flow_filelinking.yaml0000644000000000000000000000006414563435623013775 0ustar rootroot- parameter: user_db target: input_db/COCONUT.psv input_db/0000755000000000000000000000000014563435623011373 5ustar rootrootinput_db/COCONUT.psv0000777000000000000000000000000014563435623030577 2/data/nf_data/spectrallibraries/server/MGF/STRUCTURE/Chemwalker/COCONUT.psvustar rootrootjob_dag.html0000644000000000000000000001322014563435747012047 0ustar rootroot Nextflow Cytoscape.js with Dagre

Nextflow Cytoscape.js with Dagre

job_parameters.yaml0000644000000000000000000000134014563435623013446 0ustar rootrootOMETAFLOW_SERVER: http://ometaflow-launchserver:4000 OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library OMETAMASST_SERVER: http://ometamasst-web:5000/masst OMETATASK: b7da5a5d55334f3090d07712971df236 OMETAUSER: gsarini adduct: '[M+H]+' comp: '0' create_time: 2024-02-15 08:27:34 PST-0800 description: chemwalker_006_spl_GSA_ionsexclusivoslista_semruido ion_mode: '1' outdir: /data/nf_data/server/nf_tasks/b7da5a5d55334f3090d07712971df236 ppm: '15' task: b7da5a5d55334f3090d07712971df236 taskid: 834d956aa8b54757915e1a93af2866b4 user_db: /data/nf_data/server/nf_tasks/b7da5a5d55334f3090d07712971df236/input_db/COCONUT.psv workflow: FBMN-gnps2 workflow_version: SERVER:0.1.2;WORKFLOW:0.1 workflowname: chemwalker_nextflow_workflow job_report.html0000644000000000000000001311547514563435747012652 0ustar rootroot [intergalactic_gilbert] Nextflow Workflow Report

Nextflow workflow report

[intergalactic_gilbert]

Workflow execution completed successfully!
Run times
15-Feb-2024 16:27:37 - 15-Feb-2024 16:28:58 (duration: 1m 21s)
  1 succeeded  
  0 cached  
  0 ignored  
  0 failed  
Nextflow command
nextflow run /app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/b7da5a5d55334f3090d07712971df236/job_parameters.yaml -w /data/nf_data/server/nf_work/b7da5a5d55334f3090d07712971df236 -with-report /data/nf_data/server/nf_tasks/b7da5a5d55334f3090d07712971df236/job_report.html -with-timeline /data/nf_data/server/nf_tasks/b7da5a5d55334f3090d07712971df236/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/b7da5a5d55334f3090d07712971df236/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/b7da5a5d55334f3090d07712971df236' -c /app/launchserver/nextflow.config
CPU-Hours
(a few seconds)
Launch directory
/data/nf_data/server/nf_tasks/b7da5a5d55334f3090d07712971df236
Work directory
/data/nf_data/server/nf_work/b7da5a5d55334f3090d07712971df236
Project directory
/app/workflows_user/chemwalker_nextflow_workflow
Script name
nf_workflow.nf
Script ID
22c5c29e0ccaf7f23dd7b0d45f786d9f
Workflow session
c1dc76a4-58c1-4878-ae4e-bbfbad5d1968
Workflow profile
standard
Nextflow version
version 21.10.0, build 5640 (11-11-2021 18:27 UTC)

Resource Usage

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

CPU

Memory

Job Duration

I/O

Tasks

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

(tasks table omitted because the dataset is too big)
job_timeline.html0000644000000000000000000075373714563435747013152 0ustar rootroot

Processes execution timeline

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

nextflow_stdout.log0000644000000000000000000000102014563435750013534 0ustar rootrootN E X T F L O W ~ version 21.10.0 Launching `/app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf` [intergalactic_gilbert] - revision: 22c5c29e0c [- ] process > chemWalker - executor > local (1) [c0/941098] process > chemWalker (1) [ 0%] 0 of 1 executor > local (1) [c0/941098] process > chemWalker (1) [100%] 1 of 1 ✔ executor > local (1) [c0/941098] process > chemWalker (1) [100%] 1 of 1 ✔ Completed at: 15-Feb-2024 16:28:59 Duration : 1m 22s CPU hours : (a few seconds) Succeeded : 1 nf_cmd.sh0000644000000000000000000000116214563435623011351 0ustar rootrootnextflow run /app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/b7da5a5d55334f3090d07712971df236/job_parameters.yaml -w /data/nf_data/server/nf_work/b7da5a5d55334f3090d07712971df236 -with-report /data/nf_data/server/nf_tasks/b7da5a5d55334f3090d07712971df236/job_report.html -with-timeline /data/nf_data/server/nf_tasks/b7da5a5d55334f3090d07712971df236/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/b7da5a5d55334f3090d07712971df236/job_dag.html -with-weblog http://localhost:4000/nf_weblog/b7da5a5d55334f3090d07712971df236 -c /app/launchserver/nextflow.confignf_output/0000755000000000000000000000000014563435747011621 5ustar rootrootnf_output/random_walk_output.graphml0000644000000000000000000024321314563435747017120 0ustar rootroot 1.0 InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) CCMSLIB00005883746 Imidazopyrimidines O=C1NC2=C(NC=N2)C(=O)N1 77 1.0 1.0,0.9929158191506392 InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H 107.03711378,107.03711378 CNP0343249,CNP0275958 C6H5NO,C6H5NO nan,nan O=CC1=NC=CC=C1,O=CC=1C=NC=CC1 120,120 1.0,0.9949074961957663 1.0 InChI=1S/C9H8N2O/c10-9(12)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H2,10,12) CCMSLIB00006449135 Indoles and derivatives O=C(N)C1=CNC=2C=CC=CC21 139 1.0 1.0,0.8312360544567048,0.8226362580021688,0.7322894308142323,0.704380853133491,0.6942568901084955,0.6895428838027606,0.6844004715997426,0.6331346933838519,0.5828595960256805,0.5739198077199112 InChI=1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9),InChI=1S/C7H15NO/c1-2-3-4-5-6-7-8-9/h7,9H,2-6H2,1H3,InChI=1S/C7H15NO/c1-3-4-5-6-7(2)8-9/h9H,3-6H2,1-2H3,InChI=1S/C7H15NO/c1-3-5-7(8-9)6-4-2/h9H,3-6H2,1-2H3,InChI=1S/C7H15NO/c1-6(2)4-5-7(3)8-9/h6,9H,4-5H2,1-3H3,InChI=1S/C7H15NO/c1-6(2)4-5-8-7(3)9/h6H,4-5H2,1-3H3,(H,8,9),InChI=1S/C7H15NO/c1-4-8-7(5-9)6(2)3/h5-8H,4H2,1-3H3,InChI=1S/C7H15NO/c9-7-6-8-4-2-1-3-5-8/h9H,1-7H2,InChI=1S/C7H15NO/c1-6(9)7(2,3)5-8-4/h8H,5H2,1-4H3,InChI=1S/C7H15NO/c1-5(2)7(8-9)6(3)4/h5-6,9H,1-4H3,InChI=1S/C7H15NO/c1-3-5-8(7-9)6-4-2/h7H,3-6H2,1-2H3 129.1153641,129.1153641,129.1153641,129.1153641,129.1153641,129.1153641,129.1153641,129.1153641,129.1153641,129.1153641,129.1153641 CNP0248097,CNP0389770,CNP0241223,CNP0366648,CNP0165038,CNP0189958,CNP0204721,CNP0303387,CNP0433251,CNP0192738,CNP0082253 C7H15NO,C7H15NO,C7H15NO,C7H15NO,C7H15NO,C7H15NO,C7H15NO,C7H15NO,C7H15NO,C7H15NO,C7H15NO nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(N)CCCCCC,ON=CCCCCCC,ON=C(C)CCCCC,ON=C(CCC)CCC,ON=C(C)CCC(C)C,O=C(NCCC(C)C)C,O=CC(NCC)C(C)C,OCCN1CCCCC1,O=C(C)C(C)(C)CNC,ON=C(C(C)C)C(C)C,O=CN(CCC)CCC 13,13,13,13,13,13,13,13,13,13,13 1.0,0.6478598292147537,0.6495355824464354,0.6192340475027828,0.6202996255571692,0.762885657347595,0.7406236809510129,0.6944651770261119,0.6991088694177188,0.5653288071944698,0.5990646598051039 1.0,0.9473763345245394,0.9389119620073918,0.9389119620073918,0.9021650006694494,0.8887814759042076,0.8536208859138017,0.8520345145662652,0.8244182246443057,0.6937960724922263,0.6599443180714557,0.6469837049963519,0.6469837049963519,0.6329509785158237,0.54429190545719,0.4702875897482228 InChI=1S/C6H13NO/c1-5(2)3-6(7)4-8/h4-6H,3,7H2,1-2H3,InChI=1S/C6H13NO/c1-3-5(2)6(7)4-8/h4-6H,3,7H2,1-2H3,InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8),InChI=1S/C6H13NO/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H2,7,8),InChI=1S/C6H13NO/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H2,7,8),InChI=1S/C6H13NO/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H2,7,8),InChI=1S/C6H13NO/c8-5-6-3-1-2-4-7-6/h6-8H,1-5H2,InChI=1S/C6H13NO/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H2,7,8),InChI=1S/C6H13NO/c1-5(8)4-6(2,3)7/h4,7H2,1-3H3,InChI=1S/C6H13NO/c1-5(2)6(4-8)7-3/h4-7H,1-3H3,InChI=1S/C6H13NO/c1-7(8)5-3-2-4-6-7/h2-6H2,1H3,InChI=1S/C6H13NO/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8),InChI=1S/C6H13NO/c1-5(2)4-7-6(3)8/h5H,4H2,1-3H3,(H,7,8),InChI=1S/C6H13NO/c1-8-5-6-3-2-4-7-6/h6-7H,2-5H2,1H3,InChI=1S/C6H13NO/c1-5(2)7(4)6(3)8/h5H,1-4H3,InChI=1S/C6H13NO/c1-2-7-3-5-8-6-4-7/h2-6H2,1H3 115.099714036,115.099714036,115.099714036,115.099714036,115.099714036,115.099714036,115.099714036,115.099714036,115.099714036,115.099714036,115.099714036,115.099714036,115.099714036,115.099714036,115.099714036,115.099714036 CNP0334473,CNP0141097,CNP0077222,CNP0148296,CNP0263004,CNP0105662,CNP0335046,CNP0189423,CNP0308677,CNP0413057,CNP0052569,CNP0029542,CNP0330824,CNP0414825,CNP0111110,CNP0382188 C6H13NO,C6H13NO,C6H13NO,C6H13NO,C6H13NO,C6H13NO,C6H13NO,C6H13NO,C6H13NO,C6H13NO,C6H13NO,C6H13NO,C6H13NO,C6H13NO,C6H13NO,C6H13NO Organonitrogen compounds,nan,nan,nan,nan,nan,nan,nan,nan,Organonitrogen compounds,Piperidines,nan,nan,nan,nan,nan O=CC(N)CC(C)C,O=CC(N)C(C)CC,O=C(N)CCCCC,O=C(N)CCC(C)C,O=C(N)C(C)CCC,O=C(N)CC(C)CC,OCC1NCCCC1,O=C(N)C(CC)CC,O=C(C)CC(N)(C)C,O=CC(NC)C(C)C,[O-][N+]1(C)CCCCC1,O=C(NCCCC)C,O=C(NCC(C)C)C,O(C)CC1NCCC1,O=C(N(C)C(C)C)C,O1CCN(CC)CC1 135594,135594,135594,135594,135594,135594,135594,135594,135594,135594,135594,135594,135594,135594,135594,135594 1.0,0.9711125685861557,0.9520552671590553,0.9419770726068628,0.921805058443159,0.9144582563867398,0.9248855862790627,0.8829481161200715,0.8843375309677025,0.8061726399195877,0.7653190017184861,0.7582381954837601,0.7534163389965333,0.7981549094880253,0.6991171903519704,0.6653291808407855 1.0,0.6202507349401191,0.5999685667769781,0.59996245203592,0.5878088863418837,0.5611811474500988,0.4903311393935325 InChI=1S/C5H6N2O/c6-5(8)4-2-1-3-7-4/h1-3,7H,(H2,6,8),InChI=1S/C5H6N2O/c8-7-4-5-2-1-3-6-5/h1-4,6,8H,InChI=1S/C5H6N2O/c1-5-4-7(8)3-2-6-5/h2-4H,1H3,InChI=1S/C5H6N2O/c1-5-4-6-2-3-7(5)8/h2-4H,1H3,InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3,InChI=1S/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7),InChI=1S/C5H6N2O/c1-8-5-4-6-2-3-7-5/h2-4H,1H3 110.048012812,110.048012812,110.048012812,110.048012812,110.048012812,110.048012812,110.048012812 CNP0365861,CNP0104313,CNP0086485,CNP0017992,CNP0241131,CNP0083568,CNP0003478 C5H6N2O,C5H6N2O,C5H6N2O,C5H6N2O,C5H6N2O,C5H6N2O,C5H6N2O nan,Pyrroles,nan,nan,nan,nan,nan O=C(N)C1=CC=CN1,ON=CC1=CC=CN1,[O-][N+]=1C=CN=C(C1)C,[O-][N+]=1C=CN=CC1C,O=C(N1C=NC=C1)C,O=CCC=1N=CNC1,N=1C=CN=C(OC)C1 23,23,23,23,23,23,23 1.0,0.8260675629684332,0.7819560096341418,0.7828904974600408,0.7749168837151976,0.7602155475192534,0.7199259421681897 1.0 InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) CCMSLIB00000841516 Benzene and substituted derivatives NC(=O)C1=CC=CC=C1 58 1.0 1.0,0.8628496469861359,0.8417999257012059,0.8413476436756542,0.8345825043771624,0.8297768984413539,0.7848959963027398,0.6248414302516955,0.5863056086534213,0.455601683039009,0.3390977613583513,0.3087158935061987,0.300995128869569,0.2822222109932552,0.250463148877652,0.1450870266136837 InChI=1S/C8H11NO/c1-6(9)7-2-4-8(10)5-3-7/h2-6,10H,9H2,1H3,InChI=1S/C8H11NO/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6,9H2,1H3,InChI=1S/C8H11NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,6,9H2,1H3,InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3,InChI=1S/C8H11NO/c1-2-3-4-5-6-7-8(9)10/h4-5H,2-3H2,1H3,(H2,9,10),InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3,InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3,InChI=1S/C8H11NO/c10-7-4-3-6-2-1-5-9-8(6)7/h9H,1-5H2,InChI=1S/C8H11NO/c1-3-7(9-5-1)8-4-2-6-10-8/h2,4,6-7,9H,1,3,5H2,InChI=1S/C8H11NO/c1-9-8-5-3-2-4-7(8)6-10/h2-5,9-10H,6H2,1H3,InChI=1S/C8H11NO/c1-3-8(10)7-5-4-6-9(7)2/h4-6H,3H2,1-2H3,InChI=1S/C8H11NO/c1-3-7-8(10)5-4-6(2)9-7/h4-5,10H,3H2,1-2H3,InChI=1S/C8H11NO/c1-6(10)8-4-2-3-7(8)5-9/h7-8H,2-4H2,1H3,InChI=1S/C8H11NO/c1-9(2)7-5-3-4-6-8(7)10/h3-6,10H,1-2H3,InChI=1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3,InChI=1S/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3 137.084063972,137.084063972,137.084063972,137.084063972,137.084063972,137.084063972,137.084063972,137.084063972,137.084063972,137.084063972,137.084063972,137.084063972,137.084063972,137.084063972,137.084063972,137.084063972 CNP0292009,CNP0216942,CNP0294075,CNP0143724,CNP0372311,CNP0028982,CNP0071165,CNP0242482,CNP0261874,CNP0310287,CNP0151134,CNP0422716,CNP0001282,CNP0396984,CNP0359899,CNP0155701 C8H11NO,C8H11NO,C8H11NO,C8H11NO,C8H11NO,C8H11NO,C8H11NO,C8H11NO,C8H11NO,C8H11NO,C8H11NO,C8H11NO,C8H11NO,C8H11NO,C8H11NO,C8H11NO nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,Benzene and substituted derivatives OC1=CC=C(C=C1)C(N)C,O(C)CC=1C=CC=CC1N,O(C=1C=CC=CC1CN)C,O(C1=CC=C(C=C1)CN)C,O=C(C#CC=CCCC)N,O(C1=CC=C(C=C1N)C)C,O(C1=CC=C(N)C=C1)CC,O=C1C=2NCCCC2CC1,O1C=CC=C1C2NCCC2,OCC=1C=CC=CC1NC,O=C(C1=CC=CN1C)CC,OC1=CC=C(N=C1CC)C,N#CC1CCCC1C(=O)C,OC=1C=CC=CC1N(C)C,O=C(C1=CC=CN1CC)C,[O-][N+](C=1C=CC=CC1)(C)C 78,78,78,78,78,78,78,78,78,78,78,78,78,78,78,78 1.0,0.7784330795417846,0.7919740306404769,0.8018952171121823,0.7377758674200726,0.7813101233381067,0.7345899622546054,0.6506422307291336,0.64228415119611,0.611302523796947,0.5475523916931933,0.5535261486675748,0.5174260292825115,0.5276580970047074,0.5135938470241241,0.4615684337261998 1.0,0.9382876210613594,0.9303660901960472,0.8916224011115833,0.8916224011115833,0.8533139754891962,0.8531205357143855,0.7762048385440491,0.7189429556049166,0.6984528333202937,0.6971685018633418,0.6864822170237832,0.4999788942838743,0.4238352369330789,0.3756387970569203,0.3396231885349527,0.3183103259171142,0.3157216476160899,0.3101318635755292,0.3101318635755292,0.2827897503645354 InChI=1S/C7H8N2O/c8-9-5-6-3-1-2-4-7(6)10/h1-5,9H,8H2,InChI=1S/C7H8N2O/c8-7-4-2-1-3-6(7)5-9-10/h1-5,10H,8H2,InChI=1S/C7H8N2O/c8-7-3-1-6(2-4-7)5-9-10/h1-5,10H,8H2,InChI=1S/C7H8N2O/c1-5-4-6(8)2-3-7(5)9-10/h2-4H,8H2,1H3,InChI=1S/C7H8N2O/c1-5-4-6(9-10)2-3-7(5)8/h2-4H,8H2,1H3,InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10),InChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10),InChI=1S/C7H8N2O/c1-4-5(2)10-7(9)6(4)3-8/h9H2,1-2H3,InChI=1S/C7H8N2O/c1-5-2-3-9-4-6(5)7(8)10/h2-4H,1H3,(H2,8,10),InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10),InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9),InChI=1S/C7H8N2O/c8-7(10)2-1-6-3-4-9-5-6/h1-5,9H,(H2,8,10),InChI=1S/C7H8N2O/c1-6-2-3-8-4-7(6)5-9-10/h2-5,10H,1H3,InChI=1S/C7H8N2O/c1-6(9-10)7-4-2-3-5-8-7/h2-5,10H,1H3,InChI=1S/C7H8N2O/c10-6-8-9-7-4-2-1-3-5-7/h1-6,9H,(H,8,10),InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10),InChI=1S/C7H8N2O/c1-5(10)7-3-4-8-6(2)9-7/h3-4H,1-2H3,InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3,InChI=1S/C7H8N2O/c1-5-3-8-4-7(9-5)6(2)10/h3-4H,1-2H3,InChI=1S/C7H8N2O/c1-5-3-9-7(4-8-5)6(2)10/h3-4H,1-2H3,InChI=1S/C7H8N2O/c1-6(2)7(10)9-4-3-8-5-9/h3-5H,1H2,2H3 136.063662876,136.063662876,136.063662876,136.063662876,136.063662876,136.063662876,136.063662876,136.063662876,136.063662876,136.063662876,136.063662876,136.063662876,136.063662876,136.063662876,136.063662876,136.063662876,136.063662876,136.063662876,136.063662876,136.063662876,136.063662876 CNP0076151,CNP0310844,CNP0185919,CNP0033954,CNP0042604,CNP0187494,CNP0400589,CNP0359978,CNP0051605,CNP0279748,CNP0049137,CNP0230451,CNP0030608,CNP0145934,CNP0045586,CNP0108098,CNP0002761,CNP0253592,CNP0203501,CNP0296549,CNP0302213 C7H8N2O,C7H8N2O,C7H8N2O,C7H8N2O,C7H8N2O,C7H8N2O,C7H8N2O,C7H8N2O,C7H8N2O,C7H8N2O,C7H8N2O,C7H8N2O,C7H8N2O,C7H8N2O,C7H8N2O,C7H8N2O,C7H8N2O,C7H8N2O,C7H8N2O,C7H8N2O,C7H8N2O nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Pyrroles,nan,nan,nan,Pyridines and derivatives,nan,Organooxygen compounds,nan,nan,nan O=C1C=CC=CC1=CNN,ON=CC=1C=CC=CC1N,ON=CC1=CC=C(N)C=C1,O=NC1=CC=C(N)C=C1C,O=NC1=CC=C(N)C(=C1)C,O=C(N)C=1C=CC=CC1N,N=C(O)C=1C=CC=C(N)C1,N#CC1=C(OC(=C1C)C)N,O=C(N)C=1C=NC=CC1C,O=C(N)NC=1C=CC=CC1,ON=C(N)C=1C=CC=CC1,N=C(O)C=CC=1C=CNC1,ON=CC=1C=NC=CC1C,ON=C(C1=NC=CC=C1)C,O=CNNC=1C=CC=CC1,O=C(NC)C=1C=NC=CC1,O=C(C1=NC(=NC=C1)C)C,O=C(C1=NC=CN=C1C)C,O=C(C=1N=C(C=NC1)C)C,O=C(C1=NC=C(N=C1)C)C,O=C(C(=C)C)N1C=NC=C1 132,132,132,132,132,132,132,132,132,132,132,132,132,132,132,132,132,132,132,132,132 0.7962942247773228,0.830252168720392,0.8292474339568644,0.7784933131884092,0.7754375033954242,1.0,0.9567573822262135,0.7068444984188539,0.8087353699282454,0.6833417645723467,0.7361011140571054,0.692250937927762,0.635669593711217,0.5940386110746703,0.5458777103610404,0.6226133235932282,0.5239106017179436,0.5244138610011599,0.5219883674094756,0.5226979660619023,0.5052716799600627 1.0,0.6696535332309992 InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2,InChI=1S/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2 104.062600256,104.062600256 CNP0111430,CNP0344536 C8H8,C8H8 nan,nan C=CC=1C=CC=CC1,C=1C=CC2=C(C1)CC2 148,148 1.0,0.7979113790401344 1.0,0.987999543658316,0.9395607700253517,0.1793058072697656 InChI=1S/C10H7NO/c12-7-8-3-4-10-9(6-8)2-1-5-11-10/h1-7H,InChI=1S/C10H7NO/c12-7-8-5-6-11-10-4-2-1-3-9(8)10/h1-7H,InChI=1S/C10H7NO/c11-6-7-2-1-3-9-8(7)4-5-10(9)12/h1-3H,4-5H2,InChI=1S/C7H10O4/c1-4(8)6(5(2)9)7(10)11-3/h8H,1-3H3/p-1 157.052763844,157.052763844,157.052763844,157.05063234791 CNP0375851,CNP0294524,CNP0178883,CNP0362390 C10H7NO,C10H7NO,C10H7NO,C7H9O4- nan,nan,nan,nan O=CC1=CC=C2N=CC=CC2=C1,O=CC=1C=CN=C2C=CC=CC21,N#CC1=CC=CC=2C(=O)CCC12,O=C(OC)C(C(=O)C)=C([O-])C 165,165,165,165 1.0,0.9885307726975352,0.9691104553642147,0.5451231382289543 1.0,0.9670050641352804,0.9026612245149904,0.9021830494815836,0.8846471180289831,0.8553816460992868,0.849927378982162,0.8321589567039693,0.8300412914214463,0.7063315188226821,0.6993874343213817,0.5463182613276283,0.4803839837684855,0.4709988616749782,0.4508798668530053,0.3825208992811934,0.3738022614170385,0.2774367015176765,0.2362199526915692 InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11),InChI=1S/C7H9N5/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h3-4H,2H2,1H3,(H2,8,9,10),InChI=1S/C7H9N5/c1-4-5-6(12(2)11-4)7(8)10-3-9-5/h3H,1-2H3,(H2,8,9,10),InChI=1S/C7H9N5/c1-4-5-6(8)9-3-10-7(5)12(2)11-4/h3H,1-2H3,(H2,8,9,10),InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3,InChI=1S/C6H13NO4/c1-10-6-5(9)4(8)3(7)2-11-6/h3-6,8-9H,2,7H2,1H3,InChI=1S/C6H13NO4/c1-2-4(8)3(7)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3,InChI=1S/C6H13NO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,7H2,1H3,InChI=1S/C6H13NO4/c1-7-4-3(8)2-11-6(10)5(4)9/h3-10H,2H2,1H3,InChI=1S/C6H13NO4/c1-3(8)5(10)6(11)4(9)2-7/h2-11H,1H3,InChI=1S/C6H13NO4/c1-2-11-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10),InChI=1S/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3,InChI=1S/C6H13NO4/c1-3(4(9)2-8)5(7)6(10)11/h3-5,8-9H,2,7H2,1H3,(H,10,11),InChI=1S/C6H13NO4/c1-6(11,3-8)2-4(7)5(9)10/h4,8,11H,2-3,7H2,1H3,(H,9,10),InChI=1S/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3,InChI=1S/C6H13NO4/c7-6(3-9)5(10)4(1-8)2-11-6/h4-5,8-10H,1-3,7H2,InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2,InChI=1S/C6H13NO4/c7-4(3-9)6(11)5(10)1-2-8/h3-6,8,10-11H,1-2,7H2,InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11) 163.085795288,163.085795288,163.085795288,163.085795288,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896 CNP0274693,CNP0159975,CNP0022937,CNP0418392,CNP0374125,CNP0186074,CNP0244489,CNP0213905,CNP0264405,CNP0091788,CNP0242428,CNP0118352,CNP0241945,CNP0316201,CNP0324106,CNP0320481,CNP0165533,CNP0076762,CNP0107745 C7H9N5,C7H9N5,C7H9N5,C7H9N5,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4 nan,nan,nan,Pyrazolopyrimidines,Organooxygen compounds,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan N1=CN=C(C=2NC=NC12)N(C)C,N=1C=NC2=C(N=CN2CC)C1N,N=1C=NC=2C(=NN(C2C1N)C)C,N=1C=NC2=C(C1N)C(=NN2C)C,OC1OC(C)C(N)C(O)C1O,OC1C(OC)OCC(N)C1O,OC1OC(C)C(O)C(N)C1O,OC1OC(C)C(O)C(O)C1N,OC1OCC(O)C(NC)C1O,N=CC(O)C(O)C(O)C(O)C,O=C(O)C(N)C(O)COCC,O=CC(O)C(N)C(O)C(O)C,O=C(O)C(N)C(C)C(O)CO,O=C(O)C(N)CC(O)(C)CO,O=CC(N)C(O)C(O)C(O)C,OCC1COC(N)(CO)C1O,OCC1NC(CO)C(O)C1O,O=CC(N)C(O)C(O)CCO,O=C(O)CN(CCO)CCO 136,136,136,136,136,136,136,136,136,136,136,136,136,136,136,136,136,136,136 1.0,0.9823594258200193,0.9500267097979573,0.9466509865384887,0.9291009082069365,0.9136515714779019,0.9107946744678911,0.9014882131257019,0.9003485402374509,0.836700740948808,0.8322223024979973,0.7518083910238589,0.7175837896129872,0.7126469500490794,0.7018281738736889,0.665206147598981,0.660915167656648,0.6102726182994374,0.5886786254553744 1.0,0.9611219189283868,0.9487606170474976,0.9070912271188342,0.7749188349768869,0.1358584722427799,0.1358584722427799,0.1270863929406403 InChI=1S/C6H6O2/c1-2-5-3-4-6(7)8-5/h2-4H,1H3,InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3,InChI=1S/C6H6O2/c1-5-4-6(7)2-3-8-5/h2-4H,1H3,InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3,InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-2H,3-4H2,InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H,InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H,InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H 110.036779432,110.036779432,110.036779432,110.036779432,110.036779432,110.036779432,110.036779432,110.036779432 CNP0289286,CNP0142902,CNP0179458,CNP0350272,CNP0076081,CNP0143972,CNP0246516,CNP0204128 C6H6O2,C6H6O2,C6H6O2,C6H6O2,C6H6O2,C6H6O2,C6H6O2,C6H6O2 nan,nan,Pyrans,nan,nan,Phenols,nan,nan O=C1OC(C=C1)=CC,O=CC=1OC(=CC1)C,O=C1C=COC(=C1)C,O=C(C=1OC=CC1)C,O=C1C=CC(=O)CC1,OC=1C=CC=CC1O,OC1=CC=C(O)C=C1,O=CC=CC=CC=O 53,53,53,53,53,53,53,53 0.9525425809082576,1.0,0.9189611683253666,0.9394992480912667,0.8002181238900329,0.40751564036669463,0.40838081392712283,0.39394773729116433 1.0,0.7311892739860817,0.5651043292558895,0.5646156073198524,0.3278732367521178,0.2791243642051696,0.2695700825184917,0.2147832046179481,0.2142849555388575 InChI=1S/C5H5NO2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7),InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7),InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8),InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8),InChI=1S/C5H5NO2/c1-3-2-4(7)6-5(3)8/h2H,1H3,(H,6,7,8),InChI=1S/C5H5NO2/c1-4(7)5-6-2-3-8-5/h2-3H,1H3,InChI=1S/C5H5NO2/c1-8-5(7)3-2-4-6/h2-3H,1H3,InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8),InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8) 111.0320284,111.0320284,111.0320284,111.0320284,111.0320284,111.0320284,111.0320284,111.0320284,111.0320284 CNP0268469,CNP0258387,CNP0331002,CNP0207521,CNP0134947,CNP0002710,CNP0257494,CNP0082051,CNP0381187 C5H5NO2,C5H5NO2,C5H5NO2,C5H5NO2,C5H5NO2,C5H5NO2,C5H5NO2,C5H5NO2,C5H5NO2 nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(N)C=1OC=CC1,O=C1C=CNC=C1O,O=C(O)C1=CC=CN1,O=C(O)C=1C=CNC1,O=C1C=C(C(=O)N1)C,O=C(C1=NC=CO1)C,N#CC=CC(=O)OC,OC1=NC=CC=C1O,OC1=NC=C(O)C=C1 61,61,61,61,61,61,61,61,61 1.0,0.8536760951286999,0.8052040484293962,0.786922126650109,0.6341308799712477,0.6117992197947993,0.6003841661444407,0.5818190251548351,0.5813892350239233 1.0 InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2 122.04015056 CNP0335773 C4H10O2S nan OCCSCCO 149 1.0 1.0,0.9083702710724024,0.9083702710724024,0.8952356072682651,0.8706296824817843,0.8684502055960326,0.865746177800821,0.8652957887188794,0.8621396587692558,0.8468471447365542,0.841586290735551,0.8171900845962695,0.6481413831886643,0.6245956182297083,0.6215746944482211 InChI=1S/C6H7NO2/c1-5-2-3-6(9-5)4-7-8/h2-4,8H,1H3,InChI=1S/C6H7NO2/c1-4-2-5(6(8)9)7-3-4/h2-3,7H,1H3,(H,8,9),InChI=1S/C6H7NO2/c1-4-2-3-7-5(4)6(8)9/h2-3,7H,1H3,(H,8,9),InChI=1S/C6H7NO2/c8-6(9)5-2-1-3-7-4-5/h1-2,4-5H,3H2,(H,8,9),InChI=1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2,InChI=1S/C6H7NO2/c8-5-7-4-6-2-1-3-9-6/h1-3,5H,4H2,(H,7,8),InChI=1S/C6H7NO2/c1-4-2-5(8)7-6(9)3-4/h2-3H,1H3,(H2,7,8,9),InChI=1S/C6H7NO2/c1-4-3-7-6(9)2-5(4)8/h2-3H,1H3,(H2,7,8,9),InChI=1S/C6H7NO2/c1-4-6(9)5(8)2-3-7-4/h2-3,9H,1H3,(H,7,8),InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2,InChI=1S/C6H7NO2/c8-4-5-1-2-6(9)3-7-5/h1-3,8-9H,4H2,InChI=1S/C6H7NO2/c1-9-6-5(8)3-2-4-7-6/h2-4,8H,1H3,InChI=1S/C6H7NO2/c1-4-3-5(8)7(2)6(4)9/h3H,1-2H3,InChI=1S/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3,InChI=1S/C6H7NO2/c1-9-6-4-7-3-2-5(6)8/h2-4H,1H3,(H,7,8) 125.047678464,125.047678464,125.047678464,125.047678464,125.047678464,125.047678464,125.047678464,125.047678464,125.047678464,125.047678464,125.047678464,125.047678464,125.047678464,125.047678464,125.047678464 CNP0143047,CNP0109431,CNP0198389,CNP0025301,CNP0146563,CNP0029329,CNP0028519,CNP0017901,CNP0416033,CNP0176630,CNP0288074,CNP0055948,CNP0017910,CNP0239045,CNP0190346 C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2 nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenols,nan,nan,nan,nan,nan ON=CC=1OC(=CC1)C,O=C(O)C1=CC(=CN1)C,O=C(O)C=1NC=CC1C,O=C(O)C1C=NCC=C1,O=CC1=CC=C(N1)CO,O=CNCC=1OC=CC1,OC=1N=C(O)C=C(C1)C,O=C1C=C(O)C(=CN1)C,O=C1C=CNC(=C1O)C,OC1=CC=C(O)C(N)=C1,OC1=CN=C(C=C1)CO,OC1=CC=CN=C1OC,O=C1C=C(C(=O)N1C)C,O=C(OC)C1=CC=CN1,O=C1C=CNC=C1OC 62,62,62,62,62,62,62,62,62,62,62,62,62,62,62 1.0,0.957584682279075,0.9576636487785407,0.9515022921131867,0.938812729427688,0.935477536232663,0.9390097465113825,0.93560621345354,0.9341957720700571,0.9242234428776425,0.9237652451598235,0.9138744741027004,0.8271984377052206,0.8162879856573131,0.8161277253256393 1.0,0.9586507413756068,0.8832821479651096,0.7352803009915425,0.7279282978120278 InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H,InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7),InChI=1S/C5H5NO/c7-5-6-3-1-2-4-6/h1-5H,InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7),InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H 95.03711378,95.03711378,95.03711378,95.03711378,95.03711378 CNP0105766,CNP0415820,CNP0265883,CNP0105400,CNP0191812 C5H5NO,C5H5NO,C5H5NO,C5H5NO,C5H5NO Organooxygen compounds,nan,Pyrroles,nan,nan O=CC1=CC=CN1,O=C1C=CNC=C1,O=CN1C=CC=C1,OC1=NC=CC=C1,OC=1C=NC=CC1 130,130,130,130,130 1.0,0.8478166487894988,0.7995089329854331,0.8184808991143652,0.8525409157980082 1.0 InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H 102.046950192 CNP0227628 C8H6 nan C#CC=1C=CC=CC1 364 1.0 1.0,0.953625765733751,0.9518031230504476,0.9477629016918364,0.8324814914832794,0.8265477495042243,0.817896553435366,0.8010070166736317,0.7999980678446836,0.7791278879343855,0.7698870996608387,0.7649328936261259,0.7542217440812571,0.7094105172614712,0.7039233989977033,0.7039233989977033,0.7034471653930771,0.6961939807033742,0.6028100069622777,0.5976035097624498,0.1378818099066223,0.1378818099066223,0.1378818099066223 InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2,InChI=1S/C10H9NO/c1-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3,InChI=1S/C10H9NO/c1-7-3-2-4-9-8(6-12)5-11-10(7)9/h2-6,11H,1H3,InChI=1S/C10H9NO/c1-7-9(6-12)8-4-2-3-5-10(8)11-7/h2-6,11H,1H3,InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,InChI=1S/C10H9NO/c1-2-4-9-7(3-1)8(5-11-9)10-6-12-10/h1-5,10-11H,6H2,InChI=1S/C10H9NO/c12-10-3-1-8-5-6-11-7-9(8)2-4-10/h2,4-7H,1,3H2,InChI=1S/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3,InChI=1S/C10H9NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-6H,1H3,(H,11,12),InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3,InChI=1S/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3,InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3,InChI=1S/C10H9NO/c1-2-7-8-5-3-4-6-9(8)11-10(7)12/h2-6H,1H3,(H,11,12),InChI=1S/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12),InChI=1S/C10H9NO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-6,12H,11H2,InChI=1S/C10H9NO/c11-10-3-1-2-7-4-5-8(12)6-9(7)10/h1-6,12H,11H2,InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3,InChI=1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12),InChI=1S/C10H9NO/c12-7-9-6-5-8-3-1-2-4-10(8)11-9/h1-6,12H,7H2,InChI=1S/C10H9NO/c12-7-8-5-6-11-10-4-2-1-3-9(8)10/h1-6,12H,7H2,InChI=1S/C10H9NO/c1-12-9-2-3-10-7(5-9)4-8(10)6-11/h2-3,5,8H,4H2,1H3,InChI=1S/C10H9NO/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-7H,1H3,InChI=1S/C10H9NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7H,1H3 159.068413908,159.068413908,159.068413908,159.068413908,159.068413908,159.068413908,159.068413908,159.068413908,159.068413908,159.068413908,159.068413908,159.068413908,159.068413908,159.068413908,159.068413908,159.068413908,159.068413908,159.068413908,159.068413908,159.068413908,159.068413908,159.068413908,159.068413908 CNP0203676,CNP0174507,CNP0143335,CNP0132549,CNP0123557,CNP0279930,CNP0312086,CNP0296538,CNP0344629,CNP0113091,CNP0076616,CNP0402989,CNP0115557,CNP0373109,CNP0030837,CNP0058557,CNP0029119,CNP0132288,CNP0090515,CNP0373245,CNP0029799,CNP0211278,CNP0327482 C10H9NO,C10H9NO,C10H9NO,C10H9NO,C10H9NO,C10H9NO,C10H9NO,C10H9NO,C10H9NO,C10H9NO,C10H9NO,C10H9NO,C10H9NO,C10H9NO,C10H9NO,C10H9NO,C10H9NO,C10H9NO,C10H9NO,C10H9NO,C10H9NO,C10H9NO,C10H9NO nan,nan,nan,nan,nan,nan,nan,Quinolines and derivatives,nan,nan,nan,Indoles and derivatives,nan,nan,nan,nan,nan,Quinolines and derivatives,nan,nan,nan,nan,nan O=CCC1=CNC=2C=CC=CC21,O=CC1=CN(C=2C=CC=CC12)C,O=CC1=CNC2=C1C=CC=C2C,O=CC=1C=2C=CC=CC2NC1C,O=C1C=CC=2C=CC=CC2N1C,O1CC1C2=CNC=3C=CC=CC32,O=C1C=CC=2C=NC=CC2CC1,O=C1C=CN(C=2C=CC=CC12)C,OC1=CC(=NC=2C=CC=CC12)C,O=C(N1C=CC=2C=CC=CC21)C,N#CC(C=1C=CC=CC1)C(=O)C,O=C(C1=CNC=2C=CC=CC21)C,O=C1NC=2C=CC=CC2C1=CC,OC=1N=C2C=CC=CC2=C(C1)C,OC=1C=CC2=CC(N)=CC=C2C1,OC=1C=CC=2C=CC=C(N)C2C1,OC1=CC=CC2=CC=C(N=C12)C,OC=1N=C2C=CC=CC2=CC1C,OCC1=NC=2C=CC=CC2C=C1,OCC=1C=CN=C2C=CC=CC21,N#CC1C2=CC=C(OC)C=C2C1,N#CC=CC=1C=CC=CC1OC,N#CC=CC1=CC=C(OC)C=C1 225,225,225,225,225,225,225,225,225,225,225,225,225,225,225,225,225,225,225,225,225,225,225 1.0,0.9782312279443726,0.9779346631041657,0.9875749667749308,0.8903862518363889,0.8866354433646246,0.8722305883964262,0.8774292157643866,0.9228547631810191,0.8805135983457844,0.8373461898225416,0.860681673640395,0.820854364655589,0.875935130378878,0.947468347118462,0.943719783657476,0.8901197751534696,0.8843953651659088,0.7953062664535154,0.8010298626027604,0.4547715505287056,0.46095442589460206,0.4628525485426864 1.0,0.9792258949171526,0.8168115803963565,0.7370056417151799,0.729210937014915,0.7085932051951124,0.7085932051951124,0.7085932051951124,0.7084383285918031,0.4179089824426945,0.4179089824426945,0.4179089824426945,0.3535797074594126,0.3535538075551237,0.2057291517470472,0.2057291517470472,0.0 InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3,InChI=1S/C6H7NO/c1-5-2-3-6(4-8)7-5/h2-4,7H,1H3,InChI=1S/C6H7NO/c1-5-4-6(8)2-3-7-5/h2-4H,1H3,(H,7,8),InChI=1S/C6H7NO/c1-6(8)7-4-2-3-5-7/h2-5H,1H3,InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3,InChI=1S/C6H7NO/c1-5-2-6(8)4-7-3-5/h2-4,8H,1H3,InChI=1S/C6H7NO/c1-5-2-3-6(8)4-7-5/h2-4,8H,1H3,InChI=1S/C6H7NO/c1-5-6(8)3-2-4-7-5/h2-4,8H,1H3,InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8),InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2,InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2,InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2,InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3,InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3,InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2,InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2,InChI=1S/C6H7NO/c7-8-6-4-2-1-3-5-6/h1-5H,7H2 109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844 CNP0330162,CNP0263778,CNP0308761,CNP0238192,CNP0200282,CNP0135310,CNP0164492,CNP0418507,CNP0085670,CNP0115137,CNP0149529,CNP0172517,CNP0181639,CNP0086328,CNP0208151,CNP0397488,CNP0086444 C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=CC1=CC=CN1C,O=CC1=CC=C(N1)C,OC=1C=CN=C(C1)C,O=C(N1C=CC=C1)C,O=C(C1=CC=CN1)C,OC1=CN=CC(=C1)C,OC1=CN=C(C=C1)C,OC1=CC=CN=C1C,O=C1C=CC(=CN1)C,OC=1C=CC=CC1N,OC1=CC=C(N)C=C1,OC1=CC=CC(N)=C1,N=1C=CC=C(OC)C1,N=1C=CC=CC1OC,OCC=1C=NC=CC1,OCC=1C=CN=CC1,O(N)C=1C=CC=CC1 134,134,134,134,134,134,134,134,134,134,134,134,134,134,134,134,134 0.9256027094750939,1.0,0.8549157760313785,0.654112704553529,0.7995236470274627,0.7730514370506572,0.772011714164895,0.7720047463225449,0.7784241254710415,0.5202148438377401,0.520346688217129,0.519993784781751,0.5246788085351712,0.5259268314735451,0.6218583601565922,0.5660296843039078,0.3695282814443123 1.0,1.0,1.0,0.96085875650287,0.9570664660427236,0.9570664660427236,0.9570664660427236,0.8974213439622383,0.8444901724487808,0.8308793467808276,0.8079673035137206,0.7996466036525567,0.6167642324007887,0.5424368003270194,0.5424368003270194 InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3,InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3,InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3,InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3,InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2,InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2,InChI=1S/C8H8O/c1-2-7-5-3-4-6-8(7)9/h2-6,9H,1H2,InChI=1S/C8H8O/c9-8-5-6-3-1-2-4-7(6)8/h1-4,8-9H,5H2,InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2,InChI=1S/C8H8O/c1-2-3-4-5-6-7-8-9/h2,9H,1,7-8H2,InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2,InChI=1S/C8H8O/c1-2-4-8-6-9-5-7(8)3-1/h1-4H,5-6H2,InChI=1S/C8H8O/c1-2-9-8-6-4-3-5-7-8/h2-7H,1H2,InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2,InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 120.057514876,120.057514876,120.057514876,120.057514876,120.057514876,120.057514876,120.057514876,120.057514876,120.057514876,120.057514876,120.057514876,120.057514876,120.057514876,120.057514876,120.057514876 CNP0234694,CNP0312869,CNP0352234,CNP0296349,CNP0075870,CNP0075870,CNP0164207,CNP0043883,CNP0154763,CNP0222782,CNP0256577,CNP0243831,CNP0076291,CNP0076950,CNP0076950 C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=CC1=CC=C(C=C1)C,O=CC=1C=CC=CC1C,O=CC1=CC=CC(=C1)C,O=C(C=1C=CC=CC1)C,OC1=CC=C(C=C)C=C1,OC1=CC=C(C=C)C=C1,OC=1C=CC=CC1C=C,OC1C=2C=CC=CC2C1,O1CC1C=2C=CC=CC2,OCCC#CC#CC=C,O1C=2C=CC=CC2CC1,O1CC=2C=CC=CC2C1,O(C=C)C=1C=CC=CC1,O=CCC=1C=CC=CC1,O=CCC=1C=CC=CC1 20,20,20,20,20,20,20,20,20,20,20,20,20,20,20 0.9991219651686587,1.0,0.9988772095466533,0.9829143001175197,0.9819254426078617,0.9819254426078617,0.981729470927126,0.9494469228646059,0.9233162322888219,0.916397974805569,0.9060845643130979,0.8987896819952435,0.8096572173760125,0.7767228268904038,0.7767228268904038 1.0 InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10) CCMSLIB00000216102 Azoles C1=C(NC=N1)C=CC(=O)O 97 1.0 1.0,0.9706034336944914,0.9428535634750072,0.9259188547742756,0.917322336916408,0.9065192993361224,0.902584547360768,0.8654626177461329,0.7900484004941456,0.7583867216777744,0.6905172374993254,0.6610700964041,0.6556701884235919 InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11),InChI=1S/C7H10N2O2/c1-5-4-6(10)9(3)7(11)8(5)2/h4H,1-3H3,InChI=1S/C7H10N2O2/c8-7(11)6(10)4-5-2-1-3-9-5/h4,10H,1-3H2,(H2,8,11),InChI=1S/C7H10N2O2/c1-8-4-6(3-7(10)11)9(2)5-8/h4-5H,3H2,1-2H3,InChI=1S/C7H10N2O2/c1-5-4-8(2)7(11)9(3)6(5)10/h4H,1-3H3,InChI=1S/C7H10N2O2/c1-6(4-7(10)11)9-3-2-8-5-9/h2-3,5-6H,4H2,1H3,(H,10,11),InChI=1S/C7H10N2O2/c1-4-6(7(10)11)5(2)9(3)8-4/h1-3H3,(H,10,11),InChI=1S/C7H10N2O2/c1-5(7(10)11)2-6-3-8-4-9-6/h3-5H,2H2,1H3,(H,8,9)(H,10,11),InChI=1S/C7H10N2O2/c1-11-7(10)3-2-6-4-8-5-9-6/h4-5H,2-3H2,1H3,(H,8,9),InChI=1S/C7H10N2O2/c1-5-4-6(7(10)11-3)8-9(5)2/h4H,1-3H3,InChI=1S/C7H10N2O2/c1-5-4-6(2)9(8-5)7(10)11-3/h4H,1-3H3,InChI=1S/C7H10N2O2/c1-2-11-7(10)3-6-4-8-5-9-6/h4-5H,2-3H2,1H3,(H,8,9),InChI=1S/C7H10N2O2/c1-6(10)8-3-4-9(5-8)7(2)11/h3-4H,5H2,1-2H3 154.07422756,154.07422756,154.07422756,154.07422756,154.07422756,154.07422756,154.07422756,154.07422756,154.07422756,154.07422756,154.07422756,154.07422756,154.07422756 CNP0241783,CNP0301894,CNP0103747,CNP0085975,CNP0233790,CNP0362977,CNP0432021,CNP0226071,CNP0181741,CNP0041377,CNP0064291,CNP0326437,CNP0031955 C7H10N2O2,C7H10N2O2,C7H10N2O2,C7H10N2O2,C7H10N2O2,C7H10N2O2,C7H10N2O2,C7H10N2O2,C7H10N2O2,C7H10N2O2,C7H10N2O2,C7H10N2O2,C7H10N2O2 nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C1NCC(=O)N2CCCC12,O=C1C=C(N(C(=O)N1C)C)C,N=C(O)C(O)=CC1=NCCC1,O=C([O-])CC1=C[N+](=CN1C)C,O=C1C(=CN(C(=O)N1C)C)C,O=C(O)CC(N1C=NC=C1)C,O=C(O)C=1C(=NN(C1C)C)C,O=C(O)C(C)CC=1N=CNC1,O=C(OC)CCC1=CN=CN1,O=C(OC)C1=NN(C(=C1)C)C,O=C(OC)N1N=C(C=C1C)C,O=C(OCC)CC=1N=CNC1,O=C(N1C=CN(C(=O)C)C1)C 52,52,52,52,52,52,52,52,52,52,52,52,52 1.0,0.9967657430414477,0.96655125784655,0.9630224563994306,0.9621497448560501,0.9506245514701787,0.9524311137795817,0.9281162401534228,0.8812277375118843,0.861608589528464,0.8188931561256976,0.8020356926504605,0.7878107763052692 1.0,0.9320361020975176,0.8041976210550257,0.7975180716834712,0.7616951341324457,0.7313125747061705,0.649295556408783,0.6298501912828977,0.6237361973331202,0.614271624332731,0.6092313624260316,0.60762902058367,0.5682496777132824,0.5457452094112576,0.4625751570455941,0.4622539153116622 InChI=1S/C24H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)29-21-22(25)24(27)28/h5-6,9-10,22,25H,2-4,7-8,11-21H2,1H3,(H,27,28),InChI=1S/C24H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24(27-3)20-18-22(28-29-24)21-23(25)26-2/h4-5,18,20,22H,6-17,19,21H2,1-3H3,InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/p+1,InChI=1S/C24H42O5/c1-13(4-3-5-21(28)29)16-6-7-17-22(16)20(27)12-18-23(17)19(26)11-14-10-15(25)8-9-24(14,18)2/h13-23,25-29H,3-12H2,1-2H3,InChI=1S/C27H39NO2/c1-22(2)28(20-24-11-13-25(29-5)14-12-24)17-15-27(16-18-30-26(3,4)21-27)19-23-9-7-6-8-10-23/h6-14,22H,15-21H2,1-5H3/p+1,InChI=1S/C24H42O5/c1-5-6-11-15-24(4,28)16-14-20-19(21(25)17-22(20)26)12-9-7-8-10-13-23(27)29-18(2)3/h7,9,14,16,18-22,25-26,28H,5-6,8,10-13,15,17H2,1-4H3,InChI=1S/C24H42O5/c1-16-8-15-24(27)21(3,4)11-7-12-23(24,6)18(16)9-13-22(5)14-10-19(28-29-22)17(2)20(25)26/h16-19,27H,7-15H2,1-6H3,(H,25,26),InChI=1S/C24H42O5/c1-16-8-9-19-21(3,4)11-7-12-24(19,27)23(16,6)15-14-22(5)13-10-18(28-29-22)17(2)20(25)26/h16-19,27H,7-15H2,1-6H3,(H,25,26),InChI=1S/C24H42O5/c1-16-9-13-24(27)19(8-7-11-21(24,3)4)23(16,6)15-14-22(5)12-10-18(28-29-22)17(2)20(25)26/h16-19,27H,7-15H2,1-6H3,(H,25,26),InChI=1S/C24H42O5/c1-16-8-9-19-21(3,4)11-7-12-23(19,6)24(16,27)15-14-22(5)13-10-18(28-29-22)17(2)20(25)26/h16-19,27H,7-15H2,1-6H3,(H,25,26),InChI=1S/C24H42O5/c1-18(12-9-15-24(7)16-10-14-23(5,6)29-24)11-8-13-19(2)22(28-21(4)26)17-27-20(3)25/h18,22H,2,8-17H2,1,3-7H3,InChI=1S/C25H38N4O/c1-25(2)20(15-24(25)26-21-10-12-28(3)13-11-21)14-22-16-23(30-27-22)18-29(4)17-19-8-6-5-7-9-19/h5-9,16,20-21,24,26H,10-15,17-18H2,1-4H3,InChI=1S/C25H38N4O/c1-18(2)23-15-21(19(3)14-22(23)17-29(6)13-12-28(4)5)16-24-26-27-25(30-24)20-10-8-7-9-11-20/h7-11,14,18,21-23H,12-13,15-17H2,1-6H3,InChI=1S/C25H38N4O/c1-17(2)23-14-21(19(4)13-22(23)16-26-11-12-29(5)6)15-24-27-28-25(30-24)20-9-7-18(3)8-10-20/h7-10,13,17,21-23,26H,11-12,14-16H2,1-6H3,InChI=1S/C25H38N4O/c1-16(2)23-13-20(18(5)12-21(23)15-26-17(3)4)14-24-27-28-25(30-24)19-8-10-22(11-9-19)29(6)7/h8-12,16-17,20-21,23,26H,13-15H2,1-7H3,InChI=1S/C25H38N4O/c1-16(2)22-11-19(12-25-28-23-8-9-26-14-24(23)29-25)17(3)10-20(22)13-27-21-6-4-18(15-30)5-7-21/h8-10,14,16,18-22,27,30H,4-7,11-13,15H2,1-3H3,(H,28,29) 410.303224444,410.303224444,410.30535594009,410.303224444,410.30535594009,410.303224444,410.303224444,410.303224444,410.303224444,410.303224444,410.303224444,410.304561836,410.304561836,410.304561836,410.304561836,410.304561836 CNP0256790,CNP0435147,CNP0066757,CNP0196499,CNP0034558,CNP0387517,CNP0432623,CNP0331286,CNP0018533,CNP0328037,CNP0136694,CNP0274683,CNP0015474,CNP0015484,CNP0015785,CNP0015138 C24H42O5,C24H42O5,C27H40NO2+,C24H42O5,C27H40NO2+,C24H42O5,C24H42O5,C24H42O5,C24H42O5,C24H42O5,C24H42O5,C25H38N4O,C25H38N4O,C25H38N4O,C25H38N4O,C25H38N4O Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(OCC(O)C(=O)O)CCCCCCCCCCC=CCCC=CCCCC,O=C(OC)CC1OOC(OC)(C=C1)CCCCCCCCCCCCCC=CC,OC1CC2=CCC3C4=CC=C(C(=C4CC3C2(C)CC1)C)C(C)C5[NH2+]CC(C)CC5O,OC(O)CCCC(C)C1CCC2C1C(O)CC3C2C(O)CC4CC(O)CCC43C,O(C1=CC=C(C=C1)C[NH+](CCC2(CC=3C=CC=CC3)CCOC(C)(C)C2)C(C)C)C,O=C(OC(C)C)CCCC=CCC1C(O)CC(O)C1C=CC(O)(C)CCCCC,O=C(O)C(C)C1OOC(C)(CC1)CCC2C(C)CCC3(O)C(C)(C)CCCC23C,O=C(O)C(C)C1OOC(C)(CC1)CCC2(C)C(C)CCC3C(C)(C)CCCC32O,O=C(O)C(C)C1OOC(C)(CC1)CCC2(C)C(C)CCC3(O)C2CCCC3(C)C,O=C(O)C(C)C1OOC(C)(CC1)CCC2(O)C(C)CCC3C(C)(C)CCCC32C,O=C(OCC(OC(=O)C)C(=C)CCCC(C)CCCC1(OC(C)(C)CCC1)C)C,N=1OC(=CC1CC2CC(NC3CCN(C)CC3)C2(C)C)CN(C)CC=4C=CC=CC4,N=1N=C(OC1C=2C=CC=CC2)CC3C(=CC(CN(C)CCN(C)C)C(C3)C(C)C)C,N=1N=C(OC1C=2C=CC(=CC2)C)CC3C(=CC(CNCCN(C)C)C(C3)C(C)C)C,N=1N=C(OC1C=2C=CC(=CC2)N(C)C)CC3C(=CC(CNC(C)C)C(C3)C(C)C)C,OCC1CCC(NCC2C=C(C)C(CC3=NC=4C=CN=CC4N3)CC2C(C)C)CC1 645,645,645,645,645,645,645,645,645,645,645,645,645,645,645,645 1.0,0.9558895316461818,0.8779214685221439,0.8695697605453809,0.8561540927960987,0.8310211219566881,0.7770513948668443,0.7648556395103813,0.7610106868733876,0.7550479267519903,0.7541225466828193,0.7562960478700266,0.7284467220328367,0.7155228488674006,0.6629080727059616,0.6704378985116638 1.0 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) CCMSLIB00004693613 Phenols CC(O)=NCCc1ccc(O)cc1 72241 1.0 1.0,0.9437977636825686,0.8625633740076445,0.8309583328556392,0.8117341289024264,0.738773616134393,0.7164573988256052,0.7158667805510318,0.6537886170195644,0.6340359314265713,0.5945473467053367,0.5823502739186307,0.5737063774214951,0.524225718158213,0.5158579959225881,0.5158579959225881,0.5158579959225881,0.5107513183398007,0.5062301212961662,0.4555942835253516,0.3768514251257779,0.3763965787552518,0.3548718796909136,0.3548718796909136,0.3469231349545313,0.3445153847557556,0.3319071643032643,0.3087332546835508,0.2195101225419619,0.1949744668539769,0.1903310776663372,0.1807239511167001,0.1600893805947114 InChI=1S/C33H54O9/c1-18(2)11-14-40-29-24(16-38-7)41-31(28(36)27(29)35)42-30-25-21(19(3)4)9-12-32(25,6)15-23-22(20(5)26(30)34)10-13-33(23,37)17-39-8/h11,14-15,18-20,22,24,26-31,34-37H,9-10,12-13,16-17H2,1-8H3,InChI=1S/C33H54O9/c1-20-14-21(2)16-27(35)29(41-8)13-11-9-10-12-22(3)32(39)42-25(6)17-23(4)30(37)31(38)28(36)18-26(34)19-33(7,40)24(5)15-20/h11-13,15,21,23,25-27,29-31,34-35,37-38,40H,1,9-10,14,16-19H2,2-8H3,InChI=1S/C33H54O9/c1-8-9-18(3)28(37)21(6)24(41-32-31(40)30(39)29(38)25(16-35)42-32)15-23-19(4)14-22-13-17(2)12-20(5)27(22)33(23,7)26(36)10-11-34/h9,11,14,17,20-25,27-32,35,37-40H,8,10,12-13,15-16H2,1-7H3,InChI=1S/C35H50N2O6/c1-3-4-8-34-25(20-38)16-26(43-34)12-9-23-10-14-32(40)35(15-23)42-21-33(41)31-17-28-29(19-36-18-22(2)39)27-7-5-6-24(27)11-13-30(28)37-31/h10,14-17,22,24,27,29,33,36-41H,3-9,11-13,18-21H2,1-2H3,InChI=1S/C35H50N2O6/c1-21(2)22(3)7-8-23(4)30-11-12-31-29-10-9-25-19-28(13-15-34(25,5)32(29)14-16-35(30,31)6)43-33(38)24-17-26(36(39)40)20-27(18-24)37(41)42/h9,17-18,20-23,28-32H,7-8,10-16,19H2,1-6H3,InChI=1S/C34H50N4O5/c1-21-7-9-25-19-34(21,20-38-33(35)36-3)13-11-24-5-4-6-26-17-27(12-14-37-26)43-32-16-23(8-10-29(32)40)15-28(24)31(18-30(25)41)42-22(2)39/h8,10,16,21,24-28,30-31,37,40-41H,4-7,9,12,14-15,17-20H2,1-3H3,(H3,35,36,38),InChI=1S/C36H51NO6/c1-22-30-27-14-9-15-28(31(39)25-13-8-12-24(18-25)23-10-4-5-11-23)37(27)21-36(16-6-3-7-17-36)19-29(30)42-32(22)34-33(41-2)26(20-38)35(40)43-34/h8,13,19,22-25,27-28,30-31,38-39H,3-7,9-12,14-18,20-21H2,1-2H3/p+1,InChI=1S/C34H50N4O5/c1-22(39)42-30-21-26(40)12-16-34(14-4-3-8-32(34)38-33(35)36-2)15-11-24-6-5-7-25-20-27(13-17-37-25)43-31-19-23(18-28(24)30)9-10-29(31)41/h9-10,19,24-28,30,32,37,40-41H,3-8,12-14,16-18,20-21H2,1-2H3,(H3,35,36,38),InChI=1S/C33H54O9/c1-16(2)7-8-17(3)25-22(41-31-29(39)30(40-6)27(37)23(15-34)42-31)14-20-24-19(10-12-33(20,25)5)32(4)11-9-18(35)13-21(32)26(36)28(24)38/h7-8,16-19,21-23,25-31,34-39H,9-15H2,1-6H3,InChI=1S/C33H54O9/c1-16(2)6-9-23(36)17(3)27-24(41-31-30(40)29(39)28(38)25(15-34)42-31)13-22-20-8-7-18-12-19(35)10-11-32(18,4)21(20)14-26(37)33(22,27)5/h7,16-17,19-25,27-31,34-36,38-40H,6,8-15H2,1-5H3,InChI=1S/C34H50N4O5/c1-5-6-7-10-24(11-14-27(39)15-12-25-13-16-29(40)30(21-25)42-4)19-26-20-28(38-33(35)37-3)32(41)31(22-26)43-34(23-36-2)17-8-9-18-34/h11,13-14,16,20-22,24,36,40-41H,5-10,12,15,17-19,23H2,1-4H3,(H3,35,37,38),InChI=1S/C33H54O9/c1-17-5-12-33(39-16-17)18(2)25-23(41-33)13-22-20-7-11-32(42-29-28(38)27(37)26(36)24(15-34)40-29)14-19(35)6-10-31(32,4)21(20)8-9-30(22,25)3/h17-29,34-38H,5-16H2,1-4H3,InChI=1S/C33H54O9/c1-16-5-10-33(39-15-16)17(2)26-24(42-33)13-21-19-12-23(35)22-11-18(6-8-31(22,3)20(19)7-9-32(21,26)4)40-30-29(38)28(37)27(36)25(14-34)41-30/h16-30,34-38H,5-15H2,1-4H3,InChI=1S/C40H50O4/c41-34-22-18-31(19-23-34)36-25-29-15-16-32-17-20-33-21-24-35(42)27-40(33,38(32)26-29)37(39(43)44)14-8-7-13-30(36)12-4-2-1-3-9-28-10-5-6-11-28/h5,7-8,10,15-20,22-23,26,28,30,33,35-37,41-42H,1-4,6,9,11-14,21,24-25,27H2,(H,43,44),InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-24(42-33)12-21-19-6-5-18-11-23(40-30-29(38)28(37)27(36)25(14-34)41-30)22(35)13-32(18,4)20(19)8-9-31(21,26)3/h16-30,34-38H,5-15H2,1-4H3,InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)13-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)12-25(35)32(18,4)21(20)8-9-31(22,26)3/h16-30,34-38H,5-15H2,1-4H3,InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)13-22-20-6-5-18-11-19(35)12-25(32(18,4)21(20)8-9-31(22,26)3)41-30-29(38)28(37)27(36)24(14-34)40-30/h16-30,34-38H,5-15H2,1-4H3,InChI=1S/C33H54O9/c1-16-5-10-33(39-15-16)17(2)26-24(42-33)13-21-19-12-23(40-30-29(38)28(37)27(36)25(14-34)41-30)22-11-18(35)6-8-31(22,3)20(19)7-9-32(21,26)4/h16-30,34-38H,5-15H2,1-4H3,InChI=1S/C33H54O9/c1-16(2)10-20(36)11-17(3)27-24(41-31-30(40)29(39)28(38)25(15-34)42-31)14-22-26-21(7-9-33(22,27)5)32(4)8-6-19(35)12-18(32)13-23(26)37/h13,16-17,19,21-31,34-35,37-40H,6-12,14-15H2,1-5H3,InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)25-22(42-33)12-21-20-6-5-18-11-19(35)8-9-31(18,3)26(20)23(13-32(21,25)4)40-30-29(38)28(37)27(36)24(14-34)41-30/h16-30,34-38H,5-15H2,1-4H3,InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-20,35-37,41-43H,25-26H2,1-10H3,InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,41-42H,25-26H2,1-10H3,InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-25,36,41-42H,26H2,1-10H3,InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35,41H,25-26H2,1-10H3,InChI=1S/C33H54O9/c1-19(28(41-21(3)36)12-13-30(5,6)38)25-8-9-26-24-16-29(42-22(4)37)33(39)17-23(40-20(2)35)10-15-32(33,18-34)27(24)11-14-31(25,26)7/h19,23-29,34,38-39H,8-18H2,1-7H3,InChI=1S/C33H54O9/c1-19(28(42-22(4)36)12-13-30(5,6)38)25-8-9-26-24-16-29(37)33(39)17-23(41-21(3)35)10-15-32(33,18-40-20(2)34)27(24)11-14-31(25,26)7/h19,23-29,37-39H,8-18H2,1-7H3,InChI=1S/C33H54O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h5,17-18,20-30,34-39H,6-16H2,1-4H3,InChI=1S/C33H54O9/c1-19-21(17-34)28(42-26(19)18-35)29(37)32(4,38)27-9-12-33(39)23-16-25(36)24-15-20(41-14-6-13-40-5)7-10-30(24,2)22(23)8-11-31(27,33)3/h16,19-22,24,26-29,34-35,37-39H,6-15,17-18H2,1-5H3,InChI=1S/C33H54O9/c1-16(2)22(35)9-6-17(3)26-23(36)13-21-20-8-7-18-12-19(41-31-30(40)29(39)28(38)25(15-34)42-31)10-11-32(18,4)27(20)24(37)14-33(21,26)5/h7,17,19-31,34-40H,1,6,8-15H2,2-5H3,InChI=1S/C33H54O9/c1-16(2)23(36)9-6-17(3)27-24(41-31-30(40)29(39)28(38)25(15-34)42-31)13-22-20-8-7-18-12-19(35)10-11-32(18,4)21(20)14-26(37)33(22,27)5/h7,16-17,19-25,27-31,34-36,38-40H,6,8-15H2,1-5H3,InChI=1S/C33H54O9/c1-18(7-6-11-30(2,3)42-29-28(39)27(38)26(37)25(17-34)41-29)20-10-14-33(40)22-16-24(36)23-15-19(35)8-12-31(23,4)21(22)9-13-32(20,33)5/h16,18-21,23,25-29,34-35,37-40H,6-15,17H2,1-5H3,InChI=1S/C33H54O9/c1-17(15-34)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)40-30-29(38)28(37)27(36)25(16-35)41-30/h5,17-18,20-30,34-39H,6-16H2,1-4H3,InChI=1S/C40H50O4/c1-26(16-18-33(29-12-8-6-9-13-29)30-14-10-7-11-15-30)35-20-21-36-34-19-17-31-24-32(43-27(2)41)22-23-39(31,4)37(34)25-38(40(35,36)5)44-28(3)42/h6-16,18,31-32,34-38H,17,19-25H2,1-5H3 594.376783308,594.376783308,594.3767833079999,594.3668873199999,594.36688732,594.3781207000001,594.37891480409,594.3781207000001,594.3767833080001,594.376783308,594.3781207000001,594.376783308,594.376783308,594.3709100799999,594.376783308,594.376783308,594.376783308,594.376783308,594.376783308,594.3767833080001,594.37091008,594.37091008,594.3709100799999,594.3709100799999,594.3767833079999,594.376783308,594.3767833080001,594.376783308,594.376783308,594.376783308,594.3767833079999,594.376783308,594.3709100799999 CNP0381001,CNP0339046,CNP0239371,CNP0099748,CNP0369628,CNP0422851,CNP0165209,CNP0422838,CNP0431858,CNP0302300,CNP0101890,CNP0337921,CNP0108234,CNP0412267,CNP0256280,CNP0260799,CNP0333413,CNP0258114,CNP0191593,CNP0337602,CNP0286241,CNP0155445,CNP0217812,CNP0329531,CNP0431541,CNP0430355,CNP0144060,CNP0238366,CNP0257832,CNP0089158,CNP0174728,CNP0238126,CNP0295006 C33H54O9,C33H54O9,C33H54O9,C35H50N2O6,C35H50N2O6,C34H50N4O5,C36H52NO6+,C34H50N4O5,C33H54O9,C33H54O9,C34H50N4O5,C33H54O9,C33H54O9,C40H50O4,C33H54O9,C33H54O9,C33H54O9,C33H54O9,C33H54O9,C33H54O9,C40H50O4,C40H50O4,C40H50O4,C40H50O4,C33H54O9,C33H54O9,C33H54O9,C33H54O9,C33H54O9,C33H54O9,C33H54O9,C33H54O9,C40H50O4 nan,nan,nan,Fatty Acyls,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan 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1.0,0.007584871860404348,0.007411446322261386,0.007398813229618205,0.007418317410241676,0.007426233906583796,0.018350334839304833,0.00814761091717064,0.009683840784951228,0.007919210455712263,0.006805269225902185,0.006806396767023021,0.007093548836636085,0.0071224080902936,0.0064462253726934255,0.006771228158825695,0.0067157869611961215,0.008679694774007119,0.006556132026151028,0.008242766544519792,0.006316578066310309,0.006239916427422034,0.0063793335685249815,0.006196427281085646,0.006245641188654177,0.006250871667634937,0.005861283914019355,0.005918283760942882,0.0057566433073633,0.00572229070766513,0.005675001045474592,0.005965848235271647,0.005231966259116731,0.005009178994955183,0.004787804448996439 1.0,0.9163248785021072,0.8239081751872812,0.8032116363050376,0.7973738800518235,0.7973738800518235,0.7973738800518235,0.7973738800518235,0.7973738800518235,0.7941906591024038,0.7835391956757191,0.7488192574608212,0.7432159556838095,0.7072393943163399,0.7072393943163399,0.6842596712110155,0.655605145848058,0.6391187272024046,0.627366963337676,0.6180176408731326,0.5735450295647943,0.572726195260435,0.5289746155255153,0.51686396072172,0.5045335584801169,0.5005750536505399,0.4910426995394318,0.4910426995394318,0.4680569916597211,0.4617402224402169,0.3962296580165115,0.3830595312765604,0.3766183764672468,0.3542905060062875,0.3513807511358504 InChI=1S/C10H13NO/c1-8(10(11)7-12)9-5-3-2-4-6-9/h2-8,10H,11H2,1H3,InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12),InChI=1S/C10H13NO/c1-11(2)10(12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,InChI=1S/C10H13NO/c1-9(11-8-12)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,11,12),InChI=1S/C10H13NO/c1-7-5-4-6-8(2)10(7)11-9(3)12/h4-6H,1-3H3,(H,11,12),InChI=1S/C10H13NO/c1-7-4-5-10(8(2)6-7)11-9(3)12/h4-6H,1-3H3,(H,11,12),InChI=1S/C10H13NO/c1-3-9-6-4-5-7-10(9)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12),InChI=1S/C10H13NO/c1-7-5-4-6-10(8(7)2)11-9(3)12/h4-6H,1-3H3,(H,11,12),InChI=1S/C10H13NO/c1-7-4-5-8(2)10(6-7)11-9(3)12/h4-6H,1-3H3,(H,11,12),InChI=1S/C10H13NO/c1-11(2)8-10(12)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,InChI=1S/C10H13NO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,11,12),InChI=1S/C10H13NO/c1-7-6-8-4-2-3-5-11-9(8)10(7)12/h2,4,7,11H,3,5-6H2,1H3,InChI=1S/C10H13NO/c1-2-3-4-5-9-8-10(12)6-7-11-9/h2-5,8,11H,6-7H2,1H3,InChI=1S/C10H13NO/c1-8-4-6-9(7-5-8)10(12)11(2)3/h4-7H,1-3H3,InChI=1S/C10H13NO/c1-8-5-4-6-9(7-8)10(12)11(2)3/h4-7H,1-3H3,InChI=1S/C10H13NO/c1-8(2)10-5-3-9(4-6-10)7-11-12/h3-8,12H,1-2H3,InChI=1S/C10H13NO/c1-11-6-5-8-3-2-4-10(12)9(8)7-11/h2-4,12H,5-7H2,1H3,InChI=1S/C10H13NO/c1-12-10-3-2-9-7-11-5-4-8(9)6-10/h2-3,6,11H,4-5,7H2,1H3,InChI=1S/C10H13NO/c1-2-7-3-4-8-10(7)9(12-10)5-6-11-8/h2-4,8-9,11H,5-6H2,1H3,InChI=1S/C10H13NO/c1-8-5-6-10(12-8)9-4-2-3-7-11-9/h5-6H,2-4,7H2,1H3,InChI=1S/C10H13NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-5,7,12H,2-3,6H2,1H3,InChI=1S/C10H13NO/c1-2-11-10(12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12),InChI=1S/C10H13NO/c1-2-8-11-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12),InChI=1S/C10H13NO/c1-8(2)11-9-6-4-3-5-7-10(9)12/h3-8H,1-2H3,(H,11,12),InChI=1S/C10H13NO/c1-10(2)6-3-8(10)7-5-12-11-9(7)4-6/h5-6,8H,3-4H2,1-2H3,InChI=1S/C10H13NO/c12-10-3-1-8-5-6-11-7-9(8)2-4-10/h5-7,10,12H,1-4H2,InChI=1S/C10H13NO/c1-7-6-9-4-3-5-11(9)10(7)8(2)12/h6H,3-5H2,1-2H3,InChI=1S/C10H13NO/c1-7-6-10(8(2)12)11-5-3-4-9(7)11/h6H,3-5H2,1-2H3,InChI=1S/C10H13NO/c1-7-6-9(8(2)12)10-4-3-5-11(7)10/h6H,3-5H2,1-2H3,InChI=1S/C10H13NO/c1-2-10(12)9-6-5-8-4-3-7-11(8)9/h5-6H,2-4,7H2,1H3,InChI=1S/C10H13NO/c1-7-8(2)11-5-3-4-10(11)9(7)6-12/h6H,3-5H2,1-2H3,InChI=1S/C10H13NO/c1-6-5-7(2)9(4)10(11-12)8(6)3/h5H,1-4H3,InChI=1S/C10H13NO/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5H,6-9H2,InChI=1S/C10H13NO/c1-3-6-12-10-7-8(2)4-5-9(10)11/h3-5,7H,1,6,11H2,2H3,InChI=1S/C10H13NO/c1-7-4-10-9(11-5-7)3-8(2)6-12-10/h4-5,8H,3,6H2,1-2H3 163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036,163.099714036 CNP0337925,CNP0298057,CNP0250069,CNP0077379,CNP0022970,CNP0024058,CNP0050892,CNP0173088,CNP0227044,CNP0183220,CNP0341939,CNP0002632,CNP0172098,CNP0202223,CNP0208738,CNP0403827,CNP0327667,CNP0279810,CNP0344644,CNP0002567,CNP0295340,CNP0069475,CNP0268362,CNP0242817,CNP0311973,CNP0162663,CNP0002563,CNP0339520,CNP0022457,CNP0002564,CNP0002562,CNP0060003,CNP0109019,CNP0059333,CNP0407931 C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO,C10H13NO nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Pyrrolizines,nan,nan,nan,nan,nan O=CC(N)C(C=1C=CC=CC1)C,O=C(NCCC=1C=CC=CC1)C,O=C(N(C)C)CC=1C=CC=CC1,O=CNC(C)CC=1C=CC=CC1,O=C(NC=1C(=CC=CC1C)C)C,O=C(NC1=CC=C(C=C1C)C)C,O=C(NC=1C=CC=CC1CC)C,O=C(NC1=CC=CC(=C1C)C)C,O=C(NC1=CC(=CC=C1C)C)C,O=C(C=1C=CC=CC1)CN(C)C,N=C(O)C(C=1C=CC=CC1)CC,O=C1C=2NCCC=CC2CC1C,O=C1C=C(C=CC=CC)NCC1,O=C(C1=CC=C(C=C1)C)N(C)C,O=C(C1=CC=CC(=C1)C)N(C)C,ON=CC1=CC=C(C=C1)C(C)C,OC1=CC=CC2=C1CN(C)CC2,O(C1=CC=C2C(=C1)CCNC2)C,O1C2CCNC3C=CC(=CC)C132,N1=C(C=2OC(=CC2)C)CCCC1,OCC1=CN=CC2=C1CCC2C,O=C(NCC)CC=1C=CC=CC1,O=C(NCCC)C=1C=CC=CC1,O=C1C=CC=CC=C1NC(C)C,N=1OC=C2C1CC3CC2C3(C)C,OC1CCC=2C=NC=CC2CC1,O=C(C1=C(C=C2N1CCC2)C)C,O=C(C1=CC(=C2N1CCC2)C)C,O=C(C=1C=C(N2C1CCC2)C)C,O=C(C1=CC=C2N1CCC2)CC,O=CC=1C(=C(N2C1CCC2)C)C,O=NC=1C(=C(C=C(C1C)C)C)C,O1CCN(C=2C=CC=CC2)CC1,O(C1=CC(=CC=C1N)C)CC=C,N=1C=C(C=C2OCC(C)CC12)C 5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310,5310 1.0,0.008237916226985822,0.007828177713283596,0.00797873097877077,0.007507582824080776,0.007456863210335812,0.007691267902160823,0.007465638954668329,0.007517722561714947,0.007702038418121809,0.007819383480996724,0.006808358266393065,0.006799321286055881,0.006980292755641146,0.006887311639602964,0.018994642506536926,0.00673776187119105,0.006671257379522639,0.0063335901204986935,0.006457465272075549,0.006239549259373847,0.006829698236683218,0.00654341185796939,0.005993320186703446,0.005894733818236254,0.005986718595816085,0.006090647798101398,0.006095865789552209,0.005950037482955018,0.005943694558874057,0.005695895482028553,0.005767044142530003,0.0054325234038555366,0.005494201061147873,0.005380061253495095 1.0,0.720468094035991,0.689304127856936 InChI=1S/C8H14N2O2/c9-7(11)6-10-5-3-1-2-4-8(10)12/h1-6H2,(H2,9,11),InChI=1S/C8H14N2O2/c1-5(2)3-6-8(12)9-4-7(11)10-6/h5-6H,3-4H2,1-2H3,(H,9,12)(H,10,11),InChI=1S/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11) 170.105527688,170.105527688,170.105527688 CNP0389880,CNP0337539,CNP0328642 C8H14N2O2,C8H14N2O2,C8H14N2O2 nan,nan,nan O=C(N)CN1C(=O)CCCCC1,O=C1NC(C(=O)NC1)CC(C)C,O=C1NC(C(=O)NC1C)C(C)C 63236,63236,63236 1.0,0.043290082033872135,0.042436933472403064 1.0,0.720468094035991,0.6893041278569361 InChI=1S/C8H14N2O2/c9-7(11)6-10-5-3-1-2-4-8(10)12/h1-6H2,(H2,9,11),InChI=1S/C8H14N2O2/c1-5(2)3-6-8(12)9-4-7(11)10-6/h5-6H,3-4H2,1-2H3,(H,9,12)(H,10,11),InChI=1S/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11) 170.105527688,170.105527688,170.105527688 CNP0389880,CNP0337539,CNP0328642 C8H14N2O2,C8H14N2O2,C8H14N2O2 nan,nan,nan O=C(N)CN1C(=O)CCCCC1,O=C1NC(C(=O)NC1)CC(C)C,O=C1NC(C(=O)NC1C)C(C)C 64437,64437,64437 1.0,0.043290082033872135,0.042436933472403064 1.0 InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 CCMSLIB00006114956 Organooxygen compounds CC(=O)c1ccc(cc1O)O 67 1.0 1.0 InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) CCMSLIB00005738524 Benzene and substituted derivatives OC(=O)Cc1ccccc1O 123 1.0 1.0,0.9927021366340504,0.9845136660205434,0.9773371314872624,0.9643966904272158,0.9064397774174998,0.896203770484586,0.8809000925840266,0.6924389459237796,0.6742347776200024,0.6739917377407773,0.6672008947611856,0.6668643384236197,0.6335157643018473,0.6328591133064979,0.6198336184823975,0.6190229607042775,0.6189131670729979,0.6189131670729979,0.6182245024918512,0.6182234653066631,0.5961410587197044,0.5829879017824546,0.5786505598391861,0.5701543983050537,0.4549660072002046,0.3612551512133102,0.3359756510813717,0.3338293023418578,0.3328737037570835,0.3225631122746488,0.2500456619888627,0.2313548830125995 InChI=1S/C8H9NO/c1-7-4-2-3-5-8(7)9-6-10/h2-6H,1H3,(H,9,10),InChI=1S/C8H9NO/c1-2-3-4-5-6-7-8(9)10/h2-3H2,1H3,(H2,9,10),InChI=1S/C8H9NO/c1-7-2-4-8(5-3-7)6-9-10/h2-6,10H,1H3,InChI=1S/C8H9NO/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H2,9,10),InChI=1S/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10),InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10),InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10),InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2,InChI=1S/C8H9NO/c1-7(9-10)8-5-3-2-4-6-8/h2-6,10H,1H3,InChI=1S/C8H9NO/c1-9-7-5-3-2-4-6-8(7)10/h2-6H,1H3,(H,9,10),InChI=1S/C8H9NO/c1-6(10)8-4-2-3-7(8)5-9/h2-4H2,1H3,InChI=1S/C8H9NO/c1-9-8-5-3-2-4-7(8)6-10/h2-6,9H,1H3,InChI=1S/C8H9NO/c1-9-8-4-2-7(6-10)3-5-8/h2-6,9H,1H3,InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3,InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3,InChI=1S/C8H9NO/c1-6-3-4-9-8(5-6)7(2)10/h3-5H,1-2H3,InChI=1S/C8H9NO/c1-6-8(7(2)10)4-3-5-9-6/h3-5H,1-2H3,InChI=1S/C8H9NO/c1-6-5-8(7(2)10)3-4-9-6/h3-5H,1-2H3,InChI=1S/C8H9NO/c1-6-3-4-8(5-9-6)7(2)10/h3-5H,1-2H3,InChI=1S/C8H9NO/c1-6-3-4-9-5-8(6)7(2)10/h3-5H,1-2H3,InChI=1S/C8H9NO/c1-6-5-9-4-3-8(6)7(2)10/h3-5H,1-2H3,InChI=1S/C8H9NO/c1-6-3-4-8(7(2)10)9-5-6/h3-5H,1-2H3,InChI=1S/C8H9NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-2,5,9-10H,3-4H2,InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2,InChI=1S/C8H9NO/c1-2-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3,InChI=1S/C8H9NO/c1-3-7(9-5-1)8-4-2-6-10-8/h2,4,6H,1,3,5H2,InChI=1S/C8H9NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5H,1-2H3,InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10),InChI=1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10),InChI=1S/C8H9NO/c1-6-2-4-9-5-3-7(10)8(6)9/h2,4H,3,5H2,1H3,InChI=1S/C8H9NO/c1-9(7-10)8-5-3-2-4-6-8/h2-7H,1H3,InChI=1S/C8H9NO/c10-6-8-4-3-7-2-1-5-9(7)8/h3-4,6H,1-2,5H2,InChI=1S/C8H9NO/c10-6-7-3-5-9-4-1-2-8(7)9/h3,5-6H,1-2,4H2 135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908,135.068413908 CNP0055612,CNP0403913,CNP0256781,CNP0150793,CNP0158656,CNP0212090,CNP0021384,CNP0114756,CNP0218225,CNP0365343,CNP0323286,CNP0169354,CNP0246789,CNP0264435,CNP0127987,CNP0106773,CNP0150212,CNP0130309,CNP0135801,CNP0220710,CNP0324619,CNP0046782,CNP0290349,CNP0357301,CNP0114571,CNP0401428,CNP0235380,CNP0299776,CNP0085750,CNP0301165,CNP0026033,CNP0275297,CNP0281636 C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO,C8H9NO nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Pyrrolizines O=CNC=1C=CC=CC1C,O=C(C#CC#CCCC)N,ON=CC1=CC=C(C=C1)C,O=C(N)C1=CC=CC(=C1)C,O=C(N)C1=CC=C(C=C1)C,O=C(N)CC=1C=CC=CC1,O=CNCC=1C=CC=CC1,ON=CCC=1C=CC=CC1,ON=C(C=1C=CC=CC1)C,O=C1C=CC=CC=C1NC,N#CC1=C(C(=O)C)CCC1,O=CC=1C=CC=CC1NC,O=CC1=CC=C(C=C1)NC,O=C(C=1C=CC=CC1N)C,O=C(C1=CC=C(N)C=C1)C,O=C(C1=NC=CC(=C1)C)C,O=C(C1=CC=CN=C1C)C,O=C(C=1C=CN=C(C1)C)C,O=C(C1=CN=C(C=C1)C)C,O=C(C=1C=NC=CC1C)C,O=C(C=1C=CN=CC1C)C,O=C(C1=NC=C(C=C1)C)C,OC1=CC=C2NCCC2=C1,O=C(C=1C=CC=CC1)CN,O=C(C=1C=NC=CC1)CC,N1=C(C=2OC=CC2)CCC1,O=C(C=1N=C(C=CC1)C)C,O=C(NC=1C=CC=CC1)C,OC(=NC)C=1C=CC=CC1,O=C1C2=C(C=CN2CC1)C,O=CN(C=1C=CC=CC1)C,O=CC1=CC=C2N1CCC2,O=CC=1C=CN2C1CCC2 1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254,1254 0.762045737512026,0.728334104532072,0.7558545335630159,0.7496711853959218,0.7673059962742499,1.0,0.7307460360464879,0.7718905360833506,0.7062727821228604,0.6188500659185361,0.6126659591673855,0.6468550912307608,0.6458533133036842,0.7176820116958998,0.7233394036334215,0.6239056264469276,0.6206955144644359,0.6214294176215578,0.6213617524445423,0.6186174210732293,0.619239410061018,0.6160746441869955,0.6546261207962585,0.7170220005599063,0.6007195291904087,0.543301160635272,0.5329181599766721,0.5035395443863611,0.5189601848023325,0.5011747645347469,0.4948888303845095,0.4713138783238955,0.46332916697825594 1.0,0.967183342398364,0.889851227865314,0.8530822191952464,0.7921283666534246,0.787958659430973,0.7700460518114585,0.7357212152834713,0.70507982783009,0.6984282069330047,0.6297027331818025,0.6292828869827714,0.6092302189258634,0.6070912209188057,0.6053821038834966,0.5847341199099686,0.5728321145611498,0.5592587151462259,0.5375736019764992,0.523357927151011,0.4980779666132182,0.4901405901225313,0.4771304587059574,0.4696157689044015,0.4048606166737645,0.3864906356607574,0.3808970878430032,0.2882795301249446,0.2328556885963651,0.2183588455419671 InChI=1S/C10H11NO/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-7H,1H3,(H2,11,12),InChI=1S/C10H11NO/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H2,11,12),InChI=1S/C10H11NO/c11-9(12)10(6-7-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,12),InChI=1S/C10H11NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-7H,11H2,1H3,InChI=1S/C10H11NO/c1-8(7-11)10(12)9-5-3-2-4-6-9/h2-7H,11H2,1H3,InChI=1S/C10H11NO/c1-2-7-3-4-8-10(7)9(12)5-6-11-8/h2-4,11H,5-6H2,1H3,InChI=1S/C10H11NO/c1-9(11-12)7-8-10-5-3-2-4-6-10/h2-8,12H,1H3,InChI=1S/C10H11NO/c1-2-7-8-4-3-5-11-9(8)6-10(7)12/h2,4,6,11H,3,5H2,1H3,InChI=1S/C10H11NO/c1-7-5-9-8(6-12)3-2-4-10(9)11-7/h2-5,11-12H,6H2,1H3,InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2,InChI=1S/C10H11NO/c1-11-8-7-10(12)9-5-3-2-4-6-9/h2-8,11H,1H3,InChI=1S/C10H11NO/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-7H,11H2,1H3,InChI=1S/C10H11NO/c1-11-10(12)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,11,12),InChI=1S/C10H11NO/c1-7-9(6-12)4-8-2-3-11-10(7)5-8/h2-5,7,12H,6H2,1H3,InChI=1S/C10H11NO/c1-7-4-8(6-12)9-2-3-11-5-10(7)9/h2-5,7,12H,6H2,1H3,InChI=1S/C10H11NO/c1-10(2,12)7-6-9-5-3-4-8-11-9/h3-5,8,12H,1-2H3,InChI=1S/C10H11NO/c1-8-2-3-10(12-8)6-9-4-5-11-7-9/h2-5,7,11H,6H2,1H3,InChI=1S/C10H11NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3H2,1H3,InChI=1S/C10H11NO/c1-2-7-3-4-8-10(7)9(12-10)5-6-11-8/h2-4,9H,5-6H2,1H3,InChI=1S/C10H11NO/c1-7(12)11-10-6-8-4-2-3-5-9(8)10/h2-5,10H,6H2,1H3,(H,11,12),InChI=1S/C10H11NO/c1-3-9-4-6-10(7-5-9)11-8(2)12/h3-7H,1H2,2H3,(H,11,12),InChI=1S/C10H11NO/c1-7-4-8(6-12)9-2-3-11-5-10(7)9/h2-3,5-8H,4H2,1H3,InChI=1S/C10H11NO/c1-8-2-3-10(12-8)6-9-4-5-11-7-9/h2-3,6-7H,4-5H2,1H3,InChI=1S/C10H11NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-7H,2-3H2,1H3,InChI=1S/C10H11NO/c1-3-5-9-6-4-7-10(11-9)8(2)12/h3-4,6-7H,1,5H2,2H3,InChI=1S/C10H11NO/c1-2-12-10(8-11)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3,InChI=1S/C10H11NO/c1-2-11-9-6-4-3-5-8(9)7-10(11)12/h3-7,12H,2H2,1H3,InChI=1S/C10H11NO/c1-2-6-10(12)11-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2,(H,11,12),InChI=1S/C10H11NO/c1-2-10(12)9-6-5-8-4-3-7-11(8)9/h2,5-6H,1,3-4,7H2,InChI=1S/C7H14O4/c1-4-10-6(3)11-5(2)7(8)9/h5-6H,4H2,1-3H3,(H,8,9)/p-1 161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.084063972,161.08193247591 CNP0278078,CNP0073923,CNP0050931,CNP0043428,CNP0136929,CNP0304972,CNP0073914,CNP0382697,CNP0314345,CNP0231418,CNP0043967,CNP0032196,CNP0112097,CNP0167528,CNP0273107,CNP0406536,CNP0081833,CNP0264355,CNP0333905,CNP0067507,CNP0097579,CNP0301041,CNP0179704,CNP0147036,CNP0172116,CNP0140613,CNP0265807,CNP0211229,CNP0081832,CNP0328273 C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C10H11NO,C7H13O4- Cinnamic acids and derivatives,nan,nan,nan,nan,nan,nan,Vinylogous amides,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan O=C(N)C=CC=1C=CC=CC1C,O=C(N)CC=CC=1C=CC=CC1,O=C(N)C1(C=2C=CC=CC2)CC1,O=C(C(=CN)C=1C=CC=CC1)C,O=C(C=1C=CC=CC1)C(=CN)C,O=C1C=2C(C=CC2NCC1)=CC,ON=C(C=CC=1C=CC=CC1)C,O=C1C=C2NCCC=C2C1=CC,OCC=1C=CC=C2NC(=CC21)C,OCCC1=CNC=2C=CC=CC21,O=C(C=CNC)C=1C=CC=CC1,O=C(C=C(N)C)C=1C=CC=CC1,O=C(C=CC=1C=CC=CC1)NC,OCC1=CC=2C=CN=C(C2)C1C,OCC1=CC(C=2C=NC=CC12)C,OC(C#CC1=NC=CC=C1)(C)C,O1C(=CC=C1CC=2C=CNC2)C,N#CCCC1=CC=C(OC)C=C1,N1=C2C=CC(=CC)C32OC3CC1,O=C(NC1C=2C=CC=CC2C1)C,O=C(NC1=CC=C(C=C)C=C1)C,O=CC1C=2C=CN=CC2C(C)C1,N1=CC(=CC=2OC(=CC2)C)CC1,O=CC1=CN=CC2=C1CCC2C,O=C(C=1N=C(C=CC1)CC=C)C,N#CC(OCC)C=1C=CC=CC1,OC1=CC=2C=CC=CC2N1CC,O=C(NC=1C=CC=CC1)CC=C,O=C(C=C)C1=CC=C2N1CCC2,O=C([O-])C(OC(OCC)C)C 32,32,32,32,32,32,32,32,32,32,32,32,32,32,32,32,32,32,32,32,32,32,32,32,32,32,32,32,32,32 0.9862479022135044,0.9709010542933628,0.956280043162632,0.949136877989773,1.0,0.8655656800368509,0.875832023806611,0.8400936283370064,0.8355266151753256,0.8445919224146125,0.9256503085740422,0.9254503405584709,0.8007320716184618,0.7887692021215766,0.787161195289709,0.773809597114186,0.7643715194464183,0.8992739525581658,0.7438794318546754,0.7649568223603065,0.7435832939230881,0.7367075962828842,0.719869556346838,0.7282469190345181,0.7163032265303872,0.7139023472548568,0.6831823300139656,0.6299243830240807,0.6104482730675342,0.5941540901828312 nf_output/random_walk_output.tsv0000644000000000000000000150244514563435747016310 0ustar rootrootScore InChI FragmenterScore_Values MaximumTreeDepth SmilesOfExplPeaks MonoisotopicMass Identifier MolecularFormula FormulasOfExplPeaks InChIKey2 InChIKey1 FragmenterScore ExplPeaks NoExplPeaks NumberPeaksUsed cluster index uid chw_prob 1.0 InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H 1225.0;1225.0;1674.0;1574.0;1574.0;348.0;448.0;843.0;1326.0;743.0;743.0 2 39.0229:[c][c][c];41.0258:[c]([c])[n];50.0152:[c]([c][c])[c];51.0231:[c]([c][c])[c];52.0311:[c]([c][c])[c];67.0402:[c]1[c][c]n[c]1;68.0497:[c]1[c][c]n[c]1;78.0349:[c]1[c][c]nc1[C];79.0214:[c]([c][c])[c][C]=O;79.0418:[c]1[c][c]nc1[C];80.0511:[c]1[c][c]nc1[C] 95.03711378 CNP0105766 C5H5NO 39.0229:[C3H3]+;41.0258:[C2H3N]+;50.0152:[C4H3-H]+;51.0231:[C4H3]+;52.0311:[C4H3]+H+;67.0402:[C4H4N]+H+;68.0497:[C4H4N+H]+H+;78.0349:[C5H5N-H]+;79.0214:[C5H4O-H]+;79.0418:[C5H5N]+;80.0511:[C5H5N]+H+ UHFFFAOYSA ZSKGQVFRTSEPJT 421.64743620535336 39.0229_283.6;41.0258_119.2;50.0152_174.0;51.0231_161.1;52.0311_122.5;67.0402_122.5;68.0497_999.0;78.0349_293.3;79.0214_273.9;79.0418_193.4;80.0511_141.8 11 12 130 130_CNP0105766 1.0 0.9586507413756068 InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7) 1396.0;653.0;1760.0;1660.0;1660.0;696.0;696.0;843.0;710.0;743.0;743.0 2 39.0229:[c][c][c];41.0258:[c]([c])[n];50.0152:[c][c][c][c];51.0231:[c][c][c][c];52.0311:[c][c][c][c];67.0402:[c]([c])n[c][c];68.0497:[c]([c])n[c][c];78.0349:[c]1[c][c][c][c]n1;79.0214:[c][c]c([c][c])=O;79.0418:[c]1[c][c][c][c]n1;80.0511:[c]1[c][c][c][c]n1 95.03711378 CNP0415820 C5H5NO 39.0229:[C3H2]+H+;41.0258:[C2H3N]+;50.0152:[C4H3-H]+;51.0231:[C4H3]+;52.0311:[C4H3]+H+;67.0402:[C4H5N]+;68.0497:[C4H5N]+H+;78.0349:[C5H5N-H]+;79.0214:[C5H4O-H]+;79.0418:[C5H5N]+;80.0511:[C5H5N]+H+ UHFFFAOYSA GCNTZFIIOFTKIY 404.21262731738585 39.0229_283.6;41.0258_119.2;50.0152_174.0;51.0231_161.1;52.0311_122.5;67.0402_122.5;68.0497_999.0;78.0349_293.3;79.0214_273.9;79.0418_193.4;80.0511_141.8 11 12 130 130_CNP0415820 0.8478166487894988 0.8832821479651096 InChI=1S/C5H5NO/c7-5-6-3-1-2-4-6/h1-5H 1225.0;1529.0;1326.0;1226.0;305.0;405.0;843.0;743.0;743.0 2 39.0229:[c]([c])[c];41.0258:n([c])[c];51.0231:[c]([c][c])[c];52.0311:[c]([c][c])[c];67.0402:[c]1[c][c]n[c]1;68.0497:[c]1[c][c]n[c]1;78.0349:[c]1[c][c]n([c]1)[C];79.0418:[c]1[c][c]n([c]1)[C];80.0511:[c]1[c][c]n([c]1)[C] 95.03711378 CNP0265883 C5H5NO 39.0229:[C3H3]+;41.0258:[C2H2N]+H+;51.0231:[C4H4-H]+;52.0311:[C4H4]+;67.0402:[C4H4N]+H+;68.0497:[C4H4N+H]+H+;78.0349:[C5H5N-H]+;79.0418:[C5H5N]+;80.0511:[C5H5N]+H+ UHFFFAOYSA PLAHHVUZRZZLQN 372.4336531354461 39.0229_283.6;41.0258_119.2;51.0231_161.1;52.0311_122.5;67.0402_122.5;68.0497_999.0;78.0349_293.3;79.0418_193.4;80.0511_141.8 9 12 130 130_CNP0265883 0.7995089329854331 0.7352803009915425 InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 1224.0;1225.0;1585.0;1325.0;1225.0;1225.0;1325.0;360.0;460.0 2 39.0229:[c][c][c];41.0258:[c]([c])[n];50.0152:[c][c][c][c];51.0231:[c]([c][c])[c];52.0311:[c]([c][c])[c];67.0402:[c]([c][c])[c][n];68.0497:[c]([c][c])[c][n];78.0349:[c]1[c][c][c]n[c]1;79.0418:[c]1[c][c][c]n[c]1 95.03711378 CNP0105400 C5H5NO 39.0229:[C3H3]+;41.0258:[C2H2N]+H+;50.0152:[C4H2]+;51.0231:[C4H4-H]+;52.0311:[C4H4]+;67.0402:[C4H4N]+H+;68.0497:[C4H4N+H]+H+;78.0349:[C5H3N]+H+;79.0418:[C5H3N+H]+H+ UHFFFAOYSA UBQKCCHYAOITMY 310.0290538053844 39.0229_283.6;41.0258_119.2;50.0152_174.0;51.0231_161.1;52.0311_122.5;67.0402_122.5;68.0497_999.0;78.0349_293.3;79.0418_193.4 9 12 130 130_CNP0105400 0.8184808991143652 0.7279282978120278 InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H 1225.0;1224.0;1585.0;1585.0;1685.0;1224.0;1324.0;360.0;460.0 2 39.0229:[c][c][c];41.0258:n([c])[c];50.0152:[c]([c])[c][c];51.0231:[c]([c])[c][c];52.0311:[c]([c])[c][c];67.0402:[c][c][c]n[c];68.0497:[c][c][c]n[c];78.0349:[c]1[c][c]n[c][c]1;79.0418:[c]1[c][c]n[c][c]1 95.03711378 CNP0191812 C5H5NO 39.0229:[C3H3]+;41.0258:[C2H2N]+H+;50.0152:[C4H2]+;51.0231:[C4H2]+H+;52.0311:[C4H2+H]+H+;67.0402:[C4H4N]+H+;68.0497:[C4H4N+H]+H+;78.0349:[C5H3N]+H+;79.0418:[C5H3N+H]+H+ UHFFFAOYSA GRFNBEZIAWKNCO 306.92910051376845 39.0229_283.6;41.0258_119.2;50.0152_174.0;51.0231_161.1;52.0311_122.5;67.0402_122.5;68.0497_999.0;78.0349_293.3;79.0418_193.4 9 12 130 130_CNP0191812 0.8525409157980082 1.0 InChI=1S/C7H8N2O/c8-9-5-6-3-1-2-4-7(6)10/h1-5,9H,8H2 960.0;796.0;1265.0;1001.0;796.0;1148.0;859.0;959.0;1059.0;960.0;960.0;305.0;843.0;163.0;263.0;1060.0 2 39.0224:[C]([C])=[C];51.0228:[C]([C]=[C])=[C];65.0383:[C][C]=[C][C]=[C];77.0381:[C]([C]=[C][C]=[C])=[C];79.021:[C]([C]=[C])=[C][C]=O;91.0544:[C]=1[C]=[C]C(=[C])[C][C]1;92.0499:[C]([C]=[C][C]=[C][N])=[C];93.0543:[C]([C]=[C][C]=[C][N])=[C];94.0655:[C]([C]=[C][C]=[C][N])=[C];95.0496:[C][C]=[C][C]=[C][N][N];95.0684:[C][C]=[C][C]=[C][N][N];105.0448:[C]=1[C]=[C]C(=[C])C([C]1)=O;119.0622:[C]=1[C]=[C]C(=[C][N][N])[C][C]1;120.0446:[C]=1[C]=[C]C(=[C][N])C([C]1)=O;121.0473:[C]=1[C]=[C]C(=[C][N])C([C]1)=O;122.0512:[C](=[C])C(C([C])=[C][N][N])=O 136.063662876 CNP0076151 C7H8N2O 39.0224:[C3H3]+;51.0228:[C4H4-H]+;65.0383:[C5H4]+H+;77.0381:[C6H5]+;79.021:[C5H4O-H]+;91.0544:[C7H5+H]+H+;92.0499:[C6H5N]+H+;93.0543:[C6H5N+H]+H+;94.0655:[C6H5N+2H]+H+;95.0496:[C5H7N2]+;95.0684:[C5H7N2]+;105.0448:[C7H5O]+;119.0622:[C7H8N2-H]+;120.0446:[C7H5NO]+H+;121.0473:[C7H5NO+H]+H+;122.0512:[C6H7N2O-H]+ UHFFFAOYSA RHPIFAMEPPCHGX 498.45491095392606 39.0224_7.2;51.0228_9.6;65.0383_35.5;77.0381_4.9;79.021_12.9;91.0544_354.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;119.0622_9.5;120.0446_999.0;121.0473_61.8;122.0512_5.4 16 21 132 132_CNP0076151 0.7962942247773228 0.9382876210613594 InChI=1S/C7H8N2O/c8-7-4-2-1-3-6(7)5-9-10/h1-5,10H,8H2 1224.0;348.0;1324.0;1572.0;753.0;1446.0;1018.0;348.0;348.0;448.0;1646.0;1646.0;1446.0;1324.0;222.0;222.0;305.0;405.0;1324.0 2 39.0224:[c]([c])[c];44.0132:N(=[C])[O];51.0228:[c]([c][c])[c];65.0383:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;79.021:c([c])([C]=[N])[c][N];91.0544:[c]1[c][c]c([C])[c][c]1;92.0499:[c]1[c][c][c]c([c]1)[N];93.0543:[c]1[c][c][c]c([c]1)[N];94.0655:[c]1[c][c][c]c([c]1)[N];95.0496:[c]([c])c([c][C]=[N])[N];95.0684:[c]([c])c([c][C]=[N])[N];105.0448:[c]([c])c(c([c])[C]=[N])[N];110.0603:[c]([c][c][c][C]=N[O])[c];118.0638:[c]1[c][c]c([C]=[N])c([c]1)[N];119.0622:[c]1[c][c]c([C]=[N])c([c]1)[N];120.0446:[c]1[c][c]c([C]=N[O])[c][c]1;121.0473:[c]1[c][c]c([C]=N[O])[c][c]1;122.0512:[c]([c])c(c([c])[C]=N[O])[N] 136.063662876 CNP0310844 C7H8N2O 39.0224:[C3H3]+;44.0132:[CH2NO]+;51.0228:[C4H4-H]+;65.0383:[C5H4]+H+;77.0381:[C6H3+H]+H+;79.021:[C4H3N2]+;91.0544:[C7H5+H]+H+;92.0499:[C6H6N]+;93.0543:[C6H6N]+H+;94.0655:[C6H6N+H]+H+;95.0496:[C5H4N2+2H]+H+;95.0684:[C5H4N2+2H]+H+;105.0448:[C6H5N2]+;110.0603:[C6H6NO+H]+H+;118.0638:[C7H6N2]+;119.0622:[C7H6N2]+H+;120.0446:[C7H5NO]+H+;121.0473:[C7H5NO+H]+H+;122.0512:[C6H7N2O-H]+ UHFFFAOYSA SHVJOFYRFYDESS 467.694072605311 39.0224_7.2;44.0132_8.1;51.0228_9.6;65.0383_35.5;77.0381_4.9;79.021_12.9;91.0544_354.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;110.0603_44.7;118.0638_6.2;119.0622_9.5;120.0446_999.0;121.0473_61.8;122.0512_5.4 19 21 132 132_CNP0310844 0.830252168720392 0.9303660901960472 InChI=1S/C7H8N2O/c8-7-3-1-6(2-4-7)5-9-10/h1-5,10H,8H2 1572.0;348.0;1529.0;1572.0;753.0;1018.0;348.0;348.0;448.0;1646.0;1646.0;1446.0;1324.0;222.0;222.0;305.0;405.0;1324.0 2 39.0224:[c]([c])[c];44.0132:N(=[C])[O];51.0228:[c]([c])[c][c];65.0383:[c][c][c][c][c];77.0381:[c]1[c][c][c][c][c]1;91.0544:[c]1[c]c([c][c][c]1)[C];92.0499:[c]1[c][c][c][c]c1[N];93.0543:[c]1[c][c][c][c]c1[N];94.0655:[c]1[c][c][c][c]c1[N];95.0496:[c]([c][c][C]=[N])[c][N];95.0684:[c]([c][c][C]=[N])[c][N];105.0448:[c]([c][c][C]=[N])c([c])[N];110.0603:[c][c]c([c][c])[C]=N[O];118.0638:[c]1[c]c([c][c]c1[N])[C]=[N];119.0622:[c]1[c]c([c][c]c1[N])[C]=[N];120.0446:[c]1[c]c([c][c][c]1)[C]=N[O];121.0473:[c]1[c]c([c][c][c]1)[C]=N[O];122.0512:[c]([c][c][C]=N[O])c([c])[N] 136.063662876 CNP0185919 C7H8N2O 39.0224:[C3H2]+H+;44.0132:[CH2NO]+;51.0228:[C4H2]+H+;65.0383:[C5H4]+H+;77.0381:[C6H3+H]+H+;91.0544:[C7H5+H]+H+;92.0499:[C6H6N]+;93.0543:[C6H6N]+H+;94.0655:[C6H6N+H]+H+;95.0496:[C5H4N2+2H]+H+;95.0684:[C5H4N2+2H]+H+;105.0448:[C6H5N2]+;110.0603:[C6H6NO+H]+H+;118.0638:[C7H6N2]+;119.0622:[C7H6N2]+H+;120.0446:[C7H5NO]+H+;121.0473:[C7H5NO+H]+H+;122.0512:[C6H7N2O-H]+ UHFFFAOYSA YNTVUIMHMDCDHR 463.745546643223 39.0224_7.2;44.0132_8.1;51.0228_9.6;65.0383_35.5;77.0381_4.9;91.0544_354.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;110.0603_44.7;118.0638_6.2;119.0622_9.5;120.0446_999.0;121.0473_61.8;122.0512_5.4 18 21 132 132_CNP0185919 0.8292474339568644 0.8916224011115833 InChI=1S/C7H8N2O/c1-5-4-6(8)2-3-7(5)9-10/h2-4H,8H2,1H3 1324.0;1324.0;1529.0;1529.0;1529.0;1931.0;610.0;653.0;753.0;853.0;1831.0;1224.0;955.0;1324.0;707.0;305.0;348.0;348.0 2 39.0224:[c]([C])[c];44.0132:N([c])=O;51.0228:[c][c][c][c];65.0383:c([C])([c])[c][c];77.0381:[c][c][c][c][c][C];79.021:[c]([c][c][N])[c][N];91.0544:[c]1[c][c][c]c([C])[c]1;92.0499:[c]1[c]c([c][c][c]1)[N];93.0543:[c]1[c]c([c][c][c]1)[N];94.0655:[c]1[c]c([c][c][c]1)[N];95.0496:c([C])([c][c][N])[c][N];95.0684:[c][c]c([c][c][C])[N];105.0448:[c]1[c]c([c][c]c1[N])[N];110.0603:[c]([c])c(c([C])[c])N=O;119.0622:[c]1[c]c([c]c([C])c1[N])[N];120.0446:[c]1[c][c][c]c([C])c1N=O;121.0473:[c]1[c]c([c][c]c1N=O)[N];122.0512:[c]1[c]c([c][c]c1N=O)[N] 136.063662876 CNP0033954 C7H8N2O 39.0224:[C3H4-H]+;44.0132:[CNO+H]+H+;51.0228:[C4H2]+H+;65.0383:[C5H5]+;77.0381:[C6H5]+;79.021:[C4H4N2-H]+;91.0544:[C7H6]+H+;92.0499:[C6H5N]+H+;93.0543:[C6H5N+H]+H+;94.0655:[C6H5N+2H]+H+;95.0496:[C5H6N2]+H+;95.0684:[C6H8N]+H+;105.0448:[C6H5N2]+;110.0603:[C6H6NO+H]+H+;119.0622:[C7H8N2-H]+;120.0446:[C7H5NO]+H+;121.0473:[C6H5N2O]+;122.0512:[C6H5N2O]+H+ UHFFFAOYSA XIRVYFRBHGMGMO 444.4335645506 39.0224_7.2;44.0132_8.1;51.0228_9.6;65.0383_35.5;77.0381_4.9;79.021_12.9;91.0544_354.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;110.0603_44.7;119.0622_9.5;120.0446_999.0;121.0473_61.8;122.0512_5.4 18 21 132 132_CNP0033954 0.7784933131884092 0.8916224011115833 InChI=1S/C7H8N2O/c1-5-4-6(9-10)2-3-7(5)8/h2-4H,8H2,1H3 1324.0;1324.0;1529.0;1529.0;1529.0;1931.0;610.0;653.0;753.0;853.0;1831.0;1224.0;955.0;1324.0;707.0;305.0;348.0;348.0 2 39.0224:[c]([C])[c];44.0132:N([c])=O;51.0228:[c]([C])[c][c];65.0383:c([C])([c])[c][c];77.0381:[c]([c])[c]c([C])[c];79.021:[c]([c][c][N])[c][N];91.0544:[c]1[c][c][c]c([C])[c]1;92.0499:[c]1[c][c][c][c]c1[N];93.0543:[c]1[c][c][c][c]c1[N];94.0655:[c]1[c][c][c][c]c1[N];95.0496:c([C])([c][c][N])[c][N];95.0684:[c]([c])c(c([C])[c])[N];105.0448:[c]1[c]c([c][c]c1[N])[N];110.0603:[c][c]c([c][c][C])N=O;119.0622:[c]1[c]c([c]c([C])c1[N])[N];120.0446:[c]1[c]c([c]c([C])[c]1)N=O;121.0473:[c]1[c]c([c][c]c1[N])N=O;122.0512:[c]1[c]c([c][c]c1[N])N=O 136.063662876 CNP0042604 C7H8N2O 39.0224:[C3H4-H]+;44.0132:[CNO+H]+H+;51.0228:[C4H3]+;65.0383:[C5H4]+H+;77.0381:[C6H5]+;79.021:[C4H4N2-H]+;91.0544:[C7H6]+H+;92.0499:[C6H5N]+H+;93.0543:[C6H5N+H]+H+;94.0655:[C6H5N+2H]+H+;95.0496:[C5H6N2]+H+;95.0684:[C6H8N]+H+;105.0448:[C6H5N2]+;110.0603:[C6H6NO+H]+H+;119.0622:[C7H8N2-H]+;120.0446:[C7H5NO]+H+;121.0473:[C6H5N2O]+;122.0512:[C6H5N2O]+H+ UHFFFAOYSA UFBHQACBYVXASE 444.4335645506 39.0224_7.2;44.0132_8.1;51.0228_9.6;65.0383_35.5;77.0381_4.9;79.021_12.9;91.0544_354.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;110.0603_44.7;119.0622_9.5;120.0446_999.0;121.0473_61.8;122.0512_5.4 18 21 132 132_CNP0042604 0.7754375033954242 0.8533139754891962 InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10) 1224.0;348.0;1324.0;1572.0;753.0;1584.0;348.0;348.0;448.0;1784.0;1784.0;918.0;1324.0;360.0;360.0;305.0;405.0;613.0 2 39.0224:[c]([c])[c];44.0132:[N]=[C][O];51.0228:[c]([c][c])[c];65.0383:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;79.021:c([c])([c][N])[C]=[N];92.0499:[c]1[c][c][c]c([c]1)[N];93.0543:[c]1[c][c][c]c([c]1)[N];94.0655:[c]1[c][c][c]c([c]1)[N];95.0496:[c]([c])c([c][C]=[N])[N];95.0684:[c]([c])c([c][C]=[N])[N];105.0448:[c]1[c][c]c([c][c]1)[C][O];110.0603:[c]([c][c][c]C(=[N])[O])[c];118.0638:[c]1[c][c]c(c([c]1)[N])[C]=[N];119.0622:[c]1[c][c]c(c([c]1)[N])[C]=[N];120.0446:[c]1[c][c]c([c][c]1)C(=[N])[O];121.0473:[c]1[c][c]c([c][c]1)C(=[N])[O];122.0512:[c]1[c][c]c(c([c]1)[N])[C][O] 136.063662876 CNP0187494 C7H8N2O 39.0224:[C3H3]+;44.0132:[CH2NO]+;51.0228:[C4H4-H]+;65.0383:[C5H4]+H+;77.0381:[C6H3+H]+H+;79.021:[C4H3N2]+;92.0499:[C6H6N]+;93.0543:[C6H6N]+H+;94.0655:[C6H6N+H]+H+;95.0496:[C5H4N2+2H]+H+;95.0684:[C5H4N2+2H]+H+;105.0448:[C7H5O]+;110.0603:[C6H6NO+H]+H+;118.0638:[C7H6N2]+;119.0622:[C7H6N2]+H+;120.0446:[C7H5NO]+H+;121.0473:[C7H5NO+H]+H+;122.0512:[C7H7NO]+H+ UHFFFAOYSA PXBFMLJZNCDSMP 425.338541668208 39.0224_7.2;44.0132_8.1;51.0228_9.6;65.0383_35.5;77.0381_4.9;79.021_12.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;110.0603_44.7;118.0638_6.2;119.0622_9.5;120.0446_999.0;121.0473_61.8;122.0512_5.4 18 21 132 132_CNP0187494 1.0 0.8531205357143855 InChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10) 1224.0;348.0;1529.0;1572.0;753.0;1584.0;348.0;348.0;448.0;1784.0;1784.0;918.0;1324.0;360.0;360.0;305.0;405.0;613.0 2 39.0224:[c][c][c];44.0132:[N]=[C][O];51.0228:[c]([c])[c][c];65.0383:[c]([c][c])[c][c];77.0381:[c]1[c][c][c][c][c]1;79.021:[c]([c][c][N])[C]=[N];92.0499:[c]1[c][c]c([c][c]1)[N];93.0543:[c]1[c][c]c([c][c]1)[N];94.0655:[c]1[c][c]c([c][c]1)[N];95.0496:c([c])([c][c][N])[C]=[N];95.0684:c([c])([c][c][N])[C]=[N];105.0448:[c]1[c][c][c][c]c1[C][O];110.0603:[c]([c][c])c([c])C(=[N])[O];118.0638:[c]1[c][c]c([c]c1[C]=[N])[N];119.0622:[c]1[c][c]c([c]c1[C]=[N])[N];120.0446:[c]1[c][c][c][c]c1C(=[N])[O];121.0473:[c]1[c][c][c][c]c1C(=[N])[O];122.0512:[c]1[c][c]c([c]c1[C][O])[N] 136.063662876 CNP0400589 C7H8N2O 39.0224:[C3H3]+;44.0132:[CH2NO]+;51.0228:[C4H2]+H+;65.0383:[C5H4]+H+;77.0381:[C6H3+H]+H+;79.021:[C4H3N2]+;92.0499:[C6H6N]+;93.0543:[C6H6N]+H+;94.0655:[C6H6N+H]+H+;95.0496:[C5H4N2+2H]+H+;95.0684:[C5H4N2+2H]+H+;105.0448:[C7H5O]+;110.0603:[C6H6NO+H]+H+;118.0638:[C7H6N2]+;119.0622:[C7H6N2]+H+;120.0446:[C7H5NO]+H+;121.0473:[C7H5NO+H]+H+;122.0512:[C7H7NO]+H+ UHFFFAOYSA GSCPDZHWVNUUFI 425.24212066247975 39.0224_7.2;44.0132_8.1;51.0228_9.6;65.0383_35.5;77.0381_4.9;79.021_12.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;110.0603_44.7;118.0638_6.2;119.0622_9.5;120.0446_999.0;121.0473_61.8;122.0512_5.4 18 21 132 132_CNP0400589 0.9567573822262135 0.7762048385440491 InChI=1S/C7H8N2O/c1-4-5(2)10-7(9)6(4)3-8/h9H2,1-2H3 1572.0;1355.0;2114.0;1803.0;2345.0;1703.0;1355.0;1355.0;1455.0;753.0;1455.0;1195.0;348.0;1586.0;305.0;348.0;348.0 2 39.0224:[c]([C])[c];44.0132:[N][c]o;51.0228:[c]([C])[c][C];65.0383:c([C])([c][C])[c];77.0381:c([C])([c][C])[c][C];79.021:c(C#N)([c])[c][N];92.0499:c([C])([c][C])[c]C#N;93.0543:[c]([C])c(C#N)[c][N];94.0655:c([C])([c][C])[c]C#N;95.0496:c1([C])c([C])o[c][c]1;95.0684:[c]([C])c(C#N)[c][N];105.0448:c1([C])c([C])o[c]c1[C];110.0603:c1([C])c([C])oc([c]1)[N];119.0622:c([C])([c][C])c(C#N)[c][N];120.0446:c1([C])c([C])o[c]c1C#N;121.0473:c1([C])[c]c(C#N)c([N])o1;122.0512:c1([C])[c]c(C#N)c([N])o1 136.063662876 CNP0359978 C7H8N2O 39.0224:[C3H3]+;44.0132:[CH2NO]+;51.0228:[C4H3]+;65.0383:[C5H6-H]+;77.0381:[C6H6-H]+;79.021:[C4H2N2]+H+;92.0499:[C6H6N]+;93.0543:[C5H5N2]+;94.0655:[C6H6N+H]+H+;95.0496:[C6H5O+H]+H+;95.0684:[C5H5N2+H]+H+;105.0448:[C7H5O]+;110.0603:[C6H8NO]+;119.0622:[C7H8N2-H]+;120.0446:[C7H5NO]+H+;121.0473:[C6H5N2O]+;122.0512:[C6H5N2O]+H+ UHFFFAOYSA ACHDPRAJHGRGDC 386.90311367848057 39.0224_7.2;44.0132_8.1;51.0228_9.6;65.0383_35.5;77.0381_4.9;79.021_12.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;110.0603_44.7;119.0622_9.5;120.0446_999.0;121.0473_61.8;122.0512_5.4 17 21 132 132_CNP0359978 0.7068444984188539 0.7189429556049166 InChI=1S/C7H8N2O/c1-5-2-3-9-4-6(5)7(8)10/h2-4H,1H3,(H2,8,10) 1324.0;348.0;1672.0;1573.0;1674.0;1584.0;348.0;348.0;448.0;1785.0;1785.0;808.0;1225.0;360.0;360.0;713.0;348.0;348.0 2 39.0224:[c]([C])[c];44.0132:[N]=[C][O];51.0228:c([C])([c])[c];65.0383:c([C])([c])[c][c];77.0381:[c][c]c([C])[c][c];79.021:[c]([c]n[c])[C]=[N];92.0499:[c]1[c]c([C])[c][c]n1;93.0543:[c]1[c]c([C])[c][c]n1;94.0655:[c]1[c]c([C])[c][c]n1;95.0496:[c]([C])c([c][n])[C]=[N];95.0684:[c]([C])c([c][n])[C]=[N];105.0448:[c]1[c][c]c([c]n1)[C]=[N];110.0603:c([C])([c])c([c])C(=[N])[O];118.0638:[c]1[c]c([C])c([c]n1)[C]=[N];119.0622:[c]1[c]c([C])c([c]n1)[C]=[N];120.0446:[c]1[c]c([C])c([c]n1)[C][O];121.0473:[c]1[c][c]c([c]n1)C(=[N])[O];122.0512:[c]1[c][c]c([c]n1)C(=[N])[O] 136.063662876 CNP0051605 C7H8N2O 39.0224:[C3H4-H]+;44.0132:[CH2NO]+;51.0228:[C4H4-H]+;65.0383:[C5H5]+;77.0381:[C6H6-H]+;79.021:[C4H2N2]+H+;92.0499:[C6H6N]+;93.0543:[C6H6N]+H+;94.0655:[C6H6N+H]+H+;95.0496:[C5H4N2+2H]+H+;95.0684:[C5H4N2+2H]+H+;105.0448:[C6H3N2+H]+H+;110.0603:[C6H7NO]+H+;118.0638:[C7H6N2]+;119.0622:[C7H6N2]+H+;120.0446:[C7H7NO-H]+;121.0473:[C6H5N2O]+;122.0512:[C6H5N2O]+H+ UHFFFAOYSA SXKLOQCGXUTBNP 358.36064691700113 39.0224_7.2;44.0132_8.1;51.0228_9.6;65.0383_35.5;77.0381_4.9;79.021_12.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;110.0603_44.7;118.0638_6.2;119.0622_9.5;120.0446_999.0;121.0473_61.8;122.0512_5.4 18 21 132 132_CNP0051605 0.8087353699282454 0.6984528333202937 InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) 1224.0;305.0;1324.0;1224.0;305.0;1584.0;305.0;305.0;405.0;1784.0;1784.0;1584.0;1937.0;360.0;360.0;713.0;613.0;613.0 2 39.0224:[c]([c])[c];44.0132:[N]=[C][O];51.0228:[c][c][c][c];65.0383:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;79.021:[c]([c])[c][N][C]=[N];92.0499:[c]1[c][c][c]c([c]1)[N];93.0543:[c]1[c][c][c]c([c]1)[N];94.0655:[c]1[c][c][c]c([c]1)[N];95.0496:[c]([c])c([c])[N][C]=[N];95.0684:[c]([c])c([c])[N][C]=[N];105.0448:[c]([c])c([c][c])[N][C]=[N];110.0603:[c]([c])c([c][c])[N][C][O];118.0638:[c]1[c][c][c]c([c]1)[N][C]=[N];119.0622:[c]1[c][c][c]c([c]1)[N][C]=[N];120.0446:[c]1[c][c][c]c([c]1)[N][C][O];121.0473:[c]1[c][c][c]c([c]1)[N][C][O];122.0512:[c]1[c][c][c]c([c]1)[N][C][O] 136.063662876 CNP0279748 C7H8N2O 39.0224:[C3H3]+;44.0132:[CH2NO]+;51.0228:[C4H4-H]+;65.0383:[C5H5]+;77.0381:[C6H5]+;79.021:[C4H3N2]+;92.0499:[C6H6N]+;93.0543:[C6H6N]+H+;94.0655:[C6H6N+H]+H+;95.0496:[C5H4N2+2H]+H+;95.0684:[C5H4N2+2H]+H+;105.0448:[C6H5N2]+;110.0603:[C6H6NO+H]+H+;118.0638:[C7H6N2]+;119.0622:[C7H6N2]+H+;120.0446:[C7H7NO-H]+;121.0473:[C7H7NO]+;122.0512:[C7H7NO]+H+ UHFFFAOYSA LUBJCRLGQSPQNN 348.14724483818435 39.0224_7.2;44.0132_8.1;51.0228_9.6;65.0383_35.5;77.0381_4.9;79.021_12.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;110.0603_44.7;118.0638_6.2;119.0622_9.5;120.0446_999.0;121.0473_61.8;122.0512_5.4 18 21 132 132_CNP0279748 0.6833417645723467 0.6971685018633418 InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9) 1224.0;961.0;1324.0;1224.0;348.0;1446.0;1018.0;1529.0;1446.0;1729.0;1646.0;1646.0;1446.0;1937.0;222.0;222.0;713.0;613.0;613.0 2 39.0224:[c]([c])[c];44.0132:[N]([C])[O];51.0228:[c][c][c][c];65.0383:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;79.021:[c]([c])[c]C(=[N])[N];91.0544:[c]1[c][c][c]c([c]1)[C];92.0499:[c]([c])c([c][c])[C]=[N];93.0543:[c]([c])c([c])C(=[N])[N];94.0655:[c]([c])c([c][c])[C]=[N];95.0496:[c]([c])c([c])C(=[N])[N];95.0684:[c]([c])c([c])C(=[N])[N];105.0448:[c]([c])c([c][c])C(=[N])[N];110.0603:[c]([c])c([c][c])[C][N][O];118.0638:[c]1[c][c][c]c([c]1)C(=[N])[N];119.0622:[c]1[c][c][c]c([c]1)C(=[N])[N];120.0446:[c]1[c][c][c]c([c]1)[C][N][O];121.0473:[c]1[c][c][c]c([c]1)[C][N][O];122.0512:[c]1[c][c][c]c([c]1)[C][N][O] 136.063662876 CNP0049137 C7H8N2O 39.0224:[C3H3]+;44.0132:[CH2NO]+;51.0228:[C4H4-H]+;65.0383:[C5H5]+;77.0381:[C6H5]+;79.021:[C4H3N2]+;91.0544:[C7H5+H]+H+;92.0499:[C6H5N]+H+;93.0543:[C5H4N2]+H+;94.0655:[C6H5N+2H]+H+;95.0496:[C5H4N2+2H]+H+;95.0684:[C5H4N2+2H]+H+;105.0448:[C6H5N2]+;110.0603:[C6H6NO+H]+H+;118.0638:[C7H6N2]+;119.0622:[C7H6N2]+H+;120.0446:[C7H7NO-H]+;121.0473:[C7H7NO]+;122.0512:[C7H7NO]+H+ UHFFFAOYSA MXOQNVMDKHLYCZ 347.50706351617407 39.0224_7.2;44.0132_8.1;51.0228_9.6;65.0383_35.5;77.0381_4.9;79.021_12.9;91.0544_354.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;110.0603_44.7;118.0638_6.2;119.0622_9.5;120.0446_999.0;121.0473_61.8;122.0512_5.4 19 21 132 132_CNP0049137 0.7361011140571054 0.6864822170237832 InChI=1S/C7H8N2O/c8-7(10)2-1-6-3-4-9-5-6/h1-5,9H,(H2,8,10) 1572.0;348.0;1572.0;1573.0;1574.0;1937.0;348.0;348.0;448.0;1785.0;1785.0;1584.0;1325.0;360.0;360.0;713.0;613.0;613.0 2 39.0224:[C]=[C][c];44.0132:[N]=[C][O];51.0228:[C]=[C][c][c];65.0383:[C]=[C]c([c])[c];77.0381:[C]=[C]c([c][c])[c];79.021:[C](=[C][c][c])[C][O];92.0499:[C]=[C]c1[c][c]n[c]1;93.0543:[C]=[C]c1[c][c]n[c]1;94.0655:[C]=[C]c1[c][c]n[c]1;95.0496:[C](=[C][c][c][n])[C]=[N];95.0684:[C](=[C][c][c][n])[C]=[N];105.0448:[C](=[C][c][c]n[c])[C]=[N];110.0603:[C](=[C]c([c])[c])C(=[N])[O];118.0638:[C](=[C]c1[c][c]n[c]1)[C]=[N];119.0622:[C](=[C]c1[c][c]n[c]1)[C]=[N];120.0446:[C](=[C]c1[c][c]n[c]1)[C][O];121.0473:[C](=[C]c1[c][c]n[c]1)[C][O];122.0512:[C](=[C]c1[c][c]n[c]1)[C][O] 136.063662876 CNP0230451 C7H8N2O 39.0224:[C3H2]+H+;44.0132:[CH2NO]+;51.0228:[C4H3]+;65.0383:[C5H4]+H+;77.0381:[C6H5]+;79.021:[C5H4O-H]+;92.0499:[C6H6N]+;93.0543:[C6H6N]+H+;94.0655:[C6H6N+H]+H+;95.0496:[C5H4N2+2H]+H+;95.0684:[C5H4N2+2H]+H+;105.0448:[C6H5N2]+;110.0603:[C6H6NO+H]+H+;118.0638:[C7H6N2]+;119.0622:[C7H6N2]+H+;120.0446:[C7H7NO-H]+;121.0473:[C7H7NO]+;122.0512:[C7H7NO]+H+ UHFFFAOYSA IXHMPUDATSJPHY 342.1804323580436 39.0224_7.2;44.0132_8.1;51.0228_9.6;65.0383_35.5;77.0381_4.9;79.021_12.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;110.0603_44.7;118.0638_6.2;119.0622_9.5;120.0446_999.0;121.0473_61.8;122.0512_5.4 18 21 132 132_CNP0230451 0.692250937927762 0.4999788942838743 InChI=1S/C7H8N2O/c1-6-2-3-8-4-7(6)5-9-10/h2-5,10H,1H3 1324.0;348.0;1672.0;1573.0;1674.0;1446.0;1839.0;348.0;348.0;448.0;1647.0;1647.0;670.0;1225.0;222.0;222.0;348.0;348.0 2 39.0224:[c]([C])[c];44.0132:N(=[C])[O];51.0228:c([C])([c])[c];65.0383:c([C])([c])[c][c];77.0381:[c][c]c([C])[c][c];79.021:[c]([c]n[c])[C]=[N];91.0544:[c][c]c([C])c([c])[C];92.0499:[c]1[c]c([C])[c][c]n1;93.0543:[c]1[c]c([C])[c][c]n1;94.0655:[c]1[c]c([C])[c][c]n1;95.0496:[c]([C])c([c][n])[C]=[N];95.0684:[c]([C])c([c][n])[C]=[N];105.0448:[c]1[c][c]c([c]n1)[C]=[N];110.0603:c([C])([c])c([c])[C]=N[O];118.0638:[c]1[c]c([C])c([c]n1)[C]=[N];119.0622:[c]1[c]c([C])c([c]n1)[C]=[N];121.0473:[c]1[c][c]c([c]n1)[C]=N[O];122.0512:[c]1[c][c]c([c]n1)[C]=N[O] 136.063662876 CNP0030608 C7H8N2O 39.0224:[C3H4-H]+;44.0132:[CH2NO]+;51.0228:[C4H4-H]+;65.0383:[C5H5]+;77.0381:[C6H6-H]+;79.021:[C4H2N2]+H+;91.0544:[C7H7]+;92.0499:[C6H6N]+;93.0543:[C6H6N]+H+;94.0655:[C6H6N+H]+H+;95.0496:[C5H4N2+2H]+H+;95.0684:[C5H4N2+2H]+H+;105.0448:[C6H3N2+H]+H+;110.0603:[C6H7NO]+H+;118.0638:[C7H6N2]+;119.0622:[C7H6N2]+H+;121.0473:[C6H5N2O]+;122.0512:[C6H5N2O]+H+ UHFFFAOYSA JBSWGNVOAQLAAA 249.216935229111 39.0224_7.2;44.0132_8.1;51.0228_9.6;65.0383_35.5;77.0381_4.9;79.021_12.9;91.0544_354.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;110.0603_44.7;118.0638_6.2;119.0622_9.5;121.0473_61.8;122.0512_5.4 18 21 132 132_CNP0030608 0.635669593711217 0.4238352369330789 InChI=1S/C7H8N2O/c1-6(9-10)7-4-2-3-5-8-7/h2-5,10H,1H3 1224.0;696.0;1325.0;1574.0;1938.0;1446.0;1839.0;1061.0;1161.0;1647.0;1646.0;1646.0;670.0;1225.0;222.0;222.0;348.0;348.0 2 39.0224:[c][c][c];44.0132:N(=[C])[O];51.0228:[c]([c][c])[c];65.0383:[c]([c][c][c])[c];77.0381:[c][c][c][c][C][C];79.021:C([C])([c]n[c])=[N];91.0544:[c]([c][c][c][C][C])[c];92.0499:[c]1[c][c]c([C])n[c]1;93.0543:[c]1[c][c]c([C])n[c]1;94.0655:[c][c][c][c]C([C])=[N];95.0496:[c]([c])n[c]C([C])=[N];95.0684:[c]([c])n[c]C([C])=[N];105.0448:[c]1[c][c]c([C]=[N])n[c]1;110.0603:[c][c][c][c]C([C])=N[O];118.0638:[c]1[c][c]c(C([C])=[N])n[c]1;119.0622:[c]1[c][c]c(C([C])=[N])n[c]1;121.0473:[c]1[c][c]c([C]=N[O])n[c]1;122.0512:[c]1[c][c]c([C]=N[O])n[c]1 136.063662876 CNP0145934 C7H8N2O 39.0224:[C3H3]+;44.0132:[CHNO]+H+;51.0228:[C4H4-H]+;65.0383:[C5H4]+H+;77.0381:[C6H6-H]+;79.021:[C4H3N2]+;91.0544:[C7H7]+;92.0499:[C6H4N+H]+H+;93.0543:[C6H4N+2H]+H+;94.0655:[C6H5N+2H]+H+;95.0496:[C5H4N2+2H]+H+;95.0684:[C5H4N2+2H]+H+;105.0448:[C6H3N2+H]+H+;110.0603:[C6H7NO]+H+;118.0638:[C7H6N2]+;119.0622:[C7H6N2]+H+;121.0473:[C6H5N2O]+;122.0512:[C6H5N2O]+H+ UHFFFAOYSA XEZORVGMRQRIMY 211.262755284614 39.0224_7.2;44.0132_8.1;51.0228_9.6;65.0383_35.5;77.0381_4.9;79.021_12.9;91.0544_354.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;110.0603_44.7;118.0638_6.2;119.0622_9.5;121.0473_61.8;122.0512_5.4 18 21 132 132_CNP0145934 0.5940386110746703 0.3756387970569203 InChI=1S/C7H8N2O/c10-6-8-9-7-4-2-1-3-5-7/h1-6,9H,(H,8,10) 1224.0;163.0;1324.0;1224.0;305.0;1584.0;163.0;163.0;263.0;1784.0;1784.0;613.0;360.0;360.0;1324.0 2 39.0224:[c]([c])[c];44.0132:[N]=[C][O];51.0228:[c][c][c][c];65.0383:[c]([c][c][c])[c];77.0381:[c]1[c][c][c][c][c]1;79.021:[c]([c])[c][N]N=[C];92.0499:[c]1[c][c][c]c([c]1)[N];93.0543:[c]1[c][c][c]c([c]1)[N];94.0655:[c]1[c][c][c]c([c]1)[N];95.0496:[c]([c])c([c])[N]N=[C];95.0684:[c]([c])c([c])[N]N=[C];105.0448:[c]1[c][c][c]c([c]1)[N][N];118.0638:[c]1[c][c][c]c([c]1)[N]N=[C];119.0622:[c]1[c][c][c]c([c]1)[N]N=[C];122.0512:[c]([c])c([c][c])[N]N=[C][O] 136.063662876 CNP0045586 C7H8N2O 39.0224:[C3H3]+;44.0132:[CH2NO]+;51.0228:[C4H4-H]+;65.0383:[C5H5]+;77.0381:[C6H5]+;79.021:[C4H3N2]+;92.0499:[C6H6N]+;93.0543:[C6H6N]+H+;94.0655:[C6H6N+H]+H+;95.0496:[C5H4N2+2H]+H+;95.0684:[C5H4N2+2H]+H+;105.0448:[C6H5N2]+;118.0638:[C7H6N2]+;119.0622:[C7H6N2]+H+;122.0512:[C6H7N2O-H]+ UHFFFAOYSA QIWOKEQEGOOGGH 187.23900313784716 39.0224_7.2;44.0132_8.1;51.0228_9.6;65.0383_35.5;77.0381_4.9;79.021_12.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;118.0638_6.2;119.0622_9.5;122.0512_5.4 15 21 132 132_CNP0045586 0.5458777103610404 0.3396231885349527 InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10) 1225.0;653.0;1573.0;1574.0;1585.0;1585.0;1584.0;1785.0;1784.0;1784.0;765.0;1225.0;360.0;360.0;305.0;305.0 2 39.0224:[c][c][c];44.0132:[N]=[C][O];51.0228:[c]([c])[c][c];65.0383:[c]([c][c])[c][c];79.021:[c]([c][n])[C]=N[C];92.0499:[c]([c])c([c])[C]=N[C];93.0543:[c]([c]n[c])[C]=N[C];94.0655:[c]([c])c([c])[C]=N[C];95.0496:[c]([c]n[c])[C]=N[C];95.0684:[c]([c]n[c])[C]=N[C];105.0448:[c]1[c][c]n[c]c1[C]=[N];110.0603:[c]([c])c([c])C(=N[C])[O];118.0638:[c]1[c][c]n[c]c1[C]=N[C];119.0622:[c]1[c][c]n[c]c1[C]=N[C];121.0473:[c]1[c][c]n[c]c1C(=[N])[O];122.0512:[c]1[c][c]n[c]c1C(=[N])[O] 136.063662876 CNP0108098 C7H8N2O 39.0224:[C3H3]+;44.0132:[CHNO]+H+;51.0228:[C4H3]+;65.0383:[C5H4]+H+;79.021:[C4H3N2]+;92.0499:[C6H5N]+H+;93.0543:[C5H4N2]+H+;94.0655:[C6H5N+2H]+H+;95.0496:[C5H4N2+2H]+H+;95.0684:[C5H4N2+2H]+H+;105.0448:[C6H3N2+H]+H+;110.0603:[C6H7NO]+H+;118.0638:[C7H6N2]+;119.0622:[C7H6N2]+H+;121.0473:[C6H5N2O]+;122.0512:[C6H5N2O]+H+ UHFFFAOYSA ZYVXHFWBYUDDBM 169.2868461990783 39.0224_7.2;44.0132_8.1;51.0228_9.6;65.0383_35.5;79.021_12.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;110.0603_44.7;118.0638_6.2;119.0622_9.5;121.0473_61.8;122.0512_5.4 16 21 132 132_CNP0108098 0.6226133235932282 0.3183103259171142 InChI=1S/C7H8N2O/c1-5(10)7-3-4-8-6(2)9-7/h3-4H,1-2H3 1574.0;2068.0;1969.0;696.0;2068.0;348.0;1968.0;448.0;448.0;1091.0;1225.0;843.0;348.0;348.0 2 39.0224:[c][c][c];51.0228:[C]([C])[c][c];65.0383:[c][c][c][C][C];79.021:[c]1[c][c]n[c]n1;92.0499:[C]([C])c([c])n[c][C];93.0543:[c]1[c][c]nc([C])n1;94.0655:[C]([C])c([c])n[c][C];95.0496:[c]1[c][c]nc([C])n1;95.0684:[c]1[c][c]nc([C])n1;105.0448:[c]1[c]c([C])nc([C])n1;110.0603:C([C])(c([c])n[c][C])=O;119.0622:[c]1[c]c([C][C])nc([C])n1;121.0473:[c]1[c]c([C]=O)nc([C])n1;122.0512:[c]1[c]c([C]=O)nc([C])n1 136.063662876 CNP0002761 C7H8N2O 39.0224:[C3H2]+H+;51.0228:[C4H4-H]+;65.0383:[C5H5]+;79.021:[C4H2N2]+H+;92.0499:[C6H7N-H]+;93.0543:[C5H5N2]+;94.0655:[C6H7N]+H+;95.0496:[C5H5N2+H]+H+;95.0684:[C5H5N2+H]+H+;105.0448:[C6H5N2]+;110.0603:[C6H7NO]+H+;119.0622:[C7H8N2-H]+;121.0473:[C6H5N2O]+;122.0512:[C6H5N2O]+H+ UHFFFAOYSA ZADBZWAGUOHTAB 158.66334516073036 39.0224_7.2;51.0228_9.6;65.0383_35.5;79.021_12.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;110.0603_44.7;119.0622_9.5;121.0473_61.8;122.0512_5.4 14 21 132 132_CNP0002761 0.5239106017179436 0.3157216476160899 InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3 1574.0;2069.0;696.0;2068.0;348.0;1968.0;448.0;448.0;1091.0;1225.0;843.0;348.0;348.0 2 39.0224:[c]([C])[c];65.0383:[c]([C])[c][C][C];79.021:[c]1[c]n[c][c]n1;92.0499:[c]([C])c([C][C])n[c];93.0543:[c]1[c]nc([C])[c]n1;94.0655:[c]([C])c([C][C])n[c];95.0496:[c]1[c]nc([C])[c]n1;95.0684:[c]1[c]nc([C])[c]n1;105.0448:[c]1[c]n[c]c([C][C])n1;110.0603:[c]([C])c(C([C])=O)n[c];119.0622:[c]1[c]nc([C])c([C][C])n1;121.0473:[c]1[c]n[c]c(C([C])=O)n1;122.0512:[c]1[c]n[c]c(C([C])=O)n1 136.063662876 CNP0253592 C7H8N2O 39.0224:[C3H3]+;65.0383:[C5H6-H]+;79.021:[C4H2N2]+H+;92.0499:[C6H7N-H]+;93.0543:[C5H5N2]+;94.0655:[C6H7N]+H+;95.0496:[C5H5N2+H]+H+;95.0684:[C5H5N2+H]+H+;105.0448:[C6H5N2]+;110.0603:[C6H7NO]+H+;119.0622:[C7H8N2-H]+;121.0473:[C6H5N2O]+;122.0512:[C6H5N2O]+H+ UHFFFAOYSA QUNOTZOHYZZWKQ 157.3730057487049 39.0224_7.2;65.0383_35.5;79.021_12.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;110.0603_44.7;119.0622_9.5;121.0473_61.8;122.0512_5.4 13 21 132 132_CNP0253592 0.5244138610011599 0.3101318635755292 InChI=1S/C7H8N2O/c1-5-3-8-4-7(9-5)6(2)10/h3-4H,1-2H3 1326.0;2069.0;696.0;2068.0;348.0;1968.0;448.0;448.0;1091.0;1225.0;843.0;348.0;348.0 2 39.0224:[c]([C])[c];51.0228:[C]([C])[c][c];79.021:[c]1[c]n[c][c]n1;92.0499:[c]([C])nc([c])[C][C];93.0543:c1([C])[c]n[c][c]n1;94.0655:[c]([C])nc([c])[C][C];95.0496:c1([C])[c]n[c][c]n1;95.0684:c1([C])[c]n[c][c]n1;105.0448:[c]1[c]n[c]c([C][C])n1;110.0603:[c]([C])nc([c])C([C])=O;119.0622:c1([C])[c]n[c]c([C][C])n1;121.0473:[c]1[c]n[c]c(C([C])=O)n1;122.0512:[c]1[c]n[c]c(C([C])=O)n1 136.063662876 CNP0203501 C7H8N2O 39.0224:[C3H4-H]+;51.0228:[C4H4-H]+;79.021:[C4H2N2]+H+;92.0499:[C6H7N-H]+;93.0543:[C5H5N2]+;94.0655:[C6H7N]+H+;95.0496:[C5H5N2+H]+H+;95.0684:[C5H5N2+H]+H+;105.0448:[C6H5N2]+;110.0603:[C6H7NO]+H+;119.0622:[C7H8N2-H]+;121.0473:[C6H5N2O]+;122.0512:[C6H5N2O]+H+ UHFFFAOYSA YVSDZDUKXQLFLV 154.58675044251555 39.0224_7.2;51.0228_9.6;79.021_12.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;110.0603_44.7;119.0622_9.5;121.0473_61.8;122.0512_5.4 13 21 132 132_CNP0203501 0.5219883674094756 0.3101318635755292 InChI=1S/C7H8N2O/c1-5-3-9-7(4-8-5)6(2)10/h3-4H,1-2H3 1326.0;2069.0;696.0;2068.0;348.0;1968.0;448.0;448.0;1091.0;1225.0;843.0;348.0;348.0 2 39.0224:[c]([C])[c];51.0228:[C]([C])[c][c];79.021:[c]1[c]n[c][c]n1;92.0499:[c]([C])n[c][c][C][C];93.0543:c1([C])[c]n[c][c]n1;94.0655:[c]([C])n[c][c][C][C];95.0496:c1([C])[c]n[c][c]n1;95.0684:c1([C])[c]n[c][c]n1;105.0448:[c]1[c]nc([c]n1)[C][C];110.0603:[c]([C])n[c][c]C([C])=O;119.0622:c1([C])[c]nc([c]n1)[C][C];121.0473:[c]1[c]nc([c]n1)C([C])=O;122.0512:[c]1[c]nc([c]n1)C([C])=O 136.063662876 CNP0296549 C7H8N2O 39.0224:[C3H4-H]+;51.0228:[C4H4-H]+;79.021:[C4H2N2]+H+;92.0499:[C6H7N-H]+;93.0543:[C5H5N2]+;94.0655:[C6H7N]+H+;95.0496:[C5H5N2+H]+H+;95.0684:[C5H5N2+H]+H+;105.0448:[C6H5N2]+;110.0603:[C6H7NO]+H+;119.0622:[C7H8N2-H]+;121.0473:[C6H5N2O]+;122.0512:[C6H5N2O]+H+ UHFFFAOYSA LPQFLJXNMCVMCO 154.58675044251555 39.0224_7.2;51.0228_9.6;79.021_12.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;110.0603_44.7;119.0622_9.5;121.0473_61.8;122.0512_5.4 13 21 132 132_CNP0296549 0.5226979660619023 0.2827897503645354 InChI=1S/C7H8N2O/c1-6(2)7(10)9-4-3-8-5-9/h3-5H,1H2,2H3 1674.0;1248.0;1091.0;2068.0;1968.0;1968.0;1969.0;1969.0;1091.0;1225.0;843.0;348.0;348.0 2 44.0132:[n][C]=O;51.0228:C(=[C])([C])[C];79.021:[c]1[c]n[c]n1[C];92.0499:C(=[C])([C])[C]n([c])[c];93.0543:C(=[C])([C])[C]n([c])[c];94.0655:C(=[C])([C])[C]n([c])[c];95.0496:C(=[C])([C])[C]n[c][n];95.0684:C(=[C])([C])[C]n[c][n];105.0448:[c]1[c]n[c]n1[C][C]=[C];110.0603:C(=[C])([C])C(n([c])[c])=O;119.0622:[c]1[c]n[c]n1[C]C(=[C])[C];121.0473:[c]1[c]n[c]n1C([C]=[C])=O;122.0512:[c]1[c]n[c]n1C([C]=[C])=O 136.063662876 CNP0302213 C7H8N2O 44.0132:[CNO+H]+H+;51.0228:[C4H5-2H]+;79.021:[C4H3N2]+;92.0499:[C6H7N-H]+;93.0543:[C6H7N]+;94.0655:[C6H7N]+H+;95.0496:[C5H6N2]+H+;95.0684:[C5H6N2]+H+;105.0448:[C6H5N2]+;110.0603:[C6H7NO]+H+;119.0622:[C7H8N2-H]+;121.0473:[C6H5N2O]+;122.0512:[C6H5N2O]+H+ UHFFFAOYSA OMRBLVYISVXTDL 140.9579398366375 44.0132_8.1;51.0228_9.6;79.021_12.9;92.0499_131.4;93.0543_10.6;94.0655_157.7;95.0496_14.5;95.0684_7.1;105.0448_27.6;110.0603_44.7;119.0622_9.5;121.0473_61.8;122.0512_5.4 13 21 132 132_CNP0302213 0.5052716799600627 1.0 InChI=1S/C24H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)29-21-22(25)24(27)28/h5-6,9-10,22,25H,2-4,7-8,11-21H2,1H3,(H,27,28) 348.0;796.0;908.0;348.0;696.0;708.0;696.0;348.0;896.0;696.0;896.0;696.0;708.0;696.0;796.0;796.0;612.0;908.0;896.0;808.0;908.0 2 57.0702:[C]([C])[C][C];79.0536:[C](=[C])[C][C][C]=[C];81.0699:[C](=[C])[C][C][C]=[C];85.0654:[C]([C])[C][C][C]=O;95.0856:[C]([C])=[C][C][C][C]=[C];97.1007:[C]([C])[C][C][C]=[C][C];101.0607:[C]([C])[C]C(=O)O[C];106.0739:[C]([C])[C]=[C][C][C][C]=[C];109.1019:[C]([C])[C]=[C][C][C][C]=[C];113.0589:[C]([C])[C][C]C(=O)O[C];121.1023:[C]([C])[C][C]=[C][C][C][C]=[C];125.1337:[C]([C])[C][C][C]=[C][C][C][C];197.0786:[C]([C])[C][C][C][C]C(=O)O[C][C]C(=O)[O];211.1436:[C]([C])[C][C][C][C][C][C][C]C(=O)O[C][C][O];221.1804:[C]([C])[C]=[C][C][C][C][C][C][C][C][C][C][C][C]=O;225.1084:[C]([C])[C][C][C][C][C][C]C(=O)O[C][C]C(=O)[O];239.1249:[C]([C])[C][C][C][C][C][C][C]C(=O)O[C][C]C(=O)[O];313.2044:[C]([C])=[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C](C(=O)[O])[O];333.2471:[C]([C])[C]=[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][O];335.2512:[C]([C])[C]=[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C][O];347.295:[C]([C])[C][C][C]=[C][C][C][C]=[C][C][C][C][C][C][C][C][C][C][C]C(=O)O[C][C] 410.303224444 CNP0256790 C24H42O5 57.0702:[C4H9]+;79.0536:[C6H8-H]+;81.0699:[C6H8]+H+;85.0654:[C5H8O]+H+;95.0856:[C7H10]+H+;97.1007:[C7H13]+;101.0607:[C5H8O2]+H+;106.0739:[C8H12-2H]+;109.1019:[C8H12]+H+;113.0589:[C6H10O2-H]+;121.1023:[C9H14-H]+;125.1337:[C9H16]+H+;197.0786:[C10H15O4-2H]+;211.1436:[C12H21O3-2H]+;221.1804:[C15H26O-H]+;225.1084:[C12H19O4-2H]+;239.1249:[C13H21O4-2H]+;313.2044:[C17H29O5]+;333.2471:[C21H35O3-2H]+;335.2512:[C21H35O3]+;347.295:[C23H38O2]+H+ UHFFFAOYSA OELDKSOVLPNCTH 480.8761933128823 57.0702_174.8;79.0536_164.8;81.0699_209.8;85.0654_184.8;95.0856_599.4;97.1007_239.8;101.0607_234.8;106.0739_199.8;109.1019_439.6;113.0589_189.8;121.1023_234.8;125.1337_204.8;197.0786_499.5;211.1436_169.8;221.1804_164.8;225.1084_249.8;239.1249_254.7;313.2044_599.4;333.2471_274.7;335.2512_259.7;347.295_249.8 21 55 645 645_CNP0256790 1.0 0.9320361020975176 InChI=1S/C24H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24(27-3)20-18-22(28-29-24)21-23(25)26-2/h4-5,18,20,22H,6-17,19,21H2,1-3H3 448.0;808.0;708.0;348.0;796.0;1056.0;1256.0;796.0;348.0;842.0;796.0;1256.0;1256.0;1080.0;796.0;708.0;348.0;708.0;796.0;1256.0;708.0 2 57.0702:[C]([C])=[C][C];81.0699:[C](=[C])[C][C][C][C];85.0654:[C]([C])[C][C]O[C];95.0477:[C]([C])[C]([C]=[C])O[C];95.0856:[C](=[C])[C][C][C][C][C];97.1007:[C]([C])=[C][C][C][C][C];101.0607:[C]([C])[C][C](O[C])[O];106.0739:[C]([C])[C](O[C])O[O];109.0667:[C]([C])[C][C]([C]=[C])O[C];109.1019:[C](=[C])[C][C][C][C][C][C];113.0589:[C]=[C][C][C]C(=O)O[C];125.1337:[C]([C])=[C][C][C][C][C][C][C];197.0786:[C]([C])[C]C1([C]=[C][C]([C][C]=O)OO1)O[C];211.1436:[C]([C])[C][C][C][C][C]C1([C]=[C][C]OO1)O[C];221.1804:[C]([C])[C][C][C][C][C][C][C][C][C][C]([C]=[C])O[C];225.1084:[C]([C])[C][C][C]C1([C]=[C][C]([C][C]=O)OO1)O[C];227.0891:[C]([C])[C][C]C1([C]=[C][C]([C]C(=O)[O])OO1)O[C];239.1249:[C]([C])[C][C][C][C]C1([C]=[C][C]([C][C]=O)OO1)O[C];313.2044:[C]([C])[C][C][C][C][C][C][C]C1([C]=[C][C]([C]C(=O)O[C])OO1)O[C];335.2512:[C](=[C])[C][C][C][C][C][C][C][C][C][C][C][C][C]C1([C]=[C][C]([C])OO1)O[C];347.295:[C]([C])=[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]([C]=[C][C][C][C]=O)O[C] 410.303224444 CNP0435147 C24H42O5 57.0702:[C4H7+H]+H+;81.0699:[C6H10-H]+;85.0654:[C5H9O]+;95.0477:[C6H9O-2H]+;95.0856:[C7H12-H]+;97.1007:[C7H13]+;101.0607:[C5H9O2]+;106.0739:[C4H7O3+2H]+H+;109.0667:[C7H11O-2H]+;109.1019:[C8H14-H]+;113.0589:[C6H8O2]+H+;125.1337:[C9H17]+;197.0786:[C10H13O4]+;211.1436:[C12H20O3-H]+;221.1804:[C15H27O-2H]+;225.1084:[C12H17O4]+;227.0891:[C11H16O5-H]+;239.1249:[C13H19O4]+;313.2044:[C17H29O5]+;335.2512:[C21H36O3-H]+;347.295:[C23H39O2]+ UHFFFAOYSA VWCFIIQGQOPFRB 448.1939728068312 57.0702_174.8;81.0699_209.8;85.0654_184.8;95.0477_259.7;95.0856_599.4;97.1007_239.8;101.0607_234.8;106.0739_199.8;109.0667_169.8;109.1019_439.6;113.0589_189.8;125.1337_204.8;197.0786_499.5;211.1436_169.8;221.1804_164.8;225.1084_249.8;227.0891_324.7;239.1249_254.7;313.2044_599.4;335.2512_259.7;347.295_249.8 21 55 645 645_CNP0435147 0.9558895316461818 0.8041976210550257 InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/p+1 653.0;1492.0;1392.0;1713.0;753.0;1408.0;1392.0;1213.0;1592.0;1056.0;1056.0;1056.0;2020.0;1044.0;1256.0;1144.0;1056.0;796.0;1144.0;1592.0 2 57.0702:[C]([C])([C])[C];79.0536:[C][C]=[C][C]([C])[C];81.0699:[C][C]=[C][C]([C])[C];85.0654:[C]([C])([C][C][O])[C];95.0477:[C]1[C][C]([C][C][C]1)[O];95.0856:[C][C]=C([C])[C]([C])[C];97.1007:[C][C]=C([C])[C]([C])[C];106.0739:[C]1[C][C][C]C(=[C])[C]1[C];109.0667:[C]1[C][C]([C]C(=[C])[C]1)[O];109.1019:[C]1[C][C][C]C(=[C])[C]1[C];119.0857:[c]1[c]c(c([C])[c][c]1)[C][C];121.1023:[C][C]=C1[C][C][C][C][C]1[C];163.1117:[C]1[C]=C2[C][C]([C][C]C2([C])[C][C]1)[O];211.1436:[C]1[C]=[C]C([C])([C])[C]2[C]c3c([C])[c][c][c]c3[C]12;221.1804:[c]1[c]c(c([C])c([C])[c]1)[C]([C])[C]([C]([C])[O])[N+][C];313.2044:[c]1[c]c(c([C])c2[C][C]([C]c12)C3([C])[C][C][C]([C][C]3)[O])[C]([C])[C][C][O];331.2151:[C]1[C]=C2[C][C][C][C]C2([C])[C]3[C]c4c([C])c([c][c]c4[C]13)[C]([C])[C][C]([C])[O];333.2471:[C]1[C]=C([C])[C]([C])[C]2[C]c3c([C])c([c][c]c3[C]12)[C]([C])[C]4[C][C][C]([C])[C][N+]4;335.2512:[C]1[C]=[C]C([C])([C])[C]2[C]c3c([C])c([c][c]c3[C]12)[C]([C])[C]4[C][C][C]([C])[C][N+]4;347.295:[C]1[C][C]([C]C(=[C])C1([C])[C][C][c]c([C])[c][C]([C])[C]2[C]([C][C]([C])[C][N+]2)[O])[O] 410.30535594009 CNP0066757 C27H40NO2+ 57.0702:[C4H8]+H+;79.0536:[C6H8-H]+;81.0699:[C6H8]+H+;85.0654:[C5H10O-H]+;95.0477:[C6H8O-H]+;95.0856:[C7H10]+H+;97.1007:[C7H10+2H]+H+;106.0739:[C8H10]+;109.0667:[C7H9O]+;109.1019:[C8H10+2H]+H+;119.0857:[C9H9+H]+H+;121.1023:[C9H12]+H+;163.1117:[C11H16O-H]+;211.1436:[C16H17+H]+H+;221.1804:[C14H20NO+2H]+H+;313.2044:[C21H27O2+H]+H+;331.2151:[C24H29O-2H]+;333.2471:[C24H31N]+;335.2512:[C24H32N]+H+;347.295:[C22H35NO2+H]+H+ UHFFFAOYSA MALFODICFSIXPO 386.7194906842166 57.0702_174.8;79.0536_164.8;81.0699_209.8;85.0654_184.8;95.0477_259.7;95.0856_599.4;97.1007_239.8;106.0739_199.8;109.0667_169.8;109.1019_439.6;119.0857_209.8;121.1023_234.8;163.1117_254.7;211.1436_169.8;221.1804_164.8;313.2044_599.4;331.2151_999.0;333.2471_274.7;335.2512_259.7;347.295_249.8 20 55 645 645_CNP0066757 0.8779214685221439 0.7975180716834712 InChI=1S/C24H42O5/c1-13(4-3-5-21(28)29)16-6-7-17-22(16)20(27)12-18-23(17)19(26)11-14-10-15(25)8-9-24(14,18)2/h13-23,25-29H,3-12H2,1-2H3 696.0;1244.0;1392.0;1244.0;1044.0;1256.0;1044.0;796.0;796.0;348.0;1256.0;1244.0;808.0;1044.0;1244.0;1244.0;1144.0;1156.0;1044.0 2 57.0702:[C]([C])[C][C];81.0699:[C][C][C][C]([C])[C];85.0654:[C]([C][C]([C])[O])[C];95.0477:[C]1[C][C][C]([C]1)[C][O];95.0856:[C]1[C][C]([C][C])[C][C]1;97.1007:[C]([C])[C]([C])[C][C][C];101.0607:[C]([C][C][C]([O])[O])[C];106.0739:[C]1[C][C][C][C]([C])[C]1[C];109.0667:[C]1[C][C][C]([C]1)[C]([C])[O];109.1019:[C]1[C][C]([C]([C])[C])[C][C]1;113.0589:[C]([C][C][C]([O])[O])[C][C];121.1023:[C]([C])[C]([C])[C]1[C][C][C][C]1;125.1337:[C]([C])[C]([C])[C]1[C][C][C][C]1;163.1117:[C]1[C][C][C][C]2[C][C]([C][C]C12[C])[O];211.1436:[C]1[C][C]([C][C]2[C][C]([C][C]([C][C][O])[C]12)[O])[O];331.2151:[C]([C][C][C]([O])[O])[C]([C])[C]1[C][C][C]2[C]1[C]([C][C]3[C]2[C][C][C]([C])[C]3[C])[O];333.2471:[C]([C])[C][C]1[C][C][C]2[C]1[C]([C][C]3[C]2[C]([C][C]4[C][C]([C][C]C43[C])[O])[O])[O];335.2512:[C]1[C][C]([C]([C])[C])[C]2[C]1[C]3[C]([C][C]2[O])C4([C])[C][C][C]([C][C]4[C][C]3[O])[O];347.295:[C]([C][C])[C]([C])[C]1[C][C][C]2[C]1[C]([C][C]3[C]2[C]([C][C]4[C][C][C][C]C43[C])[O])[O] 410.303224444 CNP0196499 C24H42O5 57.0702:[C4H8]+H+;81.0699:[C6H11-2H]+;85.0654:[C5H9O]+;95.0477:[C6H9O-2H]+;95.0856:[C7H11]+;97.1007:[C7H13]+;101.0607:[C5H10O2-H]+;106.0739:[C8H12-2H]+;109.0667:[C7H11O-2H]+;109.1019:[C8H13]+;113.0589:[C6H11O2-2H]+;121.1023:[C9H15-2H]+;125.1337:[C9H15+H]+H+;163.1117:[C11H16O-H]+;211.1436:[C12H19O3]+;331.2151:[C21H33O3-2H]+;333.2471:[C21H34O3-H]+;335.2512:[C21H35O3]+;347.295:[C23H37O2+H]+H+ UHFFFAOYSA USCOGWNSMMJTRS 383.50745440937806 57.0702_174.8;81.0699_209.8;85.0654_184.8;95.0477_259.7;95.0856_599.4;97.1007_239.8;101.0607_234.8;106.0739_199.8;109.0667_169.8;109.1019_439.6;113.0589_189.8;121.1023_234.8;125.1337_204.8;163.1117_254.7;211.1436_169.8;331.2151_999.0;333.2471_274.7;335.2512_259.7;347.295_249.8 19 55 645 645_CNP0196499 0.8695697605453809 0.7616951341324457 InChI=1S/C27H39NO2/c1-22(2)28(20-24-11-13-25(29-5)14-12-24)17-15-27(16-18-30-26(3,4)21-27)19-23-9-7-6-8-10-23/h6-14,22H,15-21H2,1-5H3/p+1 708.0;448.0;1729.0;1113.0;796.0;908.0;1268.0;1068.0;1244.0;1168.0;448.0;1324.0;1144.0;1156.0;1144.0 2 57.0702:[C]([C])([C])[C];79.0536:[c]1[c][c][c][c][c]1;81.0699:[c][c]c([c][c])[C];85.0654:C([C])([C])([C])O[C];95.0477:[c]1[c][c][c][c]c1[O];106.0739:[c]1[c][c][c]c([c]1)[C][C];109.0667:[c]1[c][c][c][c]c1O[C];119.0857:[c]1[c][c][c]c([c]1)[C][C][C];163.1117:[c]1[c][c][c]c([c]1)[C][C]([C])[C][C][O];221.1804:[c]1[c]c([c][c]c1O[C])[C][N+]([C][C][C])[C]([C])[C];313.2044:[c]1[c][c][c]c([c]1)[C][C]([C][C][N+][C]c2[c][c]c([c][c]2)O[C])[C][C][O];331.2151:[c]1[c][c][c]c([c]1)[C][C]([C][C][N+]([C]c2[c][c][c][c][c]2)[C]([C])[C])[C][C]([C])[C];333.2471:[c]1[c][c][c]c([c]1)[C][C]([C][C][N+]([C]c2[c][c][c][c][c]2)[C]([C])[C])[C][C]([C])[C];335.2512:[c]1[c][c][c]c([c]1)[C][C]([C][C][N+]([C]c2[c][c][c][c][c]2)[C]([C])[C])[C][C]([C])[C];347.295:[c]1[c]c([c][c]c1O[C])[C][N+]([C][C]C2([C][C]OC([C])([C])[C]2)[C][c])[C]([C])[C] 410.30535594009 CNP0034558 C27H40NO2+ 57.0702:[C4H8]+H+;79.0536:[C6H5+H]+H+;81.0699:[C6H6+2H]+H+;85.0654:[C5H10O-H]+;95.0477:[C6H4O+2H]+H+;106.0739:[C8H7+2H]+H+;109.0667:[C7H7O+H]+H+;119.0857:[C9H9+H]+H+;163.1117:[C11H13O+H]+H+;221.1804:[C14H21NO+H]+H+;313.2044:[C20H25NO2+H]+H+;331.2151:[C24H31N-2H]+;333.2471:[C24H31N]+;335.2512:[C24H31N+H]+H+;347.295:[C22H35NO2+H]+H+ UHFFFAOYSA ORDANFJUNVLVQI 366.2810565665558 57.0702_174.8;79.0536_164.8;81.0699_209.8;85.0654_184.8;95.0477_259.7;106.0739_199.8;109.0667_169.8;119.0857_209.8;163.1117_254.7;221.1804_164.8;313.2044_599.4;331.2151_999.0;333.2471_274.7;335.2512_259.7;347.295_249.8 15 55 645 645_CNP0034558 0.8561540927960987 0.7313125747061705 InChI=1S/C24H42O5/c1-5-6-11-15-24(4,28)16-14-20-19(21(25)17-22(20)26)12-9-7-8-10-13-23(27)29-18(2)3/h7,9,14,16,18-22,25-26,28H,5-6,8,10-13,15,17H2,1-4H3 348.0;1244.0;972.0;796.0;908.0;696.0;808.0;908.0;708.0;348.0;820.0;720.0;808.0;1072.0;708.0;908.0;808.0;696.0;1044.0;808.0 2 57.0702:[C]([C])[C][C];79.0536:[C]([C]=[C][C][C])[C];81.0699:[C]([C]=[C][C])[C][C];85.0654:[C](=[C])C([C])([C])[O];95.0477:[C]([C]=[C])[C][C][C]=O;95.0856:[C]([C])[C][C][C][C][C];97.1007:[C]([C])[C][C][C][C][C];101.0607:[C]([C])([C])OC([C])=O;109.0667:[C]([C]=[C][C])[C][C][C]=O;109.1019:[C]([C])[C][C][C][C]([C])[C];113.0589:[C]([C]=[C])[C][C]C(=O)[O];121.1023:[C]([C])[C][C][C][C]([C])[C]=[C];125.1337:[C]([C])[C][C][C][C]([C])[C]=[C];211.1436:[C](=[C])[C][C]1[C]([C]=[C][C]([C])[O])[C]([C][C]1[O])[O];221.1804:[C]([C])[C][C][C]C([C])([C]=[C][C][C][C][C]=[C][C])[O];225.1084:[C]([C]=[C][C][C]1[C][C]([C][C]1[O])[O])[C][C]C(=O)[O];239.1249:[C]([C]=[C][C][C]1[C]([C])[C]([C][C]1[O])[O])[C][C]C(=O)[O];313.2044:[C]([C]=[C][C][C]1[C]([C]=[C]C([C])([C])[O])[C]([C][C]1[O])[O])[C][C]C(=O)[O];333.2471:[C]([C])[C][C][C]C([C])([C]=[C][C]1[C]([C][C]=[C][C][C][C][C]=O)[C][C][C]1[O])[O];335.2512:[C]([C])[C][C][C]C([C])([C]=[C][C]1[C]([C][C]=[C][C][C][C][C]=O)[C][C][C]1[O])[O] 410.303224444 CNP0387517 C24H42O5 57.0702:[C4H9]+;79.0536:[C6H9-2H]+;81.0699:[C6H10-H]+;85.0654:[C5H8O]+H+;95.0477:[C6H8O-H]+;95.0856:[C7H13-2H]+;97.1007:[C7H13]+;101.0607:[C5H9O2]+;109.0667:[C7H10O-H]+;109.1019:[C8H14-H]+;113.0589:[C6H8O2]+H+;121.1023:[C9H15-2H]+;125.1337:[C9H15+H]+H+;211.1436:[C12H18O3]+H+;221.1804:[C15H25O]+;225.1084:[C12H18O4-H]+;239.1249:[C13H19O4]+;313.2044:[C17H26O5+2H]+H+;333.2471:[C21H34O3-H]+;335.2512:[C21H34O3]+H+ UHFFFAOYSA DMLOOJUPVUOLJU 351.67080704654614 57.0702_174.8;79.0536_164.8;81.0699_209.8;85.0654_184.8;95.0477_259.7;95.0856_599.4;97.1007_239.8;101.0607_234.8;109.0667_169.8;109.1019_439.6;113.0589_189.8;121.1023_234.8;125.1337_204.8;211.1436_169.8;221.1804_164.8;225.1084_249.8;239.1249_254.7;313.2044_599.4;333.2471_274.7;335.2512_259.7 20 55 645 645_CNP0387517 0.8310211219566881 0.649295556408783 InChI=1S/C24H42O5/c1-16-8-15-24(27)21(3,4)11-7-12-23(24,6)18(16)9-13-22(5)14-10-19(28-29-22)17(2)20(25)26/h16-19,27H,7-15H2,1-6H3,(H,25,26) 696.0;1244.0;1244.0;1144.0;842.0;1168.0;1244.0;1044.0;696.0;1144.0;708.0;796.0;1156.0;1256.0;1244.0;796.0;1244.0 2 57.0702:[C]([C])([C])[C];81.0699:[C][C][C]([C])[C][C];85.0654:[C]([C])C([C])([C])[O];95.0477:[C][C][C][C]([C])[C]=O;95.0856:[C][C][C][C]([C])[C][C];97.1007:[C][C][C][C]([C])[C][C];101.0607:[C]1[C][C]OO[C]1[C];113.0589:[C]1[C][C]OOC1([C])[C];121.1023:[C]1[C][C][C]([C])[C]C1([C])[C];125.1337:[C]1[C][C][C]([C])[C]C1([C])[C];197.0786:[C]([C][C])C1([C])[C][C][C]([C]C(=O)[O])OO1;221.1804:[C]1[C][C]C2([C])[C]([C][C])[C][C][C]C2(C1([C])[C])[O];225.1084:[C]([C][C][C])C1([C])[C][C][C]([C]([C])C(=O)[O])OO1;239.1249:[C]([C][C][C][C])C1([C])[C][C][C]([C]([C])C(=O)[O])OO1;313.2044:[C]([C][C]1[C][C][C][C]([C]1[C])[O])C2([C])[C][C][C]([C]([C])C(=O)[O])OO2;335.2512:[C]([C][C]1[C]([C])[C][C]C(C([C])([C])[C])([C]1[C])[O])C2([C])[C][C][C]([C][C])OO2;347.295:[C]1[C][C]C2([C])[C]([C][C]C3([C])[C][C][C]([C][C])OO3)[C]([C])[C][C][C]2C1([C])[C] 410.303224444 CNP0432623 C24H42O5 57.0702:[C4H8]+H+;81.0699:[C6H11-2H]+;85.0654:[C5H9O]+;95.0477:[C6H8O-H]+;95.0856:[C7H13-2H]+;97.1007:[C7H13]+;101.0607:[C5H8O2]+H+;113.0589:[C6H10O2-H]+;121.1023:[C9H14-H]+;125.1337:[C9H14+2H]+H+;197.0786:[C10H15O4-2H]+;221.1804:[C15H26O-H]+;225.1084:[C12H19O4-2H]+;239.1249:[C13H21O4-2H]+;313.2044:[C17H27O5+H]+H+;335.2512:[C21H36O3-H]+;347.295:[C23H38O2]+H+ UHFFFAOYSA PBSILNSNUMTUJG 312.2307755008254 57.0702_174.8;81.0699_209.8;85.0654_184.8;95.0477_259.7;95.0856_599.4;97.1007_239.8;101.0607_234.8;113.0589_189.8;121.1023_234.8;125.1337_204.8;197.0786_499.5;221.1804_164.8;225.1084_249.8;239.1249_254.7;313.2044_599.4;335.2512_259.7;347.295_249.8 17 55 645 645_CNP0432623 0.7770513948668443 0.6298501912828977 InChI=1S/C24H42O5/c1-16-8-9-19-21(3,4)11-7-12-24(19,27)23(16,6)15-14-22(5)13-10-18(28-29-22)17(2)20(25)26/h16-19,27H,7-15H2,1-6H3,(H,25,26) 696.0;1244.0;1044.0;1244.0;842.0;1168.0;1244.0;1044.0;696.0;1144.0;1256.0;708.0;1244.0;1056.0;796.0;1156.0;1256.0;1056.0;796.0 2 57.0702:[C]([C])([C])[C];81.0699:[C]([C])([C])[C]([C])[C];85.0654:[C]([C])C([C])([C])[O];95.0477:[C][C][C][C]([C])[C]=O;95.0856:[C][C][C]([C])[C]([C])[C];97.1007:[C][C][C]([C])[C]([C])[C];101.0607:[C]1[C][C]OO[C]1[C];106.0739:[C]1[C][C][C][C]C1([C])[C];109.0667:[C]1[C][C][C]([C][C]1[C])[O];109.1019:[C]1[C][C][C][C]C1([C])[C];113.0589:[C]1[C][C]OOC1([C])[C];121.1023:[C]1[C][C][C][C]([C])C1([C])[C];125.1337:[C]1[C][C][C][C]([C])C1([C])[C];211.1436:[C]1[C][C]([C]([C])[C]=O)OOC1([C])[C][C][C][C];221.1804:[C]1[C][C]C([C])([C][C])C2([C][C][C]C([C])([C])[C]12)[O];239.1249:[C]1[C][C]([C]([C])C(=O)[O])OOC1([C])[C][C][C]([C])[C];313.2044:[C]1[C][C]([C]([C])C(=O)[O])OOC1([C])[C][C]C([C])([C]([C])[C])[C]([C])[O];335.2512:[C]1[C][C]([C])C([C])([C][C]C2([C])[C][C][C]([C][C])OO2)[C]([C]1C([C])([C])[C])[O];347.295:[C]1[C][C]([C])C([C])([C][C]C2([C])[C][C][C]([C][C])OO2)[C]3[C][C][C]C([C])([C])[C]13 410.303224444 CNP0331286 C24H42O5 57.0702:[C4H8]+H+;81.0699:[C6H11-2H]+;85.0654:[C5H9O]+;95.0477:[C6H8O-H]+;95.0856:[C7H13-2H]+;97.1007:[C7H13]+;101.0607:[C5H8O2]+H+;106.0739:[C8H12-2H]+;109.0667:[C7H11O-2H]+;109.1019:[C8H12]+H+;113.0589:[C6H10O2-H]+;121.1023:[C9H14-H]+;125.1337:[C9H14+2H]+H+;211.1436:[C12H18O3]+H+;221.1804:[C15H26O-H]+;239.1249:[C13H21O4-2H]+;313.2044:[C17H29O5]+;335.2512:[C21H36O3-H]+;347.295:[C23H38O2]+H+ UHFFFAOYSA ZPRYIMYYBFJXAV 302.8799623415106 57.0702_174.8;81.0699_209.8;85.0654_184.8;95.0477_259.7;95.0856_599.4;97.1007_239.8;101.0607_234.8;106.0739_199.8;109.0667_169.8;109.1019_439.6;113.0589_189.8;121.1023_234.8;125.1337_204.8;211.1436_169.8;221.1804_164.8;239.1249_254.7;313.2044_599.4;335.2512_259.7;347.295_249.8 19 55 645 645_CNP0331286 0.7648556395103813 0.6237361973331202 InChI=1S/C24H42O5/c1-16-9-13-24(27)19(8-7-11-21(24,3)4)23(16,6)15-14-22(5)12-10-18(28-29-22)17(2)20(25)26/h16-19,27H,7-15H2,1-6H3,(H,25,26) 696.0;1244.0;1144.0;1244.0;842.0;1168.0;1244.0;1044.0;696.0;1144.0;1256.0;708.0;1244.0;1056.0;796.0;1156.0;1256.0;1056.0;796.0 2 57.0702:[C]([C])([C])[C];81.0699:[C][C][C]([C])[C][C];85.0654:[C]([C])C([C])([C])[O];95.0477:[C][C][C][C]([C])[C]=O;95.0856:[C][C][C]([C])[C]([C])[C];97.1007:[C][C][C]([C])[C]([C])[C];101.0607:[C]1[C][C]OO[C]1[C];106.0739:[C]1[C][C]C([C])([C])[C][C]1;109.0667:[C]1[C][C][C]([C])[C]([C]1)[O];109.1019:[C]1[C][C]C([C])([C])[C][C]1;113.0589:[C]1[C][C]OOC1([C])[C];121.1023:[C]1[C][C]C([C])([C])[C]([C])[C]1;125.1337:[C]1[C][C]C([C])([C])[C]([C])[C]1;211.1436:[C]1[C][C]([C]([C])[C]=O)OOC1([C])[C][C][C][C];221.1804:[C]1[C][C]C([C])([C])C2([C][C][C]C([C])([C][C])[C]12)[O];239.1249:[C]1[C][C]([C]([C])C(=O)[O])OOC1([C])[C][C][C]([C])[C];313.2044:[C]1[C][C]([C]([C])C(=O)[O])OOC1([C])[C][C]C2([C])[C][C][C][C]([C]2)[O];335.2512:[C]1[C][C]([C][C])OOC1([C])[C][C]C2([C])[C]([C])[C][C]C([C]2[C])([C]([C])[C])[O];347.295:[C]1[C][C]C([C])([C])[C]2[C][C][C]([C])C([C])([C][C]C3([C])[C][C][C]([C][C])OO3)[C]12 410.303224444 CNP0018533 C24H42O5 57.0702:[C4H8]+H+;81.0699:[C6H11-2H]+;85.0654:[C5H9O]+;95.0477:[C6H8O-H]+;95.0856:[C7H13-2H]+;97.1007:[C7H13]+;101.0607:[C5H8O2]+H+;106.0739:[C8H12-2H]+;109.0667:[C7H11O-2H]+;109.1019:[C8H12]+H+;113.0589:[C6H10O2-H]+;121.1023:[C9H14-H]+;125.1337:[C9H14+2H]+H+;211.1436:[C12H18O3]+H+;221.1804:[C15H26O-H]+;239.1249:[C13H21O4-2H]+;313.2044:[C17H27O5+H]+H+;335.2512:[C21H36O3-H]+;347.295:[C23H38O2]+H+ UHFFFAOYSA ZJBWULRPJTYBPM 299.9398882050036 57.0702_174.8;81.0699_209.8;85.0654_184.8;95.0477_259.7;95.0856_599.4;97.1007_239.8;101.0607_234.8;106.0739_199.8;109.0667_169.8;109.1019_439.6;113.0589_189.8;121.1023_234.8;125.1337_204.8;211.1436_169.8;221.1804_164.8;239.1249_254.7;313.2044_599.4;335.2512_259.7;347.295_249.8 19 55 645 645_CNP0018533 0.7610106868733876 0.614271624332731 InChI=1S/C24H42O5/c1-16-8-9-19-21(3,4)11-7-12-23(19,6)24(16,27)15-14-22(5)13-10-18(28-29-22)17(2)20(25)26/h16-19,27H,7-15H2,1-6H3,(H,25,26) 696.0;1156.0;1044.0;1256.0;842.0;1168.0;1492.0;1044.0;696.0;1144.0;708.0;1044.0;796.0;1244.0;696.0;1144.0;796.0 2 57.0702:[C]([C])([C])[C];81.0699:[C]([C])[C]([C])[C][C];85.0654:[C]([C])C([C])([C])[O];95.0477:[C][C][C][C]([C])[C]=O;95.0856:[C]([C][C][C])[C][C][C];97.1007:[C]([C])C([C])([C])[C][C];101.0607:[C]1[C][C]OO[C]1[C];109.1019:[C]1[C][C][C]([C])[C][C]1[C];113.0589:[C]1[C][C]OOC1([C])[C];121.1023:[C]1[C][C][C]([C])[C]([C])[C]1[C];125.1337:[C]1[C][C][C]([C])[C]C1([C])[C];211.1436:[C]1[C][C]([C][C])OOC1([C])[C][C][C]([C][C])[O];221.1804:[C]1[C][C]C([C][C])(C2([C])[C][C][C]C([C])([C])[C]12)[O];239.1249:[C]1[C][C]([C]([C])[C]=O)OOC1([C])[C][C][C]([C][C])[O];313.2044:[C]1[C][C]([C]([C])C(=O)[O])OOC1([C])[C][C]C([C]([C])[C])([C]([C])[C])[O];335.2512:[C]1[C][C]([C])C([C][C]C2([C])[C][C][C]([C][C])OO2)([C]([C])[C]1C([C])([C])[C])[O];347.295:[C]1[C][C]([C])[C]([C][C]C2([C])[C][C][C]([C][C])OO2)C3([C])[C][C][C]C([C])([C])[C]13 410.303224444 CNP0328037 C24H42O5 57.0702:[C4H8]+H+;81.0699:[C6H11-2H]+;85.0654:[C5H9O]+;95.0477:[C6H8O-H]+;95.0856:[C7H12-H]+;97.1007:[C7H13]+;101.0607:[C5H8O2]+H+;109.1019:[C8H13]+;113.0589:[C6H10O2-H]+;121.1023:[C9H15-2H]+;125.1337:[C9H16]+H+;211.1436:[C12H20O3-H]+;221.1804:[C15H26O-H]+;239.1249:[C13H20O4-H]+;313.2044:[C17H29O5]+;335.2512:[C21H36O3-H]+;347.295:[C23H38O2]+H+ UHFFFAOYSA HFPXYDFQVINJBV 295.38860036924456 57.0702_174.8;81.0699_209.8;85.0654_184.8;95.0477_259.7;95.0856_599.4;97.1007_239.8;101.0607_234.8;109.1019_439.6;113.0589_189.8;121.1023_234.8;125.1337_204.8;211.1436_169.8;221.1804_164.8;239.1249_254.7;313.2044_599.4;335.2512_259.7;347.295_249.8 17 55 645 645_CNP0328037 0.7550479267519903 0.6092313624260316 InChI=1S/C24H42O5/c1-18(12-9-15-24(7)16-10-14-23(5,6)29-24)11-8-13-19(2)22(28-21(4)26)17-27-20(3)25/h18,22H,2,8-17H2,1,3-7H3 696.0;796.0;1256.0;1156.0;808.0;796.0;696.0;896.0;808.0;796.0;696.0;696.0;796.0;808.0;1244.0;796.0 2 57.0702:[C]([C])([C])[C];81.0699:[C]([C])[C]([C])[C][C];85.0654:[C]([C])C([C])([C])[O];95.0856:[C]([C][C][C]=[C])[C][C];97.1007:[C]([C][C][C]=[C])[C][C];101.0607:[C](=[C])[C]OC([C])=O;109.1019:[C]([C][C][C]=[C])[C]([C])[C];113.0589:C(=[C])([C])[C]OC([C])=O;125.1337:[C]([C][C][C]=[C])[C]([C])[C][C];197.0786:[C][C][C]C(=[C])[C]([C]O[C]=O)OC([C])=O;211.1436:[C]([C][C]C(=[C])[C]([C][O])OC([C])=O)[C]([C])[C];221.1804:[C]([C][C][C]=[C])[C]([C])[C][C][C][C]([C])O[C]([C])[C];225.1084:[C]([C][C]C(=[C])[C]([C]OC([C])=O)OC([C])=O)[C];239.1249:[C]([C][C]C(=[C])[C]([C]OC([C])=O)OC([C])=O)[C][C];313.2044:[C]([C][C]C(=[C])[C]([C]OC([C])=O)OC([C])=O)[C][C][C][C][C]([C])[O];335.2512:[C]([C][C]C(=[C])[C]([C])OC([C])=O)[C][C][C][C]C1([C])[C][C][C]C([C])([C])O1 410.303224444 CNP0136694 C24H42O5 57.0702:[C4H8]+H+;81.0699:[C6H11-2H]+;85.0654:[C5H10O-H]+;95.0856:[C7H12-H]+;97.1007:[C7H12]+H+;101.0607:[C5H6O2+2H]+H+;109.1019:[C8H14-H]+;113.0589:[C6H8O2]+H+;125.1337:[C9H16]+H+;197.0786:[C10H14O4-H]+;211.1436:[C12H20O3-H]+;221.1804:[C15H27O-2H]+;225.1084:[C12H18O4-H]+;239.1249:[C13H20O4-H]+;313.2044:[C17H27O5+H]+H+;335.2512:[C21H36O3-H]+ UHFFFAOYSA MWIVNGBJWOARQO 292.96485841025105 57.0702_174.8;81.0699_209.8;85.0654_184.8;95.0856_599.4;97.1007_239.8;101.0607_234.8;109.1019_439.6;113.0589_189.8;125.1337_204.8;197.0786_499.5;211.1436_169.8;221.1804_164.8;225.1084_249.8;239.1249_254.7;313.2044_599.4;335.2512_259.7 16 55 645 645_CNP0136694 0.7541225466828193 0.60762902058367 InChI=1S/C25H38N4O/c1-25(2)20(15-24(25)26-21-10-12-28(3)13-11-21)14-22-16-23(30-27-22)18-29(4)17-19-8-6-5-7-9-19/h5-9,16,20-21,24,26H,10-15,17-18H2,1-4H3 1058.0;448.0;305.0;753.0;958.0;653.0;753.0;653.0;1673.0;610.0;1324.0;1201.0;1530.0;1730.0;1530.0;1915.0;2152.0;1524.0;1201.0 2 57.0702:[C][C][C][C];79.0536:[c]1[c][c][c][c][c]1;81.0699:[C]1[C][C]C1([C])[C];85.0654:[C]([C][C][N])[N][C];95.0477:c1([C])[c]c([C])on1;95.0856:[C]1([C])[C][C]C1([C])[C];97.1007:[C]1([C])[C][C]C1([C])[C];101.0607:[c]([C]N([C])[C])o[n];106.0739:[c]1[c][c][c]c([c]1)[C][N];109.0667:[C]1[C][C]([C][C][N]1)[N][C];109.1019:[C]1([C][c])[C][C]C1([C])[C];119.0857:[C]1([C][c][c])[C][C]C1([C])[C];121.1023:[C]1([C][c][c])[C][C]C1([C])[C];163.1117:[C]1([C]c([c])[n])[C][C](C1([C])[C])[N][C];211.1436:[c]1[c][c][c]c([c]1)[C]N([C])[C][c][c][c][C][C][C];221.1804:[C]1[C][C]([C][C][N]1)[N][C]2[C][C]([C][c][n])C2([C])[C];225.1084:[c]1[c][c][c]c([c]1)[C][N][C]c2[c]c([C][C][C])no2;313.2044:[c]1[c][c][c]c([c]1)[C]N([C])[C]c2[c]c([C][C]3[C][C](C3([C])[C])[N])no2;347.295:[C]1[C][C]([C][C]N1[C])[N][C]2[C][C]([C]c3[c]c([C]N([C])[C][c])on3)C2([C])[C] 410.304561836 CNP0274683 C25H38N4O 57.0702:[C4H7+H]+H+;79.0536:[C6H5+H]+H+;81.0699:[C6H10-H]+;85.0654:[C4H9N2]+;95.0477:[C5H5NO]+;95.0856:[C7H12-H]+;97.1007:[C7H12]+H+;101.0607:[C4H7N2O+H]+H+;106.0739:[C7H7N]+H+;109.0667:[C6H11N2-2H]+;109.1019:[C8H12]+H+;119.0857:[C9H13-2H]+;121.1023:[C9H13]+;163.1117:[C10H15N2]+;211.1436:[C15H18N-H]+;221.1804:[C13H22N3]+H+;225.1084:[C14H15N2O-2H]+;313.2044:[C19H26N3O]+H+;347.295:[C20H33N4O+H]+H+ UHFFFAOYSA XITFHLMMWYFECE 292.19433036471025 57.0702_174.8;79.0536_164.8;81.0699_209.8;85.0654_184.8;95.0477_259.7;95.0856_599.4;97.1007_239.8;101.0607_234.8;106.0739_199.8;109.0667_169.8;109.1019_439.6;119.0857_209.8;121.1023_234.8;163.1117_254.7;211.1436_169.8;221.1804_164.8;225.1084_249.8;313.2044_599.4;347.295_249.8 19 55 645 645_CNP0274683 0.7562960478700266 0.5682496777132824 InChI=1S/C25H38N4O/c1-18(2)23-15-21(19(3)14-22(23)17-29(6)13-12-28(4)5)16-24-26-27-25(30-24)20-10-8-7-9-11-20/h7-11,14,18,21-23H,12-13,15-17H2,1-6H3 696.0;448.0;1001.0;1044.0;1044.0;710.0;2052.0;1201.0;1001.0;1948.0;1324.0;2052.0;1044.0;1201.0;1101.0;2252.0;1044.0;1661.0;796.0 2 57.0702:[C]([C])([C])[C];79.0536:[c]1[c][c][c][c][c]1;81.0699:C([C])(=[C])[C]([C])[C];85.0654:[C]([C][N][C])[N][C];95.0477:C([C])(=[C])[C][C][c]o;95.0856:[C]([C])([C])[C]([C])[C][C];97.1007:[C]([C])([C])[C]([C])[C][C];106.0739:C([C])(=[C])[C]([C])[C][c][n];109.0667:C([C])(=[C])[C]([C])[C][c]o;109.1019:[C]([C])([C])[C][C][C]=[C][C];121.1023:[C]([C])([C])[C][C]([C]=[C][C])[C];125.1337:[C]([C])([C])[C][C]([C]=[C][C])[C];163.1117:[C]([C])([C])[C][C][C]([C][c]o)C([C])=[C];197.0786:[c]1[c][c][c]c([c]1)-c2nnc([C][C][C]=[C])o2;221.1804:[C]([C])([C])[C]1[C][C]([C][c]o)C([C])=[C][C]1[C][N][C];225.1084:[c]1[c][c][c]c([c]1)-c2nnc([C][C]([C])C([C])=[C])o2;239.1249:[c]1[c][c][c]c([c]1)-c2nnc([C][C]C([C])=[C][C][C])o2;313.2044:[c]1[c][c][c]c([c]1)-c2nnc([C][C][C][C]([C]([C])[C])[C][C]N([C])[C])o2;347.295:[C]([C]N([C])[C])N([C])[C][C]1[C]=C([C])[C]([C][C]1[C]([C])[C])[C]c2nnc(-[c])o2 410.304561836 CNP0015474 C25H38N4O 57.0702:[C4H8]+H+;79.0536:[C6H5+H]+H+;81.0699:[C6H9]+;85.0654:[C4H10N2-H]+;95.0477:[C6H7O]+;95.0856:[C7H13-2H]+;97.1007:[C7H13]+;106.0739:[C7H9N-H]+;109.0667:[C7H9O]+;109.1019:[C8H13]+;121.1023:[C9H15-2H]+;125.1337:[C9H15+H]+H+;163.1117:[C11H17O-2H]+;197.0786:[C12H9N2O]+;221.1804:[C14H23NO]+;225.1084:[C14H14N2O-H]+;239.1249:[C15H15N2O]+;313.2044:[C19H26N3O]+H+;347.295:[C20H33N4O+H]+H+ UHFFFAOYSA NLJGHDRVMGNAPD 273.25774187003543 57.0702_174.8;79.0536_164.8;81.0699_209.8;85.0654_184.8;95.0477_259.7;95.0856_599.4;97.1007_239.8;106.0739_199.8;109.0667_169.8;109.1019_439.6;121.1023_234.8;125.1337_204.8;163.1117_254.7;197.0786_499.5;221.1804_164.8;225.1084_249.8;239.1249_254.7;313.2044_599.4;347.295_249.8 19 55 645 645_CNP0015474 0.7284467220328367 0.5457452094112576 InChI=1S/C25H38N4O/c1-17(2)23-14-21(19(4)13-22(23)16-26-11-12-29(5)6)15-24-27-28-25(30-24)20-9-7-18(3)8-10-20/h7-10,13,17,21-23,26H,11-12,14-16H2,1-6H3 696.0;896.0;796.0;1044.0;1044.0;753.0;2052.0;1201.0;1001.0;1948.0;2120.0;2052.0;1044.0;1201.0;1101.0;2252.0;1408.0;1704.0;796.0 2 57.0702:[C]([C])([C])[C];79.0536:[c]1[c][c][c][c][c]1;81.0699:C([C])(=[C])[C]([C])[C];85.0654:[C]([C][N][C])[N][C];95.0477:C([C])(=[C])[C][C][c]o;95.0856:[C]([C])([C])[C]([C])[C][C];97.1007:[C]([C])([C])[C]([C])[C][C];106.0739:C([C])(=[C])[C]([C])[C][c][n];109.0667:C([C])(=[C])[C]([C])[C][c]o;109.1019:[C]([C])([C])[C][C][C]=[C][C];121.1023:[C]([C])([C])[C][C]([C]=[C][C])[C];125.1337:[C]([C])([C])[C][C]([C]=[C][C])[C];163.1117:[C]([C])([C])[C][C][C]([C][c]o)C([C])=[C];197.0786:[c]1[c][c][c][c]c1-c2nnc([C][C][C][C])o2;221.1804:[C]([C])([C])[C]1[C][C]([C][c]o)C([C])=[C][C]1[C][N][C];225.1084:[c]1[c]c([C])[c][c]c1-c2nnc([C][C]C([C])=[C])o2;239.1249:[c]1[c]c([C])[c][c]c1-c2nnc([C][C]([C])C([C])=[C])o2;313.2044:[c]1[c]c([C])[c][c]c1-c2nnc([C][C][C][C]([C]([C])[C])[C][C][N][C])o2;347.295:[c]([c][c][C])[c]-c1nnc([C][C][C][C]([C]([C])[C])[C][C][N][C][C]N([C])[C])o1 410.304561836 CNP0015484 C25H38N4O 57.0702:[C4H8]+H+;79.0536:[C6H4+2H]+H+;81.0699:[C6H9]+;85.0654:[C4H10N2-H]+;95.0477:[C6H7O]+;95.0856:[C7H13-2H]+;97.1007:[C7H13]+;106.0739:[C7H9N-H]+;109.0667:[C7H9O]+;109.1019:[C8H13]+;121.1023:[C9H15-2H]+;125.1337:[C9H15+H]+H+;163.1117:[C11H17O-2H]+;197.0786:[C12H10N2O-H]+;221.1804:[C14H23NO]+;225.1084:[C14H14N2O-H]+;239.1249:[C15H16N2O-H]+;313.2044:[C19H26N3O]+H+;347.295:[C20H32N4O+2H]+H+ UHFFFAOYSA QNBPFBGPBLHOBB 262.4358788204274 57.0702_174.8;79.0536_164.8;81.0699_209.8;85.0654_184.8;95.0477_259.7;95.0856_599.4;97.1007_239.8;106.0739_199.8;109.0667_169.8;109.1019_439.6;121.1023_234.8;125.1337_204.8;163.1117_254.7;197.0786_499.5;221.1804_164.8;225.1084_249.8;239.1249_254.7;313.2044_599.4;347.295_249.8 19 55 645 645_CNP0015484 0.7155228488674006 0.4625751570455941 InChI=1S/C25H38N4O/c1-16(2)23-13-20(18(5)12-21(23)15-26-17(3)4)14-24-27-28-25(30-24)19-8-10-22(11-9-19)29(6)7/h8-12,16-17,20-21,23,26H,13-15H2,1-7H3 696.0;853.0;1201.0;960.0;1044.0;2516.0;2052.0;1201.0;1001.0;653.0;2052.0;1044.0;1201.0;1101.0;2252.0;1365.0;1761.0;1001.0 2 57.0702:[C]([C])([C])[C];79.0536:[c]1[c][c][c][c][c]1;81.0699:C([C])(=[C])[C]([C])[C];85.0654:[C]([C])[C][C][c]o;95.0477:C([C])(=[C])[C][C][c]o;95.0856:[C]([C])([C])[C]([C])[C][C];97.1007:[C]([C])([C])[C]([C])[C][C];106.0739:[c]1[c][c][c][c]c1[N][C];109.0667:C([C])(=[C])[C]([C])[C][c]o;109.1019:[C]([C])([C])[C][C][C]=[C][C];121.1023:[C]([C])([C])[C][C]([C]=[C][C])[C];125.1337:[C]([C])([C])[C][C]([C]=[C][C])[C];163.1117:[C]([C])([C])[C][C][C]([C][c]o)C([C])=[C];197.0786:[c]1[c]c([c][c][c]1)-c2nnc([C][C][C][C])o2;221.1804:[C]([C])([C])[C]1[C][C]([C][c]n[n])C([C])=[C][C]1[C][N];225.1084:[c]1[c]c([c][c][c]1)-c2nnc([C][C]([C])C([C])=[C])o2;239.1249:[c]1[c]c([c][c][c]1)-c2nnc([C][C][C][C][C]([C])[C])o2;313.2044:[c]1[c]c([c][c]c1N([C])[C])-c2nnc([C][C]([C][C][C]([C])[C])[C][C])o2 410.304561836 CNP0015785 C25H38N4O 57.0702:[C4H8]+H+;79.0536:[C6H4+2H]+H+;81.0699:[C6H9]+;85.0654:[C5H6O+2H]+H+;95.0477:[C6H7O]+;95.0856:[C7H13-2H]+;97.1007:[C7H13]+;106.0739:[C7H7N]+H+;109.0667:[C7H9O]+;109.1019:[C8H13]+;121.1023:[C9H15-2H]+;125.1337:[C9H15+H]+H+;163.1117:[C11H17O-2H]+;197.0786:[C12H10N2O-H]+;221.1804:[C13H21N3+H]+H+;225.1084:[C14H13N2O]+;239.1249:[C15H17N2O-2H]+;313.2044:[C19H26N3O]+H+ UHFFFAOYSA VWPSYSIVFLNQOP 222.441380641194 57.0702_174.8;79.0536_164.8;81.0699_209.8;85.0654_184.8;95.0477_259.7;95.0856_599.4;97.1007_239.8;106.0739_199.8;109.0667_169.8;109.1019_439.6;121.1023_234.8;125.1337_204.8;163.1117_254.7;197.0786_499.5;221.1804_164.8;225.1084_249.8;239.1249_254.7;313.2044_599.4 18 55 645 645_CNP0015785 0.6629080727059616 0.4622539153116622 InChI=1S/C25H38N4O/c1-16(2)22-11-19(12-25-28-23-8-9-26-14-24(23)29-25)17(3)10-20(22)13-27-21-6-4-18(15-30)5-7-21/h8-10,14,16,18-22,27,30H,4-7,11-13,15H2,1-3H3,(H,28,29) 696.0;1244.0;1201.0;753.0;1672.0;796.0;1773.0;665.0;865.0;2022.0;1773.0;2121.0;1044.0;1201.0;1101.0;1920.0;1144.0;1201.0 2 57.0702:[C]([C])([C])[C];79.0536:C([C])(=[C])[C]([C])[C];81.0699:[C]1[C][C][C][C][C]1;85.0654:[C][C][C]([C])[C][O];95.0477:c1([c][n])[c]n[c]n1;95.0856:[C]1[C][C]([C][C][C]1)[C];97.1007:[C]1[C][C]([C][C][C]1)[C];106.0739:C([C])(=[C])[C]([C])[C][c][n];109.0667:c1([c][n])[c]nc([C])n1;109.1019:[C]([C])([C])[C][C][C]=[C][C];121.1023:[C]([C])([C])[C][C]([C]=[C][C])[C];125.1337:[C]([C])([C])[C][C]([C]=[C][C])[C];163.1117:[C]([C])([C])[C][C][C][C]c1n[c][c]n1;221.1804:[C]1[C][C]([C][C][C]1[N][C][C][C]=C([C])[C][C])[C][O];225.1084:[c]1[c]c2c([c]n1)nc([C][C]C([C])=[C][C][C][N])n2;239.1249:[c]1[c]c2c([c]n1)nc([C][C]([C])C([C])=[C][C][C][N])n2;313.2044:[C]1[C][C]([C][C][C]1[N][C][C]2[C]=C([C])[C]([C][C]2)[C]c3n[c][c]n3)[C][O];347.295:[C]1[C][C]([C][C][C]1[N][C][C][C]([C][C][C]c2n[c]c([c][n])n2)[C]([C])[C])[C][O] 410.304561836 CNP0015138 C25H38N4O 57.0702:[C4H8]+H+;79.0536:[C6H9-2H]+;81.0699:[C6H10-H]+;85.0654:[C5H10O-H]+;95.0477:[C4H2N3+2H]+H+;95.0856:[C7H10]+H+;97.1007:[C7H10+2H]+H+;106.0739:[C7H9N-H]+;109.0667:[C5H4N3+2H]+H+;109.1019:[C8H13]+;121.1023:[C9H15-2H]+;125.1337:[C9H15+H]+H+;163.1117:[C10H14N2]+H+;221.1804:[C14H24NO-H]+;225.1084:[C13H15N4-2H]+;239.1249:[C14H17N4-2H]+;313.2044:[C19H28N3O-H]+;347.295:[C20H32N4O+2H]+H+ UHFFFAOYSA LRXHHWFZZNOXNK 222.28690313904764 57.0702_174.8;79.0536_164.8;81.0699_209.8;85.0654_184.8;95.0477_259.7;95.0856_599.4;97.1007_239.8;106.0739_199.8;109.0667_169.8;109.1019_439.6;121.1023_234.8;125.1337_204.8;163.1117_254.7;221.1804_164.8;225.1084_249.8;239.1249_254.7;313.2044_599.4;347.295_249.8 18 55 645 645_CNP0015138 0.6704378985116638 1.0 InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3 753.0;348.0;448.0;305.0 2 67.0401:[c]1[c][c]n[c]1;80.0497:[c]1[c][c]n([C])[c]1;82.0649:[c]1[c][c]n([C])[c]1;94.0285:[c]1[c][c]nc1[C]=O 109.052763844 CNP0330162 C6H7NO 67.0401:[C4H3N+H]+H+;80.0497:[C5H6N]+;82.0649:[C5H6N+H]+H+;94.0285:[C5H4NO]+ UHFFFAOYSA OUKQTRFCDKSEPL 337.3298404457572 67.0401_199.8;80.0497_499.5;82.0649_653.2;94.0285_303.5 4 10 134 134_CNP0330162 0.9256027094750939 0.9792258949171526 InChI=1S/C6H7NO/c1-5-2-3-6(4-8)7-5/h2-4,7H,1H3 796.0;348.0;448.0;348.0 2 67.0401:[c]1[c][c]n[c]1;80.0497:[c]1[c]c([C])n[c]1;82.0649:[c]1[c]c([C])n[c]1;94.0285:[c]1[c][c]nc1[C]=O 109.052763844 CNP0263778 C6H7NO 67.0401:[C4H3N+H]+H+;80.0497:[C5H6N]+;82.0649:[C5H6N+H]+H+;94.0285:[C5H4NO]+ UHFFFAOYSA LFWLUDLUCDRDAF 330.3221148927569 67.0401_199.8;80.0497_499.5;82.0649_653.2;94.0285_303.5 4 10 134 134_CNP0263778 1.0 0.8168115803963565 InChI=1S/C6H7NO/c1-5-4-6(8)2-3-7-5/h2-4H,1H3,(H,7,8) 1044.0;796.0;696.0;348.0 2 67.0401:[c]([c])n[c][c];80.0497:[c]([c])nc([C])[c];82.0649:[c]([c])nc([C])[c];94.0285:[c]1[c]c([c][c]n1)=O 109.052763844 CNP0308761 C6H7NO 67.0401:[C4H4N]+H+;80.0497:[C5H7N-H]+;82.0649:[C5H7N]+H+;94.0285:[C5H4NO]+ UHFFFAOYSA KZDSIZCJICMHJW 275.53492008934967 67.0401_199.8;80.0497_499.5;82.0649_653.2;94.0285_303.5 4 10 134 134_CNP0308761 0.8549157760313785 0.7370056417151799 InChI=1S/C6H7NO/c1-6(8)7-4-2-3-5-7/h2-5H,1H3 305.0;1191.0;2067.0;348.0 2 67.0401:[c]1[c][c]n[c]1;80.0497:[c]1[c][c]n([c]1)[C];82.0649:[c]([c])n([c])[C][C];94.0285:[c]1[c][c]n([c]1)[C]=O 109.052763844 CNP0238192 C6H7NO 67.0401:[C4H4N]+H+;80.0497:[C5H4N+H]+H+;82.0649:[C5H6N+H]+H+;94.0285:[C5H4NO]+ UHFFFAOYSA OMYOJDLCFAUIHN 248.6139955274045 67.0401_199.8;80.0497_499.5;82.0649_653.2;94.0285_303.5 4 10 134 134_CNP0238192 0.654112704553529 0.729210937014915 InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3 348.0;1191.0;2067.0;348.0 2 67.0401:[c]1[c][c]n[c]1;80.0497:[c]1[c][c]nc1[C];82.0649:[C]([C])c([c])n[c];94.0285:[c]1[c][c]nc1[C]=O 109.052763844 CNP0200282 C6H7NO 67.0401:[C4H4N]+H+;80.0497:[C5H4N+H]+H+;82.0649:[C5H6N+H]+H+;94.0285:[C5H4NO]+ UHFFFAOYSA IGJQUJNPMOYEJY 245.9846090345424 67.0401_199.8;80.0497_499.5;82.0649_653.2;94.0285_303.5 4 10 134 134_CNP0200282 0.7995236470274627 0.7085932051951124 InChI=1S/C6H7NO/c1-5-2-6(8)4-7-3-5/h2-4,8H,1H3 1224.0;1224.0;1324.0;348.0 2 67.0401:[c]([C])[c]n[c];80.0497:c([C])([c])[c]n[c];82.0649:c([C])([c])[c]n[c];94.0285:[c]1[c]c([c]n[c]1)[O] 109.052763844 CNP0135310 C6H7NO 67.0401:[C4H5N]+;80.0497:[C5H6N]+;82.0649:[C5H6N+H]+H+;94.0285:[C5H4NO]+ UHFFFAOYSA RYJNCIGFPWGVPA 239.02963284941487 67.0401_199.8;80.0497_499.5;82.0649_653.2;94.0285_303.5 4 10 134 134_CNP0135310 0.7730514370506572 0.7085932051951124 InChI=1S/C6H7NO/c1-5-2-3-6(8)4-7-5/h2-4,8H,1H3 1224.0;1224.0;1324.0;348.0 2 67.0401:c([C])([c])n[c];80.0497:[c][c]c([C])n[c];82.0649:[c][c]c([C])n[c];94.0285:[c]1[c][c]n[c]c1[O] 109.052763844 CNP0164492 C6H7NO 67.0401:[C4H5N]+;80.0497:[C5H6N]+;82.0649:[C5H6N+H]+H+;94.0285:[C5H4NO]+ UHFFFAOYSA DHLUJPLHLZJUBW 239.02963284941487 67.0401_199.8;80.0497_499.5;82.0649_653.2;94.0285_303.5 4 10 134 134_CNP0164492 0.772011714164895 0.7085932051951124 InChI=1S/C6H7NO/c1-5-6(8)3-2-4-7-5/h2-4,8H,1H3 1224.0;1224.0;1324.0;348.0 2 67.0401:[c]([c])n[c][C];80.0497:[c][c][c]n[c][C];82.0649:[c][c][c]n[c][C];94.0285:[c]1[c][c]n[c]c1[O] 109.052763844 CNP0418507 C6H7NO 67.0401:[C4H5N]+;80.0497:[C5H6N]+;82.0649:[C5H6N+H]+H+;94.0285:[C5H4NO]+ UHFFFAOYSA AQSRRZGQRFFFGS 239.02963284941487 67.0401_199.8;80.0497_499.5;82.0649_653.2;94.0285_303.5 4 10 134 134_CNP0418507 0.7720047463225449 0.7084383285918031 InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8) 1225.0;1225.0;1325.0;348.0 2 67.0401:c([C])([c])[c][n];80.0497:[c][c]c([C])[c][n];82.0649:[c][c]c([C])[c][n];94.0285:[c]1[c][c][c]nc1[O] 109.052763844 CNP0085670 C6H7NO 67.0401:[C4H5N]+;80.0497:[C5H6N]+;82.0649:[C5H6N+H]+H+;94.0285:[C5H4NO]+ UHFFFAOYSA SOHMZGMHXUQHGE 238.97738834953185 67.0401_199.8;80.0497_499.5;82.0649_653.2;94.0285_303.5 4 10 134 134_CNP0085670 0.7784241254710415 0.4179089824426945 InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 1224.0;1224.0;1324.0 2 67.0401:[c][c][c][c][N];80.0497:[c]([c][c][c][N])[c];82.0649:[c]([c][c][c][N])[c] 109.052763844 CNP0115137 C6H7NO 67.0401:[C4H5N]+;80.0497:[C5H6N]+;82.0649:[C5H6N+H]+H+ UHFFFAOYSA CDAWCLOXVUBKRW 140.97317036824285 67.0401_199.8;80.0497_499.5;82.0649_653.2 3 10 134 134_CNP0115137 0.5202148438377401 0.4179089824426945 InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 1224.0;1224.0;1324.0 2 67.0401:[c][c]c([c])[N];80.0497:[c][c]c([c][c])[N];82.0649:[c][c]c([c][c])[N] 109.052763844 CNP0149529 C6H7NO 67.0401:[C4H5N]+;80.0497:[C5H6N]+;82.0649:[C5H6N+H]+H+ UHFFFAOYSA PLIKAWJENQZMHA 140.97317036824285 67.0401_199.8;80.0497_499.5;82.0649_653.2 3 10 134 134_CNP0149529 0.520346688217129 0.4179089824426945 InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2 1224.0;1224.0;1324.0 2 67.0401:[c]([c])c([c])[N];80.0497:[c]([c][c])c([c])[N];82.0649:[c]([c][c])c([c])[N] 109.052763844 CNP0172517 C6H7NO 67.0401:[C4H5N]+;80.0497:[C5H6N]+;82.0649:[C5H6N+H]+H+ UHFFFAOYSA CWLKGDAVCFYWJK 140.97317036824285 67.0401_199.8;80.0497_499.5;82.0649_653.2 3 10 134 134_CNP0172517 0.519993784781751 0.3535797074594126 InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3 1224.0;360.0 2 67.0401:[c][c][c]n[c];94.0285:[c]1[c][c]n[c]c1[O] 109.052763844 CNP0181639 C6H7NO 67.0401:[C4H4N]+H+;94.0285:[C5H4NO]+ UHFFFAOYSA UMJSCPRVCHMLSP 119.27298630214116 67.0401_199.8;94.0285_303.5 2 10 134 134_CNP0181639 0.5246788085351712 0.3535538075551237 InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3 1225.0;360.0 2 67.0401:[c]([c][c])[c][n];94.0285:[c]1[c][c]c(n[c]1)[O] 109.052763844 CNP0086328 C6H7NO 67.0401:[C4H4N]+H+;94.0285:[C5H4NO]+ UHFFFAOYSA IWTFOFMTUOBLHG 119.26424949155982 67.0401_199.8;94.0285_303.5 2 10 134 134_CNP0086328 0.5259268314735451 0.2057291517470472 InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2 1224.0;1684.0 2 67.0401:[c][c][c]n[c];80.0497:c([c])([c]n[c])[C] 109.052763844 CNP0208151 C6H7NO 67.0401:[C4H4N]+H+;80.0497:[C5H4N+H]+H+ UHFFFAOYSA MVQVNTPHUGQQHK 69.39858193387242 67.0401_199.8;80.0497_499.5 2 10 134 134_CNP0208151 0.6218583601565922 0.2057291517470472 InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2 1224.0;1684.0 2 67.0401:[c]([c])n[c][c];80.0497:[c]([c][c][C])n[c] 109.052763844 CNP0397488 C6H7NO 67.0401:[C4H4N]+H+;80.0497:[C5H4N+H]+H+ UHFFFAOYSA PTMBWNZJOQBTBK 69.39858193387242 67.0401_199.8;80.0497_499.5 2 10 134 134_CNP0397488 0.5660296843039078 0.0 InChI=1S/C6H7NO/c7-8-6-4-2-1-3-5-6/h1-5H,7H2 2 109.052763844 CNP0086444 C6H7NO UHFFFAOYSA UOKZUTXLHRTLFH 0.0 0 10 134 134_CNP0086444 0.3695282814443123 1.0 InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11) 1225.0;305.0;1325.0;1325.0;1225.0;1225.0;1325.0;1225.0;1531.0;1225.0;305.0;305.0;405.0;1531.0;1226.0 2 66.0204:[c]1[c]n[c]n1;79.0212:c1([c]n[c]n1)[n];92.0249:c1([c]n[c]n1)n[c];93.0319:c1([c]n[c]n1)n[c];94.0384:c1([c]n[c]n1)n[c];95.0484:c1([c]n[c]n1)n[c];107.0338:c1([c]n[c]n1)n[c][n];107.0495:[c]1[c]c(n[c]n1)[N][C];108.0426:c1([c]n[c]n1)n[c][n];119.0345:c12c([c]n[c]n1)n[c]n2;120.0437:c12c([c]n[c]n1)n[c]n2;121.0512:c12c([c]n[c]n1)n[c]n2;122.0588:c1([c]c(n[c]n1)[N][C])[n];123.0673:[c]1c([c]N([C])[C])n[c]n1;149.0693:c12c(c(n[c]n1)[N][C])n[c]n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nChI=1S/C7H9N5/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h3-4H,2H2,1H3,(H2,8,9,10) 1630.0;305.0;1530.0;348.0;1530.0;1326.0;1226.0;1226.0;1326.0;1226.0;1325.0;1226.0;610.0;710.0;810.0;1326.0;1226.0 2 63.9979:[c]1[c]n[c]n1;66.0204:[c]1[c]n[c]n1;79.0212:c1([c]n[c]n1)[n];92.0249:c1([c][c]n[c]n1)[N];93.0319:c1([c][c]n[c]n1)[N];94.0384:c1([c][c]n[c]n1)[N];95.0484:c1([c][c]n[c]n1)[N];107.0338:c1(c([c]n[c]n1)[n])[N];107.0495:[C]([C])n1[c]n[c]c1[n];108.0426:c1(c([c]n[c]n1)[n])[N];119.0345:[c]1c2c(n[c]n1)n[c]n2;120.0437:[c]1c2c(n[c]n1)n[c]n2;121.0512:[c]1c2c(n[c]n1)n[c]n2;122.0588:c1(c([c]n[c]n1)n[c])[N];123.0673:[C]([C])n1[c]nc([c][N])[c]1;146.0599:[C]([C])n1[c]nc2[c]n[c]nc21;149.0693:c1(c2c(n[c]n1)n([C])[c]n2)[N] 163.085795288 CNP0159975 C7H9N5 63.9979:[C3HN2-H]+;66.0204:[C3HN2]+H+;79.0212:[C3HN3]+;92.0249:[C4H3N3-H]+;93.0319:[C4H3N3]+;94.0384:[C4H3N3]+H+;95.0484:[C4H3N3+H]+H+;107.0338:[C4H3N4]+;107.0495:[C5H6N3-H]+;108.0426:[C4H3N4]+H+;119.0345:[C5H2N4]+H+;120.0437:[C5H2N4+H]+H+;121.0512:[C5H2N4+2H]+H+;122.0588:[C5H4N4+H]+H+;123.0673:[C6H8N3]+H+;146.0599:[C7H6N4]+;149.0693:[C6H6N5]+H+ UHFFFAOYSA MUIPLRMGAXZWSQ 538.9794822644661 63.9979_190.3;66.0204_80.9;79.0212_999.0;92.0249_126.9;93.0319_138.0;94.0384_95.1;95.0484_66.6;107.0338_63.4;107.0495_72.9;108.0426_85.6;119.0345_158.6;120.0437_428.1;121.0512_570.9;122.0588_174.4;123.0673_149.1;146.0599_88.8;149.0693_301.3 17 38 136 136_CNP0159975 0.9823594258200193 0.9026612245149904 InChI=1S/C7H9N5/c1-4-5-6(12(2)11-4)7(8)10-3-9-5/h3H,1-2H3,(H2,8,9,10) 305.0;1734.0;305.0;1530.0;1325.0;1225.0;1225.0;1325.0;1326.0;1325.0;1326.0;1370.0;1370.0;1121.0;1021.0;1021.0 2 66.0204:c([C])([c][n])[n];79.0212:c1([C])[c][c]nn1;92.0249:[c]1[c]n[c]nc1[N];93.0319:[c]1[c]n[c]nc1[N];94.0384:[c]1[c]n[c]nc1[N];95.0484:[c]1[c]n[c]nc1[N];107.0338:c1([c]n[c]nc1[N])[n];107.0495:c1([C])c([c]n([C])n1)[n];108.0426:c1([c]n[c]nc1[N])[n];119.0345:c1([c][n])[c]c([N])n[c]n1;120.0437:c1([c][n])[c]c([N])n[c]n1;121.0512:c1([c]n[c]nc1[N])n[C];122.0588:c1([c]n[c]nc1[N])n[C];123.0673:c1([c]n[c]nc1[N])n[C];146.0599:c1([C])c2c([c]n[c]n2)n([C])n1;149.0693:c1([C])c2c(c([N])n[c]n2)nn1 163.085795288 CNP0022937 C7H9N5 66.0204:[C3H3N2-H]+;79.0212:[C4H3N2]+;92.0249:[C4H3N3-H]+;93.0319:[C4H3N3]+;94.0384:[C4H3N3]+H+;95.0484:[C4H3N3+H]+H+;107.0338:[C4H3N4]+;107.0495:[C5H6N3-H]+;108.0426:[C4H3N4]+H+;119.0345:[C5H3N4]+;120.0437:[C5H3N4]+H+;121.0512:[C5H6N4-H]+;122.0588:[C5H6N4]+;123.0673:[C5H6N4]+H+;146.0599:[C7H6N4]+;149.0693:[C6H6N5]+H+ UHFFFAOYSA AUBQRFWTCXGISU 503.1161650475461 66.0204_80.9;79.0212_999.0;92.0249_126.9;93.0319_138.0;94.0384_95.1;95.0484_66.6;107.0338_63.4;107.0495_72.9;108.0426_85.6;119.0345_158.6;120.0437_428.1;121.0512_570.9;122.0588_174.4;123.0673_149.1;146.0599_88.8;149.0693_301.3 16 38 136 136_CNP0022937 0.9500267097979573 0.9021830494815836 InChI=1S/C7H9N5/c1-4-5-6(8)9-3-10-7(5)12(2)11-4/h3H,1-2H3,(H2,8,9,10) 305.0;1937.0;305.0;1530.0;1325.0;1225.0;1225.0;1325.0;1326.0;1325.0;1326.0;1370.0;1370.0;1121.0;1021.0;1021.0 2 66.0204:c([c])([N])n[c];79.0212:c1([C])[c][c]nn1;92.0249:c1([c][c]n[c]n1)[N];93.0319:c1([c][c]n[c]n1)[N];94.0384:c1([c][c]n[c]n1)[N];95.0484:c1([c][c]n[c]n1)[N];107.0338:c1([c]c(n[c]n1)[n])[N];107.0495:c1([C])[c]c([n])n([C])n1;108.0426:c1([c]c(n[c]n1)[n])[N];119.0345:c1([c][n])c([N])n[c]n[c]1;120.0437:c1([c][n])c([N])n[c]n[c]1;121.0512:c1([c]c(n[c]n1)n[C])[N];122.0588:c1([c]c(n[c]n1)n[C])[N];123.0673:c1([c]c(n[c]n1)n[C])[N];146.0599:c1([C])c2[c]n[c]nc2n([C])n1;149.0693:c1([C])c2c([N])n[c]nc2nn1 163.085795288 CNP0418392 C7H9N5 66.0204:[C3H3N2-H]+;79.0212:[C4H3N2]+;92.0249:[C4H3N3-H]+;93.0319:[C4H3N3]+;94.0384:[C4H3N3]+H+;95.0484:[C4H3N3+H]+H+;107.0338:[C4H3N4]+;107.0495:[C5H6N3-H]+;108.0426:[C4H3N4]+H+;119.0345:[C5H3N4]+;120.0437:[C5H3N4]+H+;121.0512:[C5H6N4-H]+;122.0588:[C5H6N4]+;123.0673:[C5H6N4]+H+;146.0599:[C7H6N4]+;149.0693:[C6H6N5]+H+ UHFFFAOYSA BSFPYHUDKOOLBM 502.8496446936244 66.0204_80.9;79.0212_999.0;92.0249_126.9;93.0319_138.0;94.0384_95.1;95.0484_66.6;107.0338_63.4;107.0495_72.9;108.0426_85.6;119.0345_158.6;120.0437_428.1;121.0512_570.9;122.0588_174.4;123.0673_149.1;146.0599_88.8;149.0693_301.3 16 38 136 136_CNP0418392 0.9466509865384887 0.8846471180289831 InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3 796.0;708.0;305.0;808.0;348.0;708.0;1013.0;1044.0;1144.0;1244.0;696.0;796.0 2 88.0756:[C]([C])[C]([C][O])[N];103.0543:[C]([C])([C][N])O[C][O];105.0698:[C]([C])([C][N])O[C][O];106.072:[C]([C])O[C]([C][O])[O];107.0338:[C]([C][O])([C]([O])[O])[O];108.0426:[C]([C][O])([C]([O])[O])[O];119.0345:[C]([C])([C]([C]([O])[O])[O])[O];120.0437:[C]([C][O])([C]([O])O[C])[O];121.0512:[C]([C][O])([C]([O])O[C])[O];122.0588:[C]([C][O])([C]([O])O[C])[O];146.0599:[C]1([C])[C][C]([C]([C]([O])O1)[O])[O];149.0693:[C]1([C]O[C]([C]([C]1[O])[O])[O])[N] 163.084457896 CNP0374125 C6H13NO4 88.0756:[C4H9NO]+H+;103.0543:[C4H9NO2]+;105.0698:[C4H9NO2+H]+H+;106.072:[C4H8O3+H]+H+;107.0338:[C3H6O4]+H+;108.0426:[C3H6O4+H]+H+;119.0345:[C4H6O4]+H+;120.0437:[C4H7O4]+H+;121.0512:[C4H7O4+H]+H+;122.0588:[C4H7O4+2H]+H+;146.0599:[C6H10O4]+;149.0693:[C5H10NO4]+H+ UHFFFAOYSA RJKBJEZZABBYBA 493.0756449433753 88.0756_586.7;103.0543_88.8;105.0698_333.0;106.072_57.1;107.0338_63.4;108.0426_85.6;119.0345_158.6;120.0437_428.1;121.0512_570.9;122.0588_174.4;146.0599_88.8;149.0693_301.3 12 38 136 136_CNP0374125 0.9291009082069365 0.8553816460992868 InChI=1S/C6H13NO4/c1-10-6-5(9)4(8)3(7)2-11-6/h3-6,8-9H,2,7H2,1H3 796.0;1168.0;305.0;1268.0;360.0;808.0;708.0;708.0;808.0;696.0;796.0 2 103.0543:[C]([C]O[C]O[C])[N];105.0698:[C]([C]O[C]O[C])[N];106.072:[C]([C][O])(O[C])O[C];107.0338:[C]([C][O])([C]([O])[O])[O];108.0426:[C]([C][O])([C]([O])[O])[O];119.0345:[C]([C][O])([C](O[C])[O])[O];120.0437:[C]([C][O])([C](O[C])[O])[O];121.0512:[C]([C][O])([C](O[C])[O])[O];122.0588:[C]([C][O])([C](O[C])[O])[O];146.0599:[C]1[C]O[C]([C]([C]1[O])[O])O[C];149.0693:[C]1([C]O[C]([C]([C]1[O])[O])[O])[N] 163.084457896 CNP0186074 C6H13NO4 103.0543:[C4H9NO2]+;105.0698:[C4H9NO2+H]+H+;106.072:[C4H8O3+H]+H+;107.0338:[C3H5O4+H]+H+;108.0426:[C3H5O4+2H]+H+;119.0345:[C4H8O4-H]+;120.0437:[C4H8O4]+;121.0512:[C4H8O4]+H+;122.0588:[C4H8O4+H]+H+;146.0599:[C6H10O4]+;149.0693:[C5H10NO4]+H+ UHFFFAOYSA KFDQQGRRCWTNEO 476.76395279831087 103.0543_88.8;105.0698_333.0;106.072_57.1;107.0338_63.4;108.0426_85.6;119.0345_158.6;120.0437_428.1;121.0512_570.9;122.0588_174.4;146.0599_88.8;149.0693_301.3 11 38 136 136_CNP0186074 0.9136515714779019 0.849927378982162 InChI=1S/C6H13NO4/c1-2-4(8)3(7)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3 796.0;808.0;305.0;348.0;708.0;1013.0;1044.0;1144.0;1244.0;708.0;808.0 2 88.0756:[C]([C])[C]([C][N])[O];103.0543:[C]([C])([C]([C][N])[O])[O];105.0698:[C]([C])([C]([C][N])[O])[O];106.072:[C]([C])O[C]([C][O])[O];107.0495:[C]([C][N])([C]([O])[O])[O];119.0345:[C]([C][C]([C]([O])[O])[O])[O];120.0437:[C]([C]O[C]([C][O])[O])[O];121.0512:[C]([C]O[C]([C][O])[O])[O];122.0588:[C]([C]O[C]([C][O])[O])[O];146.0599:[C]1([C])[C]([C][C]([C]([O])O1)[O])[O];149.0693:[C]1([C]O[C]([C]([C]1[N])[O])[O])[O] 163.084457896 CNP0244489 C6H13NO4 88.0756:[C4H9NO]+H+;103.0543:[C4H9NO2]+;105.0698:[C4H9NO2+H]+H+;106.072:[C4H8O3+H]+H+;107.0495:[C3H7NO3+H]+H+;119.0345:[C4H6O4]+H+;120.0437:[C4H7O4]+H+;121.0512:[C4H7O4+H]+H+;122.0588:[C4H7O4+2H]+H+;146.0599:[C6H10O4]+;149.0693:[C5H10NO4]+H+ UHFFFAOYSA OINCELAOJGBMQV 473.7239086703633 88.0756_586.7;103.0543_88.8;105.0698_333.0;106.072_57.1;107.0495_72.9;119.0345_158.6;120.0437_428.1;121.0512_570.9;122.0588_174.4;146.0599_88.8;149.0693_301.3 11 38 136 136_CNP0244489 0.9107946744678911 0.8321589567039693 InChI=1S/C6H13NO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,7H2,1H3 796.0;808.0;305.0;348.0;1013.0;1256.0;1044.0;1144.0;1244.0;696.0;796.0 2 88.0756:[C]([C])O[C][C][N];103.0543:[C]([C])O[C]([C][N])[O];105.0698:[C]([C])O[C]([C][N])[O];106.072:[C]([C])([C][O])O[C][O];107.0495:[C]([C]([C]([O])[O])[N])[O];119.0345:[C]([C][C]([O])[O])([C][O])[O];120.0437:[C]([C]O[C][O])([C][O])[O];121.0512:[C]([C]O[C][O])([C][O])[O];122.0588:[C]([C]O[C][O])([C][O])[O];146.0599:[C]1([C])[C]([C]([C][C]([O])O1)[O])[O];149.0693:[C]1([C]O[C]([C]([C]1[O])[N])[O])[O] 163.084457896 CNP0213905 C6H13NO4 88.0756:[C4H7NO+2H]+H+;103.0543:[C4H9NO2]+;105.0698:[C4H9NO2+H]+H+;106.072:[C4H8O3+H]+H+;107.0495:[C3H7NO3+H]+H+;119.0345:[C4H6O4]+H+;120.0437:[C4H7O4]+H+;121.0512:[C4H7O4+H]+H+;122.0588:[C4H7O4+2H]+H+;146.0599:[C6H10O4]+;149.0693:[C5H10NO4]+H+ UHFFFAOYSA TVTGZVYLUHVBAJ 463.82032553998897 88.0756_586.7;103.0543_88.8;105.0698_333.0;106.072_57.1;107.0495_72.9;119.0345_158.6;120.0437_428.1;121.0512_570.9;122.0588_174.4;146.0599_88.8;149.0693_301.3 11 38 136 136_CNP0213905 0.9014882131257019 0.8300412914214463 InChI=1S/C6H13NO4/c1-7-4-3(8)2-11-6(10)5(4)9/h3-10H,2H2,1H3 1213.0;305.0;796.0;708.0;696.0;1225.0;696.0;796.0;696.0;796.0 2 88.0756:[C]([C])([C][N][C])[O];103.0543:[C]([C][O])([C][O])[N][C];105.0698:[C]([C][O])([C][O])[N][C];107.0495:[C]([C][N])([C]([O])[O])[O];119.0345:[C]([C]O[C]([C][O])[O])[O];120.0437:[C]([C]O[C]([C][O])[O])[O];120.0819:[C]([C])([C][C]([C][O])[O])[O];121.0512:[C]([C]O[C]([C][O])[O])[O];122.0588:[C]([C]O[C]([C][O])[O])[O];149.0693:[C]1([C]O[C]([C]([C]1[N])[O])[O])[O] 163.084457896 CNP0264405 C6H13NO4 88.0756:[C4H9NO]+H+;103.0543:[C4H9NO2]+;105.0698:[C4H9NO2+H]+H+;107.0495:[C3H6NO3+2H]+H+;119.0345:[C4H8O4-H]+;120.0437:[C4H8O4]+;120.0819:[C5H9O3+2H]+H+;121.0512:[C4H8O4]+H+;122.0588:[C4H8O4+H]+H+;149.0693:[C5H10NO4]+H+ UHFFFAOYSA YSDIXHRPVIRGDL 462.64000272688736 88.0756_586.7;103.0543_88.8;105.0698_333.0;107.0495_72.9;119.0345_158.6;120.0437_428.1;120.0819_58.7;121.0512_570.9;122.0588_174.4;149.0693_301.3 10 38 136 136_CNP0264405 0.9003485402374509 0.7063315188226821 InChI=1S/C6H13NO4/c1-3(8)5(10)6(11)4(9)2-7/h2-11H,1H3 348.0;348.0;796.0;696.0;908.0;696.0;796.0;896.0 2 106.072:[C]([C])([C]([C][O])[O])[O];119.0345:[C]([C][O])([C]([C][O])[O])[O];120.0437:[C]([C][O])([C]([C][O])[O])[O];120.0819:[C]([C])[C]([C]([C][O])[O])[O];121.0512:[C]([C][O])([C]([C][O])[O])[O];122.0588:[C]([C][O])([C]([C][O])[O])[O];123.0673:[C]([C][O])([C]([C][O])[O])[O];149.0693:[C]([C]=[N])([C]([C]([C][O])[O])[O])[O] 163.084457896 CNP0091788 C6H13NO4 106.072:[C4H9O3]+H+;119.0345:[C4H8O4-H]+;120.0437:[C4H8O4]+;120.0819:[C5H9O3+2H]+H+;121.0512:[C4H8O4]+H+;122.0588:[C4H8O4+H]+H+;123.0673:[C4H8O4+2H]+H+;149.0693:[C5H10NO4]+H+ UHFFFAOYSA ZALQYWCTVGIQEV 393.68790344707537 106.072_57.1;119.0345_158.6;120.0437_428.1;120.0819_58.7;121.0512_570.9;122.0588_174.4;123.0673_149.1;149.0693_301.3 8 38 136 136_CNP0091788 0.836700740948808 0.6993874343213817 InChI=1S/C6H13NO4/c1-2-11-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10) 305.0;348.0;665.0;765.0;865.0;696.0;896.0 2 103.0543:[C]([C]O[C])([C][N])[O];105.0698:[C]([C]O[C])([C][N])[O];119.0345:[C]([C][O])([C]C(=O)[O])[O];120.0437:[C]([C][O])([C]C(=O)[O])[O];121.0512:[C]([C][O])([C]C(=O)[O])[O];146.0599:[C]([C])O[C][C]([C]C(=O)[O])[O];149.0693:[C]([C]O[C])([C](C(=O)[O])[N])[O] 163.084457896 CNP0242428 C6H13NO4 103.0543:[C4H8NO2]+H+;105.0698:[C4H8NO2+2H]+H+;119.0345:[C4H6O4]+H+;120.0437:[C4H6O4+H]+H+;121.0512:[C4H6O4+2H]+H+;146.0599:[C6H10O4]+;149.0693:[C5H10NO4]+H+ UHFFFAOYSA HGJWTABGNGOSDZ 389.817480004507 103.0543_88.8;105.0698_333.0;119.0345_158.6;120.0437_428.1;121.0512_570.9;146.0599_88.8;149.0693_301.3 7 38 136 136_CNP0242428 0.8322223024979973 0.5463182613276283 InChI=1S/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3 305.0;348.0;908.0;853.0;448.0;348.0 2 88.0756:[C]([C])[C]([C][N])[O];103.0543:[C]([C])([C]([C][N])[O])[O];105.0698:[C]([C])([C]([C][N])[O])[O];120.0819:[C]([C])([C]([C][C][O])[O])[O];146.0599:[C]([C])([C]([C][C]([C]=O)[O])[O])[O];149.0693:[C]([C]=O)([C]([C]([C][O])[O])[N])[O] 163.084457896 CNP0118352 C6H13NO4 88.0756:[C4H7NO+2H]+H+;103.0543:[C4H10NO2-H]+;105.0698:[C4H10NO2]+H+;120.0819:[C5H9O3+2H]+H+;146.0599:[C6H10O4]+;149.0693:[C5H10NO4]+H+ UHFFFAOYSA DTSSDPFTHGBSDX 304.5013356835899 88.0756_586.7;103.0543_88.8;105.0698_333.0;120.0819_58.7;146.0599_88.8;149.0693_301.3 6 38 136 136_CNP0118352 0.7518083910238589 0.4803839837684855 InChI=1S/C6H13NO4/c1-3(4(9)2-8)5(7)6(10)11/h3-5,8-9H,2,7H2,1H3,(H,10,11) 305.0;348.0;896.0;348.0;896.0 2 88.0756:[C]([C])([C][O])[C][N];103.0543:[C]([C])[C](C(=O)[O])[N];105.0698:[C]([C][O])([C][C][N])[O];146.0599:[C]([C])([C]([C][O])[O])[C]C(=O)[O];149.0693:[C]([C][O])([C][C](C(=O)[O])[N])[O] 163.084457896 CNP0241945 C6H13NO4 88.0756:[C4H7NO+2H]+H+;103.0543:[C4H8NO2]+H+;105.0698:[C4H8NO2+2H]+H+;146.0599:[C6H10O4]+;149.0693:[C5H10NO4]+H+ UHFFFAOYSA SGFRTCOTCWGGHB 267.7515562870501 88.0756_586.7;103.0543_88.8;105.0698_333.0;146.0599_88.8;149.0693_301.3 5 38 136 136_CNP0241945 0.7175837896129872 0.4709988616749782 InChI=1S/C6H13NO4/c1-6(11,3-8)2-4(7)5(9)10/h4,8,11H,2-3,7H2,1H3,(H,9,10) 305.0;348.0;896.0;696.0;796.0 2 88.0756:[C]([C][C]([C])[O])[N];103.0543:[C]([C][C]([C][O])[O])[N];105.0698:[C]([C][C]([C][O])[O])[N];146.0599:[C]([C]C([C])([C][O])[O])C(=O)[O];149.0693:[C]([C][C]([C][O])[O])(C(=O)[O])[N] 163.084457896 CNP0316201 C6H13NO4 88.0756:[C4H7NO+2H]+H+;103.0543:[C4H9NO2]+;105.0698:[C4H9NO2+H]+H+;146.0599:[C6H10O4]+;149.0693:[C5H10NO4]+H+ UHFFFAOYSA ASHXMQKUZGLXMR 262.52057205071554 88.0756_586.7;103.0543_88.8;105.0698_333.0;146.0599_88.8;149.0693_301.3 5 38 136 136_CNP0316201 0.7126469500490794 0.4508798668530053 InChI=1S/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3 348.0;305.0;348.0;853.0;1091.0;1291.0 2 103.0543:[C]([C])([C]([C][O])[O])[N];105.0698:[C]([C])([C]([C][O])[O])[N];106.072:[C]([C])([C]([C][O])[O])[O];120.0819:[C]([C])([C]([C]([C])[O])[O])[O];146.0599:[C]([C])([C]([C]([C][C]=O)[O])[O])[O];149.0693:[C]([C]=O)([C]([C]([C][O])[O])[O])[N] 163.084457896 CNP0324106 C6H13NO4 103.0543:[C4H8NO2]+H+;105.0698:[C4H8NO2+2H]+H+;106.072:[C4H9O3]+H+;120.0819:[C5H9O3+2H]+H+;146.0599:[C6H10O4]+;149.0693:[C5H10NO4]+H+ UHFFFAOYSA NTBYIQWZAVDRHA 251.3068506184238 103.0543_88.8;105.0698_333.0;106.072_57.1;120.0819_58.7;146.0599_88.8;149.0693_301.3 6 38 136 136_CNP0324106 0.7018281738736889 0.3825208992811934 InChI=1S/C6H13NO4/c7-6(3-9)5(10)4(1-8)2-11-6/h4-5,8-10H,1-3,7H2 808.0;808.0;305.0;708.0;1044.0;1244.0 2 103.0543:[C][C]O[C]([C][O])[N];105.0698:[C][C]O[C]([C][O])[N];106.072:[C]([C][O])([C][O])[C][O];107.0495:C([C][O])([C][O])([N])[O];146.0599:[C]1([C][O])[C]O[C]([C][O])[C]1[O];149.0693:[C]([C][O])[C](C([C][O])([N])[O])[O] 163.084457896 CNP0320481 C6H13NO4 103.0543:[C4H8NO2]+H+;105.0698:[C4H8NO2+2H]+H+;106.072:[C4H8O3+H]+H+;107.0495:[C3H7NO3+H]+H+;146.0599:[C6H10O4]+;149.0693:[C5H11NO4]+ UHFFFAOYSA QDIJCXQNFONUPZ 213.2056220763215 103.0543_88.8;105.0698_333.0;106.072_57.1;107.0495_72.9;146.0599_88.8;149.0693_301.3 6 38 136 136_CNP0320481 0.665206147598981 0.3738022614170385 InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2 753.0;610.0;1256.0;1158.0;696.0;796.0 2 88.0756:[C]([C])[N][C][C][O];103.0543:[C]([C][O])[N][C][C][O];105.0698:[C]([C][O])[N][C][C][O];106.072:[C]([C][O])[C]([C][O])[O];120.0819:[C]([C][O])[C]([C]([C])[O])[O];149.0693:[C]([C][O])[C]([C]([C][C][O])[O])[O] 163.084457896 CNP0165533 C6H13NO4 88.0756:[C4H7NO+2H]+H+;103.0543:[C4H9NO2]+;105.0698:[C4H9NO2+H]+H+;106.072:[C4H8O3+H]+H+;120.0819:[C5H9O3+2H]+H+;149.0693:[C6H12O4]+H+ UHFFFAOYSA PFYHYHZGDNWFIF 208.34611606507252 88.0756_586.7;103.0543_88.8;105.0698_333.0;106.072_57.1;120.0819_58.7;149.0693_301.3 6 38 136 136_CNP0165533 0.660915167656648 0.2774367015176765 InChI=1S/C6H13NO4/c7-4(3-9)6(11)5(10)1-2-8/h3-6,8,10-11H,1-2,7H2 348.0;305.0;853.0;696.0;796.0 2 103.0543:[C]([C])([C]([C][N])[O])[O];105.0698:[C]([C])([C]([C][N])[O])[O];106.072:[C]([C][C]([C][O])[O])[O];120.0819:[C]([C][C]([C]([C])[O])[O])[O];146.0599:[C]([C][C]([C]([C][C]=O)[O])[O])[O] 163.084457896 CNP0076762 C6H13NO4 103.0543:[C4H9NO2]+;105.0698:[C4H9NO2+H]+H+;106.072:[C4H9O3]+H+;120.0819:[C5H9O3+2H]+H+;146.0599:[C6H10O4]+ UHFFFAOYSA JEDHRDQRQUAZDW 154.63485693208267 103.0543_88.8;105.0698_333.0;106.072_57.1;120.0819_58.7;146.0599_88.8 5 38 136 136_CNP0076762 0.6102726182994374 0.2362199526915692 InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11) 765.0;405.0;305.0 2 88.0756:[C][C][N][C][C][O];103.0543:[C]([C][N][C][C][O])[O];105.0698:[C]([C][N][C][C][O])[O] 163.084457896 CNP0107745 C6H13NO4 88.0756:[C4H8NO+H]+H+;103.0543:[C4H10NO2-H]+;105.0698:[C4H10NO2]+H+ UHFFFAOYSA FSVCELGFZIQNCK 131.6618831940547 88.0756_586.7;103.0543_88.8;105.0698_333.0 3 38 136 136_CNP0107745 0.5886786254553744 1.0 InChI=1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9) 796.0;1161.0;1061.0;348.0;348.0;448.0;708.0;796.0;808.0;460.0;961.0;348.0;360.0;348.0;713.0;460.0;348.0;1161.0;796.0;808.0;448.0;961.0;348.0;348.0;448.0;1161.0;796.0;448.0;908.0;348.0;448.0;708.0;1161.0;448.0;348.0;348.0;448.0;1173.0;908.0;808.0;973.0;708.0 2 27.0246:[C][C];40.0268:[C]([C])=[N];41.0388:[C]([C])[C];42.0333:[C]([C])=[N];43.0182:[C]([C])[O];43.0539:[C]([C])[C];44.0127:[N]=[C][O];55.0172:[C]([C])[C][O];55.0551:[C]([C])[C][C];56.0498:[C]([C])[C]=[N];57.021:C([C])(=[N])[O];57.0339:[C]([C])[C][O];57.07:[C]([C])[C][C];58.0737:[C]([C])[C][C];60.0457:C([C])(=[N])[O];69.0346:[C]([C])[C][C][O];69.0702:[C]([C])[C][C][C];70.0722:[C]([C])[C][C][C];71.0729:[C]([C])[C][C]=[N];71.086:[C]([C])[C][C][C];74.0603:[C]([C])C(=[N])[O];82.0652:[C]([C])[C][C][C]=[N];83.0492:[C]([C])[C][C][C][O];84.0824:[C]([C])[C][C][C][C];85.1022:[C]([C])[C][C][C][C];86.0608:[C]([C])[C]C(=[N])[O];88.077:[C]([C])[C]C(=[N])[O];93.0697:[C]([C])[C][C][C][C][C];94.0728:[C]([C])[C][C][C][C]=[N];95.0634:[C]([C])[C][C][C][C]=[N];95.0858:[C]([C])[C][C][C][C][C];96.0885:[C]([C])[C][C][C][C]=[N];97.0643:[C]([C])[C][C][C][C][O];98.0691:[C]([C])[C][C][C][C][O];100.0759:[C]([C])[C][C]C(=[N])[O];101.0797:[C]([C])[C][C]C(=[N])[O];102.0917:[C]([C])[C][C]C(=[N])[O];110.0964:[C]([C])[C][C][C][C][C]=[N];112.1136:[C]([C])[C][C][C][C][C]=[N];113.0962:[C]([C])[C][C][C][C][C][O];113.11:[C]([C])[C][C][C][C][C]=[N];114.092:[C]([C])[C][C][C]C(=[N])[O] 129.1153641 CNP0248097 C7H15NO 27.0246:[C2H4-H]+;40.0268:[C2H2N]+;41.0388:[C3H6-H]+;42.0333:[C2H2N+H]+H+;43.0182:[C2H3O]+;43.0539:[C3H7]+;44.0127:[CH2NO]+;55.0172:[C3H5O-2H]+;55.0551:[C4H8-H]+;56.0498:[C3H4N+H]+H+;57.021:[C2H4NO-H]+;57.0339:[C3H5O]+;57.07:[C4H9]+;58.0737:[C4H9]+H+;60.0457:[C2H4NO+H]+H+;69.0346:[C4H7O-2H]+;69.0702:[C5H10-H]+;70.0722:[C5H11-H]+;71.0729:[C4H6N+2H]+H+;71.086:[C5H11]+;74.0603:[C3H6NO+H]+H+;82.0652:[C5H8N]+;83.0492:[C5H9O-2H]+;84.0824:[C6H13-H]+;85.1022:[C6H13]+;86.0608:[C4H8NO]+;88.077:[C4H8NO+H]+H+;93.0697:[C7H11-2H]+;94.0728:[C6H10N-2H]+;95.0634:[C6H10N-H]+;95.0858:[C7H11]+;96.0885:[C6H10N]+;97.0643:[C6H11O-2H]+;98.0691:[C6H11O-H]+;100.0759:[C5H10NO]+;101.0797:[C5H10NO]+H+;102.0917:[C5H10NO+H]+H+;110.0964:[C7H13N-H]+;112.1136:[C7H13N]+H+;113.0962:[C7H14O-H]+;113.11:[C7H13N+H]+H+;114.092:[C6H12NO]+ UHFFFAOYSA AEDIXYWIVPYNBI 784.0607913051044 27.0246_18.9;40.0268_10.5;41.0388_116.6;42.0333_24.4;43.0182_66.6;43.0539_99.9;44.0127_111.0;55.0172_20.5;55.0551_26.1;56.0498_19.4;57.021_9.4;57.0339_29.4;57.07_449.6;58.0737_45.5;60.0457_49.4;69.0346_11.1;69.0702_360.8;70.0722_29.4;71.0729_10.5;71.086_122.1;74.0603_721.5;82.0652_29.4;83.0492_111.0;84.0824_31.6;85.1022_38.3;86.0608_26.6;88.077_11.7;93.0697_116.6;94.0728_9.4;95.0634_21.1;95.0858_999.0;96.0885_51.1;97.0643_77.7;98.0691_12.8;100.0759_416.3;101.0797_20.0;102.0917_72.2;110.0964_22.2;112.1136_24.4;113.0962_14.4;113.11_11.1;114.092_149.9 42 83 13 13_CNP0248097 1.0 0.8312360544567048 InChI=1S/C7H15NO/c1-2-3-4-5-6-7-8-9/h7,9H,2-6H2,1H3 796.0;348.0;348.0;1161.0;448.0;570.0;796.0;670.0;322.0;348.0;222.0;348.0;322.0;348.0;796.0;670.0;448.0;348.0;348.0;448.0;1161.0;796.0;448.0;770.0;348.0;448.0;570.0;961.0;448.0;348.0;348.0;448.0;770.0;670.0;570.0 2 27.0246:[C][C];39.0224:[C]([C])[C];40.0268:[C]([C])=[N];41.0388:[C]([C])[C];42.0333:[C]([C])=[N];43.0539:[C]([C])[C];44.0127:N(=[C])[O];55.0551:[C]([C])[C][C];56.0498:[C]([C])[C]=[N];57.021:[C]([C])=N[O];57.07:[C]([C])[C][C];58.0737:[C]([C])[C][C];60.0457:[C]([C])=N[O];67.0538:[C]([C])[C][C][C];69.0702:[C]([C])[C][C][C];70.0722:[C]([C])[C][C][C];71.0729:[C]([C])[C][C]=[N];71.086:[C]([C])[C][C][C];74.0603:[C]([C])[C]=N[O];82.0652:[C]([C])[C][C][C]=[N];83.0861:[C]([C])[C][C][C][C];84.0824:[C]([C])[C][C][C][C];85.1022:[C]([C])[C][C][C][C];86.0608:[C]([C])[C][C]=N[O];88.077:[C]([C])[C][C]=N[O];94.0728:[C]([C])[C][C][C][C]=[N];95.0634:[C]([C])[C][C][C][C]=[N];96.0885:[C]([C])[C][C][C][C]=[N];100.0759:[C]([C])[C][C][C]=N[O];101.0797:[C]([C])[C][C][C]=N[O];102.0917:[C]([C])[C][C][C]=N[O];110.0964:[C]([C])[C][C][C][C][C]=[N];112.1136:[C]([C])[C][C][C][C][C]=[N];113.11:[C]([C])[C][C][C][C][C]=[N];114.092:[C]([C])[C][C][C][C]=N[O] 129.1153641 CNP0389770 C7H15NO 27.0246:[C2H4-H]+;39.0224:[C3H5-2H]+;40.0268:[C2H2N]+;41.0388:[C3H6-H]+;42.0333:[C2H2N+H]+H+;43.0539:[C3H7]+;44.0127:[CH2NO]+;55.0551:[C4H8-H]+;56.0498:[C3H4N+H]+H+;57.021:[C2H4NO-H]+;57.07:[C4H9]+;58.0737:[C4H9]+H+;60.0457:[C2H4NO+H]+H+;67.0538:[C5H9-2H]+;69.0702:[C5H10-H]+;70.0722:[C5H11-H]+;71.0729:[C4H6N+2H]+H+;71.086:[C5H11]+;74.0603:[C3H6NO+H]+H+;82.0652:[C5H8N]+;83.0861:[C6H11]+;84.0824:[C6H13-H]+;85.1022:[C6H13]+;86.0608:[C4H8NO]+;88.077:[C4H8NO+H]+H+;94.0728:[C6H10N-2H]+;95.0634:[C6H10N-H]+;96.0885:[C6H10N]+;100.0759:[C5H10NO]+;101.0797:[C5H10NO]+H+;102.0917:[C5H10NO+H]+H+;110.0964:[C7H13N-H]+;112.1136:[C7H13N]+H+;113.11:[C7H13N+H]+H+;114.092:[C6H12NO]+ UHFFFAOYSA BNYNJIKGRPHFAM 651.7395986186568 27.0246_18.9;39.0224_55.5;40.0268_10.5;41.0388_116.6;42.0333_24.4;43.0539_99.9;44.0127_111.0;55.0551_26.1;56.0498_19.4;57.021_9.4;57.07_449.6;58.0737_45.5;60.0457_49.4;67.0538_88.8;69.0702_360.8;70.0722_29.4;71.0729_10.5;71.086_122.1;74.0603_721.5;82.0652_29.4;83.0861_144.3;84.0824_31.6;85.1022_38.3;86.0608_26.6;88.077_11.7;94.0728_9.4;95.0634_21.1;96.0885_51.1;100.0759_416.3;101.0797_20.0;102.0917_72.2;110.0964_22.2;112.1136_24.4;113.11_11.1;114.092_149.9 35 83 13 13_CNP0389770 0.6478598292147537 0.8226362580021688 InChI=1S/C7H15NO/c1-3-4-5-6-7(2)8-9/h9H,3-6H2,1-2H3 796.0;796.0;348.0;348.0;1161.0;448.0;570.0;796.0;670.0;322.0;348.0;222.0;696.0;322.0;348.0;796.0;670.0;448.0;348.0;348.0;448.0;1161.0;961.0;448.0;770.0;348.0;448.0;570.0;961.0;670.0;1061.0;348.0;448.0;770.0;670.0;570.0 2 27.0246:[C][C];39.0224:[C]([C])[C];40.0268:[C]([C])=[N];41.0388:[C]([C])[C];42.0333:[C]([C])=[N];43.0539:[C]([C])[C];44.0127:N(=[C])[O];55.0551:[C]([C])[C][C];56.0498:C([C])([C])=[N];57.021:[C]([C])=N[O];57.07:[C]([C])[C][C];58.0737:[C]([C])[C][C];60.0457:[C]([C])=N[O];67.0538:[C]([C])[C][C][C];69.0702:[C]([C])[C][C][C];70.0722:[C]([C])[C][C][C];71.0729:[C]([C])C([C])=[N];71.086:[C]([C])[C][C][C];74.0603:C([C])([C])=N[O];82.0652:[C]([C])[C]C([C])=[N];83.0861:[C]([C])[C][C][C][C];84.0824:[C]([C])[C]C([C])=[N];85.1022:[C]([C])[C][C][C][C];86.0608:[C]([C])C([C])=N[O];88.077:[C]([C])C([C])=N[O];94.0728:[C]([C])[C][C]C([C])=[N];95.0634:[C]([C])[C][C]C([C])=[N];96.0885:[C]([C])[C][C]C([C])=[N];98.0691:[C]([C])[C][C][C]=N[O];100.0759:[C]([C])[C]C([C])=N[O];101.0797:[C]([C])[C]C([C])=N[O];102.0917:[C]([C])[C]C([C])=N[O];110.0964:[C]([C])[C][C][C]C([C])=[N];112.1136:[C]([C])[C][C][C]C([C])=[N];113.11:[C]([C])[C][C][C]C([C])=[N];114.092:[C]([C])[C][C]C([C])=N[O] 129.1153641 CNP0241223 C7H15NO 27.0246:[C2H4-H]+;39.0224:[C3H5-2H]+;40.0268:[C2H2N]+;41.0388:[C3H6-H]+;42.0333:[C2H2N+H]+H+;43.0539:[C3H7]+;44.0127:[CHNO]+H+;55.0551:[C4H8-H]+;56.0498:[C3H4N+H]+H+;57.021:[C2H4NO-H]+;57.07:[C4H9]+;58.0737:[C4H9]+H+;60.0457:[C2H4NO+H]+H+;67.0538:[C5H9-2H]+;69.0702:[C5H9]+;70.0722:[C5H11-H]+;71.0729:[C4H6N+2H]+H+;71.086:[C5H11]+;74.0603:[C3H6NO+H]+H+;82.0652:[C5H8N]+;83.0861:[C6H11]+;84.0824:[C5H8N+H]+H+;85.1022:[C6H11+H]+H+;86.0608:[C4H8NO]+;88.077:[C4H8NO+H]+H+;94.0728:[C6H10N-2H]+;95.0634:[C6H10N-H]+;96.0885:[C6H10N]+;98.0691:[C5H9NO-H]+;100.0759:[C5H10NO]+;101.0797:[C5H10NO]+H+;102.0917:[C5H10NO+H]+H+;110.0964:[C7H13N-H]+;112.1136:[C7H13N]+H+;113.11:[C7H13N+H]+H+;114.092:[C6H12NO]+ UHFFFAOYSA NGTGENGUUCHSLQ 644.9968354054505 27.0246_18.9;39.0224_55.5;40.0268_10.5;41.0388_116.6;42.0333_24.4;43.0539_99.9;44.0127_111.0;55.0551_26.1;56.0498_19.4;57.021_9.4;57.07_449.6;58.0737_45.5;60.0457_49.4;67.0538_88.8;69.0702_360.8;70.0722_29.4;71.0729_10.5;71.086_122.1;74.0603_721.5;82.0652_29.4;83.0861_144.3;84.0824_31.6;85.1022_38.3;86.0608_26.6;88.077_11.7;94.0728_9.4;95.0634_21.1;96.0885_51.1;98.0691_12.8;100.0759_416.3;101.0797_20.0;102.0917_72.2;110.0964_22.2;112.1136_24.4;113.11_11.1;114.092_149.9 36 83 13 13_CNP0241223 0.6495355824464354 0.7322894308142323 InChI=1S/C7H15NO/c1-3-5-7(8-9)6-4-2/h9H,3-6H2,1-2H3 796.0;796.0;348.0;348.0;448.0;322.0;348.0;222.0;696.0;322.0;348.0;961.0;696.0;1061.0;1161.0;896.0;1161.0;961.0;670.0;770.0;1061.0;896.0;570.0;961.0;670.0;1061.0;348.0;448.0;770.0;670.0;570.0 2 27.0246:[C][C];43.0539:[C]([C])[C];44.0127:N(=[C])[O];55.0551:[C]([C])[C][C];57.021:[C]([C])=N[O];57.07:[C]([C])[C][C];58.0737:[C]([C])[C][C];60.0457:[C]([C])=N[O];67.0538:[C]([C])[C][C][C];69.0702:[C]([C])[C][C][C];70.0722:[C]([C])[C][C]=[N];71.0729:[C]([C])[C][C]=[N];71.086:[C]([C])[C][C][C];74.0603:[C]([C])[C]=N[O];82.0652:[C]([C])[C]C([C])=[N];83.0861:[C]([C])[C][C][C][C];84.0824:[C]([C])[C]C([C])=[N];85.1022:[C]([C])[C][C][C][C];86.0608:[C]([C])[C][C]=N[O];88.077:[C]([C])[C][C]=N[O];94.0728:[C]([C])[C]C([C][C])=[N];95.0634:[C]([C])[C]C([C][C])=[N];96.0885:[C]([C])[C]C([C][C])=[N];98.0691:[C]([C])C([C][C])=N[O];100.0759:[C]([C])[C]C([C])=N[O];101.0797:[C]([C])[C]C([C])=N[O];102.0917:[C]([C])[C]C([C])=N[O];110.0964:[C]([C])[C]C([C][C][C])=[N];112.1136:[C]([C])[C]C([C][C][C])=[N];113.11:[C]([C])[C]C([C][C][C])=[N];114.092:[C]([C])[C]C([C][C])=N[O] 129.1153641 CNP0366648 C7H15NO 27.0246:[C2H4-H]+;43.0539:[C3H7]+;44.0127:[CHNO]+H+;55.0551:[C4H7]+;57.021:[C2H3NO]+;57.07:[C4H7+H]+H+;58.0737:[C4H7+2H]+H+;60.0457:[C2H3NO+2H]+H+;67.0538:[C5H9-2H]+;69.0702:[C5H9]+;70.0722:[C4H6N+H]+H+;71.0729:[C4H6N+2H]+H+;71.086:[C5H9+H]+H+;74.0603:[C3H5NO+2H]+H+;82.0652:[C5H8N]+;83.0861:[C6H11]+;84.0824:[C5H8N+H]+H+;85.1022:[C6H11+H]+H+;86.0608:[C4H8NO]+;88.077:[C4H8NO+H]+H+;94.0728:[C6H10N-2H]+;95.0634:[C6H10N-H]+;96.0885:[C6H10N]+;98.0691:[C5H9NO-H]+;100.0759:[C5H10NO]+;101.0797:[C5H10NO]+H+;102.0917:[C5H10NO+H]+H+;110.0964:[C7H13N-H]+;112.1136:[C7H13N]+H+;113.11:[C7H13N+H]+H+;114.092:[C6H12NO]+ UHFFFAOYSA VLVVDHDKRHWUSQ 574.1594305885715 27.0246_18.9;43.0539_99.9;44.0127_111.0;55.0551_26.1;57.021_9.4;57.07_449.6;58.0737_45.5;60.0457_49.4;67.0538_88.8;69.0702_360.8;70.0722_29.4;71.0729_10.5;71.086_122.1;74.0603_721.5;82.0652_29.4;83.0861_144.3;84.0824_31.6;85.1022_38.3;86.0608_26.6;88.077_11.7;94.0728_9.4;95.0634_21.1;96.0885_51.1;98.0691_12.8;100.0759_416.3;101.0797_20.0;102.0917_72.2;110.0964_22.2;112.1136_24.4;113.11_11.1;114.092_149.9 31 83 13 13_CNP0366648 0.6192340475027828 0.704380853133491 InChI=1S/C7H15NO/c1-6(2)4-5-7(3)8-9/h6,9H,4-5H2,1-3H3 796.0;796.0;696.0;1161.0;796.0;896.0;570.0;796.0;670.0;322.0;348.0;222.0;696.0;322.0;348.0;796.0;670.0;448.0;348.0;348.0;448.0;448.0;770.0;348.0;448.0;961.0;961.0;1061.0;348.0;448.0;770.0;670.0;570.0 2 27.0246:[C][C];39.0224:[C]([C])[C];40.0268:[C]([C])=[N];41.0388:[C]([C])[C];42.0333:[C]([C])=[N];43.0539:[C]([C])[C];44.0127:N(=[C])[O];55.0551:[C][C][C][C];56.0498:C([C])([C])=[N];57.021:[C]([C])=N[O];57.07:[C]([C])([C])[C];58.0737:[C]([C])([C])[C];60.0457:[C]([C])=N[O];70.0722:[C][C][C]([C])[C];71.0729:[C]([C])C([C])=[N];71.086:[C][C][C]([C])[C];74.0603:C([C])([C])=N[O];83.0861:[C]([C][C][C])[C][C];84.0824:[C]([C][C][C])[C][C];85.1022:[C]([C][C][C])[C][C];86.0608:[C]([C])C([C])=N[O];88.077:[C]([C])C([C])=N[O];94.0728:[C]([C][C][C])C([C])=[N];95.0634:[C]([C][C][C])C([C])=[N];96.0885:[C]([C][C][C])C([C])=[N];98.0691:[C]([C][C])C([C])=N[O];100.0759:[C]([C][C])C([C])=N[O];101.0797:[C]([C][C])C([C])=N[O];102.0917:[C]([C][C])C([C])=N[O];110.0964:[C]([C][C]([C])[C])C([C])=[N];112.1136:[C]([C][C]([C])[C])C([C])=[N];113.11:[C]([C][C]([C])[C])C([C])=[N];114.092:[C]([C][C][C])C([C])=N[O] 129.1153641 CNP0165038 C7H15NO 27.0246:[C2H4-H]+;39.0224:[C3H5-2H]+;40.0268:[C2H2N]+;41.0388:[C3H6-H]+;42.0333:[C2H2N+H]+H+;43.0539:[C3H7]+;44.0127:[CHNO]+H+;55.0551:[C4H8-H]+;56.0498:[C3H4N+H]+H+;57.021:[C2H4NO-H]+;57.07:[C4H9]+;58.0737:[C4H9]+H+;60.0457:[C2H4NO+H]+H+;70.0722:[C5H11-H]+;71.0729:[C4H6N+2H]+H+;71.086:[C5H11]+;74.0603:[C3H6NO+H]+H+;83.0861:[C6H11]+;84.0824:[C6H11]+H+;85.1022:[C6H11+H]+H+;86.0608:[C4H8NO]+;88.077:[C4H8NO+H]+H+;94.0728:[C6H10N-2H]+;95.0634:[C6H10N-H]+;96.0885:[C6H10N]+;98.0691:[C5H9NO-H]+;100.0759:[C5H9NO]+H+;101.0797:[C5H9NO+H]+H+;102.0917:[C5H9NO+2H]+H+;110.0964:[C7H13N-H]+;112.1136:[C7H13N]+H+;113.11:[C7H13N+H]+H+;114.092:[C6H12NO]+ UHFFFAOYSA ZVZUNLVAVHYXNI 552.2774090880094 27.0246_18.9;39.0224_55.5;40.0268_10.5;41.0388_116.6;42.0333_24.4;43.0539_99.9;44.0127_111.0;55.0551_26.1;56.0498_19.4;57.021_9.4;57.07_449.6;58.0737_45.5;60.0457_49.4;70.0722_29.4;71.0729_10.5;71.086_122.1;74.0603_721.5;83.0861_144.3;84.0824_31.6;85.1022_38.3;86.0608_26.6;88.077_11.7;94.0728_9.4;95.0634_21.1;96.0885_51.1;98.0691_12.8;100.0759_416.3;101.0797_20.0;102.0917_72.2;110.0964_22.2;112.1136_24.4;113.11_11.1;114.092_149.9 33 83 13 13_CNP0165038 0.6202996255571692 0.6942568901084955 InChI=1S/C7H15NO/c1-6(2)4-5-8-7(3)9/h6H,4-5H2,1-3H3,(H,8,9) 753.0;796.0;696.0;796.0;896.0;665.0;796.0;765.0;713.0;460.0;348.0;360.0;653.0;460.0;1061.0;348.0;753.0;808.0;405.0;348.0;348.0;405.0;405.0;908.0;305.0;1061.0;448.0;713.0;348.0;613.0;448.0;908.0;808.0;708.0 2 27.0246:[C][C];40.0268:[C]([C])=[N];41.0388:[C]([C])[C];42.0333:[C]([C])=[N];43.0182:[C]([C])[O];43.0539:[C]([C])[C];44.0127:[N]=[C][O];44.0493:[C]([C])[N];55.0551:[C][C][C][C];56.0498:[C]([C])=N[C];57.021:C([C])(=[N])[O];57.07:[C]([C])([C])[C];58.0737:[C]([C])([C])[C];60.0457:C([C])(=[N])[O];70.0722:[C][C][C]([C])[C];71.0729:[C]([C])N=[C][C];71.086:[C][C][C]([C])[C];72.0808:[C]([C][C][C])[N];74.0603:C([C])(=N[C])[O];84.0824:[C]([C][C]([C])[C])[N];86.0608:[C]([C])N=C([C])[O];86.0966:[C]([C][C]([C])[C])[N];88.077:[C]([C])N=C([C])[O];94.0728:[C]([C][C][C])N=[C][C];95.0634:[C]([C][C][C])N=[C][C];96.0885:[C]([C][C][C])N=[C][C];98.0691:[C]([C][C])N=C([C])[O];100.0759:[C]([C][C])N=C([C])[O];101.0797:[C]([C][C])N=C([C])[O];102.0917:[C]([C][C])N=C([C])[O];110.0964:[C]([C][C]([C])[C])N=[C][C];112.1136:[C]([C][C]([C])[C])N=[C][C];113.11:[C]([C][C]([C])[C])N=[C][C];114.092:[C]([C][C][C])N=C([C])[O] 129.1153641 CNP0189958 C7H15NO 27.0246:[C2H4-H]+;40.0268:[C2H2N]+;41.0388:[C3H6-H]+;42.0333:[C2H2N+H]+H+;43.0182:[C2H4O-H]+;43.0539:[C3H7]+;44.0127:[CHNO]+H+;44.0493:[C2H4N+H]+H+;55.0551:[C4H8-H]+;56.0498:[C3H4N+H]+H+;57.021:[C2H4NO-H]+;57.07:[C4H9]+;58.0737:[C4H9]+H+;60.0457:[C2H4NO+H]+H+;70.0722:[C5H11-H]+;71.0729:[C4H6N+2H]+H+;71.086:[C5H11]+;72.0808:[C4H8N+H]+H+;74.0603:[C3H6NO+H]+H+;84.0824:[C5H11N-H]+;86.0608:[C4H8NO]+;86.0966:[C5H11N]+H+;88.077:[C4H8NO+H]+H+;94.0728:[C6H10N-2H]+;95.0634:[C6H10N-H]+;96.0885:[C6H10N]+;98.0691:[C5H9NO-H]+;100.0759:[C5H9NO]+H+;101.0797:[C5H9NO+H]+H+;102.0917:[C5H9NO+2H]+H+;110.0964:[C7H13N-H]+;112.1136:[C7H13N]+H+;113.11:[C7H13N+H]+H+;114.092:[C6H12NO]+ UHFFFAOYSA XWDCLPNMPBQWCW 544.3396066274879 27.0246_18.9;40.0268_10.5;41.0388_116.6;42.0333_24.4;43.0182_66.6;43.0539_99.9;44.0127_111.0;44.0493_9.4;55.0551_26.1;56.0498_19.4;57.021_9.4;57.07_449.6;58.0737_45.5;60.0457_49.4;70.0722_29.4;71.0729_10.5;71.086_122.1;72.0808_105.5;74.0603_721.5;84.0824_31.6;86.0608_26.6;86.0966_66.6;88.077_11.7;94.0728_9.4;95.0634_21.1;96.0885_51.1;98.0691_12.8;100.0759_416.3;101.0797_20.0;102.0917_72.2;110.0964_22.2;112.1136_24.4;113.11_11.1;114.092_149.9 34 83 13 13_CNP0189958 0.762885657347595 0.6895428838027606 InChI=1S/C7H15NO/c1-4-8-7(5-9)6(2)3/h5-8H,4H2,1-3H3 796.0;796.0;305.0;305.0;405.0;653.0;348.0;843.0;305.0;743.0;348.0;753.0;796.0;653.0;653.0;696.0;696.0;796.0;853.0;1248.0;753.0;1048.0;753.0;653.0;1148.0;653.0;896.0;1248.0;796.0;348.0;696.0;448.0;1291.0 2 27.0246:[C][C];43.0182:[C][C]=O;43.0539:[C]([C])[C];44.0493:[C]([C])[N];55.0551:[C]([C])([C])[C];56.0498:[C]([C])[N][C];57.021:[C]([C]=O)[N];57.07:[C]([C])([C])[C];58.0658:[C]([C])[N][C];58.0737:[C]([C])[N][C];59.0681:[C]([C])[N][C];60.0457:[C]([C]=O)[N];67.0538:[C]([C])([C])[C][C];69.0346:[C]([C])[C][C]=O;69.0702:[C]([C])([C])[C][C];70.0722:[C]([C])([C])[C][N];71.0729:[C]([C])([C])[C][N];71.086:[C]([C])([C])[C][C];72.0808:[C]([C])([C])[C][N];74.0603:[C]([C]=O)[N][C];82.0652:[C]([C])([C])[C]([C])[N];84.0824:[C]([C])([C])[C][N][C];86.0608:[C]([C])[N][C][C]=O;86.0966:[C]([C])([C])[C][N][C];88.077:[C]([C])[N][C][C]=O;96.0885:[C]([C])([C])[C]([C])[N][C];98.0691:[C]([C])[C]([C]=O)[N][C];100.0759:[C]([C])([C])[C]([C]=O)[N];101.0797:[C]([C])([C])[C]([C]=O)[N];102.0917:[C]([C])([C])[C]([C]=O)[N];112.1136:[C]([C])[N][C]([C])[C]([C])[C];113.11:[C]([C])[N][C]([C])[C]([C])[C];114.092:[C]([C])([C])[C]([C]=O)[N][C] 129.1153641 CNP0204721 C7H15NO 27.0246:[C2H4-H]+;43.0182:[C2H2O]+H+;43.0539:[C3H7]+;44.0493:[C2H6N]+;55.0551:[C4H8-H]+;56.0498:[C3H7N-H]+;57.021:[C2H3NO]+;57.07:[C4H8]+H+;58.0658:[C3H7N]+H+;58.0737:[C3H7N]+H+;59.0681:[C3H7N+H]+H+;60.0457:[C2H3NO+2H]+H+;67.0538:[C5H9-2H]+;69.0346:[C4H6O-H]+;69.0702:[C5H9]+;70.0722:[C4H9N-H]+;71.0729:[C4H9N]+;71.086:[C5H9+H]+H+;72.0808:[C4H9N]+H+;74.0603:[C3H5NO+2H]+H+;82.0652:[C5H10N-2H]+;84.0824:[C5H11N-H]+;86.0608:[C4H8NO]+;86.0966:[C5H11N]+H+;88.077:[C4H8NO+H]+H+;96.0885:[C6H12N-2H]+;98.0691:[C5H9NO-H]+;100.0759:[C5H10NO]+;101.0797:[C5H10NO]+H+;102.0917:[C5H10NO+H]+H+;112.1136:[C7H15N-H]+;113.11:[C7H15N]+;114.092:[C6H12NO]+ UHFFFAOYSA DUIZTLFVTYJRIU 540.6435391131962 27.0246_18.9;43.0182_66.6;43.0539_99.9;44.0493_9.4;55.0551_26.1;56.0498_19.4;57.021_9.4;57.07_449.6;58.0658_40.5;58.0737_45.5;59.0681_8.9;60.0457_49.4;67.0538_88.8;69.0346_11.1;69.0702_360.8;70.0722_29.4;71.0729_10.5;71.086_122.1;72.0808_105.5;74.0603_721.5;82.0652_29.4;84.0824_31.6;86.0608_26.6;86.0966_66.6;88.077_11.7;96.0885_51.1;98.0691_12.8;100.0759_416.3;101.0797_20.0;102.0917_72.2;112.1136_24.4;113.11_11.1;114.092_149.9 33 83 13 13_CNP0204721 0.7406236809510129 0.6844004715997426 InChI=1S/C7H15NO/c9-7-6-8-4-2-1-3-5-8/h9H,1-7H2 665.0;753.0;653.0;653.0;1070.0;753.0;753.0;958.0;460.0;653.0;360.0;460.0;1058.0;753.0;753.0;958.0;653.0;1058.0;753.0;1158.0;610.0;710.0;710.0;610.0;958.0;610.0;1058.0;653.0;753.0;1101.0;305.0;753.0;405.0;653.0;1213.0;448.0 2 27.0246:[C][C];40.0268:[C][C][N];41.0388:[C]([C])[C];42.0333:[C]([C])[N];43.0539:[C]([C])[C];44.0493:[C]([C])[N];55.0551:[C][C][C][C];56.0498:[C]([C])[C][N];57.07:[C][C][C][C];58.0658:[C]([C])[C][N];58.0737:[C][C][C][C];59.0681:[C]([C])[C][N];60.0457:[C]([C][N])[O];61.0482:[C]([C][N])[O];69.0702:[C]([C][C][C])[C];70.0722:[C]([C][C][C])[C];71.0729:[C][C][C][C][N];71.086:[C]([C][C][C])[C];72.0808:[C][C][C][C][N];74.0603:[C]([C][N][C])[O];75.0641:[C]([C][N][C])[O];82.0652:[C][C][C][C][N][C];84.0824:[C]1[C][C][C][N][C]1;86.0608:[C]([C])[N][C][C][O];86.0966:[C]1[C][C][C][N][C]1;88.077:[C]([C])[N][C][C][O];95.0634:[C][C][C][C][N][C][C];96.0885:[C]1[C][C][C]N([C]1)[C];100.0759:[C]([C])[C][N][C][C][O];101.0797:[C]([C])[C][N][C][C][O];102.0917:[C]([C])[C][N][C][C][O];103.0971:[C]([C])[C][N][C][C][O];110.0964:[C]1[C][C][C]N([C]1)[C][C];112.1136:[C]1[C][C][C]N([C]1)[C][C];113.11:[C]1[C][C][C]N([C]1)[C][C];114.092:[C][C][C][C][N][C][C][O] 129.1153641 CNP0303387 C7H15NO 27.0246:[C2H3]+;40.0268:[C2H3N-H]+;41.0388:[C3H6-H]+;42.0333:[C2H4N]+;43.0539:[C3H6]+H+;44.0493:[C2H4N+H]+H+;55.0551:[C4H8-H]+;56.0498:[C3H6N]+;57.07:[C4H8]+H+;58.0658:[C3H6N+H]+H+;58.0737:[C4H8+H]+H+;59.0681:[C3H6N+2H]+H+;60.0457:[C2H5NO]+H+;61.0482:[C2H5NO+H]+H+;69.0702:[C5H10-H]+;70.0722:[C5H10]+;71.0729:[C4H8N]+H+;71.086:[C5H10]+H+;72.0808:[C4H8N+H]+H+;74.0603:[C3H7NO]+H+;75.0641:[C3H7NO+H]+H+;82.0652:[C5H9N-H]+;84.0824:[C5H10N]+;86.0608:[C4H9NO-H]+;86.0966:[C5H10N+H]+H+;88.077:[C4H9NO]+H+;95.0634:[C6H11N-2H]+;96.0885:[C6H11N-H]+;100.0759:[C5H11NO-H]+;101.0797:[C5H11NO]+;102.0917:[C5H11NO]+H+;103.0971:[C5H11NO+H]+H+;110.0964:[C7H13N-H]+;112.1136:[C7H13N]+H+;113.11:[C7H13N+H]+H+;114.092:[C6H13NO-H]+ UHFFFAOYSA KZTWONRVIPPDKH 536.6115753320809 27.0246_18.9;40.0268_10.5;41.0388_116.6;42.0333_24.4;43.0539_99.9;44.0493_9.4;55.0551_26.1;56.0498_19.4;57.07_449.6;58.0658_40.5;58.0737_45.5;59.0681_8.9;60.0457_49.4;61.0482_12.2;69.0702_360.8;70.0722_29.4;71.0729_10.5;71.086_122.1;72.0808_105.5;74.0603_721.5;75.0641_30.5;82.0652_29.4;84.0824_31.6;86.0608_26.6;86.0966_66.6;88.077_11.7;95.0634_21.1;96.0885_51.1;100.0759_416.3;101.0797_20.0;102.0917_72.2;103.0971_17.8;110.0964_22.2;112.1136_24.4;113.11_11.1;114.092_149.9 36 83 13 13_CNP0303387 0.6944651770261119 0.6331346933838519 InChI=1S/C7H15NO/c1-6(9)7(2,3)5-8-4/h8H,5H2,1-4H3 405.0;1091.0;305.0;653.0;753.0;853.0;896.0;796.0;348.0;696.0;843.0;348.0;743.0;305.0;653.0;753.0;853.0;1291.0;796.0;1091.0;753.0;653.0;1191.0;653.0;653.0;1048.0;1048.0;1148.0;348.0;1248.0 2 27.0246:[C][C];40.0268:[C]([C])[C];41.0388:[C]([C])[C];43.0182:[C]([C])=O;43.0539:[C]([C])[C];44.0493:[N]([C])[C];55.0551:[C]([C])([C])[C];57.07:[C]([C])([C])[C];58.0737:[C]([C])([C])[C];67.0538:[C]([C])[C]([C])[C];69.0346:[C]([C])([C])[C]=O;69.0702:[C]([C])[C]([C])[C];70.0722:[C]([C])([C])[C][N];71.0729:[C]([C])([C])[C][N];71.086:[C]([C])[C]([C])[C];72.0808:[C]([C])([C])[C][N];83.0492:C([C])([C])([C])[C]=O;83.0861:[C]([C])C([C])([C])[C];84.0824:[C]([C])C([C])([C])[C];85.1022:[C]([C])C([C])([C])[C];86.0966:[C]([C])([C])[C][N][C];96.0885:[C]([C])C([C])([C])[C][N];97.0643:C([C])(C([C])([C])[C])=O;98.0691:C([C])(C([C])([C])[C])=O;100.0759:C([C])([C])([C][N])[C]=O;101.0797:C([C])([C])([C][N])[C]=O;102.0917:C([C])([C])([C][N])[C]=O;112.1136:[C]([C])C([C])([C])[C][N][C];113.11:[C]([C])C([C])([C])[C][N][C];114.092:C([C])(C([C])([C])[C][N])=O 129.1153641 CNP0433251 C7H15NO 27.0246:[C2H3]+;40.0268:[C3H6-2H]+;41.0388:[C3H6-H]+;43.0182:[C2H3O]+;43.0539:[C3H6]+H+;44.0493:[C2H6N]+;55.0551:[C4H7]+;57.07:[C4H7+H]+H+;58.0737:[C4H7+2H]+H+;67.0538:[C5H9-2H]+;69.0346:[C4H6O-H]+;69.0702:[C5H9]+;70.0722:[C4H9N-H]+;71.0729:[C4H9N]+;71.086:[C5H9+H]+H+;72.0808:[C4H9N]+H+;83.0492:[C5H7O]+;83.0861:[C6H11]+;84.0824:[C6H11]+H+;85.1022:[C6H11+H]+H+;86.0966:[C5H12N]+;96.0885:[C6H12N-2H]+;97.0643:[C6H10O-H]+;98.0691:[C6H10O]+;100.0759:[C5H9NO]+H+;101.0797:[C5H9NO+H]+H+;102.0917:[C5H9NO+2H]+H+;112.1136:[C7H15N-H]+;113.11:[C7H15N]+;114.092:[C6H12NO]+ UHFFFAOYSA QPKSAEVZZQMSER 496.4160886972576 27.0246_18.9;40.0268_10.5;41.0388_116.6;43.0182_66.6;43.0539_99.9;44.0493_9.4;55.0551_26.1;57.07_449.6;58.0737_45.5;67.0538_88.8;69.0346_11.1;69.0702_360.8;70.0722_29.4;71.0729_10.5;71.086_122.1;72.0808_105.5;83.0492_111.0;83.0861_144.3;84.0824_31.6;85.1022_38.3;86.0966_66.6;96.0885_51.1;97.0643_77.7;98.0691_12.8;100.0759_416.3;101.0797_20.0;102.0917_72.2;112.1136_24.4;113.11_11.1;114.092_149.9 30 83 13 13_CNP0433251 0.6991088694177188 0.5828595960256805 InChI=1S/C7H15NO/c1-5(2)7(8-9)6(3)4/h5-6,9H,1-4H3 796.0;796.0;696.0;796.0;896.0;322.0;348.0;222.0;696.0;322.0;348.0;961.0;1061.0;1161.0;670.0;770.0;896.0;961.0;961.0;1061.0;348.0;448.0;770.0;670.0;570.0 2 27.0246:[C][C];43.0539:[C]([C])[C];44.0127:N(=[C])[O];55.0551:[C]([C])([C])[C];57.07:[C]([C])([C])[C];58.0737:[C]([C])([C])[C];70.0722:[C]([C])([C])[C]=[N];71.0729:[C]([C])([C])[C]=[N];74.0603:[C]([C])[C]=N[O];83.0861:[C]([C])[C][C]([C])[C];84.0824:[C]([C])[C][C]([C])[C];85.1022:[C]([C])[C][C]([C])[C];86.0608:[C]([C])([C])[C]=N[O];88.077:[C]([C])([C])[C]=N[O];94.0728:[C]([C])C([C]([C])[C])=[N];95.0634:[C]([C])C([C]([C])[C])=[N];96.0885:[C]([C])C([C]([C])[C])=[N];98.0691:[C]([C])([C])C([C])=N[O];100.0759:[C]([C])([C])C([C])=N[O];101.0797:[C]([C])([C])C([C])=N[O];102.0917:[C]([C])([C])C([C])=N[O];110.0964:[C]([C])([C])C([C]([C])[C])=[N];112.1136:[C]([C])([C])C([C]([C])[C])=[N];113.11:[C]([C])([C])C([C]([C])[C])=[N];114.092:[C]([C])C([C]([C])[C])=N[O] 129.1153641 CNP0192738 C7H15NO 27.0246:[C2H4-H]+;43.0539:[C3H7]+;44.0127:[CHNO]+H+;55.0551:[C4H7]+;57.07:[C4H7+H]+H+;58.0737:[C4H7+2H]+H+;70.0722:[C4H6N+H]+H+;71.0729:[C4H6N+2H]+H+;74.0603:[C3H5NO+2H]+H+;83.0861:[C6H11]+;84.0824:[C6H11]+H+;85.1022:[C6H11+H]+H+;86.0608:[C4H8NO]+;88.077:[C4H8NO+H]+H+;94.0728:[C6H10N-2H]+;95.0634:[C6H10N-H]+;96.0885:[C6H10N]+;98.0691:[C5H9NO-H]+;100.0759:[C5H9NO]+H+;101.0797:[C5H9NO+H]+H+;102.0917:[C5H9NO+2H]+H+;110.0964:[C7H13N-H]+;112.1136:[C7H13N]+H+;113.11:[C7H13N+H]+H+;114.092:[C6H12NO]+ UHFFFAOYSA PULCKIYKBGOTTG 456.9973560796686 27.0246_18.9;43.0539_99.9;44.0127_111.0;55.0551_26.1;57.07_449.6;58.0737_45.5;70.0722_29.4;71.0729_10.5;74.0603_721.5;83.0861_144.3;84.0824_31.6;85.1022_38.3;86.0608_26.6;88.077_11.7;94.0728_9.4;95.0634_21.1;96.0885_51.1;98.0691_12.8;100.0759_416.3;101.0797_20.0;102.0917_72.2;110.0964_22.2;112.1136_24.4;113.11_11.1;114.092_149.9 25 83 13 13_CNP0192738 0.5653288071944698 0.5739198077199112 InChI=1S/C7H15NO/c1-3-5-8(7-9)6-4-2/h7H,3-6H2,1-2H3 753.0;796.0;348.0;348.0;448.0;305.0;843.0;610.0;743.0;348.0;710.0;653.0;610.0;610.0;710.0;853.0;753.0;653.0;653.0;853.0;1291.0;753.0;305.0;653.0;405.0;1291.0 2 27.0246:[C][C];43.0539:[C]([C])[C];44.0127:[N][C]=O;56.0498:[C]([C])[C][N];57.021:[N]([C])[C]=O;58.0658:[C]([C])[C][N];58.0737:[C]([C])[C][N];59.0681:[C]([C])[C][N];60.0457:[N]([C])[C]=O;70.0722:[C]([C])[C][N][C];71.0729:[C]([C])[C][N][C];72.0808:[C]([C])[C][N][C];74.0603:[C]([C])[N][C]=O;82.0652:[C]([C])[C]N([C])[C];84.0824:[C]([C])[C][N][C][C];86.0608:[C]([C])[C][N][C]=O;86.0966:[C]([C])[C][N][C][C];88.077:[C]([C])[C][N][C]=O;96.0885:[C]([C])[C]N([C][C])[C];98.0691:[C]([C])N([C][C])[C]=O;100.0759:[C]([C])[C]N([C])[C]=O;101.0797:[C]([C])[C]N([C])[C]=O;102.0917:[C]([C])[C]N([C])[C]=O;112.1136:[C]([C])[C]N([C][C][C])[C];113.11:[C]([C])[C]N([C][C][C])[C];114.092:[C]([C])[C]N([C][C])[C]=O 129.1153641 CNP0082253 C7H15NO 27.0246:[C2H4-H]+;43.0539:[C3H7]+;44.0127:[CHNO]+H+;56.0498:[C3H7N-H]+;57.021:[C2H3NO]+;58.0658:[C3H7N]+H+;58.0737:[C3H7N]+H+;59.0681:[C3H7N+H]+H+;60.0457:[C2H3NO+2H]+H+;70.0722:[C4H9N-H]+;71.0729:[C4H9N]+;72.0808:[C4H9N]+H+;74.0603:[C3H5NO+2H]+H+;82.0652:[C5H10N-2H]+;84.0824:[C5H11N-H]+;86.0608:[C4H8NO]+;86.0966:[C5H11N]+H+;88.077:[C4H8NO+H]+H+;96.0885:[C6H12N-2H]+;98.0691:[C5H9NO-H]+;100.0759:[C5H10NO]+;101.0797:[C5H10NO]+H+;102.0917:[C5H10NO+H]+H+;112.1136:[C7H15N-H]+;113.11:[C7H15N]+;114.092:[C6H12NO]+ UHFFFAOYSA XFTIKWYXFSNCQF 449.988018586547 27.0246_18.9;43.0539_99.9;44.0127_111.0;56.0498_19.4;57.021_9.4;58.0658_40.5;58.0737_45.5;59.0681_8.9;60.0457_49.4;70.0722_29.4;71.0729_10.5;72.0808_105.5;74.0603_721.5;82.0652_29.4;84.0824_31.6;86.0608_26.6;86.0966_66.6;88.077_11.7;96.0885_51.1;98.0691_12.8;100.0759_416.3;101.0797_20.0;102.0917_72.2;112.1136_24.4;113.11_11.1;114.092_149.9 26 83 13 13_CNP0082253 0.5990646598051039 1.0 InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 348.0;448.0 2 77.0372:[c]1[c][c][c][c][c]1;79.0549:[c]1[c][c][c][c][c]1 104.062600256 CNP0111430 C8H8 77.0372:[C6H5]+;79.0549:[C6H5+H]+H+ UHFFFAOYSA PPBRXRYQALVLMV 262.21082922186247 77.0372_715.9;79.0549_999.0 2 3 148 148_CNP0111430 1.0 0.6696535332309992 InChI=1S/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2 696.0;1224.0 2 77.0372:[c]1[c][c][c][c][c]1;79.0549:[c]([c])c1[C][C][c]1 104.062600256 CNP0344536 C8H8 77.0372:[C6H4]+H+;79.0549:[C6H6]+H+ UHFFFAOYSA UMIVXZPTRXBADB 175.59040823985032 77.0372_715.9;79.0549_999.0 2 3 148 148_CNP0344536 0.7979113790401344 1.0 InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3 1324.0;1324.0;896.0;348.0;1224.0;843.0;348.0 2 65.0388:[c][c]c([C])[c];79.0205:[c]([c])c([c])[C]=O;79.0523:[c]1[c][c][c][c][c]1;91.0539:[c]1[c]c([C])[c][c][c]1;95.0492:[c]([c][c][C])[c][C]=O;103.0548:[c]1[c]c([C])[c][c]c1[C];105.0442:[c]1[c][c][c][c]c1[C]=O 120.057514876 CNP0234694 C8H8O 65.0388:[C5H6-H]+;79.0205:[C5H4O-H]+;79.0523:[C6H4+2H]+H+;91.0539:[C7H7]+;95.0492:[C6H6O]+H+;103.0548:[C8H8-H]+;105.0442:[C7H5O]+ UHFFFAOYSA FXLOVSHXALFLKQ 506.4892849004744 65.0388_199.8;79.0205_481.9;79.0523_240.9;91.0539_246.8;95.0492_252.7;103.0548_646.4;105.0442_999.0 7 8 20 20_CNP0234694 0.9991219651686587 1.0 InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3 1324.0;1324.0;896.0;348.0;1224.0;843.0;348.0 2 65.0388:[c][c][c][c][C];79.0205:[c]([c])[c][c][C]=O;79.0523:[c]1[c][c][c][c][c]1;91.0539:[c]1[c][c]c([C])[c][c]1;95.0492:[c]([c])c([C]=O)[c][C];103.0548:[c]1[c][c]c([C])c([c]1)[C];105.0442:[c]1[c][c][c]c([c]1)[C]=O 120.057514876 CNP0312869 C8H8O 65.0388:[C5H6-H]+;79.0205:[C5H4O-H]+;79.0523:[C6H4+2H]+H+;91.0539:[C7H7]+;95.0492:[C6H6O]+H+;103.0548:[C8H8-H]+;105.0442:[C7H5O]+ UHFFFAOYSA BTFQKIATRPGRBS 506.4892849004744 65.0388_199.8;79.0205_481.9;79.0523_240.9;91.0539_246.8;95.0492_252.7;103.0548_646.4;105.0442_999.0 7 8 20 20_CNP0312869 1.0 1.0 InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3 1324.0;1324.0;896.0;348.0;1224.0;843.0;348.0 2 65.0388:[c]([c])c([C])[c];79.0205:[c]([c])c([c])[C]=O;79.0523:[c]1[c][c][c][c][c]1;91.0539:[c]1[c][c][c][c]c1[C];95.0492:c([C])([c])[c][c][C]=O;103.0548:[c]1[c][c]c([c]c1[C])[C];105.0442:[c]1[c][c]c([c][c]1)[C]=O 120.057514876 CNP0352234 C8H8O 65.0388:[C5H6-H]+;79.0205:[C5H4O-H]+;79.0523:[C6H4+2H]+H+;91.0539:[C7H7]+;95.0492:[C6H6O]+H+;103.0548:[C8H8-H]+;105.0442:[C7H5O]+ UHFFFAOYSA OVWYEQOVUDKZNU 506.4892849004744 65.0388_199.8;79.0205_481.9;79.0523_240.9;91.0539_246.8;95.0492_252.7;103.0548_646.4;105.0442_999.0 7 8 20 20_CNP0352234 0.9988772095466533 0.96085875650287 InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 1224.0;1572.0;448.0;1191.0;1224.0;843.0;348.0 2 65.0388:[c]([c][c][c])[c];79.0205:[c]([c])c([c])[C]=O;79.0523:[c]1[c][c][c][c][c]1;91.0539:[c]1[c][c][c]c([c]1)[C];95.0492:[c]([c])c([c])C([C])=O;103.0548:[c]1[c][c][c]c([c]1)[C][C];105.0442:[c]1[c][c][c]c([c]1)[C]=O 120.057514876 CNP0296349 C8H8O 65.0388:[C5H5]+;79.0205:[C5H3O]+;79.0523:[C6H5+H]+H+;91.0539:[C7H5+H]+H+;95.0492:[C6H6O]+H+;103.0548:[C8H8-H]+;105.0442:[C7H5O]+ UHFFFAOYSA KWOLFJPFCHCOCG 486.6646644714976 65.0388_199.8;79.0205_481.9;79.0523_240.9;91.0539_246.8;95.0492_252.7;103.0548_646.4;105.0442_999.0 7 8 20 20_CNP0296349 0.9829143001175197 0.9570664660427236 InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2 1224.0;1672.0;1224.0;1172.0;448.0;360.0;712.0 2 65.0388:[C](=[C])c([c])[c];79.0205:[c]([c][c])c([c])[O];79.0523:[C](=[C])c([c])[c][c];91.0539:[c]1[c]c([C])[c][c][c]1;95.0492:[c]1[c][c][c][c]c1[O];103.0548:[C](=[C])c1[c][c][c][c][c]1;105.0442:[c]1[c]c([C])[c][c]c1[O] 120.057514876 CNP0075870 C8H8O 65.0388:[C5H5]+;79.0205:[C5H4O-H]+;79.0523:[C6H6]+H+;91.0539:[C7H4+2H]+H+;95.0492:[C6H5O+H]+H+;103.0548:[C8H6]+H+;105.0442:[C7H6O-H]+ UHFFFAOYSA FUGYGGDSWSUORM 484.7439099882033 65.0388_199.8;79.0205_481.9;79.0523_240.9;91.0539_246.8;95.0492_252.7;103.0548_646.4;105.0442_999.0 7 8 20 20_CNP0075870 0.9819254426078617 0.9570664660427236 InChI=1S/C8H8O/c1-2-7-5-3-4-6-8(7)9/h2-6,9H,1H2 1224.0;1672.0;1224.0;1172.0;448.0;360.0;712.0 2 65.0388:[C](=[C])[c][c][c];79.0205:[c]([c])c([c][c])[O];79.0523:[C](=[C])[c][c][c][c];91.0539:[c]1[c][c]c([C])[c][c]1;95.0492:[c]1[c][c][c]c([c]1)[O];103.0548:[C](=[C])c1[c][c][c][c][c]1;105.0442:[c]1[c][c]c([C])c([c]1)[O] 120.057514876 CNP0164207 C8H8O 65.0388:[C5H5]+;79.0205:[C5H4O-H]+;79.0523:[C6H6]+H+;91.0539:[C7H4+2H]+H+;95.0492:[C6H5O+H]+H+;103.0548:[C8H6]+H+;105.0442:[C7H6O-H]+ UHFFFAOYSA JESXATFQYMPTNL 484.7439099882033 65.0388_199.8;79.0205_481.9;79.0523_240.9;91.0539_246.8;95.0492_252.7;103.0548_646.4;105.0442_999.0 7 8 20 20_CNP0164207 0.981729470927126 0.8974213439622383 InChI=1S/C8H8O/c9-8-5-6-3-1-2-4-7(6)8/h1-4,8-9H,5H2 1572.0;2020.0;1572.0;696.0;1224.0;360.0;796.0 2 65.0388:[c]([c][c])[c][c];79.0205:[c]([c])c([c])[C][O];79.0523:[c]([c][c][c][C])[c];91.0539:[c]1[c][c]c([C])[c][c]1;95.0492:[c]([c])c1[c][C][C]1[O];103.0548:[c]1[c][c]c2[C][C]c2[c]1;105.0442:[c]1[c][c][c]c([c]1)[C][O] 120.057514876 CNP0043883 C8H8O 65.0388:[C5H4]+H+;79.0205:[C5H4O-H]+;79.0523:[C6H6]+H+;91.0539:[C7H6]+H+;95.0492:[C6H6O]+H+;103.0548:[C8H6]+H+;105.0442:[C7H6O-H]+ UHFFFAOYSA SKLKSDFOCXHYOO 454.5342947578568 65.0388_199.8;79.0205_481.9;79.0523_240.9;91.0539_246.8;95.0492_252.7;103.0548_646.4;105.0442_999.0 7 8 20 20_CNP0043883 0.9494469228646059 0.8444901724487808 InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2 1224.0;2032.0;448.0;708.0;1224.0;820.0;808.0 2 65.0388:[c]([c][c][c])[c];79.0205:[c]([c])c([c])[C][O];79.0523:[c]1[c][c][c][c][c]1;91.0539:[c]1[c][c][c]c([c]1)[C];95.0492:[c]([c])c([c])[C]1[C]O1;103.0548:[c]1[c][c][c]c([c]1)[C][C];105.0442:[c]1[c][c][c]c([c]1)[C][O] 120.057514876 CNP0154763 C8H8O 65.0388:[C5H5]+;79.0205:[C5H4O-H]+;79.0523:[C6H5+H]+H+;91.0539:[C7H6]+H+;95.0492:[C6H6O]+H+;103.0548:[C8H8-H]+;105.0442:[C7H6O-H]+ UHFFFAOYSA AWMVMTVKBNGEAK 427.7252235490613 65.0388_199.8;79.0205_481.9;79.0523_240.9;91.0539_246.8;95.0492_252.7;103.0548_646.4;105.0442_999.0 7 8 20 20_CNP0154763 0.9233162322888219 0.8308793467808276 InChI=1S/C8H8O/c1-2-3-4-5-6-7-8-9/h2,9H,1,7-8H2 937.0;1172.0;448.0;360.0;712.0 2 65.0388:[C](=[C])C#C[C];91.0539:C([C])#CC#C[C][C];95.0492:C(#[C])C#C[C][C][O];103.0548:[C](=[C])C#CC#C[C][C];105.0442:C([C])#CC#C[C][C][O] 120.057514876 CNP0222782 C8H8O 65.0388:[C5H3+H]+H+;91.0539:[C7H4+2H]+H+;95.0492:[C6H5O+H]+H+;103.0548:[C8H6]+H+;105.0442:[C7H6O-H]+ UHFFFAOYSA AGWFAJXETXIOEE 420.8314861895947 65.0388_199.8;91.0539_246.8;95.0492_252.7;103.0548_646.4;105.0442_999.0 5 8 20 20_CNP0222782 0.916397974805569 0.8079673035137206 InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2 1572.0;1684.0;1572.0;708.0;1224.0;820.0;796.0 2 65.0388:[c][c][c][c][C];79.0205:[c]([c][c])[c][c][O];79.0523:[c]([c][c][c][C])[c];91.0539:[c]1[c][c]c([C])[c][c]1;95.0492:[c]([c])c1[c][C][C]O1;103.0548:[c]1[c][c]c([C][C])[c][c]1;105.0442:[c]1[c][c][c]c([c]1)O[C] 120.057514876 CNP0256577 C8H8O 65.0388:[C5H5]+;79.0205:[C5H4O-H]+;79.0523:[C6H6]+H+;91.0539:[C7H6]+H+;95.0492:[C6H6O]+H+;103.0548:[C8H8-H]+;105.0442:[C7H6O-H]+ UHFFFAOYSA HBEDSQVIWPRPAY 409.22678177962894 65.0388_199.8;79.0205_481.9;79.0523_240.9;91.0539_246.8;95.0492_252.7;103.0548_646.4;105.0442_999.0 7 8 20 20_CNP0256577 0.9060845643130979 0.7996466036525567 InChI=1S/C8H8O/c1-2-4-8-6-9-5-7(8)3-1/h1-4H,5-6H2 1572.0;2032.0;1584.0;708.0;1224.0;820.0;808.0 2 65.0388:[c]([c][c])[c][c];79.0205:[c]([c])c([C][O])[c];79.0523:[c]([c][c])[c][c][C];91.0539:[c]1[c][c][c]c([c]1)[C];95.0492:[c]([c])c1[C]O[C][c]1;103.0548:[c]1[c][c]c([C])c([c]1)[C];105.0442:[c]1[c][c][c]c([c]1)[C][O] 120.057514876 CNP0243831 C8H8O 65.0388:[C5H4]+H+;79.0205:[C5H4O-H]+;79.0523:[C6H6]+H+;91.0539:[C7H6]+H+;95.0492:[C6H6O]+H+;103.0548:[C8H8-H]+;105.0442:[C7H6O-H]+ UHFFFAOYSA SFLGSKRGOWRGBR 405.01243645707655 65.0388_199.8;79.0205_481.9;79.0523_240.9;91.0539_246.8;95.0492_252.7;103.0548_646.4;105.0442_999.0 7 8 20 20_CNP0243831 0.8987896819952435 0.6167642324007887 InChI=1S/C8H8O/c1-2-9-8-6-4-3-5-7-8/h2-7H,1H2 1224.0;1684.0;460.0;460.0;712.0 2 65.0388:[c]([c][c][c])[c];79.0205:[c]([c])c([c][c])[O];79.0523:[c]1[c][c][c][c][c]1;95.0492:[c]1[c][c][c]c([c]1)[O];105.0442:[c]1[c][c][c]c([c]1)O[C] 120.057514876 CNP0076291 C8H8O 65.0388:[C5H5]+;79.0205:[C5H4O-H]+;79.0523:[C6H5+H]+H+;95.0492:[C6H5O+H]+H+;105.0442:[C7H6O-H]+ UHFFFAOYSA NHOGGUYTANYCGQ 312.3844750208655 65.0388_199.8;79.0205_481.9;79.0523_240.9;95.0492_252.7;105.0442_999.0 5 8 20 20_CNP0076291 0.8096572173760125 0.5424368003270194 InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 1224.0;448.0;348.0;1224.0;843.0 2 65.0388:[c]([c][c][c])[c];79.0523:[c]1[c][c][c][c][c]1;91.0539:[c]1[c][c][c]c([c]1)[C];95.0492:[c]([c])c([c])[C][C]=O;103.0548:[c]1[c][c][c]c([c]1)[C][C] 120.057514876 CNP0076950 C8H8O 65.0388:[C5H5]+;79.0523:[C6H5+H]+H+;91.0539:[C7H7]+;95.0492:[C6H6O]+H+;103.0548:[C8H8-H]+ UHFFFAOYSA DTUQWGWMVIHBKE 274.73842710133346 65.0388_199.8;79.0523_240.9;91.0539_246.8;95.0492_252.7;103.0548_646.4 5 8 20 20_CNP0076950 0.7767228268904038 1.0 InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2 620.0;820.0;908.0;272.0;348.0;360.0 2 46.9949:[S][C];49.0103:[S][C];75.0266:[C]([C])S[C];77.0058:[C]([C][O])[S];90.0144:[C]([C][O])S[C];105.0369:[C]([C])S[C][C][O] 122.04015056 CNP0335773 C4H10O2S 46.9949:[CH2S]+H+;49.0103:[CH2S+2H]+H+;75.0266:[C3H4S+2H]+H+;77.0058:[C2H5OS]+;90.0144:[C3H6OS]+;105.0369:[C4H8OS]+H+ UHFFFAOYSA YODZTKMDCQEPHD 287.03217919332366 46.9949_91.6;49.0103_26.6;75.0266_32.5;77.0058_224.8;90.0144_32.5;105.0369_999.0 6 12 149 149_CNP0335773 1.0 1.0 InChI=1S/C5H6N2O/c6-5(8)4-2-1-3-7-4/h1-3,7H,(H2,6,8) 1225.0;348.0;1325.0;448.0;1967.0;1225.0;843.0;305.0;405.0 2 39.0226:[c][c][c];44.013:[N][C]=O;56.0494:[c][c][c][n];68.0495:[c]1[c][c]n[c]1;69.0523:[C]([c]n[c])[N];82.0299:[c]([c])[c]C([N])=O;93.0443:[c]1[c][c]nc1[C][N];94.0288:[c]1[c][c]nc1[C]=O;95.0328:[c]1[c][c]nc1[C]=O 110.048012812 CNP0365861 C5H6N2O 39.0226:[C3H3]+;44.013:[CH2NO]+;56.0494:[C3H4N+H]+H+;68.0495:[C4H4N+H]+H+;69.0523:[C3H4N2]+H+;82.0299:[C4H4NO]+;93.0443:[C5H6N2-H]+;94.0288:[C5H3NO]+H+;95.0328:[C5H3NO+H]+H+ UHFFFAOYSA RLOQBKJCOAXOLR 281.38728465508547 39.0226_20.5;44.013_17.8;56.0494_8.6;68.0495_119.1;69.0523_12.0;82.0299_6.7;93.0443_6.6;94.0288_999.0;95.0328_30.1 9 18 23 23_CNP0365861 1.0 0.6202507349401191 InChI=1S/C5H6N2O/c8-7-4-5-2-1-3-6-5/h1-4,6,8H 1225.0;348.0;1325.0;448.0;1646.0;1225.0;222.0;1326.0;1226.0 2 39.0226:[c][c][c];44.013:N(=[C])[O];56.0494:[c][c][c][n];68.0495:[c]1[c][c]n[c]1;69.0523:[c]([C]=[N])n[c];82.0299:[c]([c])[c][C]=N[O];93.0443:[c]1[c][c]nc1[C]=[N];94.0288:[c]([c][c])[c][C]=N[O];95.0328:[c]([c][c])[c][C]=N[O] 110.048012812 CNP0104313 C5H6N2O 39.0226:[C3H3]+;44.013:[CH2NO]+;56.0494:[C3H4N+H]+H+;68.0495:[C4H4N+H]+H+;69.0523:[C3H2N2+2H]+H+;82.0299:[C4H4NO]+;93.0443:[C5H4N2]+H+;94.0288:[C5H5NO-H]+;95.0328:[C5H5NO]+ UHFFFAOYSA BBRQKFAQWZJCJL 174.53067011012124 39.0226_20.5;44.013_17.8;56.0494_8.6;68.0495_119.1;69.0523_12.0;82.0299_6.7;93.0443_6.6;94.0288_999.0;95.0328_30.1 9 18 23 23_CNP0104313 0.8260675629684332 0.5999685667769781 InChI=1S/C5H6N2O/c1-5-4-7(8)3-2-6-5/h2-4H,1H3 1326.0;1225.0;1324.0;1225.0;1325.0;1673.0;1325.0;707.0;348.0;348.0 2 39.0226:[c]([C])[c];44.013:n([c])=O;56.0494:[c]([C])n[c];68.0495:c([C])([c])n[c];69.0523:c([C])([c])n[c];81.0:[c]([c]n[c])n=O;82.0299:[c]([C])[c]n([c])=O;93.0443:[c]1[c]nc([C])[c]n1;95.0129:[c]1[c]n[c][c]n1=O;95.0328:[c]1[c]n[c][c]n1=O 110.048012812 CNP0086485 C5H6N2O 39.0226:[C3H4-H]+;44.013:[CHNO]+H+;56.0494:[C3H4N+H]+H+;68.0495:[C4H5N]+H+;69.0523:[C4H5N+H]+H+;81.0:[C3H2N2O-H]+;82.0299:[C4H5NO-H]+;93.0443:[C5H6N2-H]+;95.0129:[C4H3N2O]+;95.0328:[C4H3N2O]+ UHFFFAOYSA MLURVXFBKAKBIV 168.8235258837772 39.0226_20.5;44.013_17.8;56.0494_8.6;68.0495_119.1;69.0523_12.0;81.0_16.4;82.0299_6.7;93.0443_6.6;95.0129_301.1;95.0328_30.1 10 18 23 23_CNP0086485 0.7819560096341418 0.59996245203592 InChI=1S/C5H6N2O/c1-5-4-6-2-3-7(5)8/h2-4H,1H3 1326.0;1225.0;1326.0;1225.0;1325.0;1673.0;1325.0;707.0;348.0;348.0 2 39.0226:[c]([C])[c];44.013:n([c])=O;56.0494:[c]([C])[c][n];68.0495:[c]([C])[c]n[c];69.0523:[c]([C])[c]n[c];81.0:[c]([c][n])n([c])=O;82.0299:c([C])([c])n([c])=O;93.0443:[c]1[c]n[c]c([C])n1;95.0129:[c]1[c]n[c][c]n1=O;95.0328:[c]1[c]n[c][c]n1=O 110.048012812 CNP0017992 C5H6N2O 39.0226:[C3H4-H]+;44.013:[CHNO]+H+;56.0494:[C3H4N+H]+H+;68.0495:[C4H5N]+H+;69.0523:[C4H5N+H]+H+;81.0:[C3H2N2O-H]+;82.0299:[C4H5NO-H]+;93.0443:[C5H6N2-H]+;95.0129:[C4H3N2O]+;95.0328:[C4H3N2O]+ UHFFFAOYSA LYVNPPFWRNTXQE 168.8218052733945 39.0226_20.5;44.013_17.8;56.0494_8.6;68.0495_119.1;69.0523_12.0;81.0_16.4;82.0299_6.7;93.0443_6.6;95.0129_301.1;95.0328_30.1 10 18 23 23_CNP0017992 0.7828904974600408 0.5878088863418837 InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3 1674.0;1731.0;1968.0;405.0;1673.0;1325.0;843.0;348.0;348.0 2 44.013:[n][C]=O;56.0494:[c]([c])n[c];68.0495:[C]([C])n([c])[c];69.0523:[c]1[c]n[c]n1;81.0:[n][c]n([c])[C]=O;82.0299:C([C])(n([c])[c])=O;93.0443:[c]1[c]n[c]n1[C][C];95.0129:[c]1[c]n[c]n1[C]=O;95.0328:[c]1[c]n[c]n1[C]=O 110.048012812 CNP0241131 C5H6N2O 44.013:[CNO+H]+H+;56.0494:[C3H3N+2H]+H+;68.0495:[C4H5N]+H+;69.0523:[C3H3N2+H]+H+;81.0:[C3H2N2O-H]+;82.0299:[C4H5NO-H]+;93.0443:[C5H6N2-H]+;95.0129:[C4H3N2O]+;95.0328:[C4H3N2O]+ UHFFFAOYSA VIHYIVKEECZGOU 165.4019464238724 44.013_17.8;56.0494_8.6;68.0495_119.1;69.0523_12.0;81.0_16.4;82.0299_6.7;93.0443_6.6;95.0129_301.1;95.0328_30.1 9 18 23 23_CNP0241131 0.7749168837151976 0.5611811474500988 InChI=1S/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7) 1574.0;1673.0;1574.0;1226.0;448.0;1226.0;843.0;1326.0;1226.0 2 39.0226:[c]([C])[c];56.0494:[c]([C])n[c];68.0495:c([C])([c])n[c];69.033:[C]([C][c][c])=O;69.0523:[c]1[c]n[c]n1;82.0299:[C]([C][c][c][n])=O;93.0443:[C][C]c1[c]n[c]n1;94.0288:[C]([C][c][c]n[c])=O;95.0328:[C]([C][c][c]n[c])=O 110.048012812 CNP0083568 C5H6N2O 39.0226:[C3H3]+;56.0494:[C3H4N+H]+H+;68.0495:[C4H5N]+H+;69.033:[C4H4O]+H+;69.0523:[C3H3N2+H]+H+;82.0299:[C4H4NO]+;93.0443:[C5H6N2-H]+;94.0288:[C5H5NO-H]+;95.0328:[C5H5NO]+ UHFFFAOYSA MQSRGWNVEZRLDK 157.90923928060846 39.0226_20.5;56.0494_8.6;68.0495_119.1;69.033_5.6;69.0523_12.0;82.0299_6.7;93.0443_6.6;94.0288_999.0;95.0328_30.1 9 18 23 23_CNP0083568 0.7602155475192534 0.4903311393935325 InChI=1S/C5H6N2O/c1-8-5-4-6-2-3-7-5/h2-4H,1H3 1685.0;1325.0;1685.0;1325.0;360.0;360.0 2 44.013:[n][c][O];69.0523:[c]([c]n[c])[n];81.0:c([c][n])(n[c])[O];82.0299:c([c])(n[c])O[C];95.0129:[c]1[c]n[c]c(n1)[O];95.0328:[c]1[c]n[c]c(n1)[O] 110.048012812 CNP0003478 C5H6N2O 44.013:[CNO+H]+H+;69.0523:[C3H3N2+H]+H+;81.0:[C3H2N2O-H]+;82.0299:[C4H5NO-H]+;95.0129:[C4H3N2O]+;95.0328:[C4H3N2O]+ UHFFFAOYSA WKSXRWSOSLGSTN 137.97294789578032 44.013_17.8;69.0523_12.0;81.0_16.4;82.0299_6.7;95.0129_301.1;95.0328_30.1 6 18 23 23_CNP0003478 0.7199259421681897 1.0 InChI=1S/C10H7NO/c12-7-8-3-4-10-9(6-8)2-1-5-11-10/h1-7H 2648.0;1673.0;1324.0;2648.0;1573.0;1673.0;348.0;1325.0;448.0;2167.0 2 63.9983:[c]([c][c])[C]=O;77.0377:[c]1[c][c][c][c][c]1;79.0207:[c][c]c([c])[C]=O;95.0502:[c][c]c([c][c])[C]=O;102.0472:[c]([c])c1[c][c][c][c][c]1;103.0542:[c]([c])c1[c][c][c][c][c]1;128.0492:[c]1[c][c]nc2[c][c][c][c]c12;129.045:[c]([c])c1[c]c([c][c][c]1)[C]=O;130.0652:[c]1[c][c]nc2[c][c][c][c]c12;131.0707:[c]1[c]c([c]c([c])c1n[c])[C] 157.052763844 CNP0375851 C10H7NO 63.9983:[C4H2O-2H]+;77.0377:[C6H3+H]+H+;79.0207:[C5H4O-H]+;95.0502:[C6H4O+2H]+H+;102.0472:[C8H5]+H+;103.0542:[C8H5+H]+H+;128.0492:[C9H6N]+;129.045:[C9H6O-H]+;130.0652:[C9H6N+H]+H+;131.0707:[C9H6N+2H]+H+ UHFFFAOYSA VUAOIXANWIFYCU 321.1821215132489 63.9983_146.9;77.0377_66.1;79.0207_308.5;95.0502_161.6;102.0472_82.3;103.0542_97.0;128.0492_117.5;129.045_67.6;130.0652_999.0;131.0707_51.4 10 14 165 165_CNP0375851 1.0 0.987999543658316 InChI=1S/C10H7NO/c12-7-8-5-6-11-10-4-2-1-3-9(8)10/h1-7H 2648.0;1225.0;2448.0;2648.0;1573.0;1673.0;348.0;1325.0;448.0;2167.0 2 63.9983:[c]([C]=O)[c][c];77.0377:[c]1[c][c][c][c][c]1;79.0207:c([c])([C]=O)[c][c];95.0502:[c]([c])[c]c([c])[C]=O;102.0472:[c]1[c][c]c([c][c])[c][c]1;103.0542:[c]1[c][c]c([c][c])[c][c]1;128.0492:[c]1[c][c]c2[c][c][c]nc2[c]1;129.045:[c]1[c][c]c(c([c])[C]=O)[c][c]1;130.0652:[c]1[c][c]c2[c][c][c]nc2[c]1;131.0707:[c]([c])c1c([c])c([c][c]n1)[C] 157.052763844 CNP0294524 C10H7NO 63.9983:[C4H2O-2H]+;77.0377:[C6H4]+H+;79.0207:[C5H3O]+;95.0502:[C6H4O+2H]+H+;102.0472:[C8H5]+H+;103.0542:[C8H5+H]+H+;128.0492:[C9H6N]+;129.045:[C9H6O-H]+;130.0652:[C9H6N+H]+H+;131.0707:[C9H6N+2H]+H+ UHFFFAOYSA MGCGJBXTNWUHQE 317.3277894862997 63.9983_146.9;77.0377_66.1;79.0207_308.5;95.0502_161.6;102.0472_82.3;103.0542_97.0;128.0492_117.5;129.045_67.6;130.0652_999.0;131.0707_51.4 10 14 165 165_CNP0294524 0.9885307726975352 0.9395607700253517 InChI=1S/C10H7NO/c11-6-7-2-1-3-9-8(7)4-5-10(9)12/h1-3H,4-5H2 2120.0;1144.0;1324.0;1324.0;2384.0;1144.0;1044.0;796.0;1586.0;696.0;796.0 2 63.9983:[c]([c])C([C])=O;77.0377:[c]1[c][c][c][c][c]1;79.0207:[C]1[C][c][c]C1=O;95.0502:[C]1[C][c]c([c])C1=O;97.065:[c]([c])[c]C([C][C])=O;102.0472:[c]1[c][c][c]c([C][C])[c]1;103.0542:[c]1[c][c][c]c([C][C])[c]1;128.0492:[c]1[c][c][c]c([C][C])c1C#N;129.045:[c]1[c][c]c([c]c1[C])C([C])=O;130.0652:[c]1[c][c][c]c([C][C])c1C#N;131.0707:[c]1[c][c][c]c([C][C])c1C#N 157.052763844 CNP0178883 C10H7NO 63.9983:[C4H2O-2H]+;77.0377:[C6H3+H]+H+;79.0207:[C5H4O-H]+;95.0502:[C6H5O+H]+H+;97.065:[C6H6O+2H]+H+;102.0472:[C8H7-H]+;103.0542:[C8H7]+;128.0492:[C9H7N-H]+;129.045:[C9H5O]+;130.0652:[C9H7N]+H+;131.0707:[C9H7N+H]+H+ UHFFFAOYSA SCTBWJINDJVNDM 301.7701214073642 63.9983_146.9;77.0377_66.1;79.0207_308.5;95.0502_161.6;97.065_54.4;102.0472_82.3;103.0542_97.0;128.0492_117.5;129.045_67.6;130.0652_999.0;131.0707_51.4 11 14 165 165_CNP0178883 0.9691104553642147 0.1793058072697656 InChI=1S/C7H10O4/c1-4(8)6(5(2)9)7(10)11-3/h8H,1-3H3/p-1 808.0;908.0 2 128.0492:C([C])(C(=[C])C(=O)O[C])=O;129.045:C([C])(C(=[C])C(=O)O[C])=O 157.05063234791 CNP0362390 C7H9O4- 128.0492:[C6H6O3+H]+H+;129.045:[C6H6O3+2H]+H+ UHFFFAOYSA VMTCWQVQKIJLNP 57.58981957854904 128.0492_117.5;129.045_67.6 2 14 165 165_CNP0362390 0.5451231382289543 1.0 InChI=1S/C6H13NO/c1-5(2)3-6(7)4-8/h4-6H,3,7H2,1-2H3 796.0;653.0;796.0;348.0;853.0;753.0;348.0;1191.0;1291.0;448.0;753.0;653.0;853.0;696.0;448.0;1248.0;1148.0;653.0;405.0;843.0;305.0;348.0;348.0 2 41.0386:[C]([C])[C];42.0103:[C][C]=O;42.0355:[C]([C])[N];43.0535:[C]([C])[C];53.0031:[C]([C])[C]=O;57.0335:[C]([C])[C]=O;57.07:[C]([C])([C])[C];58.0663:[C]([C])([C])[N];59.0732:[C]([C])([C])[N];60.0452:[C]([C]=O)[N];67.053:[C]([C])([C])[C][C];69.0701:[C]([C])([C])[C][C];71.0849:[C]([C])([C])[C][C];72.0808:[C]([C])[C][C][N];74.0602:[C]([C])([C]=O)[N];81.07:[C]([C])([C])[C][C][C];82.069:[C]([C])([C])[C][C][C];83.0486:[C]([C])[C][C][C]=O;97.0651:[C]([C])([C])[C][C][C]=O;98.097:[C]([C])([C])[C][C]([C])[N];99.0802:[C]([C])([C])[C][C][C]=O;100.0762:[C]([C])[C][C]([C]=O)[N];101.0784:[C]([C])[C][C]([C]=O)[N] 115.099714036 CNP0334473 C6H13NO 41.0386:[C3H6-H]+;42.0103:[C2HO]+H+;42.0355:[C2H5N-H]+;43.0535:[C3H7]+;53.0031:[C3H3O-2H]+;57.0335:[C3H3O+H]+H+;57.07:[C4H9]+;58.0663:[C3H6N+H]+H+;59.0732:[C3H6N+2H]+H+;60.0452:[C2H4NO+H]+H+;67.053:[C5H8-H]+;69.0701:[C5H8]+H+;71.0849:[C5H8+2H]+H+;72.0808:[C4H9N]+H+;74.0602:[C3H6NO+H]+H+;81.07:[C6H11-2H]+;82.069:[C6H11-H]+;83.0486:[C5H7O]+;97.0651:[C6H10O-H]+;98.097:[C6H13N-H]+;99.0802:[C6H10O]+H+;100.0762:[C5H10NO]+;101.0784:[C5H10NO]+H+ UHFFFAOYSA ZOFRRNUENOHELM 569.0609008316234 41.0386_109.0;42.0103_20.9;42.0355_35.4;43.0535_65.4;53.0031_20.0;57.0335_52.7;57.07_426.8;58.0663_60.8;59.0732_20.0;60.0452_32.7;67.053_21.8;69.0701_42.7;71.0849_154.4;72.0808_64.5;74.0602_472.3;81.07_999.0;82.069_24.5;83.0486_47.2;97.0651_127.1;98.097_75.4;99.0802_31.8;100.0762_326.9;101.0784_42.7 23 30 135594 135594_CNP0334473 1.0 0.9473763345245394 InChI=1S/C6H13NO/c1-3-5(2)6(7)4-8/h4-6H,3,7H2,1-2H3 796.0;753.0;1091.0;696.0;348.0;696.0;796.0;448.0;853.0;653.0;753.0;696.0;896.0;1248.0;1148.0;653.0;405.0;843.0;305.0;348.0;348.0 2 41.0386:[C]([C])[C];42.0103:[C][C]=O;42.0355:[C]([C])[N];43.0535:[C]([C])[C];57.07:[C]([C])[C][C];58.0663:[C]([C])[C][N];59.0732:[C]([C])[C][N];60.0452:[C]([C]=O)[N];67.053:[C]([C])[C]([C])[C];69.0701:[C]([C])[C]([C])[C];71.0849:[C]([C])[C]([C])[C];72.0808:[C]([C])([C])[C][N];74.0602:[C]([C]=O)([C])[N];81.07:[C]([C])[C]([C])[C][C];82.069:[C]([C])[C]([C])[C][C];83.0486:[C]([C])([C])[C][C]=O;97.0651:[C]([C])[C]([C])[C][C]=O;98.097:[C]([C])[C]([C])[C]([C])[N];99.0802:[C]([C])[C]([C])[C][C]=O;100.0762:[C]([C])([C])[C]([C]=O)[N];101.0784:[C]([C])([C])[C]([C]=O)[N] 115.099714036 CNP0141097 C6H13NO 41.0386:[C3H6-H]+;42.0103:[C2O+H]+H+;42.0355:[C2H4N]+;43.0535:[C3H6]+H+;57.07:[C4H9]+;58.0663:[C3H7N]+H+;59.0732:[C3H7N+H]+H+;60.0452:[C2H4NO+H]+H+;67.053:[C5H9-2H]+;69.0701:[C5H9]+;71.0849:[C5H9+H]+H+;72.0808:[C4H9N]+H+;74.0602:[C3H5NO+2H]+H+;81.07:[C6H11-2H]+;82.069:[C6H11-H]+;83.0486:[C5H7O]+;97.0651:[C6H10O-H]+;98.097:[C6H13N-H]+;99.0802:[C6H10O]+H+;100.0762:[C5H10NO]+;101.0784:[C5H10NO]+H+ UHFFFAOYSA QCAAXUQRSHUEHU 539.1148303510957 41.0386_109.0;42.0103_20.9;42.0355_35.4;43.0535_65.4;57.07_426.8;58.0663_60.8;59.0732_20.0;60.0452_32.7;67.053_21.8;69.0701_42.7;71.0849_154.4;72.0808_64.5;74.0602_472.3;81.07_999.0;82.069_24.5;83.0486_47.2;97.0651_127.1;98.097_75.4;99.0802_31.8;100.0762_326.9;101.0784_42.7 21 30 135594 135594_CNP0141097 0.9711125685861557 0.9389119620073918 InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8) 796.0;1061.0;808.0;348.0;348.0;796.0;961.0;348.0;448.0;348.0;448.0;1173.0;973.0;708.0;1161.0;360.0;713.0;348.0;348.0 2 41.0386:[C]([C])[C];42.0103:[C]([C])[O];42.0355:[C]([C])=[N];43.0535:[C]([C])[C];44.0125:[N]=[C][O];55.0545:[C]([C])[C][C];57.0335:[C]([C])[C][O];57.07:[C]([C])[C][C];60.0452:C([C])(=[N])[O];71.0849:[C]([C])[C][C][C];74.0602:[C]([C])C(=[N])[O];79.0542:[C]([C])[C][C][C][C];81.07:[C]([C])[C][C][C][C];82.069:[C]([C])[C][C][C]=[N];83.0486:[C]([C])[C][C][C][O];98.097:[C]([C])[C][C][C][C]=[N];99.0802:[C]([C])[C][C][C][C][O];100.0762:[C]([C])[C][C]C(=[N])[O];101.0784:[C]([C])[C][C]C(=[N])[O] 115.099714036 CNP0077222 C6H13NO 41.0386:[C3H6-H]+;42.0103:[C2H3O-H]+;42.0355:[C2H2N+H]+H+;43.0535:[C3H7]+;44.0125:[CH2NO]+;55.0545:[C4H8-H]+;57.0335:[C3H5O]+;57.07:[C4H9]+;60.0452:[C2H4NO+H]+H+;71.0849:[C5H11]+;74.0602:[C3H6NO+H]+H+;79.0542:[C6H9-2H]+;81.07:[C6H9]+;82.069:[C5H8N]+;83.0486:[C5H9O-2H]+;98.097:[C6H11N]+H+;99.0802:[C6H12O-H]+;100.0762:[C5H10NO]+;101.0784:[C5H10NO]+H+ UHFFFAOYSA ALBYIUDWACNRRB 534.2980869015133 41.0386_109.0;42.0103_20.9;42.0355_35.4;43.0535_65.4;44.0125_99.9;55.0545_63.6;57.0335_52.7;57.07_426.8;60.0452_32.7;71.0849_154.4;74.0602_472.3;79.0542_163.5;81.07_999.0;82.069_24.5;83.0486_47.2;98.097_75.4;99.0802_31.8;100.0762_326.9;101.0784_42.7 19 30 135594 135594_CNP0077222 0.9520552671590553 0.9389119620073918 InChI=1S/C6H13NO/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H2,7,8) 796.0;1061.0;808.0;348.0;348.0;796.0;961.0;348.0;448.0;348.0;448.0;1173.0;973.0;708.0;1161.0;360.0;713.0;348.0;348.0 2 41.0386:[C]([C])[C];42.0103:[C]([C])[O];42.0355:[C]([C])=[N];43.0535:[C]([C])[C];44.0125:[N]=[C][O];55.0545:[C][C][C][C];57.0335:[C]([C])[C][O];57.07:[C]([C])([C])[C];60.0452:C([C])(=[N])[O];71.0849:[C][C][C]([C])[C];74.0602:[C]([C])C(=[N])[O];79.0542:[C]([C][C]([C])[C])[C];81.07:[C]([C][C]([C])[C])[C];82.069:[C]([C][C][C])[C]=[N];83.0486:[C]([C][C][C])[C][O];98.097:[C]([C][C]([C])[C])[C]=[N];99.0802:[C]([C][C]([C])[C])[C][O];100.0762:[C]([C][C][C])C(=[N])[O];101.0784:[C]([C][C][C])C(=[N])[O] 115.099714036 CNP0148296 C6H13NO 41.0386:[C3H6-H]+;42.0103:[C2H3O-H]+;42.0355:[C2H2N+H]+H+;43.0535:[C3H7]+;44.0125:[CH2NO]+;55.0545:[C4H8-H]+;57.0335:[C3H5O]+;57.07:[C4H9]+;60.0452:[C2H4NO+H]+H+;71.0849:[C5H11]+;74.0602:[C3H6NO+H]+H+;79.0542:[C6H9-2H]+;81.07:[C6H9]+;82.069:[C5H8N]+;83.0486:[C5H9O-2H]+;98.097:[C6H11N]+H+;99.0802:[C6H12O-H]+;100.0762:[C5H10NO]+;101.0784:[C5H10NO]+H+ UHFFFAOYSA ACMPWZQOUILVFB 534.2980869015133 41.0386_109.0;42.0103_20.9;42.0355_35.4;43.0535_65.4;44.0125_99.9;55.0545_63.6;57.0335_52.7;57.07_426.8;60.0452_32.7;71.0849_154.4;74.0602_472.3;79.0542_163.5;81.07_999.0;82.069_24.5;83.0486_47.2;98.097_75.4;99.0802_31.8;100.0762_326.9;101.0784_42.7 19 30 135594 135594_CNP0148296 0.9419770726068628 0.9021650006694494 InChI=1S/C6H13NO/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H2,7,8) 796.0;348.0;348.0;796.0;961.0;696.0;896.0;348.0;448.0;1173.0;973.0;708.0;1161.0;360.0;713.0;348.0;348.0 2 41.0386:[C]([C])[C];43.0535:[C]([C])[C];44.0125:[N]=[C][O];55.0545:[C]([C])[C][C];57.0335:[C]([C])[C][O];57.07:[C]([C])[C][C];60.0452:C([C])(=[N])[O];71.0849:[C]([C])[C][C][C];74.0602:[C]([C])C(=[N])[O];79.0542:[C]([C])[C][C]([C])[C];81.07:[C]([C])[C][C]([C])[C];82.069:[C]([C])[C]([C])[C]=[N];83.0486:[C]([C])[C]([C])[C][O];98.097:[C]([C])[C][C]([C])[C]=[N];99.0802:[C]([C])[C][C]([C])[C][O];100.0762:[C]([C])[C]([C])C(=[N])[O];101.0784:[C]([C])[C]([C])C(=[N])[O] 115.099714036 CNP0263004 C6H13NO 41.0386:[C3H6-H]+;43.0535:[C3H7]+;44.0125:[CH2NO]+;55.0545:[C4H8-H]+;57.0335:[C3H5O]+;57.07:[C4H8]+H+;60.0452:[C2H3NO+2H]+H+;71.0849:[C5H11]+;74.0602:[C3H6NO+H]+H+;79.0542:[C6H9-2H]+;81.07:[C6H9]+;82.069:[C5H8N]+;83.0486:[C5H9O-2H]+;98.097:[C6H11N]+H+;99.0802:[C6H12O-H]+;100.0762:[C5H10NO]+;101.0784:[C5H10NO]+H+ UHFFFAOYSA NTLKAXQBFYZMAH 513.386827979719 41.0386_109.0;43.0535_65.4;44.0125_99.9;55.0545_63.6;57.0335_52.7;57.07_426.8;60.0452_32.7;71.0849_154.4;74.0602_472.3;79.0542_163.5;81.07_999.0;82.069_24.5;83.0486_47.2;98.097_75.4;99.0802_31.8;100.0762_326.9;101.0784_42.7 17 30 135594 135594_CNP0263004 0.921805058443159 0.8887814759042076 InChI=1S/C6H13NO/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H2,7,8) 796.0;1061.0;808.0;696.0;348.0;796.0;348.0;448.0;348.0;896.0;1173.0;973.0;708.0;1161.0;360.0;713.0;348.0;348.0 2 41.0386:[C]([C])[C];42.0103:[C]([C])[O];42.0355:[C]([C])=[N];43.0535:[C]([C])[C];44.0125:[N]=[C][O];55.0545:[C]([C])([C])[C];57.07:[C]([C])[C][C];60.0452:C([C])(=[N])[O];71.0849:[C]([C])[C]([C])[C];74.0602:[C][C]C(=[N])[O];79.0542:[C]([C])[C]([C])[C][C];81.07:[C]([C])[C]([C])[C][C];82.069:[C]([C])([C])[C][C]=[N];83.0486:[C]([C])([C])[C][C][O];98.097:[C]([C])[C]([C])[C][C]=[N];99.0802:[C]([C])[C]([C])[C][C][O];100.0762:[C]([C])([C])[C]C(=[N])[O];101.0784:[C]([C])([C])[C]C(=[N])[O] 115.099714036 CNP0105662 C6H13NO 41.0386:[C3H6-H]+;42.0103:[C2H3O-H]+;42.0355:[C2H2N+H]+H+;43.0535:[C3H6]+H+;44.0125:[CH2NO]+;55.0545:[C4H8-H]+;57.07:[C4H9]+;60.0452:[C2H4NO+H]+H+;71.0849:[C5H11]+;74.0602:[C3H5NO+2H]+H+;79.0542:[C6H9-2H]+;81.07:[C6H9]+;82.069:[C5H8N]+;83.0486:[C5H9O-2H]+;98.097:[C6H11N]+H+;99.0802:[C6H12O-H]+;100.0762:[C5H10NO]+;101.0784:[C5H10NO]+H+ UHFFFAOYSA SIMLCFANWCDGAF 505.7707873205081 41.0386_109.0;42.0103_20.9;42.0355_35.4;43.0535_65.4;44.0125_99.9;55.0545_63.6;57.07_426.8;60.0452_32.7;71.0849_154.4;74.0602_472.3;79.0542_163.5;81.07_999.0;82.069_24.5;83.0486_47.2;98.097_75.4;99.0802_31.8;100.0762_326.9;101.0784_42.7 18 30 135594 135594_CNP0105662 0.9144582563867398 0.8536208859138017 InChI=1S/C6H13NO/c8-5-6-3-1-2-4-7-6/h6-8H,1-5H2 1001.0;753.0;753.0;653.0;753.0;753.0;653.0;653.0;753.0;653.0;1013.0;958.0;1058.0;653.0;653.0;1170.0;970.0;448.0;360.0;710.0;753.0;653.0 2 39.0231:[C]([C])[C];41.0386:[C]([C])[C];42.0355:[C]([C])[N];43.0535:[C]([C])[C];55.0545:[C]([C][C])[C];57.0335:[C]([C])[C][O];57.07:[C]([C][C])[C];58.0663:[C]([C])[C][N];59.0732:[C]([C])[C][N];60.0452:[C]([C][O])[N];67.053:[C][C][C][C][C];69.0701:[C]([C][C][C])[C];71.0849:[C]([C][C][C])[C];72.0808:[C]([C][C])[C][N];74.0602:[C]([C])([C][O])[N];79.0542:[C]([C][C][C][C])[C];81.07:[C]([C][C][C][C])[C];82.069:[C]1[C][C][C][N][C]1;98.097:[C]1[C][C][C]([C])[N][C]1;99.0802:[C]([C][C][C][C][O])[C];100.0762:[C][C][C][C]([C][O])[N];101.0784:[C][C][C][C]([C][O])[N] 115.099714036 CNP0335046 C6H13NO 39.0231:[C3H3]+;41.0386:[C3H6-H]+;42.0355:[C2H5N-H]+;43.0535:[C3H6]+H+;55.0545:[C4H8-H]+;57.0335:[C3H6O-H]+;57.07:[C4H8]+H+;58.0663:[C3H7N]+H+;59.0732:[C3H7N+H]+H+;60.0452:[C2H5NO]+H+;67.053:[C5H7]+;69.0701:[C5H9]+;71.0849:[C5H9+H]+H+;72.0808:[C4H9N]+H+;74.0602:[C3H7NO]+H+;79.0542:[C6H9-2H]+;81.07:[C6H9]+;82.069:[C5H9N-H]+;98.097:[C6H11N]+H+;99.0802:[C6H12O-H]+;100.0762:[C5H11NO-H]+;101.0784:[C5H11NO]+ UHFFFAOYSA PRAYXGYYVXRDDW 485.7622703067964 39.0231_118.1;41.0386_109.0;42.0355_35.4;43.0535_65.4;55.0545_63.6;57.0335_52.7;57.07_426.8;58.0663_60.8;59.0732_20.0;60.0452_32.7;67.053_21.8;69.0701_42.7;71.0849_154.4;72.0808_64.5;74.0602_472.3;79.0542_163.5;81.07_999.0;82.069_24.5;98.097_75.4;99.0802_31.8;100.0762_326.9;101.0784_42.7 22 30 135594 135594_CNP0335046 0.9248855862790627 0.8520345145662652 InChI=1S/C6H13NO/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H2,7,8) 796.0;696.0;348.0;796.0;696.0;896.0;348.0;896.0;1173.0;973.0;708.0;1161.0;360.0;713.0;348.0;348.0 2 41.0386:[C]([C])[C];43.0535:[C]([C])[C];44.0125:[N]=[C][O];55.0545:[C]([C])[C][C];57.07:[C]([C])[C][C];60.0452:C([C])(=[N])[O];71.0849:[C]([C])[C][C][C];74.0602:[C]([C])C(=[N])[O];79.0542:[C]([C])[C]([C][C])[C];81.07:[C]([C])[C]([C][C])[C];82.069:[C]([C])[C]([C])[C]=[N];83.0486:[C]([C])[C]([C])[C][O];98.097:[C]([C])[C]([C][C])[C]=[N];99.0802:[C]([C])[C]([C][C])[C][O];100.0762:[C]([C])[C]([C])C(=[N])[O];101.0784:[C]([C])[C]([C])C(=[N])[O] 115.099714036 CNP0189423 C6H13NO 41.0386:[C3H6-H]+;43.0535:[C3H6]+H+;44.0125:[CH2NO]+;55.0545:[C4H8-H]+;57.07:[C4H8]+H+;60.0452:[C2H3NO+2H]+H+;71.0849:[C5H11]+;74.0602:[C3H5NO+2H]+H+;79.0542:[C6H9-2H]+;81.07:[C6H9]+;82.069:[C5H8N]+;83.0486:[C5H9O-2H]+;98.097:[C6H11N]+H+;99.0802:[C6H12O-H]+;100.0762:[C5H10NO]+;101.0784:[C5H10NO]+H+ UHFFFAOYSA QVEMWYGBLHQEAK 484.8595283987138 41.0386_109.0;43.0535_65.4;44.0125_99.9;55.0545_63.6;57.07_426.8;60.0452_32.7;71.0849_154.4;74.0602_472.3;79.0542_163.5;81.07_999.0;82.069_24.5;83.0486_47.2;98.097_75.4;99.0802_31.8;100.0762_326.9;101.0784_42.7 16 30 135594 135594_CNP0189423 0.8829481161200715 0.8244182246443057 InChI=1S/C6H13NO/c1-5(8)4-6(2,3)7/h4,7H2,1-3H3 853.0;653.0;448.0;796.0;753.0;653.0;348.0;753.0;348.0;348.0;348.0;1248.0;1148.0;653.0;405.0;843.0;305.0;348.0;348.0 2 39.0231:[C]([C])[C];41.0386:[C]([C])[C];42.0103:[C]([C])=O;42.0355:[C]([C])[N];43.0535:[C]([C])[C];55.0545:[C]([C])([C])[C];57.0335:C([C])([C])=O;57.07:[C]([C])([C])[C];58.0663:[C]([C])([C])[N];59.0732:[C]([C])([C])[N];72.0808:C([C])([C])([C])[N];81.07:[C]([C])[C][C]([C])[C];82.069:[C]([C])[C][C]([C])[C];83.0486:[C]([C][C]([C])[C])=O;97.0651:C([C])([C][C]([C])[C])=O;98.097:[C]([C])[C]C([C])([C])[N];99.0802:C([C])([C][C]([C])[C])=O;100.0762:[C]([C]C([C])([C])[N])=O;101.0784:[C]([C]C([C])([C])[N])=O 115.099714036 CNP0308677 C6H13NO 39.0231:[C3H5-2H]+;41.0386:[C3H5]+;42.0103:[C2H3O-H]+;42.0355:[C2H5N-H]+;43.0535:[C3H5+H]+H+;55.0545:[C4H7]+;57.0335:[C3H5O]+;57.07:[C4H7+H]+H+;58.0663:[C3H8N]+;59.0732:[C3H8N]+H+;72.0808:[C4H10N]+;81.07:[C6H11-2H]+;82.069:[C6H11-H]+;83.0486:[C5H7O]+;97.0651:[C6H10O-H]+;98.097:[C6H13N-H]+;99.0802:[C6H10O]+H+;100.0762:[C5H10NO]+;101.0784:[C5H10NO]+H+ UHFFFAOYSA CQTRUFMMCCOKTA 469.1441775780962 39.0231_118.1;41.0386_109.0;42.0103_20.9;42.0355_35.4;43.0535_65.4;55.0545_63.6;57.0335_52.7;57.07_426.8;58.0663_60.8;59.0732_20.0;72.0808_64.5;81.07_999.0;82.069_24.5;83.0486_47.2;97.0651_127.1;98.097_75.4;99.0802_31.8;100.0762_326.9;101.0784_42.7 19 30 135594 135594_CNP0308677 0.8843375309677025 0.6937960724922263 InChI=1S/C6H13NO/c1-5(2)6(4-8)7-3/h4-7H,1-3H3 653.0;796.0;348.0;653.0;753.0;1191.0;1291.0;853.0;1248.0;1048.0;1148.0;653.0;448.0;1248.0;405.0;843.0;305.0;305.0 2 42.0103:[C][C]=O;42.0355:[N]([C])[C];43.0535:[C]([C])[C];55.0545:[C]([C])([C])[C];57.07:[C]([C])([C])[C];58.0663:[C]([C])[N][C];59.0732:[C]([C])[N][C];60.0452:[C]([C]=O)[N];67.053:[C]([C])([C])[C][C];69.0701:[C]([C])([C])[C][C];71.0849:[C]([C])([C])[C][C];72.0808:[C]([C])([C])[C][N];74.0602:[C]([C]=O)[N][C];82.069:[C]([C])([C])[C]([C])[N];83.0486:[C]([C])([C])[C][C]=O;98.097:[C]([C])([C])[C]([C])[N][C];100.0762:[C]([C])([C])[C]([C]=O)[N];101.0784:[C]([C])([C])[C]([C]=O)[N] 115.099714036 CNP0413057 C6H13NO 42.0103:[C2HO]+H+;42.0355:[C2H5N-H]+;43.0535:[C3H7]+;55.0545:[C4H7]+;57.07:[C4H7+H]+H+;58.0663:[C3H6N+H]+H+;59.0732:[C3H6N+2H]+H+;60.0452:[C2H3NO+2H]+H+;67.053:[C5H9-2H]+;69.0701:[C5H9]+;71.0849:[C5H9+H]+H+;72.0808:[C4H9N]+H+;74.0602:[C3H6NO+H]+H+;82.069:[C5H10N-2H]+;83.0486:[C5H8O-H]+;98.097:[C6H13N-H]+;100.0762:[C5H10NO]+;101.0784:[C5H10NO]+H+ UHFFFAOYSA BWMRKZGGMCOFCY 394.8122180058685 42.0103_20.9;42.0355_35.4;43.0535_65.4;55.0545_63.6;57.07_426.8;58.0663_60.8;59.0732_20.0;60.0452_32.7;67.053_21.8;69.0701_42.7;71.0849_154.4;72.0808_64.5;74.0602_472.3;82.069_24.5;83.0486_47.2;98.097_75.4;100.0762_326.9;101.0784_42.7 18 30 135594 135594_CNP0413057 0.8061726399195877 0.6599443180714557 InChI=1S/C6H13NO/c1-7(8)5-3-2-4-6-7/h2-6H2,1H3 753.0;1360.0;653.0;710.0;753.0;653.0;1260.0;1360.0;653.0;710.0;610.0;1260.0;653.0;1112.0;707.0;305.0;305.0 2 41.0386:[C]([C])[C];42.0355:[N]([C])[C];43.0535:[C]([C])[C];44.0125:N([C])=O;55.0545:[C][C][C][C];57.07:[C][C][C][C];58.0663:[C]([C])[N][C];59.0732:[C]([C])[N][C];60.0452:[N]([C])([C])=O;69.0701:[C]([C][C][C])[C];71.0849:[C]([C][C][C])[C];72.0808:[C]([C])[C][N][C];74.0602:[C]([C])[N]([C])=O;82.069:[C]1[C][C][C][N][C]1;98.097:[C]1[C][C][C]N([C])[C]1;100.0762:[C]1[C][C][C][N]([C]1)=O;101.0784:[C]1[C][C][C][N]([C]1)=O 115.099714036 CNP0052569 C6H13NO 41.0386:[C3H6-H]+;42.0355:[C2H5N-H]+;43.0535:[C3H6]+H+;44.0125:[CH3NO-H]+;55.0545:[C4H8-H]+;57.07:[C4H8]+H+;58.0663:[C3H7N]+H+;59.0732:[C3H7N+H]+H+;60.0452:[C2H5NO]+H+;69.0701:[C5H10-H]+;71.0849:[C5H10]+H+;72.0808:[C4H9N]+H+;74.0602:[C3H7NO]+H+;82.069:[C5H10N-2H]+;98.097:[C6H13N-H]+;100.0762:[C5H10NO]+;101.0784:[C5H10NO]+H+ UHFFFAOYSA VTGXVUQXDHXADV 375.548508140454 41.0386_109.0;42.0355_35.4;43.0535_65.4;44.0125_99.9;55.0545_63.6;57.07_426.8;58.0663_60.8;59.0732_20.0;60.0452_32.7;69.0701_42.7;71.0849_154.4;72.0808_64.5;74.0602_472.3;82.069_24.5;98.097_75.4;100.0762_326.9;101.0784_42.7 17 30 135594 135594_CNP0052569 0.7653190017184861 0.6469837049963519 InChI=1S/C6H13NO/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8) 753.0;765.0;348.0;653.0;305.0;1061.0;1161.0;405.0;613.0;448.0;708.0;360.0;348.0;348.0 2 41.0386:[C]([C])[C];42.0355:[C]([C])=[N];43.0535:[C]([C])[C];44.0125:[N]=[C][O];57.07:[C]([C])[C][C];58.0663:[C]([C])[C][N];59.0732:[C]([C])[C][N];60.0452:C([C])(=[N])[O];72.0808:[C]([C])[C][C][N];74.0602:C([C])(=N[C])[O];82.069:[C]([C])[C]N=[C][C];98.097:[C]([C])[C][C]N=[C][C];100.0762:[C]([C])[C]N=C([C])[O];101.0784:[C]([C])[C]N=C([C])[O] 115.099714036 CNP0029542 C6H13NO 41.0386:[C3H6-H]+;42.0355:[C2H2N+H]+H+;43.0535:[C3H7]+;44.0125:[CHNO]+H+;57.07:[C4H9]+;58.0663:[C3H6N+H]+H+;59.0732:[C3H6N+2H]+H+;60.0452:[C2H4NO+H]+H+;72.0808:[C4H9N]+H+;74.0602:[C3H6NO+H]+H+;82.069:[C5H8N]+;98.097:[C6H11N]+H+;100.0762:[C5H10NO]+;101.0784:[C5H10NO]+H+ UHFFFAOYSA GYLDXXLJMRTVSS 368.1731299886053 41.0386_109.0;42.0355_35.4;43.0535_65.4;44.0125_99.9;57.07_426.8;58.0663_60.8;59.0732_20.0;60.0452_32.7;72.0808_64.5;74.0602_472.3;82.069_24.5;98.097_75.4;100.0762_326.9;101.0784_42.7 14 30 135594 135594_CNP0029542 0.7582381954837601 0.6469837049963519 InChI=1S/C6H13NO/c1-5(2)4-7-6(3)8/h5H,4H2,1-3H3,(H,7,8) 753.0;765.0;348.0;653.0;305.0;1061.0;1161.0;405.0;613.0;448.0;708.0;360.0;348.0;348.0 2 41.0386:[C]([C])[C];42.0355:[C]([C])=[N];43.0535:[C]([C])[C];44.0125:[N]=[C][O];57.07:[C]([C])([C])[C];58.0663:[C]([C])[C][N];59.0732:[C]([C])[C][N];60.0452:C([C])(=[N])[O];72.0808:[C]([C])([C])[C][N];74.0602:C([C])(=N[C])[O];82.069:[C]([C])[C]N=[C][C];98.097:[C]([C])([C])[C]N=[C][C];100.0762:[C]([C])[C]N=C([C])[O];101.0784:[C]([C])[C]N=C([C])[O] 115.099714036 CNP0330824 C6H13NO 41.0386:[C3H6-H]+;42.0355:[C2H2N+H]+H+;43.0535:[C3H7]+;44.0125:[CHNO]+H+;57.07:[C4H9]+;58.0663:[C3H6N+H]+H+;59.0732:[C3H6N+2H]+H+;60.0452:[C2H4NO+H]+H+;72.0808:[C4H9N]+H+;74.0602:[C3H6NO+H]+H+;82.069:[C5H8N]+;98.097:[C6H11N]+H+;100.0762:[C5H10NO]+;101.0784:[C5H10NO]+H+ UHFFFAOYSA VDQMVRFHUYAKJL 368.1731299886053 41.0386_109.0;42.0355_35.4;43.0535_65.4;44.0125_99.9;57.07_426.8;58.0663_60.8;59.0732_20.0;60.0452_32.7;72.0808_64.5;74.0602_472.3;82.069_24.5;98.097_75.4;100.0762_326.9;101.0784_42.7 14 30 135594 135594_CNP0330824 0.7534163389965333 0.6329509785158237 InChI=1S/C6H13NO/c1-8-5-6-3-2-4-7-6/h6-7H,2-5H2,1H3 1013.0;753.0;1113.0;753.0;653.0;958.0;753.0;1058.0;653.0;753.0;1113.0;970.0;1070.0;448.0;653.0;460.0;1170.0;710.0;360.0;360.0 2 39.0231:[C]([C])[C];41.0386:[C][C][C];42.0103:[C][C][O];42.0355:[C]([C])[N];43.0535:[C][C][C];55.0545:[C]([C][C])[C];57.0335:[C][C]O[C];57.07:[C]([C][C])[C];58.0663:[C][C][C][N];59.0732:[C][C][C][N];60.0452:[C]([C][O])[N];67.053:[C]([C][C])[C][C];69.0701:[C]([C][C])[C][C];72.0808:[C]1[C][C][N][C]1;74.0602:[C]([C]O[C])[N];82.069:[C]1[C][C][N][C]1[C];83.0486:[C]([C][C])[C][C][O];99.0802:[C]([C][C])[C][C]O[C];100.0762:[C]1[C][C][N][C]1[C][O];101.0784:[C]1[C][C][N][C]1[C][O] 115.099714036 CNP0414825 C6H13NO 39.0231:[C3H3]+;41.0386:[C3H6-H]+;42.0103:[C2H3O-H]+;42.0355:[C2H5N-H]+;43.0535:[C3H6]+H+;55.0545:[C4H7]+;57.0335:[C3H6O-H]+;57.07:[C4H7+H]+H+;58.0663:[C3H7N]+H+;59.0732:[C3H7N+H]+H+;60.0452:[C2H4NO+H]+H+;67.053:[C5H7]+;69.0701:[C5H7+H]+H+;72.0808:[C4H8N+H]+H+;74.0602:[C3H7NO]+H+;82.069:[C5H9N-H]+;83.0486:[C5H9O-2H]+;99.0802:[C6H12O-H]+;100.0762:[C5H10NO]+;101.0784:[C5H10NO]+H+ UHFFFAOYSA CHPRFKYDQRKRRK 360.1876540164721 39.0231_118.1;41.0386_109.0;42.0103_20.9;42.0355_35.4;43.0535_65.4;55.0545_63.6;57.0335_52.7;57.07_426.8;58.0663_60.8;59.0732_20.0;60.0452_32.7;67.053_21.8;69.0701_42.7;72.0808_64.5;74.0602_472.3;82.069_24.5;83.0486_47.2;99.0802_31.8;100.0762_326.9;101.0784_42.7 20 30 135594 135594_CNP0414825 0.7981549094880253 0.54429190545719 InChI=1S/C6H13NO/c1-5(2)7(4)6(3)8/h5H,1-4H3 305.0;405.0;405.0;305.0;1248.0;843.0;610.0;305.0;710.0;305.0;810.0 2 42.0103:[C]([C])=O;43.0535:[C]([C])[C];58.0663:[C]([C])([C])[N];59.0732:[C]([C])([C])[N];60.0452:C([C])([N])=O;72.0808:[C]([C])([C])[N][C];74.0602:C([C])([N][C])=O;82.069:[C]([C])([C])[N][C][C];98.097:[C]([C])([C])N([C])[C][C];100.0762:[C]([C])([C])[N]C([C])=O;101.0784:[C]([C])([C])[N]C([C])=O 115.099714036 CNP0111110 C6H13NO 42.0103:[C2H3O-H]+;43.0535:[C3H7]+;58.0663:[C3H7N]+H+;59.0732:[C3H7N+H]+H+;60.0452:[C2H3NO+2H]+H+;72.0808:[C4H10N]+;74.0602:[C3H6NO+H]+H+;82.069:[C5H10N-2H]+;98.097:[C6H13N-H]+;100.0762:[C5H10NO]+;101.0784:[C5H10NO]+H+ UHFFFAOYSA SJCBWLJRMCOJEC 309.7352420348293 42.0103_20.9;43.0535_65.4;58.0663_60.8;59.0732_20.0;60.0452_32.7;72.0808_64.5;74.0602_472.3;82.069_24.5;98.097_75.4;100.0762_326.9;101.0784_42.7 11 30 135594 135594_CNP0111110 0.6991171903519704 0.4702875897482228 InChI=1S/C6H13NO/c1-2-7-3-5-8-6-4-7/h2-6H2,1H3 665.0;1058.0;710.0;1268.0;753.0;820.0;653.0;348.0;753.0;348.0;1070.0 2 42.0355:[C]([C])[N];57.0335:[C]([C])O[C];58.0663:[C]([C])[N][C];59.0732:[C]([C])[N][C];60.0452:[C]([C][N])[O];72.0808:[C]([C])[N][C][C];74.0602:[C]([C][N])O[C];82.069:[C][C]N([C])[C][C];98.097:[C]([C])N([C][C])[C][C];100.0762:[C]1[C]N([C])[C][C]O1;101.0784:[C]1[C]N([C])[C][C]O1 115.099714036 CNP0382188 C6H13NO 42.0355:[C2H5N-H]+;57.0335:[C3H6O-H]+;58.0663:[C3H7N]+H+;59.0732:[C3H7N+H]+H+;60.0452:[C2H4NO+H]+H+;72.0808:[C4H9N]+H+;74.0602:[C3H6NO+H]+H+;82.069:[C5H10N-2H]+;98.097:[C6H13N-H]+;100.0762:[C5H10NO]+;101.0784:[C5H10NO]+H+ UHFFFAOYSA HVCNXQOWACZAFN 267.6222794720566 42.0355_35.4;57.0335_52.7;58.0663_60.8;59.0732_20.0;60.0452_32.7;72.0808_64.5;74.0602_472.3;82.069_24.5;98.097_75.4;100.0762_326.9;101.0784_42.7 11 30 135594 135594_CNP0382188 0.6653291808407855 1.0 InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11) 653.0;1439.0;696.0;653.0;753.0;653.0;360.0 2 70.0653:[C]1[C][C][N][C]1;82.0647:[C]1[C][C]N([C]1)[C];98.0599:[C]1[C][C]N([C]1)[C]=O;112.0764:[C]1[C][C]N([C]1)C([C])=O;125.0611:[C]1[C][C][N][C]1C(=N[C])[O];127.0874:[C]1[C][C][N][C]1C(=N[C])[O];137.0701:[C]1[C][C]N2[C]1[C]=N[C]C2=O 154.07422756 CNP0241783 C7H10N2O2 70.0653:[C4H7N]+H+;82.0647:[C5H7N]+H+;98.0599:[C5H7NO]+H+;112.0764:[C6H9NO]+H+;125.0611:[C6H10N2O-H]+;127.0874:[C6H10N2O]+H+;137.0701:[C7H8N2O]+H+ UHFFFAOYSA OWOHLURDBZHNGG 356.72557172256273 70.0653_333.0;82.0647_170.7;98.0599_137.4;112.0764_174.8;125.0611_179.0;127.0874_999.0;137.0701_174.8 7 10 52 52_CNP0241783 1.0 0.9706034336944914 InChI=1S/C7H10N2O2/c1-5-4-6(10)9(3)7(11)8(5)2/h4H,1-3H3 653.0;1353.0;610.0;1760.0;1553.0;710.0;610.0;843.0 2 70.0653:c([C])([c])n[C];82.0647:[c]([C])[c][c]n[C];98.0599:[c]([C])[c]c(n[C])=O;99.0911:[c]([C])n([C])[c]n[C];112.0764:[c]([C])[c][c]n([C])c=O;125.0611:c([C])([c]c(n[C])=O)n[C];127.0874:c([C])([c]c(n[C])=O)n[C];137.0701:c1([C])[c][c]n([C])c(n1[C])=O 154.07422756 CNP0301894 C7H10N2O2 70.0653:[C4H7N]+H+;82.0647:[C5H7N]+H+;98.0599:[C5H7NO]+H+;99.0911:[C5H9N2+H]+H+;112.0764:[C6H7NO+2H]+H+;125.0611:[C6H10N2O-H]+;127.0874:[C6H10N2O]+H+;137.0701:[C7H10N2O-H]+ UHFFFAOYSA GRDXZRWCQWDLPG 346.23906480054995 70.0653_333.0;82.0647_170.7;98.0599_137.4;99.0911_170.7;112.0764_174.8;125.0611_179.0;127.0874_999.0;137.0701_174.8 8 10 52 52_CNP0301894 0.9967657430414477 0.9428535634750072 InChI=1S/C7H10N2O2/c8-7(11)6(10)4-5-2-1-3-9-5/h4,10H,1-3H2,(H2,8,11) 448.0;612.0;1101.0;1466.0;448.0;1213.0;1596.0;360.0 2 70.0653:[C]1[C][C]N=[C]1;82.0647:[C]1[C][C]N=C1[C];98.0599:[C]([C])C([C]=[C][O])=[N];99.0911:[C]([C][C])[C][C]=[C][O];112.0764:[C]1[C][C]N=C1[C]=[C][O];125.0611:[C]([C])C([C]=[C]C([N])=O)=[N];127.0874:[C]([C])C([C]=C([C][N])[O])=[N];137.0701:[C]1[C][C]N=C1[C]=[C]C([N])=O 154.07422756 CNP0103747 C7H10N2O2 70.0653:[C4H6N+H]+H+;82.0647:[C5H7N]+H+;98.0599:[C5H6NO+H]+H+;99.0911:[C6H8O+2H]+H+;112.0764:[C6H8NO+H]+H+;125.0611:[C6H6N2O+2H]+H+;127.0874:[C6H8N2O+2H]+H+;137.0701:[C7H8N2O]+H+ UHFFFAOYSA HHIIEDKCAKFDBZ 336.3399764812776 70.0653_333.0;82.0647_170.7;98.0599_137.4;99.0911_170.7;112.0764_174.8;125.0611_179.0;127.0874_999.0;137.0701_174.8 8 10 52 52_CNP0103747 0.96655125784655 0.9259188547742756 InChI=1S/C7H10N2O2/c1-8-4-6(3-7(10)11)9(2)5-8/h4-5H,3H2,1-2H3 1673.0;853.0;1574.0;1685.0;1673.0;1786.0;765.0;1685.0;460.0 2 70.0653:[c]([C])n([C])[c];79.0216:[c]1[c][n+][c]n1[C];82.0647:c([C])([c])n([C])[c];98.0599:[c]([C][C]=O)n([C])[c];99.0911:[c]([C])n([C])[c][n+][C];112.0764:c([C][C]=O)([c])n([C])[c];125.0611:c1([C][C]=O)[c][n+][c]n1[C];127.0874:[c]([C][C]=O)n([C])[c][n+][C];137.0701:c1([C][C]=O)[c][n+]([C])[c]n1[C] 154.07422756 CNP0085975 C7H10N2O2 70.0653:[C4H6N+H]+H+;79.0216:[C4H5N2-2H]+;82.0647:[C5H7N]+H+;98.0599:[C5H6NO+H]+H+;99.0911:[C5H9N2+H]+H+;112.0764:[C6H7NO+2H]+H+;125.0611:[C6H7N2O+H]+H+;127.0874:[C6H9N2O+H]+H+;137.0701:[C7H10N2O-H]+ UHFFFAOYSA CTFKNZVGQKKLAP 330.298932838054 70.0653_333.0;79.0216_790.9;82.0647_170.7;98.0599_137.4;99.0911_170.7;112.0764_174.8;125.0611_179.0;127.0874_999.0;137.0701_174.8 9 10 52 52_CNP0085975 0.9630224563994306 0.917322336916408 InChI=1S/C7H10N2O2/c1-5-4-8(2)7(11)9(3)6(5)10/h4H,1-3H3 653.0;1353.0;610.0;1553.0;710.0;610.0;843.0 2 70.0653:[c]([C])[c]n[C];82.0647:c([C])([c])[c]n[C];98.0599:c([C])([c])c(n[C])=O;112.0764:c([C])([c])[c]n([C])c=O;125.0611:c([C])([c]n[C])c(n[C])=O;127.0874:c([C])([c]n[C])c(n[C])=O;137.0701:c1([C])[c]n([C])c(n([C])[c]1)=O 154.07422756 CNP0233790 C7H10N2O2 70.0653:[C4H7N]+H+;82.0647:[C5H7N]+H+;98.0599:[C5H7NO]+H+;112.0764:[C6H7NO+2H]+H+;125.0611:[C6H10N2O-H]+;127.0874:[C6H10N2O]+H+;137.0701:[C7H10N2O-H]+ UHFFFAOYSA BHWQEVXICGSHEW 327.2323350903829 70.0653_333.0;82.0647_170.7;98.0599_137.4;112.0764_174.8;125.0611_179.0;127.0874_999.0;137.0701_174.8 7 10 52 52_CNP0233790 0.9621497448560501 0.9065192993361224 InChI=1S/C7H10N2O2/c1-6(4-7(10)11)9-3-2-8-5-9/h2-3,5-6H,4H2,1H3,(H,10,11) 1574.0;796.0;1573.0;1685.0;1774.0;1785.0;1191.0;2068.0;360.0 2 70.0653:[C]([C])([C])n[c];79.0216:[c]1[c]n[c]n1[C];82.0647:[C]([C])([C])n([c])[c];98.0599:[C]([C])([C][C]=O)n[c];99.0911:[c]([c][n])n[C]([C])[C];112.0764:[C]([C])([C][C]=O)n([c])[c];125.0611:[c]1[c]n[c]n1[C][C][C][O];127.0874:[C]([C])([C][C][O])n([c])[c][n];137.0701:[c]1[c]n[c]n1[C]([C])[C][C]=O 154.07422756 CNP0362977 C7H10N2O2 70.0653:[C4H7N]+H+;79.0216:[C4H4N2-H]+;82.0647:[C5H7N]+H+;98.0599:[C5H6NO+H]+H+;99.0911:[C5H8N2+2H]+H+;112.0764:[C6H7NO+2H]+H+;125.0611:[C6H7N2O+H]+H+;127.0874:[C6H9N2O+H]+H+;137.0701:[C7H8N2O]+H+ UHFFFAOYSA HLJDXGSNNOEKJD 323.3786153332153 70.0653_333.0;79.0216_790.9;82.0647_170.7;98.0599_137.4;99.0911_170.7;112.0764_174.8;125.0611_179.0;127.0874_999.0;137.0701_174.8 9 10 52 52_CNP0362977 0.9506245514701787 0.902584547360768 InChI=1S/C7H10N2O2/c1-4-6(7(10)11)5(2)9(3)8-4/h1-3H3,(H,10,11) 1785.0;1569.0;1773.0;1470.0;1581.0;1324.0;1965.0;1148.0;1965.0;360.0 2 63.9982:[c]([C])[c][C]=O;70.0653:c([C])([c])n[C];79.0216:c([C])([c])n([C])[n];82.0647:c([C])([c][c][C])[n];98.0599:c([C])([c][C]=O)n[C];99.0911:[c]([C])nn([C])[c][C];112.0764:c([C])(c([c][C])[C][O])[n];125.0611:c1([C])c(c([C])nn1)[C][O];127.0874:[c]([C])c(c([C])n[C])[C][O];137.0701:c1([C])c(c([C])n([C])n1)[C]=O 154.07422756 CNP0432021 C7H10N2O2 63.9982:[C4H2O-2H]+;70.0653:[C4H5N+2H]+H+;79.0216:[C4H5N2-2H]+;82.0647:[C5H6N+H]+H+;98.0599:[C5H5NO+2H]+H+;99.0911:[C5H9N2+H]+H+;112.0764:[C6H7NO+2H]+H+;125.0611:[C6H7N2O+H]+H+;127.0874:[C7H10NO+2H]+H+;137.0701:[C7H8N2O]+H+ UHFFFAOYSA NOIOGQJFLIPRBI 321.9749886852204 63.9982_137.4;70.0653_333.0;79.0216_790.9;82.0647_170.7;98.0599_137.4;99.0911_170.7;112.0764_174.8;125.0611_179.0;127.0874_999.0;137.0701_174.8 10 10 52 52_CNP0432021 0.9524311137795817 0.8654626177461329 InChI=1S/C7H10N2O2/c1-5(7(10)11)2-6-3-8-4-9-6/h3-5H,2H2,1H3,(H,8,9)(H,10,11) 1673.0;1785.0;1573.0;1685.0;1774.0;1785.0;1191.0;2068.0;360.0 2 70.0653:[C]([C])[C][c][n];79.0216:[C]([C])([C][c])[C]=O;82.0647:[C]([C])[C][c]n[c];98.0599:[C]([C])([C][c][n])[C]=O;99.0911:[C]([C])[C]c([c][n])[n];112.0764:[C]([C])([C][c]n[c])[C]=O;125.0611:[C]([C]c1[c]n[c]n1)[C][O];127.0874:[C]([C])([C][c]n[c][n])[C][O];137.0701:[C]([C])([C]c1[c]n[c]n1)[C]=O 154.07422756 CNP0226071 C7H10N2O2 70.0653:[C4H6N+H]+H+;79.0216:[C5H5O-2H]+;82.0647:[C5H7N]+H+;98.0599:[C5H6NO+H]+H+;99.0911:[C5H8N2+2H]+H+;112.0764:[C6H7NO+2H]+H+;125.0611:[C6H7N2O+H]+H+;127.0874:[C6H9N2O+H]+H+;137.0701:[C7H8N2O]+H+ UHFFFAOYSA ROVDFZZNEMZWJY 308.732647119995 70.0653_333.0;79.0216_790.9;82.0647_170.7;98.0599_137.4;99.0911_170.7;112.0764_174.8;125.0611_179.0;127.0874_999.0;137.0701_174.8 9 10 52 52_CNP0226071 0.9281162401534228 0.7900484004941456 InChI=1S/C7H10N2O2/c1-11-7(10)3-2-6-4-8-5-9-6/h4-5H,2-3H2,1H3,(H,8,9) 1673.0;1686.0;1574.0;1785.0;2169.0;1968.0;1203.0;2068.0;843.0 2 70.0653:[C][C][c]n[c];79.0216:[C]([C][c][c])[C]=O;82.0647:[C][C]c([c])n[c];98.0599:[C]([C][c]n[c])[C]=O;99.0911:[C]([C][c][c])[C]O[C];112.0764:[C]([C][c]n[c])[C]O[C];125.0611:[C]([C]c1[c]n[c]n1)[C][O];127.0874:[C]([C][c]n[c][n])[C]O[C];137.0701:[C]([C]c1[c]n[c]n1)[C]O[C] 154.07422756 CNP0181741 C7H10N2O2 70.0653:[C4H6N+H]+H+;79.0216:[C5H4O-H]+;82.0647:[C5H7N]+H+;98.0599:[C5H5NO+2H]+H+;99.0911:[C6H8O+2H]+H+;112.0764:[C6H9NO]+H+;125.0611:[C6H7N2O+H]+H+;127.0874:[C6H9N2O+H]+H+;137.0701:[C7H10N2O-H]+ UHFFFAOYSA YFEPBWKUBQUBKL 281.8304673547703 70.0653_333.0;79.0216_790.9;82.0647_170.7;98.0599_137.4;99.0911_170.7;112.0764_174.8;125.0611_179.0;127.0874_999.0;137.0701_174.8 9 10 52 52_CNP0181741 0.8812277375118843 0.7583867216777744 InChI=1S/C7H10N2O2/c1-5-4-6(7(10)11-3)8-9(5)2/h4H,1-3H3 1021.0;753.0;1370.0;1965.0;1148.0;1965.0;843.0 2 70.0653:c([C])([c])n[C];79.0216:c1([C])[c][c]nn1;82.0647:c([C])([c][c])n[C];112.0764:[c]([C])[c]c([C]O[C])[n];125.0611:c1([C])[c]c([C]O[C])nn1;127.0874:c([C])([c][c][C]O[C])n[C];137.0701:c1([C])[c]c([C]O[C])nn1[C] 154.07422756 CNP0041377 C7H10N2O2 70.0653:[C4H7N]+H+;79.0216:[C4H4N2-H]+;82.0647:[C5H7N]+H+;112.0764:[C6H7NO+2H]+H+;125.0611:[C6H7N2O+H]+H+;127.0874:[C7H10NO+2H]+H+;137.0701:[C7H10N2O-H]+ UHFFFAOYSA WOBRRDCECRRRGS 270.5359368773041 70.0653_333.0;79.0216_790.9;82.0647_170.7;112.0764_174.8;125.0611_179.0;127.0874_999.0;137.0701_174.8 7 10 52 52_CNP0041377 0.861608589528464 0.6905172374993254 InChI=1S/C7H10N2O2/c1-5-4-6(2)9(8-5)7(10)11-3/h4H,1-3H3 753.0;1022.0;1764.0;1191.0;1965.0;843.0 2 79.0216:[c]1[c]c([C])nn1;82.0647:c([C])([c][c][C])[n];98.0599:c([C])([c])n[C]O[C];125.0611:[c]1[c]c([C])n([C]O[C])n1;127.0874:[c]([C])[c]c([C])n[C]O[C];137.0701:c1([C])[c]c([C])n([C]O[C])n1 154.07422756 CNP0064291 C7H10N2O2 79.0216:[C4H4N2-H]+;82.0647:[C5H7N]+H+;98.0599:[C5H7NO]+H+;125.0611:[C6H7N2O+H]+H+;127.0874:[C7H10NO+2H]+H+;137.0701:[C7H10N2O-H]+ UHFFFAOYSA HUEYZDMZZGVKRW 246.32515633123148 79.0216_790.9;82.0647_170.7;98.0599_137.4;125.0611_179.0;127.0874_999.0;137.0701_174.8 6 10 52 52_CNP0064291 0.8188931561256976 0.6610700964041 InChI=1S/C7H10N2O2/c1-2-11-7(10)3-6-4-8-5-9-6/h4-5H,2-3H2,1H3,(H,8,9) 1774.0;1786.0;2169.0;1968.0;1191.0;2068.0;843.0 2 70.0653:c([C])([c])n[c];98.0599:c([C][C]=O)([c])n[c];99.0911:[C]([C])O[C][C][c][c];112.0764:[C]([C])O[C][C][c]n[c];125.0611:c1([C][C]O[C])[c]n[c]n1;127.0874:[C]([C])O[C][C][c]n[c][n];137.0701:[C]([C])O[C][C]c1[c]n[c]n1 154.07422756 CNP0326437 C7H10N2O2 70.0653:[C4H5N+2H]+H+;98.0599:[C5H5NO+2H]+H+;99.0911:[C6H8O+2H]+H+;112.0764:[C6H9NO]+H+;125.0611:[C6H7N2O+H]+H+;127.0874:[C6H9N2O+H]+H+;137.0701:[C7H10N2O-H]+ UHFFFAOYSA SCAZVAQQRCZSRZ 235.82060808844224 70.0653_333.0;98.0599_137.4;99.0911_170.7;112.0764_174.8;125.0611_179.0;127.0874_999.0;137.0701_174.8 7 10 52 52_CNP0326437 0.8020356926504605 0.6556701884235919 InChI=1S/C7H10N2O2/c1-6(10)8-3-4-9(5-8)7(2)11/h3-4H,5H2,1-2H3 1553.0;1353.0;610.0;1191.0;1553.0;843.0 2 70.0653:[C](=[C])[N][C][C];82.0647:[C](=[C])N([C])[C][C];98.0599:[C](=[C])N([C])C([C])=O;125.0611:[C]1=[C]N([C]N1C([C])=O)[C];127.0874:[C](=[C][N][C][C])[N]C([C])=O;137.0701:[C]1=[C]N([C]N1C([C])=O)[C][C] 154.07422756 CNP0031955 C7H10N2O2 70.0653:[C4H5N+2H]+H+;82.0647:[C5H7N]+H+;98.0599:[C5H7NO]+H+;125.0611:[C6H7N2O+H]+H+;127.0874:[C6H8N2O+2H]+H+;137.0701:[C7H10N2O-H]+ UHFFFAOYSA ZNGLGDQSOCSILT 233.89432282684623 70.0653_333.0;82.0647_170.7;98.0599_137.4;125.0611_179.0;127.0874_999.0;137.0701_174.8 6 10 52 52_CNP0031955 0.7878107763052692 1.0 InChI=1S/C6H6O2/c1-2-5-3-4-6(7)8-5/h2-4H,1H3 1068.0;712.0;708.0;348.0 2 79.021:[C](=[C][C]=[C])[C]=O;81.0002:[C]1=[C][C]OC1=O;83.0488:[C]([C])=C([C]=[C])[O];95.0131:[C]1=[C]C(=[C])OC1=O 110.036779432 CNP0289286 C6H6O2 79.021:[C5H3O]+;81.0002:[C4H2O2-H]+;83.0488:[C5H6O]+H+;95.0131:[C5H3O2]+ UHFFFAOYSA UBTPQJCPHOHKMF 312.18921851444543 79.021_107.0;81.0002_374.6;83.0488_121.3;95.0131_999.0 4 10 53 53_CNP0289286 0.9525425809082576 0.9611219189283868 InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3 1091.0;1672.0;448.0;348.0 2 79.021:[c]1[c][c]oc1[C];81.0002:c([c])([C]=O)o[c];83.0488:[c]1[c]c([C])o[c]1;95.0131:[c]1[c][c]oc1[C]=O 110.036779432 CNP0142902 C6H6O2 79.021:[C5H3O]+;81.0002:[C4H2O2-H]+;83.0488:[C5H5O+H]+H+;95.0131:[C5H3O2]+ UHFFFAOYSA OUDFNZMQXZILJD 300.05190076735727 79.021_107.0;81.0002_374.6;83.0488_121.3;95.0131_999.0 4 10 53 53_CNP0142902 1.0 0.9487606170474976 InChI=1S/C6H6O2/c1-5-4-6(7)2-3-8-5/h2-4H,1H3 1068.0;1408.0;696.0;348.0 2 79.021:[c][c]c([c][c])=O;81.0002:[c]([c]c=O)o[c];83.0488:[c]([c])oc([C])[c];95.0131:[c]1[c]c([c][c]o1)=O 110.036779432 CNP0179458 C6H6O2 79.021:[C5H3O]+;81.0002:[C4H2O2-H]+;83.0488:[C5H6O]+H+;95.0131:[C5H3O2]+ UHFFFAOYSA NQOJWZRPLXJDPX 296.19283559334133 79.021_107.0;81.0002_374.6;83.0488_121.3;95.0131_999.0 4 10 53 53_CNP0179458 0.9189611683253666 0.9070912271188342 InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3 1091.0;1672.0;1455.0;348.0 2 79.021:[c]1[c][c]oc1[C];81.0002:c([c])([C]=O)o[c];83.0488:[c]([c])[c]C([C])=O;95.0131:[c]1[c][c]oc1[C]=O 110.036779432 CNP0350272 C6H6O2 79.021:[C5H3O]+;81.0002:[C4H2O2-H]+;83.0488:[C5H5O+H]+H+;95.0131:[C5H3O2]+ UHFFFAOYSA IEMMBWWQXVXBEU 283.18410131553816 79.021_107.0;81.0002_374.6;83.0488_121.3;95.0131_999.0 4 10 53 53_CNP0350272 0.9394992480912667 0.7749188349768869 InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-2H,3-4H2 1539.0;796.0;696.0;796.0 2 79.021:[C](=[C][C])C([C])=O;81.0002:[C](=[C][C]=O)[C]=O;83.0488:[C](=[C])C([C][C])=O;95.0131:[C](=[C][C]=O)C([C])=O 110.036779432 CNP0076081 C6H6O2 79.021:[C5H4O-H]+;81.0002:[C4H2O2-H]+;83.0488:[C5H6O]+H+;95.0131:[C5H4O2-H]+ UHFFFAOYSA GPMMYQITJVUZAT 241.9213055035588 79.021_107.0;81.0002_374.6;83.0488_121.3;95.0131_999.0 4 10 53 53_CNP0076081 0.8002181238900329 0.1358584722427799 InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H 1584.0;1324.0 2 79.021:[c]([c])c([c][c])[O];83.0488:[c]([c][c])[c][c][O] 110.036779432 CNP0143972 C6H6O2 79.021:[C5H3O]+;83.0488:[C5H5O+H]+H+ UHFFFAOYSA YCIMNLLNPGFGHC 42.41355027803995 79.021_107.0;83.0488_121.3 2 10 53 53_CNP0143972 0.40751564036669463 0.1358584722427799 InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H 1584.0;1324.0 2 79.021:[c]([c][c])c([c])[O];83.0488:[c]([c])c([c][c])[O] 110.036779432 CNP0246516 C6H6O2 79.021:[C5H3O]+;83.0488:[C5H5O+H]+H+ UHFFFAOYSA QIGBRXMKCJKVMJ 42.41355027803995 79.021_107.0;83.0488_121.3 2 10 53 53_CNP0246516 0.40838081392712283 0.1270863929406403 InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H 448.0 2 83.0488:[C]([C]=[C])=[C][C]=O 110.036779432 CNP0204128 C6H6O2 83.0488:[C5H5O+H]+H+ UHFFFAOYSA NDCAAPXLWRAESY 39.67500169595824 83.0488_121.3 1 10 53 53_CNP0204128 0.39394773729116433 1.0 InChI=1S/C5H5NO2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7) 1355.0;348.0;2198.0;448.0;1729.0;1529.0;1629.0;843.0;305.0;405.0;1324.0 2 39.0234:[c][c][c];44.0134:[N][C]=O;68.0498:[c]([c])[c][C][N];69.034:[c]1[c][c]o[c]1;78.9844:c([c])([C]=O)o[c];81.0008:c([c])([C]=O)o[c];83.0136:c([c])([C]=O)o[c];94.0285:[c]1[c][c]oc1[C][N];95.013:[c]1[c][c]oc1[C]=O;96.0161:[c]1[c][c]oc1[C]=O;97.0168:c([c])(C([N])=O)o[c] 111.0320284 CNP0268469 C5H5NO2 39.0234:[C3H3]+;44.0134:[CH2NO]+;68.0498:[C4H4N+H]+H+;69.034:[C4H3O+H]+H+;78.9844:[C4HO2-2H]+;81.0008:[C4HO2]+;83.0136:[C4HO2+H]+H+;94.0285:[C5H5NO-H]+;95.013:[C5H2O2]+H+;96.0161:[C5H2O2+H]+H+;97.0168:[C4H4NO2-H]+ UHFFFAOYSA TVFIYRKPCACCNL 292.2931518172363 39.0234_6.2;44.0134_9.1;68.0498_10.2;69.034_13.3;78.9844_8.9;81.0008_15.3;83.0136_12.2;94.0285_35.7;95.013_999.0;96.0161_51.0;97.0168_4.7 11 16 61 61_CNP0268469 1.0 0.7311892739860817 InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7) 1396.0;1256.0;1760.0;917.0;360.0;710.0;610.0;1017.0 2 39.0234:[c][c][c];68.0498:[c]([c])n[c][c];69.034:[c]([c])c([c])[O];83.0136:c([c])(c([c])[O])=O;94.0285:[c]1[c]c([c][c]n1)=O;95.013:[c][c]c(c([c])[O])=O;96.0161:[c][c]c(c([c])[O])=O;97.0168:c([c])(c([c][n])[O])=O 111.0320284 CNP0258387 C5H5NO2 39.0234:[C3H2]+H+;68.0498:[C4H3N+2H]+H+;69.034:[C4H3O+H]+H+;83.0136:[C4H3O2]+;94.0285:[C5H3NO]+H+;95.013:[C5H4O2-H]+;96.0161:[C5H4O2]+;97.0168:[C4H4NO2-H]+ UHFFFAOYSA ZCUUVWCJGRQCMZ 213.72161746834857 39.0234_6.2;68.0498_10.2;69.034_13.3;83.0136_12.2;94.0285_35.7;95.013_999.0;96.0161_51.0;97.0168_4.7 8 16 61 61_CNP0258387 0.8536760951286999 0.5651043292558895 InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) 1225.0;2068.0;1225.0;360.0;1326.0;1226.0;1324.0 2 39.0234:[c][c][c];69.034:[c]([c])[c][C][O];83.0136:[c]([c])[c]C([O])=O;94.0285:[c]1[c][c]nc1[C]=O;95.013:[c]([c][c])[c]C([O])=O;96.0161:[c]([c][c])[c]C([O])=O;97.0168:c([c])(C([O])=O)n[c] 111.0320284 CNP0331002 C5H5NO2 39.0234:[C3H3]+;69.034:[C4H3O+H]+H+;83.0136:[C4H3O2]+;94.0285:[C5H3NO]+H+;95.013:[C5H4O2-H]+;96.0161:[C5H4O2]+;97.0168:[C4H4NO2-H]+ UHFFFAOYSA WRHZVMBBRYBTKZ 165.1761255037692 39.0234_6.2;69.034_13.3;83.0136_12.2;94.0285_35.7;95.013_999.0;96.0161_51.0;97.0168_4.7 7 16 61 61_CNP0331002 0.8052040484293962 0.5646156073198524 InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8) 1673.0;2068.0;1225.0;360.0;1326.0;1226.0;1324.0 2 39.0234:[c]([c])[c];69.034:c([c])([c])[C][O];83.0136:c([c])([c])C(=O)[O];94.0285:[c]1[c]c([c]n1)[C]=O;95.013:[c][c]c([c])C(=O)[O];96.0161:[c][c]c([c])C(=O)[O];97.0168:[c]([c]n[c])C(=O)[O] 111.0320284 CNP0207521 C5H5NO2 39.0234:[C3H+H]+H+;69.034:[C4H3O+H]+H+;83.0136:[C4H3O2]+;94.0285:[C5H3NO]+H+;95.013:[C5H4O2-H]+;96.0161:[C5H4O2]+;97.0168:[C4H4NO2-H]+ UHFFFAOYSA DOYOPBSXEIZLRE 165.0332754287227 39.0234_6.2;69.034_13.3;83.0136_12.2;94.0285_35.7;95.013_999.0;96.0161_51.0;97.0168_4.7 7 16 61 61_CNP0207521 0.786922126650109 0.3278732367521178 InChI=1S/C5H5NO2/c1-3-2-4(7)6-5(3)8/h2H,1H3,(H,6,7,8) 796.0;653.0;1213.0;653.0;1366.0;1266.0;360.0;348.0;348.0 2 39.0234:[C]([C])=[C];44.0134:[N]=[C][O];68.0498:[C]([C])=[C][C]=[N];69.034:C([C])(=[C])[C]=O;81.0008:[C](=[C][C][O])[C]=O;83.0136:[C](=[C][C][O])[C]=O;94.0285:C1([C])=[C][C]=NC1=O;96.0161:[C]1=[C]C(=NC1=O)[O];97.0168:[C]1=[C]C(=NC1=O)[O] 111.0320284 CNP0134947 C5H5NO2 39.0234:[C3H4-H]+;44.0134:[CHNO]+H+;68.0498:[C4H3N+2H]+H+;69.034:[C4H4O]+H+;81.0008:[C4H2O2-H]+;83.0136:[C4H2O2]+H+;94.0285:[C5H3NO]+H+;96.0161:[C4H2NO2]+;97.0168:[C4H2NO2]+H+ UHFFFAOYSA ZLPORNPZJNRGCO 95.83510176679545 39.0234_6.2;44.0134_9.1;68.0498_10.2;69.034_13.3;81.0008_15.3;83.0136_12.2;94.0285_35.7;96.0161_51.0;97.0168_4.7 9 16 61 61_CNP0134947 0.6341308799712477 0.2791243642051696 InChI=1S/C5H5NO2/c1-4(7)5-6-2-3-8-5/h2-3H,1H3 2099.0;1804.0;2198.0;1968.0;1674.0;1325.0;843.0;348.0;348.0 2 39.0234:[C]([C])[c];44.0134:[n][c]o;68.0498:[C]([C])[c]n[c];69.034:[C]([C])[c]o[c];81.0008:[c]([c])o[c][C]=O;83.0136:C([C])([c]o[c])=O;94.0285:[c]1[c]nc([C][C])o1;96.0161:[c]1[c]nc([C]=O)o1;97.0168:[c]1[c]nc([C]=O)o1 111.0320284 CNP0002710 C5H5NO2 39.0234:[C3H3]+;44.0134:[CNO+H]+H+;68.0498:[C4H4N+H]+H+;69.034:[C4H4O]+H+;81.0008:[C4H2O2-H]+;83.0136:[C4H4O2-H]+;94.0285:[C5H5NO-H]+;96.0161:[C4H2NO2]+;97.0168:[C4H2NO2]+H+ UHFFFAOYSA QCDUAXSWPGEYBB 81.58614016251121 39.0234_6.2;44.0134_9.1;68.0498_10.2;69.034_13.3;81.0008_15.3;83.0136_12.2;94.0285_35.7;96.0161_51.0;97.0168_4.7 9 16 61 61_CNP0002710 0.6117992197947993 0.2695700825184917 InChI=1S/C5H5NO2/c1-8-5(7)3-2-4-6/h2-3H,1H3 1238.0;1091.0;1350.0;1250.0;843.0;360.0;360.0 2 39.0234:[C]=[C][C];69.034:[C](=[C])[C]O[C];81.0008:[C](=[C][C])C(=O)[O];83.0136:[C](=[C][C])C(=O)[O];94.0285:[C](=[C]C#N)[C]O[C];96.0161:[C](=[C]C#N)C(=O)[O];97.0168:[C](=[C]C#N)C(=O)[O] 111.0320284 CNP0257494 C5H5NO2 39.0234:[C3H2]+H+;69.034:[C4H5O]+;81.0008:[C4H2O2-H]+;83.0136:[C4H2O2]+H+;94.0285:[C5H5NO-H]+;96.0161:[C4H2NO2]+;97.0168:[C4H2NO2]+H+ UHFFFAOYSA AJXIQWIGXITQSV 78.79348905496244 39.0234_6.2;69.034_13.3;81.0008_15.3;83.0136_12.2;94.0285_35.7;96.0161_51.0;97.0168_4.7 7 16 61 61_CNP0257494 0.6003841661444407 0.2147832046179481 InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8) 1225.0;1225.0;1225.0;1325.0;360.0;1326.0;1324.0 2 39.0234:[c][c][c];44.0134:[n][c][O];69.034:[c]([c][c])[c][O];83.0136:[c]([c])c([c][O])[O];94.0285:[c]1[c][c]nc([c]1)[O];96.0161:[c]([c][c])c([c][O])[O];97.0168:c([c])(c(n[c])[O])[O] 111.0320284 CNP0082051 C5H5NO2 39.0234:[C3H3]+;44.0134:[CHNO]+H+;69.034:[C4H4O]+H+;83.0136:[C4H4O2-H]+;94.0285:[C5H3NO]+H+;96.0161:[C5H5O2-H]+;97.0168:[C4H4NO2-H]+ UHFFFAOYSA GGOZGYRTNQBSSA 62.77965983518644 39.0234_6.2;44.0134_9.1;69.034_13.3;83.0136_12.2;94.0285_35.7;96.0161_51.0;97.0168_4.7 7 16 61 61_CNP0082051 0.5818190251548351 0.2142849555388575 InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8) 1684.0;1225.0;1225.0;1325.0;360.0;1326.0;1324.0 2 39.0234:[c][c][c];44.0134:[n][c][O];69.034:[c][c]c([c])[O];83.0136:[c]([c][c][O])[c][O];94.0285:[c]1[c][c][c]nc1[O];96.0161:[c]([c]c([c])[O])[c][O];97.0168:[c]([c]nc([c])[O])[O] 111.0320284 CNP0381187 C5H5NO2 39.0234:[C3H+H]+H+;44.0134:[CHNO]+H+;69.034:[C4H4O]+H+;83.0136:[C4H4O2-H]+;94.0285:[C5H3NO]+H+;96.0161:[C5H5O2-H]+;97.0168:[C4H4NO2-H]+ UHFFFAOYSA CHGPEDOMXOLANF 62.634025041469016 39.0234_6.2;44.0134_9.1;69.034_13.3;83.0136_12.2;94.0285_35.7;96.0161_51.0;97.0168_4.7 7 16 61 61_CNP0381187 0.5813892350239233 1.0 InChI=1S/C6H7NO2/c1-5-2-3-6(9-5)4-7-8/h2-4,8H,1H3 2068.0;1968.0;1355.0;2034.0;1455.0;348.0;1546.0;222.0;322.0 2 50.0144:[c]([c])[c][C];51.023:[c]([c])[c][C];53.0378:[c][c][c][C];63.0233:[c]([c][c][C])[c];68.0127:[c]([c])[C]=N[O];81.0329:[c]1[c]c([C])o[c]1;96.0438:[c]([C])oc([c])[C]=[N];108.0444:[c]1[c]c([C])oc1[C]=[N];109.0478:[c]1[c]c([C])oc1[C]=[N] 125.047678464 CNP0143047 C6H7NO2 50.0144:[C4H3-H]+;51.023:[C4H3]+;53.0378:[C4H5]+;63.0233:[C5H5-2H]+;68.0127:[C3H3NO-H]+;81.0329:[C5H5O]+;96.0438:[C5H4NO+H]+H+;108.0444:[C6H5NO]+H+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA VJBRLHBYLMMWER 320.0675118636936 50.0144_9.1;51.023_12.3;53.0378_21.6;63.0233_7.4;68.0127_13.7;81.0329_18.8;96.0438_7.4;108.0444_999.0;109.0478_81.3 9 14 62 62_CNP0143047 1.0 0.9083702710724024 InChI=1S/C6H7NO2/c1-4-2-5(6(8)9)7-3-4/h2-3,7H,1H3,(H,8,9) 1673.0;1573.0;1225.0;1774.0;1584.0;348.0;1685.0;448.0;1574.0;1191.0;360.0;460.0 2 50.0144:[c]([C])[c][c];51.023:[c]([C])[c][c];53.0378:c([C])([c])[c];63.0233:c([C])([c][c])[c];68.0127:[C]([c]n[c])=O;80.0495:c1([C])[c][c]n[c]1;81.0329:[c]([C])[c][c][C]=O;81.0517:c1([C])[c][c]n[c]1;95.0146:[c]([c][c]C([O])=O)[c];96.0438:[c]1[c]c([C][O])n[c]1;108.0444:c1([C])[c]c([C]=O)n[c]1;109.0478:c1([C])[c]c([C]=O)n[c]1 125.047678464 CNP0109431 C6H7NO2 50.0144:[C4H3-H]+;51.023:[C4H3]+;53.0378:[C4H5]+;63.0233:[C5H5-2H]+;68.0127:[C3HNO]+H+;80.0495:[C5H5N]+H+;81.0329:[C5H3O+H]+H+;81.0517:[C5H5N+H]+H+;95.0146:[C5H3O2]+;96.0438:[C5H4NO+H]+H+;108.0444:[C6H5NO]+H+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA YXYAHRAFINYJPL 290.7398125130928 50.0144_9.1;51.023_12.3;53.0378_21.6;63.0233_7.4;68.0127_13.7;80.0495_60.4;81.0329_18.8;81.0517_7.0;95.0146_10.9;96.0438_7.4;108.0444_999.0;109.0478_81.3 12 14 62 62_CNP0109431 0.957584682279075 0.9083702710724024 InChI=1S/C6H7NO2/c1-4-2-3-7-5(4)6(8)9/h2-3,7H,1H3,(H,8,9) 1673.0;1573.0;1225.0;1774.0;1584.0;348.0;1685.0;448.0;1574.0;1191.0;360.0;460.0 2 50.0144:c([C])([c])[c];51.023:c([C])([c])[c];53.0378:[c][c][c][C];63.0233:[c][c]c([C])[c];68.0127:[C]([c]n[c])=O;80.0495:[c]1[c]c([C])[c]n1;81.0329:c([C])([c])[c][C]=O;81.0517:[c]1[c]c([C])[c]n1;95.0146:[c][c][c][c]C(=O)[O];96.0438:[c]1[c][c]c([C][O])n1;108.0444:[c]1[c]c([C])c([C]=O)n1;109.0478:[c]1[c]c([C])c([C]=O)n1 125.047678464 CNP0198389 C6H7NO2 50.0144:[C4H3-H]+;51.023:[C4H3]+;53.0378:[C4H5]+;63.0233:[C5H5-2H]+;68.0127:[C3HNO]+H+;80.0495:[C5H5N]+H+;81.0329:[C5H3O+H]+H+;81.0517:[C5H5N+H]+H+;95.0146:[C5H3O2]+;96.0438:[C5H4NO+H]+H+;108.0444:[C6H5NO]+H+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA YIVHOQIKHMTVRG 290.7398125130928 50.0144_9.1;51.023_12.3;53.0378_21.6;63.0233_7.4;68.0127_13.7;80.0495_60.4;81.0329_18.8;81.0517_7.0;95.0146_10.9;96.0438_7.4;108.0444_999.0;109.0478_81.3 12 14 62 62_CNP0198389 0.9576636487785407 0.8952356072682651 InChI=1S/C6H7NO2/c8-6(9)5-2-1-3-7-4-5/h1-2,4-5H,3H2,(H,8,9) 1201.0;1101.0;1001.0;1013.0;348.0;1013.0;448.0;1213.0;360.0;460.0 2 50.0144:[C](=[C][C])[C];51.023:[C](=[C][C])[C];53.0378:[C](=[C][C])[C];68.0127:[C]([C]=[N])[C]=O;80.0495:[C]1=[C][C]N=[C][C]1;81.0329:[C](=[C][C])[C][C]=O;81.0517:[C]1=[C][C]N=[C][C]1;96.0438:[C](=[C])[C]([C]=[N])[C]=O;108.0444:[C]1=[C][C]N=[C][C]1[C]=O;109.0478:[C]1=[C][C]N=[C][C]1[C]=O 125.047678464 CNP0025301 C6H7NO2 50.0144:[C4H4-2H]+;51.023:[C4H4-H]+;53.0378:[C4H4]+H+;68.0127:[C3HNO]+H+;80.0495:[C5H5N]+H+;81.0329:[C5H4O]+H+;81.0517:[C5H5N+H]+H+;96.0438:[C5H3NO+2H]+H+;108.0444:[C6H5NO]+H+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA PPOLBRYFPXVWHY 286.5358333501364 50.0144_9.1;51.023_12.3;53.0378_21.6;68.0127_13.7;80.0495_60.4;81.0329_18.8;81.0517_7.0;96.0438_7.4;108.0444_999.0;109.0478_81.3 10 14 62 62_CNP0025301 0.9515022921131867 0.8706296824817843 InChI=1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2 1685.0;1585.0;1685.0;1325.0;808.0;1574.0;908.0;348.0;360.0;460.0 2 50.0144:[c]([c])[c][C];51.023:[c]([c])[c][C];53.0378:[c]([c])[c][C];68.0127:c([c])([C]=O)[n];80.0495:[c]1[c][c]nc1[C];81.0329:[c]([c][c])[c][C][O];81.0517:[c]1[c][c]nc1[C];96.0438:[c]1[c][c]nc1[C][O];108.0444:[c]1[c]c([C]=O)nc1[C];109.0478:[c]1[c]c([C]=O)nc1[C] 125.047678464 CNP0146563 C6H7NO2 50.0144:[C4H3-H]+;51.023:[C4H3]+;53.0378:[C4H3+H]+H+;68.0127:[C3H3NO-H]+;80.0495:[C5H4N+H]+H+;81.0329:[C5H5O]+;81.0517:[C5H4N+2H]+H+;96.0438:[C5H6NO]+;108.0444:[C6H5NO]+H+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA SRPREECLSOIPNK 278.6602762266223 50.0144_9.1;51.023_12.3;53.0378_21.6;68.0127_13.7;80.0495_60.4;81.0329_18.8;81.0517_7.0;96.0438_7.4;108.0444_999.0;109.0478_81.3 10 14 62 62_CNP0146563 0.938812729427688 0.8684502055960326 InChI=1S/C6H7NO2/c8-5-7-4-6-2-1-3-9-6/h1-3,5H,4H2,(H,7,8) 1860.0;1760.0;1660.0;1991.0;1715.0;1815.0;305.0;1915.0;713.0;360.0;460.0 2 50.0144:[c]([c])[c][C];51.023:[c]([c])[c][C];53.0378:[c]([c])[c][C];63.0233:[c]([c][c])[c][C];68.0127:[c]([C]N=[C])o;80.0495:[c]([c])[c][C]N=[C];81.0329:[c]1[c][c]oc1[C];81.0517:[c]([c])[c][C]N=[C];96.0438:[c]1[c][c]oc1[C][N];108.0444:[c]1[c][c]oc1[C]N=[C];109.0478:[c]1[c][c]oc1[C]N=[C] 125.047678464 CNP0029329 C6H7NO2 50.0144:[C4H4-2H]+;51.023:[C4H4-H]+;53.0378:[C4H4]+H+;63.0233:[C5H5-2H]+;68.0127:[C3H2NO]+;80.0495:[C5H4N+H]+H+;81.0329:[C5H5O]+;81.0517:[C5H4N+2H]+H+;96.0438:[C5H4NO+H]+H+;108.0444:[C6H5NO]+H+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA RAZUCHVCRRKTKX 277.9626964826353 50.0144_9.1;51.023_12.3;53.0378_21.6;63.0233_7.4;68.0127_13.7;80.0495_60.4;81.0329_18.8;81.0517_7.0;96.0438_7.4;108.0444_999.0;109.0478_81.3 11 14 62 62_CNP0029329 0.935477536232663 0.865746177800821 InChI=1S/C6H7NO2/c1-4-2-5(8)7-6(9)3-4/h2-3H,1H3,(H2,7,8,9) 1685.0;1585.0;1224.0;1685.0;1573.0;1685.0;1325.0;1785.0;1674.0;1225.0;360.0;460.0 2 50.0144:[c]([C])[c][c];51.023:[c]([C])[c][c];53.0378:c([C])([c])[c];63.0233:c([C])([c])[c][c];68.0127:[c][c]c([n])[O];80.0495:c([C])([c])[c][c][n];81.0329:c([C])([c])[c][c][O];81.0517:c([C])([c])[c][c][n];95.0146:[c]([c][c][O])[c][c][O];96.0438:c([C])([c])[c]c([n])[O];108.0444:c1([C])[c][c]nc([c]1)[O];109.0478:c1([C])[c][c]nc([c]1)[O] 125.047678464 CNP0028519 C6H7NO2 50.0144:[C4H3-H]+;51.023:[C4H3]+;53.0378:[C4H5]+;63.0233:[C5H4-H]+;68.0127:[C3H2NO]+;80.0495:[C5H4N+H]+H+;81.0329:[C5H6O-H]+;81.0517:[C5H4N+2H]+H+;95.0146:[C5H4O2-H]+;96.0438:[C5H6NO]+;108.0444:[C6H5NO]+H+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA JJHVYGVVMBYCMQ 277.09722503421165 50.0144_9.1;51.023_12.3;53.0378_21.6;63.0233_7.4;68.0127_13.7;80.0495_60.4;81.0329_18.8;81.0517_7.0;95.0146_10.9;96.0438_7.4;108.0444_999.0;109.0478_81.3 12 14 62 62_CNP0028519 0.9390097465113825 0.8652957887188794 InChI=1S/C6H7NO2/c1-4-3-7-6(9)2-5(4)8/h2-3H,1H3,(H2,7,8,9) 1684.0;1584.0;1684.0;1685.0;1324.0;1684.0;1325.0;1784.0;1674.0;1224.0;360.0;460.0 2 50.0144:[c]([C])[c][c];51.023:[c]([C])[c][c];53.0378:[c]([C])[c][c];63.0233:c([C])([c])[c][c];68.0127:c([c])(n[c])[O];80.0495:[c]([C])[c]n[c][c];81.0329:c([C])([c])c([c])[O];81.0517:[c]([C])[c]n[c][c];95.0146:[c]([c])c([c][c][O])[O];96.0438:[c]([C])[c]nc([c])[O];108.0444:c1([C])[c]nc([c][c]1)[O];109.0478:c1([C])[c]nc([c][c]1)[O] 125.047678464 CNP0017901 C6H7NO2 50.0144:[C4H3-H]+;51.023:[C4H3]+;53.0378:[C4H3+H]+H+;63.0233:[C5H4-H]+;68.0127:[C3H3NO-H]+;80.0495:[C5H4N+H]+H+;81.0329:[C5H6O-H]+;81.0517:[C5H4N+2H]+H+;95.0146:[C5H4O2-H]+;96.0438:[C5H6NO]+;108.0444:[C6H5NO]+H+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA DOTGZUGIZALMLZ 276.95307012138403 50.0144_9.1;51.023_12.3;53.0378_21.6;63.0233_7.4;68.0127_13.7;80.0495_60.4;81.0329_18.8;81.0517_7.0;95.0146_10.9;96.0438_7.4;108.0444_999.0;109.0478_81.3 12 14 62 62_CNP0017901 0.93560621345354 0.8621396587692558 InChI=1S/C6H7NO2/c1-4-6(9)5(8)2-3-7-4/h2-3,9H,1H3,(H,7,8) 753.0;1056.0;1377.0;1156.0;958.0;796.0;360.0;460.0 2 68.0127:[c]([c]c=O)[n];80.0495:[c]([c])nc([C])[c];81.0329:[c]([C])[c]c([c])=O;81.0517:[c]([c])nc([C])[c];95.0146:[c][c]c(c([c])[O])=O;96.0438:[c]([c])nc([C])[c][O];108.0444:[c]1[c]c([c]c([C])n1)=O;109.0478:[c]1[c]c([c]c([C])n1)=O 125.047678464 CNP0416033 C6H7NO2 68.0127:[C3H3NO-H]+;80.0495:[C5H5N]+H+;81.0329:[C5H3O+H]+H+;81.0517:[C5H5N+H]+H+;95.0146:[C5H3O2]+;96.0438:[C5H7NO-H]+;108.0444:[C6H5NO]+H+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA UVOPIJQQMRLUAD 275.94289546128954 68.0127_13.7;80.0495_60.4;81.0329_18.8;81.0517_7.0;95.0146_10.9;96.0438_7.4;108.0444_999.0;109.0478_81.3 8 14 62 62_CNP0416033 0.9341957720700571 0.8468471447365542 InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2 1584.0;1584.0;1784.0;1684.0;1629.0;1784.0;1529.0;1224.0;360.0;460.0 2 50.0144:[c][c][c][c];51.023:[c][c][c][c];53.0378:[c][c][c][c];80.0495:[c]([c])[c]c([c])[N];81.0329:[c]([c])c([c][c])[O];81.0517:[c]([c])[c]c([c])[N];95.0146:[c]([c][c]c([c])[O])[O];96.0438:[c]([c])c(c([c])[N])[O];108.0444:[c]1[c][c][c]c(c1[O])[N];109.0478:[c]1[c][c][c]c(c1[O])[N] 125.047678464 CNP0176630 C6H7NO2 50.0144:[C4H2]+;51.023:[C4H2]+H+;53.0378:[C4H2+2H]+H+;80.0495:[C5H4N+H]+H+;81.0329:[C5H3O+H]+H+;81.0517:[C5H4N+2H]+H+;95.0146:[C5H3O2]+;96.0438:[C5H6NO]+;108.0444:[C6H5NO]+H+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA SBXKRBZKPQBLOD 271.0482585447021 50.0144_9.1;51.023_12.3;53.0378_21.6;80.0495_60.4;81.0329_18.8;81.0517_7.0;95.0146_10.9;96.0438_7.4;108.0444_999.0;109.0478_81.3 10 14 62 62_CNP0176630 0.9242234428776425 0.841586290735551 InChI=1S/C6H7NO2/c8-4-5-1-2-6(9)3-7-5/h1-3,8-9H,4H2 1585.0;1585.0;1685.0;1325.0;1684.0;1574.0;1784.0;1224.0;360.0;460.0 2 50.0144:[c]([c])[c][c];51.023:[c]([c])[c][c];53.0378:[c][c][c][C];68.0127:c([c])([c][n])[O];80.0495:[c][c]c([C])n[c];81.0329:[c]([c][c])c([c])[O];81.0517:[c][c]c([C])n[c];96.0438:[c][c]c([C][O])n[c];108.0444:[c]1[c]c([C])n[c]c1[O];109.0478:[c]1[c]c([C])n[c]c1[O] 125.047678464 CNP0288074 C6H7NO2 50.0144:[C4H2]+;51.023:[C4H2]+H+;53.0378:[C4H3+H]+H+;68.0127:[C3H3NO-H]+;80.0495:[C5H4N+H]+H+;81.0329:[C5H4O]+H+;81.0517:[C5H4N+2H]+H+;96.0438:[C5H6NO]+;108.0444:[C6H5NO]+H+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA NESFDGDRYVANBC 269.36443009432287 50.0144_9.1;51.023_12.3;53.0378_21.6;68.0127_13.7;80.0495_60.4;81.0329_18.8;81.0517_7.0;96.0438_7.4;108.0444_999.0;109.0478_81.3 10 14 62 62_CNP0288074 0.9237652451598235 0.8171900845962695 InChI=1S/C6H7NO2/c1-9-6-5(8)3-2-4-7-6/h2-4,8H,1H3 1585.0;1585.0;1785.0;1584.0;1585.0;1686.0;920.0;360.0;460.0 2 50.0144:[c]([c][c])[c];51.023:[c]([c][c])[c];53.0378:[c]([c][c])[c];68.0127:[c]([c])n[c][O];81.0329:[c]([c])[c][c]O[C];95.0146:[c]([c][c])c([c][O])[O];96.0438:[c]1[c][c]nc([c]1)[O];108.0444:[c]1[c][c]nc([c]1)O[C];109.0478:[c]1[c][c]nc([c]1)O[C] 125.047678464 CNP0055948 C6H7NO2 50.0144:[C4H2]+;51.023:[C4H2]+H+;53.0378:[C4H2+2H]+H+;68.0127:[C3H2NO]+;81.0329:[C5H4O]+H+;95.0146:[C5H4O2-H]+;96.0438:[C5H3NO+2H]+H+;108.0444:[C6H5NO]+H+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA RDBZAWZPZSBYDA 261.55599709640927 50.0144_9.1;51.023_12.3;53.0378_21.6;68.0127_13.7;81.0329_18.8;95.0146_10.9;96.0438_7.4;108.0444_999.0;109.0478_81.3 9 14 62 62_CNP0055948 0.9138744741027004 0.6481413831886643 InChI=1S/C6H7NO2/c1-4-3-5(8)7(2)6(4)9/h3H,1-2H3 1596.0;1496.0;1396.0;1322.0;1496.0;1353.0;1396.0;710.0;753.0;843.0;743.0 2 50.0144:C([C])(=[C])[C];51.023:C([C])(=[C])[C];53.0378:C([C])(=[C])[C];68.0127:[C]([C])C([N])=O;80.0495:C([C])(=[C])[C][N][C];81.0329:C([C])(=[C][C])[C]=O;81.0517:C([C])(=[C])[C][N][C];95.0146:C([C])(=[C][C]=O)[C]=O;96.0438:C([C])(=[C])C([N][C])=O;108.0444:C1([C])=[C][C]N([C])C1=O;109.0478:C1([C])=[C][C]N([C])C1=O 125.047678464 CNP0017910 C6H7NO2 50.0144:[C4H4-2H]+;51.023:[C4H4-H]+;53.0378:[C4H4]+H+;68.0127:[C3H3NO-H]+;80.0495:[C5H7N-H]+;81.0329:[C5H4O]+H+;81.0517:[C5H7N]+;95.0146:[C5H4O2-H]+;96.0438:[C5H7NO-H]+;108.0444:[C6H7NO-H]+;109.0478:[C6H7NO]+ UHFFFAOYSA HZSAZNPWHKCGKO 207.4489998530886 50.0144_9.1;51.023_12.3;53.0378_21.6;68.0127_13.7;80.0495_60.4;81.0329_18.8;81.0517_7.0;95.0146_10.9;96.0438_7.4;108.0444_999.0;109.0478_81.3 11 14 62 62_CNP0017910 0.8271984377052206 0.6245956182297083 InChI=1S/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3 1674.0;1574.0;1674.0;1584.0;1303.0;1786.0;1586.0;1203.0;843.0;743.0 2 50.0144:[c]([c][c])[c];51.023:[c]([c][c])[c];53.0378:[c]([c][c])[c];68.0127:[C]([c]n[c])=O;80.0495:[c]1[c][c]nc1[C];81.0329:[c]([c][c])[c][C]=O;95.0146:[c]([c][c])[c]C(=O)[O];96.0438:[c]1[c][c]nc1[C][O];108.0444:[c]1[c][c]nc1[C]O[C];109.0478:[c]1[c][c]nc1[C]O[C] 125.047678464 CNP0239045 C6H7NO2 50.0144:[C4H3-H]+;51.023:[C4H3]+;53.0378:[C4H3+H]+H+;68.0127:[C3HNO]+H+;80.0495:[C5H3N+2H]+H+;81.0329:[C5H2O+2H]+H+;95.0146:[C5H3O2]+;96.0438:[C5H4NO+H]+H+;108.0444:[C6H7NO-H]+;109.0478:[C6H7NO]+ UHFFFAOYSA VONGYFFEWFJHNP 199.9127654477482 50.0144_9.1;51.023_12.3;53.0378_21.6;68.0127_13.7;80.0495_60.4;81.0329_18.8;95.0146_10.9;96.0438_7.4;108.0444_999.0;109.0478_81.3 10 14 62 62_CNP0239045 0.8162879856573131 0.6215746944482211 InChI=1S/C6H7NO2/c1-9-6-4-7-3-2-5(6)8/h2-4H,1H3,(H,7,8) 753.0;1303.0;1170.0;970.0;796.0;843.0;743.0 2 68.0127:[c]([c]c=O)[n];80.0495:[c]1[c][c][c][c]n1;81.0329:[c][c]c([c][c])=O;95.0146:[c][c]c(c([c])[O])=O;96.0438:[c]([c])n[c][c]O[C];108.0444:[c]1[c][c]c([c]n1)O[C];109.0478:[c]1[c][c]c([c]n1)O[C] 125.047678464 CNP0190346 C6H7NO2 68.0127:[C3H3NO-H]+;80.0495:[C5H3N+2H]+H+;81.0329:[C5H2O+2H]+H+;95.0146:[C5H3O2]+;96.0438:[C5H7NO-H]+;108.0444:[C6H7NO-H]+;109.0478:[C6H7NO]+ UHFFFAOYSA XKECCYGTTKNLOC 198.9458658894777 68.0127_13.7;80.0495_60.4;81.0329_18.8;95.0146_10.9;96.0438_7.4;108.0444_999.0;109.0478_81.3 7 14 62 62_CNP0190346 0.8161277253256393 1.0 InChI=1S/C33H54O9/c1-18(2)11-14-40-29-24(16-38-7)41-31(28(36)27(29)35)42-30-25-21(19(3)4)9-12-32(25,6)15-23-22(20(5)26(30)34)10-13-33(23,37)17-39-8/h11,14-15,18-20,22,24,26-31,34-37H,9-10,12-13,16-17H2,1-8H3 1492.0;1244.0;1056.0;1256.0;696.0;1144.0;1044.0;1256.0;1156.0;1256.0;1044.0;1044.0;1156.0;808.0;708.0;808.0;708.0;820.0;1256.0;1044.0;1044.0;796.0;1056.0;796.0;1320.0;1308.0;1320.0;696.0;708.0 2 98.0333:[C](=[C])[C]([C]O[C])[O];111.0416:[C](=[C][C][C])O[C][C][O];126.0659:[C]1[C][C]C(=[C])C1([C][O])[O];127.0371:[C](=[C])O[C][C]([C]O[C])[O];140.0822:[C]1[C][C]C(=[C])C1([C]O[C])[O];142.0607:[C](=[C][C][C])O[C][C]([C][O])[O];143.066:[C](=[C][C][C])O[C][C]([C][O])[O];155.0692:[C](=[C][C][C])O[C][C]([C]O[C])[O];156.075:[C](=[C][C][C])O[C][C]([C]O[C])[O];171.0628:[C](=[C])O[C]([C][C]O[C])[C]([C][O])[O];183.0988:[C]1[C][C]([C][C][O])C(=[C])C1([C]O[C])[O];184.1081:[C]1[C][C]([C][C][O])C(=[C])C1([C]O[C])[O];186.0863:[C](=[C][C][C])O[C]([C]([C]O[C])[O])[C][O];199.0946:[C](=[C][C]([C])[C])O[C]1[C]O[C][C]([C]1[O])[O];200.1026:[C](=[C][C]([C])[C])O[C]1[C]O[C][C]([C]1[O])[O];215.0883:[C](=[C][C]([C])[C])O[C]1[C]O[C]([C]([C]1[O])[O])[O];230.1132:[C](=[C][C][C])O[C]1[C]([C]O[C])O[C][C]([C]1[O])[O];243.121:[C](=[C][C]([C])[C])O[C]1[C]([C]O[C])O[C]([C]([C]1)[O])[O];258.1426:[C](=[C][C]([C])[C])O[C]1[C]([C]O[C])O[C]([C]([C]1)[O])O[C];259.1153:[C](=[C][C][C])O[C]1[C]([C]O[C])O[C]([C]([C]1[O])[O])O[C];287.1479:[C](=[C][C]([C])[C])O[C]1[C]O[C]([C]([C]1[O])[O])O[C][C]([C][C])[O];303.1428:[C](=[C][C]([C])[C])O[C]1[C]([C]O[C])O[C]([C]([C]1[O])[O])O[C][C][O];315.1728:[C](=[C][C]([C])[C])O[C]1[C]([C]O[C])O[C]([C]([C]1[O])[O])O[C][C][C][C];331.1714:[C](=[C][C]([C])[C])O[C]1[C]([C]O[C])O[C]([C]([C]1[O])[O])O[C][C]([C][C])[O];375.1989:[C]1[C][C]([C]([C])[C]([C]O[C]2[C]([C]([C][C]([C]O[C])O2)[O])[O])[O])[C]C1([C]O[C])[O];469.2386:[C]1[C][C]2[C]([C])[C]([C]([C][C]([C])[C]=C2C1([C]O[C])[O])O[C]3[C]([C]([C]([C]([C]O[C])O3)O[C]=[C])[O])[O])[O];470.2442:[C]([C])C1([C])[C]=C2[C]([C][C]C2([C]O[C])[O])[C]([C])[C]([C]([C]1)O[C]3[C]([C]([C]([C]([C]O[C])O3)[O])[O])[O])[O];509.2709:[C]1[C][C]=C2[C]([C]([C]([C])[C]3[C][C]C([C]O[C])(C3=[C]C12[C])[O])[O])O[C]4[C]([C]([C]([C]([C]O[C])O4)O[C]=[C])[O])[O];510.2758:[C]1[C]C([C][C])=C2[C]([C]([C]([C])[C]3[C][C]C([C]O[C])(C3=[C]C12[C])[O])[O])O[C]4[C]([C]([C]([C]([C]O[C])O4)[O])[O])[O] 594.376783308 CNP0381001 C33H54O9 98.0333:[C5H7O2-H]+;111.0416:[C6H9O2-2H]+;126.0659:[C7H9O2]+H+;127.0371:[C6H9O3-2H]+;140.0822:[C8H12O2]+;142.0607:[C7H11O3-H]+;143.066:[C7H11O3]+;155.0692:[C8H13O3-2H]+;156.075:[C8H13O3-H]+;171.0628:[C8H13O4-2H]+;183.0988:[C10H15O3]+;184.1081:[C10H15O3]+H+;186.0863:[C9H15O4-H]+;199.0946:[C10H16O4-H]+;200.1026:[C10H16O4]+;215.0883:[C10H16O5-H]+;230.1132:[C11H18O5]+;243.121:[C12H20O5-H]+;258.1426:[C13H19O5+2H]+H+;259.1153:[C12H19O6]+;287.1479:[C14H23O6]+;303.1428:[C14H24O7-H]+;315.1728:[C16H26O6]+H+;331.1714:[C16H28O7-H]+;375.1989:[C18H30O8]+H+;469.2386:[C24H36O9]+H+;470.2442:[C24H38O9]+;509.2709:[C27H40O9]+H+;510.2758:[C27H42O9]+ UHFFFAOYSA IZZIZHGPMWXMBD 536.3876775311495 98.0333_127.8;111.0416_171.9;126.0659_204.4;127.0371_348.5;140.0822_132.4;142.0607_325.3;143.066_86.0;155.0692_325.3;156.075_232.3;171.0628_302.0;183.0988_160.3;184.1081_127.8;186.0863_464.7;199.0946_371.7;200.1026_557.6;215.0883_158.0;230.1132_418.2;243.121_441.4;258.1426_79.0;259.1153_120.8;287.1479_144.0;303.1428_181.2;315.1728_90.6;331.1714_371.7;375.1989_181.2;469.2386_209.1;470.2442_123.1;509.2709_999.0;510.2758_325.3 29 34 194 194_CNP0381001 0.9822916811805629 0.9437977636825686 InChI=1S/C33H54O9/c1-20-14-21(2)16-27(35)29(41-8)13-11-9-10-12-22(3)32(39)42-25(6)17-23(4)30(37)31(38)28(36)18-26(34)19-33(7,40)24(5)15-20/h11-13,15,21,23,25-27,29-31,34-35,37-38,40H,1,9-10,14,16-19H2,2-8H3 708.0;796.0;696.0;1156.0;696.0;1056.0;796.0;1044.0;1044.0;1156.0;708.0;696.0;1044.0;796.0;696.0;796.0;696.0;696.0;696.0;796.0;696.0;696.0;796.0;696.0;960.0;1244.0;1144.0;1056.0;1056.0 2 98.0333:[C]([C])=C([C])C(=O)[O];111.0416:C([C])(=[C])C(=O)O[C][C];126.0659:[C]([C])=C([C])C(=O)O[C][C];127.0371:[C]([C]C([C]([C][O])[O])=O)[C];140.0822:[C]([C])=C([C])C(=O)O[C]([C])[C];142.0607:[C]([C])[C]([C](C([C][C])=O)[O])[O];143.066:[C]([C])([C])[C]([C](C([C])=O)[O])[O];155.0692:[C](=[C])C([C])([C][C]([C][C]=O)[O])[O];156.075:[C](=[C])C([C])([C][C]([C][C]=O)[O])[O];171.0628:[C]([C]C([C]([C][O])[O])=O)[C][C]([C])[O];183.0988:[C]([C][C]=[C][C]O[C])[C]=C([C])C(=O)[O];184.1081:C([C])(=[C])C(=O)O[C]([C])[C][C]([C])[C][O];186.0863:[C](=[C])C([C])([C][C]([C]C([C][O])=O)[O])[O];199.0946:C([C])(=[C])C([C])([C][C]([C]C([C][O])=O)[O])[O];200.1026:C([C])(=[C])C([C])([C][C]([C]C([C][O])=O)[O])[O];215.0883:[C]([C])([C][C]([C])O[C]=O)[C]([C](C([C])=O)[O])[O];230.1132:C([C])(=[C])C([C])([C][C]([C]C([C]([C][O])[O])=O)[O])[O];243.121:C([C])(=[C])C(=O)O[C]([C])[C][C]([C])[C]([C]([C]=O)[O])[O];258.1426:[C]([C])[C]([C](C([C][C]([C]C([C])(C([C])=[C])[O])[O])=O)[O])[O];259.1153:[C]([C])([C][C]([C])O[C]=O)[C]([C](C([C][C]([C])[O])=O)[O])[O];271.1512:[C]([C])=C([C])C(=O)O[C]([C])[C][C]([C])[C]([C](C([C])=O)[O])[O];287.1479:C([C])(=[C])C(=O)O[C]([C])[C][C]([C])[C]([C](C([C][C][O])=O)[O])[O];303.1428:[C]([C])([C][C]([C])O[C]=O)[C]([C](C([C][C]([C][C]([C])[O])[O])=O)[O])[O];315.1728:[C]([C])=C([C])C(=O)O[C]([C])[C][C]([C])[C]([C](C([C][C]([C])[O])=O)[O])[O];331.1714:[C]([C])C(=O)O[C]([C])[C][C]([C])[C]([C](C([C][C]([C][C]([C])[O])[O])=O)[O])[O];469.2386:[C]([C][C]=[C][C]([C]([C])[O])O[C])[C]=[C]C(=O)O[C]([C])[C][C]([C])[C]([C](C([C][C]([C][C]([C])[O])[O])=O)[O])[O];470.2442:[C]([C][C]=[C][C]([C]([C])[O])O[C])[C]=[C]C(=O)O[C]([C])[C][C]([C])[C]([C](C([C][C]([C][C]([C])[O])[O])=O)[O])[O];509.2709:[C]([C][C]=[C][C]([C]([C][C][C]C(=[C])[C]=C([C])C([C])([C][C]([C]C([C]([C][O])[O])=O)[O])[O])[O])O[C])[C]=C([C])C(=O)[O];510.2758:[C]([C][C]=[C][C]([C]([C][C][C]C(=[C])[C]=C([C])C([C])([C][C]([C]C([C]([C][O])[O])=O)[O])[O])[O])O[C])[C]=C([C])C(=O)[O] 594.376783308 CNP0339046 C33H54O9 98.0333:[C5H6O2]+;111.0416:[C6H8O2-H]+;126.0659:[C7H10O2]+;127.0371:[C6H8O3-H]+;140.0822:[C8H12O2]+;142.0607:[C7H9O3]+H+;143.066:[C7H12O3-H]+;155.0692:[C8H11O3]+;156.075:[C8H11O3]+H+;171.0628:[C8H12O4-H]+;183.0988:[C10H14O3]+H+;184.1081:[C10H16O3]+;186.0863:[C9H13O4]+H+;199.0946:[C10H16O4-H]+;200.1026:[C10H16O4]+;215.0883:[C10H16O5-H]+;230.1132:[C11H18O5]+;243.121:[C12H18O5]+H+;258.1426:[C13H22O5]+;259.1153:[C12H20O6-H]+;271.1512:[C14H22O5]+H+;287.1479:[C14H22O6]+H+;303.1428:[C14H24O7-H]+;315.1728:[C16H26O6]+H+;331.1714:[C16H27O7]+;469.2386:[C24H39O9-2H]+;470.2442:[C24H39O9-H]+;509.2709:[C27H41O9]+;510.2758:[C27H41O9]+H+ UHFFFAOYSA ROXBIOKRBVVCGL 506.2414905207857 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98.0333:[C][C][C]([C])O[C]=O;111.0416:[c]([c])[c]c([c])N(=O)=O;126.0659:c([c])([c])C(=O)O[C]([C])[C];127.0371:[c]([c]c([c])N(=O)=O)[C]=O;140.0822:[C]1[C][C]([C][C][C]1[C])O[C]=O;171.0628:[C][C][C]OC([c][c][c]N(=O)=O)=O;303.1428:[C]1[C]=C2[C][C]([C][C]C2([C])[C]([C][C])[C]1)OC([c][c][c]N(=O)=O)=O;331.1714:[C]1[C]=C2[C][C]([C][C]C2([C])[C]([C][C])[C]1)OC(c([c])[c]c([c])N(=O)=O)=O;469.2386:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13)OC(c5[c]c([c]c([c]5)N(=O)=O)N(=O)=O)=O;470.2442:[C]1[C]=C([C][C]OC(c2[c]c([c]c([c]2)N(=O)=O)N(=O)=O)=O)[C]([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C];509.2709:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C])OC(c5[c]c([c]c([c]5)N(=O)=O)N(=O)=O)=O;510.2758:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C])OC(c5[c]c([c]c([c]5)N(=O)=O)N(=O)=O)=O 594.36688732 CNP0369628 C35H50N2O6 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98.0333:C([C])(=O)O[C][C][C];111.0416:C([C])(=O)O[C][C]([C])[C];126.0659:C([C])(=O)O[C][C]([C])[C][C];127.0371:C([C])(=O)O[C]([C][C][O])[C];140.0822:C([C])(=O)O[C]([C])[C]([C])[C][C];142.0607:C([C])(=O)O[C]([C][C]([C])[O])[C];143.066:C([C])(=O)O[C][C][C]([C][C])[O];155.0692:C([C])(=O)O[C]([C][C]([C][C])[O])[C];156.075:C([C])(=O)O[C]([C][C]([C][C])[O])[C];171.0628:[c]1[c][c][c]c([c]1)O[C]2[C][C][N][C][C]2;183.0988:[C]([C])[C][C]([C])[C]([C][C][O])OC([C])=O;184.1081:[C]([C])[C][C]([C])[C]([C][C][O])OC([C])=O;186.0863:[c]1[c][c][c]c([c]1)O[C]2[C][C][N][C]([C])[C]2;199.0946:[C]([C])[C]1[C][C]([C][C][N]1)Oc2[c][c][c][c][c]2;200.1026:[C]([C])[C]1[C][C]([C][C][N]1)Oc2[c][c][c][c][c]2;230.1132:[c]1[c]c([C][C])[c]c(c1[O])O[C]2[C][C][N][C]([C])[C]2;243.121:[c]1[c]c([C][C][C])[c]c(c1[O])O[C]2[C][C][N][C]([C])[C]2;258.1426:[c]1[c]c([C][C][C][C])[c]c(c1[O])O[C]2[C][C][N][C]([C])[C]2;271.1512:[C]([C][C][C]1[C][C]([C][C][N]1)Oc2[c][c][c][c]c2[O])[C]C#[C];303.1428:[c]1[c]c([C][C][C]OC([C])=O)[c]c(c1[O])O[C]2[C][C][N][C]([C])[C]2;315.1728:[C]1[C][C]([C])C2(C#C[C][C][C]([C][C]([C]1[C]2)[O])OC([C])=O)[C][N][C]=[N];331.1714:[C]1[C][C][C]2[C][C]([C][C][N]2)Oc3[c]c([c][c]c3[O])[C][C]([C]1)[C]O[C]=O;347.1674:[c]1[c]c([C][C][C]([C][C]([C])[O])OC([C])=O)[c]c(c1[O])O[C]2[C][C][N][C][C]2;375.1989:[C]1[C][C][C]2[C][C]([C][C][N]2)Oc3[c]c([c][c]c3[O])[C][C]([C]1)[C]([C][C][O])O[C]=O;509.2709:[C]1[C][C][C]2[C][C]([C][C][N]2)Oc3[c]c([c][c]c3[O])[C][C]4[C]1C#C[C]([C][C][C]([C][C]4OC([C])=O)[O])[C][N][C]=[N];510.2758:[c]1[c]c([C][C]2[C]C#C[C]([C][C][C]([C][C]2OC([C])=O)[O])[C][N]C(=[N])[N][C])[c]c(c1[O])O[C]3[C][C][N][C]([C])[C]3 594.3781207000001 CNP0422851 C34H50N4O5 98.0333:[C5H5O2]+H+;111.0416:[C6H8O2-H]+;126.0659:[C7H10O2]+;127.0371:[C6H9O3-2H]+;140.0822:[C8H12O2]+;142.0607:[C7H10O3]+;143.066:[C7H11O3]+;155.0692:[C8H12O3-H]+;156.075:[C8H12O3]+;171.0628:[C11H11NO-2H]+;183.0988:[C10H16O3-H]+;184.1081:[C10H16O3]+;186.0863:[C12H13NO-H]+;199.0946:[C13H15NO-2H]+;200.1026:[C13H15NO-H]+;230.1132:[C14H18NO2-2H]+;243.121:[C15H19NO2-2H]+;258.1426:[C16H21NO2-H]+;271.1512:[C17H20NO2]+H+;303.1428:[C17H22NO4-H]+;315.1728:[C18H24N2O3-H]+;331.1714:[C19H24NO4]+H+;347.1674:[C19H25NO5]+;375.1989:[C21H28NO5]+H+;509.2709:[C29H37N3O5+H]+H+;510.2758:[C28H38N4O5]+ UHFFFAOYSA SFOYCRIHRCDGDP 396.269064179616 98.0333_127.8;111.0416_171.9;126.0659_204.4;127.0371_348.5;140.0822_132.4;142.0607_325.3;143.066_86.0;155.0692_325.3;156.075_232.3;171.0628_302.0;183.0988_160.3;184.1081_127.8;186.0863_464.7;199.0946_371.7;200.1026_557.6;230.1132_418.2;243.121_441.4;258.1426_79.0;271.1512_106.9;303.1428_181.2;315.1728_90.6;331.1714_371.7;347.1674_255.6;375.1989_181.2;509.2709_999.0;510.2758_325.3 26 34 194 194_CNP0422851 0.828227374059576 0.7164573988256052 InChI=1S/C36H51NO6/c1-22-30-27-14-9-15-28(31(39)25-13-8-12-24(18-25)23-10-4-5-11-23)37(27)21-36(16-6-3-7-17-36)19-29(30)42-32(22)34-33(41-2)26(20-38)35(40)43-34/h8,13,19,22-25,27-28,30-31,38-39H,3-7,9-12,14-18,20-21H2,1-2H3/p+1 796.0;1168.0;696.0;1768.0;1172.0;2132.0;1013.0;1101.0;1101.0;653.0;1044.0;1044.0 2 98.0333:C([C])(=[C]O[C])[C]=O;111.0416:[C]1([C])[C][C]OC1=[C][O];127.0371:C1([C])=C([C]OC1=O)O[C];155.0692:[C]1([C])[C][C]OC1=C([C]O[C])[O];315.1728:[C]1[C][C][C]C([C]1)([C]=C2[C][C]([C])C(=C3C(=C([C])C(=O)O3)O[C])O2)[C];331.1714:[C]1[C][C][C]C2([C]1)[C]=C3[C]([C]([C])C(=C4C(=[C]C(=O)O4)O[C])O3)[C][N+][C]2;347.1674:[C]1[C][C][C]C2([C]1)[C]=C3[C]([C]C(=C4C(=C([C][O])C(=O)O4)O[C])O3)[C][N+][C]2;375.1989:[C]1[C][C][C]C2([C]1)[C]=C3[C]([C]([C])C(=C4C(=C([C][O])C(=O)O4)O[C])O3)[C]([C])[N+][C]2;469.2386:[C]1[C][C][C]C2([C]1)[C]=C3[C]([C]C(=C4C(=C([C][O])C(=O)O4)O[C])O3)[C]5[C][C][C][C]([C]([C][C]=[C])[O])[N+]5[C]2;470.2442:[C]1[C][C][C]C2([C]1)[C]=C3[C]([C]C(=C4C(=C([C][O])C(=O)O4)O[C])O3)[C]5[C][C][C][C]([C]([C][C]=[C])[O])[N+]5[C]2;509.2709:[C]1[C][C][C]C2([C]1)[C]=C3[C]([C]C(=C4C(=C([C][O])C(=O)O4)O[C])O3)[C]5[C][C][C][C]([C]([C]6[C]=[C][C][C][C]6)[O])[N+]5[C]2;510.2758:[C]1[C][C][C]C2([C]1)[C]=C3[C]([C]C(=C4C(=C([C][O])C(=O)O4)O[C])O3)[C]5[C][C][C][C]([C]([C]6[C]=[C][C][C][C]6)[O])[N+]5[C]2 594.37891480409 CNP0165209 C36H52NO6+ 98.0333:[C5H4O2+H]+H+;111.0416:[C6H5O2+H]+H+;127.0371:[C6H4O3+2H]+H+;155.0692:[C8H8O3+2H]+H+;315.1728:[C19H22O4]+H+;331.1714:[C19H23NO4+H]+H+;347.1674:[C19H23NO5+H]+H+;375.1989:[C21H28NO5]+H+;469.2386:[C27H35NO6]+;470.2442:[C27H35NO6]+H+;509.2709:[C30H40NO6-H]+;510.2758:[C30H40NO6]+ UHFFFAOYSA FWQPMJKPTFVFSL 384.2989202060749 98.0333_127.8;111.0416_171.9;127.0371_348.5;155.0692_325.3;315.1728_90.6;331.1714_371.7;347.1674_255.6;375.1989_181.2;469.2386_209.1;470.2442_123.1;509.2709_999.0;510.2758_325.3 12 34 194 194_CNP0165209 0.8173943902291991 0.7158667805510318 InChI=1S/C34H50N4O5/c1-22(39)42-30-21-26(40)12-16-34(14-4-3-8-32(34)38-33(35)36-2)15-11-24-6-5-7-25-20-27(13-17-37-25)43-31-19-23(18-28(24)30)9-10-29(31)41/h9-10,19,24-28,30,32,37,40-41H,3-8,12-14,16-18,20-21H2,1-2H3,(H3,35,36,38) 1056.0;1156.0;1056.0;1244.0;1392.0;1492.0;796.0;1492.0;1392.0;1256.0;1492.0;1392.0;1156.0;1256.0;1156.0;1592.0;1492.0;1392.0;1492.0;1101.0;1044.0;1492.0;1044.0;1101.0;1392.0 2 98.0333:C([C])(=O)O[C][C][C];111.0416:C([C])(=O)O[C][C][C][C];126.0659:[C][C][C][C][C]OC([C])=O;127.0371:[C][C][C]([C][C]O[C]=O)[O];140.0822:C([C])(=O)O[C]([C])[C]([C])[C][C];142.0607:C([C])(=O)O[C]([C][C]([C])[O])[C];143.066:[C][C][C]([C][C]OC([C])=O)[O];155.0692:C([C])(=O)O[C]([C][C][O])[C]([C])[C];156.075:C([C])(=O)O[C]([C][C][O])[C]([C])[C];171.0628:[c]1[c][c][c]c([c]1)O[C]2[C][C][N][C][C]2;183.0988:[C]([C])[C][C]([C])[C]([C][C][O])OC([C])=O;184.1081:[C]([C])[C][C]([C])[C]([C][C][O])OC([C])=O;186.0863:[c]1[c][c][c]c([c]1)O[C]2[C][C][N][C]([C])[C]2;199.0946:[C]([C])[C]1[C][C]([C][C][N]1)Oc2[c][c][c][c][c]2;200.1026:[C]([C])[C]1[C][C]([C][C][N]1)Oc2[c][c][c][c][c]2;243.121:[c]1[c]c([C][C][C])[c]c(c1[O])O[C]2[C][C][N][C]([C])[C]2;258.1426:[c]1[c]c([C][C][C][C])[c]c(c1[O])O[C]2[C][C][N][C]([C])[C]2;271.1512:[C]([C][C][C]1[C][C]([C][C][N]1)Oc2[c][c][c][c]c2[O])[C]C#[C];303.1428:[c]1[c]c([C][C][C]OC([C])=O)[c]c(c1[O])O[C]2[C][C][N][C]([C])[C]2;315.1728:[C]1[C][C][C](C2([C]1)C#C[C][C][C]([C][C]([C][C]2)[O])OC([C])=O)[N][C]=[N];331.1714:[C]1[C][C][C]2[C][C]([C][C][N]2)Oc3[c]c([c][c]c3[O])[C][C]([C]1)[C]O[C]=O;347.1674:[c]1[c]c([C][C][C]([C][C][O])OC([C])=O)[c]c(c1[O])O[C]2[C][C][N][C]([C])[C]2;375.1989:[C]1[C][C][C]2[C][C]([C][C][N]2)Oc3[c]c([c][c]c3[O])[C][C]([C]1)[C]([C][C][O])O[C]=O;509.2709:[C]1[C][C][C]2[C][C]([C][C][N]2)Oc3[c]c([c][c]c3[O])[C][C]4[C]1C#C[C]([C][C][C]([C][C]4OC([C])=O)[O])[C][N][C]=[N];510.2758:[c]1[c]c([C][C]2[C]([C])C#C[C]([C][C][C]([C][C]2OC([C])=O)[O])[C][N]C(=[N])[N][C])[c]c(c1[O])O[C]3[C][C][N][C][C]3 594.3781207000001 CNP0422838 C34H50N4O5 98.0333:[C5H6O2]+;111.0416:[C6H8O2-H]+;126.0659:[C7H10O2]+;127.0371:[C6H9O3-2H]+;140.0822:[C8H12O2]+;142.0607:[C7H11O3-H]+;143.066:[C7H12O3-H]+;155.0692:[C8H12O3-H]+;156.075:[C8H12O3]+;171.0628:[C11H11NO-2H]+;183.0988:[C10H16O3-H]+;184.1081:[C10H16O3]+;186.0863:[C12H13NO-H]+;199.0946:[C13H15NO-2H]+;200.1026:[C13H15NO-H]+;243.121:[C15H19NO2-2H]+;258.1426:[C16H21NO2-H]+;271.1512:[C17H20NO2]+H+;303.1428:[C17H22NO4-H]+;315.1728:[C18H24N2O3-H]+;331.1714:[C19H24NO4]+H+;347.1674:[C19H26NO5-H]+;375.1989:[C21H28NO5]+H+;509.2709:[C29H37N3O5+H]+H+;510.2758:[C28H38N4O5]+ UHFFFAOYSA RUMBOVDJRLLTAS 383.982119841469 98.0333_127.8;111.0416_171.9;126.0659_204.4;127.0371_348.5;140.0822_132.4;142.0607_325.3;143.066_86.0;155.0692_325.3;156.075_232.3;171.0628_302.0;183.0988_160.3;184.1081_127.8;186.0863_464.7;199.0946_371.7;200.1026_557.6;243.121_441.4;258.1426_79.0;271.1512_106.9;303.1428_181.2;315.1728_90.6;331.1714_371.7;347.1674_255.6;375.1989_181.2;509.2709_999.0;510.2758_325.3 25 34 194 194_CNP0422838 0.8154736733285517 0.6537886170195644 InChI=1S/C33H54O9/c1-16(2)7-8-17(3)25-22(41-31-29(39)30(40-6)27(37)23(15-34)42-31)14-20-24-19(10-12-33(20,25)5)32(4)11-9-18(35)13-21(32)26(36)28(24)38/h7-8,16-19,21-23,25-31,34-39H,9-15H2,1-6H3 796.0;1268.0;696.0;1144.0;1268.0;1592.0;1756.0;1656.0;1244.0;1144.0;1308.0;1408.0;1244.0;1044.0;796.0;1044.0;1044.0 2 98.0333:[C]([C])[C]([C]O[C])[O];126.0659:[C]1[C][C]([C][C]([C][O])[C]1)[O];127.0371:[C]([C])[C]([C]([C][O])O[C])[O];140.0822:[C]([C])[C]([C])[C]([C])[C]([C][O])[O];142.0607:[C]([C])([C][C][C]([C]([C])[O])[O])[O];143.066:[C]([C])([C][C][C]([C]([C])[O])[O])[O];155.0692:[C]1[C][C]([C][C]([C]([C][O])[O])[C]1)[O];156.075:[C]1[C][C]([C][C]([C]([C][O])[O])[C]1)[O];183.0988:[C]1[C][C]([C][C]2[C]([C]([C][C][C]12)[O])[O])[O];184.1081:[C]1[C][C]([C][C]2[C]([C]([C][C][C]12)[O])[O])[O];259.1153:[C]([C])[C][C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])O[C])[O];287.1479:[C](=[C])[C]([C])[C][C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])O[C])[O];315.1728:[C](=[C][C]([C])[C])[C]([C])[C][C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])O[C])[O];469.2386:[C]1[C][C]2C(=C3[C][C]([C]C13[C])O[C]4[C]([C]([C]([C]([C][O])O4)[O])O[C])[O])[C]([C]([C]([C][C][O])[C]2[C])[O])[O];470.2442:[C]1[C][C]2C(=C3[C][C]([C]C13[C])O[C]4[C]([C]([C]([C]([C][O])O4)[O])O[C])[O])[C]([C]([C]([C][C][O])[C]2[C])[O])[O];509.2709:[C]1[C][C]([C][C]2[C]([C](C=3[C]([C][C]C4([C])C3[C][C]([C]4[C])O[C]5[C]([C]([C]([C]([C][O])O5)[O])O[C])[O])C12[C])[O])[O])[O];510.2758:[C]1[C][C]([C][C]2[C]([C](C=3[C]([C][C]C4([C])C3[C][C]([C]4[C])O[C]5[C]([C]([C]([C]([C][O])O5)[O])O[C])[O])C12[C])[O])[O])[O] 594.3767833080001 CNP0431858 C33H54O9 98.0333:[C5H8O2-2H]+;126.0659:[C7H11O2-H]+;127.0371:[C6H9O3-2H]+;140.0822:[C8H14O2-2H]+;142.0607:[C7H11O3-H]+;143.066:[C7H11O3]+;155.0692:[C8H13O3-2H]+;156.075:[C8H13O3-H]+;183.0988:[C10H14O3]+H+;184.1081:[C10H14O3+H]+H+;259.1153:[C12H21O6-2H]+;287.1479:[C14H23O6]+;315.1728:[C16H28O6-H]+;469.2386:[C24H37O9]+;470.2442:[C24H37O9]+H+;509.2709:[C27H42O9-H]+;510.2758:[C27H42O9]+ UHFFFAOYSA NFAOKIVJRWMEHT 350.68415787942627 98.0333_127.8;126.0659_204.4;127.0371_348.5;140.0822_132.4;142.0607_325.3;143.066_86.0;155.0692_325.3;156.075_232.3;183.0988_160.3;184.1081_127.8;259.1153_120.8;287.1479_144.0;315.1728_90.6;469.2386_209.1;470.2442_123.1;509.2709_999.0;510.2758_325.3 17 34 194 194_CNP0431858 0.7995414875077704 0.6340359314265713 InChI=1S/C33H54O9/c1-16(2)6-9-23(36)17(3)27-24(41-31-30(40)29(39)28(38)25(15-34)42-31)13-22-20-8-7-18-12-19(35)10-11-32(18,4)21(20)14-26(37)33(22,27)5/h7,16-17,19-25,27-31,34-36,38-40H,6,8-15H2,1-5H3 696.0;796.0;1392.0;1044.0;1044.0;1144.0;1144.0;1044.0;1144.0;1144.0 2 140.0822:[C]([C][C][O])[C]([C])[C][C][C]=O;259.1153:[C]1[C][C]([C][C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];287.1479:[C]([C])[C]1[C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];303.1428:[C]1[C][C]([C]C1([C])C([C])=O)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];315.1728:[C]([C][C]([C])[C])[C]([C]([C])[C][C]([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O])[O];331.1714:[C]([C])([C]([C])[O])[C]1[C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];347.1674:[C]([C])([C][O])[C]1[C]([C][C]C1([C])[C]=O)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];375.1989:[C]([C])([C]([C])[O])[C]1[C]([C][C]C1([C])C([C])=O)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];509.2709:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C]C(C4([C])[C]([C][C]([C]4[C][C][O])O[C]5[C]([C]([C]([C]([C][O])O5)[O])[O])[O])[C]13)=O)[O];510.2758:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C]C(C4([C])[C]([C][C]([C]4[C][C][O])O[C]5[C]([C]([C]([C]([C][O])O5)[O])[O])[O])[C]13)=O)[O] 594.376783308 CNP0302300 C33H54O9 140.0822:[C8H12O2]+;259.1153:[C12H19O6]+;287.1479:[C14H23O6]+;303.1428:[C14H21O7+H]+H+;315.1728:[C16H28O6-H]+;331.1714:[C16H27O7]+;347.1674:[C16H25O8+H]+H+;375.1989:[C18H29O8+H]+H+;509.2709:[C27H40O9]+H+;510.2758:[C27H40O9+H]+H+ UHFFFAOYSA SSKCHMMXHKDIIN 340.08906072919774 140.0822_132.4;259.1153_120.8;287.1479_144.0;303.1428_181.2;315.1728_90.6;331.1714_371.7;347.1674_255.6;375.1989_181.2;509.2709_999.0;510.2758_325.3 10 34 194 194_CNP0302300 0.8017191726196757 0.5945473467053367 InChI=1S/C34H50N4O5/c1-5-6-7-10-24(11-14-27(39)15-12-25-13-16-29(40)30(21-25)42-4)19-26-20-28(38-33(35)37-3)32(41)31(22-26)43-34(23-36-2)17-8-9-18-34/h11,13-14,16,20-22,24,36,40-41H,5-10,12,15,17-19,23H2,1-4H3,(H3,35,37,38) 1224.0;653.0;908.0;753.0;1224.0;1629.0;1584.0;1684.0;1584.0;1684.0;908.0;1144.0;1244.0 2 98.0333:c([c])(c([c])O[C])[O];111.0416:[c]1[c][c][c]c(c1[O])[O];126.0659:c([c])([c][O])[N]C(=[N])[N][C];140.0822:[C]1[C][C]C([C]1)([C])O[c][c][O];142.0607:c([c][N]C(=[N])[N][C])([c][O])[O];143.066:c([c][N]C(=[N])[N][C])([c][O])[O];155.0692:c([c])(c([c][O])[O])[N]C(=[N])[N][C];156.075:c([c])(c([c][O])[O])[N]C(=[N])[N][C];271.1512:[C]1[C][C]C([C]1)([C][N][C])Oc2[c][c][c]c([c]2)[N]C(=[N])[N][C];469.2386:[C](=[C][C][C]c1[c]c(c(c([c]1)O[C][C][N][C])[O])[N]C(=[N])[N][C])C([C][C]c2[c][c]c(c([c]2)O[C])[O])=O;470.2442:[C](=[C][C][C]c1[c]c(c(c([c]1)O[C][C][N][C])[O])[N]C(=[N])[N][C])C([C][C]c2[c][c]c(c([c]2)O[C])[O])=O;509.2709:[C]1[C][C]C([C]1)([C][N])Oc2[c]c([C][C][C]=[C]C([C][C]c3[c][c]c(c([c]3)O[C])[O])=O)[c]c(c2[O])[N]C(=[N])[N][C];510.2758:[C]1[C][C]C([C]1)([C][N])Oc2[c]c([C][C][C]=[C]C([C][C]c3[c][c]c(c([c]3)O[C])[O])=O)[c]c(c2[O])[N]C(=[N])[N][C] 594.3781207000001 CNP0101890 C34H50N4O5 98.0333:[C5H6O2]+;111.0416:[C6H4O2+2H]+H+;126.0659:[C5H8N3O]+;140.0822:[C8H10O2+H]+H+;142.0607:[C5H7N3O2]+H+;143.066:[C5H7N3O2+H]+H+;155.0692:[C6H8N3O2]+H+;156.075:[C6H8N3O2+H]+H+;271.1512:[C15H21N4O-2H]+;469.2386:[C25H31N4O5+H]+H+;470.2442:[C25H31N4O5+2H]+H+;509.2709:[C28H36N4O5]+H+;510.2758:[C28H36N4O5+H]+H+ UHFFFAOYSA YOZAVRBTQDDFDF 318.9078704815827 98.0333_127.8;111.0416_171.9;126.0659_204.4;140.0822_132.4;142.0607_325.3;143.066_86.0;155.0692_325.3;156.075_232.3;271.1512_106.9;469.2386_209.1;470.2442_123.1;509.2709_999.0;510.2758_325.3 13 34 194 194_CNP0101890 0.7462166473757376 0.5823502739186307 InChI=1S/C33H54O9/c1-17-5-12-33(39-16-17)18(2)25-23(41-33)13-22-20-7-11-32(42-29-28(38)27(37)26(36)24(15-34)40-29)14-19(35)6-10-31(32,4)21(20)8-9-30(22,25)3/h17-29,34-38H,5-16H2,1-4H3 1156.0;1056.0;1056.0;1504.0;1156.0;1156.0;1492.0;1392.0;1392.0;1044.0;1404.0;1044.0;796.0;1244.0;1144.0 2 98.0333:[C]1[C][C][C]O[C]1[O];111.0416:[C]1([C])[C][C]([C])O[C]1[O];126.0659:[C]1[C][C][C]OC1([C][C])[O];140.0822:[C]1[C][C]([C]C([C])([C]1[C])[O])[O];199.0946:[C]1[C][C]([C][C]([C]1[C])O[C]O[C][C][O])[O];200.1026:[C]1[C][C]([C][C]([C]1[C])O[C]O[C][C][O])[O];230.1132:[C]1[C][C]([C][C]([C]1[C])O[C]([C][O])O[C][C][O])[O];259.1153:[C]1[C][C]([C][C]([C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];271.1512:[C]1[C][C]([C]C2([C][C][C][C]C12[C])O[C]([C]([C][O])[O])[O])[O];287.1479:[C]1[C][C]([C]C([C][C])([C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];303.1428:[C]1[C][C]([C]C([C])([C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O];315.1728:[C]1[C][C]([C]C2([C][C][C][C]C12[C])O[C]3[C]([C]([C]([C]O3)[O])[O])[O])[O];331.1714:[C]1[C][C]([C]C2([C][C][C][C][C]12)O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O])[O];509.2709:[C]1[C][C]2[C]([C][C]C3([C][C]([C][C]C23[C])[O])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[C]5[C][C]6[C]([C][C]([O])O6)C15[C];510.2758:[C]1[C][C]2[C]([C][C]C3([C][C]([C][C]C23[C])[O])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[C]5[C][C]6[C]([C][C]([O])O6)C15[C] 594.376783308 CNP0337921 C33H54O9 98.0333:[C5H7O2-H]+;111.0416:[C6H8O2-H]+;126.0659:[C7H11O2-H]+;140.0822:[C8H13O2-H]+;199.0946:[C10H16O4-H]+;200.1026:[C10H16O4]+;230.1132:[C11H18O5]+;259.1153:[C12H19O6]+;271.1512:[C14H22O5]+H+;287.1479:[C14H22O6]+H+;303.1428:[C14H24O7-H]+;315.1728:[C16H24O6+2H]+H+;331.1714:[C16H25O7+H]+H+;509.2709:[C27H41O9]+;510.2758:[C27H41O9]+H+ UHFFFAOYSA RFWDLANNVUEQEL 312.36551093684307 98.0333_127.8;111.0416_171.9;126.0659_204.4;140.0822_132.4;199.0946_371.7;200.1026_557.6;230.1132_418.2;259.1153_120.8;271.1512_106.9;287.1479_144.0;303.1428_181.2;315.1728_90.6;331.1714_371.7;509.2709_999.0;510.2758_325.3 15 34 194 194_CNP0337921 0.7486842934020919 0.5737063774214951 InChI=1S/C33H54O9/c1-16-5-10-33(39-15-16)17(2)26-24(42-33)13-21-19-12-23(35)22-11-18(6-8-31(22,3)20(19)7-9-32(21,26)4)40-30-29(38)28(37)27(36)25(14-34)41-30/h16-30,34-38H,5-15H2,1-4H3 1156.0;1056.0;1056.0;1504.0;1156.0;1156.0;1156.0;1144.0;1256.0;1044.0;1404.0;1044.0;796.0;1244.0;1144.0 2 98.0333:[C]1[C][C][C]O[C]1[O];111.0416:[C]1([C])[C][C]([C])O[C]1[O];126.0659:[C]1[C][C][C]OC1([C][C])[O];140.0822:[C]1[C][C]([C][C]([C][O])[C]1[C])[O];215.0883:[C][C][C]([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];243.121:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];258.1426:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];259.1153:[C]1[C][C]([C][C][C]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];271.1512:[C]1[C][C]([C][C]2[C]([C][C][C]C12[C])[O])O[C]([C]([C][O])[O])[O];287.1479:[C]1[C][C]([C][C]([C]([C])[O])[C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];303.1428:[C]1[C][C]([C][C]([C][O])[C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];315.1728:[C]1[C][C]([C][C]2[C]([C][C][C]C12[C])[O])O[C]3[C]([C]([C]([C]O3)[O])[O])[O];331.1714:[C]1[C][C]([C][C]2[C]([C][C][C][C]12)[O])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O];509.2709:[C]1[C][C]([C][C]2[C]([C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C][C]([O])O5)C12[C])[O])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O];510.2758:[C]1[C][C]([C][C]2[C]([C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C][C]([O])O5)C12[C])[O])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O] 594.376783308 CNP0108234 C33H54O9 98.0333:[C5H7O2-H]+;111.0416:[C6H8O2-H]+;126.0659:[C7H11O2-H]+;140.0822:[C8H13O2-H]+;215.0883:[C10H16O5-H]+;243.121:[C12H17O5+H]+H+;258.1426:[C13H19O5+2H]+H+;259.1153:[C12H19O6]+;271.1512:[C14H22O5]+H+;287.1479:[C14H22O6]+H+;303.1428:[C14H24O7-H]+;315.1728:[C16H24O6+2H]+H+;331.1714:[C16H25O7+H]+H+;509.2709:[C27H41O9]+;510.2758:[C27H41O9]+H+ UHFFFAOYSA MLRAUEYLTHBQRD 307.7290313699249 98.0333_127.8;111.0416_171.9;126.0659_204.4;140.0822_132.4;215.0883_158.0;243.121_441.4;258.1426_79.0;259.1153_120.8;271.1512_106.9;287.1479_144.0;303.1428_181.2;315.1728_90.6;331.1714_371.7;509.2709_999.0;510.2758_325.3 15 34 194 194_CNP0108234 0.743856619038566 0.524225718158213 InChI=1S/C40H50O4/c41-34-22-18-31(19-23-34)36-25-29-15-16-32-17-20-33-21-24-35(42)27-40(33,38(32)26-29)37(39(43)44)14-8-7-13-30(36)12-4-2-1-3-9-28-10-5-6-11-28/h5,7-8,10,15-20,22-23,26,28,30,33,35-37,41-42H,1-4,6,9,11-14,21,24-25,27H2,(H,43,44) 696.0;796.0;1592.0;1044.0;1492.0;1044.0;1392.0;1392.0;1392.0;1392.0;1392.0;1492.0;1492.0;1492.0;1492.0;1044.0;1392.0;1256.0;1244.0;448.0 2 98.0333:[C](=[C])[C][C]C(=O)[O];111.0416:[C](=[C][C])[C][C]C(=O)[O];126.0659:[C](=[C][C][C])[C][C]C(=O)[O];127.0371:[C]([C][C][C]([C])C(=O)[O])[O];140.0822:[C](=[C][C][C][C])[C][C]C(=O)[O];142.0607:[C]([C])([C][C][C]([C])C(=O)[O])[O];143.066:[C]([C])([C][C][C]([C])C(=O)[O])[O];155.0692:[C]1[C][C][C]([C][C]1[O])[C]C(=O)[O];156.075:[C]1[C][C][C]([C][C]1[O])[C]C(=O)[O];183.0988:[C](=[C])[C][C](C(=O)[O])[C][C][C]([C][C])[O];184.1081:[C](=[C])[C][C](C(=O)[O])[C][C][C]([C][C])[O];259.1153:[c]1[c]c([C][C]c2[c][c]c([c][c]2)[O])[c]c3c1[C]=[C][C][C]3[C];287.1479:[c]1[c]c([C][C]c2[c][c]c([c][c]2)[O])[c]c3c1[C]=[C][C]([C][C])[C]3[C];303.1428:[c]1[c]c([C][C]c2[c][c]c([c][c]2)[O])[c]c3c1[C]=[C][C][C]3[C][C]([C])[O];331.1714:[c]1[c]c([C][C]([C])c2[c][c]c([c][c]2)[O])[c]c3c1[C]=[C][C]4[C][C][C]([C][C]43)[O];347.1674:[c]1[c]c([C][C]c2[c][c]c([c][c]2)[O])[c]c3c1[C]=[C][C]([C][C])C3([C])[C]C(=O)[O];375.1989:[c]1[c]c([C][C]c2[c][c][c][c][c]2)[c]c3c1[C]=[C][C]4[C][C][C]([C]C43[C]([C])C(=O)[O])[O];469.2386:[C]([C])[C][C][C]([C]c1[c][c]c2[C]=[C][C]3[C][C][C]([C]C3([C]([C][C]=[C])C(=O)[O])c2[c]1)[O])c4[c][c]c([c][c]4)[O];470.2442:[C]1=[C][C][C]([C][C])[C]([C]c2[c][c]c3[C]=[C][C]4[C][C][C]([C]C4([C]([C]1)C(=O)[O])c3[c]2)[O])c5[c][c]c([c][c]5)[O];510.2758:[C]([C][C][C][C][C]=[C])[C][C][C][C]([C]c1[c][c]c2[C]=[C][C]3[C][C][C]([C]C3([C]C(=O)[O])c2[c]1)[O])c4[c][c]c([c][c]4)[O] 594.3709100799999 CNP0412267 C40H50O4 98.0333:[C5H6O2]+;111.0416:[C6H8O2-H]+;126.0659:[C7H9O2]+H+;127.0371:[C6H8O3-H]+;140.0822:[C8H11O2]+H+;142.0607:[C7H10O3]+;143.066:[C7H10O3]+H+;155.0692:[C8H11O3]+;156.075:[C8H11O3]+H+;183.0988:[C10H14O3]+H+;184.1081:[C10H14O3+H]+H+;259.1153:[C19H16O-H]+;287.1479:[C21H20O-H]+;303.1428:[C21H20O2-H]+;331.1714:[C23H23O2]+;347.1674:[C23H22O3]+H+;375.1989:[C25H24O3+2H]+H+;469.2386:[C31H35O4-2H]+;470.2442:[C31H35O4-H]+;510.2758:[C34H40O4-2H]+ UHFFFAOYSA NSXGVHKTFSXWKX 281.1882154649828 98.0333_127.8;111.0416_171.9;126.0659_204.4;127.0371_348.5;140.0822_132.4;142.0607_325.3;143.066_86.0;155.0692_325.3;156.075_232.3;183.0988_160.3;184.1081_127.8;259.1153_120.8;287.1479_144.0;303.1428_181.2;331.1714_371.7;347.1674_255.6;375.1989_181.2;469.2386_209.1;470.2442_123.1;510.2758_325.3 20 34 194 194_CNP0412267 0.7160225780340708 0.5158579959225881 InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-24(42-33)12-21-19-6-5-18-11-23(40-30-29(38)28(37)27(36)25(14-34)41-30)22(35)13-32(18,4)20(19)8-9-31(21,26)3/h16-30,34-38H,5-15H2,1-4H3 1156.0;1056.0;1056.0;1504.0;1156.0;1156.0;1044.0;1404.0;1044.0;796.0;1244.0;1044.0 2 98.0333:[C]1[C][C][C]O[C]1[O];111.0416:[C]1([C])[C][C]([C])O[C]1[O];126.0659:[C]1[C][C][C]OC1([C][C])[O];140.0822:[C]1([C])[C][C]([C]([C][C]1[C])[O])[O];259.1153:[C]1[C][C]([C]([C][C]1[C])[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];271.1512:[C]1[C][C]2[C][C]([C]([C]C2([C])[C][C]1)[O])O[C]([C]([C][O])[O])[O];287.1479:[C][C][C]1[C][C]([C]([C][C]1[C])[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];303.1428:[C]1([C])[C][C]([C]([C][C]1[C])[O])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];315.1728:[C]1[C][C]2[C][C]([C]([C]C2([C])[C][C]1)[O])O[C]3[C]([C]([C]([C]O3)[O])[O])[O];331.1714:[C]1([C])[C][C]([C]([C]C1([C])[C][C])[O])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];509.2709:[C]1[C][C]2[C][C]([C]([C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)[O])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O];510.2758:[C]1[C][C]2[C][C]([C]([C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)[O])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O] 594.376783308 CNP0256280 C33H54O9 98.0333:[C5H7O2-H]+;111.0416:[C6H8O2-H]+;126.0659:[C7H11O2-H]+;140.0822:[C8H13O2-H]+;259.1153:[C12H18O6]+H+;271.1512:[C14H22O5]+H+;287.1479:[C14H22O6]+H+;303.1428:[C14H24O7-H]+;315.1728:[C16H24O6+2H]+H+;331.1714:[C16H27O7]+;509.2709:[C27H41O9]+;510.2758:[C27H41O9]+H+ UHFFFAOYSA YTZASGUOZDZYSL 276.69987236879024 98.0333_127.8;111.0416_171.9;126.0659_204.4;140.0822_132.4;259.1153_120.8;271.1512_106.9;287.1479_144.0;303.1428_181.2;315.1728_90.6;331.1714_371.7;509.2709_999.0;510.2758_325.3 12 34 194 194_CNP0256280 0.711547908675563 0.5158579959225881 InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)13-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)12-25(35)32(18,4)21(20)8-9-31(22,26)3/h16-30,34-38H,5-15H2,1-4H3 1156.0;1056.0;1056.0;1504.0;1156.0;1156.0;1044.0;1404.0;1044.0;796.0;1244.0;1044.0 2 98.0333:[C]1[C][C][C]O[C]1[O];111.0416:[C]1([C])[C][C]([C])O[C]1[O];126.0659:[C]1[C][C][C]OC1([C][C])[O];140.0822:[C]1([C])[C][C]([C][C]([C]1[C])[O])[O];259.1153:[C]1[C][C]([C][C]([C]1[C])[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];271.1512:[C]1[C][C]2[C][C]([C][C](C2([C])[C][C]1)[O])O[C]([C]([C][O])[O])[O];287.1479:[C][C][C]1[C][C]([C][C]([C]1[C])[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];303.1428:[C]1([C])[C][C]([C][C]([C]1[C])[O])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];315.1728:[C]1[C][C]2[C][C]([C][C](C2([C])[C][C]1)[O])O[C]3[C]([C]([C]([C]O3)[O])[O])[O];331.1714:[C]1([C])[C][C]([C][C](C1([C])[C][C])[O])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];509.2709:[C]1[C][C]2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)[O])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O];510.2758:[C]1[C][C]2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)[O])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O] 594.376783308 CNP0260799 C33H54O9 98.0333:[C5H7O2-H]+;111.0416:[C6H8O2-H]+;126.0659:[C7H11O2-H]+;140.0822:[C8H13O2-H]+;259.1153:[C12H18O6]+H+;271.1512:[C14H22O5]+H+;287.1479:[C14H22O6]+H+;303.1428:[C14H24O7-H]+;315.1728:[C16H24O6+2H]+H+;331.1714:[C16H27O7]+;509.2709:[C27H41O9]+;510.2758:[C27H41O9]+H+ UHFFFAOYSA FAQQQQPJMKUJRW 276.69987236879024 98.0333_127.8;111.0416_171.9;126.0659_204.4;140.0822_132.4;259.1153_120.8;271.1512_106.9;287.1479_144.0;303.1428_181.2;315.1728_90.6;331.1714_371.7;509.2709_999.0;510.2758_325.3 12 34 194 194_CNP0260799 0.711547908675563 0.5158579959225881 InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)13-22-20-6-5-18-11-19(35)12-25(32(18,4)21(20)8-9-31(22,26)3)41-30-29(38)28(37)27(36)24(14-34)40-30/h16-30,34-38H,5-15H2,1-4H3 1156.0;1056.0;1056.0;1504.0;1156.0;1156.0;1044.0;1404.0;1044.0;796.0;1244.0;1044.0 2 98.0333:[C]1[C][C][C]O[C]1[O];111.0416:[C]1([C])[C][C]([C])O[C]1[O];126.0659:[C]1[C][C][C]OC1([C][C])[O];140.0822:[C]1([C])[C][C]([C][C]([C]1[C])[O])[O];259.1153:[C]1[C][C]([C][C]([C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];271.1512:[C]1[C][C]2[C][C]([C][C](C2([C])[C][C]1)O[C]([C]([C][O])[O])[O])[O];287.1479:[C][C][C]1[C][C]([C][C]([C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];303.1428:[C]1([C])[C][C]([C][C]([C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O];315.1728:[C]1[C][C]2[C][C]([C][C](C2([C])[C][C]1)O[C]3[C]([C]([C]([C]O3)[O])[O])[O])[O];331.1714:[C]1([C])[C][C]([C][C](C1([C])[C][C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O];509.2709:[C]1[C][C]2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])[O];510.2758:[C]1[C][C]2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])[O] 594.376783308 CNP0333413 C33H54O9 98.0333:[C5H7O2-H]+;111.0416:[C6H8O2-H]+;126.0659:[C7H11O2-H]+;140.0822:[C8H13O2-H]+;259.1153:[C12H18O6]+H+;271.1512:[C14H22O5]+H+;287.1479:[C14H22O6]+H+;303.1428:[C14H24O7-H]+;315.1728:[C16H24O6+2H]+H+;331.1714:[C16H27O7]+;509.2709:[C27H41O9]+;510.2758:[C27H41O9]+H+ UHFFFAOYSA NGIWZTHACNOTTF 276.69987236879024 98.0333_127.8;111.0416_171.9;126.0659_204.4;140.0822_132.4;259.1153_120.8;271.1512_106.9;287.1479_144.0;303.1428_181.2;315.1728_90.6;331.1714_371.7;509.2709_999.0;510.2758_325.3 12 34 194 194_CNP0333413 0.711547908675563 0.5107513183398007 InChI=1S/C33H54O9/c1-16-5-10-33(39-15-16)17(2)26-24(42-33)13-21-19-12-23(40-30-29(38)28(37)27(36)25(14-34)41-30)22-11-18(35)6-8-31(22,3)20(19)7-9-32(21,26)4/h16-30,34-38H,5-15H2,1-4H3 1156.0;1056.0;1056.0;1504.0;1156.0;1156.0;1492.0;1404.0;1044.0;796.0;1244.0;1144.0 2 98.0333:[C]1[C][C][C]O[C]1[O];111.0416:[C]1([C])[C][C]([C])O[C]1[O];126.0659:[C]1[C][C][C]OC1([C][C])[O];140.0822:[C]1[C][C]([C][C]([C][O])[C]1[C])[O];259.1153:[C]([C])([C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[C]([C])[C];271.1512:[C]1[C][C]([C][C]2[C]([C][C][C]C12[C])O[C]([C]([C][O])[O])[O])[O];287.1479:[C]1[C][C]([C][C]([C]([C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[C]1[C])[O];303.1428:[C]1[C][C]([C][C]([C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[C]1[C])[O];315.1728:[C]1[C][C]([C][C]2[C]([C][C][C]C12[C])O[C]3[C]([C]([C]([C]O3)[O])[O])[O])[O];331.1714:[C]1[C][C]([C][C]2[C]([C][C][C][C]12)O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O])[O];509.2709:[C]1[C][C]([C][C]2[C]([C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C][C]([O])O5)C12[C])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])[O];510.2758:[C]1[C][C]([C][C]2[C]([C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C][C]([O])O5)C12[C])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])[O] 594.376783308 CNP0258114 C33H54O9 98.0333:[C5H7O2-H]+;111.0416:[C6H8O2-H]+;126.0659:[C7H11O2-H]+;140.0822:[C8H13O2-H]+;259.1153:[C12H20O6-H]+;271.1512:[C14H22O5]+H+;287.1479:[C14H22O6]+H+;303.1428:[C14H24O7-H]+;315.1728:[C16H24O6+2H]+H+;331.1714:[C16H25O7+H]+H+;509.2709:[C27H41O9]+;510.2758:[C27H41O9]+H+ UHFFFAOYSA DQGDIBFTBNPWKO 273.96071344025853 98.0333_127.8;111.0416_171.9;126.0659_204.4;140.0822_132.4;259.1153_120.8;271.1512_106.9;287.1479_144.0;303.1428_181.2;315.1728_90.6;331.1714_371.7;509.2709_999.0;510.2758_325.3 12 34 194 194_CNP0258114 0.7086957948797322 0.5062301212961662 InChI=1S/C33H54O9/c1-16(2)10-20(36)11-17(3)27-24(41-31-30(40)29(39)28(38)25(15-34)42-31)14-22-26-21(7-9-33(22,27)5)32(4)8-6-19(35)12-18(32)13-23(26)37/h13,16-17,19,21-31,34-35,37-40H,6-12,14-15H2,1-5H3 1044.0;1492.0;1044.0;1492.0;1392.0;1044.0;1044.0;1044.0;1044.0;1044.0;796.0 2 98.0333:[C]([C][C][O])=[C][C][O];111.0416:[C]([C][C][O])=[C][C]([C])[O];126.0659:[C]([C][C]([C])[O])=[C][C]([C])[O];140.0822:[C]1[C][C]([C]C(=[C][C][O])[C]1)[O];259.1153:[C]1[C][C]([C][C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];287.1479:[C]([C])[C]1[C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];303.1428:[C]([C])([C]C([C])=O)[C][C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];315.1728:[C]([C])C1([C])[C][C][C]([C]1[C][C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];331.1714:[C]([C])([C])[C]C([C][C]([C])[C][C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])=O;509.2709:[C]1[C][C]([C]C2=[C][C]([C]([C]C12[C])[C]3[C][C]([C]([C]([C])[C][C]=O)[C]3[C])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[O])[O];510.2758:[C]1[C][C]([C]C2=[C][C]([C]([C]C12[C])[C]3[C][C]([C]([C]([C])[C][C]=O)[C]3[C])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[O])[O] 594.376783308 CNP0191593 C33H54O9 98.0333:[C5H7O2-H]+;111.0416:[C6H8O2-H]+;126.0659:[C7H10O2]+;140.0822:[C8H11O2]+H+;259.1153:[C12H19O6]+;287.1479:[C14H23O6]+;303.1428:[C14H23O7]+;315.1728:[C16H27O6]+;331.1714:[C16H28O7-H]+;509.2709:[C27H41O9]+;510.2758:[C27H41O9]+H+ UHFFFAOYSA KBHHWUOOIHVWAV 271.53559905836266 98.0333_127.8;111.0416_171.9;126.0659_204.4;140.0822_132.4;259.1153_120.8;287.1479_144.0;303.1428_181.2;315.1728_90.6;331.1714_371.7;509.2709_999.0;510.2758_325.3 11 34 194 194_CNP0191593 0.7347949358400387 0.4555942835253516 InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)25-22(42-33)12-21-20-6-5-18-11-19(35)8-9-31(18,3)26(20)23(13-32(21,25)4)40-30-29(38)28(37)27(36)24(14-34)41-30/h16-30,34-38H,5-15H2,1-4H3 1156.0;1056.0;1056.0;1504.0;1156.0;1392.0;1492.0;1492.0;1392.0;1392.0 2 98.0333:[C]1[C][C][C]O[C]1[O];111.0416:[C]1([C])[C][C]([C])O[C]1[O];126.0659:[C]1[C][C][C]OC1([C][C])[O];140.0822:[C]1([C])[C][C]([C])OC1([C])O[C];259.1153:[C]([C])([C][C]([C])[C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];303.1428:[C]([C][C]([C])[O])[C]([C])[C][C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];315.1728:[C]1[C][C]C([C])([C])[C]([C]1)[C]([C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];331.1714:[C]([C])([C][C]([C])[O])C([C])([C])[C][C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];509.2709:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C]1[C]4[C][C]5[C]([C][C]([O])O5)C4([C])[C][C]3O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])[O];510.2758:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C]1[C]4[C][C]5[C]([C][C]([O])O5)C4([C])[C][C]3O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])[O] 594.3767833080001 CNP0337602 C33H54O9 98.0333:[C5H7O2-H]+;111.0416:[C6H8O2-H]+;126.0659:[C7H11O2-H]+;140.0822:[C8H12O2]+;259.1153:[C12H20O6-H]+;303.1428:[C14H24O7-H]+;315.1728:[C16H26O6]+H+;331.1714:[C16H27O7]+;509.2709:[C27H41O9]+;510.2758:[C27H41O9]+H+ UHFFFAOYSA UNWJYPLUPZOPMO 244.37515963663145 98.0333_127.8;111.0416_171.9;126.0659_204.4;140.0822_132.4;259.1153_120.8;303.1428_181.2;315.1728_90.6;331.1714_371.7;509.2709_999.0;510.2758_325.3 10 34 194 194_CNP0337602 0.6778902197516575 0.3768514251257779 InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-20,35-37,41-43H,25-26H2,1-10H3 1044.0;1492.0;1044.0;1392.0;1244.0;696.0;1244.0;1244.0 2 98.0333:C([C])(=[C])C([C][O])=O;111.0416:C([C])(=[C])C([C]([C])[O])=O;126.0659:C(#[C])[C]=C([C])[C]([C][O])[O];140.0822:[C]1=[C][C]([C]([C]C1([C])[C])[O])[O];287.1479:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])[C]=O;331.1714:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])C([C]([C])[O])=O;509.2709:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])[C]([C]([C])[O])[O])[C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])C([C]([C])[O])=O;510.2758:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])[C]([C]([C])[O])[O])[C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])C([C]([C])[O])=O 594.37091008 CNP0286241 C40H50O4 98.0333:[C5H5O2]+H+;111.0416:[C6H7O2]+;126.0659:[C7H7O2+2H]+H+;140.0822:[C8H12O2]+;287.1479:[C21H21O-2H]+;331.1714:[C23H25O2-2H]+;509.2709:[C34H38O4-H]+;510.2758:[C34H38O4]+ UHFFFAOYSA LXUQYKJMQWQSFH 202.13846069751992 98.0333_127.8;111.0416_171.9;126.0659_204.4;140.0822_132.4;287.1479_144.0;331.1714_371.7;509.2709_999.0;510.2758_325.3 8 34 194 194_CNP0286241 0.6249870109850049 0.3763965787552518 InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,41-42H,25-26H2,1-10H3 1044.0;1492.0;1044.0;1392.0;1244.0;796.0;1244.0;1244.0 2 98.0333:C([C])(=[C])C([C][O])=O;111.0416:C([C])(=[C])C([C]([C])[O])=O;126.0659:[C](=[C])[C]=C([C])C([C][O])=O;140.0822:[C]1=[C]C([C]([C]C1([C])[C])[O])=O;287.1479:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])[C]=O;331.1714:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])C([C]([C])[O])=O;509.2709:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C([C]([C])[O])=O)[C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])C([C]([C])[O])=O;510.2758:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C([C]([C])[O])=O)[C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])C([C]([C])[O])=O 594.37091008 CNP0155445 C40H50O4 98.0333:[C5H5O2]+H+;111.0416:[C6H7O2]+;126.0659:[C7H7O2+2H]+H+;140.0822:[C8H10O2+H]+H+;287.1479:[C21H21O-2H]+;331.1714:[C23H25O2-2H]+;509.2709:[C34H38O4-H]+;510.2758:[C34H38O4]+ UHFFFAOYSA BZQRJBLJDFPOBX 201.89448670919995 98.0333_127.8;111.0416_171.9;126.0659_204.4;140.0822_132.4;287.1479_144.0;331.1714_371.7;509.2709_999.0;510.2758_325.3 8 34 194 194_CNP0155445 0.6225501225374866 0.3548718796909136 InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-25,36,41-42H,26H2,1-10H3 960.0;1492.0;796.0;1392.0;1244.0;796.0;1244.0 2 98.0333:[C]([C])C(C(=[C])[O])=O;111.0416:C(=[C][C]([C])[C])([C]=O)[O];126.0659:[C](=[C])[C]=C([C])C([C][O])=O;140.0822:[C]1=[C]C([C]([C]C1([C])[C])[O])=O;331.1714:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C(C(=[C])[O])=O)[C]=C([C])[C]=[C];509.2709:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C(C(=[C])[O])=O)[C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C([C]([C])[O])=O;510.2758:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C(C(=[C])[O])=O)[C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C([C]([C])[O])=O 594.3709100799999 CNP0217812 C40H50O4 98.0333:[C5H5O2]+H+;111.0416:[C6H8O2-H]+;126.0659:[C7H7O2+2H]+H+;140.0822:[C8H10O2+H]+H+;331.1714:[C23H25O2-2H]+;509.2709:[C34H38O4-H]+;510.2758:[C34H38O4]+ UHFFFAOYSA RXXKAJLYZUKPQH 190.34890336852263 98.0333_127.8;111.0416_171.9;126.0659_204.4;140.0822_132.4;331.1714_371.7;509.2709_999.0;510.2758_325.3 7 34 194 194_CNP0217812 0.616711639805886 0.3548718796909136 InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35,41H,25-26H2,1-10H3 960.0;1492.0;796.0;1392.0;1244.0;796.0;1244.0 2 98.0333:[C]([C])C(C([C])=O)=O;111.0416:C([C][C]([C])[C])([C]=O)=O;126.0659:[C](=[C])[C]=C([C])C([C][O])=O;140.0822:[C]1=[C]C([C]([C]C1([C])[C])[O])=O;331.1714:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C(C([C])=O)=O;509.2709:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C([C]([C])[O])=O)[C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C(C([C])=O)=O;510.2758:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C([C]([C])[O])=O)[C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C(C([C])=O)=O 594.3709100799999 CNP0329531 C40H50O4 98.0333:[C5H5O2]+H+;111.0416:[C6H8O2-H]+;126.0659:[C7H7O2+2H]+H+;140.0822:[C8H10O2+H]+H+;331.1714:[C23H25O2-2H]+;509.2709:[C34H38O4-H]+;510.2758:[C34H38O4]+ UHFFFAOYSA SMEOIWGPBCHFNQ 190.34890336852263 98.0333_127.8;111.0416_171.9;126.0659_204.4;140.0822_132.4;331.1714_371.7;509.2709_999.0;510.2758_325.3 7 34 194 194_CNP0329531 0.6196153487148368 0.3469231349545313 InChI=1S/C33H54O9/c1-19(28(41-21(3)36)12-13-30(5,6)38)25-8-9-26-24-16-29(42-22(4)37)33(39)17-23(40-20(2)35)10-15-32(33,18-34)27(24)11-14-31(25,26)7/h19,23-29,34,38-39H,8-18H2,1-7H3 896.0;1244.0;896.0;1492.0;808.0;896.0;796.0;1044.0;1044.0;1044.0;1244.0;1144.0;696.0;1056.0;1056.0;1056.0;1056.0;1244.0;1256.0;696.0;1156.0;1492.0;1492.0 2 98.0333:[C]([C])[C]OC([C])=O;111.0416:[C]([C])([C])[C]OC([C])=O;126.0659:[C][C][C]([C][C])OC([C])=O;127.0371:C([C])(=O)O[C]([C][C])[C][O];140.0822:[C]([C][C]OC([C])=O)[C]([C])[C];142.0607:[C]([C][C]O[C]=O)C([C])([C])[O];143.066:[C]([C][C]O[C]=O)C([C])([C])[O];155.0692:[C]1[C][C]([C][C]([C]1)[O])OC([C])=O;156.075:[C]1[C][C]([C][C]([C]1)[O])OC([C])=O;171.0628:[C]1[C][C]([C][C]([C]1[C][O])[O])O[C]=O;183.0988:[C]([C][C]([C][C])OC([C])=O)C([C])([C])[O];184.1081:[C]([C][C]([C][C])OC([C])=O)C([C])([C])[O];186.0863:[C]1[C][C]([C][C]([C]1[C][O])[O])OC([C])=O;199.0946:[C]1[C][C][C]C([C]OC([C])=O)([C]1[C][O])[O];200.1026:[C]1[C][C][C]C([C]OC([C])=O)([C]1[C][O])[O];215.0883:[C]1[C][C]([C]C([C]OC([C])=O)([C]1[C][O])[O])[O];230.1132:[C]1[C][C]([C]C([C]([C])OC([C])=O)([C]1[C][O])[O])[O];243.121:[C]1[C][C]([C]C([C]([C])OC([C])=O)([C]1)[O])OC([C])=O;258.1426:[C]1[C][C]([C]C2([C]([C][C][C]C12[C][O])OC([C])=O)[O])[O];259.1153:[C]1[C][C]([C]C([C]OC([C])=O)([C]1[C][O])[O])OC([C])=O;271.1512:[C]1[C][C]([C]C2([C]([C][C][C]([C])C12[C][O])OC([C])=O)[O])[O];287.1479:[C]1[C][C]([C]C([C]OC([C])=O)(C1([C][O])[C][C])[O])OC([C])=O;315.1728:[C][C][C]C1([C][C][C]([C]C1([C]([C])OC([C])=O)[O])OC([C])=O)[C][O] 594.3767833079999 CNP0431541 C33H54O9 98.0333:[C5H8O2-2H]+;111.0416:[C6H9O2-2H]+;126.0659:[C7H12O2-2H]+;127.0371:[C6H8O3-H]+;140.0822:[C8H13O2-H]+;142.0607:[C7H12O3-2H]+;143.066:[C7H12O3-H]+;155.0692:[C8H11O3]+;156.075:[C8H11O3]+H+;171.0628:[C8H11O4]+;183.0988:[C10H17O3-2H]+;184.1081:[C10H17O3-H]+;186.0863:[C9H14O4]+;199.0946:[C10H15O4]+;200.1026:[C10H15O4]+H+;215.0883:[C10H15O5]+;230.1132:[C11H17O5]+H+;243.121:[C12H16O5+2H]+H+;258.1426:[C13H19O5+2H]+H+;259.1153:[C12H18O6]+H+;271.1512:[C14H21O5+H]+H+;287.1479:[C14H21O6+H]+H+;315.1728:[C16H25O6+H]+H+ UHFFFAOYSA MLEGAFNGVKPOIJ 186.0852946400866 98.0333_127.8;111.0416_171.9;126.0659_204.4;127.0371_348.5;140.0822_132.4;142.0607_325.3;143.066_86.0;155.0692_325.3;156.075_232.3;171.0628_302.0;183.0988_160.3;184.1081_127.8;186.0863_464.7;199.0946_371.7;200.1026_557.6;215.0883_158.0;230.1132_418.2;243.121_441.4;258.1426_79.0;259.1153_120.8;271.1512_106.9;287.1479_144.0;315.1728_90.6 23 34 194 194_CNP0431541 0.6577501109336334 0.3445153847557556 InChI=1S/C33H54O9/c1-19(28(42-22(4)36)12-13-30(5,6)38)25-8-9-26-24-16-29(37)33(39)17-23(41-21(3)35)10-15-32(33,18-40-20(2)34)27(24)11-14-31(25,26)7/h19,23-29,37-39H,8-18H2,1-7H3 896.0;1244.0;896.0;1492.0;808.0;896.0;796.0;1044.0;1044.0;1492.0;1244.0;1144.0;1044.0;1044.0;1044.0;1056.0;796.0;1256.0;1256.0;696.0;1156.0;1492.0;1492.0 2 98.0333:[C]([C])[C]OC([C])=O;111.0416:[C]([C])([C])[C]OC([C])=O;126.0659:[C][C][C]([C][C])OC([C])=O;127.0371:C([C])(=O)O[C][C][C]([C])[O];140.0822:[C]([C][C]OC([C])=O)[C]([C])[C];142.0607:[C]([C][C]O[C]=O)C([C])([C])[O];143.066:[C]([C][C]O[C]=O)C([C])([C])[O];155.0692:[C]1[C][C]([C][C]([C]1)[O])OC([C])=O;156.075:[C]1[C][C]([C][C]([C]1)[O])OC([C])=O;171.0628:C([C])(=O)O[C][C]([C])C([C])([C][O])[O];183.0988:[C]([C][C]([C][C])OC([C])=O)C([C])([C])[O];184.1081:[C]([C][C]([C][C])OC([C])=O)C([C])([C])[O];186.0863:[C]1[C][C]([C]C([C][O])([C]1)[O])OC([C])=O;199.0946:[C]1[C][C]([C]C([C]([C])[O])([C]1)[O])OC([C])=O;200.1026:[C]1[C][C]([C]C([C]([C])[O])([C]1)[O])OC([C])=O;215.0883:[C]1[C][C]([C]C([C][O])([C]1[C][O])[O])OC([C])=O;230.1132:[C]1[C][C]([C][C]([C]1[C]OC([C])=O)[O])OC([C])=O;243.121:[C]1[C][C]([C]C([C])([C]1[C]OC([C])=O)[O])OC([C])=O;258.1426:[C]1[C][C]([C]C2([C]([C][C][C]C12[C][O])[O])[O])OC([C])=O;259.1153:[C]1[C][C]([C]C([C][O])([C]1[C]OC([C])=O)[O])OC([C])=O;271.1512:[C]1[C][C]([C]C2([C]([C][C][C]([C])C12[C][O])[O])[O])OC([C])=O;287.1479:[C]1[C][C]([C]C([C][O])(C1([C]OC([C])=O)[C][C])[O])OC([C])=O;315.1728:[C][C][C]C1([C][C][C]([C]C1([C]([C])[O])[O])OC([C])=O)[C]OC([C])=O 594.376783308 CNP0430355 C33H54O9 98.0333:[C5H8O2-2H]+;111.0416:[C6H9O2-2H]+;126.0659:[C7H12O2-2H]+;127.0371:[C6H8O3-H]+;140.0822:[C8H13O2-H]+;142.0607:[C7H12O3-2H]+;143.066:[C7H12O3-H]+;155.0692:[C8H11O3]+;156.075:[C8H11O3]+H+;171.0628:[C8H12O4-H]+;183.0988:[C10H17O3-2H]+;184.1081:[C10H17O3-H]+;186.0863:[C9H13O4]+H+;199.0946:[C10H15O4]+;200.1026:[C10H15O4]+H+;215.0883:[C10H15O5]+;230.1132:[C11H16O5+H]+H+;243.121:[C12H16O5+2H]+H+;258.1426:[C13H19O5+2H]+H+;259.1153:[C12H18O6]+H+;271.1512:[C14H21O5+H]+H+;287.1479:[C14H21O6+H]+H+;315.1728:[C16H25O6+H]+H+ UHFFFAOYSA JLFNMJLWGSCOBA 184.79380710289013 98.0333_127.8;111.0416_171.9;126.0659_204.4;127.0371_348.5;140.0822_132.4;142.0607_325.3;143.066_86.0;155.0692_325.3;156.075_232.3;171.0628_302.0;183.0988_160.3;184.1081_127.8;186.0863_464.7;199.0946_371.7;200.1026_557.6;215.0883_158.0;230.1132_418.2;243.121_441.4;258.1426_79.0;259.1153_120.8;271.1512_106.9;287.1479_144.0;315.1728_90.6 23 34 194 194_CNP0430355 0.6512781324583621 0.3319071643032643 InChI=1S/C33H54O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h5,17-18,20-30,34-39H,6-16H2,1-4H3 1144.0;1244.0;1144.0;1144.0;1244.0;1256.0;1156.0;1604.0;908.0;808.0;1068.0;1068.0;1168.0;1044.0;796.0;1392.0 2 98.0333:[C]1([C])[C][C]O[C]1[O];111.0416:[C]1([C])[C][C]OC1([C])[O];126.0659:[C]1([C])[C][C]([C])OC1([C])[O];140.0822:[C]([C])C1([C]([C])[C][C]([C])O1)[O];143.066:[C]([C])([C])[C]O[C]O[C][C][O];183.0988:[C]([C][C]([C])[C][O])C1([C]([C])[C][C]O1)[O];184.1081:[C]([C][C]([C])[C][O])C1([C]([C])[C][C]O1)[O];186.0863:[C]([C][C]([C])[C]O[C]O[C][C][O])[C][O];215.0883:[C]([C])([C])[C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];230.1132:[C][C][C]([C])[C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];259.1153:[C]([C][C]([C])[C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])[C][O];287.1479:[C]([C][C]([C])[C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])[C]([C][C])[O];303.1428:[C]([C][C]([C])[C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])C([C][C])([O])[O];331.1714:[C]([C][C]([C])[C]O[C]1[C]([C]([C]([C]O1)[O])[O])[O])C2([C]([C])[C][C]([C])O2)[O];347.1674:[C]([C][C]([C])[C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])C2([C]([C])[C][C]O2)[O];375.1989:[C]([C][C]([C])[C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])C2([C]([C])[C][C]([C][C])O2)[O] 594.3767833080001 CNP0144060 C33H54O9 98.0333:[C5H7O2-H]+;111.0416:[C6H9O2-2H]+;126.0659:[C7H11O2-H]+;140.0822:[C8H13O2-H]+;143.066:[C7H13O3-2H]+;183.0988:[C10H17O3-2H]+;184.1081:[C10H17O3-H]+;186.0863:[C9H16O4-2H]+;215.0883:[C10H17O5-2H]+;230.1132:[C11H19O5-H]+;259.1153:[C12H19O6]+;287.1479:[C14H23O6]+;303.1428:[C14H24O7-H]+;331.1714:[C16H26O7]+H+;347.1674:[C16H28O8-H]+;375.1989:[C18H31O8]+ UHFFFAOYSA DFVRTHJUFCVHTR 178.0309130165776 98.0333_127.8;111.0416_171.9;126.0659_204.4;140.0822_132.4;143.066_86.0;183.0988_160.3;184.1081_127.8;186.0863_464.7;215.0883_158.0;230.1132_418.2;259.1153_120.8;287.1479_144.0;303.1428_181.2;331.1714_371.7;347.1674_255.6;375.1989_181.2 16 34 194 194_CNP0144060 0.62557042648034 0.3087332546835508 InChI=1S/C33H54O9/c1-19-21(17-34)28(42-26(19)18-35)29(37)32(4,38)27-9-12-33(39)23-16-25(36)24-15-20(41-14-6-13-40-5)7-10-30(24,2)22(23)8-11-31(27,33)3/h16,19-22,24,26-29,34-35,37-39H,6-15,17-18H2,1-5H3 1492.0;1392.0;808.0;1056.0;896.0;796.0;808.0;708.0;1244.0;1144.0;896.0;908.0;808.0;1244.0;1144.0;1244.0;1492.0;1492.0;1492.0;796.0 2 98.0333:[C](=[C][C]=O)[C]([C])[O];111.0416:[C]([C])[C]([C]=[C][C]=O)[O];126.0659:[C]1([C])[C]([C])[C]O[C]1[C][O];140.0822:[C]1[C][C]([C][C]([C]=O)[C]1[C])[O];142.0607:[C]1([C])[C][C]([C][O])O[C]1[C][O];143.066:[C]1([C])[C][C]([C][O])O[C]1[C][O];155.0692:[C]1([C])[C]([C])[C]([C][O])O[C]1[C][O];156.075:[C]1([C])[C]([C])[C]([C][O])O[C]1[C][O];183.0988:[C]1[C][C](C([C])([C])[C]1[O])C([C])([C][O])[O];184.1081:[C]1[C][C](C([C])([C])[C]1[O])C([C])([C][O])[O];186.0863:[C]1([C])[C][C]([C]([C]([C])[O])[O])O[C]1[C][O];199.0946:[C]1([C])[C]([C])[C]([C]([C]([C])[O])[O])O[C]1[C][O];200.1026:[C]1([C])[C]([C])[C]([C]([C]([C])[O])[O])O[C]1[C][O];215.0883:[C]1([C][O])[C][C]([C][O])O[C]1[C](C([C])([C])[O])[O];230.1132:[C]1([C][O])[C][C]([C][O])O[C]1[C](C([C])([C][C])[O])[O];243.121:[C][C][C]C([C])([C]([C]1[C]([C][O])[C][C]([C][O])O1)[O])[O];258.1426:[C]1([C])[C]([C][O])[C]([C](C([C])([C][C][C])[O])[O])O[C]1[C][O];271.1512:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]([C]O[C]([C][O])[C][C])[O])[O];287.1479:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]([C]([C][C][O])O[C][C][O])[O])[O];315.1728:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]([C]2[C]([C][O])[C]([C])[C]([C][O])O2)[O])[O] 594.376783308 CNP0238366 C33H54O9 98.0333:[C5H4O2+H]+H+;111.0416:[C6H6O2]+H+;126.0659:[C7H11O2-H]+;140.0822:[C8H11O2]+H+;142.0607:[C7H12O3-2H]+;143.066:[C7H12O3-H]+;155.0692:[C8H12O3-H]+;156.075:[C8H12O3]+;183.0988:[C10H17O3-2H]+;184.1081:[C10H17O3-H]+;186.0863:[C9H16O4-2H]+;199.0946:[C10H17O4-2H]+;200.1026:[C10H17O4-H]+;215.0883:[C10H17O5-2H]+;230.1132:[C11H19O5-H]+;243.121:[C12H21O5-2H]+;258.1426:[C13H23O5-H]+;271.1512:[C14H24O5-H]+;287.1479:[C14H24O6-H]+;315.1728:[C16H28O6-H]+ UHFFFAOYSA LYCYYICSHNZPSW 165.6007134563427 98.0333_127.8;111.0416_171.9;126.0659_204.4;140.0822_132.4;142.0607_325.3;143.066_86.0;155.0692_325.3;156.075_232.3;183.0988_160.3;184.1081_127.8;186.0863_464.7;199.0946_371.7;200.1026_557.6;215.0883_158.0;230.1132_418.2;243.121_441.4;258.1426_79.0;271.1512_106.9;287.1479_144.0;315.1728_90.6 20 34 194 194_CNP0238366 0.6354649156175493 0.2195101225419619 InChI=1S/C33H54O9/c1-16(2)22(35)9-6-17(3)26-23(36)13-21-20-8-7-18-12-19(41-31-30(40)29(39)28(38)25(15-34)42-31)10-11-32(18,4)27(20)24(37)14-33(21,26)5/h7,17,19-31,34-40H,1,6,8-15H2,2-5H3 1604.0;1408.0;1520.0;1144.0;1044.0;1244.0;696.0;1492.0;1492.0;1492.0;1156.0 2 98.0333:[C]([C])([C])O[C][C][O];140.0822:[C]1[C][C]([C]C1([C])[C][C][O])[O];215.0883:[C][C][C]([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];243.121:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];258.1426:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];259.1153:[C][C]=[C][C][C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];271.1512:[C][C]=C1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];287.1479:[C]1[C][C]([C]C(=[C])[C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];303.1428:[C]([C][C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[C]([C])[C][C][O];315.1728:[C][C]=C([C][C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])C([C])([C])[C];331.1714:C(=[C])([C][C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])C([C])([C])[C][C][O] 594.376783308 CNP0257832 C33H54O9 98.0333:[C5H8O2-2H]+;140.0822:[C8H13O2-H]+;215.0883:[C10H16O5-H]+;243.121:[C12H17O5+H]+H+;258.1426:[C13H19O5+2H]+H+;259.1153:[C12H19O6]+;271.1512:[C14H20O5+2H]+H+;287.1479:[C14H22O6]+H+;303.1428:[C14H24O7-H]+;315.1728:[C16H25O6+H]+H+;331.1714:[C16H25O7+H]+H+ UHFFFAOYSA CRKXPNOMGZHARG 117.74252482486096 98.0333_127.8;140.0822_132.4;215.0883_158.0;243.121_441.4;258.1426_79.0;259.1153_120.8;271.1512_106.9;287.1479_144.0;303.1428_181.2;315.1728_90.6;331.1714_371.7 11 34 194 194_CNP0257832 0.5607426354573471 0.1949744668539769 InChI=1S/C33H54O9/c1-16(2)23(36)9-6-17(3)27-24(41-31-30(40)29(39)28(38)25(15-34)42-31)13-22-20-8-7-18-12-19(35)10-11-32(18,4)21(20)14-26(37)33(22,27)5/h7,16-17,19-25,27-31,34-36,38-40H,6,8-15H2,1-5H3 1392.0;1044.0;1044.0;1144.0;1044.0;1144.0;1144.0 2 140.0822:[C]([C][C][O])[C]([C])[C][C][C]=O;259.1153:[C]1[C][C]([C][C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];287.1479:[C]([C])[C]1[C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];303.1428:[C]1[C][C]([C]C1([C])C([C])=O)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];315.1728:[C][C][C]([C])[C]1[C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];331.1714:[C]([C])([C])[C]1[C]([C][C]C1([C])[C]=O)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];375.1989:[C]([C][C]([C])[C]1[C]([C][C]C1([C])[C]=O)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[C][O] 594.376783308 CNP0089158 C33H54O9 140.0822:[C8H12O2]+;259.1153:[C12H19O6]+;287.1479:[C14H23O6]+;303.1428:[C14H21O7+H]+H+;315.1728:[C16H27O6]+;331.1714:[C16H25O7+H]+H+;375.1989:[C18H29O8+H]+H+ UHFFFAOYSA OLPFIHXVVPMJJW 104.58190145367878 140.0822_132.4;259.1153_120.8;287.1479_144.0;303.1428_181.2;315.1728_90.6;331.1714_371.7;375.1989_181.2 7 34 194 194_CNP0089158 0.5565003899524393 0.1903310776663372 InChI=1S/C33H54O9/c1-18(7-6-11-30(2,3)42-29-28(39)27(38)26(37)25(17-34)41-29)20-10-14-33(40)22-16-24(36)23-15-19(35)8-12-31(23,4)21(22)9-13-32(20,33)5/h16,18-21,23,25-29,34-35,37-40H,6-15,17H2,1-5H3 1492.0;796.0;1392.0;1044.0;908.0;696.0;796.0;1244.0;908.0;1244.0;1244.0;896.0 2 98.0333:[C]([C])([C][C][C]=O)[O];111.0416:[C]([C][C]C([C]=[C])=O)[O];126.0659:[C]1[C][C]([C][C]([C]=O)[C]1)[O];140.0822:[C]1[C][C]([C][C]([C]=O)[C]1[C])[O];143.066:[C]([C][O])O[C]OC([C])([C])[C];215.0883:[C]([C])C([C])([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];230.1132:[C][C][C]C([C])([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];243.121:[C][C][C]C([C])([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];258.1426:[C]([C][C]C([C])([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O])[C][C];271.1512:[C]([C][C]C([C])([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])[C][C];287.1479:[C]([C][C]C([C])([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[C][C];315.1728:[C]([C][C]C([C])([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[C][C][C][C] 594.3767833079999 CNP0174728 C33H54O9 98.0333:[C5H7O2-H]+;111.0416:[C6H6O2]+H+;126.0659:[C7H9O2]+H+;140.0822:[C8H12O2]+;143.066:[C7H13O3-2H]+;215.0883:[C10H17O5-2H]+;230.1132:[C11H19O5-H]+;243.121:[C12H21O5-2H]+;258.1426:[C13H23O5-H]+;271.1512:[C14H25O5-2H]+;287.1479:[C14H25O6-2H]+;315.1728:[C16H29O6-2H]+ UHFFFAOYSA DFNYUIZVXGEUPJ 102.09124471144747 98.0333_127.8;111.0416_171.9;126.0659_204.4;140.0822_132.4;143.066_86.0;215.0883_158.0;230.1132_418.2;243.121_441.4;258.1426_79.0;271.1512_106.9;287.1479_144.0;315.1728_90.6 12 34 194 194_CNP0174728 0.5548262752088476 0.1807239511167001 InChI=1S/C33H54O9/c1-17(15-34)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)40-30-29(38)28(37)27(36)25(16-35)41-30/h5,17-18,20-30,34-39H,6-16H2,1-4H3 1144.0;1244.0;1144.0;1144.0;1256.0;1244.0;1144.0;1156.0;1408.0;1520.0;1308.0;1244.0;696.0;1492.0 2 98.0333:[C]1([C])[C][C]O[C]1[O];111.0416:[C]1([C])[C][C]OC1([C])[O];126.0659:[C]1([C])[C][C]([C])OC1([C])[O];140.0822:[C]([C])C1([C]([C])[C][C]([C])O1)[O];143.066:[C]([C][C][C][O])C([C][C])([O])[O];183.0988:[C]([C][C][C][O])C1([C]([C])[C][C]([C])O1)[O];184.1081:[C]([C][C][C][O])C1([C]([C])[C][C]([C])O1)[O];215.0883:[C][C][C]([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];243.121:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];258.1426:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];259.1153:[C]1[C][C]([C][C][C]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];271.1512:[C][C]=C1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];287.1479:[C]1[C][C]([C]C(=[C])[C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];315.1728:C(=[C])([C][C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])C([C])([C])[C][C] 594.376783308 CNP0238126 C33H54O9 98.0333:[C5H7O2-H]+;111.0416:[C6H9O2-2H]+;126.0659:[C7H11O2-H]+;140.0822:[C8H13O2-H]+;143.066:[C7H13O3-2H]+;183.0988:[C10H17O3-2H]+;184.1081:[C10H17O3-H]+;215.0883:[C10H16O5-H]+;243.121:[C12H17O5+H]+H+;258.1426:[C13H19O5+2H]+H+;259.1153:[C12H18O6]+H+;271.1512:[C14H20O5+2H]+H+;287.1479:[C14H22O6]+H+;315.1728:[C16H25O6+H]+H+ UHFFFAOYSA CVSQRLPHHIFEEY 96.93810041373976 98.0333_127.8;111.0416_171.9;126.0659_204.4;140.0822_132.4;143.066_86.0;183.0988_160.3;184.1081_127.8;215.0883_158.0;243.121_441.4;258.1426_79.0;259.1153_120.8;271.1512_106.9;287.1479_144.0;315.1728_90.6 14 34 194 194_CNP0238126 0.5352913677291988 0.1600893805947114 InChI=1S/C40H50O4/c1-26(16-18-33(29-12-8-6-9-13-29)30-14-10-7-11-15-30)35-20-21-36-34-19-17-31-24-32(43-27(2)41)22-23-39(31,4)37(34)25-38(40(35,36)5)44-28(3)42/h6-16,18,31-32,34-38H,17,19-25H2,1-5H3 1144.0;1144.0;1392.0;1244.0;1044.0;1756.0;1492.0;1656.0;1244.0 2 98.0333:[C][C][C]([C])O[C]=O;126.0659:C([C])(=O)O[C][C][C][C][C];140.0822:[C]1[C][C]([C][C][C]1[C])O[C]=O;215.0883:[c]1[c][c][c]c([c]1)C(=[C][C]=[C][C])c2[c][c][c][c][c]2;230.1132:[c]1[c][c][c]c([c]1)C(=[C][C]=[C][C][C])c2[c][c][c][c][c]2;243.121:[c]1[c][c][c]c([c]1)C(=[C][C]=[C][C][C][C])c2[c][c][c][c][c]2;258.1426:[c]([c])[c]c([c][c])C(=[C][C]=C([C])[C][C][C])c1[c][c][c][c][c]1;271.1512:[c]1[c][c][c]c([c]1)C(=[C][C]=C([C])[C][C]([C])[C])c2[c][c][c][c][c]2;331.1714:[c]([c])[c]c([c][c])C(=[C][C]=C([C])[C][C]([C])[C]OC([C])=O)c1[c][c][c][c][c]1 594.3709100799999 CNP0295006 C40H50O4 98.0333:[C5H7O2-H]+;126.0659:[C7H10O2]+;140.0822:[C8H11O2]+H+;215.0883:[C17H13-2H]+;230.1132:[C18H15-H]+;243.121:[C19H17-2H]+;258.1426:[C20H19-H]+;271.1512:[C21H20-H]+;331.1714:[C23H23O2]+ UHFFFAOYSA MXSSSAFMPHSRQJ 85.86997105459753 98.0333_127.8;126.0659_204.4;140.0822_132.4;215.0883_158.0;230.1132_418.2;243.121_441.4;258.1426_79.0;271.1512_106.9;331.1714_371.7 9 34 194 194_CNP0295006 0.5187267101719929 1.0 InChI=1S/C8H11NO/c1-6(9)7-2-4-8(10)5-3-7/h2-6,10H,9H2,1H3 1529.0;1529.0;1529.0;908.0;1529.0;1529.0;1629.0;348.0;1324.0;448.0;665.0;665.0;708.0;653.0;305.0;348.0 2 52.0251:[C]([C])[c][c];65.0386:[C]([C])c([c])[c];66.0416:[C]([C])c([c])[c];77.0385:[c]1[c][c][c][c][c]1;91.0544:[c][c]c([c][c])[C][C];92.0574:[c][c]c([c][c])[C][C];93.0702:[c][c]c([c][c])[C][C];94.0425:[c]1[c][c][c][c]c1[O];94.0738:[c][c]c([c])[C]([C])[N];95.0493:[c]1[c][c][c][c]c1[O];102.0465:[c]1[c]c([c][c][c]1)[C][C];103.0542:[c]1[c]c([c][c][c]1)[C][C];104.0565:[c]1[c]c([c][c][c]1)[C][N];105.0444:[c]1[c]c([c][c]c1[O])[C];121.0647:[c]1[c]c([c][c]c1[O])[C][C];122.069:[c]1[c]c([c][c]c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nChI=1S/C8H11NO/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6,9H2,1H3 1224.0;1572.0;1324.0;753.0;865.0;348.0;1529.0;448.0;1324.0;460.0;765.0;305.0;360.0 2 52.0251:[c]([c][c])[c];65.0386:[c]([c][c][c])[c];66.0416:[c]([c])[c][c][N];77.0385:[c]1[c][c][c][c][c]1;91.0544:[c]1[c][c]c([C])[c][c]1;92.0574:[c]1[c][c][c]c([c]1)[N];94.0425:[c]([c])[c][c][C]O[C];94.0738:[c]1[c][c][c]c([c]1)[N];95.0493:[c][c][c][c][C]O[C];104.0565:[c]1[c][c]c([C])c([c]1)[N];105.0444:[c]1[c][c]c([C][O])[c][c]1;121.0647:[c]1[c][c]c([C]O[C])[c][c]1;122.069:[c]1[c][c]c([C][O])c([c]1)[N] 137.084063972 CNP0216942 C8H11NO 52.0251:[C4H4]+;65.0386:[C5H4]+H+;66.0416:[C4H5N-H]+;77.0385:[C6H3+H]+H+;91.0544:[C7H4+2H]+H+;92.0574:[C6H6N]+;94.0425:[C6H6O]+;94.0738:[C6H6N+H]+H+;95.0493:[C6H8O-H]+;104.0565:[C7H7N-H]+;105.0444:[C7H6O-H]+;121.0647:[C8H8O]+H+;122.069:[C7H8NO]+ UHFFFAOYSA ZHERWZMAGGWSIX 458.61144201938873 52.0251_15.4;65.0386_20.4;66.0416_14.1;77.0385_19.5;91.0544_313.3;92.0574_204.3;94.0425_24.1;94.0738_18.2;95.0493_118.1;104.0565_15.0;105.0444_199.8;121.0647_999.0;122.069_68.1 13 19 78 78_CNP0216942 0.7784330795417846 0.8417999257012059 InChI=1S/C8H11NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,6,9H2,1H3 1224.0;1529.0;1584.0;908.0;865.0;1584.0;808.0;1224.0;908.0;460.0;448.0;305.0;360.0 2 52.0251:[c]([c][c])[c];65.0386:[c][c][c][c][C];66.0416:c([c])([C][N])[c];77.0385:[c]1[c][c][c][c][c]1;91.0544:[c]1[c][c]c([C])[c][c]1;92.0574:[c]([c])[c]c([c])[C][N];94.0425:[c]1[c][c][c]c([c]1)[O];94.0738:[c]([c][c][c][C][N])[c];95.0493:[c]1[c][c][c]c([c]1)[O];104.0565:[c]1[c][c]c([C][N])[c][c]1;105.0444:[c]1[c][c][c]c([c]1)O[C];121.0647:[c]1[c][c]c([C])c([c]1)O[C];122.069:[c]1[c][c]c([C][N])c([c]1)[O] 137.084063972 CNP0294075 C8H11NO 52.0251:[C4H4]+;65.0386:[C5H4]+H+;66.0416:[C4H4N]+;77.0385:[C6H2+2H]+H+;91.0544:[C7H4+2H]+H+;92.0574:[C6H6N]+;94.0425:[C6H4O+H]+H+;94.0738:[C6H8N]+;95.0493:[C6H4O+2H]+H+;104.0565:[C7H7N-H]+;105.0444:[C7H6O-H]+;121.0647:[C8H8O]+H+;122.069:[C7H8NO]+ UHFFFAOYSA PXJACNDVRNAFHD 447.423347933348 52.0251_15.4;65.0386_20.4;66.0416_14.1;77.0385_19.5;91.0544_313.3;92.0574_204.3;94.0425_24.1;94.0738_18.2;95.0493_118.1;104.0565_15.0;105.0444_199.8;121.0647_999.0;122.069_68.1 13 19 78 78_CNP0294075 0.7919740306404769 0.8413476436756542 InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3 1529.0;1529.0;1629.0;908.0;865.0;1584.0;808.0;1224.0;908.0;460.0;448.0;305.0;360.0 2 52.0251:c([c])([c])[C];65.0386:[c][c]c([c])[C];66.0416:[c][c]c([c])[C];77.0385:[c]1[c][c][c][c][c]1;91.0544:[c]1[c]c([c][c][c]1)[C];92.0574:[c]([c][c][C][N])[c][c];94.0425:[c]1[c][c][c][c]c1[O];94.0738:[c][c]c([c][c])[C][N];95.0493:[c]1[c][c][c][c]c1[O];104.0565:[c]1[c]c([c][c][c]1)[C][N];105.0444:[c]1[c][c][c][c]c1O[C];121.0647:[c]1[c]c([c][c]c1O[C])[C];122.069:[c]1[c]c([c][c]c1[O])[C][N] 137.084063972 CNP0143724 C8H11NO 52.0251:[C4H3]+H+;65.0386:[C5H4]+H+;66.0416:[C5H4+H]+H+;77.0385:[C6H2+2H]+H+;91.0544:[C7H4+2H]+H+;92.0574:[C6H6N]+;94.0425:[C6H4O+H]+H+;94.0738:[C6H8N]+;95.0493:[C6H4O+2H]+H+;104.0565:[C7H7N-H]+;105.0444:[C7H6O-H]+;121.0647:[C8H8O]+H+;122.069:[C7H8NO]+ UHFFFAOYSA IDPURXSQCKYKIJ 447.1829564437504 52.0251_15.4;65.0386_20.4;66.0416_14.1;77.0385_19.5;91.0544_313.3;92.0574_204.3;94.0425_24.1;94.0738_18.2;95.0493_118.1;104.0565_15.0;105.0444_199.8;121.0647_999.0;122.069_68.1 13 19 78 78_CNP0143724 0.8018952171121823 0.8345825043771624 InChI=1S/C8H11NO/c1-2-3-4-5-6-7-8(9)10/h4-5H,2-3H2,1H3,(H2,9,10) 796.0;696.0;796.0;796.0;448.0;348.0;961.0;348.0;1061.0;1173.0;1073.0;708.0;1161.0;713.0;348.0 2 52.0251:[C](=[C])C#[C];65.0386:[C]([C])=[C]C#[C];66.0416:[C]([C])=[C]C#[C];77.0385:[C]([C])[C]=[C]C#[C];92.0574:[C]([C])[C][C]=[C]C#[C];93.0702:[C]([C])[C][C]=[C]C#[C];94.0425:[C]([C])=[C]C#C[C][O];94.0738:[C]([C])[C][C]=[C]C#[C];95.0493:[C]([C])=[C]C#C[C][O];102.0465:[C]([C])[C][C]=[C]C#C[C];103.0542:[C]([C])[C][C]=[C]C#C[C];104.0565:[C]([C])[C]=[C]C#C[C]=[N];105.0444:[C]([C])[C]=[C]C#C[C][O];121.0647:[C]([C])[C][C]=[C]C#C[C][O];122.069:[C]([C])[C]=[C]C#CC(=[N])[O] 137.084063972 CNP0372311 C8H11NO 52.0251:[C4H2+H]+H+;65.0386:[C5H4]+H+;66.0416:[C5H4+H]+H+;77.0385:[C6H6-H]+;92.0574:[C7H9-H]+;93.0702:[C7H9]+;94.0425:[C6H5O]+H+;94.0738:[C7H9]+H+;95.0493:[C6H5O+H]+H+;102.0465:[C8H8-2H]+;103.0542:[C8H8-H]+;104.0565:[C7H6N]+;105.0444:[C7H7O-2H]+;121.0647:[C8H10O-H]+;122.069:[C7H8NO]+ UHFFFAOYSA BSFALDPDRQICTI 443.587231163013 52.0251_15.4;65.0386_20.4;66.0416_14.1;77.0385_19.5;92.0574_204.3;93.0702_231.6;94.0425_24.1;94.0738_18.2;95.0493_118.1;102.0465_22.7;103.0542_263.4;104.0565_15.0;105.0444_199.8;121.0647_999.0;122.069_68.1 15 19 78 78_CNP0372311 0.7377758674200726 0.8297768984413539 InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3 1324.0;1324.0;1224.0;1529.0;865.0;808.0;1529.0;1224.0;1324.0;460.0;653.0;305.0;348.0 2 52.0251:c([C])([c])[c];65.0386:[c][c]c([C])[c];66.0416:[c][c]c([C])[c];77.0385:[c][c]c([C])[c][c];91.0544:[c]1[c]c([C])[c][c][c]1;92.0574:[c]1[c][c][c]c([c]1)[N];94.0425:[c]([c])c([c][c])O[C];94.0738:[c][c]c([C])[c][c][N];95.0493:[c]([c][c][C])[c]O[C];104.0565:[c]1[c]c([C])[c]c([c]1)[N];105.0444:[c]1[c][c][c][c]c1O[C];121.0647:[c]1[c]c([C])[c][c]c1O[C];122.069:[c]1[c][c][c]c(c1O[C])[N] 137.084063972 CNP0028982 C8H11NO 52.0251:[C4H5-H]+;65.0386:[C5H6-H]+;66.0416:[C5H6]+;77.0385:[C6H5]+;91.0544:[C7H4+2H]+H+;92.0574:[C6H4N+H]+H+;94.0425:[C6H5O]+H+;94.0738:[C6H8N]+;95.0493:[C6H8O-H]+;104.0565:[C7H7N-H]+;105.0444:[C7H5O]+;121.0647:[C8H8O]+H+;122.069:[C7H8NO]+ UHFFFAOYSA WXWCDTXEKCVRRO 441.0330134314579 52.0251_15.4;65.0386_20.4;66.0416_14.1;77.0385_19.5;91.0544_313.3;92.0574_204.3;94.0425_24.1;94.0738_18.2;95.0493_118.1;104.0565_15.0;105.0444_199.8;121.0647_999.0;122.069_68.1 13 19 78 78_CNP0028982 0.7813101233381067 0.7848959963027398 InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3 1584.0;305.0;348.0;1584.0;1324.0;665.0;360.0;765.0;460.0;865.0;653.0 2 52.0251:[c]([c])[c][c];65.0386:[c]([c])[c][c][c];66.0416:[c][c]c([c])[N];77.0385:[c]1[c][c][c][c][c]1;92.0574:[c]1[c]c([c][c][c]1)[N];94.0425:[c]1[c][c][c][c]c1[O];94.0738:[c]1[c]c([c][c][c]1)[N];95.0493:[c]1[c][c][c][c]c1[O];105.0444:[c]1[c][c][c][c]c1O[C];121.0647:[C]([C])Oc1[c][c][c][c][c]1;122.069:[c]1[c]c([c][c]c1O[C])[N] 137.084063972 CNP0071165 C8H11NO 52.0251:[C4H3]+H+;65.0386:[C5H4]+H+;66.0416:[C4H5N-H]+;77.0385:[C6H4]+H+;92.0574:[C6H6N]+;94.0425:[C6H4O+H]+H+;94.0738:[C6H6N+H]+H+;95.0493:[C6H4O+2H]+H+;105.0444:[C7H5O]+;121.0647:[C8H8O]+H+;122.069:[C7H8NO]+ UHFFFAOYSA IMPPGHMHELILKG 417.178457402125 52.0251_15.4;65.0386_20.4;66.0416_14.1;77.0385_19.5;92.0574_204.3;94.0425_24.1;94.0738_18.2;95.0493_118.1;105.0444_199.8;121.0647_999.0;122.069_68.1 11 19 78 78_CNP0071165 0.7345899622546054 0.6248414302516955 InChI=1S/C8H11NO/c10-7-4-3-6-2-1-5-9-8(6)7/h9H,1-5H2 1492.0;1396.0;1306.0;1496.0;1496.0;1396.0;1396.0;653.0;796.0;653.0;1553.0;710.0;610.0 2 52.0251:[C](=[C])[N][C];65.0386:[C]1[C][C]=[C][C]1;66.0416:[C]([C][C])[C]=[C];77.0385:[C]1[C]C([C])=[C][C]1;91.0544:[C]([C])C=1[C][C][C][C]1;92.0574:[C]([C])C=1[C][C][C][C]1;93.0702:[C]([C])C=1[C][C][C][C]1;94.0425:[C]1[C]C([C])=[C]C1=O;94.0738:[C]1[C][C][N][C]=C1[C];95.0493:[C]1[C]C([C])=[C]C1=O;104.0565:[C]([C][C])C=1[C][C][C][C]1;121.0647:[C]([C][C])C=1[C][C]C([C]1)=O;122.069:[C]([C][C])C=1[C][C]C([C]1)=O 137.084063972 CNP0242482 C8H11NO 52.0251:[C3H3N-H]+;65.0386:[C5H4]+H+;66.0416:[C5H6]+;77.0385:[C6H6-H]+;91.0544:[C7H8-H]+;92.0574:[C7H8]+;93.0702:[C7H8]+H+;94.0425:[C6H6O]+;94.0738:[C6H9N-H]+;95.0493:[C6H6O]+H+;104.0565:[C8H10-2H]+;121.0647:[C8H10O-H]+;122.069:[C8H10O]+ UHFFFAOYSA JOAMMKKZSZEDHD 332.10818404123626 52.0251_15.4;65.0386_20.4;66.0416_14.1;77.0385_19.5;91.0544_313.3;92.0574_204.3;93.0702_231.6;94.0425_24.1;94.0738_18.2;95.0493_118.1;104.0565_15.0;121.0647_999.0;122.069_68.1 13 19 78 78_CNP0242482 0.6506422307291336 0.5863056086534213 InChI=1S/C8H11NO/c1-3-7(9-5-1)8-4-2-6-10-8/h2,4,6-7,9H,1,3,5H2 1834.0;2139.0;2239.0;2239.0;2239.0;2139.0;2139.0;653.0;1455.0;653.0;2296.0;710.0;610.0 2 52.0251:[c]([c][c])[c];65.0386:[c]([c][c])[c][C];66.0416:[c]([c][c])[c][C];77.0385:[c]([c][c])[c][C][C];91.0544:[C]([C])[C][c][c][c][c];92.0574:[C]([C])[C][c][c][c][c];93.0702:[C]([C])[C][c][c][c][c];94.0425:[c]1[c][c]oc1[C][C];94.0738:[C]1[C][C][N][C]1[c][c];95.0493:[c]1[c][c]oc1[C][C];104.0565:[C]([C][C])[C][c][c][c][c];121.0647:[C]([C][C])[C]c1[c][c][c]o1;122.069:[C]([C][C])[C]c1[c][c][c]o1 137.084063972 CNP0261874 C8H11NO 52.0251:[C4H3]+H+;65.0386:[C5H4]+H+;66.0416:[C5H4+H]+H+;77.0385:[C6H6-H]+;91.0544:[C7H8-H]+;92.0574:[C7H8]+;93.0702:[C7H8]+H+;94.0425:[C6H6O]+;94.0738:[C6H9N-H]+;95.0493:[C6H6O]+H+;104.0565:[C8H10-2H]+;121.0647:[C8H10O-H]+;122.069:[C8H10O]+ UHFFFAOYSA LIFJPSLQRGQNMM 311.62608872565414 52.0251_15.4;65.0386_20.4;66.0416_14.1;77.0385_19.5;91.0544_313.3;92.0574_204.3;93.0702_231.6;94.0425_24.1;94.0738_18.2;95.0493_118.1;104.0565_15.0;121.0647_999.0;122.069_68.1 13 19 78 78_CNP0261874 0.64228415119611 0.455601683039009 InChI=1S/C8H11NO/c1-9-8-5-3-2-4-7(8)6-10/h2-5,9-10H,6H2,1H3 1224.0;305.0;1572.0;1529.0;853.0;865.0;653.0;1324.0;853.0;1224.0;448.0;405.0 2 52.0251:[c]([c][c])[c];65.0386:[c]([c][c][c])[c];66.0416:[c]([c])[c][c][N];77.0385:[c]1[c][c][c][c][c]1;91.0544:[c]1[c][c]c([C])[c][c]1;92.0574:[c]1[c][c][c]c([c]1)[N];94.0425:[c]([c][c][c][C][O])[c];94.0738:[c]1[c][c][c]c([c]1)[N];95.0493:[c]([c][c][c][C][O])[c];104.0565:[c]1[c][c][c]c([c]1)[N][C];105.0444:[c]1[c][c]c([C][O])[c][c]1;122.069:[c]1[c][c]c([C][O])c([c]1)[N] 137.084063972 CNP0310287 C8H11NO 52.0251:[C4H4]+;65.0386:[C5H4]+H+;66.0416:[C4H4N]+;77.0385:[C6H2+2H]+H+;91.0544:[C7H4+2H]+H+;92.0574:[C6H5N]+H+;94.0425:[C6H7O-H]+;94.0738:[C6H5N+2H]+H+;95.0493:[C6H7O]+;104.0565:[C7H7N-H]+;105.0444:[C7H6O-H]+;122.069:[C7H8NO]+ UHFFFAOYSA ZWIBBLPQTVLYKW 242.15591392406017 52.0251_15.4;65.0386_20.4;66.0416_14.1;77.0385_19.5;91.0544_313.3;92.0574_204.3;94.0425_24.1;94.0738_18.2;95.0493_118.1;104.0565_15.0;105.0444_199.8;122.069_68.1 12 19 78 78_CNP0310287 0.611302523796947 0.3390977613583513 InChI=1S/C8H11NO/c1-3-8(10)7-5-4-6-9(7)2/h4-6H,3H2,1-2H3 1574.0;305.0;2068.0;653.0;2168.0;2069.0;1091.0;1969.0;1325.0;1191.0;1225.0;1248.0 2 52.0251:[c]([c][c])[c];65.0386:[C]([C])[C][c][c];66.0416:[c]1[c][c]n[c]1;77.0385:[C]([C])[C][c][c][c];91.0544:[C]([C])[C][c][c][c][c];92.0574:[c]1[c][c]n([C])c1[C];93.0702:[C]([C])[C][c][c][c][c];94.0425:[C]([C])C([c][c][c])=O;94.0738:[c]1[c][c]n([C])c1[C];95.0493:[C]([C])C([c][c][c])=O;104.0565:[C]([C])[C]c1[c][c][c]n1;122.069:[C]([C])C(c1[c][c][c]n1)=O 137.084063972 CNP0151134 C8H11NO 52.0251:[C4H3]+H+;65.0386:[C5H6-H]+;66.0416:[C4H3N]+H+;77.0385:[C6H7-2H]+;91.0544:[C7H8-H]+;92.0574:[C6H6N]+;93.0702:[C7H8]+H+;94.0425:[C6H7O-H]+;94.0738:[C6H6N+H]+H+;95.0493:[C6H7O]+;104.0565:[C7H8N-2H]+;122.069:[C7H8NO]+ UHFFFAOYSA MKTBMIJVRGKLSW 180.2331540208636 52.0251_15.4;65.0386_20.4;66.0416_14.1;77.0385_19.5;91.0544_313.3;92.0574_204.3;93.0702_231.6;94.0425_24.1;94.0738_18.2;95.0493_118.1;104.0565_15.0;122.069_68.1 12 19 78 78_CNP0151134 0.5475523916931933 0.3087158935061987 InChI=1S/C8H11NO/c1-3-7-8(10)5-4-6(2)9-7/h4-5,10H,3H2,1-2H3 1325.0;348.0;1585.0;1325.0;1685.0;808.0;1574.0;1324.0;1325.0;1786.0;708.0 2 52.0251:[c][c][c][C];65.0386:[C]([C])[c][c][c];66.0416:[c][c]c([C])[n];77.0385:[C]([C])[c][c][c][c];92.0574:[c]1[c]c([C])n[c][c]1;94.0425:[c]([c][c][C])c([c])[O];94.0738:[C]([C])[c]nc([C])[c];95.0493:[C]([C])[c]c([c][c])[O];103.0542:[C]([C])[c][c][c][c][c][C];104.0565:[c]1[c]c([C])nc([C])[c]1;122.069:[c]1[c]c([C])nc([C])c1[O] 137.084063972 CNP0422716 C8H11NO 52.0251:[C4H5-H]+;65.0386:[C5H5]+;66.0416:[C4H5N-H]+;77.0385:[C6H6-H]+;92.0574:[C6H4N+H]+H+;94.0425:[C6H6O]+;94.0738:[C6H9N-H]+;95.0493:[C6H8O-H]+;103.0542:[C8H9-2H]+;104.0565:[C7H6N]+;122.069:[C7H8NO]+ UHFFFAOYSA JPGDYIGSCHWQCC 164.08494989794755 52.0251_15.4;65.0386_20.4;66.0416_14.1;77.0385_19.5;92.0574_204.3;94.0425_24.1;94.0738_18.2;95.0493_118.1;103.0542_263.4;104.0565_15.0;122.069_68.1 11 19 78 78_CNP0422716 0.5535261486675748 0.300995128869569 InChI=1S/C8H11NO/c1-6(10)8-4-2-3-7(8)5-9/h7-8H,2-4H2,1H3 796.0;348.0;1786.0;796.0;1539.0;1291.0;896.0;348.0;796.0;1291.0 2 52.0251:[C]([C])C#N;65.0386:[C]([C][C])[C][C];66.0416:[C]([C])[C]C#N;92.0574:[C]([C])[C][C]([C])C#N;93.0702:[C]1[C][C][C]([C][C])[C]1;94.0425:[C]1[C][C][C]([C]=O)[C]1;94.0738:[C]1[C][C][C][C]1C#N;95.0493:[C]1[C][C][C]([C]=O)[C]1;104.0565:[C]1[C][C][C]([C])[C]1C#N;122.069:[C]1[C][C][C]([C]=O)[C]1C#N 137.084063972 CNP0001282 C8H11NO 52.0251:[C3H3N-H]+;65.0386:[C5H7-2H]+;66.0416:[C4H5N-H]+;92.0574:[C6H7N-H]+;93.0702:[C7H11-2H]+;94.0425:[C6H8O-2H]+;94.0738:[C6H8N]+;95.0493:[C6H8O-H]+;104.0565:[C7H8N-2H]+;122.069:[C7H8NO]+ UHFFFAOYSA VWMLJKKYDYVIFV 159.98130215831537 52.0251_15.4;65.0386_20.4;66.0416_14.1;92.0574_204.3;93.0702_231.6;94.0425_24.1;94.0738_18.2;95.0493_118.1;104.0565_15.0;122.069_68.1 10 19 78 78_CNP0001282 0.5174260292825115 0.2822222109932552 InChI=1S/C8H11NO/c1-9(2)7-5-3-4-6-8(7)10/h3-6,10H,1-2H3 1224.0;305.0;1529.0;1629.0;865.0;1629.0;305.0;1324.0;405.0;665.0 2 52.0251:[c]([c][c])[c];65.0386:[c]([c][c][c])[c];66.0416:[c]([c])[c][N][C];77.0385:[c]1[c][c][c][c][c]1;92.0574:[c]([c][c][c][N][C])[c];94.0425:[c]1[c][c][c]c([c]1)[O];94.0738:[c][c][c][c]N([C])[C];95.0493:[c]1[c][c][c]c([c]1)[O];104.0565:[c]1[c][c]c([c][c]1)[N][C];122.069:[c]1[c][c]c(c([c]1)[O])[N][C] 137.084063972 CNP0396984 C8H11NO 52.0251:[C4H4]+;65.0386:[C5H4]+H+;66.0416:[C4H5N-H]+;77.0385:[C6H2+2H]+H+;92.0574:[C6H7N-H]+;94.0425:[C6H5O]+H+;94.0738:[C6H9N-H]+;95.0493:[C6H5O+H]+H+;104.0565:[C7H6N]+;122.069:[C7H8NO]+ UHFFFAOYSA AUABZJZJXPSZCN 150.00334717132543 52.0251_15.4;65.0386_20.4;66.0416_14.1;77.0385_19.5;92.0574_204.3;94.0425_24.1;94.0738_18.2;95.0493_118.1;104.0565_15.0;122.069_68.1 10 19 78 78_CNP0396984 0.5276580970047074 0.250463148877652 InChI=1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3 1574.0;348.0;1968.0;653.0;2069.0;1048.0;1226.0;348.0;1226.0;1291.0 2 52.0251:[c]([c][c])[c];65.0386:[c]([c])[c][C][C];66.0416:[c]1[c][c]n[c]1;77.0385:[c]([c][c])[c][C][C];92.0574:[c]1[c][c]nc1[C][C];94.0425:[c]([c][c])[c]C([C])=O;94.0738:[C]([C])n1[c][c][c][c]1;95.0493:[c]([c][c])[c]C([C])=O;104.0565:[c]1[c][c]n([C])c1[C][C];122.069:[c]1[c][c]n([C])c1C([C])=O 137.084063972 CNP0359899 C8H11NO 52.0251:[C4H3]+H+;65.0386:[C5H5]+;66.0416:[C4H3N]+H+;77.0385:[C6H6-H]+;92.0574:[C6H6N]+;94.0425:[C6H6O]+;94.0738:[C6H8N]+;95.0493:[C6H6O]+H+;104.0565:[C7H8N-2H]+;122.069:[C7H8NO]+ UHFFFAOYSA HQADRFRTIALOCB 133.12315335668492 52.0251_15.4;65.0386_20.4;66.0416_14.1;77.0385_19.5;92.0574_204.3;94.0425_24.1;94.0738_18.2;95.0493_118.1;104.0565_15.0;122.069_68.1 10 19 78 78_CNP0359899 0.5135938470241241 0.1450870266136837 InChI=1S/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3 1224.0;305.0;1224.0;1224.0;305.0;1931.0;1112.0 2 52.0251:[c][c][c][c];65.0386:[c]([c][c][c])[c];66.0416:[c]([c][c][c])[c];77.0385:[c]1[c][c][c][c][c]1;94.0738:[c]([c])c([c])N([C])[C];104.0565:[c]1[c][c][c]c([c]1)[N][C];122.069:[c]1[c][c][c]c([c]1)[N]([C])=O 137.084063972 CNP0155701 C8H11NO 52.0251:[C4H4]+;65.0386:[C5H5]+;66.0416:[C5H5]+H+;77.0385:[C6H5]+;94.0738:[C6H9N-H]+;104.0565:[C7H8N-2H]+;122.069:[C7H8NO]+ UHFFFAOYSA LKQUDAOAMBKKQW 77.11490724487261 52.0251_15.4;65.0386_20.4;66.0416_14.1;77.0385_19.5;94.0738_18.2;104.0565_15.0;122.069_68.1 7 19 78 78_CNP0155701 0.4615684337261998 1.0 InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2 1573.0;348.0;448.0;348.0;348.0;448.0;843.0;743.0;743.0 2 103.0538:[c]1[c][c]c([c][C])[c][c]1;117.0577:[c]1[c][c]c2[c][c]nc2[c]1;118.0663:[c]1[c][c]c2[c][c]nc2[c]1;130.0644:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0718:[c]1[c][c]c2c([C])[c]nc2[c]1;132.08:[c]1[c][c]c2c([C])[c]nc2[c]1;142.0658:[c]1[c][c]c2c([C][C])[c]nc2[c]1;143.0728:[c]1[c][c]c2c([C][C])[c]nc2[c]1;144.0793:[c]1[c][c]c2c([C][C])[c]nc2[c]1 159.068413908 CNP0203676 C10H9NO 103.0538:[C8H6]+H+;117.0577:[C8H6N]+H+;118.0663:[C8H6N+H]+H+;130.0644:[C9H8N]+;131.0718:[C9H8N]+H+;132.08:[C9H8N+H]+H+;142.0658:[C10H9N-H]+;143.0728:[C10H9N]+;144.0793:[C10H9N]+H+ UHFFFAOYSA WHOOUMGHGSPMGR 675.9290476799298 103.0538_205.1;117.0577_199.8;118.0663_194.5;130.0644_999.0;131.0718_247.1;132.08_315.5;142.0658_247.1;143.0728_378.6;144.0793_189.3 9 11 225 225_CNP0203676 1.0 0.953625765733751 InChI=1S/C10H9NO/c1-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3 1674.0;753.0;853.0;348.0;348.0;448.0;843.0;743.0;743.0 2 103.0538:[c]1[c][c]c([c][c])[c][c]1;117.0577:[c]1[c][c]c2[c][c]nc2[c]1;118.0663:[c]1[c][c]c2[c][c]nc2[c]1;130.0644:[c]1[c][c]c2[c][c]n([C])c2[c]1;131.0718:[c]1[c][c]c2[c][c]n([C])c2[c]1;132.08:[c]1[c][c]c2[c][c]n([C])c2[c]1;142.0658:[c]1[c][c]c2c([c]n([C])c2[c]1)[C];143.0728:[c]1[c][c]c2c([c]n([C])c2[c]1)[C];144.0793:[c]1[c][c]c2c([c]n([C])c2[c]1)[C] 159.068413908 CNP0174507 C10H9NO 103.0538:[C8H5+H]+H+;117.0577:[C8H5N+H]+H+;118.0663:[C8H5N+2H]+H+;130.0644:[C9H8N]+;131.0718:[C9H8N]+H+;132.08:[C9H8N+H]+H+;142.0658:[C10H9N-H]+;143.0728:[C10H9N]+;144.0793:[C10H9N]+H+ UHFFFAOYSA KXYBYRKRRGSZCX 644.5833556754582 103.0538_205.1;117.0577_199.8;118.0663_194.5;130.0644_999.0;131.0718_247.1;132.08_315.5;142.0658_247.1;143.0728_378.6;144.0793_189.3 9 11 225 225_CNP0174507 0.9782312279443726 0.9518031230504476 InChI=1S/C10H9NO/c1-7-3-2-4-9-8(6-12)5-11-10(7)9/h2-6,11H,1H3 1573.0;796.0;896.0;348.0;348.0;448.0;843.0;743.0;743.0 2 103.0538:[c]1[c][c]c([c])[c]c1[C];117.0577:[c]1[c][c]c2[c][c]nc2[c]1;118.0663:[c]1[c][c]c2[c][c]nc2[c]1;130.0644:[c]1[c][c]c2[c][c]nc2c1[C];131.0718:[c]1[c][c]c2[c][c]nc2c1[C];132.08:[c]1[c][c]c2[c][c]nc2c1[C];142.0658:[c]1[c][c]c2c([c]nc2c1[C])[C];143.0728:[c]1[c][c]c2c([c]nc2c1[C])[C];144.0793:[c]1[c][c]c2c([c]nc2c1[C])[C] 159.068413908 CNP0143335 C10H9NO 103.0538:[C8H6]+H+;117.0577:[C8H5N+H]+H+;118.0663:[C8H5N+2H]+H+;130.0644:[C9H8N]+;131.0718:[C9H8N]+H+;132.08:[C9H8N+H]+H+;142.0658:[C10H9N-H]+;143.0728:[C10H9N]+;144.0793:[C10H9N]+H+ UHFFFAOYSA KTUFZHVVJBHGKZ 643.351378542272 103.0538_205.1;117.0577_199.8;118.0663_194.5;130.0644_999.0;131.0718_247.1;132.08_315.5;142.0658_247.1;143.0728_378.6;144.0793_189.3 9 11 225 225_CNP0143335 0.9779346631041657 0.9477629016918364 InChI=1S/C10H9NO/c1-7-9(6-12)8-4-2-3-5-10(8)11-7/h2-6,11H,1H3 2068.0;796.0;896.0;348.0;348.0;448.0;843.0;743.0;743.0 2 103.0538:[c]1[c][c]c([c][C])[c][c]1;117.0577:[c]1[c][c]c2[c][c]nc2[c]1;118.0663:[c]1[c][c]c2[c][c]nc2[c]1;130.0644:[c]1[c][c]c2[c]c([C])nc2[c]1;131.0718:[c]1[c][c]c2[c]c([C])nc2[c]1;132.08:[c]1[c][c]c2[c]c([C])nc2[c]1;142.0658:[c]1[c][c]c2c([C])c([C])nc2[c]1;143.0728:[c]1[c][c]c2c([C])c([C])nc2[c]1;144.0793:[c]1[c][c]c2c([C])c([C])nc2[c]1 159.068413908 CNP0132549 C10H9NO 103.0538:[C8H5+H]+H+;117.0577:[C8H5N+H]+H+;118.0663:[C8H5N+2H]+H+;130.0644:[C9H8N]+;131.0718:[C9H8N]+H+;132.08:[C9H8N+H]+H+;142.0658:[C10H9N-H]+;143.0728:[C10H9N]+;144.0793:[C10H9N]+H+ UHFFFAOYSA CYZIVXOEJNAIBS 640.6204755669299 103.0538_205.1;117.0577_199.8;118.0663_194.5;130.0644_999.0;131.0718_247.1;132.08_315.5;142.0658_247.1;143.0728_378.6;144.0793_189.3 9 11 225 225_CNP0132549 0.9875749667749308 0.8324814914832794 InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3 653.0;958.0;917.0;753.0;653.0;653.0;843.0;743.0;743.0 2 103.0538:[c]1[c][c]c([c][c])[c][c]1;117.0577:[c]1[c][c]c([c][c])c([c]1)[n];118.0663:[c]1[c][c]c([c])c([c]1)n[C];130.0644:[c]1[c][c]c([c][c])c([c]1)n[C];131.0718:[c]1[c][c]c([c][c])c([c]1)n[C];132.08:[c]1[c][c]c([c][c])c([c]1)n[C];142.0658:[c]1[c][c]c2[c][c][c]n([C])c2[c]1;143.0728:[c]1[c][c]c2[c][c][c]n([C])c2[c]1;144.0793:[c]1[c][c]c2[c][c][c]n([C])c2[c]1 159.068413908 CNP0123557 C10H9NO 103.0538:[C8H6]+H+;117.0577:[C8H6N]+H+;118.0663:[C8H8N]+;130.0644:[C9H9N-H]+;131.0718:[C9H9N]+;132.08:[C9H9N]+H+;142.0658:[C10H9N-H]+;143.0728:[C10H9N]+;144.0793:[C10H9N]+H+ UHFFFAOYSA QYEMNJMSULGQRD 562.6984217494606 103.0538_205.1;117.0577_199.8;118.0663_194.5;130.0644_999.0;131.0718_247.1;132.08_315.5;142.0658_247.1;143.0728_378.6;144.0793_189.3 9 11 225 225_CNP0123557 0.8903862518363889 0.8265477495042243 InChI=1S/C10H9NO/c1-2-4-9-7(3-1)8(5-11-9)10-6-12-10/h1-5,10-11H,6H2 1674.0;348.0;448.0;708.0;808.0;2044.0;820.0;720.0;720.0 2 103.0538:[c]1[c][c]c([c][c])[c][c]1;117.0577:[c]1[c][c]c2[c][c]nc2[c]1;118.0663:[c]1[c][c]c2[c][c]nc2[c]1;130.0644:[c]1[c][c]c2c([c]nc2[c]1)[C];131.0718:[c]1[c][c]c2c([c]nc2[c]1)[C];132.08:[c]([c])c1c([c])c([c]n1)[C][C];142.0658:[c]1[c][c]c2c([c]nc2[c]1)[C][C];143.0728:[c]1[c][c]c2c([c]nc2[c]1)[C][C];144.0793:[c]1[c][c]c2c([c]nc2[c]1)[C][C] 159.068413908 CNP0279930 C10H9NO 103.0538:[C8H5+H]+H+;117.0577:[C8H6N]+H+;118.0663:[C8H6N+H]+H+;130.0644:[C9H7N]+H+;131.0718:[C9H7N+H]+H+;132.08:[C9H8N+H]+H+;142.0658:[C10H9N-H]+;143.0728:[C10H9N]+;144.0793:[C10H9N]+H+ UHFFFAOYSA NHIWCWBJAOXUBB 558.6876331843795 103.0538_205.1;117.0577_199.8;118.0663_194.5;130.0644_999.0;131.0718_247.1;132.08_315.5;142.0658_247.1;143.0728_378.6;144.0793_189.3 9 11 225 225_CNP0279930 0.8866354433646246 0.817896553435366 InChI=1S/C10H9NO/c12-10-3-1-8-5-6-11-7-9(8)2-4-10/h2,4-7H,1,3H2 1922.0;696.0;696.0;796.0;696.0;696.0;843.0;743.0;743.0 2 103.0538:[C]=[C]c([c])c([C])[c][c];117.0577:[C]=[C]c1[c]n[c][c]c1[C];118.0663:[C]=[C]c1[c]n[c][c]c1[C];130.0644:[C][C]c1[c][c]n[c]c1[C]=[C];131.0718:[C][C]c1[c][c]n[c]c1[C]=[C];132.08:[C][C]c1[c][c]n[c]c1[C]=[C];142.0658:[C]1[C]c2[c][c]n[c]c2[C]=[C][C]1;143.0728:[C]1[C]c2[c][c]n[c]c2[C]=[C][C]1;144.0793:[C]1[C]c2[c][c]n[c]c2[C]=[C][C]1 159.068413908 CNP0312086 C10H9NO 103.0538:[C8H7]+;117.0577:[C8H7N]+;118.0663:[C8H7N]+H+;130.0644:[C9H9N-H]+;131.0718:[C9H9N]+;132.08:[C9H9N]+H+;142.0658:[C10H9N-H]+;143.0728:[C10H9N]+;144.0793:[C10H9N]+H+ UHFFFAOYSA XYECLOOAADBINK 552.8400384642638 103.0538_205.1;117.0577_199.8;118.0663_194.5;130.0644_999.0;131.0718_247.1;132.08_315.5;142.0658_247.1;143.0728_378.6;144.0793_189.3 9 11 225 225_CNP0312086 0.8722305883964262 0.8010070166736317 InChI=1S/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3 1760.0;1001.0;960.0;796.0;696.0;696.0;843.0;743.0;743.0 2 103.0538:[c]1[c][c]c([c][c]1)[c][c];117.0577:[c]1[c][c][c]c([c]1)n[c][c];118.0663:[c]1[c][c][c]c([c]1)n([C])[c];130.0644:[c]1[c][c][c]c([c]1)n([C])[c][c];131.0718:[c]1[c][c][c]c([c]1)n([C])[c][c];132.08:[c]1[c][c][c]c([c]1)n([C])[c][c];142.0658:[c]1[c][c]c2c([c]1)n([C])[c][c][c]2;143.0728:[c]1[c][c]c2c([c]1)n([C])[c][c][c]2;144.0793:[c]1[c][c]c2c([c]1)n([C])[c][c][c]2 159.068413908 CNP0296538 C10H9NO 103.0538:[C8H5+H]+H+;117.0577:[C8H6N]+H+;118.0663:[C8H8N]+;130.0644:[C9H9N-H]+;131.0718:[C9H9N]+;132.08:[C9H9N]+H+;142.0658:[C10H9N-H]+;143.0728:[C10H9N]+;144.0793:[C10H9N]+H+ UHFFFAOYSA CSJAXRKDCCWCSJ 541.4239099651495 103.0538_205.1;117.0577_199.8;118.0663_194.5;130.0644_999.0;131.0718_247.1;132.08_315.5;142.0658_247.1;143.0728_378.6;144.0793_189.3 9 11 225 225_CNP0296538 0.8774292157643866 0.7999980678446836 InChI=1S/C10H9NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-6H,1H3,(H,11,12) 1760.0;1044.0;960.0;796.0;696.0;696.0;843.0;743.0;743.0 2 103.0538:[c]1[c][c]c([c][c]1)[c][c];117.0577:[c]1[c][c][c]c([c]1)n[c][c];118.0663:[c]1[c][c][c]c([c]1)n[c][C];130.0644:[c]1[c][c][c]c([c]1)nc([C])[c];131.0718:[c]1[c][c][c]c([c]1)nc([C])[c];132.08:[c]1[c][c][c]c([c]1)nc([C])[c];142.0658:[c]1[c][c]c2c([c]1)nc([C])[c][c]2;143.0728:[c]1[c][c]c2c([c]1)nc([C])[c][c]2;144.0793:[c]1[c][c]c2c([c]1)nc([C])[c][c]2 159.068413908 CNP0344629 C10H9NO 103.0538:[C8H5+H]+H+;117.0577:[C8H6N]+H+;118.0663:[C8H8N]+;130.0644:[C9H9N-H]+;131.0718:[C9H9N]+;132.08:[C9H9N]+H+;142.0658:[C10H9N-H]+;143.0728:[C10H9N]+;144.0793:[C10H9N]+H+ UHFFFAOYSA NWINIEGDLHHNLH 540.7419321440409 103.0538_205.1;117.0577_199.8;118.0663_194.5;130.0644_999.0;131.0718_247.1;132.08_315.5;142.0658_247.1;143.0728_378.6;144.0793_189.3 9 11 225 225_CNP0344629 0.9228547631810191 0.7791278879343855 InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3 1226.0;305.0;405.0;1191.0;1291.0;2067.0;843.0;743.0;743.0 2 103.0538:[c]1[c][c]c([c][c])[c][c]1;117.0577:[c]1[c][c]c2[c][c]nc2[c]1;118.0663:[c]1[c][c]c2[c][c]nc2[c]1;130.0644:[c]1[c][c]c2[c][c]n([C])c2[c]1;131.0718:[c]1[c][c]c2[c][c]n([C])c2[c]1;132.08:[c]([c])c1c([c])[c][c]n1[C][C];142.0658:[c]1[c][c]c2[c][c]n([C][C])c2[c]1;143.0728:[c]1[c][c]c2[c][c]n([C][C])c2[c]1;144.0793:[c]1[c][c]c2[c][c]n([C][C])c2[c]1 159.068413908 CNP0113091 C10H9NO 103.0538:[C8H6]+H+;117.0577:[C8H6N]+H+;118.0663:[C8H6N+H]+H+;130.0644:[C9H6N+H]+H+;131.0718:[C9H6N+2H]+H+;132.08:[C9H8N+H]+H+;142.0658:[C10H9N-H]+;143.0728:[C10H9N]+;144.0793:[C10H9N]+H+ UHFFFAOYSA UUCUQJHYUPXDHN 526.6351713123643 103.0538_205.1;117.0577_199.8;118.0663_194.5;130.0644_999.0;131.0718_247.1;132.08_315.5;142.0658_247.1;143.0728_378.6;144.0793_189.3 9 11 225 225_CNP0113091 0.8805135983457844 0.7698870996608387 InChI=1S/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3 1238.0;348.0;448.0;1191.0;1291.0;2067.0;843.0;743.0;743.0 2 103.0538:[c]1[c][c][c]c([c]1)[C][C];117.0577:[c]1[c][c][c]c([c]1)[C]C#N;118.0663:[c]1[c][c][c]c([c]1)[C]C#N;130.0644:[c]1[c][c][c]c([c]1)[C](C#N)[C];131.0718:[c]1[c][c][c]c([c]1)[C](C#N)[C];132.08:[c]([c])c([c][c])[C](C#N)[C][C];142.0658:[c]1[c][c][c]c([c]1)[C](C#N)[C][C];143.0728:[c]1[c][c][c]c([c]1)[C](C#N)[C][C];144.0793:[c]1[c][c][c]c([c]1)[C](C#N)[C][C] 159.068413908 CNP0076616 C10H9NO 103.0538:[C8H6]+H+;117.0577:[C8H6N]+H+;118.0663:[C8H6N+H]+H+;130.0644:[C9H6N+H]+H+;131.0718:[C9H6N+2H]+H+;132.08:[C9H8N+H]+H+;142.0658:[C10H9N-H]+;143.0728:[C10H9N]+;144.0793:[C10H9N]+H+ UHFFFAOYSA KHNWFTMUBKJWRZ 520.3890540948139 103.0538_205.1;117.0577_199.8;118.0663_194.5;130.0644_999.0;131.0718_247.1;132.08_315.5;142.0658_247.1;143.0728_378.6;144.0793_189.3 9 11 225 225_CNP0076616 0.8373461898225416 0.7649328936261259 InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3 1674.0;348.0;448.0;1191.0;1291.0;2067.0;843.0;743.0;743.0 2 103.0538:[c]1[c][c]c([c][c])[c][c]1;117.0577:[c]1[c][c]c2[c][c]nc2[c]1;118.0663:[c]1[c][c]c2[c][c]nc2[c]1;130.0644:[c]1[c][c]c2c([c]nc2[c]1)[C];131.0718:[c]1[c][c]c2c([c]nc2[c]1)[C];132.08:[c]([c])c1c([c])c([c]n1)[C][C];142.0658:[c]1[c][c]c2c([c]nc2[c]1)[C][C];143.0728:[c]1[c][c]c2c([c]nc2[c]1)[C][C];144.0793:[c]1[c][c]c2c([c]nc2[c]1)[C][C] 159.068413908 CNP0402989 C10H9NO 103.0538:[C8H5+H]+H+;117.0577:[C8H6N]+H+;118.0663:[C8H6N+H]+H+;130.0644:[C9H6N+H]+H+;131.0718:[C9H6N+2H]+H+;132.08:[C9H8N+H]+H+;142.0658:[C10H9N-H]+;143.0728:[C10H9N]+;144.0793:[C10H9N]+H+ UHFFFAOYSA VUIMBZIZZFSQEE 517.0403623277604 103.0538_205.1;117.0577_199.8;118.0663_194.5;130.0644_999.0;131.0718_247.1;132.08_315.5;142.0658_247.1;143.0728_378.6;144.0793_189.3 9 11 225 225_CNP0402989 0.860681673640395 0.7542217440812571 InChI=1S/C10H9NO/c1-2-7-8-5-3-4-6-9(8)11-10(7)12/h2-6H,1H3,(H,11,12) 1101.0;1409.0;753.0;961.0;961.0;1061.0;360.0;460.0 2 103.0538:[c]1[c][c]c([C]=[C])[c][c]1;117.0577:[c]1[c][c]c([C]=[C])c([c]1)[N];118.0663:[C]([C])=[C]c1[c][c][c][c][c]1;130.0644:[C]([C])=[C]c1[c][c][c][c]c1[N];131.0718:[C]([C])=[C]c1[c][c][c][c]c1[N];132.08:[C]([C])=[C]c1[c][c][c][c]c1[N];142.0658:[C]([C])=C1c2[c][c][c][c]c2N=[C]1;143.0728:[C]([C])=C1c2[c][c][c][c]c2N=[C]1 159.068413908 CNP0115557 C10H9NO 103.0538:[C8H5+H]+H+;117.0577:[C8H5N+H]+H+;118.0663:[C9H8+H]+H+;130.0644:[C9H8N]+;131.0718:[C9H8N]+H+;132.08:[C9H8N+H]+H+;142.0658:[C10H7N]+H+;143.0728:[C10H7N+H]+H+ UHFFFAOYSA OXFIOEDMLFSOAN 509.8003852163399 103.0538_205.1;117.0577_199.8;118.0663_194.5;130.0644_999.0;131.0718_247.1;132.08_315.5;142.0658_247.1;143.0728_378.6 8 11 225 225_CNP0115557 0.820854364655589 0.7094105172614712 InChI=1S/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12) 1225.0;1225.0;1225.0;1225.0;1225.0;1325.0;360.0;460.0 2 103.0538:[c]1[c][c]c([c][C])[c][c]1;117.0577:[c]1[c][c]c([c][C])c([c]1)[n];118.0663:[c]1[c][c]c([c][C])c([c]1)[n];130.0644:[c]1[c][c]c(c([C])[c])c([c]1)[n];131.0718:[c]1[c][c]c(c([C])[c])c([c]1)[n];132.08:[c]1[c][c]c(c([C])[c])c([c]1)[n];142.0658:[c]1[c][c]c2c([C])[c][c]nc2[c]1;143.0728:[c]1[c][c]c2c([C])[c][c]nc2[c]1 159.068413908 CNP0373109 C10H9NO 103.0538:[C8H7]+;117.0577:[C8H7N]+;118.0663:[C8H7N]+H+;130.0644:[C9H8N]+;131.0718:[C9H8N]+H+;132.08:[C9H8N+H]+H+;142.0658:[C10H7N]+H+;143.0728:[C10H7N+H]+H+ UHFFFAOYSA APLVPBUBDFWWAD 479.51117534667264 103.0538_205.1;117.0577_199.8;118.0663_194.5;130.0644_999.0;131.0718_247.1;132.08_315.5;142.0658_247.1;143.0728_378.6 8 11 225 225_CNP0373109 0.875935130378878 0.7039233989977033 InChI=1S/C10H9NO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-6,12H,11H2 1729.0;1224.0;1224.0;1224.0;1224.0;1324.0;360.0;460.0 2 103.0538:[c]1[c]c([c])c([c])[c][c]1;117.0577:[c]1[c]c([c])c([c])[c]c1[N];118.0663:[c]1[c]c([c])c([c])[c]c1[N];130.0644:[c]1[c]c([c])c([c][c])[c]c1[N];131.0718:[c]1[c]c([c])c([c][c])[c]c1[N];132.08:[c]1[c]c([c])c([c][c])[c]c1[N];142.0658:[c]1[c]c2[c][c][c][c]c2[c]c1[N];143.0728:[c]1[c]c2[c][c][c][c]c2[c]c1[N] 159.068413908 CNP0030837 C10H9NO 103.0538:[C8H4+2H]+H+;117.0577:[C8H7N]+;118.0663:[C8H7N]+H+;130.0644:[C9H8N]+;131.0718:[C9H8N]+H+;132.08:[C9H8N+H]+H+;142.0658:[C10H7N]+H+;143.0728:[C10H7N+H]+H+ UHFFFAOYSA SERBLGFKBWPCJD 475.80227272413686 103.0538_205.1;117.0577_199.8;118.0663_194.5;130.0644_999.0;131.0718_247.1;132.08_315.5;142.0658_247.1;143.0728_378.6 8 11 225 225_CNP0030837 0.947468347118462 0.7039233989977033 InChI=1S/C10H9NO/c11-10-3-1-2-7-4-5-8(12)6-9(7)10/h1-6,12H,11H2 1729.0;1224.0;1224.0;1224.0;1224.0;1324.0;360.0;460.0 2 103.0538:[c]1[c][c][c]c([c])c1[c];117.0577:[c]1[c][c]c(c([c])c1[c])[N];118.0663:[c]1[c][c]c(c([c])c1[c])[N];130.0644:[c]1[c][c]c(c([c])c1[c][c])[N];131.0718:[c]1[c][c]c(c([c])c1[c][c])[N];132.08:[c]1[c][c]c(c([c])c1[c][c])[N];142.0658:[c]1[c][c]c(c2[c][c][c][c]c12)[N];143.0728:[c]1[c][c]c(c2[c][c][c][c]c12)[N] 159.068413908 CNP0058557 C10H9NO 103.0538:[C8H4+2H]+H+;117.0577:[C8H7N]+;118.0663:[C8H7N]+H+;130.0644:[C9H8N]+;131.0718:[C9H8N]+H+;132.08:[C9H8N+H]+H+;142.0658:[C10H7N]+H+;143.0728:[C10H7N+H]+H+ UHFFFAOYSA KVHHMYZBFBSVDI 475.80227272413686 103.0538_205.1;117.0577_199.8;118.0663_194.5;130.0644_999.0;131.0718_247.1;132.08_315.5;142.0658_247.1;143.0728_378.6 8 11 225 225_CNP0058557 0.943719783657476 0.7034471653930771 InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3 1785.0;1224.0;1224.0;1224.0;1224.0;1324.0;360.0;460.0 2 103.0538:[c]1[c][c][c][c]c1[c][c];117.0577:[c]([c])c1[c][c]c([C])n[c]1;118.0663:[c]([c])c1[c][c]c([C])n[c]1;130.0644:[c]([c][c])c1[c][c]c([C])n[c]1;131.0718:[c]([c][c])c1[c][c]c([C])n[c]1;132.08:[c]([c][c])c1[c][c]c([C])n[c]1;142.0658:[c]1[c][c][c]c2c1[c][c]c([C])n2;143.0728:[c]1[c][c][c]c2c1[c][c]c([C])n2 159.068413908 CNP0029119 C10H9NO 103.0538:[C8H4+2H]+H+;117.0577:[C8H7N]+;118.0663:[C8H7N]+H+;130.0644:[C9H8N]+;131.0718:[C9H8N]+H+;132.08:[C9H8N+H]+H+;142.0658:[C10H7N]+H+;143.0728:[C10H7N+H]+H+ UHFFFAOYSA NBYLBWHHTUWMER 475.48037259728864 103.0538_205.1;117.0577_199.8;118.0663_194.5;130.0644_999.0;131.0718_247.1;132.08_315.5;142.0658_247.1;143.0728_378.6 8 11 225 225_CNP0029119 0.8901197751534696 0.6961939807033742 InChI=1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12) 1673.0;1673.0;1325.0;1225.0;1225.0;1325.0;360.0;460.0 2 103.0538:[c]1[c][c]c([c][c])[c][c]1;117.0577:[c]1[c][c]c([c][c])c([c]1)[n];118.0663:[c]1[c][c]c([c][c][C])[c][c]1;130.0644:[c]1[c][c]c([c][c][C])c([c]1)[n];131.0718:[c]1[c][c]c([c][c][C])c([c]1)[n];132.08:[c]1[c][c]c([c][c][C])c([c]1)[n];142.0658:[c]1[c][c]c2[c]c([C])[c]nc2[c]1;143.0728:[c]1[c][c]c2[c]c([C])[c]nc2[c]1 159.068413908 CNP0132288 C10H9NO 103.0538:[C8H5+H]+H+;117.0577:[C8H5N+H]+H+;118.0663:[C9H8+H]+H+;130.0644:[C9H8N]+;131.0718:[C9H8N]+H+;132.08:[C9H8N+H]+H+;142.0658:[C10H7N]+H+;143.0728:[C10H7N+H]+H+ UHFFFAOYSA POYSUXIHCXBJPN 470.5777343773312 103.0538_205.1;117.0577_199.8;118.0663_194.5;130.0644_999.0;131.0718_247.1;132.08_315.5;142.0658_247.1;143.0728_378.6 8 11 225 225_CNP0132288 0.8843953651659088 0.6028100069622777 InChI=1S/C10H9NO/c12-7-9-6-5-8-3-1-2-4-10(8)11-9/h1-6,12H,7H2 1225.0;1225.0;1325.0;1684.0;1784.0;360.0;460.0 2 103.0538:[c]1[c][c]c([c][c])[c][c]1;117.0577:[c]1[c][c]c([c][c])c([c]1)[n];118.0663:[c]1[c][c]c([c][c])c([c]1)[n];130.0644:[c]([c])c1c([c])[c][c]c([C])n1;131.0718:[c]([c])c1c([c])[c][c]c([C])n1;142.0658:[c]1[c][c]c2[c][c]c([C])nc2[c]1;143.0728:[c]1[c][c]c2[c][c]c([C])nc2[c]1 159.068413908 CNP0090515 C10H9NO 103.0538:[C8H6]+H+;117.0577:[C8H6N]+H+;118.0663:[C8H6N+H]+H+;130.0644:[C9H6N+H]+H+;131.0718:[C9H6N+2H]+H+;142.0658:[C10H7N]+H+;143.0728:[C10H7N+H]+H+ UHFFFAOYSA HREHOXSRYOZKNT 407.4567939379442 103.0538_205.1;117.0577_199.8;118.0663_194.5;130.0644_999.0;131.0718_247.1;142.0658_247.1;143.0728_378.6 7 11 225 225_CNP0090515 0.7953062664535154 0.5976035097624498 InChI=1S/C10H9NO/c12-7-8-5-6-11-10-4-2-1-3-9(8)10/h1-6,12H,7H2 1685.0;1224.0;1324.0;1684.0;1784.0;360.0;460.0 2 103.0538:[c]1[c][c]c([c][C])[c][c]1;117.0577:[c]1[c][c][c]c([c]1)n[c][c];118.0663:[c]1[c][c][c]c([c]1)n[c][c];130.0644:[c]([c])c1c([c])c([c][c]n1)[C];131.0718:[c]([c])c1c([c])c([c][c]n1)[C];142.0658:[c]1[c][c]c2c([c][c]nc2[c]1)[C];143.0728:[c]1[c][c]c2c([c][c]nc2[c]1)[C] 159.068413908 CNP0373245 C10H9NO 103.0538:[C8H5+H]+H+;117.0577:[C8H6N]+H+;118.0663:[C8H6N+H]+H+;130.0644:[C9H6N+H]+H+;131.0718:[C9H6N+2H]+H+;142.0658:[C10H7N]+H+;143.0728:[C10H7N+H]+H+ UHFFFAOYSA KXYNLLGPBDUAHW 403.9375712439163 103.0538_205.1;117.0577_199.8;118.0663_194.5;130.0644_999.0;131.0718_247.1;142.0658_247.1;143.0728_378.6 7 11 225 225_CNP0373245 0.8010298626027604 0.1378818099066223 InChI=1S/C10H9NO/c1-12-9-2-3-10-7(5-9)4-8(10)6-11/h2-3,5,8H,4H2,1H3 808.0;1224.0;1324.0 2 103.0538:[c]1[c][c][c]c2[C][C]c12;117.0577:[c]([c])c1c([C][C]1C#N)[c];118.0663:[c]([c])c1c([C][C]1C#N)[c] 159.068413908 CNP0029799 C10H9NO 103.0538:[C8H5+H]+H+;117.0577:[C8H6N]+H+;118.0663:[C8H6N+H]+H+ UHFFFAOYSA NWWZPEXREHUVKB 93.19832046256836 103.0538_205.1;117.0577_199.8;118.0663_194.5 3 11 225 225_CNP0029799 0.4547715505287056 0.1378818099066223 InChI=1S/C10H9NO/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-7H,1H3 808.0;1224.0;1324.0 2 103.0538:[c]1[c][c]c([C]=[C])[c][c]1;117.0577:[c]([c][c][c][C]=[C]C#N)[c];118.0663:[c]([c][c][c][C]=[C]C#N)[c] 159.068413908 CNP0211278 C10H9NO 103.0538:[C8H5+H]+H+;117.0577:[C8H6N]+H+;118.0663:[C8H6N+H]+H+ UHFFFAOYSA YEVWUIYSLYVPHB 93.19832046256836 103.0538_205.1;117.0577_199.8;118.0663_194.5 3 11 225 225_CNP0211278 0.46095442589460206 0.1378818099066223 InChI=1S/C10H9NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7H,1H3 808.0;1224.0;1324.0 2 103.0538:[C](=[C])c1[c][c][c][c][c]1;117.0577:[C](=[C]C#N)c([c][c])[c][c];118.0663:[C](=[C]C#N)c([c][c])[c][c] 159.068413908 CNP0327482 C10H9NO 103.0538:[C8H5+H]+H+;117.0577:[C8H6N]+H+;118.0663:[C8H6N+H]+H+ UHFFFAOYSA CNBCNHHPIBKYBO 93.19832046256836 103.0538_205.1;117.0577_199.8;118.0663_194.5 3 11 225 225_CNP0327482 0.4628525485426864 1.0 InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H 1224.0;1224.0;2261.0;348.0 2 50.0147:C(#[C])[c][c];51.0226:C(#[C])[c][c];74.0161:[c]([c])c([C])[c][c];77.0382:[c]1[c][c][c][c][c]1 102.046950192 CNP0227628 C8H6 50.0147:[C4H2]+;51.0226:[C4H2]+H+;74.0161:[C6H4-2H]+;77.0382:[C6H5]+ UHFFFAOYSA UEXCJVNBTNXOEH 110.21938183722226 50.0147_55.9;51.0226_249.8;74.0161_53.9;77.0382_289.7 4 10 364 364_CNP0227628 1.0 1.0 InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H 1224.0;1325.0;1225.0;1225.0;1674.0;1225.0;1224.0;2167.0;1325.0;448.0;1225.0;743.0;1224.0 2 39.0238:[c][c][c];51.0224:[c]([c][c])[c];53.0381:[c]([c][c])[c];55.0181:[c]([c])[C]=O;63.023:[c]([c][c][c])[c];67.0412:[c]([c][c])[c][n];68.0124:[c]([C]=O)n[c];76.0184:[c]([c])nc([c])[C];79.0157:[c][c][c][c][C]=O;80.0498:[c]1[c][c][c]n[c]1;81.0332:[c][c][c][c][C]=O;92.0492:[c]1[c][c]c([C])n[c]1;94.029:[c]([c])nc([c])[C]=O 107.03711378 CNP0343249 C6H5NO 39.0238:[C3H3]+;51.0224:[C4H4-H]+;53.0381:[C4H4]+H+;55.0181:[C3H2O]+H+;63.023:[C5H4-H]+;67.0412:[C4H4N]+H+;68.0124:[C3H2NO]+;76.0184:[C5H4N-2H]+;79.0157:[C5H4O-H]+;80.0498:[C5H4N+H]+H+;81.0332:[C5H4O]+H+;92.0492:[C6H5N]+H+;94.029:[C5H4NO]+ UHFFFAOYSA CSDSSGBPEUDDEE 392.97332157433294 39.0238_71.6;51.0224_64.1;53.0381_226.2;55.0181_186.6;63.023_86.7;67.0412_139.5;68.0124_135.7;76.0184_64.1;79.0157_90.5;80.0498_999.0;81.0332_339.3;92.0492_207.3;94.029_124.4 13 14 120 120_CNP0343249 1.0 0.9929158191506392 InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H 1225.0;1573.0;1673.0;1224.0;1674.0;1224.0;1225.0;2167.0;1325.0;448.0;1225.0;743.0;1224.0 2 39.0238:[c][c][c];51.0224:[c]([c])[c][c];53.0381:[c]([c])[c][c];55.0181:[c]([c])[C]=O;63.023:[c]([c][c])[c][c];67.0412:[c][c][c]n[c];68.0124:[c]([c][n])[C]=O;76.0184:c([c])([c]n[c])[C];79.0157:[c]([c])c([c])[C]=O;80.0498:[c]1[c][c]n[c][c]1;81.0332:[c]([c])c([c])[C]=O;92.0492:[c]1[c][c]n[c]c1[C];94.029:c([c])([c]n[c])[C]=O 107.03711378 CNP0275958 C6H5NO 39.0238:[C3H3]+;51.0224:[C4H3]+;53.0381:[C4H3+H]+H+;55.0181:[C3H2O]+H+;63.023:[C5H4-H]+;67.0412:[C4H4N]+H+;68.0124:[C3H2NO]+;76.0184:[C5H4N-2H]+;79.0157:[C5H4O-H]+;80.0498:[C5H4N+H]+H+;81.0332:[C5H4O]+H+;92.0492:[C6H5N]+H+;94.029:[C5H4NO]+ UHFFFAOYSA QJZUKDFHGGYHMC 390.1894274953263 39.0238_71.6;51.0224_64.1;53.0381_226.2;55.0181_186.6;63.023_86.7;67.0412_139.5;68.0124_135.7;76.0184_64.1;79.0157_90.5;80.0498_999.0;81.0332_339.3;92.0492_207.3;94.029_124.4 13 14 120 120_CNP0275958 0.9949074961957663 1.0 InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) CCMSLIB00000841516 KXDAEFPNCMNJSK 58 58_CCMSLIB00000841516 1.0 1.0 InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) CCMSLIB00005883746 LRFVTYWOQMYALW 77 77_CCMSLIB00005883746 1.0 1.0 InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10) CCMSLIB00000216102 LOIYMIARKYCTBW 97 97_CCMSLIB00000216102 1.0 1.0 InChI=1S/C9H8N2O/c10-9(12)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H2,10,12) CCMSLIB00006449135 LSGKMZLPZFPAIN 139 139_CCMSLIB00006449135 1.0 1.0 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) CCMSLIB00004693613 ATDWJOOPFDQZNK 72241 72241_CCMSLIB00004693613 1.0 1.0 InChI=1S/C10H13NO/c1-8(2)10-5-3-9(4-6-10)7-11-12/h3-8,12H,1-2H3 1646.0;896.0;570.0;796.0;770.0;696.0;348.0 2 79.0547:[c]1[c][c][c][c][c]1;103.039:[c]1[c]c([c][c][c]1)[C]=[N];103.0556:[c]1[c][c][c][c]c1[C][C];105.0461:[c]1[c]c([c][c][c]1)[C]=[N];105.0703:[c]1[c][c][c][c]c1[C][C];120.0819:[c]1[c][c][c][c]c1[C]([C])[C];122.0955:[c]([c][c][C]=[N])[c][C]([C])[C] 163.099714036 CNP0403827 C10H13NO 79.0547:[C6H4+2H]+H+;103.039:[C7H4N]+H+;103.0556:[C8H8-H]+;105.0461:[C7H4N+2H]+H+;105.0703:[C8H8]+H+;120.0819:[C9H11]+H+;122.0955:[C8H9N+2H]+H+ UHFFFAOYSA NVKXBDITZDURNJ 193.3597662664503 79.0547_102.9;103.039_78.7;103.0556_119.6;105.0461_74.2;105.0703_772.0;120.0819_75.7;122.0955_101.4 7 30 260 260_CNP0403827 1.0 0.9879290730227144 InChI=1S/C10H13NO/c1-3-9-6-4-5-7-10(9)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) 1784.0;853.0;1061.0;961.0;305.0;613.0 2 79.0547:[c]1[c][c][c][c][c]1;103.039:[c]1[c][c]c([C])c([c]1)[N];105.0461:[c]1[c][c]c([C])c([c]1)[N];105.0703:[C]([C])c1[c][c][c][c][c]1;120.0819:[C]([C])c1[c][c][c][c]c1[N];122.0955:[C]([C])[c]c([c][c])N=[C][C] 163.099714036 CNP0050892 C10H13NO 79.0547:[C6H4+2H]+H+;103.039:[C7H6N-H]+;105.0461:[C7H6N]+H+;105.0703:[C8H9]+;120.0819:[C8H9N]+H+;122.0955:[C8H9N+2H]+H+ UHFFFAOYSA ZXOVAGUQXNXKHF 191.02573464750293 79.0547_102.9;103.039_78.7;105.0461_74.2;105.0703_772.0;120.0819_75.7;122.0955_101.4 6 30 260 260_CNP0050892 0.007584871860404348 0.9765581747335872 InChI=1S/C10H13NO/c1-7-4-5-10(8(2)6-7)11-9(3)12/h4-6H,1-3H3,(H,11,12) 1784.0;1324.0;1061.0;961.0;305.0;613.0 2 79.0547:c([C])([c])[c][c][C];103.039:[c]1[c][c][c]c([C])c1[N];105.0461:[c]1[c][c][c]c([C])c1[N];105.0703:[c]1[c]c([C])[c]c([C])[c]1;120.0819:[c]1[c]c([C])[c]c([C])c1[N];122.0955:[c]([C])[c]c([C])[c]N=[C][C] 163.099714036 CNP0024058 C10H13NO 79.0547:[C6H8-H]+;103.039:[C7H6N-H]+;105.0461:[C7H6N]+H+;105.0703:[C8H9]+;120.0819:[C8H9N]+H+;122.0955:[C8H9N+2H]+H+ UHFFFAOYSA PJEIIBXJUDOMAN 188.82706041207777 79.0547_102.9;103.039_78.7;105.0461_74.2;105.0703_772.0;120.0819_75.7;122.0955_101.4 6 30 260 260_CNP0024058 0.007411446322261386 0.9765581747335872 InChI=1S/C10H13NO/c1-7-5-4-6-10(8(7)2)11-9(3)12/h4-6H,1-3H3,(H,11,12) 1784.0;1324.0;1061.0;961.0;305.0;613.0 2 79.0547:[c]([c])c([C])[c][C];103.039:[c]1[c][c]c(c([C])[c]1)[N];105.0461:[c]1[c][c]c(c([C])[c]1)[N];105.0703:[c]1[c][c][c]c([C])c1[C];120.0819:[c]1[c][c]c(c([C])c1[C])[N];122.0955:c([C])([c])c([C])[c]N=[C][C] 163.099714036 CNP0173088 C10H13NO 79.0547:[C6H8-H]+;103.039:[C7H6N-H]+;105.0461:[C7H6N]+H+;105.0703:[C8H9]+;120.0819:[C8H9N]+H+;122.0955:[C8H9N+2H]+H+ UHFFFAOYSA SRSHEJADOPNDDF 188.82706041207777 79.0547_102.9;103.039_78.7;105.0461_74.2;105.0703_772.0;120.0819_75.7;122.0955_101.4 6 30 260 260_CNP0173088 0.007398813229618205 0.9765581747335872 InChI=1S/C10H13NO/c1-7-4-5-8(2)10(6-7)11-9(3)12/h4-6H,1-3H3,(H,11,12) 1784.0;1324.0;1061.0;961.0;305.0;613.0 2 79.0547:[c]([c][c][C])[c][C];103.039:[c]1[c][c][c]c(c1[C])[N];105.0461:[c]1[c][c][c]c(c1[C])[N];105.0703:[c]1[c]c([C])[c][c]c1[C];120.0819:[c]1[c]c([C])[c]c(c1[C])[N];122.0955:[c]([C])[c]c([c][C])N=[C][C] 163.099714036 CNP0227044 C10H13NO 79.0547:[C6H8-H]+;103.039:[C7H6N-H]+;105.0461:[C7H6N]+H+;105.0703:[C8H9]+;120.0819:[C8H9N]+H+;122.0955:[C8H9N+2H]+H+ UHFFFAOYSA CXLKSNKWHULUKA 188.82706041207777 79.0547_102.9;103.039_78.7;105.0461_74.2;105.0703_772.0;120.0819_75.7;122.0955_101.4 6 30 260 260_CNP0227044 0.007418317410241676 0.9733172910387996 InChI=1S/C10H13NO/c1-7-5-4-6-8(2)10(7)11-9(3)12/h4-6H,1-3H3,(H,11,12) 1784.0;1529.0;1061.0;961.0;305.0;613.0 2 79.0547:c([C])([c])[c][c][C];103.039:[c]1[c][c]c([C])c([c]1)[N];105.0461:[c]1[c][c]c([C])c([c]1)[N];105.0703:[c]1[c][c]c([C])[c]c1[C];120.0819:[c]1[c][c]c([C])c(c1[C])[N];122.0955:c([C])([c])c([c][C])N=[C][C] 163.099714036 CNP0022970 C10H13NO 79.0547:[C6H7]+;103.039:[C7H6N-H]+;105.0461:[C7H6N]+H+;105.0703:[C8H9]+;120.0819:[C8H9N]+H+;122.0955:[C8H9N+2H]+H+ UHFFFAOYSA NRPTXWYBRKRZES 188.20040389835688 79.0547_102.9;103.039_78.7;105.0461_74.2;105.0703_772.0;120.0819_75.7;122.0955_101.4 6 30 260 260_CNP0022970 0.007426233906583796 0.962647250980151 InChI=1S/C10H13NO/c1-8(10(11)7-12)9-5-3-2-4-6-9/h2-8,10H,11H2,1H3 896.0;1729.0;448.0;348.0;1529.0;696.0 2 79.0217:[C]([C])([c])[C][C]=O;79.0547:[c]1[c][c][c][c][c]1;105.0703:[c]1[c][c][c]c([c]1)[C][C];107.0492:[c]([c])[c][C]([C])[C][C]=O;120.0819:[c]1[c][c][c]c([c]1)[C][C][N];122.0955:[c]1[c][c][c]c([c]1)[C][C][N] 163.099714036 CNP0337925 C10H13NO 79.0217:[C5H5O-2H]+;79.0547:[C6H5+H]+H+;105.0703:[C8H9]+;107.0492:[C7H7O]+;120.0819:[C8H9N]+H+;122.0955:[C8H9N+2H]+H+ UHFFFAOYSA LMDWIEAYQGRUHB 186.13724744656287 79.0217_113.5;79.0547_102.9;105.0703_772.0;107.0492_75.7;120.0819_75.7;122.0955_101.4 6 30 260 260_CNP0337925 0.018350334839304833 0.9485311869727704 InChI=1S/C10H13NO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,11,12) 1784.0;448.0;796.0;1684.0;696.0;2037.0;348.0 2 79.0547:[c]1[c][c][c][c][c]1;103.0556:[c]1[c][c][c]c([c]1)[C][C];105.0461:[C]([C])[C]([c][c][c])[C]=[N];105.0703:[c]1[c][c][c]c([c]1)[C][C];107.0492:[C]([C])[C]([c][c][c])[C][O];120.0819:[C]([C])[C]c1[c][c][c][c][c]1;122.0955:[C]([C])[C](c([c][c])[c])[C]=[N] 163.099714036 CNP0341939 C10H13NO 79.0547:[C6H5+H]+H+;103.0556:[C8H8-H]+;105.0461:[C7H8N-H]+;105.0703:[C8H8]+H+;107.0492:[C7H9O-2H]+;120.0819:[C9H11]+H+;122.0955:[C8H9N+2H]+H+ UHFFFAOYSA UNFGQCCHVMMMRF 183.40776860949356 79.0547_102.9;103.0556_119.6;105.0461_74.2;105.0703_772.0;107.0492_75.7;120.0819_75.7;122.0955_101.4 7 30 260 260_CNP0341939 0.00814761091717064 0.9145189885032012 InChI=1S/C10H13NO/c1-9(11-8-12)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,11,12) 1784.0;448.0;753.0;1684.0;653.0;305.0 2 79.0547:[c]1[c][c][c][c][c]1;103.0556:[c]1[c][c][c]c([c]1)[C][C];105.0461:[c]([c])[c][C][C]([C])N=[C];105.0703:[c]1[c][c][c]c([c]1)[C][C];120.0819:[c]1[c][c][c]c([c]1)[C][C][C];122.0955:[c]([c])c([c])[C][C]([C])N=[C] 163.099714036 CNP0077379 C10H13NO 79.0547:[C6H5+H]+H+;103.0556:[C8H8-H]+;105.0461:[C7H8N-H]+;105.0703:[C8H8]+H+;120.0819:[C9H11]+H+;122.0955:[C8H9N+2H]+H+ UHFFFAOYSA SGSYPSYCGPLSML 176.83117786320955 79.0547_102.9;103.0556_119.6;105.0461_74.2;105.0703_772.0;120.0819_75.7;122.0955_101.4 6 30 260 260_CNP0077379 0.009683840784951228 0.91447550568666 InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12) 1784.0;448.0;1684.0;305.0;613.0 2 79.0547:[c]1[c][c][c][c][c]1;105.0461:[c]([c])[c][C][C]N=[C][C];105.0703:[c]1[c][c][c]c([c]1)[C][C];120.0819:[c]1[c][c][c]c([c]1)[C][C][N];122.0955:[c]([c])c([c])[C][C]N=[C][C] 163.099714036 CNP0298057 C10H13NO 79.0547:[C6H5+H]+H+;105.0461:[C7H8N-H]+;105.0703:[C8H9]+;120.0819:[C8H9N]+H+;122.0955:[C8H9N+2H]+H+ UHFFFAOYSA MODKMHXGCGKTLE 176.82277003596653 79.0547_102.9;105.0461_74.2;105.0703_772.0;120.0819_75.7;122.0955_101.4 5 30 260 260_CNP0298057 0.007919210455712263 0.8918857647236526 InChI=1S/C10H13NO/c1-7-6-8-4-2-3-5-11-9(8)10(7)12/h2,4,7,11H,3,5-6H2,1H3 1001.0;1144.0;1306.0;1639.0;1496.0;1439.0;1396.0;917.0;1044.0 2 79.0217:[C]1[C][C]=[C]C1=O;79.0547:[C]([C]=[C][C]=[C])[C];103.039:[C]1[C]=[C][C]=C([C])[N][C]1;103.0556:[C](=[C])C=1[C][C]([C])[C][C]1;105.0461:[C]1[C]=[C][C]=C([C])[N][C]1;105.0703:[C](=[C])C=1[C][C]([C])[C][C]1;107.0492:[C]1([C])[C]C([C])=[C]C1=O;120.0819:[C]1[C]=[C]C([C][C])=[C][N][C]1;122.0955:[C]1[C]=[C]C([C][C])=[C][N][C]1 163.099714036 CNP0002632 C10H13NO 79.0217:[C5H3O]+;79.0547:[C6H6]+H+;103.039:[C7H7N-2H]+;103.0556:[C8H8-H]+;105.0461:[C7H7N]+;105.0703:[C8H8]+H+;107.0492:[C7H7O]+;120.0819:[C8H10N]+;122.0955:[C8H10N+H]+H+ UHFFFAOYSA ILPLRBRVDMHSCS 172.45482300333973 79.0217_113.5;79.0547_102.9;103.039_78.7;103.0556_119.6;105.0461_74.2;105.0703_772.0;107.0492_75.7;120.0819_75.7;122.0955_101.4 9 30 260 260_CNP0002632 0.006805269225902185 0.8887618384071668 InChI=1S/C10H13NO/c1-2-3-4-5-9-8-10(12)6-7-11-9/h2-5,8,11H,6-7H2,1H3 696.0;1001.0;917.0;1496.0;1144.0;1396.0;958.0;796.0 2 79.0217:[C](=[C])[C]=[C][C]=O;79.0547:[C]([C])=[C][C]=[C][C];103.0556:[C]([C])=[C][C]=[C][C]=[C][C];105.0461:[C](=[C])[C]=[C]C(=[C])[N][C];105.0703:[C]([C])=[C][C]=[C][C]=[C][C];107.0492:[C](=[C])[C]=[C]C([C][C])=O;120.0819:[C]([C])=[C][C]=[C]C(=[C])[N][C];122.0955:[C]([C])=[C][C]=[C]C(=[C])[N][C] 163.099714036 CNP0172098 C10H13NO 79.0217:[C5H3O]+;79.0547:[C6H7]+;103.0556:[C8H8-H]+;105.0461:[C7H8N-H]+;105.0703:[C8H8]+H+;107.0492:[C7H7O]+;120.0819:[C8H11N-H]+;122.0955:[C8H11N]+H+ UHFFFAOYSA JQRBQNKJVCLWIK 171.85078134095045 79.0217_113.5;79.0547_102.9;103.0556_119.6;105.0461_74.2;105.0703_772.0;107.0492_75.7;120.0819_75.7;122.0955_101.4 8 30 260 260_CNP0172098 0.006806396767023021 0.8651992801481274 InChI=1S/C10H13NO/c1-12-10-3-2-9-7-11-5-4-8(9)6-10/h2-3,6,11H,4-5,7H2,1H3 1324.0;2120.0;1834.0;1013.0;1113.0;1213.0;1834.0;696.0;1224.0 2 79.0217:[c]([c][c])[c]O[C];79.0547:[C][C][c]c([c])[C];103.039:[c]1[c]c([C][N])[c][c][c]1;103.0556:[c]1[c]c([C])c([C])[c][c]1;105.0461:[c]1[c]c([C][N])[c][c][c]1;105.0703:[c][c]c([C])c([C][C])[c];107.0492:[c]1[c][c][c][c]c1O[C];120.0819:[c][c]c1[C][N][C][C]c1[c];122.0955:[c][c]c1[C][N][C][C]c1[c] 163.099714036 CNP0279810 C10H13NO 79.0217:[C5H5O-2H]+;79.0547:[C6H7]+;103.039:[C7H4N]+H+;103.0556:[C8H5+H]+H+;105.0461:[C7H4N+2H]+H+;105.0703:[C8H9]+;107.0492:[C7H6O]+H+;120.0819:[C8H10N]+;122.0955:[C8H10N+H]+H+ UHFFFAOYSA YYTAYINRPUJPNH 167.29473058334295 79.0217_113.5;79.0547_102.9;103.039_78.7;103.0556_119.6;105.0461_74.2;105.0703_772.0;107.0492_75.7;120.0819_75.7;122.0955_101.4 9 30 260 260_CNP0279810 0.007093548836636085 0.8488902066647914 InChI=1S/C10H13NO/c1-11-6-5-8-3-2-4-10(12)9(8)7-11/h2-4,12H,5-7H2,1H3 1224.0;1672.0;1529.0;1013.0;1629.0;1213.0;653.0;1213.0 2 79.0217:[c][c][c]c([c])[O];79.0547:[c]([c][c])[c][C][C];103.0556:[c]1[c][c][c][c]c1[C][C];105.0461:[c]([c])c1[C][C][N][C][c]1;105.0703:[c]1[c][c][c][c]c1[C][C];107.0492:[c]1[c][c]c(c([C])[c]1)[O];120.0819:[c]1[c][c][c]c([C][N][C])[c]1;122.0955:[c]([c])c1[C][C]N([C])[C][c]1 163.099714036 CNP0327667 C10H13NO 79.0217:[C5H4O-H]+;79.0547:[C6H7]+;103.0556:[C8H6]+H+;105.0461:[C7H8N-H]+;105.0703:[C8H6+2H]+H+;107.0492:[C7H6O]+H+;120.0819:[C8H7N+2H]+H+;122.0955:[C8H11N]+H+ UHFFFAOYSA SVLXGEARAXXBSX 164.14121194658276 79.0217_113.5;79.0547_102.9;103.0556_119.6;105.0461_74.2;105.0703_772.0;107.0492_75.7;120.0819_75.7;122.0955_101.4 8 30 260 260_CNP0327667 0.0071224080902936 0.8096372949570869 InChI=1S/C10H13NO/c1-2-7-3-4-8-10(7)9(12-10)5-6-11-8/h2-4,8-9,11H,5-6H2,1H3 1044.0;1856.0;1001.0;1473.0;1616.0;1373.0;1044.0;1332.0 2 79.0217:[C]([C])=[C][C]1[C]O1;79.0547:[C]([C])=[C][C]=[C][C];103.0556:[C]([C])=C1[C]=[C][C][C]1[C];105.0461:[C](=[C])[C]1[C][C][C][C][N]1;105.0703:[C]([C])=C1[C]=[C][C][C]1[C];107.0492:[C]([C])=C([C]=[C])[C]1[C]O1;120.0819:[C]1=[C][C][C]2[C]1[N][C][C][C]2;122.0955:[C]([C])=[C][C]=[C][C][N][C][C] 163.099714036 CNP0344644 C10H13NO 79.0217:[C5H5O-2H]+;79.0547:[C6H7]+;103.0556:[C8H8-H]+;105.0461:[C7H9N-2H]+;105.0703:[C8H8]+H+;107.0492:[C7H7O]+;120.0819:[C8H9N]+H+;122.0955:[C8H12N]+ UHFFFAOYSA XFDNFSFFQFVZGJ 156.5512781135034 79.0217_113.5;79.0547_102.9;103.0556_119.6;105.0461_74.2;105.0703_772.0;107.0492_75.7;120.0819_75.7;122.0955_101.4 8 30 260 260_CNP0344644 0.0064462253726934255 0.8087714137404327 InChI=1S/C10H13NO/c1-8-4-6-9(7-5-8)10(12)11(2)3/h4-7H,1-3H3 1529.0;1967.0;896.0;1048.0;2167.0;1148.0;853.0;1967.0 2 79.0217:[c]([c])c([c])[C]=O;79.0547:[c]1[c][c][c][c][c]1;103.0556:[c]1[c]c([C])[c][c]c1[C];105.0461:[c]([c])c([c])[C]N([C])[C];105.0703:[c]1[c]c([C])[c][c]c1[C];107.0492:[c]1[c][c][c][c]c1[C]=O;120.0819:[c]([c])c([c][c])[C]N([C])[C];122.0955:[c]([c][c][C])[c][C]N([C])[C] 163.099714036 CNP0202223 C10H13NO 79.0217:[C5H3O]+;79.0547:[C6H4+2H]+H+;103.0556:[C8H7]+;105.0461:[C7H9N-2H]+;105.0703:[C8H7+H]+H+;107.0492:[C7H4O+2H]+H+;120.0819:[C8H10N]+;122.0955:[C8H11N]+H+ UHFFFAOYSA ULKWBVNMJZUEBD 156.38385152383665 79.0217_113.5;79.0547_102.9;103.0556_119.6;105.0461_74.2;105.0703_772.0;107.0492_75.7;120.0819_75.7;122.0955_101.4 8 30 260 260_CNP0202223 0.006771228158825695 0.8087714137404327 InChI=1S/C10H13NO/c1-8-5-4-6-9(7-8)10(12)11(2)3/h4-7H,1-3H3 1529.0;1967.0;896.0;1048.0;2167.0;1148.0;853.0;1967.0 2 79.0217:[c]([c])c([c])[C]=O;79.0547:[c]1[c][c][c][c][c]1;103.0556:[c]1[c][c]c([c]c1[C])[C];105.0461:[c]([c])c([c])[C]N([C])[C];105.0703:[c]1[c][c]c([c]c1[C])[C];107.0492:[c]1[c][c]c([c][c]1)[C]=O;120.0819:[c][c][c]c([c])[C]N([C])[C];122.0955:c([C])([c])[c][c][C]N([C])[C] 163.099714036 CNP0208738 C10H13NO 79.0217:[C5H3O]+;79.0547:[C6H4+2H]+H+;103.0556:[C8H7]+;105.0461:[C7H9N-2H]+;105.0703:[C8H7+H]+H+;107.0492:[C7H4O+2H]+H+;120.0819:[C8H10N]+;122.0955:[C8H11N]+H+ UHFFFAOYSA SWYVHBPXKKDGLL 156.38385152383665 79.0217_113.5;79.0547_102.9;103.0556_119.6;105.0461_74.2;105.0703_772.0;107.0492_75.7;120.0819_75.7;122.0955_101.4 8 30 260 260_CNP0208738 0.0067157869611961215 0.8060594185798269 InChI=1S/C10H13NO/c1-11(2)8-10(12)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 1572.0;1967.0;448.0;1048.0;1148.0;448.0;2067.0 2 79.0217:[c]([c])c([c])[C]=O;79.0547:[c]1[c][c][c][c][c]1;103.0556:[c]1[c][c][c]c([c]1)[C][C];105.0703:[c]1[c][c][c]c([c]1)[C][C];107.0492:[c]1[c][c][c]c([c]1)[C]=O;120.0819:[c]([c])c([c])[C][C]N([C])[C];122.0955:[c]([c])c([c])[C][C]N([C])[C] 163.099714036 CNP0183220 C10H13NO 79.0217:[C5H3O]+;79.0547:[C6H5+H]+H+;103.0556:[C8H7]+;105.0703:[C8H7+H]+H+;107.0492:[C7H5O+H]+H+;120.0819:[C8H11N-H]+;122.0955:[C8H11N]+H+ UHFFFAOYSA UMLWXYJZDNNBTD 155.85946077346614 79.0217_113.5;79.0547_102.9;103.0556_119.6;105.0703_772.0;107.0492_75.7;120.0819_75.7;122.0955_101.4 7 30 260 260_CNP0183220 0.008679694774007119 0.7990710300524595 InChI=1S/C10H13NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-5,7,12H,2-3,6H2,1H3 1324.0;1324.0;1044.0;1673.0;1144.0;1573.0;1672.0;1224.0 2 79.0547:[C]1[C][C]([C])[c][c]1;103.039:[C]([C])c1[c]n[c][c][c]1;103.0556:[C]1[C][C]([C])c([c])c1[c];105.0461:[C]([C])c1[c]n[c][c][c]1;105.0703:[C]1[C][C]([C])[c]c1[c][c];107.0492:[C]1[C][C][c]c1[c][C][O];120.0819:[C]1[C][C]([C])c([c]n[c])[c]1;122.0955:[C]1[C][C]([C])c([c]n[c])[c]1 163.099714036 CNP0295340 C10H13NO 79.0547:[C6H8-H]+;103.039:[C7H5N]+;103.0556:[C8H8-H]+;105.0461:[C7H5N+H]+H+;105.0703:[C8H9]+;107.0492:[C7H8O-H]+;120.0819:[C8H10N]+;122.0955:[C8H10N+H]+H+ UHFFFAOYSA MZLPWDDUDIIZIR 154.50818760123525 79.0547_102.9;103.039_78.7;103.0556_119.6;105.0461_74.2;105.0703_772.0;107.0492_75.7;120.0819_75.7;122.0955_101.4 8 30 260 260_CNP0295340 0.006556132026151028 0.7525834383091271 InChI=1S/C10H13NO/c1-11(2)10(12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 1967.0;1629.0;448.0;1048.0;1148.0;1529.0;2067.0 2 79.0217:[c]([c])[c][C][C]=O;79.0547:[c]1[c][c][c][c][c]1;103.0556:[c]1[c][c][c]c([c]1)[C][C];105.0703:[c]1[c][c][c]c([c]1)[C][C];107.0492:[c]([c])c([c][c])[C][C]=O;120.0819:[c]([c])c([c])[C][C]N([C])[C];122.0955:[c]([c])c([c])[C][C]N([C])[C] 163.099714036 CNP0250069 C10H13NO 79.0217:[C5H4O-H]+;79.0547:[C6H5+H]+H+;103.0556:[C8H7]+;105.0703:[C8H7+H]+H+;107.0492:[C7H6O]+H+;120.0819:[C8H11N-H]+;122.0955:[C8H11N]+H+ UHFFFAOYSA FHVMATOIMUHQRC 145.51935772745432 79.0217_113.5;79.0547_102.9;103.0556_119.6;105.0703_772.0;107.0492_75.7;120.0819_75.7;122.0955_101.4 7 30 260 260_CNP0250069 0.008242766544519792 0.7429508837042121 InChI=1S/C10H13NO/c1-8-5-6-10(12-8)9-4-2-3-7-11-9/h5-6H,2-4,7H2,1H3 1455.0;1309.0;2547.0;2339.0;2647.0;2139.0;2447.0;961.0;1355.0 2 79.0217:[c]1[c][c]oc1[C];79.0547:[c]([c][c][C])[c][C];103.039:[c]([c][c][C])[c]C([C])=[N];103.0556:[C]([C])[C][c][c][c][c][C];105.0461:[c]([c][c][C])[c]C([C])=[N];105.0703:[C]([C])[C][c][c][c][c][C];107.0492:[c]1[c]c([C])oc1[C][C];120.0819:[C]1[C][C]C([c][c][c])=N[C]1;122.0955:[C]1[C][C]C([c][c][c])=N[C]1 163.099714036 CNP0002567 C10H13NO 79.0217:[C5H2O]+H+;79.0547:[C6H5+H]+H+;103.039:[C7H7N-2H]+;103.0556:[C8H9-2H]+;105.0461:[C7H7N]+;105.0703:[C8H9]+;107.0492:[C7H7O]+;120.0819:[C8H10N]+;122.0955:[C8H10N+H]+H+ UHFFFAOYSA WARIRIKWLUUAPJ 143.65680922049916 79.0217_113.5;79.0547_102.9;103.039_78.7;103.0556_119.6;105.0461_74.2;105.0703_772.0;107.0492_75.7;120.0819_75.7;122.0955_101.4 9 30 260 260_CNP0002567 0.006316578066310309 0.7395777859621686 InChI=1S/C10H13NO/c1-10(2)6-3-8(10)7-5-12-11-9(7)4-6/h5-6,8H,3-4H2,1-2H3 1767.0;1244.0;2246.0;1773.0;2046.0;1573.0;1916.0;1225.0 2 79.0547:[C]1([C][C][C]1[C])[C];103.039:[C]1[C][C]c([c])c([C]1)[n];103.0556:[C]12[C][C]([c][c][C]1)[C]2[C];105.0461:[C]1[C][C]c([c])c([C]1)[n];105.0703:[C]12[C][C]([c][c][C]1)[C]2[C];107.0492:[C]1[C][C]c([c]o)[c][C]1;120.0819:[C]12[C][C]([c][c][C]1)C2([C])[C];122.0955:[C]12[C][C]([c]c([C]1)[n])[C]2[C] 163.099714036 CNP0311973 C10H13NO 79.0547:[C6H9-2H]+;103.039:[C7H7N-2H]+;103.0556:[C8H9-2H]+;105.0461:[C7H7N]+;105.0703:[C8H9]+;107.0492:[C7H7O]+;120.0819:[C9H12]+;122.0955:[C8H9N+2H]+H+ UHFFFAOYSA GRGXIBOBMHBUAQ 143.00458782950372 79.0547_102.9;103.039_78.7;103.0556_119.6;105.0461_74.2;105.0703_772.0;107.0492_75.7;120.0819_75.7;122.0955_101.4 8 30 260 260_CNP0311973 0.006239916427422034 0.7373279366031034 InChI=1S/C10H13NO/c12-10-3-1-8-5-6-11-7-9(8)2-4-10/h5-7,10,12H,1-4H2 1785.0;1921.0;1784.0;696.0;1584.0;2121.0;696.0 2 79.0547:c([C])([c])c([C])[c];103.0556:[C]1[C]c([c])[c][C][C][C]1;105.0461:[c]1[c]c([C])c([C])[c]n1;105.0703:[C]1[C]c([c])[c][C][C][C]1;107.0492:[C]([C]c([c])[c])[C]([C])[O];120.0819:[C][C]c1[c]n[c][c]c1[C];122.0955:[C]1[C][c]c([C][C][C]1)[c][n] 163.099714036 CNP0162663 C10H13NO 79.0547:[C6H6]+H+;103.0556:[C8H9-2H]+;105.0461:[C7H7N]+;105.0703:[C8H9]+;107.0492:[C7H9O-2H]+;120.0819:[C8H9N]+H+;122.0955:[C8H9N+2H]+H+ UHFFFAOYSA LHMSSSMQTCBLSX 142.56955748330014 79.0547_102.9;103.0556_119.6;105.0461_74.2;105.0703_772.0;107.0492_75.7;120.0819_75.7;122.0955_101.4 7 30 260 260_CNP0162663 0.0063793335685249815 0.6777416335434692 InChI=1S/C10H13NO/c1-7-6-9(8(2)12)10-4-3-5-11(7)10/h6H,3-5H2,1-2H3 448.0;1673.0;1968.0;896.0;696.0;1673.0;348.0 2 79.0217:[c][c][c]C([C])=O;79.0547:[c]([C])[c][c][C][C];103.039:[C]1[C][C]n2[c][c][c]c12;105.0461:[C]1[C][C]n2[c][c][c]c12;107.0492:[C]([C])[c]c([c])C([C])=O;120.0819:[C]1[C][C]n2c([C])[c][c]c12;122.0955:[C]1[C][C]n2c([C])[c][c]c12 163.099714036 CNP0022457 C10H13NO 79.0217:[C5H4O-H]+;79.0547:[C6H7]+;103.039:[C7H7N-2H]+;105.0461:[C7H7N]+;107.0492:[C7H8O-H]+;120.0819:[C8H10N]+;122.0955:[C8H10N+H]+H+ UHFFFAOYSA DJAGDEJXGVMMGJ 131.0479638510074 79.0217_113.5;79.0547_102.9;103.039_78.7;105.0461_74.2;107.0492_75.7;120.0819_75.7;122.0955_101.4 7 30 260 260_CNP0022457 0.006196427281085646 0.6769196616094617 InChI=1S/C10H13NO/c1-7-6-9-4-3-5-11(9)10(7)8(2)12/h6H,3-5H2,1-2H3 448.0;1673.0;1673.0;896.0;696.0;1922.0;348.0 2 79.0217:[c]([c])[c]C([C])=O;79.0547:[C]([C])[c][c][c][C];103.039:[C]1[C][C]n2c1[c][c][c]2;105.0461:[C]1[C][C]n2c1[c][c][c]2;107.0492:c([C])([c][c])[c]C([C])=O;120.0819:[C]1[C][C]n2c1[c]c([C])[c]2;122.0955:[C]1[C][C]n2c1[c]c([C])[c]2 163.099714036 CNP0002563 C10H13NO 79.0217:[C5H4O-H]+;79.0547:[C6H8-H]+;103.039:[C7H7N-2H]+;105.0461:[C7H7N]+;107.0492:[C7H7O]+;120.0819:[C8H10N]+;122.0955:[C8H10N+H]+H+ UHFFFAOYSA FEOYYZKCVVLICI 130.88902754997014 79.0217_113.5;79.0547_102.9;103.039_78.7;105.0461_74.2;107.0492_75.7;120.0819_75.7;122.0955_101.4 7 30 260 260_CNP0002563 0.006245641188654177 0.6769196616094617 InChI=1S/C10H13NO/c1-7-6-10(8(2)12)11-5-3-4-9(7)11/h6H,3-5H2,1-2H3 448.0;1673.0;1673.0;896.0;696.0;1922.0;348.0 2 79.0217:[c][c][c]C([C])=O;79.0547:[C]([C])[c]c([C])[c];103.039:[C]1[C][C]n2c1[c][c][c]2;105.0461:[C]1[C][C]n2c1[c][c][c]2;107.0492:c([C])([c][c]C([C])=O)[c];120.0819:[C]1[C][C]n2c1c([C])[c][c]2;122.0955:[C]1[C][C]n2c1c([C])[c][c]2 163.099714036 CNP0339520 C10H13NO 79.0217:[C5H4O-H]+;79.0547:[C6H8-H]+;103.039:[C7H7N-2H]+;105.0461:[C7H7N]+;107.0492:[C7H7O]+;120.0819:[C8H10N]+;122.0955:[C8H10N+H]+H+ UHFFFAOYSA GEURXEPGCAPDNA 130.88902754997014 79.0217_113.5;79.0547_102.9;103.039_78.7;105.0461_74.2;107.0492_75.7;120.0819_75.7;122.0955_101.4 7 30 260 260_CNP0339520 0.006250871667634937 0.6240116380921625 InChI=1S/C10H13NO/c1-8(2)11-9-6-4-3-5-7-10(9)12/h3-8H,1-2H3,(H,11,12) 796.0;960.0;1101.0;1148.0;1048.0;405.0;1044.0 2 79.0217:[c][c][c][c]c=O;79.0547:[c]([c][c][c])[c][c];103.039:[c]1[c][c][c][c]c([c]1)[N];105.0461:[c]1[c][c][c][c]c([c]1)[N];107.0492:[c]1[c][c][c]c([c][c]1)=O;120.0819:[c]([c][c][c])[c][c][N][C][C];122.0955:[c]([c][c])[c][c][N][C]([C])[C] 163.099714036 CNP0242817 C10H13NO 79.0217:[C5H4O-H]+;79.0547:[C6H5+H]+H+;103.039:[C7H6N-H]+;105.0461:[C7H6N]+H+;107.0492:[C7H5O+H]+H+;120.0819:[C8H10N]+;122.0955:[C8H12N]+ UHFFFAOYSA FMWYXCHZBRHNKN 120.65874448904532 79.0217_113.5;79.0547_102.9;103.039_78.7;105.0461_74.2;107.0492_75.7;120.0819_75.7;122.0955_101.4 7 30 260 260_CNP0242817 0.005861283914019355 0.5863102862000894 InChI=1S/C10H13NO/c1-2-8-11-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12) 1937.0;1784.0;448.0;665.0;865.0;613.0;1584.0 2 79.0217:[c]([c])c([c])[C][O];79.0547:[c]1[c][c][c][c][c]1;103.039:[c]1[c][c][c]c([c]1)[C]=[N];105.0461:[c]1[c][c][c]c([c]1)[C]=[N];107.0492:[c]1[c][c][c]c([c]1)[C][O];120.0819:[C]([C])[C]N=[C]c([c][c])[c];122.0955:[C]([C])[C]N=[C]c([c][c])[c] 163.099714036 CNP0268362 C10H13NO 79.0217:[C5H4O-H]+;79.0547:[C6H5+H]+H+;103.039:[C7H4N]+H+;105.0461:[C7H4N+2H]+H+;107.0492:[C7H6O]+H+;120.0819:[C8H9N]+H+;122.0955:[C8H9N+2H]+H+ UHFFFAOYSA DYZWXBMTHNHXML 113.36881989926486 79.0217_113.5;79.0547_102.9;103.039_78.7;105.0461_74.2;107.0492_75.7;120.0819_75.7;122.0955_101.4 7 30 260 260_CNP0268362 0.005918283760942882 0.5595363994804041 InChI=1S/C10H13NO/c1-6-5-7(2)9(4)10(11-12)8(6)3/h5H,1-4H3 1931.0;1529.0;2031.0;1629.0;753.0 2 79.0547:c([C])([c])c([C])[c];105.0461:[c]([C])c([C])c([c][C])[N];105.0703:c([C])([c])c([C])[c][c][C];120.0819:[c]1[c]c([C])c([C])[c]c1[C];122.0955:c([C])([c])c([C])c([c][C])[N] 163.099714036 CNP0060003 C10H13NO 79.0547:[C6H7]+;105.0461:[C7H9N-2H]+;105.0703:[C8H10-H]+;120.0819:[C9H10+H]+H+;122.0955:[C8H10N+H]+H+ UHFFFAOYSA UDOPFAXNNPAWQS 108.1918274211021 79.0547_102.9;105.0461_74.2;105.0703_772.0;120.0819_75.7;122.0955_101.4 5 30 260 260_CNP0060003 0.0057566433073633 0.5429712059673587 InChI=1S/C10H13NO/c1-7-8(2)11-5-3-4-10(11)9(7)6-12/h6H,3-5H2,1-2H3 896.0;1673.0;1968.0;1596.0;1101.0;1673.0;696.0 2 79.0217:[c]([C])[c][c][C]=O;79.0547:c([C])([c][C])[c][C];103.039:c1([C])c([C])n[c]c1[C];105.0461:c1([C])c([C])nc([C])[c]1;107.0492:[C]([C])[c]c([C]=O)[c][C];120.0819:[C]1[C][C]n2c([C])[c][c]c12;122.0955:[C]1[C][C]n2c([C])[c][c]c12 163.099714036 CNP0002562 C10H13NO 79.0217:[C5H4O-H]+;79.0547:[C6H7]+;103.039:[C7H7N-2H]+;105.0461:[C7H8N-H]+;107.0492:[C7H8O-H]+;120.0819:[C8H9N]+H+;122.0955:[C8H9N+2H]+H+ UHFFFAOYSA MBJGXSSIUJRGNO 104.98878547526112 79.0217_113.5;79.0547_102.9;103.039_78.7;105.0461_74.2;107.0492_75.7;120.0819_75.7;122.0955_101.4 7 30 260 260_CNP0002562 0.00572229070766513 0.5240985688829166 InChI=1S/C10H13NO/c1-2-10(12)9-6-5-8-4-3-7-11(8)9/h5-6H,2-4,7H2,1H3 1673.0;1596.0;1630.0;1596.0;448.0;1922.0;1191.0 2 79.0217:[c]([c])[c]C([C])=O;79.0547:[C]([C][C])[c][c][c];103.039:[C]([C])[C]c1[c][c][c]n1;105.0461:[C]1[C][C]n2c1[c][c][c]2;107.0492:[C]([C])C([c][c][c][c])=O;120.0819:[C]1[C][C]n2c1[c][c]c2[C];122.0955:[C]([C])[C]c1[c][c]c([C])n1 163.099714036 CNP0002564 C10H13NO 79.0217:[C5H4O-H]+;79.0547:[C6H8-H]+;103.039:[C7H7N-2H]+;105.0461:[C7H8N-H]+;107.0492:[C7H7O]+;120.0819:[C8H8N+H]+H+;122.0955:[C8H9N+2H]+H+ UHFFFAOYSA WOCOJSXECLIQIX 101.33957677978184 79.0217_113.5;79.0547_102.9;103.039_78.7;105.0461_74.2;107.0492_75.7;120.0819_75.7;122.0955_101.4 7 30 260 260_CNP0002564 0.005675001045474592 0.5230222027486991 InChI=1S/C10H13NO/c1-2-11-10(12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12) 1784.0;2037.0;448.0;1073.0;1684.0;1837.0;1584.0 2 79.0217:[c]([c])[c][C][C][O];79.0547:[c]1[c][c][c][c][c]1;103.0556:[c]1[c][c][c]c([c]1)[C][C];105.0461:[C]([C])N=[C][C][c][c][c];107.0492:[c]([c])c([c][c])[C][C][O];120.0819:[C]([C])N=[C][C]c([c][c])[c];122.0955:[C]([C])N=[C][C]c([c][c])[c] 163.099714036 CNP0069475 C10H13NO 79.0217:[C5H5O-2H]+;79.0547:[C6H5+H]+H+;103.0556:[C8H5+H]+H+;105.0461:[C7H8N-H]+;107.0492:[C7H7O]+;120.0819:[C8H9N]+H+;122.0955:[C8H9N+2H]+H+ UHFFFAOYSA QDHFDXDMKYJPSC 101.13145087565243 79.0217_113.5;79.0547_102.9;103.0556_119.6;105.0461_74.2;107.0492_75.7;120.0819_75.7;122.0955_101.4 7 30 260 260_CNP0069475 0.005965848235271647 0.4350618442939113 InChI=1S/C10H13NO/c1-7-4-10-9(11-5-7)3-8(2)6-12-10/h4-5,8H,3,6H2,1-2H3 1773.0;1572.0;2045.0;708.0;1922.0;1156.0 2 79.0217:[C]1[C][c][c]O[C]1;79.0547:[C]([C])([C][c][c])[C];105.0461:c1([C])[c][c]c([C])n[c]1;107.0492:c([C])([c]c([c])O[C])[c];120.0819:[c]1[c][c]c([C][C][C])n[c]1;122.0955:c([C])([c])[c]n[c][C][C][C] 163.099714036 CNP0407931 C10H13NO 79.0217:[C5H5O-2H]+;79.0547:[C6H8-H]+;105.0461:[C7H7N]+;107.0492:[C7H7O]+;120.0819:[C8H8N+H]+H+;122.0955:[C8H11N]+H+ UHFFFAOYSA HHCVPSKKCVGGKQ 84.1234565241215 79.0217_113.5;79.0547_102.9;105.0461_74.2;107.0492_75.7;120.0819_75.7;122.0955_101.4 6 30 260 260_CNP0407931 0.005231966259116731 0.3970204681442148 InChI=1S/C10H13NO/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5H,6-9H2 1944.0;405.0;653.0;665.0 2 79.0547:[c]1[c][c][c][c][c]1;105.0461:[c]1[c][c][c]c([c]1)[N][C];120.0819:[c]1[c][c][c]c([c]1)[N][C][C];122.0955:[c]([c])c([c])N([C][C])[C][C] 163.099714036 CNP0109019 C10H13NO 79.0547:[C6H5+H]+H+;105.0461:[C7H7N]+;120.0819:[C8H9N]+H+;122.0955:[C8H11N]+H+ UHFFFAOYSA FHQRDEDZJIFJAL 76.76778492336206 79.0547_102.9;105.0461_74.2;120.0819_75.7;122.0955_101.4 4 30 260 260_CNP0109019 0.005009178994955183 0.3061717571417101 InChI=1S/C10H13NO/c1-3-6-12-10-7-8(2)4-5-9(10)11/h3-5,7H,1,6,11H2,2H3 1629.0;1584.0;460.0;665.0 2 79.0217:[C](=[C])[C]O[c][c];79.0547:[c][c]c([C])[c][c];105.0461:[c]1[c]c([C])[c][c]c1[N];107.0492:[c]1[c]c([C])[c]c([c]1)[O] 163.099714036 CNP0059333 C10H13NO 79.0217:[C5H4O-H]+;79.0547:[C6H6]+H+;105.0461:[C7H8N-H]+;107.0492:[C7H6O]+H+ UHFFFAOYSA KSTXWJYSBMEJCE 59.20129939830945 79.0217_113.5;79.0547_102.9;105.0461_74.2;107.0492_75.7 4 30 260 260_CNP0059333 0.004787804448996439 1.0 InChI=1S/C10H13NO/c1-8(10(11)7-12)9-5-3-2-4-6-9/h2-8,10H,11H2,1H3 1529.0;1729.0;348.0;1629.0;348.0;348.0;448.0;896.0;696.0;796.0 2 79.022:[C]([C])([c])[C][C]=O;80.0254:[C]([C])([c])[C][C]=O;86.0611:[C]([C])[C]([C]=O)[N];88.0764:[C]([C])[C]([C]=O)[N];91.0549:[c]1[c][c][c]c([c]1)[C];92.0565:[c]1[c][c][c]c([c]1)[C];95.0498:[C]([C])([c][c])[C][C]=O;105.0706:[c]1[c][c][c]c([c]1)[C][C];106.0735:[c]1[c][c][c]c([c]1)[C][C];122.0967:[c]1[c][c][c]c([c]1)[C][C][N] 163.099714036 CNP0337925 C10H13NO 79.022:[C5H5O-2H]+;80.0254:[C5H5O-H]+;86.0611:[C4H8NO]+;88.0764:[C4H8NO+H]+H+;91.0549:[C7H6]+H+;92.0565:[C7H6+H]+H+;95.0498:[C6H6O]+H+;105.0706:[C8H9]+;106.0735:[C8H9]+H+;122.0967:[C8H9N+2H]+H+ UHFFFAOYSA LMDWIEAYQGRUHB 281.47528178753583 79.022_472.6;80.0254_51.6;86.0611_59.1;88.0764_225.6;91.0549_50.5;92.0565_41.9;95.0498_45.1;105.0706_999.0;106.0735_139.6;122.0967_118.2 10 44 5310 5310_CNP0337925 1.0 0.9163248785021072 InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12) 305.0;305.0;348.0;448.0;1784.0;348.0;348.0 2 86.0611:[C]([C])N=C([C])[O];88.0764:[C]([C])N=C([C])[O];91.0549:[c]1[c][c][c]c([c]1)[C];92.0565:[c]1[c][c][c]c([c]1)[C];105.0706:[c]1[c][c][c]c([c]1)[C][C];106.0735:[c]1[c][c][c]c([c]1)[C][C];122.0967:[c]([c])c([c])[C][C]N=[C][C] 163.099714036 CNP0298057 C10H13NO 86.0611:[C4H8NO]+;88.0764:[C4H8NO+H]+H+;91.0549:[C7H7]+;92.0565:[C7H7]+H+;105.0706:[C8H9]+;106.0735:[C8H9]+H+;122.0967:[C8H9N+2H]+H+ UHFFFAOYSA MODKMHXGCGKTLE 257.92280338531015 86.0611_59.1;88.0764_225.6;91.0549_50.5;92.0565_41.9;105.0706_999.0;106.0735_139.6;122.0967_118.2 7 44 5310 5310_CNP0298057 0.008237916226985822 0.8239081751872812 InChI=1S/C10H13NO/c1-11(2)10(12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 1629.0;1048.0;1629.0;1148.0;1529.0;1248.0;348.0;448.0;1967.0;348.0;348.0 2 79.022:[c]([c])[c][C][C]=O;80.0254:[c]([c])[c][C][C]=O;86.0611:C([C])(N([C])[C])=O;88.0764:C([C])(N([C])[C])=O;91.0549:[c]1[c][c][c]c([c]1)[C];92.0565:[c]1[c][c][c]c([c]1)[C];95.0498:[c]([c])c([c])[C][C]=O;103.0541:[c]1[c][c][c]c([c]1)[C][C];105.0706:[c]1[c][c][c]c([c]1)[C][C];106.0735:[c]1[c][c][c]c([c]1)[C][C];122.0967:[c]([c])c([c])[C][C]N([C])[C] 163.099714036 CNP0250069 C10H13NO 79.022:[C5H4O-H]+;80.0254:[C5H4O]+;86.0611:[C4H8NO]+;88.0764:[C4H8NO+H]+H+;91.0549:[C7H7]+;92.0565:[C7H7]+H+;95.0498:[C6H5O+H]+H+;103.0541:[C8H7]+;105.0706:[C8H7+H]+H+;106.0735:[C8H7+2H]+H+;122.0967:[C8H11N]+H+ UHFFFAOYSA FHVMATOIMUHQRC 231.90978577789443 79.022_472.6;80.0254_51.6;86.0611_59.1;88.0764_225.6;91.0549_50.5;92.0565_41.9;95.0498_45.1;103.0541_90.2;105.0706_999.0;106.0735_139.6;122.0967_118.2 11 44 5310 5310_CNP0250069 0.007828177713283596 0.8032116363050376 InChI=1S/C10H13NO/c1-9(11-8-12)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,11,12) 753.0;653.0;753.0;348.0;448.0;1784.0;348.0;348.0 2 86.0611:[C]([C])([C])N=[C][O];88.0764:[C]([C])([C])N=[C][O];91.0549:[c]1[c][c][c]c([c]1)[C];92.0565:[c]1[c][c][c]c([c]1)[C];103.0541:[c]1[c][c][c]c([c]1)[C][C];105.0706:[c]1[c][c][c]c([c]1)[C][C];106.0735:[c]1[c][c][c]c([c]1)[C][C];122.0967:[c]([c])c([c])[C][C]([C])N=[C] 163.099714036 CNP0077379 C10H13NO 86.0611:[C4H8NO]+;88.0764:[C4H8NO+H]+H+;91.0549:[C7H7]+;92.0565:[C7H7]+H+;103.0541:[C8H8-H]+;105.0706:[C8H8]+H+;106.0735:[C8H8+H]+H+;122.0967:[C8H9N+2H]+H+ UHFFFAOYSA SGSYPSYCGPLSML 226.0842216639882 86.0611_59.1;88.0764_225.6;91.0549_50.5;92.0565_41.9;103.0541_90.2;105.0706_999.0;106.0735_139.6;122.0967_118.2 8 44 5310 5310_CNP0077379 0.00797873097877077 0.7973738800518235 InChI=1S/C10H13NO/c1-7-5-4-6-8(2)10(7)11-9(3)12/h4-6H,1-3H3,(H,11,12) 1061.0;305.0;305.0;1784.0;653.0;753.0 2 91.0549:[c]1[c][c]c([C])[c][c]1;92.0565:[c]1[c][c]c([C])[c][c]1;103.041:[c]1[c][c]c([C])c([c]1)[N];105.0706:[c]1[c][c]c([C])[c]c1[C];106.0735:[c]1[c][c]c([C])[c]c1[C];122.0967:c([C])([c])c([c][C])N=[C][C] 163.099714036 CNP0022970 C10H13NO 91.0549:[C7H6]+H+;92.0565:[C7H6+H]+H+;103.041:[C7H6N-H]+;105.0706:[C8H9]+;106.0735:[C8H9]+H+;122.0967:[C8H9N+2H]+H+ UHFFFAOYSA NRPTXWYBRKRZES 224.44103757760783 91.0549_50.5;92.0565_41.9;103.041_139.6;105.0706_999.0;106.0735_139.6;122.0967_118.2 6 44 5310 5310_CNP0022970 0.007507582824080776 0.7973738800518235 InChI=1S/C10H13NO/c1-7-4-5-10(8(2)6-7)11-9(3)12/h4-6H,1-3H3,(H,11,12) 1061.0;305.0;305.0;1784.0;653.0;753.0 2 91.0549:[c]1[c][c][c]c([C])[c]1;92.0565:[c]1[c][c][c]c([C])[c]1;103.041:[c]1[c][c][c]c([C])c1[N];105.0706:[c]1[c]c([C])[c]c([C])[c]1;106.0735:[c]1[c]c([C])[c]c([C])[c]1;122.0967:[c]([C])[c]c([C])[c]N=[C][C] 163.099714036 CNP0024058 C10H13NO 91.0549:[C7H6]+H+;92.0565:[C7H6+H]+H+;103.041:[C7H6N-H]+;105.0706:[C8H9]+;106.0735:[C8H9]+H+;122.0967:[C8H9N+2H]+H+ UHFFFAOYSA PJEIIBXJUDOMAN 224.44103757760783 91.0549_50.5;92.0565_41.9;103.041_139.6;105.0706_999.0;106.0735_139.6;122.0967_118.2 6 44 5310 5310_CNP0024058 0.007456863210335812 0.7973738800518235 InChI=1S/C10H13NO/c1-3-9-6-4-5-7-10(9)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) 1061.0;305.0;305.0;1784.0;653.0;753.0 2 91.0549:[c]1[c][c]c([C])[c][c]1;92.0565:[c]1[c][c]c([C])[c][c]1;103.041:[c]1[c][c]c([C])c([c]1)[N];105.0706:[C]([C])c1[c][c][c][c][c]1;106.0735:[C]([C])c1[c][c][c][c][c]1;122.0967:[C]([C])[c]c([c][c])N=[C][C] 163.099714036 CNP0050892 C10H13NO 91.0549:[C7H6]+H+;92.0565:[C7H6+H]+H+;103.041:[C7H6N-H]+;105.0706:[C8H9]+;106.0735:[C8H9]+H+;122.0967:[C8H9N+2H]+H+ UHFFFAOYSA ZXOVAGUQXNXKHF 224.44103757760783 91.0549_50.5;92.0565_41.9;103.041_139.6;105.0706_999.0;106.0735_139.6;122.0967_118.2 6 44 5310 5310_CNP0050892 0.007691267902160823 0.7973738800518235 InChI=1S/C10H13NO/c1-7-5-4-6-10(8(7)2)11-9(3)12/h4-6H,1-3H3,(H,11,12) 1061.0;305.0;305.0;1784.0;653.0;753.0 2 91.0549:[c]1[c][c][c]c([C])[c]1;92.0565:[c]1[c][c][c]c([C])[c]1;103.041:[c]1[c][c]c(c([C])[c]1)[N];105.0706:[c]1[c][c][c]c([C])c1[C];106.0735:[c]1[c][c][c]c([C])c1[C];122.0967:c([C])([c])c([C])[c]N=[C][C] 163.099714036 CNP0173088 C10H13NO 91.0549:[C7H6]+H+;92.0565:[C7H6+H]+H+;103.041:[C7H6N-H]+;105.0706:[C8H9]+;106.0735:[C8H9]+H+;122.0967:[C8H9N+2H]+H+ UHFFFAOYSA SRSHEJADOPNDDF 224.44103757760783 91.0549_50.5;92.0565_41.9;103.041_139.6;105.0706_999.0;106.0735_139.6;122.0967_118.2 6 44 5310 5310_CNP0173088 0.007465638954668329 0.7973738800518235 InChI=1S/C10H13NO/c1-7-4-5-8(2)10(6-7)11-9(3)12/h4-6H,1-3H3,(H,11,12) 1061.0;305.0;305.0;1784.0;653.0;753.0 2 91.0549:[c]1[c][c][c][c]c1[C];92.0565:[c]1[c][c][c][c]c1[C];103.041:[c]1[c][c][c]c(c1[C])[N];105.0706:[c]1[c]c([C])[c][c]c1[C];106.0735:[c]1[c]c([C])[c][c]c1[C];122.0967:[c]([C])[c]c([c][C])N=[C][C] 163.099714036 CNP0227044 C10H13NO 91.0549:[C7H6]+H+;92.0565:[C7H6+H]+H+;103.041:[C7H6N-H]+;105.0706:[C8H9]+;106.0735:[C8H9]+H+;122.0967:[C8H9N+2H]+H+ UHFFFAOYSA CXLKSNKWHULUKA 224.44103757760783 91.0549_50.5;92.0565_41.9;103.041_139.6;105.0706_999.0;106.0735_139.6;122.0967_118.2 6 44 5310 5310_CNP0227044 0.007517722561714947 0.7941906591024038 InChI=1S/C10H13NO/c1-11(2)8-10(12)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 1629.0;1772.0;1048.0;1572.0;1148.0;1529.0;1248.0;348.0;448.0;1967.0;1191.0;1291.0 2 63.9988:[c]([c])[c][C]=O;79.022:[c]([c])c([c])[C]=O;80.0254:[c]([c])[c]C([C])=O;86.0611:[C]([C]N([C])[C])=O;88.0764:[C]([C]N([C])[C])=O;91.0549:[c]1[c][c][c]c([c]1)[C];92.0565:[c]1[c][c][c]c([c]1)[C];95.0498:[c]([c])c([c])C([C])=O;103.0541:[c]1[c][c][c]c([c]1)[C][C];105.0706:[c]1[c][c][c]c([c]1)[C][C];106.0735:[c]1[c][c][c]c([c]1)[C][C];122.0967:[c]([c])c([c])[C][C]N([C])[C] 163.099714036 CNP0183220 C10H13NO 63.9988:[C4H2O-2H]+;79.022:[C5H3O]+;80.0254:[C5H4O]+;86.0611:[C4H8NO]+;88.0764:[C4H8NO+H]+H+;91.0549:[C7H5+H]+H+;92.0565:[C7H5+2H]+H+;95.0498:[C6H5O+H]+H+;103.0541:[C8H7]+;105.0706:[C8H7+H]+H+;106.0735:[C8H7+2H]+H+;122.0967:[C8H11N]+H+ UHFFFAOYSA UMLWXYJZDNNBTD 223.54503956387796 63.9988_67.7;79.022_472.6;80.0254_51.6;86.0611_59.1;88.0764_225.6;91.0549_50.5;92.0565_41.9;95.0498_45.1;103.0541_90.2;105.0706_999.0;106.0735_139.6;122.0967_118.2 12 44 5310 5310_CNP0183220 0.007702038418121809 0.7835391956757191 InChI=1S/C10H13NO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,11,12) 1937.0;796.0;696.0;796.0;348.0;448.0;1784.0;696.0;796.0 2 86.0611:[C]([C])[C]C(=[N])[O];88.0764:[C]([C])[C]C(=[N])[O];91.0549:[c]1[c][c][c]c([c]1)[C];92.0565:[c]1[c][c][c]c([c]1)[C];95.0498:[C]([C])[C]([c][c])[C][O];103.0541:[c]1[c][c][c]c([c]1)[C][C];105.0706:[c]1[c][c][c]c([c]1)[C][C];106.0735:[c]1[c][c][c]c([c]1)[C][C];122.0967:[C]([C])[C](c([c][c])[c])[C]=[N] 163.099714036 CNP0341939 C10H13NO 86.0611:[C4H8NO]+;88.0764:[C4H8NO+H]+H+;91.0549:[C7H6]+H+;92.0565:[C7H6+H]+H+;95.0498:[C6H8O-H]+;103.0541:[C8H8-H]+;105.0706:[C8H8]+H+;106.0735:[C8H8+H]+H+;122.0967:[C8H9N+2H]+H+ UHFFFAOYSA UNFGQCCHVMMMRF 220.5469158944022 86.0611_59.1;88.0764_225.6;91.0549_50.5;92.0565_41.9;95.0498_45.1;103.0541_90.2;105.0706_999.0;106.0735_139.6;122.0967_118.2 9 44 5310 5310_CNP0341939 0.007819383480996724 0.7488192574608212 InChI=1S/C10H13NO/c1-7-6-8-4-2-3-5-11-9(8)10(7)12/h2,4,7,11H,3,5-6H2,1H3 653.0;1639.0;1496.0;1001.0;1001.0;1396.0;796.0;1813.0;1144.0;1406.0;796.0 2 79.022:[C]1[C][C]=[C]C1=O;80.0254:[C]1[C][C]=[C]C1=O;86.0611:[C]([C])C([C][N])=O;91.0549:[C]([C]=[C]C([C])=[C])[C];92.0565:[C]1[C]=[C][C]=[C][N][C]1;95.0498:[C]1([C])[C][C]=[C]C1=O;103.041:[C]1[C]=[C][C]=C([C])[N][C]1;103.0541:[C](=[C])C=1[C][C]([C])[C][C]1;105.0706:[C](=[C])C=1[C][C]([C])[C][C]1;106.0735:[C]1[C]=[C]C([C])=[C][N][C]1;122.0967:[C]1[C]=[C]C([C][C])=[C][N][C]1 163.099714036 CNP0002632 C10H13NO 79.022:[C5H3O]+;80.0254:[C5H3O]+H+;86.0611:[C4H5NO+2H]+H+;91.0549:[C7H8-H]+;92.0565:[C6H7N-H]+;95.0498:[C6H6O]+H+;103.041:[C7H7N-2H]+;103.0541:[C8H8-H]+;105.0706:[C8H8]+H+;106.0735:[C7H9N-H]+;122.0967:[C8H10N+H]+H+ UHFFFAOYSA ILPLRBRVDMHSCS 210.774111501718 79.022_472.6;80.0254_51.6;86.0611_59.1;91.0549_50.5;92.0565_41.9;95.0498_45.1;103.041_139.6;103.0541_90.2;105.0706_999.0;106.0735_139.6;122.0967_118.2 11 44 5310 5310_CNP0002632 0.006808358266393065 0.7432159556838095 InChI=1S/C10H13NO/c1-2-3-4-5-9-8-10(12)6-7-11-9/h2-5,8,11H,6-7H2,1H3 1101.0;1465.0;1496.0;1001.0;1001.0;1396.0;753.0;1017.0;696.0;753.0;653.0 2 63.9988:[C]([C])=[C][C]=O;79.022:[C](=[C])[C]=[C][C]=O;80.0254:[C](=[C])[C]=[C][C]=O;86.0611:[C]([C]C([C])=O)[N];91.0549:[C]([C])=[C][C]=[C][C]=[C];92.0565:[C]([C])=[C][C]=[C][C]=[C];95.0498:[C](=[C])[C]=[C]C([C])=O;103.0541:[C]([C])=[C][C]=[C][C]=[C][C];105.0706:[C]([C])=[C][C]=[C][C]=[C][C];106.0735:[C]([C])=[C][C]=[C]C(=[C])[N];122.0967:[C]([C])=[C][C]=[C]C(=[C])[N][C] 163.099714036 CNP0172098 C10H13NO 63.9988:[C4H2O-2H]+;79.022:[C5H3O]+;80.0254:[C5H3O]+H+;86.0611:[C4H6NO+H]+H+;91.0549:[C7H8-H]+;92.0565:[C7H8]+;95.0498:[C6H5O+H]+H+;103.0541:[C8H8-H]+;105.0706:[C8H8]+H+;106.0735:[C7H9N-H]+;122.0967:[C8H11N]+H+ UHFFFAOYSA JQRBQNKJVCLWIK 209.19692055509304 63.9988_67.7;79.022_472.6;80.0254_51.6;86.0611_59.1;91.0549_50.5;92.0565_41.9;95.0498_45.1;103.0541_90.2;105.0706_999.0;106.0735_139.6;122.0967_118.2 11 44 5310 5310_CNP0172098 0.006799321286055881 0.7072393943163399 InChI=1S/C10H13NO/c1-8-4-6-9(7-5-8)10(12)11(2)3/h4-7H,1-3H3 1629.0;1729.0;1048.0;1529.0;1148.0;1529.0;1248.0;1324.0;1967.0;348.0;348.0 2 63.9988:c([c])([c])[C]=O;79.022:[c]([c])c([c])[C]=O;80.0254:[c]([c])c([c])[C]=O;86.0611:C([c])(N([C])[C])=O;91.0549:[c]1[c]c([C])[c][c][c]1;92.0565:[c]1[c]c([C])[c][c][c]1;95.0498:[c]([c][c][C])[c][C]=O;103.0541:[c]1[c]c([C])[c][c]c1[C];105.0706:[c]1[c]c([C])[c][c]c1[C];106.0735:[c]1[c]c([C])[c][c]c1[C];122.0967:[c]([c][c][C])[c][C]N([C])[C] 163.099714036 CNP0202223 C10H13NO 63.9988:[C4H2O-2H]+;79.022:[C5H3O]+;80.0254:[C5H3O]+H+;86.0611:[C4H6NO+H]+H+;91.0549:[C7H7]+;92.0565:[C7H7]+H+;95.0498:[C6H5O+H]+H+;103.0541:[C8H7]+;105.0706:[C8H7+H]+H+;106.0735:[C8H7+2H]+H+;122.0967:[C8H11N]+H+ UHFFFAOYSA ULKWBVNMJZUEBD 199.07040780643797 63.9988_67.7;79.022_472.6;80.0254_51.6;86.0611_59.1;91.0549_50.5;92.0565_41.9;95.0498_45.1;103.0541_90.2;105.0706_999.0;106.0735_139.6;122.0967_118.2 11 44 5310 5310_CNP0202223 0.006980292755641146 0.7072393943163399 InChI=1S/C10H13NO/c1-8-5-4-6-9(7-8)10(12)11(2)3/h4-7H,1-3H3 1629.0;1729.0;1048.0;1529.0;1148.0;1529.0;1248.0;1324.0;1967.0;348.0;348.0 2 63.9988:[c]([c])[c][C]=O;79.022:[c]([c])c([c])[C]=O;80.0254:[c]([c])c([c])[C]=O;86.0611:C([c])(N([C])[C])=O;91.0549:[c]1[c][c][c][c]c1[C];92.0565:[c]1[c][c][c][c]c1[C];95.0498:c([C])([c])[c][c][C]=O;103.0541:[c]1[c][c]c([c]c1[C])[C];105.0706:[c]1[c][c]c([c]c1[C])[C];106.0735:[c]1[c][c]c([c]c1[C])[C];122.0967:c([C])([c])[c][c][C]N([C])[C] 163.099714036 CNP0208738 C10H13NO 63.9988:[C4H2O-2H]+;79.022:[C5H3O]+;80.0254:[C5H3O]+H+;86.0611:[C4H6NO+H]+H+;91.0549:[C7H7]+;92.0565:[C7H7]+H+;95.0498:[C6H5O+H]+H+;103.0541:[C8H7]+;105.0706:[C8H7+H]+H+;106.0735:[C8H7+2H]+H+;122.0967:[C8H11N]+H+ UHFFFAOYSA SWYVHBPXKKDGLL 199.07040780643797 63.9988_67.7;79.022_472.6;80.0254_51.6;86.0611_59.1;91.0549_50.5;92.0565_41.9;95.0498_45.1;103.0541_90.2;105.0706_999.0;106.0735_139.6;122.0967_118.2 11 44 5310 5310_CNP0208738 0.006887311639602964 0.6842596712110155 InChI=1S/C10H13NO/c1-8(2)10-5-3-9(4-6-10)7-11-12/h3-8,12H,1-2H3 570.0;796.0;696.0;796.0;1646.0;1061.0;1161.0 2 91.0549:[c]1[c]c([c][c][c]1)[C];92.0565:[c]1[c]c([c][c][c]1)[C];103.041:[c]1[c]c([c][c][c]1)[C]=[N];103.0541:[c]1[c][c][c][c]c1[C][C];105.0706:[c]1[c][c][c][c]c1[C][C];106.0735:[c]1[c][c][c][c]c1[C][C];122.0967:[c]([c][c][C]=[N])[c][C]([C])[C] 163.099714036 CNP0403827 C10H13NO 91.0549:[C7H5+H]+H+;92.0565:[C7H5+2H]+H+;103.041:[C7H4N]+H+;103.0541:[C8H8-H]+;105.0706:[C8H8]+H+;106.0735:[C8H8+H]+H+;122.0967:[C8H9N+2H]+H+ UHFFFAOYSA NVKXBDITZDURNJ 192.6021837699672 91.0549_50.5;92.0565_41.9;103.041_139.6;103.0541_90.2;105.0706_999.0;106.0735_139.6;122.0967_118.2 7 44 5310 5310_CNP0403827 0.018994642506536926 0.655605145848058 InChI=1S/C10H13NO/c1-11-6-5-8-3-2-4-10(12)9(8)7-11/h2-4,12H,5-7H2,1H3 1529.0;2120.0;1013.0;1672.0;1572.0;1213.0;1529.0;1629.0;1224.0;1256.0;1629.0 2 63.9988:[c]([c])c([c])[O];79.022:[c][c][c]c([c])[O];80.0254:[c][c][c]c([c])[O];86.0611:[c]([C][N][C])[c][O];91.0549:[c]1[c][c][c][c]c1[C];92.0565:[C]1[C]c([c])[c][C][N]1;95.0498:[c][c][c]c([c][C])[O];103.0541:[c]1[c][c][c][c]c1[C][C];105.0706:[c]1[c][c][c][c]c1[C][C];106.0735:[c]([c])c1[C][C][N][C][c]1;122.0967:[c]([c])c1[C][C]N([C])[C][c]1 163.099714036 CNP0327667 C10H13NO 63.9988:[C4H2O-2H]+;79.022:[C5H4O-H]+;80.0254:[C5H4O]+;86.0611:[C4H6NO+H]+H+;91.0549:[C7H4+2H]+H+;92.0565:[C6H7N-H]+;95.0498:[C6H6O]+H+;103.0541:[C8H6]+H+;105.0706:[C8H6+2H]+H+;106.0735:[C7H8N]+;122.0967:[C8H11N]+H+ UHFFFAOYSA SVLXGEARAXXBSX 184.53664316894063 63.9988_67.7;79.022_472.6;80.0254_51.6;86.0611_59.1;91.0549_50.5;92.0565_41.9;95.0498_45.1;103.0541_90.2;105.0706_999.0;106.0735_139.6;122.0967_118.2 11 44 5310 5310_CNP0327667 0.00673776187119105 0.6391187272024046 InChI=1S/C10H13NO/c1-12-10-3-2-9-7-11-5-4-8(9)6-10/h2-3,6,11H,4-5,7H2,1H3 1529.0;1013.0;1113.0;2120.0;1672.0;1834.0;1324.0;1324.0;1256.0;1834.0 2 79.022:[c]([c][c])[c]O[C];80.0254:[c][c]c([c])O[C];91.0549:[c]1[c][c]c([C])[c][c]1;92.0565:[C][C]c([c])c([c])[C];95.0498:[c]([c][c][C])[c]O[C];103.041:[c]1[c]c([C][N])[c][c][c]1;103.0541:[c]1[c]c([C])c([C])[c][c]1;105.0706:[c][c]c([C])c([C][C])[c];106.0735:[C]1[C]c([c])c([c])[C][N]1;122.0967:[c][c]c1[C][N][C][C]c1[c] 163.099714036 CNP0279810 C10H13NO 79.022:[C5H5O-2H]+;80.0254:[C5H5O-H]+;91.0549:[C7H4+2H]+H+;92.0565:[C7H8]+;95.0498:[C6H7O]+;103.041:[C7H4N]+H+;103.0541:[C8H5+H]+H+;105.0706:[C8H9]+;106.0735:[C7H9N-H]+;122.0967:[C8H10N+H]+H+ UHFFFAOYSA YYTAYINRPUJPNH 179.8961238349881 79.022_472.6;80.0254_51.6;91.0549_50.5;92.0565_41.9;95.0498_45.1;103.041_139.6;103.0541_90.2;105.0706_999.0;106.0735_139.6;122.0967_118.2 10 44 5310 5310_CNP0279810 0.006671257379522639 0.627366963337676 InChI=1S/C10H13NO/c1-2-7-3-4-8-10(7)9(12-10)5-6-11-8/h2-4,8-9,11H,5-6H2,1H3 1044.0;1473.0;1856.0;1506.0;1373.0;1473.0;1404.0;1044.0;1625.0;1625.0 2 79.022:[C]([C])=[C][C]1[C]O1;80.0254:[C][C][C]1[C]([C])O1;86.0611:[C]([C][C][O])[N][C];91.0549:[C]([C])=C([C])[C][C][C];92.0565:[C]([C])=C([C])[C][C][C];95.0498:[C]([C])=[C][C]1[C]([C])O1;103.0541:[C]([C])=C1[C]=[C][C][C]1[C];105.0706:[C]([C])=C1[C]=[C][C][C]1[C];106.0735:[C]([C])=C1[C]=[C][C][C]1[C];122.0967:[C]([C])=[C][C]=[C][C][N][C][C] 163.099714036 CNP0344644 C10H13NO 79.022:[C5H5O-2H]+;80.0254:[C5H6O-2H]+;86.0611:[C4H7NO]+H+;91.0549:[C7H7]+;92.0565:[C7H7]+H+;95.0498:[C6H7O]+;103.0541:[C8H8-H]+;105.0706:[C8H8]+H+;106.0735:[C8H8+H]+H+;122.0967:[C8H12N]+ UHFFFAOYSA XFDNFSFFQFVZGJ 176.58829278966303 79.022_472.6;80.0254_51.6;86.0611_59.1;91.0549_50.5;92.0565_41.9;95.0498_45.1;103.0541_90.2;105.0706_999.0;106.0735_139.6;122.0967_118.2 10 44 5310 5310_CNP0344644 0.0063335901204986935 0.6180176408731326 InChI=1S/C10H13NO/c1-8-5-6-10(12-8)9-4-2-3-7-11-9/h5-6H,2-4,7H2,1H3 1061.0;896.0;2339.0;2647.0;1309.0;448.0;2447.0;1455.0;1455.0;2447.0;2051.0 2 63.9988:[c]1[c][c]o[c]1;79.022:[c]1[c][c]oc1[C];80.0254:[c]1[c]c([C])o[c]1;91.0549:[c]([c][c][C])[c][C][C];92.0565:[c]([c])[c]C([C])=N[C];95.0498:[c]1[c]c([C])oc1[C];103.041:[c]([c][c][C])[c]C([C])=[N];103.0541:[C]([C])[C][c][c][c][c][C];105.0706:[C]([C])[C][c][c][c][c][C];106.0735:[C]1[C][C]C([c][c])=N[C]1;122.0967:[C]1[C][C]C([c][c][c])=N[C]1 163.099714036 CNP0002567 C10H13NO 63.9988:[C4H2O-2H]+;79.022:[C5H2O]+H+;80.0254:[C5H5O-H]+;91.0549:[C7H7]+;92.0565:[C6H6N]+;95.0498:[C6H5O+H]+H+;103.041:[C7H7N-2H]+;103.0541:[C8H9-2H]+;105.0706:[C8H9]+;106.0735:[C7H9N-H]+;122.0967:[C8H10N+H]+H+ UHFFFAOYSA WARIRIKWLUUAPJ 173.95668961443312 63.9988_67.7;79.022_472.6;80.0254_51.6;91.0549_50.5;92.0565_41.9;95.0498_45.1;103.041_139.6;103.0541_90.2;105.0706_999.0;106.0735_139.6;122.0967_118.2 11 44 5310 5310_CNP0002567 0.006457465272075549 0.5735450295647943 InChI=1S/C10H13NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-5,7,12H,2-3,6H2,1H3 2021.0;1044.0;1673.0;1573.0;2121.0;1244.0;1324.0;1572.0;1244.0 2 80.0254:c([c])([C][O])[c][C];91.0549:[C]1[C][C]([C])[c]c1[c];92.0565:[c]1[c]n[c][c]c1[C];95.0498:[C]([C])[c]c([c])[C][O];103.041:[C]([C])c1[c]n[c][c][c]1;103.0541:[C]1[C][C]([C])c([c])c1[c];105.0706:[C]1[C][C]([C])[c]c1[c][c];106.0735:[C]([C])c1[c]n[c][c][c]1;122.0967:[C]1[C][C]([C])c([c]n[c])[c]1 163.099714036 CNP0295340 C10H13NO 80.0254:[C5H6O-2H]+;91.0549:[C7H7]+;92.0565:[C6H3N+2H]+H+;95.0498:[C6H8O-H]+;103.041:[C7H5N]+;103.0541:[C8H8-H]+;105.0706:[C8H9]+;106.0735:[C7H5N+2H]+H+;122.0967:[C8H10N+H]+H+ UHFFFAOYSA MZLPWDDUDIIZIR 161.43874881459104 80.0254_51.6;91.0549_50.5;92.0565_41.9;95.0498_45.1;103.041_139.6;103.0541_90.2;105.0706_999.0;106.0735_139.6;122.0967_118.2 9 44 5310 5310_CNP0295340 0.006239549259373847 0.572726195260435 InChI=1S/C10H13NO/c1-2-11-10(12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12) 1837.0;1073.0;2037.0;1937.0;1584.0;348.0;448.0;1784.0;348.0;348.0 2 79.022:[c]([c])[c][C][C][O];80.0254:[c]([c])[c][C][C][O];86.0611:[C]([C])N=C([C])[O];88.0764:[C]([C])N=C([C])[O];91.0549:[c]1[c][c][c]c([c]1)[C];92.0565:[c]1[c][c][c]c([c]1)[C];95.0498:[c]([c])c([c])[C][C][O];103.0541:[c]1[c][c][c]c([c]1)[C][C];106.0735:[C]([C])N=[C][C][c][c][c];122.0967:[C]([C])N=[C][C]c([c][c])[c] 163.099714036 CNP0069475 C10H13NO 79.022:[C5H5O-2H]+;80.0254:[C5H5O-H]+;86.0611:[C4H8NO]+;88.0764:[C4H8NO+H]+H+;91.0549:[C7H7]+;92.0565:[C7H7]+H+;95.0498:[C6H6O]+H+;103.0541:[C8H5+H]+H+;106.0735:[C7H8N]+;122.0967:[C8H9N+2H]+H+ UHFFFAOYSA QDHFDXDMKYJPSC 161.2082671980342 79.022_472.6;80.0254_51.6;86.0611_59.1;88.0764_225.6;91.0549_50.5;92.0565_41.9;95.0498_45.1;103.0541_90.2;106.0735_139.6;122.0967_118.2 10 44 5310 5310_CNP0069475 0.006829698236683218 0.5289746155255153 InChI=1S/C10H13NO/c1-2-8-11-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12) 1937.0;665.0;1937.0;1837.0;1584.0;348.0;448.0;1784.0;1684.0 2 79.022:[c]([c])c([c])[C][O];80.0254:[c]([c])c([c])[C][O];86.0611:[C]([C])[C]N=[C][O];88.0764:[C]([C])[C]N=[C][O];92.0565:[C]([C])[C]N=[C][c][c];95.0498:[c]([c])c([c][c])[C][O];103.041:[c]1[c][c][c]c([c]1)[C]=[N];106.0735:[C]([C])[C]N=[C][c][c][c];122.0967:[C]([C])[C]N=[C]c([c][c])[c] 163.099714036 CNP0268362 C10H13NO 79.022:[C5H4O-H]+;80.0254:[C5H4O]+;86.0611:[C4H8NO]+;88.0764:[C4H8NO+H]+H+;92.0565:[C6H7N-H]+;95.0498:[C6H5O+H]+H+;103.041:[C7H4N]+H+;106.0735:[C7H8N]+;122.0967:[C8H9N+2H]+H+ UHFFFAOYSA DYZWXBMTHNHXML 148.89327896349783 79.022_472.6;80.0254_51.6;86.0611_59.1;88.0764_225.6;92.0565_41.9;95.0498_45.1;103.041_139.6;106.0735_139.6;122.0967_118.2 9 44 5310 5310_CNP0268362 0.00654341185796939 0.51686396072172 InChI=1S/C10H13NO/c1-8(2)11-9-6-4-3-5-7-10(9)12/h3-8H,1-2H3,(H,11,12) 1060.0;1148.0;1465.0;796.0;696.0;1148.0;1508.0;960.0;1148.0;1001.0 2 63.9988:[c]([c])[c]c=O;79.022:[c][c][c][c]c=O;80.0254:[c][c][c][c]c=O;86.0611:[C]([C])[N][c]c=O;91.0549:[c]1[c][c][c][c][c][c]1;92.0565:[c]([c][c][c])[c][c][N];95.0498:[c]([c][c][c]c=O)[c];103.041:[c]1[c][c][c][c]c([c]1)[N];106.0735:[c]1[c][c][c][c]c([c]1)[N];122.0967:[c]([c][c])[c][c][N][C]([C])[C] 163.099714036 CNP0242817 C10H13NO 63.9988:[C4H2O-2H]+;79.022:[C5H4O-H]+;80.0254:[C5H4O]+;86.0611:[C4H5NO+2H]+H+;91.0549:[C7H5+H]+H+;92.0565:[C6H6N]+;95.0498:[C6H5O+H]+H+;103.041:[C7H6N-H]+;106.0735:[C7H6N+H]+H+;122.0967:[C8H12N]+ UHFFFAOYSA FMWYXCHZBRHNKN 145.484428989968 63.9988_67.7;79.022_472.6;80.0254_51.6;86.0611_59.1;91.0549_50.5;92.0565_41.9;95.0498_45.1;103.041_139.6;106.0735_139.6;122.0967_118.2 10 44 5310 5310_CNP0242817 0.005993320186703446 0.5045335584801169 InChI=1S/C10H13NO/c1-10(2)6-3-8(10)7-5-12-11-9(7)4-6/h5-6,8H,3-4H2,1-2H3 2015.0;2246.0;1773.0;1573.0;1573.0;1767.0;2052.0;2052.0 2 91.0549:[C]1[C][C]c([c])[c][C]1;92.0565:[C]1[C][C]c([c])[c][C]1;95.0498:[c]([c]o)[C][C]([C])[C];103.041:[C]1[C][C]c([c])c([C]1)[n];103.0541:[C]12[C][C]([c][c][C]1)[C]2[C];105.0706:[C]12[C][C]([c][c][C]1)[C]2[C];106.0735:[C]12[C][C]([c][c][C]1)[C]2[C];122.0967:[C]12[C][C]([c]c([C]1)[n])[C]2[C] 163.099714036 CNP0311973 C10H13NO 91.0549:[C7H7]+;92.0565:[C7H7]+H+;95.0498:[C6H8O-H]+;103.041:[C7H7N-2H]+;103.0541:[C8H9-2H]+;105.0706:[C8H9]+;106.0735:[C8H9]+H+;122.0967:[C8H9N+2H]+H+ UHFFFAOYSA GRGXIBOBMHBUAQ 142.0137255444591 91.0549_50.5;92.0565_41.9;95.0498_45.1;103.041_139.6;103.0541_90.2;105.0706_999.0;106.0735_139.6;122.0967_118.2 8 44 5310 5310_CNP0311973 0.005894733818236254 0.5005750536505399 InChI=1S/C10H13NO/c12-10-3-1-8-5-6-11-7-9(8)2-4-10/h5-7,10,12H,1-4H2 1673.0;1784.0;1584.0;696.0;1785.0;1684.0;696.0 2 91.0549:[C]1[C][c][c][C][C][C]1;92.0565:[c]1[c]c([C])[c][c]n1;95.0498:[C]([C][c][c][c])[C][O];103.0541:[C]1[C]c([c])[c][C][C][C]1;105.0706:[C]1[C]c([c])[c][C][C][C]1;106.0735:[c]1[c]c([C])c([C])[c]n1;122.0967:[C]1[C][c]c([C][C][C]1)[c][n] 163.099714036 CNP0162663 C10H13NO 91.0549:[C7H8-H]+;92.0565:[C6H5N]+H+;95.0498:[C6H8O-H]+;103.0541:[C8H9-2H]+;105.0706:[C8H9]+;106.0735:[C7H7N]+H+;122.0967:[C8H9N+2H]+H+ UHFFFAOYSA LHMSSSMQTCBLSX 140.8995042820966 91.0549_50.5;92.0565_41.9;95.0498_45.1;103.0541_90.2;105.0706_999.0;106.0735_139.6;122.0967_118.2 7 44 5310 5310_CNP0162663 0.005986718595816085 0.4910426995394318 InChI=1S/C10H13NO/c1-7-6-9-4-3-5-11(9)10(7)8(2)12/h6H,3-5H2,1-2H3 1225.0;896.0;1673.0;1573.0;696.0;2121.0;448.0;1001.0 2 79.022:[c]([c])[c]C([C])=O;80.0254:[c]([c])[c]C([C])=O;86.0611:C([C])([c]n[C])=O;92.0565:c1([C])[c]c([C])n[c]1;95.0498:c([C])([c])[c]C([C])=O;103.041:[C]1[C][C]n2c1[c][c][c]2;106.0735:[C]1[C][C]n2c1[c][c][c]2;122.0967:[C]1[C][C]n2c1[c]c([C])[c]2 163.099714036 CNP0002563 C10H13NO 79.022:[C5H4O-H]+;80.0254:[C5H4O]+;86.0611:[C4H5NO+2H]+H+;92.0565:[C6H6N]+;95.0498:[C6H7O]+;103.041:[C7H7N-2H]+;106.0735:[C7H7N]+H+;122.0967:[C8H10N+H]+H+ UHFFFAOYSA FEOYYZKCVVLICI 138.21638222257386 79.022_472.6;80.0254_51.6;86.0611_59.1;92.0565_41.9;95.0498_45.1;103.041_139.6;106.0735_139.6;122.0967_118.2 8 44 5310 5310_CNP0002563 0.006090647798101398 0.4910426995394318 InChI=1S/C10H13NO/c1-7-6-10(8(2)12)11-5-3-4-9(7)11/h6H,3-5H2,1-2H3 1225.0;896.0;1673.0;1573.0;696.0;2121.0;448.0;1001.0 2 79.022:[c][c][c]C([C])=O;80.0254:[c][c][c]C([C])=O;86.0611:C([C])([c]n[C])=O;92.0565:c1([C])[c][c]nc1[C];95.0498:[c]([C])[c][c]C([C])=O;103.041:[C]1[C][C]n2c1[c][c][c]2;106.0735:[C]1[C][C]n2c1[c][c][c]2;122.0967:[C]1[C][C]n2c1c([C])[c][c]2 163.099714036 CNP0339520 C10H13NO 79.022:[C5H4O-H]+;80.0254:[C5H4O]+;86.0611:[C4H5NO+2H]+H+;92.0565:[C6H6N]+;95.0498:[C6H7O]+;103.041:[C7H7N-2H]+;106.0735:[C7H7N]+H+;122.0967:[C8H10N+H]+H+ UHFFFAOYSA GEURXEPGCAPDNA 138.21638222257386 79.022_472.6;80.0254_51.6;86.0611_59.1;92.0565_41.9;95.0498_45.1;103.041_139.6;106.0735_139.6;122.0967_118.2 8 44 5310 5310_CNP0339520 0.006095865789552209 0.4680569916597211 InChI=1S/C10H13NO/c1-7-6-9(8(2)12)10-4-3-5-11(7)10/h6H,3-5H2,1-2H3 1225.0;896.0;1673.0;1573.0;696.0;448.0;1001.0 2 79.022:[c][c][c]C([C])=O;80.0254:[c][c][c]C([C])=O;92.0565:c1([C])[c][c]c([C])n1;95.0498:[c]([C])[c][c]C([C])=O;103.041:[C]1[C][C]n2[c][c][c]c12;106.0735:[C]1[C][C]n2[c][c][c]c12;122.0967:[C]1[C][C]n2c([C])[c][c]c12 163.099714036 CNP0022457 C10H13NO 79.022:[C5H4O-H]+;80.0254:[C5H4O]+;92.0565:[C6H6N]+;95.0498:[C6H7O]+;103.041:[C7H7N-2H]+;106.0735:[C7H7N]+H+;122.0967:[C8H10N+H]+H+ UHFFFAOYSA DJAGDEJXGVMMGJ 131.74647362004632 79.022_472.6;80.0254_51.6;92.0565_41.9;95.0498_45.1;103.041_139.6;106.0735_139.6;122.0967_118.2 7 44 5310 5310_CNP0022457 0.005950037482955018 0.4617402224402169 InChI=1S/C10H13NO/c1-2-10(12)9-6-5-8-4-3-7-11(8)9/h5-6H,2-4,7H2,1H3 1225.0;1596.0;1773.0;1673.0;1573.0;348.0;2342.0;1596.0;1001.0 2 63.9988:[c]([c])[c][C]=O;79.022:[c]([c])[c]C([C])=O;80.0254:[c]([c])[c]C([C])=O;86.0611:[C]([C])C([c][n])=O;92.0565:[C]([C])c1[c][c][c]n1;95.0498:[C]([C])C([c][c][c])=O;103.041:[C]([C])[C]c1[c][c][c]n1;106.0735:[C]1[C][C]n2c1[c][c][c]2;122.0967:[C]([C])[C]c1[c][c]c([C])n1 163.099714036 CNP0002564 C10H13NO 63.9988:[C4H2O-2H]+;79.022:[C5H4O-H]+;80.0254:[C5H4O]+;86.0611:[C4H5NO+2H]+H+;92.0565:[C6H6N]+;95.0498:[C6H7O]+;103.041:[C7H7N-2H]+;106.0735:[C7H8N]+;122.0967:[C8H9N+2H]+H+ UHFFFAOYSA WOCOJSXECLIQIX 129.96845922399953 63.9988_67.7;79.022_472.6;80.0254_51.6;86.0611_59.1;92.0565_41.9;95.0498_45.1;103.041_139.6;106.0735_139.6;122.0967_118.2 9 44 5310 5310_CNP0002564 0.005943694558874057 0.3962296580165115 InChI=1S/C10H13NO/c1-7-8(2)11-5-3-4-10(11)9(7)6-12/h6H,3-5H2,1-2H3 1225.0;1596.0;1673.0;1573.0;1001.0;896.0;1001.0 2 79.022:[c]([C])[c][c][C]=O;80.0254:[c]([C])[c][c][C]=O;92.0565:c1([C])c([C])n[c][c]1;95.0498:c([C])([c][C])[c][C]=O;103.041:c1([C])c([C])n[c]c1[C];106.0735:c1([C])c([C])nc([C])[c]1;122.0967:[C]1[C][C]n2c([C])[c][c]c12 163.099714036 CNP0002562 C10H13NO 79.022:[C5H4O-H]+;80.0254:[C5H4O]+;92.0565:[C6H6N]+;95.0498:[C6H7O]+;103.041:[C7H7N-2H]+;106.0735:[C7H8N]+;122.0967:[C8H9N+2H]+H+ UHFFFAOYSA MBJGXSSIUJRGNO 111.52885464277654 79.022_472.6;80.0254_51.6;92.0565_41.9;95.0498_45.1;103.041_139.6;106.0735_139.6;122.0967_118.2 7 44 5310 5310_CNP0002562 0.005695895482028553 0.3830595312765604 InChI=1S/C10H13NO/c1-6-5-7(2)9(4)10(11-12)8(6)3/h5H,1-4H3 1629.0;1529.0;1931.0;1729.0;1629.0 2 91.0549:[c]([C])c([C])[c][c][C];92.0565:[c]([C])c([C])[c][c][C];105.0706:c([C])([c])c([C])[c][c][C];106.0735:c([C])([c])c([C])[c][c][C];122.0967:c([C])([c])c([C])c([c][C])[N] 163.099714036 CNP0060003 C10H13NO 91.0549:[C7H9-2H]+;92.0565:[C7H9-H]+;105.0706:[C8H10-H]+;106.0735:[C8H10]+;122.0967:[C8H10N+H]+H+ UHFFFAOYSA UDOPFAXNNPAWQS 107.82178950747124 91.0549_50.5;92.0565_41.9;105.0706_999.0;106.0735_139.6;122.0967_118.2 5 44 5310 5310_CNP0060003 0.005767044142530003 0.3766183764672468 InChI=1S/C10H13NO/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5H,6-9H2 653.0;305.0;405.0;1944.0;610.0 2 86.0611:[C]1[C][N][C][C]O1;88.0764:[C]1[C][N][C][C]O1;92.0565:[c]1[c][c][c]c([c]1)[N];106.0735:[c]1[c][c][c]c([c]1)[N][C];122.0967:[c]([c])c([c])N([C][C])[C][C] 163.099714036 CNP0109019 C10H13NO 86.0611:[C4H8NO]+;88.0764:[C4H8NO+H]+H+;92.0565:[C6H5N]+H+;106.0735:[C7H7N]+H+;122.0967:[C8H11N]+H+ UHFFFAOYSA FHQRDEDZJIFJAL 106.00876364248252 86.0611_59.1;88.0764_225.6;92.0565_41.9;106.0735_139.6;122.0967_118.2 5 44 5310 5310_CNP0109019 0.0054325234038555366 0.3542905060062875 InChI=1S/C10H13NO/c1-3-6-12-10-7-8(2)4-5-9(10)11/h3-5,7H,1,6,11H2,2H3 1572.0;1629.0;1529.0;360.0;1772.0;665.0;708.0 2 79.022:[C](=[C])[C]O[c][c];80.0254:[C](=[C])[C]O[c][c];86.0611:c([c])([c][N])O[C];91.0549:[c]1[c]c([C])[c][c][c]1;92.0565:[c]1[c][c][c][c]c1[N];95.0498:[C](=[C])[C]O[c][c][c];106.0735:[c]1[c]c([C])[c][c]c1[N] 163.099714036 CNP0059333 C10H13NO 79.022:[C5H4O-H]+;80.0254:[C5H4O]+;86.0611:[C4H5NO+2H]+H+;91.0549:[C7H6]+H+;92.0565:[C6H5N]+H+;95.0498:[C6H6O]+H+;106.0735:[C7H8N]+ UHFFFAOYSA KSTXWJYSBMEJCE 99.72402001276843 79.022_472.6;80.0254_51.6;86.0611_59.1;91.0549_50.5;92.0565_41.9;95.0498_45.1;106.0735_139.6 7 44 5310 5310_CNP0059333 0.005494201061147873 0.3513807511358504 InChI=1S/C10H13NO/c1-7-4-10-9(11-5-7)3-8(2)6-12-10/h4-5,8H,3,6H2,1-2H3 1325.0;1773.0;1673.0;708.0;1572.0;2145.0;708.0 2 79.022:[C]1[C][c][c]O[C]1;80.0254:[C]1[C][c][c]O[C]1;91.0549:[C]([C])([C][c][c][c])[C];92.0565:c1([C])[c][c][c]n[c]1;95.0498:[C]1([C])[C][c][c]O[C]1;106.0735:c1([C])[c][c]c([C])n[c]1;122.0967:c([C])([c])[c]n[c][C][C][C] 163.099714036 CNP0407931 C10H13NO 79.022:[C5H5O-2H]+;80.0254:[C5H5O-H]+;91.0549:[C7H9-2H]+;92.0565:[C6H5N]+H+;95.0498:[C6H8O-H]+;106.0735:[C7H7N]+H+;122.0967:[C8H11N]+H+ UHFFFAOYSA HHCVPSKKCVGGKQ 98.9049959406795 79.022_472.6;80.0254_51.6;91.0549_50.5;92.0565_41.9;95.0498_45.1;106.0735_139.6;122.0967_118.2 7 44 5310 5310_CNP0407931 0.005380061253495095 1.0 InChI=1S/C8H14N2O2/c9-7(11)6-10-5-3-1-2-4-8(10)12/h1-6H2,(H2,9,11) 1058.0;1113.0;710.0;405.0;348.0 2 86.0971:[C]([C][C][C][N])[C];95.0495:[C]([C])[C][N][C][C]=[N];97.0665:[C]([C][C][C])[C][C]=O;114.092:[C]1[C][C][C][N]C([C]1)=O;126.0915:[C]1[C][C][C]N([C])C([C]1)=O 170.105527688 CNP0389880 C8H14N2O2 86.0971:[C5H10N+H]+H+;95.0495:[C5H8N2-H]+;97.0665:[C6H10O-H]+;114.092:[C6H10NO+H]+H+;126.0915:[C7H12NO]+ UHFFFAOYSA GINVVVBYRCSQIJ 319.58121255639713 86.0971_788.7;95.0495_178.8;97.0665_578.4;114.092_999.0;126.0915_489.0 5 11 63236 63236_CNP0389880 1.0 0.720468094035991 InChI=1S/C8H14N2O2/c1-5(2)3-6-8(12)9-4-7(11)10-6/h5-6H,3-4H2,1-2H3,(H,9,12)(H,10,11) 1061.0;1201.0;610.0;753.0 2 86.0971:[C]([C])([C])[C][C][N];96.9968:C([C]N=[C][O])(=[N])[O];114.092:[C]([C])([C])[C][C]C(=[N])[O];126.0915:[C]([C])([C])[C][C]C(=N[C])[O] 170.105527688 CNP0337539 C8H14N2O2 86.0971:[C5H10N+H]+H+;96.9968:[C3H3N2O2-2H]+;114.092:[C6H11NO]+H+;126.0915:[C7H13NO-H]+ UHFFFAOYSA VQFHWKRNHGHZTK 230.24806710021835 86.0971_788.7;96.9968_347.0;114.092_999.0;126.0915_489.0 4 11 63236 63236_CNP0337539 0.043290082033872135 0.689304127856936 InChI=1S/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11) 1278.0;1201.0;1478.0;1101.0;753.0 2 95.0495:[C]([C])([C])[C]([C]=[N])[N];96.9968:C([C]N=[C][O])(=[N])[O];97.0665:[C]([C])([C])[C]([C]=[N])[N];114.092:[C]([C])[C]C(=N[C][C])[O];126.0915:[C]([C])([C])[C]C(=N[C][C])[O] 170.105527688 CNP0328642 C8H14N2O2 95.0495:[C5H6N2]+H+;96.9968:[C3H3N2O2-2H]+;97.0665:[C5H6N2+2H]+H+;114.092:[C6H10NO+H]+H+;126.0915:[C7H13NO-H]+ UHFFFAOYSA ORLDMMKUTCCBSM 220.2886490006494 95.0495_178.8;96.9968_347.0;97.0665_578.4;114.092_999.0;126.0915_489.0 5 11 63236 63236_CNP0328642 0.042436933472403064 1.0 InChI=1S/C8H14N2O2/c9-7(11)6-10-5-3-1-2-4-8(10)12/h1-6H2,(H2,9,11) 1058.0;1113.0;710.0;405.0;348.0 2 86.0971:[C]([C][C][C][N])[C];95.0495:[C]([C])[C][N][C][C]=[N];97.0665:[C]([C][C][C])[C][C]=O;114.092:[C]1[C][C][C][N]C([C]1)=O;126.0915:[C]1[C][C][C]N([C])C([C]1)=O 170.105527688 CNP0389880 C8H14N2O2 86.0971:[C5H10N+H]+H+;95.0495:[C5H8N2-H]+;97.0665:[C6H10O-H]+;114.092:[C6H10NO+H]+H+;126.0915:[C7H12NO]+ UHFFFAOYSA GINVVVBYRCSQIJ 319.57982981822187 86.0971_788.7;95.0495_178.8;97.0665_578.4;114.092_999.0;126.0915_489.0 5 11 64437 64437_CNP0389880 1.0 0.720468094035991 InChI=1S/C8H14N2O2/c1-5(2)3-6-8(12)9-4-7(11)10-6/h5-6H,3-4H2,1-2H3,(H,9,12)(H,10,11) 1061.0;1201.0;610.0;753.0 2 86.0971:[C]([C])([C])[C][C][N];96.9968:C([C]N=[C][O])(=[N])[O];114.092:[C]([C])([C])[C][C]C(=[N])[O];126.0915:[C]([C])([C])[C][C]C(=N[C])[O] 170.105527688 CNP0337539 C8H14N2O2 86.0971:[C5H10N+H]+H+;96.9968:[C3H3N2O2-2H]+;114.092:[C6H11NO]+H+;126.0915:[C7H13NO-H]+ UHFFFAOYSA VQFHWKRNHGHZTK 230.24707088148068 86.0971_788.7;96.9968_347.0;114.092_999.0;126.0915_489.0 4 11 64437 64437_CNP0337539 0.043290082033872135 0.6893041278569361 InChI=1S/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11) 1278.0;1201.0;1478.0;1101.0;753.0 2 95.0495:[C]([C])([C])[C]([C]=[N])[N];96.9968:C([C]N=[C][O])(=[N])[O];97.0665:[C]([C])([C])[C]([C]=[N])[N];114.092:[C]([C])[C]C(=N[C][C])[O];126.0915:[C]([C])([C])[C]C(=N[C][C])[O] 170.105527688 CNP0328642 C8H14N2O2 95.0495:[C5H6N2]+H+;96.9968:[C3H3N2O2-2H]+;97.0665:[C5H6N2+2H]+H+;114.092:[C6H10NO+H]+H+;126.0915:[C7H13NO-H]+ UHFFFAOYSA ORLDMMKUTCCBSM 220.2876958735175 95.0495_178.8;96.9968_347.0;97.0665_578.4;114.092_999.0;126.0915_489.0 5 11 64437 64437_CNP0328642 0.042436933472403064 1.0 InChI=1S/C10H11NO/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-7H,1H3,(H2,11,12) 1161.0;360.0;1324.0;713.0;1937.0;348.0;896.0;2037.0;1324.0;960.0;348.0;348.0;696.0;612.0;712.0;1784.0;448.0;348.0;348.0;448.0;1784.0;1173.0;808.0 2 65.0395:[c][c][c][c][C];79.0216:[C](=[C][c][c])[C][O];79.0549:[c]1[c][c][c][c][c]1;83.048:[C](=[C][c][c])[C][O];84.0447:[C](=[C][c])C(=[N])[O];89.0388:[c]1[c][c][c]c([c]1)[C];91.0541:[c]1[c][c]c([C])[c][c]1;92.0578:[c]1[c][c]c([C])[c][c]1;103.0542:[c]1[c][c][c]c([c]1)[C]=[C];105.0706:[c]1[c][c]c([C])c([c]1)[C];106.0728:[c]1[c][c]c([C])c([c]1)[C];107.0722:[C](=[C][c]c([C])[c])[C]=[N];116.0585:[c]1[c][c]c([C])c([c]1)[C]=[C];117.0696:[c]1[c][c]c([C])c([c]1)[C]=[C];118.0727:[c]1[c][c]c([C])c([c]1)[C]=[C];119.0865:[c]1[c][c]c([C])c([c]1)[C]=[C];120.0805:[c]([c])c([C]=[C][C]=[N])[c][C];126.0458:[c]1[c][c]c([C])c([c]1)[C]=[C][C];127.0529:[c]1[c][c][c]c([c]1)[C]=[C][C]=[N];129.045:[c]1[c][c][c]c([c]1)[C]=[C][C][O];144.0805:[c]1[c][c]c([C])c([c]1)[C]=[C][C]=[N];145.0649:[c]1[c][c]c([C])c([c]1)[C]=[C][C][O];146.0682:[c]1[c][c][c]c([c]1)[C]=[C]C(=[N])[O] 161.084063972 CNP0278078 C10H11NO 65.0395:[C5H6-H]+;79.0216:[C5H4O-H]+;79.0549:[C6H4+2H]+H+;83.048:[C5H4O+2H]+H+;84.0447:[C4H4NO+H]+H+;89.0388:[C7H5]+;91.0541:[C7H7]+;92.0578:[C7H7]+H+;103.0542:[C8H6]+H+;105.0706:[C8H8]+H+;106.0728:[C8H8+H]+H+;107.0722:[C7H6N+2H]+H+;116.0585:[C9H9-H]+;117.0696:[C9H9]+;118.0727:[C9H9]+H+;119.0865:[C9H9+H]+H+;120.0805:[C8H7N+2H]+H+;126.0458:[C10H8-2H]+;127.0529:[C9H6N-H]+;129.045:[C9H7O-2H]+;144.0805:[C10H9N]+H+;145.0649:[C10H10O-H]+;146.0682:[C9H8NO]+ UHFFFAOYSA GLJWZMYXVRYLPB 681.9477481341395 65.0395_29.2;79.0216_39.2;79.0549_29.2;83.048_31.5;84.0447_115.3;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;116.0585_61.5;117.0696_999.0;118.0727_99.9;119.0865_43.8;120.0805_33.8;126.0458_49.2;127.0529_76.8;129.045_33.8;144.0805_58.4;145.0649_453.4;146.0682_30.0 23 42 32 32_CNP0278078 0.9862479022135044 0.967183342398364 InChI=1S/C10H11NO/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H2,11,12) 1172.0;360.0;1224.0;713.0;2037.0;448.0;613.0;1937.0;348.0;712.0;612.0;712.0;348.0;448.0;1672.0;1784.0;448.0;348.0;348.0;448.0;1784.0;1173.0;1073.0 2 56.0491:[C]([C])[C]=[N];65.0395:[c]([c][c][c])[c];79.0216:[C](=[C][C][C][O])[c];79.0549:[c]1[c][c][c][c][c]1;83.048:[C](=[C][C][C][O])[c];84.0447:[C]=[C][C]C(=[N])[O];89.0388:[c]1[c][c][c]c([c]1)[C];91.0541:[c]1[c][c][c]c([c]1)[C];92.0578:[c]1[c][c][c]c([c]1)[C];103.0542:[c]1[c][c][c]c([c]1)[C]=[C];105.0706:[c]1[c][c][c]c([c]1)[C]=[C];106.0728:[c]([c])c([c][c])[C]=[C][C];107.0722:[c]([c])[c][C]=[C][C][C]=[N];116.0585:[c]1[c][c][c]c([c]1)[C]=[C][C];117.0696:[c]1[c][c][c]c([c]1)[C]=[C][C];118.0727:[c]1[c][c][c]c([c]1)[C]=[C][C];119.0865:[c]1[c][c][c]c([c]1)[C]=[C][C];120.0805:[c]([c])c([c])[C]=[C][C][C]=[N];126.0458:[c]1[c][c][c]c([c]1)[C]=[C][C][C];127.0529:[c]1[c][c][c]c([c]1)[C]=[C][C][C];144.0805:[c]1[c][c][c]c([c]1)[C]=[C][C][C]=[N];145.0649:[c]1[c][c][c]c([c]1)[C]=[C][C][C][O];146.0682:[c]1[c][c][c]c([c]1)[C]=[C][C][C][O] 161.084063972 CNP0073923 C10H11NO 56.0491:[C3H3N+2H]+H+;65.0395:[C5H5]+;79.0216:[C5H5O-2H]+;79.0549:[C6H5+H]+H+;83.048:[C5H5O+H]+H+;84.0447:[C4H6NO]+;89.0388:[C7H6-H]+;91.0541:[C7H6]+H+;92.0578:[C7H6+H]+H+;103.0542:[C8H7]+;105.0706:[C8H7+H]+H+;106.0728:[C8H8+H]+H+;107.0722:[C7H6N+2H]+H+;116.0585:[C9H9-H]+;117.0696:[C9H9]+;118.0727:[C9H9]+H+;119.0865:[C9H9+H]+H+;120.0805:[C8H7N+2H]+H+;126.0458:[C10H8-2H]+;127.0529:[C10H8-H]+;144.0805:[C10H9N]+H+;145.0649:[C10H10O-H]+;146.0682:[C10H10O]+ UHFFFAOYSA MLLQDAULRWHYJT 659.5685023814148 56.0491_50.7;65.0395_29.2;79.0216_39.2;79.0549_29.2;83.048_31.5;84.0447_115.3;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;116.0585_61.5;117.0696_999.0;118.0727_99.9;119.0865_43.8;120.0805_33.8;126.0458_49.2;127.0529_76.8;144.0805_58.4;145.0649_453.4;146.0682_30.0 23 42 32 32_CNP0073923 0.9709010542933628 0.889851227865314 InChI=1S/C10H11NO/c11-9(12)10(6-7-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,12) 360.0;1224.0;713.0;2037.0;448.0;613.0;1937.0;348.0;1044.0;1144.0;1244.0;1044.0;1144.0;1244.0;1784.0;448.0;348.0;348.0;448.0;1784.0;1173.0;1073.0 2 65.0395:[c]([c][c][c])[c];79.0216:[C]1[C]C1([c])[C][O];79.0549:[c]1[c][c][c][c][c]1;83.048:[C]1[C]C1([c])[C][O];84.0447:[C]1[C][C]1C(=[N])[O];89.0388:[c]1[c][c][c]c([c]1)[C];91.0541:[c]1[c][c][c]c([c]1)[C];92.0578:[c]1[c][c][c]c([c]1)[C];103.0542:[c]1[c][c][c]c([c]1)[C][C];105.0706:[c]1[c][c][c]c([c]1)[C][C];106.0728:[c]1[c][c][c]c([c]1)[C][C];107.0722:[c]([c])[c]C1([C][C]1)[C]=[N];116.0585:[c]1[c][c][c]c([c]1)[C]2[C][C]2;117.0696:[c]1[c][c][c]c([c]1)[C]2[C][C]2;118.0727:[c]1[c][c][c]c([c]1)[C]2[C][C]2;119.0865:[c]1[c][c][c]c([c]1)[C]2[C][C]2;120.0805:[c]([c])c([c])C1([C][C]1)[C]=[N];126.0458:[c]1[c][c][c]c([c]1)C2([C][C]2)[C];127.0529:[c]1[c][c][c]c([c]1)C2([C][C]2)[C];144.0805:[c]1[c][c][c]c([c]1)C2([C][C]2)[C]=[N];145.0649:[c]1[c][c][c]c([c]1)C2([C][C]2)[C][O];146.0682:[c]1[c][c][c]c([c]1)C2([C][C]2)[C][O] 161.084063972 CNP0050931 C10H11NO 65.0395:[C5H5]+;79.0216:[C5H5O-2H]+;79.0549:[C6H5+H]+H+;83.048:[C5H5O+H]+H+;84.0447:[C4H6NO]+;89.0388:[C7H5]+;91.0541:[C7H5+H]+H+;92.0578:[C7H5+2H]+H+;103.0542:[C8H7]+;105.0706:[C8H7+H]+H+;106.0728:[C8H7+2H]+H+;107.0722:[C7H6N+2H]+H+;116.0585:[C9H9-H]+;117.0696:[C9H9]+;118.0727:[C9H9]+H+;119.0865:[C9H9+H]+H+;120.0805:[C8H7N+2H]+H+;126.0458:[C10H8-2H]+;127.0529:[C10H8-H]+;144.0805:[C10H9N]+H+;145.0649:[C10H10O-H]+;146.0682:[C10H10O]+ UHFFFAOYSA GCBXAQLZTBLSGE 606.8320410171499 65.0395_29.2;79.0216_39.2;79.0549_29.2;83.048_31.5;84.0447_115.3;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;116.0585_61.5;117.0696_999.0;118.0727_99.9;119.0865_43.8;120.0805_33.8;126.0458_49.2;127.0529_76.8;144.0805_58.4;145.0649_453.4;146.0682_30.0 22 42 32 32_CNP0050931 0.956280043162632 0.8530822191952464 InChI=1S/C10H11NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-7H,11H2,1H3 653.0;1772.0;843.0;1224.0;305.0;1529.0;348.0;448.0;348.0;960.0;1060.0;1160.0;753.0;1572.0;1672.0;1455.0;1355.0;1355.0;348.0;1555.0;448.0;1248.0 2 56.0491:[C](=[C][N])[c];65.0395:[c]([c][c][c])[c];79.0216:C([C])(C(=[C])[c])=O;79.0549:[c]1[c][c][c][c][c]1;84.0447:C([C])([C]=[C][N])=O;89.0388:[c]1[c][c][c]c([c]1)[C];91.0541:[c]1[c][c][c]c([c]1)[C];92.0578:[c]1[c][c][c]c([c]1)[C];103.0542:[c]1[c][c][c]c([c]1)[C]=[C];106.0728:[c]([c])c([c][c])[C]=[C][N];107.0722:[c]([c])c([c][c])[C]=[C][N];115.0548:[c]1[c][c][c]c([c]1)[C][C][C];116.0585:[c]1[c][c][c]c([c]1)[C][C][C];117.0696:[c]1[c][c][c]c([c]1)[C][C][C];118.0727:[c]1[c][c][c]c([c]1)[C]=[C][N];119.0865:[c]1[c][c][c]c([c]1)[C][C][C];120.0805:[c]1[c][c][c]c([c]1)[C]=[C][N];127.0529:[c]1[c][c][c]c([c]1)C(=[C])[C][C];129.045:[c]1[c][c][c]c([c]1)C(=[C])[C]=O;144.0805:[c]1[c][c][c]c([c]1)C(=[C][N])[C][C];145.0649:[c]1[c][c][c]c([c]1)C(=[C])C([C])=O;146.0682:[c]1[c][c][c]c([c]1)C(=[C][N])[C]=O 161.084063972 CNP0043428 C10H11NO 56.0491:[C3H3N+2H]+H+;65.0395:[C5H5]+;79.0216:[C5H3O]+;79.0549:[C6H5+H]+H+;84.0447:[C4H6NO]+;89.0388:[C7H5]+;91.0541:[C7H5+H]+H+;92.0578:[C7H5+2H]+H+;103.0542:[C8H5+H]+H+;106.0728:[C7H7N]+H+;107.0722:[C7H7N+H]+H+;115.0548:[C9H8-H]+;116.0585:[C9H8]+;117.0696:[C9H8]+H+;118.0727:[C8H8N]+;119.0865:[C9H8+2H]+H+;120.0805:[C8H8N+H]+H+;127.0529:[C10H9-2H]+;129.045:[C9H5O]+;144.0805:[C10H11N-H]+;145.0649:[C10H8O]+H+;146.0682:[C9H8NO]+ UHFFFAOYSA UWGVQLZLQJDOGL 581.7574983534727 56.0491_50.7;65.0395_29.2;79.0216_39.2;79.0549_29.2;84.0447_115.3;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;106.0728_27.7;107.0722_25.4;115.0548_484.1;116.0585_61.5;117.0696_999.0;118.0727_99.9;119.0865_43.8;120.0805_33.8;127.0529_76.8;129.045_33.8;144.0805_58.4;145.0649_453.4;146.0682_30.0 22 42 32 32_CNP0043428 0.949136877989773 0.7921283666534246 InChI=1S/C10H11NO/c1-8(7-11)10(12)9-5-3-2-4-6-9/h2-7H,11H2,1H3 653.0;348.0;843.0;1224.0;305.0;1529.0;348.0;448.0;348.0;1091.0;1191.0;1291.0;1967.0;1967.0;1455.0;1355.0;1355.0;1455.0;1555.0;1967.0;1248.0 2 56.0491:[C]([C])=[C][N];65.0395:[c]([c][c][c])[c];79.0216:C([C])(=[C])C([c])=O;79.0549:[c]1[c][c][c][c][c]1;84.0447:C([C])(=[C][N])[C]=O;89.0388:[c]1[c][c][c]c([c]1)[C];91.0541:[c]1[c][c][c]c([c]1)[C];92.0578:[c]1[c][c][c]c([c]1)[C];106.0728:[c]([c])[c][C]C([C])=[C][N];107.0722:[c]([c])[c][C]C([C])=[C][N];115.0548:[c]1[c][c][c]c([c]1)[C][C][C];116.0585:[c]1[c][c][c]c([c]1)[C][C][C];117.0696:[c]1[c][c][c]c([c]1)[C][C][C];118.0727:[c]1[c][c][c]c([c]1)[C][C][C];119.0865:[c]1[c][c][c]c([c]1)[C][C][C];120.0805:[c]([c])c([c])[C]C([C])=[C][N];127.0529:[c]1[c][c][c]c([c]1)[C]C([C])=[C];129.045:[c]1[c][c][c]c([c]1)C([C]=[C])=O;144.0805:[c]1[c][c][c]c([c]1)[C]C([C])=[C][N];145.0649:[c]1[c][c][c]c([c]1)C(C([C])=[C])=O;146.0682:[c]1[c][c][c]c([c]1)C([C]=[C][N])=O 161.084063972 CNP0136929 C10H11NO 56.0491:[C3H6N]+;65.0395:[C5H5]+;79.0216:[C5H3O]+;79.0549:[C6H5+H]+H+;84.0447:[C4H6NO]+;89.0388:[C7H5]+;91.0541:[C7H5+H]+H+;92.0578:[C7H5+2H]+H+;106.0728:[C7H8N]+;107.0722:[C7H8N]+H+;115.0548:[C9H8-H]+;116.0585:[C9H8]+;117.0696:[C9H8]+H+;118.0727:[C9H8+H]+H+;119.0865:[C9H8+2H]+H+;120.0805:[C8H9N]+H+;127.0529:[C10H9-2H]+;129.045:[C9H5O]+;144.0805:[C10H11N-H]+;145.0649:[C10H8O]+H+;146.0682:[C9H8NO]+ UHFFFAOYSA HAURJWPDVLXASC 540.1901558724769 56.0491_50.7;65.0395_29.2;79.0216_39.2;79.0549_29.2;84.0447_115.3;89.0388_59.9;91.0541_999.0;92.0578_63.8;106.0728_27.7;107.0722_25.4;115.0548_484.1;116.0585_61.5;117.0696_999.0;118.0727_99.9;119.0865_43.8;120.0805_33.8;127.0529_76.8;129.045_33.8;144.0805_58.4;145.0649_453.4;146.0682_30.0 21 42 32 32_CNP0136929 1.0 0.787958659430973 InChI=1S/C10H11NO/c1-2-7-3-4-8-10(7)9(12)5-6-11-8/h2-4,11H,5-6H2,1H3 1158.0;1396.0;843.0;796.0;710.0;1406.0;348.0;1265.0;1506.0;1877.0;753.0;653.0;753.0;1396.0;1596.0;653.0;753.0;1496.0;1244.0;1396.0;796.0;1596.0;696.0 2 56.0491:[C]([C][C])[N];65.0395:[C]([C])=[C][C]=[C];79.0216:[C][C]C([C]=[C])=O;79.0549:[C]([C])=[C][C]=[C][C];83.048:[C][C]C([C]=[C])=O;84.0447:[C]([C]C([C])=O)[N];89.0388:[C]([C])=C1[C]=[C][C]=[C]1;91.0541:[C]([C])=C1[C]=[C][C]=[C]1;92.0578:[C]([C])=C1[C]=[C][C]=[C]1;103.0542:[C]([C])=C1[C]=[C][C]=C1[C];105.0706:[C]([C])=C1[C]=[C][C]=C1[C];106.0728:[C]([C])=C1[C]=[C]C(=[C]1)[N];107.0722:[C]([C])=C1[C]=[C]C(=[C]1)[N];115.0548:[C]([C])=C1[C]=[C][C]=C1[C][C];116.0585:[C]1=[C]C(=[C])[C]=C1[N][C][C];117.0696:[C]([C])=C1[C]=[C][C]=C1[C][C];118.0727:[C]([C])=C1[C]=[C]C(=[C]1)[N][C];119.0865:[C]([C])=C1[C]=[C][C]=C1[C][C];120.0805:[C]([C])=C1[C]=[C]C(=[C]1)[N][C];129.045:[C]1=[C]C(=[C])C(=[C]1)C([C][C])=O;144.0805:[C]([C])=C1[C]=[C]C2=C1[C][C][C][N]2;145.0649:[C]([C])=C1[C]=[C][C]=C1C([C][C])=O;146.0682:[C]1=[C]C(=[C])C2=C1[N][C][C]C2=O 161.084063972 CNP0304972 C10H11NO 56.0491:[C3H5N]+H+;65.0395:[C5H6-H]+;79.0216:[C5H4O-H]+;79.0549:[C6H6]+H+;83.048:[C5H4O+2H]+H+;84.0447:[C4H5NO]+H+;89.0388:[C7H6-H]+;91.0541:[C7H6]+H+;92.0578:[C7H6+H]+H+;103.0542:[C8H6]+H+;105.0706:[C8H6+2H]+H+;106.0728:[C7H7N]+H+;107.0722:[C7H7N+H]+H+;115.0548:[C9H8-H]+;116.0585:[C8H8N-2H]+;117.0696:[C9H8]+H+;118.0727:[C8H9N-H]+;119.0865:[C9H8+2H]+H+;120.0805:[C8H9N]+H+;129.045:[C9H7O-2H]+;144.0805:[C10H11N-H]+;145.0649:[C10H10O-H]+;146.0682:[C9H8NO]+ UHFFFAOYSA GPMLOKDWIQLIST 537.3466334217474 56.0491_50.7;65.0395_29.2;79.0216_39.2;79.0549_29.2;83.048_31.5;84.0447_115.3;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;115.0548_484.1;116.0585_61.5;117.0696_999.0;118.0727_99.9;119.0865_43.8;120.0805_33.8;129.045_33.8;144.0805_58.4;145.0649_453.4;146.0682_30.0 23 42 32 32_CNP0304972 0.8655656800368509 0.7700460518114585 InChI=1S/C10H11NO/c1-9(11-12)7-8-10-5-3-2-4-6-10/h2-8,12H,1H3 1034.0;222.0;1224.0;348.0;448.0;348.0;712.0;612.0;712.0;348.0;448.0;1546.0;1646.0;961.0;961.0;1061.0;1161.0;1937.0;1646.0;670.0 2 56.0491:C([C])([C])=[N];65.0395:[c]([c][c][c])[c];79.0549:[c]1[c][c][c][c][c]1;84.0447:[C]=[C]C([C])=N[O];89.0388:[c]1[c][c][c]c([c]1)[C];91.0541:[c]1[c][c][c]c([c]1)[C];92.0578:[c]1[c][c][c]c([c]1)[C];103.0542:[c]1[c][c][c]c([c]1)[C]=[C];105.0706:[c]1[c][c][c]c([c]1)[C]=[C];106.0728:[c]([c])[c][C]=[C]C([C])=[N];107.0722:[c]([c])[c][C]=[C]C([C])=[N];115.0548:[c]1[c][c][c]c([c]1)[C]=[C][C];116.0585:[c]1[c][c][c]c([c]1)[C]=[C][C];117.0696:[c]1[c][c][c]c([c]1)[C]=[C][C];118.0727:[c]1[c][c][c]c([c]1)[C]=[C][C];119.0865:[c]([c])c([c][c])[C]=[C][C][C];120.0805:[c]([c])c([c])[C]=[C]C([C])=[N];127.0529:[c]1[c][c][c]c([c]1)[C]=[C][C]=[N];144.0805:[c]1[c][c][c]c([c]1)[C]=[C]C([C])=[N];146.0682:[c]1[c][c][c]c([c]1)[C]=[C][C]=N[O] 161.084063972 CNP0073914 C10H11NO 56.0491:[C3H3N+2H]+H+;65.0395:[C5H5]+;79.0549:[C6H5+H]+H+;84.0447:[C4H6NO]+;89.0388:[C7H6-H]+;91.0541:[C7H6]+H+;92.0578:[C7H6+H]+H+;103.0542:[C8H7]+;105.0706:[C8H7+H]+H+;106.0728:[C7H6N+H]+H+;107.0722:[C7H6N+2H]+H+;115.0548:[C9H7]+;116.0585:[C9H7]+H+;117.0696:[C9H7+H]+H+;118.0727:[C9H7+2H]+H+;119.0865:[C9H9+H]+H+;120.0805:[C8H7N+2H]+H+;127.0529:[C9H6N-H]+;144.0805:[C10H9N]+H+;146.0682:[C9H8NO]+ UHFFFAOYSA OGVPVEBIPIJKEJ 525.131170992409 56.0491_50.7;65.0395_29.2;79.0549_29.2;84.0447_115.3;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;115.0548_484.1;116.0585_61.5;117.0696_999.0;118.0727_99.9;119.0865_43.8;120.0805_33.8;127.0529_76.8;144.0805_58.4;146.0682_30.0 20 42 32 32_CNP0073914 0.875832023806611 0.7357212152834713 InChI=1S/C10H11NO/c1-2-7-8-4-3-5-11-9(8)6-10(7)12/h2,4,6,11H,3,5H2,1H3 1158.0;917.0;843.0;1392.0;710.0;1629.0;348.0;1044.0;1060.0;1492.0;1660.0;1760.0;796.0;1396.0;1570.0;1308.0;1101.0;1496.0;1244.0;1396.0;1044.0;1306.0;960.0 2 56.0491:[C][C][C][N];65.0395:[C]([C])=[C][C]=[C];79.0216:[C]1[C]C([C]=[C]1)=O;79.0549:[C]([C])=[C][C]=[C][C];83.048:[C]([C])=[C]C([C])=O;84.0447:[C](=[C][C]=O)[N][C];89.0388:[C]([C])=C1[C][C]=[C][C]1;91.0541:[C]([C])=C1[C][C]=[C][C]1;92.0578:[C]=1[C][C][N]C(=[C])[C]1;103.0542:[C]([C])=C1C(=[C])[C]=[C][C]1;105.0706:[C]([C])=[C]C(=[C][C][C])[C];106.0728:[C]=1[C][C][N][C]C1[C]=[C];107.0722:[C]([C])=[C][C]=[C][C][C][N];115.0548:[C]([C])=C1C(=[C][C])[C]=[C][C]1;116.0585:[C]=1[C][C][N]C(=[C])C1[C]=[C];117.0696:[C]([C])=C1C(=[C][C])[C]=[C][C]1;118.0727:[C]=1[C][C][N]C(=[C])C1[C]=[C];119.0865:[C]([C])=[C]C(=[C][C][C])[C]=[C];120.0805:[C]([C])=[C]C1=[C][C][C][N][C]1;129.045:[C]([C][C])=C1C(=[C])C([C]=[C]1)=O;144.0805:[C]([C])=C1C2=[C][C][C][N]C2=[C][C]1;145.0649:[C]([C])=C1C(=[C][C][C])[C]=[C]C1=O;146.0682:[C]=1[C][C][N]C2=[C]C(C(=[C])C12)=O 161.084063972 CNP0382697 C10H11NO 56.0491:[C3H6N]+;65.0395:[C5H5]+;79.0216:[C5HO+H]+H+;79.0549:[C6H7]+;83.048:[C5H5O+H]+H+;84.0447:[C4H4NO+H]+H+;89.0388:[C7H5]+;91.0541:[C7H5+H]+H+;92.0578:[C6H7N-H]+;103.0542:[C8H6]+H+;105.0706:[C8H9]+;106.0728:[C7H7N]+H+;107.0722:[C7H10N-H]+;115.0548:[C9H8-H]+;116.0585:[C8H8N-2H]+;117.0696:[C9H8]+H+;118.0727:[C8H8N]+;119.0865:[C9H10]+H+;120.0805:[C8H10N]+;129.045:[C9H7O-2H]+;144.0805:[C10H11N-H]+;145.0649:[C10H10O-H]+;146.0682:[C9H8NO]+ UHFFFAOYSA RLVWTWCDRCCHFP 501.7234260170757 56.0491_50.7;65.0395_29.2;79.0216_39.2;79.0549_29.2;83.048_31.5;84.0447_115.3;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;115.0548_484.1;116.0585_61.5;117.0696_999.0;118.0727_99.9;119.0865_43.8;120.0805_33.8;129.045_33.8;144.0805_58.4;145.0649_453.4;146.0682_30.0 23 42 32 32_CNP0382697 0.8400936283370064 0.70507982783009 InChI=1S/C10H11NO/c1-7-5-9-8(6-12)3-2-4-10(9)11-7/h2-5,11-12H,6H2,1H3 1774.0;1225.0;360.0;1584.0;1326.0;2549.0;348.0;2550.0;1224.0;1585.0;1785.0;1224.0;1685.0;2550.0;1224.0;1324.0;1574.0;796.0;1674.0;1224.0;1324.0;1786.0;808.0 2 56.0491:c([C])([c])[n];65.0395:[c]([c][c])[c][C];79.0216:[c]([C][O])[c][c][c];79.0549:[c]([C])[c][c][c][c];83.048:[c]([c][c])[c][C][O];89.0388:[c]1[c][c][c][c]c1[C];91.0541:[c]1[c][c][c][c]c1[C];92.0578:c1([C])[c][c]c([c])n1;103.0542:[c]1[c][c][c]c([c])c1[C];105.0706:[c][c][c][c][c][c][c][C];106.0728:[c]([c])c1[c][c]c([C])n1;107.0722:[c]([c])c1[c][c]c([C])n1;115.0548:[c]1[c][c][c]c([c][c][C])[c]1;116.0585:[c]1[c][c]c2c([c][c]n2)[c]1;117.0696:[c]1[c][c][c]c([c][c][C])[c]1;118.0727:[c][c][c]c1[c][c]c([C])n1;120.0805:[c][c][c]c1[c][c]c([C])n1;126.0458:[c]1[c][c][c]c([c][c][C])c1[C];127.0529:[c]1[c][c]c2c([c][c]n2)c1[C];129.045:[c]1[c][c][c]c([c][c])c1[C][O];144.0805:[c]1[c][c]c2c([c]c([C])n2)c1[C];145.0649:[c]1[c][c][c]c([c][c][C])c1[C][O];146.0682:[c]1[c][c]c2c([c][c]n2)c1[C][O] 161.084063972 CNP0314345 C10H11NO 56.0491:[C3H5N]+H+;65.0395:[C5H4]+H+;79.0216:[C5H4O-H]+;79.0549:[C6H5+H]+H+;83.048:[C5H6O]+H+;89.0388:[C7H4]+H+;91.0541:[C7H4+2H]+H+;92.0578:[C6H6N]+;103.0542:[C8H5+H]+H+;105.0706:[C8H7+H]+H+;106.0728:[C7H7N]+H+;107.0722:[C7H7N+H]+H+;115.0548:[C9H7]+;116.0585:[C8H4N+H]+H+;117.0696:[C9H7+H]+H+;118.0727:[C8H8N]+;120.0805:[C8H8N+H]+H+;126.0458:[C10H8-2H]+;127.0529:[C9H6N-H]+;129.045:[C9H7O-2H]+;144.0805:[C10H9N]+H+;145.0649:[C10H10O-H]+;146.0682:[C9H8NO]+ UHFFFAOYSA UTVNVUWKZNLTNT 480.8276008435367 56.0491_50.7;65.0395_29.2;79.0216_39.2;79.0549_29.2;83.048_31.5;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;115.0548_484.1;116.0585_61.5;117.0696_999.0;118.0727_99.9;120.0805_33.8;126.0458_49.2;127.0529_76.8;129.045_33.8;144.0805_58.4;145.0649_453.4;146.0682_30.0 23 42 32 32_CNP0314345 0.8355266151753256 0.6984282069330047 InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 1673.0;360.0;1837.0;1326.0;1226.0;2448.0;1325.0;1573.0;1773.0;1225.0;1573.0;1773.0;1324.0;1784.0;1574.0;348.0;1674.0;448.0;1773.0;1786.0;1686.0 2 56.0491:[c]([C])[c][n];65.0395:[c]([c][c])[c][c];83.048:[C]([C][c][c][c])[O];84.0447:[C]([C][c][c][n])[O];89.0388:[c]1[c][c]c([c])[c][c]1;91.0541:[c]1[c][c]c([c])[c][c]1;92.0578:[c]1[c][c][c]c([c]1)[n];103.0542:[c]1[c][c]c([c][C])[c][c]1;105.0706:[c]1[c][c]c([c][C])[c][c]1;106.0728:[c]1[c][c][c]c([c]1)n[c];107.0722:[C][C]c1[c]n[c]c1[c];115.0548:[c]1[c][c]c(c([C])[c])[c][c]1;116.0585:[c]1[c][c]c2[c][c]nc2[c]1;117.0696:[c]1[c][c]c(c([C])[c])[c][c]1;118.0727:[c]1[c][c]c2[c][c]nc2[c]1;120.0805:[c]1[c][c]c([c][C])c([c]1)[n];126.0458:[c]1[c][c]c(c([C][C])[c])[c][c]1;127.0529:[c]1[c][c]c(c([C][C])[c])[c][c]1;144.0805:[c]1[c][c]c2c([C][C])[c]nc2[c]1;145.0649:[c]1[c][c]c(c([C][C][O])[c])[c][c]1;146.0682:[c]1[c][c]c(c([C][C][O])[c])[c][c]1 161.084063972 CNP0231418 C10H11NO 56.0491:[C3H4N+H]+H+;65.0395:[C5H4]+H+;83.048:[C5H6O]+H+;84.0447:[C4H7NO-H]+;89.0388:[C7H4]+H+;91.0541:[C7H4+2H]+H+;92.0578:[C6H5N]+H+;103.0542:[C8H6]+H+;105.0706:[C8H6+2H]+H+;106.0728:[C7H6N+H]+H+;107.0722:[C7H6N+2H]+H+;115.0548:[C9H7]+;116.0585:[C8H6N]+;117.0696:[C9H7+H]+H+;118.0727:[C8H6N+H]+H+;120.0805:[C8H7N+2H]+H+;126.0458:[C10H8-2H]+;127.0529:[C10H8-H]+;144.0805:[C10H9N]+H+;145.0649:[C10H10O-H]+;146.0682:[C10H10O]+ UHFFFAOYSA MBBOMCVGYCRMEA 476.2915429513273 56.0491_50.7;65.0395_29.2;83.048_31.5;84.0447_115.3;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;115.0548_484.1;116.0585_61.5;117.0696_999.0;118.0727_99.9;120.0805_33.8;126.0458_49.2;127.0529_76.8;144.0805_58.4;145.0649_453.4;146.0682_30.0 21 42 32 32_CNP0231418 0.8445919224146125 0.6297027331818025 InChI=1S/C10H11NO/c1-11-8-7-10(12)9-5-3-2-4-6-9/h2-8,11H,1H3 405.0;348.0;843.0;1224.0;1529.0;448.0;305.0;348.0;1091.0;1191.0;1291.0;1355.0;1555.0;1967.0;1967.0;1048.0;1048.0;1148.0;1248.0;1967.0 2 56.0491:[C](=[C])[N][C];65.0395:[c]([c][c][c])[c];79.0216:[C]=[C]C([c][c])=O;79.0549:[c]1[c][c][c][c][c]1;84.0447:[C](=[C][C]=O)[N][C];89.0388:[c]1[c][c][c]c([c]1)[C];91.0541:[c]1[c][c][c]c([c]1)[C];92.0578:[c]1[c][c][c]c([c]1)[C];103.0542:[c]1[c][c][c]c([c]1)[C][C];105.0706:[c]1[c][c][c]c([c]1)[C][C];106.0728:[c]([c])[c][C][C]=[C][N][C];107.0722:[c]([c])[c][C][C]=[C][N][C];115.0548:[c]1[c][c][c]c([c]1)[C][C]=[C];116.0585:[c]1[c][c][c]c([c]1)[C][C]=[C];117.0696:[c]1[c][c][c]c([c]1)[C][C]=[C];118.0727:[c]1[c][c][c]c([c]1)[C][C]=[C];120.0805:[c]([c])c([c])[C][C]=[C][N][C];129.045:[c]1[c][c][c]c([c]1)C([C]=[C])=O;144.0805:[c]1[c][c][c]c([c]1)[C][C]=[C][N][C];146.0682:[c]1[c][c][c]c([c]1)C([C]=[C][N])=O 161.084063972 CNP0043967 C10H11NO 56.0491:[C3H6N]+;65.0395:[C5H5]+;79.0216:[C5H2O]+H+;79.0549:[C6H5+H]+H+;84.0447:[C4H6NO]+;89.0388:[C7H5]+;91.0541:[C7H5+H]+H+;92.0578:[C7H5+2H]+H+;103.0542:[C8H6]+H+;105.0706:[C8H6+2H]+H+;106.0728:[C7H8N]+;107.0722:[C7H8N]+H+;115.0548:[C9H7]+;116.0585:[C9H7]+H+;117.0696:[C9H7+H]+H+;118.0727:[C9H7+2H]+H+;120.0805:[C8H9N]+H+;129.045:[C9H6O-H]+;144.0805:[C10H11N-H]+;146.0682:[C9H8NO]+ UHFFFAOYSA MGZAGXMLBKSKRX 429.4243608872431 56.0491_50.7;65.0395_29.2;79.0216_39.2;79.0549_29.2;84.0447_115.3;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;115.0548_484.1;116.0585_61.5;117.0696_999.0;118.0727_99.9;120.0805_33.8;129.045_33.8;144.0805_58.4;146.0682_30.0 20 42 32 32_CNP0043967 0.9256503085740422 0.6292828869827714 InChI=1S/C10H11NO/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-7H,11H2,1H3 653.0;348.0;843.0;1224.0;305.0;1529.0;348.0;448.0;348.0;1091.0;1191.0;1291.0;1355.0;1555.0;1967.0;1967.0;2067.0;1967.0;1248.0 2 56.0491:C([C])(=[C])[N];65.0395:[c]([c][c][c])[c];79.0216:[C]([C])=[C]C([c])=O;79.0549:[c]1[c][c][c][c][c]1;84.0447:C([C])(=[C][C]=O)[N];89.0388:[c]1[c][c][c]c([c]1)[C];91.0541:[c]1[c][c][c]c([c]1)[C];92.0578:[c]1[c][c][c]c([c]1)[C];103.0542:[c]1[c][c][c]c([c]1)[C][C];105.0706:[c]1[c][c][c]c([c]1)[C][C];106.0728:[c]([c])[c][C][C]=C([C])[N];107.0722:[c]([c])[c][C][C]=C([C])[N];118.0727:[c]([c])c([c])[C][C]=C([C])[N];120.0805:[c]([c])c([c])[C][C]=C([C])[N];127.0529:[c]1[c][c][c]c([c]1)[C][C]=[C][C];129.045:[c]1[c][c][c]c([c]1)C([C]=[C])=O;144.0805:[c]1[c][c][c]c([c]1)[C][C]=C([C])[N];145.0649:[c]1[c][c][c]c([c]1)C([C]=[C][C])=O;146.0682:[c]1[c][c][c]c([c]1)C([C]=[C][N])=O 161.084063972 CNP0032196 C10H11NO 56.0491:[C3H6N]+;65.0395:[C5H5]+;79.0216:[C5H3O]+;79.0549:[C6H5+H]+H+;84.0447:[C4H6NO]+;89.0388:[C7H5]+;91.0541:[C7H5+H]+H+;92.0578:[C7H5+2H]+H+;103.0542:[C8H6]+H+;105.0706:[C8H6+2H]+H+;106.0728:[C7H8N]+;107.0722:[C7H8N]+H+;118.0727:[C8H9N-H]+;120.0805:[C8H9N]+H+;127.0529:[C10H9-2H]+;129.045:[C9H5O]+;144.0805:[C10H11N-H]+;145.0649:[C10H8O]+H+;146.0682:[C9H8NO]+ UHFFFAOYSA GHPWHAXKMNDINZ 429.1380477172512 56.0491_50.7;65.0395_29.2;79.0216_39.2;79.0549_29.2;84.0447_115.3;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;118.0727_99.9;120.0805_33.8;127.0529_76.8;129.045_33.8;144.0805_58.4;145.0649_453.4;146.0682_30.0 19 42 32 32_CNP0032196 0.9254503405584709 0.6092302189258634 InChI=1S/C10H11NO/c1-11-10(12)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,11,12) 1172.0;360.0;1224.0;1837.0;448.0;305.0;348.0;712.0;612.0;712.0;348.0;448.0;1684.0;1784.0;1073.0;1173.0;1584.0;1784.0;765.0 2 56.0491:[C]([C])=N[C];65.0395:[c]([c][c][c])[c];79.0216:[C](=[C][c][c])[C][O];79.0549:[c]1[c][c][c][c][c]1;84.0447:[C](=[C])C(=N[C])[O];89.0388:[c]1[c][c][c]c([c]1)[C];91.0541:[c]1[c][c][c]c([c]1)[C];92.0578:[c]1[c][c][c]c([c]1)[C];103.0542:[c]1[c][c][c]c([c]1)[C]=[C];105.0706:[c]1[c][c][c]c([c]1)[C]=[C];106.0728:[c]([c])[c][C]=[C][C]=N[C];107.0722:[c]([c])[c][C]=[C][C]=N[C];115.0548:[c]1[c][c][c]c([c]1)[C]=[C][C];116.0585:[c]1[c][c][c]c([c]1)[C]=[C][C];118.0727:[c]([c])c([c])[C]=[C][C]=N[C];120.0805:[c]([c])c([c])[C]=[C][C]=N[C];127.0529:[c]1[c][c][c]c([c]1)[C]=[C][C]=[N];144.0805:[c]1[c][c][c]c([c]1)[C]=[C][C]=N[C];146.0682:[c]1[c][c][c]c([c]1)[C]=[C]C(=[N])[O] 161.084063972 CNP0112097 C10H11NO 56.0491:[C3H3N+2H]+H+;65.0395:[C5H5]+;79.0216:[C5H3O]+;79.0549:[C6H5+H]+H+;84.0447:[C4H6NO]+;89.0388:[C7H6-H]+;91.0541:[C7H6]+H+;92.0578:[C7H6+H]+H+;103.0542:[C8H7]+;105.0706:[C8H7+H]+H+;106.0728:[C7H6N+H]+H+;107.0722:[C7H6N+2H]+H+;115.0548:[C9H5+H]+H+;116.0585:[C9H5+2H]+H+;118.0727:[C8H7N]+H+;120.0805:[C8H7N+2H]+H+;127.0529:[C9H6N-H]+;144.0805:[C10H9N]+H+;146.0682:[C9H8NO]+ UHFFFAOYSA JNXLTSSPACJLEG 415.46317589176135 56.0491_50.7;65.0395_29.2;79.0216_39.2;79.0549_29.2;84.0447_115.3;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;115.0548_484.1;116.0585_61.5;118.0727_99.9;120.0805_33.8;127.0529_76.8;144.0805_58.4;146.0682_30.0 19 42 32 32_CNP0112097 0.8007320716184618 0.6070912209188057 InChI=1S/C10H11NO/c1-7-9(6-12)4-8-2-3-11-10(7)5-8/h2-5,7,12H,6H2,1H3 2021.0;360.0;1156.0;2384.0;348.0;2386.0;796.0;1573.0;1673.0;1060.0;1573.0;1685.0;696.0;796.0;1674.0;796.0;1574.0;960.0;1774.0;1060.0;808.0 2 56.0491:[C]([C])[c][n];65.0395:[C]([C])C(=[C])[C];79.0216:[c]([C]=[C][C][O])[c];79.0549:[c][c]c([C])[c][c];83.048:[C]([C])C(=[C])[C][O];89.0388:[C]1([C])[C]=[C][c][c][c]1;91.0541:[C]1([C])[C]=[C][c][c][c]1;92.0578:[c]1[c]c([C])[c][c]n1;103.0542:[C]1([C])[C]=[C]c([c])[c][c]1;105.0706:[C]1([C])C(=[C][c][c][c]1)[C];106.0728:[c]1[c][c][c]c([C][C])n1;107.0722:[c]1[c][c][c]c([C][C])n1;115.0548:[c][c]c1[C]=[C][C]([C])[c][c]1;116.0585:[c]1[c]c2[C]=[C][C]c([c]2)n1;117.0696:[c][c]c1[C]=[C][C]([C])[c][c]1;118.0727:[c]1[c]c([C])[c]c([C][C])n1;119.0865:[c][c]c1[C]=[C][C]([C])[c][c]1;120.0805:[c]1[c]c([C])[c]c([C][C])n1;127.0529:[c]1[c]c2[C]=C([C])[C]c([c]2)n1;144.0805:[c]1[c]c2[C]=C([C])[C]([C])c([c]2)n1;146.0682:[c]1[c]c2[C]=C([C][O])[C]c([c]2)n1 161.084063972 CNP0167528 C10H11NO 56.0491:[C3H4N+H]+H+;65.0395:[C5H6-H]+;79.0216:[C5H5O-2H]+;79.0549:[C6H4+2H]+H+;83.048:[C5H8O-H]+;89.0388:[C7H5]+;91.0541:[C7H5+H]+H+;92.0578:[C6H4N+H]+H+;103.0542:[C8H6]+H+;105.0706:[C8H7+H]+H+;106.0728:[C7H7N]+H+;107.0722:[C7H7N+H]+H+;115.0548:[C9H8-H]+;116.0585:[C8H4N+H]+H+;117.0696:[C9H8]+H+;118.0727:[C8H8N]+;119.0865:[C9H8+2H]+H+;120.0805:[C8H8N+H]+H+;127.0529:[C9H6N-H]+;144.0805:[C10H9N]+H+;146.0682:[C9H8NO]+ UHFFFAOYSA AWMAVDJHARVPNN 414.004491017585 56.0491_50.7;65.0395_29.2;79.0216_39.2;79.0549_29.2;83.048_31.5;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;115.0548_484.1;116.0585_61.5;117.0696_999.0;118.0727_99.9;119.0865_43.8;120.0805_33.8;127.0529_76.8;144.0805_58.4;146.0682_30.0 21 42 32 32_CNP0167528 0.7887692021215766 0.6053821038834966 InChI=1S/C10H11NO/c1-7-4-8(6-12)9-2-3-11-5-10(7)9/h2-5,7,12H,6H2,1H3 360.0;1156.0;2385.0;348.0;1672.0;796.0;1572.0;1573.0;1144.0;1573.0;1673.0;696.0;796.0;1674.0;796.0;1574.0;960.0;1774.0;1060.0;808.0 2 65.0395:[C]([C])[C]=[C][C];79.0216:[c][c][c][C][C][O];79.0549:[C]1([C])[C]=[C][c][c]1;83.048:[C]([C])[C]=[C][C][O];89.0388:[C]1([C])[C]=[C]c([c])[c]1;91.0541:[C]1([C])[C]=[C][c]c1[c];92.0578:[c]1[c][c]c([c]n1)[C];103.0542:[c][c]c1[C]=[C][C]([C])[c]1;105.0706:[c][c]c1[C]=[C][C]([C])[c]1;106.0728:[c]1[c][c]c([c]n1)[C][C];107.0722:[c]1[c][c]c([c]n1)[C][C];115.0548:[c][c]c1[C]=[C][C]([C])c1[c];116.0585:[c]1[c]c2[C]=[C][C]c2[c]n1;117.0696:[c][c]c1[C]=[C][C]([C])c1[c];118.0727:[c]1[c][c]c([c]n1)[C]([C])[C];119.0865:[c][c]c1[C]=[C][C]([C])c1[c];120.0805:[c]1[c][c]c([c]n1)[C]([C])[C];127.0529:[c]1[c]c2C(=[C][C]c2[c]n1)[C];144.0805:[c]1[c]c2C(=[C][C]([C])c2[c]n1)[C];146.0682:[c]1[c]c2C(=[C][C]c2[c]n1)[C][O] 161.084063972 CNP0273107 C10H11NO 65.0395:[C5H6-H]+;79.0216:[C5H5O-2H]+;79.0549:[C6H5+H]+H+;83.048:[C5H8O-H]+;89.0388:[C7H5]+;91.0541:[C7H6]+H+;92.0578:[C6H4N+H]+H+;103.0542:[C8H7]+;105.0706:[C8H7+H]+H+;106.0728:[C7H7N]+H+;107.0722:[C7H7N+H]+H+;115.0548:[C9H8-H]+;116.0585:[C8H4N+H]+H+;117.0696:[C9H8]+H+;118.0727:[C8H8N]+;119.0865:[C9H8+2H]+H+;120.0805:[C8H8N+H]+H+;127.0529:[C9H6N-H]+;144.0805:[C10H9N]+H+;146.0682:[C9H8NO]+ UHFFFAOYSA CXMIZBYDTIGEEV 412.8389625040582 65.0395_29.2;79.0216_39.2;79.0549_29.2;83.048_31.5;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;115.0548_484.1;116.0585_61.5;117.0696_999.0;118.0727_99.9;119.0865_43.8;120.0805_33.8;127.0529_76.8;144.0805_58.4;146.0682_30.0 20 42 32 32_CNP0273107 0.787161195289709 0.5847341199099686 InChI=1S/C10H11NO/c1-10(2,12)7-6-9-5-3-4-8-11-9/h3-5,8,12H,1-2H3 360.0;708.0;1673.0;348.0;1685.0;348.0;1574.0;1585.0;937.0;1585.0;1685.0;1684.0;1784.0;1685.0;1585.0;1585.0;1584.0;1785.0;1784.0;808.0 2 65.0395:C(#[C])[C]([C])[C];79.0216:C(#C[c])[C]([C])[O];79.0549:C(#C[c])[C]([C])[C];83.048:C(#[C])C([C])([C])[O];89.0388:[c]([c][c][c]C#[C])[c];91.0541:C(#C[c][c])[C]([C])[C];92.0578:[c]1[c][c]c([C])n[c]1;103.0542:[c]([c])[c]C#C[C]([C])[C];105.0706:[c]([c])[c]C#C[C]([C])[C];106.0728:C(#C[c]n[c])[C]([C])[C];107.0722:C(#C[c]n[c])[C]([C])[C];115.0548:[c][c][c][c]C#C[C]([C])[C];116.0585:[c][c][c][c]C#C[C]([C])[C];117.0696:[c][c][c][c]C#C[C]([C])[C];118.0727:C(#C[c]n[c][c])[C]([C])[C];119.0865:[c][c][c][c]C#C[C]([C])[C];120.0805:C(#C[c]n[c][c])[C]([C])[C];127.0529:[c]1[c][c]c(C#C[C][C])n[c]1;144.0805:[c]1[c][c]c(C#C[C]([C])[C])n[c]1;146.0682:[c]1[c][c]c(C#C[C]([C])[O])n[c]1 161.084063972 CNP0406536 C10H11NO 65.0395:[C5H5]+;79.0216:[C5H4O-H]+;79.0549:[C6H5+H]+H+;83.048:[C5H7O]+;89.0388:[C7H4]+H+;91.0541:[C7H6]+H+;92.0578:[C6H4N+H]+H+;103.0542:[C8H7]+;105.0706:[C8H7+H]+H+;106.0728:[C7H6N+H]+H+;107.0722:[C7H6N+2H]+H+;115.0548:[C9H8-H]+;116.0585:[C9H8]+;117.0696:[C9H8]+H+;118.0727:[C8H7N]+H+;119.0865:[C9H8+2H]+H+;120.0805:[C8H7N+2H]+H+;127.0529:[C9H6N-H]+;144.0805:[C10H9N]+H+;146.0682:[C9H8NO]+ UHFFFAOYSA YBUWIVMOMHEALF 398.758116329801 65.0395_29.2;79.0216_39.2;79.0549_29.2;83.048_31.5;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;115.0548_484.1;116.0585_61.5;117.0696_999.0;118.0727_99.9;119.0865_43.8;120.0805_33.8;127.0529_76.8;144.0805_58.4;146.0682_30.0 20 42 32 32_CNP0406536 0.773809597114186 0.5728321145611498 InChI=1S/C10H11NO/c1-8-2-3-10(12-8)6-9-4-5-11-7-9/h2-5,7,11H,6H2,1H3 1774.0;1324.0;1586.0;1574.0;1326.0;796.0;348.0;1834.0;448.0;2910.0;2710.0;1355.0;2810.0;2710.0;1355.0;1455.0;2911.0;2811.0;2711.0;1355.0;2811.0;1455.0 2 56.0491:[c]([c])n[c];65.0395:[c][c]c([C])[c];79.0216:[c]1[c][c]oc1[C];79.0549:[c]([c][c][C])[c][C];83.048:[c]1[c]c([C])o[c]1;89.0388:[c]([c][c][C])[c][C][c];91.0541:[c]([c][c][C])[c][C][c];92.0578:[c]1[c]c([C][c])[c]n1;103.0542:[c]([c][c][C])[c][C][c][c];105.0706:[c]([c][c][C])[c][C][c][c];106.0728:[c]1[c]c([C][c][c])[c]n1;107.0722:[c]1[c]c([C][c][c])[c]n1;115.0548:[c]([c][c][C])[c][C]c([c])[c];116.0585:[c]([c][c][C])[c][C]c([c])[c];117.0696:[c]([c][c][C])[c][C]c([c])[c];118.0727:[c]([c])[c][C]c1[c][c]n[c]1;119.0865:[c]([c][c][C])[c][C]c([c])[c];120.0805:[c]([c])[c][C]c1[c][c]n[c]1;129.045:[c]1[c][c]oc1[C]c([c][c])[c];144.0805:[c]([c][c][C])[c][C]c1[c][c]n[c]1;145.0649:[c]1[c]c([C])oc1[C]c([c][c])[c];146.0682:[c]1[c][c]oc1[C]c2[c][c]n[c]2 161.084063972 CNP0081833 C10H11NO 56.0491:[C3H4N+H]+H+;65.0395:[C5H5]+;79.0216:[C5H4O-H]+;79.0549:[C6H7]+;83.048:[C5H5O+H]+H+;89.0388:[C7H7-2H]+;91.0541:[C7H7]+;92.0578:[C6H6N]+;103.0542:[C8H8-H]+;105.0706:[C8H8]+H+;106.0728:[C7H7N]+H+;107.0722:[C7H7N+H]+H+;115.0548:[C9H9-2H]+;116.0585:[C9H9-H]+;117.0696:[C9H9]+;118.0727:[C8H8N]+;119.0865:[C9H9+H]+H+;120.0805:[C8H8N+H]+H+;129.045:[C9H7O-2H]+;144.0805:[C10H11N-H]+;145.0649:[C10H10O-H]+;146.0682:[C9H8NO]+ UHFFFAOYSA WKJYTIFWOMZIGZ 390.6415705838936 56.0491_50.7;65.0395_29.2;79.0216_39.2;79.0549_29.2;83.048_31.5;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;115.0548_484.1;116.0585_61.5;117.0696_999.0;118.0727_99.9;119.0865_43.8;120.0805_33.8;129.045_33.8;144.0805_58.4;145.0649_453.4;146.0682_30.0 22 42 32 32_CNP0081833 0.7643715194464183 0.5592587151462259 InChI=1S/C10H11NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3H2,1H3 448.0;1572.0;1684.0;360.0;1572.0;1224.0;708.0;808.0;908.0;708.0;808.0;908.0;1324.0;1250.0;1250.0;1350.0;1224.0;1324.0 2 56.0491:[C][C]C#N;65.0395:[c][c]c([C])[c];79.0216:[c]([c])c([c][c])[O];79.0549:[c][c]c([C])[c][c];83.048:[c]([c])c([c])O[C];89.0388:[c]1[c]c([C])[c][c][c]1;91.0541:[c]1[c]c([C])[c][c][c]1;92.0578:[c]1[c]c([C])[c][c][c]1;103.0542:[C]([C])c1[c][c][c][c][c]1;105.0706:[C]([C])c1[c][c][c][c][c]1;106.0728:[C]([C])c1[c][c][c][c][c]1;107.0722:[C]([C]C#N)c([c])[c][c];115.0548:[C]([C][C])c1[c][c][c][c][c]1;116.0585:[C]([C][C])c1[c][c][c][c][c]1;117.0696:[C]([C][C])c1[c][c][c][c][c]1;118.0727:[C]([C]C#N)c([c][c])[c][c];120.0805:[C]([C]C#N)c([c][c])[c][c];146.0682:[C]([C]C#N)c1[c][c]c([c][c]1)[O] 161.084063972 CNP0264355 C10H11NO 56.0491:[C3H4N+H]+H+;65.0395:[C5H5]+;79.0216:[C5H4O-H]+;79.0549:[C6H6]+H+;83.048:[C5H6O]+H+;89.0388:[C7H5]+;91.0541:[C7H5+H]+H+;92.0578:[C7H5+2H]+H+;103.0542:[C8H7]+;105.0706:[C8H7+H]+H+;106.0728:[C8H7+2H]+H+;107.0722:[C7H7N+H]+H+;115.0548:[C9H7]+;116.0585:[C9H7]+H+;117.0696:[C9H7+H]+H+;118.0727:[C8H8N]+;120.0805:[C8H8N+H]+H+;146.0682:[C9H8NO]+ UHFFFAOYSA ORAXBZFDDWPRRD 381.38522141836097 56.0491_50.7;65.0395_29.2;79.0216_39.2;79.0549_29.2;83.048_31.5;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;115.0548_484.1;116.0585_61.5;117.0696_999.0;118.0727_99.9;120.0805_33.8;146.0682_30.0 18 42 32 32_CNP0264355 0.8992739525581658 0.5375736019764992 InChI=1S/C10H11NO/c1-2-7-3-4-8-10(7)9(12-10)5-6-11-8/h2-4,9H,5-6H2,1H3 1756.0;796.0;820.0;1814.0;348.0;1309.0;1714.0;1404.0;2033.0;1933.0;1001.0;1681.0;1781.0;1392.0;1392.0;1881.0;1432.0;1681.0;1332.0;1781.0;1044.0 2 56.0491:[C]([C])N=[C];65.0395:[C]([C])=[C][C]=[C];79.0216:[C][C][C]1[C]([C])O1;79.0549:[C]([C])=[C][C]=[C][C];83.048:[C][C][C]1[C]([C])O1;84.0447:[C]([C][C][O])N=[C];89.0388:[C]([C])=C([C])[C][C][C];91.0541:[C]([C])=C([C])[C][C][C];92.0578:[C]([C])=[C][C]=[C][C]=[N];103.0542:[C]([C])=C1[C]=[C][C][C]1[C];105.0706:[C]([C])=C1[C]=[C][C][C]1[C];106.0728:[C]([C])=[C][C]=[C][C]=N[C];107.0722:[C]([C])=[C][C]=[C][C]=N[C];115.0548:[C]([C])=C1[C]=[C][C][C]1[C][C];116.0585:[C]1=[C][C][C]2C1=N[C][C][C]2;117.0696:[C]([C])=C1[C]=[C][C][C]1[C][C];118.0727:[C]1=[C][C][C]2C1=N[C][C][C]2;119.0865:[C]([C])=C1[C]=[C][C][C]1[C][C];120.0805:[C]([C])=[C][C]=[C][C]=N[C][C];144.0805:[C]([C])=C1[C]=[C]C=2[C]1[C][C][C]N2;146.0682:[C]1=[C]C(=[C])C23C1=N[C][C][C]2O3 161.084063972 CNP0333905 C10H11NO 56.0491:[C3H4N+H]+H+;65.0395:[C5H6-H]+;79.0216:[C5H5O-2H]+;79.0549:[C6H6]+H+;83.048:[C5H5O+H]+H+;84.0447:[C4H5NO]+H+;89.0388:[C7H6-H]+;91.0541:[C7H6]+H+;92.0578:[C6H6N]+;103.0542:[C8H7]+;105.0706:[C8H7+H]+H+;106.0728:[C7H8N]+;107.0722:[C7H8N]+H+;115.0548:[C9H9-2H]+;116.0585:[C8H7N-H]+;117.0696:[C9H9]+;118.0727:[C8H7N]+H+;119.0865:[C9H9+H]+H+;120.0805:[C8H10N]+;144.0805:[C10H11N-H]+;146.0682:[C9H8NO]+ UHFFFAOYSA KQSFHAWSULOGRI 366.5971073242318 56.0491_50.7;65.0395_29.2;79.0216_39.2;79.0549_29.2;83.048_31.5;84.0447_115.3;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;115.0548_484.1;116.0585_61.5;117.0696_999.0;118.0727_99.9;119.0865_43.8;120.0805_33.8;144.0805_58.4;146.0682_30.0 21 42 32 32_CNP0333905 0.7438794318546754 0.523357927151011 InChI=1S/C10H11NO/c1-7(12)11-10-6-8-4-2-3-5-9(8)10/h2-5,10H,6H2,1H3,(H,11,12) 1256.0;360.0;1529.0;348.0;1572.0;796.0;796.0;696.0;796.0;305.0;405.0;1509.0;1784.0;713.0;613.0;1784.0;808.0 2 56.0491:[C]([C])=N[C];65.0395:c1([c])[C][C][c]1;79.0549:[c]([c][c][c][C])[c];84.0447:C([C])(=N[C][C])[O];89.0388:[c]1[c][c]c([C])[c][c]1;91.0541:[c]1[c][c]c([C])[c][c]1;92.0578:[c]1[c][c]c([C])[c][c]1;103.0542:[c]1[c][c]c2[C][C]c2[c]1;105.0706:[c]1[c][c]c2[C][C]c2[c]1;106.0728:[c]1[c][c][c]c([c]1)[C][N];107.0722:[C]([C])=N[C]1[C]c([c])[c]1;116.0585:[c]1[c][c]c2[C][C](c2[c]1)[N];118.0727:[c]1[c][c]c2[C][C](c2[c]1)[N];120.0805:[c]([c])c1[c][C][C]1N=[C][C];127.0529:[c]1[c][c]c2[C][C](c2[c]1)N=[C];144.0805:[c]1[c][c]c2[C][C](c2[c]1)N=[C][C];146.0682:[c]1[c][c]c2[C][C](c2[c]1)N=[C][O] 161.084063972 CNP0067507 C10H11NO 56.0491:[C3H3N+2H]+H+;65.0395:[C5H4]+H+;79.0549:[C6H6]+H+;84.0447:[C4H7NO-H]+;89.0388:[C7H6-H]+;91.0541:[C7H6]+H+;92.0578:[C7H6+H]+H+;103.0542:[C8H7]+;105.0706:[C8H7+H]+H+;106.0728:[C7H5N+2H]+H+;107.0722:[C7H6N+2H]+H+;116.0585:[C8H7N-H]+;118.0727:[C8H7N]+H+;120.0805:[C8H7N+2H]+H+;127.0529:[C9H6N-H]+;144.0805:[C10H9N]+H+;146.0682:[C9H8NO]+ UHFFFAOYSA ZVARUFDMMLXZBD 356.902759888783 56.0491_50.7;65.0395_29.2;79.0549_29.2;84.0447_115.3;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;116.0585_61.5;118.0727_99.9;120.0805_33.8;127.0529_76.8;144.0805_58.4;146.0682_30.0 17 42 32 32_CNP0067507 0.7649568223603065 0.4980779666132182 InChI=1S/C10H11NO/c1-3-9-4-6-10(7-5-9)11-8(2)12/h3-7H,1H2,2H3,(H,11,12) 360.0;1224.0;348.0;853.0;1224.0;917.0;1017.0;1061.0;305.0;405.0;1425.0;1784.0;708.0;613.0;1784.0;808.0 2 65.0395:[C](=[C])c([c])[c];79.0549:[c]1[c][c][c][c][c]1;84.0447:C([C])(=N[c][c])[O];89.0388:[c]1[c]c([C])[c][c][c]1;91.0541:[c]1[c]c([C])[c][c][c]1;92.0578:[c]1[c][c][c][c]c1[N];103.0542:[C](=[C])c1[c][c][c][c][c]1;105.0706:[C](=[C])c1[c][c][c][c][c]1;106.0728:[c]1[c]c([C])[c][c]c1[N];107.0722:[c]([c])c([c][c])N=[C][C];116.0585:[c]1[c][c][c][c]c1N=[C][C];118.0727:[C](=[C])c1[c][c]c([c][c]1)[N];120.0805:[C](=[C])[c][c][c][c]N=[C][C];127.0529:[C](=[C])c1[c][c]c([c][c]1)N=[C];144.0805:[C](=[C])c1[c][c]c([c][c]1)N=[C][C];146.0682:[C](=[C])c1[c][c]c([c][c]1)N=[C][O] 161.084063972 CNP0097579 C10H11NO 65.0395:[C5H5]+;79.0549:[C6H4+2H]+H+;84.0447:[C4H5NO]+H+;89.0388:[C7H5]+;91.0541:[C7H5+H]+H+;92.0578:[C6H4N+H]+H+;103.0542:[C8H7]+;105.0706:[C8H7+H]+H+;106.0728:[C7H5N+2H]+H+;107.0722:[C7H6N+2H]+H+;116.0585:[C8H6N]+;118.0727:[C8H7N]+H+;120.0805:[C8H7N+2H]+H+;127.0529:[C9H6N-H]+;144.0805:[C10H9N]+H+;146.0682:[C9H8NO]+ UHFFFAOYSA NRMSDBSOGLOCJI 339.6631477271153 65.0395_29.2;79.0549_29.2;84.0447_115.3;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;116.0585_61.5;118.0727_99.9;120.0805_33.8;127.0529_76.8;144.0805_58.4;146.0682_30.0 16 42 32 32_CNP0097579 0.7435832939230881 0.4901405901225313 InChI=1S/C10H11NO/c1-7-4-8(6-12)9-2-3-11-5-10(7)9/h2-3,5-8H,4H2,1H3 843.0;2022.0;2021.0;348.0;1572.0;796.0;2122.0;1672.0;1144.0;1773.0;1573.0;696.0;796.0;796.0;1674.0;696.0;1574.0;696.0 2 65.0395:[c][c][c][c][c];79.0216:[c][c][c][C][C]=O;79.0549:[C]1([C])[C][C][c][c]1;83.048:[C]([C])[C][C][C]=O;89.0388:[c][c][c]c([c])[C][C];91.0541:[C]1([C])[C][C]c([c])[c]1;92.0578:[c]1[c][c]c([c]n1)[C];103.0542:[c][c]c1[C][C][C]([C])[c]1;105.0706:[c][c]c1[C][C][C]([C])[c]1;106.0728:[c]1[c][c]c([c]n1)[C][C];107.0722:[c]1[c][c]c([c]n1)[C][C];116.0585:[c]1[c]c2[C][C][C]c2[c]n1;117.0696:[c][c]c1[C][C][C]([C])c1[c];118.0727:[c]1[c]c2[C][C][C]c2[c]n1;119.0865:[c][c]c1[C][C][C]([C])c1[c];120.0805:[c]1[c][c]c([c]n1)[C]([C])[C];144.0805:[c]1[c]c2[C]([C][C]([C])c2[c]n1)[C];146.0682:[c]1[c]c2[C]([C][C]c2[c]n1)[C]=O 161.084063972 CNP0301041 C10H11NO 65.0395:[C5H3+H]+H+;79.0216:[C5H4O-H]+;79.0549:[C6H7]+;83.048:[C5H8O-H]+;89.0388:[C7H7-2H]+;91.0541:[C7H8-H]+;92.0578:[C6H4N+H]+H+;103.0542:[C8H9-2H]+;105.0706:[C8H9]+;106.0728:[C7H7N]+H+;107.0722:[C7H7N+H]+H+;116.0585:[C8H7N-H]+;117.0696:[C9H10-H]+;118.0727:[C8H7N]+H+;119.0865:[C9H10]+H+;120.0805:[C8H9N]+H+;144.0805:[C10H11N-H]+;146.0682:[C9H8NO]+ UHFFFAOYSA RGFJEBQREIGRFX 334.2502717031985 65.0395_29.2;79.0216_39.2;79.0549_29.2;83.048_31.5;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;116.0585_61.5;117.0696_999.0;118.0727_99.9;119.0865_43.8;120.0805_33.8;144.0805_58.4;146.0682_30.0 18 42 32 32_CNP0301041 0.7367075962828842 0.4771304587059574 InChI=1S/C10H11NO/c1-8-2-3-10(12-8)6-9-4-5-11-7-9/h2-3,6-7H,4-5H2,1H3 696.0;1586.0;1366.0;960.0;348.0;2098.0;448.0;2282.0;2182.0;1355.0;2282.0;2182.0;1355.0;1455.0;2647.0;2239.0;2239.0;1355.0;2139.0;1455.0 2 56.0491:[C]([C])N=[C];65.0395:[C][C]C(=[C])[C];79.0216:[c]1[c][c]oc1[C];79.0549:[c]([c][c][C])[c][C];83.048:[c]1[c]c([C])o[c]1;89.0388:[c]([c][c][C])[c][C]=[C];91.0541:[c]([c][c][C])[c][C]=[C];92.0578:[C]1[C]C(=[C][c])[C]=N1;103.0542:[c]([c][c][C])[c][C]=[C][C];105.0706:[c]([c][c][C])[c][C]=[C][C];106.0728:[C]1[C]C(=[C][c][c])[C]=N1;107.0722:[C]1[C]C(=[C][c][c])[C]=N1;115.0548:[c]([c][c][C])[c][C]=C([C])[C];116.0585:[c]([c][c][C])[c][C]=[C][C]=[N];117.0696:[c]([c][c][C])[c][C]=[C][C][C];118.0727:[c]([c])[c][C]=C1[C][C]N=[C]1;119.0865:[c]([c][c][C])[c][C]=[C][C][C];120.0805:[c]([c])[c][C]=C1[C][C]N=[C]1;144.0805:[c]([c][c][C])[c][C]=C1[C][C]N=[C]1;146.0682:[c]1[c][c]oc1[C]=C2[C][C]N=[C]2 161.084063972 CNP0179704 C10H11NO 56.0491:[C3H5N]+H+;65.0395:[C5H6-H]+;79.0216:[C5H3O]+;79.0549:[C6H6]+H+;83.048:[C5H5O+H]+H+;89.0388:[C7H6-H]+;91.0541:[C7H6]+H+;92.0578:[C6H6N]+;103.0542:[C8H8-H]+;105.0706:[C8H8]+H+;106.0728:[C7H7N]+H+;107.0722:[C7H7N+H]+H+;115.0548:[C9H9-2H]+;116.0585:[C8H7N-H]+;117.0696:[C9H10-H]+;118.0727:[C8H8N]+;119.0865:[C9H10]+H+;120.0805:[C8H8N+H]+H+;144.0805:[C10H11N-H]+;146.0682:[C9H8NO]+ UHFFFAOYSA BCWSVRKZMCXABS 325.3780418807367 56.0491_50.7;65.0395_29.2;79.0216_39.2;79.0549_29.2;83.048_31.5;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;115.0548_484.1;116.0585_61.5;117.0696_999.0;118.0727_99.9;119.0865_43.8;120.0805_33.8;144.0805_58.4;146.0682_30.0 20 42 32 32_CNP0179704 0.719869556346838 0.4696157689044015 InChI=1S/C10H11NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-7H,2-3H2,1H3 843.0;1572.0;2021.0;348.0;1324.0;1672.0;1672.0;1144.0;1773.0;1573.0;1144.0;1225.0;796.0;1674.0;696.0;1574.0;896.0 2 65.0395:[C]1[C][C][c][c]1;79.0216:c([c])([C]=O)[c][C];79.0549:[C]1[C][C]([C])[c][c]1;83.048:[C]([C])[c][c][C]=O;91.0541:[C]1[C][C]([C])[c]c1[c];92.0578:[c]1[c]n[c][c]c1[C];103.0542:[C]1[C][C]([C])[c]c1[c][c];105.0706:[C]1[C][C]([C])[c]c1[c][c];106.0728:[C]([C])c1[c]n[c][c][c]1;107.0722:[C]1[C][C]([C])c([c][n])[c]1;116.0585:[C]1[C][C]c2[c]n[c][c]c12;117.0696:[C]1[C][C]([C])c([c])c1[c][c];118.0727:[C]1[C][C]c2[c]n[c][c]c12;119.0865:[C]1[C][C]([C])c([c])c1[c][c];120.0805:[C]1[C][C]c2[c]n[c][c]c12;144.0805:[C]1[C][C]([C])c2[c]n[c]c([C])c12;146.0682:[C]1[C][C]c2[c]n[c]c([C]=O)c12 161.084063972 CNP0147036 C10H11NO 65.0395:[C5H5]+;79.0216:[C5H4O-H]+;79.0549:[C6H8-H]+;83.048:[C5H5O+H]+H+;91.0541:[C7H8-H]+;92.0578:[C6H4N+H]+H+;103.0542:[C8H9-2H]+;105.0706:[C8H9]+;106.0728:[C7H6N+H]+H+;107.0722:[C7H9N]+;116.0585:[C8H7N-H]+;117.0696:[C9H10-H]+;118.0727:[C8H7N]+H+;119.0865:[C9H10]+H+;120.0805:[C8H7N+2H]+H+;144.0805:[C10H11N-H]+;146.0682:[C9H8NO]+ UHFFFAOYSA OPRAONAUWNNOOV 320.25341609263904 65.0395_29.2;79.0216_39.2;79.0549_29.2;83.048_31.5;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;116.0585_61.5;117.0696_999.0;118.0727_99.9;119.0865_43.8;120.0805_33.8;144.0805_58.4;146.0682_30.0 17 42 32 32_CNP0147036 0.7282469190345181 0.4048606166737645 InChI=1S/C10H11NO/c1-3-5-9-6-4-7-10(11-9)8(2)12/h3-4,6-7H,1,5H2,2H3 1773.0;843.0;1325.0;1573.0;348.0;1225.0;1325.0;1325.0;1325.0;696.0;1674.0;1574.0;1060.0;1160.0;1291.0;348.0;448.0 2 56.0491:c([C])([c])[n];65.0395:[C](=[C])[C][c][c];79.0216:[c][c][c][c][C]=O;79.0549:[C](=[C])[C][c][c][c];83.048:[c]([c])[c]C([C])=O;84.0447:C([C])(c([c])[n])=O;91.0541:[C](=[C])[C][c][c][c][c];92.0578:[c]1[c][c][c]nc1[C];103.0542:[C](=[C])[C][c][c][c][c][c];105.0706:[C](=[C])[C][c][c][c][c][c];106.0728:[C]([C])c1[c][c][c][c]n1;107.0722:[C]([C])c1[c][c][c][c]n1;116.0585:[c]1[c][c]c([C][C])nc1[C];118.0727:[C](=[C])[C]c1[c][c][c][c]n1;120.0805:[C](=[C])[C]c1[c][c][c][c]n1;144.0805:[C](=[C])[C]c1[c][c][c]c([C][C])n1;146.0682:[C](=[C])[C]c1[c][c][c]c([C]=O)n1 161.084063972 CNP0172116 C10H11NO 56.0491:[C3H3N+2H]+H+;65.0395:[C5H6-H]+;79.0216:[C5H3O]+;79.0549:[C6H7]+;83.048:[C5H5O+H]+H+;84.0447:[C4H4NO+H]+H+;91.0541:[C7H8-H]+;92.0578:[C6H5N]+H+;103.0542:[C8H8-H]+;105.0706:[C8H8]+H+;106.0728:[C7H6N+H]+H+;107.0722:[C7H6N+2H]+H+;116.0585:[C8H8N-2H]+;118.0727:[C8H8N]+;120.0805:[C8H8N+H]+H+;144.0805:[C10H11N-H]+;146.0682:[C9H8NO]+ UHFFFAOYSA DPTKJYGSCLBYDQ 276.0937858488728 56.0491_50.7;65.0395_29.2;79.0216_39.2;79.0549_29.2;83.048_31.5;84.0447_115.3;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;107.0722_25.4;116.0585_61.5;118.0727_99.9;120.0805_33.8;144.0805_58.4;146.0682_30.0 17 42 32 32_CNP0172116 0.7163032265303872 0.3864906356607574 InChI=1S/C10H11NO/c1-2-12-10(8-11)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3 1224.0;348.0;448.0;1572.0;348.0;808.0;708.0;808.0;1250.0;1450.0;1784.0;360.0;460.0 2 65.0395:[c]([c][c][c])[c];79.0549:[c]1[c][c][c][c][c]1;83.048:[C]([C])O[C][c][c];84.0447:[C]([C])O[C]C#N;89.0388:[c]1[c][c][c]c([c]1)[C];91.0541:[c]1[c][c][c]c([c]1)[C];92.0578:[c]1[c][c][c]c([c]1)[C];103.0542:[c]1[c][c][c]c([c]1)[C][C];105.0706:[c]1[c][c][c]c([c]1)[C][C];106.0728:[c]([c])c([c][c])[C]C#N;116.0585:[c]1[c][c][c]c([c]1)[C]C#N;118.0727:[c]1[c][c][c]c([c]1)[C]C#N;146.0682:[c]1[c][c][c]c([c]1)[C](C#N)O[C] 161.084063972 CNP0140613 C10H11NO 65.0395:[C5H5]+;79.0549:[C6H5+H]+H+;83.048:[C5H7O]+;84.0447:[C4H6NO]+;89.0388:[C7H6-H]+;91.0541:[C7H6]+H+;92.0578:[C7H6+H]+H+;103.0542:[C8H6]+H+;105.0706:[C8H6+2H]+H+;106.0728:[C7H5N+2H]+H+;116.0585:[C8H6N]+;118.0727:[C8H6N+H]+H+;146.0682:[C9H8NO]+ UHFFFAOYSA RTTFWOLWRMFSKA 263.56641866378567 65.0395_29.2;79.0549_29.2;83.048_31.5;84.0447_115.3;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;105.0706_353.5;106.0728_27.7;116.0585_61.5;118.0727_99.9;146.0682_30.0 13 42 32 32_CNP0140613 0.7139023472548568 0.3808970878430032 InChI=1S/C10H11NO/c1-2-11-9-6-4-3-5-8(9)7-10(11)12/h3-7,12H,2H2,1H3 1685.0;360.0;1836.0;2450.0;348.0;1936.0;2649.0;1325.0;1225.0;1325.0;1584.0;1786.0;1673.0;1773.0;765.0;1325.0;1225.0;808.0 2 56.0491:[C]([C])n[c];65.0395:[c]([c][c][c])[c];79.0216:c([c])([c][c][O])[c];79.0549:[c]([c][c][c][c])[c];83.048:[c]([c])[c][c][c][O];84.0447:[C]([C])nc([c])[O];89.0388:[c]1[c][c]c([c])[c][c]1;91.0541:[c]1[c][c]c([c])[c][c]1;92.0578:[C]([C])n1[c][c][c][c]1;103.0542:[c]1[c][c]c([c][c])[c][c]1;106.0728:[c]1[c][c][c]c([c]1)n[C];107.0722:[c]1[c][c][c]c([c]1)n[C];116.0585:[c]1[c][c]c2[c][c]nc2[c]1;118.0727:[C]([C])nc1[c][c][c][c][c]1;120.0805:[C]([C])nc1[c][c][c][c][c]1;127.0529:[c]1[c][c]c2[c][c]n([C])c2[c]1;144.0805:[C]([C])n1c2[c][c][c][c]c2[c][c]1;146.0682:[c]1[c][c]c2[c]c(n([C])c2[c]1)[O] 161.084063972 CNP0265807 C10H11NO 56.0491:[C3H4N+H]+H+;65.0395:[C5H4]+H+;79.0216:[C5H3O]+;79.0549:[C6H5+H]+H+;83.048:[C5H4O+2H]+H+;84.0447:[C4H7NO-H]+;89.0388:[C7H5]+;91.0541:[C7H5+H]+H+;92.0578:[C6H5N]+H+;103.0542:[C8H4+2H]+H+;106.0728:[C7H6N+H]+H+;107.0722:[C7H6N+2H]+H+;116.0585:[C8H4N+H]+H+;118.0727:[C8H9N-H]+;120.0805:[C8H9N]+H+;127.0529:[C9H6N-H]+;144.0805:[C10H9N]+H+;146.0682:[C9H8NO]+ UHFFFAOYSA DNEAIJBQFZFHAA 259.7519113253876 56.0491_50.7;65.0395_29.2;79.0216_39.2;79.0549_29.2;83.048_31.5;84.0447_115.3;89.0388_59.9;91.0541_999.0;92.0578_63.8;103.0542_41.5;106.0728_27.7;107.0722_25.4;116.0585_61.5;118.0727_99.9;120.0805_33.8;127.0529_76.8;144.0805_58.4;146.0682_30.0 18 42 32 32_CNP0265807 0.6831823300139656 0.2882795301249446 InChI=1S/C10H11NO/c1-2-6-10(12)11-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2,(H,11,12) 360.0;1224.0;1684.0;1784.0;712.0;405.0;708.0;305.0;808.0;1784.0;613.0;1172.0 2 65.0395:[c]([c][c][c])[c];79.0549:[c]1[c][c][c][c][c]1;84.0447:[C](=[C])[C]C(=[N])[O];92.0578:[c]1[c][c][c]c([c]1)[N];106.0728:[C](=[C])[C][C]=N[c][c][c];107.0722:[C](=[C])[C][C]=N[c][c][c];116.0585:[c]1[c][c][c]c([c]1)N=[C][C];118.0727:[c]1[c][c][c]c([c]1)N=[C][C];120.0805:[C](=[C])[C][C]=Nc([c][c])[c];127.0529:[c]1[c][c][c]c([c]1)N=[C][C][C];144.0805:[C](=[C])[C][C]=Nc1[c][c][c][c][c]1;146.0682:[c]1[c][c][c]c([c]1)N=C([C][C])[O] 161.084063972 CNP0211229 C10H11NO 65.0395:[C5H5]+;79.0549:[C6H5+H]+H+;84.0447:[C4H6NO]+;92.0578:[C6H5N]+H+;106.0728:[C7H6N+H]+H+;107.0722:[C7H6N+2H]+H+;116.0585:[C8H6N]+;118.0727:[C8H6N+H]+H+;120.0805:[C8H7N+2H]+H+;127.0529:[C9H7N-2H]+;144.0805:[C10H9N]+H+;146.0682:[C9H9NO-H]+ UHFFFAOYSA COUYSMBTUNHPFK 196.5915764018738 65.0395_29.2;79.0549_29.2;84.0447_115.3;92.0578_63.8;106.0728_27.7;107.0722_25.4;116.0585_61.5;118.0727_99.9;120.0805_33.8;127.0529_76.8;144.0805_58.4;146.0682_30.0 12 42 32 32_CNP0211229 0.6299243830240807 0.2328556885963651 InChI=1S/C10H11NO/c1-2-10(12)9-6-5-8-4-3-7-11(8)9/h2,5-6H,1,3-4,7H2 1574.0;843.0;1673.0;1325.0;712.0;1630.0;2342.0;1001.0;348.0;348.0;1291.0;1091.0;1191.0 2 56.0491:[C][C][C][n];65.0395:[C]([C])[c][c][c];79.0216:[C](=[C])C([c][c])=O;79.0549:[C]([C][C])[c][c][c];84.0447:[C](=[C])C([c][n])=O;92.0578:[C]([C])c1[c][c][c]n1;106.0728:[C]1[C][C]n2c1[c][c][c]2;107.0722:[C]1[C][C]n2c1[c][c][c]2;116.0585:[C]1[C][C]n2c1[c][c]c2[C];118.0727:[C]1[C][C]n2c1[c][c]c2[C];120.0805:[C]1[C][C]n2c1[c][c]c2[C];144.0805:[C](=[C])[C]c1[c][c]c2[C][C][C]n21;146.0682:[C]1[C][C]n2c1[c][c]c2C([C])=O 161.084063972 CNP0081832 C10H11NO 56.0491:[C3H6N]+;65.0395:[C5H6-H]+;79.0216:[C5H4O-H]+;79.0549:[C6H8-H]+;84.0447:[C4H3NO+2H]+H+;92.0578:[C6H6N]+;106.0728:[C7H8N]+;107.0722:[C7H8N]+H+;116.0585:[C8H8N-2H]+;118.0727:[C8H8N]+;120.0805:[C8H8N+H]+H+;144.0805:[C10H11N-H]+;146.0682:[C9H9NO-H]+ UHFFFAOYSA WDGGKRGJJOBJCZ 158.79541247851563 56.0491_50.7;65.0395_29.2;79.0216_39.2;79.0549_29.2;84.0447_115.3;92.0578_63.8;106.0728_27.7;107.0722_25.4;116.0585_61.5;118.0727_99.9;120.0805_33.8;144.0805_58.4;146.0682_30.0 13 42 32 32_CNP0081832 0.6104482730675342 0.2183588455419671 InChI=1S/C7H14O4/c1-4-10-6(3)11-5(2)7(8)9/h5-6H,4H2,1-3H3,(H,8,9)/p-1 808.0;460.0;348.0;360.0;460.0;360.0 2 89.0582:[C]([C])O[C]([C])[O];116.0585:[C]([C])(C(=O)[O-])O[C][C];118.0727:[C]([C])(C(=O)[O-])O[C][C];129.045:[C]([C])([C]=O)O[C]([C])O[C];144.0805:[C]([C])O[C]([C])O[C]([C])[C]=O;146.0682:[C]([C])(C(=O)[O-])O[C]([C])O[C] 161.08193247591 CNP0328273 C7H13O4- 89.0582:[C4H9O2]+;116.0585:[C5H8O3]+;118.0727:[C5H8O3+H]+H+;129.045:[C6H10O3-H]+;144.0805:[C7H13O3-H]+;146.0682:[C6H10O4]+ UHFFFAOYSA FRGRNGNKLISCCU 148.90932300251487 89.0582_29.2;116.0585_61.5;118.0727_99.9;129.045_33.8;144.0805_58.4;146.0682_30.0 6 42 32 32_CNP0328273 0.5941540901828312 1.0 InChI=1S/C8H9NO/c1-7-4-2-3-5-8(7)9-6-10/h2-6H,1H3,(H,9,10) 1224.0;360.0;448.0;348.0;1629.0;1324.0;305.0;305.0;405.0 2 39.0236:[c]([c])[c];63.023:[c]([c][c])[c][c];65.0389:[c][c][c][c][C];91.0543:[c]1[c][c]c([C])[c][c]1;92.0574:[c]1[c][c]c([C])[c][c]1;93.0688:[c]1[c][c]c([C])[c][c]1;118.0663:[c]1[c][c]c([C])c([c]1)N=[C];119.048:[c]1[c][c][c]c([c]1)N=[C][O];120.0412:[c]1[c][c][c]c([c]1)N=[C][O] 135.068413908 CNP0055612 C8H9NO 39.0236:[C3H3]+;63.023:[C5H4-H]+;65.0389:[C5H6-H]+;91.0543:[C7H7]+;92.0574:[C7H7]+H+;93.0688:[C7H7+H]+H+;118.0663:[C8H7N]+H+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA ZXTLGJAARBNQGK 222.20885021453236 39.0236_5.4;63.023_4.8;65.0389_30.7;91.0543_999.0;92.0574_61.5;93.0688_6.7;118.0663_30.7;119.048_6.3;120.0412_10.2 9 20 1254 1254_CNP0055612 0.762045737512026 0.9927021366340504 InChI=1S/C8H9NO/c1-2-3-4-5-6-7-8(9)10/h2-3H2,1H3,(H2,9,10) 696.0;360.0;448.0;348.0;696.0;896.0;1061.0;348.0;348.0;448.0 2 39.0236:C([C])#[C];63.023:C([C])#CC#[C];65.0389:C([C])#CC#[C];79.0214:C(#[C])C#C[C][O];91.0543:[C]([C])[C]C#CC#[C];92.0574:[C]([C])[C]C#CC#[C];93.0688:[C]([C])[C]C#CC#[C];118.0663:[C]([C])[C]C#CC#C[C]=[N];119.048:[C]([C])C#CC#CC(=[N])[O];120.0412:[C]([C])C#CC#CC(=[N])[O] 135.068413908 CNP0403913 C8H9NO 39.0236:[C3H2]+H+;63.023:[C5H2]+H+;65.0389:[C5H2+2H]+H+;79.0214:[C5HO+H]+H+;91.0543:[C7H7]+;92.0574:[C7H7]+H+;93.0688:[C7H7+H]+H+;118.0663:[C8H7N]+H+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA NOLVHUDYFSBRFF 220.58720038696188 39.0236_5.4;63.023_4.8;65.0389_30.7;79.0214_25.0;91.0543_999.0;92.0574_61.5;93.0688_6.7;118.0663_30.7;119.048_6.3;120.0412_10.2 10 20 1254 1254_CNP0403913 0.728334104532072 0.9845136660205434 InChI=1S/C8H9NO/c1-7-2-4-8(5-3-7)6-9-10/h2-6,10H,1H3 1324.0;222.0;448.0;348.0;1672.0;1324.0;348.0;348.0;448.0 2 39.0236:[c]([C])[c];63.023:[c][c][c][c][c];65.0389:[c][c]c([C])[c];91.0543:[c]1[c]c([C])[c][c][c]1;92.0574:[c]1[c]c([C])[c][c][c]1;93.0688:[c]1[c]c([C])[c][c][c]1;118.0663:[c]1[c]c([C])[c][c]c1[C]=[N];119.048:[c]1[c][c][c][c]c1[C]=N[O];120.0412:[c]1[c][c][c][c]c1[C]=N[O] 135.068413908 CNP0256781 C8H9NO 39.0236:[C3H4-H]+;63.023:[C5H4-H]+;65.0389:[C5H6-H]+;91.0543:[C7H7]+;92.0574:[C7H7]+H+;93.0688:[C7H7+H]+H+;118.0663:[C8H7N]+H+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA SRNDYVBEUZSFEZ 218.76764974691903 39.0236_5.4;63.023_4.8;65.0389_30.7;91.0543_999.0;92.0574_61.5;93.0688_6.7;118.0663_30.7;119.048_6.3;120.0412_10.2 9 20 1254 1254_CNP0256781 0.7558545335630159 0.9773371314872624 InChI=1S/C8H9NO/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H2,9,10) 1224.0;360.0;448.0;348.0;1672.0;1324.0;1937.0;348.0;348.0;448.0 2 39.0236:[c][c][c];63.023:[c]([c][c])[c][c];65.0389:[c]([c])c([C])[c];79.0214:[c]([c])c([c])[C][O];91.0543:[c]1[c][c][c][c]c1[C];92.0574:[c]1[c][c][c][c]c1[C];93.0688:[c]1[c][c][c][c]c1[C];118.0663:[c]1[c][c]c([c]c1[C])[C]=[N];119.048:[c]1[c][c]c([c][c]1)C(=[N])[O];120.0412:[c]1[c][c]c([c][c]1)C(=[N])[O] 135.068413908 CNP0150793 C8H9NO 39.0236:[C3H3]+;63.023:[C5H4-H]+;65.0389:[C5H6-H]+;79.0214:[C5H4O-H]+;91.0543:[C7H7]+;92.0574:[C7H7]+H+;93.0688:[C7H7+H]+H+;118.0663:[C8H7N]+H+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA WGRPQCFFBRDZFV 217.1729602597538 39.0236_5.4;63.023_4.8;65.0389_30.7;79.0214_25.0;91.0543_999.0;92.0574_61.5;93.0688_6.7;118.0663_30.7;119.048_6.3;120.0412_10.2 10 20 1254 1254_CNP0150793 0.7496711853959218 0.9643966904272158 InChI=1S/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10) 1324.0;2167.0;843.0;305.0;348.0;1672.0;1324.0;1529.0;348.0;348.0;448.0 2 39.0236:[c]([C])[c];63.023:[c][c][c][c][c];65.0389:[c][c]c([C])[c];79.0214:[c]([c])c([c])[C]=O;91.0543:[c]1[c]c([C])[c][c][c]1;92.0574:[c]1[c]c([C])[c][c][c]1;93.0688:[c]1[c]c([C])[c][c][c]1;109.1:[c]([c][c][C])c([c])[C][N];118.0663:[c]1[c]c([C])[c][c]c1[C][N];119.048:[c]1[c]c([C])[c][c]c1[C]=O;120.0412:[c]1[c][c][c][c]c1C([N])=O 135.068413908 CNP0158656 C8H9NO 39.0236:[C3H4-H]+;63.023:[C5H4-H]+;65.0389:[C5H6-H]+;79.0214:[C5H2O]+H+;91.0543:[C7H7]+;92.0574:[C7H7]+H+;93.0688:[C7H7+H]+H+;109.1:[C7H8N+2H]+H+;118.0663:[C8H9N-H]+;119.048:[C8H6O]+H+;120.0412:[C7H6NO]+ UHFFFAOYSA UHBGYFCCKRAEHA 214.2974797305319 39.0236_5.4;63.023_4.8;65.0389_30.7;79.0214_25.0;91.0543_999.0;92.0574_61.5;93.0688_6.7;109.1_4.8;118.0663_30.7;119.048_6.3;120.0412_10.2 11 20 1254 1254_CNP0158656 0.7673059962742499 0.9064397774174998 InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10) 1224.0;360.0;713.0;1672.0;1224.0;2037.0;348.0;348.0;448.0 2 39.0236:[c]([c])[c];63.023:[c]([c])[c][c][c];65.0389:[c]([c][c][c])[c];79.0214:[c]([c])[c][C][C][O];91.0543:[c]1[c][c][c]c([c]1)[C];92.0574:[c]1[c][c][c]c([c]1)[C];93.0688:[c]1[c][c][c]c([c]1)[C];118.0663:[c]1[c][c][c]c([c]1)[C][C]=[N];119.048:[c]1[c][c][c]c([c]1)[C][C][O] 135.068413908 CNP0212090 C8H9NO 39.0236:[C3H3]+;63.023:[C5H4-H]+;65.0389:[C5H5]+;79.0214:[C5H5O-2H]+;91.0543:[C7H7]+;92.0574:[C7H7]+H+;93.0688:[C7H7+H]+H+;118.0663:[C8H7N]+H+;119.048:[C8H8O-H]+ UHFFFAOYSA LSBDFXRDZJMBSC 201.41894072865924 39.0236_5.4;63.023_4.8;65.0389_30.7;79.0214_25.0;91.0543_999.0;92.0574_61.5;93.0688_6.7;118.0663_30.7;119.048_6.3 9 20 1254 1254_CNP0212090 1.0 0.896203770484586 InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10) 1224.0;360.0;1672.0;1224.0;305.0;305.0;405.0 2 39.0236:[c]([c])[c];63.023:[c]([c])[c][c][c];65.0389:[c]([c][c][c])[c];91.0543:[c]1[c][c][c]c([c]1)[C];92.0574:[c]1[c][c][c]c([c]1)[C];93.0688:[c]1[c][c][c]c([c]1)[C];118.0663:[c]1[c][c][c]c([c]1)[C]N=[C] 135.068413908 CNP0021384 C8H9NO 39.0236:[C3H3]+;63.023:[C5H4-H]+;65.0389:[C5H5]+;91.0543:[C7H7]+;92.0574:[C7H7]+H+;93.0688:[C7H7+H]+H+;118.0663:[C8H7N]+H+ UHFFFAOYSA IIBOGKHTXBPGEI 199.1444093973085 39.0236_5.4;63.023_4.8;65.0389_30.7;91.0543_999.0;92.0574_61.5;93.0688_6.7;118.0663_30.7 7 20 1254 1254_CNP0021384 0.7307460360464879 0.8809000925840266 InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2 1224.0;222.0;1672.0;1224.0;348.0;348.0;448.0 2 39.0236:[c]([c])[c];63.023:[c]([c])[c][c][c];65.0389:[c]([c][c][c])[c];91.0543:[c]1[c][c][c]c([c]1)[C];92.0574:[c]1[c][c][c]c([c]1)[C];93.0688:[c]1[c][c][c]c([c]1)[C];118.0663:[c]1[c][c][c]c([c]1)[C][C]=[N] 135.068413908 CNP0114756 C8H9NO 39.0236:[C3H3]+;63.023:[C5H4-H]+;65.0389:[C5H5]+;91.0543:[C7H7]+;92.0574:[C7H7]+H+;93.0688:[C7H7+H]+H+;118.0663:[C8H7N]+H+ UHFFFAOYSA CXISHLWVCSLKOJ 195.7437967269716 39.0236_5.4;63.023_4.8;65.0389_30.7;91.0543_999.0;92.0574_61.5;93.0688_6.7;118.0663_30.7 7 20 1254 1254_CNP0114756 0.7718905360833506 0.6924389459237796 InChI=1S/C8H9NO/c1-7(9-10)8-5-3-2-4-6-8/h2-6,10H,1H3 1224.0;222.0;448.0;348.0;1672.0;1224.0;1061.0;1161.0;1937.0 2 39.0236:[c]([c])[c];63.023:[c]([c])[c][c][c];65.0389:[c]([c][c][c])[c];91.0543:[c]1[c][c][c]c([c]1)[C];92.0574:[c]1[c][c][c]c([c]1)[C];93.0688:[c]([c])c([c][c])[C][C];118.0663:[c]1[c][c][c]c([c]1)C([C])=[N];119.048:[c]1[c][c][c]c([c]1)[C]=N[O];120.0412:[c]1[c][c][c]c([c]1)[C]=N[O] 135.068413908 CNP0218225 C8H9NO 39.0236:[C3H3]+;63.023:[C5H4-H]+;65.0389:[C5H5]+;91.0543:[C7H5+H]+H+;92.0574:[C7H5+2H]+H+;93.0688:[C7H7+H]+H+;118.0663:[C8H7N]+H+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA JHNRZXQVBKRYKN 153.8660620174858 39.0236_5.4;63.023_4.8;65.0389_30.7;91.0543_999.0;92.0574_61.5;93.0688_6.7;118.0663_30.7;119.048_6.3;120.0412_10.2 9 20 1254 1254_CNP0218225 0.7062727821228604 0.6742347776200024 InChI=1S/C8H9NO/c1-9-7-5-3-2-4-6-8(7)10/h2-6H,1H3,(H,9,10) 960.0;796.0;843.0;1060.0;405.0;305.0;1265.0;960.0;796.0;1148.0;1001.0 2 39.0236:[c]([c])[c];44.0512:[N]([C])[c];63.023:[c]([c][c])[c][c];65.0389:[c]([c][c][c])[c];79.0214:[c][c][c][c]c=O;91.0543:[c]1[c][c][c][c][c][c]1;92.0574:[c]([c][c][c])[c][c][N];109.1:[c]([c][c][c])[c][c][N][C];118.0663:[c]1[c][c][c][c]c([c]1)[N][C];119.048:[c]1[c][c][c]c(c([c]1)[N])=O;120.0412:[c]1[c][c][c]c(c([c]1)[N])=O 135.068413908 CNP0365343 C8H9NO 39.0236:[C3H3]+;44.0512:[C2H4N+H]+H+;63.023:[C5H3]+;65.0389:[C5H5]+;79.0214:[C5H4O-H]+;91.0543:[C7H5+H]+H+;92.0574:[C6H6N]+;109.1:[C7H9N+H]+H+;118.0663:[C8H9N-H]+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA TXBMDOHFGIBHMU 149.82093470959165 39.0236_5.4;44.0512_5.6;63.023_4.8;65.0389_30.7;79.0214_25.0;91.0543_999.0;92.0574_61.5;109.1_4.8;118.0663_30.7;119.048_6.3;120.0412_10.2 11 20 1254 1254_CNP0365343 0.6188500659185361 0.6739917377407773 InChI=1S/C8H9NO/c1-6(10)8-4-2-3-7(8)5-9/h2-4H2,1H3 1408.0;843.0;448.0;348.0;796.0;1244.0;1291.0;348.0;1091.0 2 39.0236:[C]([C])[C];65.0389:[C]1[C][C][C]=[C]1;79.0214:C([C])([C]=[C][C])=O;91.0543:[C]1[C][C]C([C][C])=[C]1;92.0574:[C]1[C][C][C]=C1C#N;93.0688:[C]1[C][C]C([C][C])=[C]1;118.0663:[C]1[C][C]C([C][C])=C1C#N;119.048:[C]1[C][C]C([C]=O)=C1C#N;120.0412:[C]1[C][C]C([C]=O)=C1C#N 135.068413908 CNP0323286 C8H9NO 39.0236:[C3H4-H]+;65.0389:[C5H6-H]+;79.0214:[C5H5O-2H]+;91.0543:[C7H9-2H]+;92.0574:[C6H6N]+;93.0688:[C7H9]+;118.0663:[C8H9N-H]+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA XUIOSJGILYQPSE 149.76692909747274 39.0236_5.4;65.0389_30.7;79.0214_25.0;91.0543_999.0;92.0574_61.5;93.0688_6.7;118.0663_30.7;119.048_6.3;120.0412_10.2 9 20 1254 1254_CNP0323286 0.6126659591673855 0.6672008947611856 InChI=1S/C8H9NO/c1-9-8-5-3-2-4-7(8)6-10/h2-6,9H,1H3 1224.0;2167.0;843.0;1324.0;405.0;305.0;1529.0;1572.0;1324.0;1148.0;653.0 2 39.0236:[c]([c])[c];44.0512:[N]([C])[c];63.023:[c]([c][c])[c][c];65.0389:[c]([c][c][c])[c];79.0214:[c][c][c][c][C]=O;91.0543:[c]1[c][c]c([C])[c][c]1;92.0574:[c]1[c][c][c]c([c]1)[N];109.1:[c]([c])c(c([c])[C])[N][C];118.0663:[c]1[c][c]c([C])c([c]1)[N][C];119.048:[c]1[c][c]c([C]=O)c([c]1)[N];120.0412:[c]1[c][c]c([C]=O)c([c]1)[N] 135.068413908 CNP0169354 C8H9NO 39.0236:[C3H3]+;44.0512:[C2H4N+H]+H+;63.023:[C5H3]+;65.0389:[C5H4]+H+;79.0214:[C5H4O-H]+;91.0543:[C7H5+H]+H+;92.0574:[C6H5N]+H+;109.1:[C7H8N+2H]+H+;118.0663:[C8H9N-H]+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA LIZGLUQDMOJDMM 148.25794368699025 39.0236_5.4;44.0512_5.6;63.023_4.8;65.0389_30.7;79.0214_25.0;91.0543_999.0;92.0574_61.5;109.1_4.8;118.0663_30.7;119.048_6.3;120.0412_10.2 11 20 1254 1254_CNP0169354 0.6468550912307608 0.6668643384236197 InChI=1S/C8H9NO/c1-9-8-4-2-7(6-10)3-5-8/h2-6,9H,1H3 1572.0;2167.0;843.0;1324.0;405.0;305.0;1529.0;1572.0;1324.0;1148.0;653.0 2 39.0236:[c]([c])[c];44.0512:[N]([C])[c];63.023:[c]([c])[c][c][c];65.0389:[c][c][c][c][c];79.0214:[c][c]c([c])[C]=O;91.0543:[c]1[c]c([c][c][c]1)[C];92.0574:[c]1[c][c][c][c]c1[N];109.1:[c]([c][c][C])c([c])[N][C];118.0663:[c]1[c]c([c][c]c1[N][C])[C];119.048:[c]1[c]c([c][c]c1[N])[C]=O;120.0412:[c]1[c]c([c][c]c1[N])[C]=O 135.068413908 CNP0246789 C8H9NO 39.0236:[C3H2]+H+;44.0512:[C2H4N+H]+H+;63.023:[C5H3]+;65.0389:[C5H4]+H+;79.0214:[C5H4O-H]+;91.0543:[C7H5+H]+H+;92.0574:[C6H5N]+H+;109.1:[C7H8N+2H]+H+;118.0663:[C8H9N-H]+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA ZRKUQAXOMUSPEH 148.18315789018732 39.0236_5.4;44.0512_5.6;63.023_4.8;65.0389_30.7;79.0214_25.0;91.0543_999.0;92.0574_61.5;109.1_4.8;118.0663_30.7;119.048_6.3;120.0412_10.2 11 20 1254 1254_CNP0246789 0.6458533133036842 0.6335157643018473 InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3 1224.0;2167.0;843.0;305.0;348.0;1529.0;1572.0;1529.0;1967.0;348.0;2067.0 2 39.0236:[c]([c])[c];63.023:[c]([c][c])[c][c];65.0389:[c]([c][c][c])[c];79.0214:C([C])(c([c])[c])=O;91.0543:[c]([c][c][c][C][C])[c];92.0574:[c]1[c][c][c]c([c]1)[N];93.0688:[c]([c][c][c][C][C])[c];109.1:[c]([c])c(c([c])[C][C])[N];118.0663:[c]1[c][c]c([C][C])c([c]1)[N];119.048:[c]1[c][c]c(C([C])=O)[c][c]1;120.0412:[c]1[c][c]c([C]=O)c([c]1)[N] 135.068413908 CNP0264435 C8H9NO 39.0236:[C3H3]+;63.023:[C5H3]+;65.0389:[C5H4]+H+;79.0214:[C5H3O]+;91.0543:[C7H7]+;92.0574:[C6H6N]+;93.0688:[C7H7+H]+H+;109.1:[C7H8N+2H]+H+;118.0663:[C8H9N-H]+;119.048:[C8H6O]+H+;120.0412:[C7H6NO]+ UHFFFAOYSA GTDQGKWDWVUKTI 140.77280957829416 39.0236_5.4;63.023_4.8;65.0389_30.7;79.0214_25.0;91.0543_999.0;92.0574_61.5;93.0688_6.7;109.1_4.8;118.0663_30.7;119.048_6.3;120.0412_10.2 11 20 1254 1254_CNP0264435 0.7176820116958998 0.6328591133064979 InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3 1572.0;2167.0;843.0;305.0;348.0;1529.0;1572.0;1572.0;1967.0;348.0;2067.0 2 39.0236:[c]([c])[c];63.023:[c]([c])[c][c][c];65.0389:[c][c][c][c][c];79.0214:[c][c]c([c])[C]=O;91.0543:[c][c]c([c][c])[C][C];92.0574:[c]1[c][c][c][c]c1[N];93.0688:[c][c]c([c][c])[C][C];109.1:[c]([c][c][C][C])c([c])[N];118.0663:[c]1[c]c([c][c]c1[N])[C][C];119.048:[c]1[c]c([c][c][c]1)C([C])=O;120.0412:[c]1[c]c([c][c]c1[N])[C]=O 135.068413908 CNP0127987 C8H9NO 39.0236:[C3H2]+H+;63.023:[C5H3]+;65.0389:[C5H4]+H+;79.0214:[C5H3O]+;91.0543:[C7H7]+;92.0574:[C6H6N]+;93.0688:[C7H7+H]+H+;109.1:[C7H8N+2H]+H+;118.0663:[C8H9N-H]+;119.048:[C8H6O]+H+;120.0412:[C7H6NO]+ UHFFFAOYSA GPRYKVSEZCQIHD 140.62689591562534 39.0236_5.4;63.023_4.8;65.0389_30.7;79.0214_25.0;91.0543_999.0;92.0574_61.5;93.0688_6.7;109.1_4.8;118.0663_30.7;119.048_6.3;120.0412_10.2 11 20 1254 1254_CNP0127987 0.7233394036334215 0.6198336184823975 InChI=1S/C8H9NO/c1-6-3-4-9-8(5-6)7(2)10/h3-5H,1-2H3 1324.0;2167.0;843.0;448.0;348.0;1773.0;1325.0;1673.0;2068.0;348.0;1968.0 2 39.0236:[c]([C])[c];63.023:c([C])([c])[c][c];65.0389:[c][c]c([C])[c];79.0214:[c][c][c]C([C])=O;91.0543:c([C])([c])[c][c][C][C];92.0574:[c]1[c]c([C])[c][c]n1;93.0688:c([C])([c])[c][c][C][C];109.1:[c]([C])[c]c([C][C])n[c];118.0663:[c]1[c]c([C])[c]c([C][C])n1;119.048:[c]1[c][c][c]c(C([C])=O)n1;120.0412:[c]1[c][c][c]c(C([C])=O)n1 135.068413908 CNP0106773 C8H9NO 39.0236:[C3H4-H]+;63.023:[C5H5-2H]+;65.0389:[C5H6-H]+;79.0214:[C5H4O-H]+;91.0543:[C7H8-H]+;92.0574:[C6H6N]+;93.0688:[C7H8]+H+;109.1:[C7H8N+2H]+H+;118.0663:[C8H9N-H]+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA HRVQMQWVGKYDCF 137.73251568728665 39.0236_5.4;63.023_4.8;65.0389_30.7;79.0214_25.0;91.0543_999.0;92.0574_61.5;93.0688_6.7;109.1_4.8;118.0663_30.7;119.048_6.3;120.0412_10.2 11 20 1254 1254_CNP0106773 0.6239056264469276 0.6190229607042775 InChI=1S/C8H9NO/c1-6-8(7(2)10)4-3-5-9-6/h3-5H,1-2H3 1225.0;2167.0;843.0;448.0;348.0;1773.0;1573.0;1573.0;2068.0;348.0;1968.0 2 39.0236:[c][c][c];63.023:[c]([c])[c][c][C];65.0389:[c]([c])[c][c][C];79.0214:[c]([c][c])[c][C]=O;91.0543:[c]([c])c([c][C])[C][C];92.0574:[c]1[c][c]nc([C])[c]1;93.0688:[c]([c])c([c][C])[C][C];109.1:c([C])(c([c])[C][C])n[c];118.0663:[c]1[c][c]nc([C])c1[C][C];119.048:[c]1[c][c]n[c]c1C([C])=O;120.0412:[c]1[c][c]n[c]c1C([C])=O 135.068413908 CNP0150212 C8H9NO 39.0236:[C3H3]+;63.023:[C5H5-2H]+;65.0389:[C5H5]+;79.0214:[C5H3O]+;91.0543:[C7H8-H]+;92.0574:[C6H6N]+;93.0688:[C7H8]+H+;109.1:[C7H8N+2H]+H+;118.0663:[C8H9N-H]+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA NNBYTRDSKTZTGA 137.55238035449315 39.0236_5.4;63.023_4.8;65.0389_30.7;79.0214_25.0;91.0543_999.0;92.0574_61.5;93.0688_6.7;109.1_4.8;118.0663_30.7;119.048_6.3;120.0412_10.2 11 20 1254 1254_CNP0150212 0.6206955144644359 0.6189131670729979 InChI=1S/C8H9NO/c1-6-5-8(7(2)10)3-4-9-6/h3-5H,1-2H3 1325.0;2167.0;843.0;448.0;348.0;1773.0;1573.0;1573.0;2068.0;348.0;1968.0 2 39.0236:[c]([C])[c];63.023:[c]([C])[c][c][c];65.0389:[c]([C])[c][c][c];79.0214:[c][c]c([c])[C]=O;91.0543:[c]([C])[c]c([c])[C][C];92.0574:[c]1[c][c][c]c([C])n1;93.0688:[c]([C])[c]c([c])[C][C];109.1:c([C])([c][c][C][C])n[c];118.0663:[c]1[c]c([c]c([C])n1)[C][C];119.048:[c]1[c]c([c][c]n1)C([C])=O;120.0412:[c]1[c]c([c][c]n1)C([C])=O 135.068413908 CNP0130309 C8H9NO 39.0236:[C3H4-H]+;63.023:[C5H5-2H]+;65.0389:[C5H5]+;79.0214:[C5H3O]+;91.0543:[C7H8-H]+;92.0574:[C6H6N]+;93.0688:[C7H8]+H+;109.1:[C7H8N+2H]+H+;118.0663:[C8H9N-H]+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA NIGBUKPEJHINOG 137.5279832379256 39.0236_5.4;63.023_4.8;65.0389_30.7;79.0214_25.0;91.0543_999.0;92.0574_61.5;93.0688_6.7;109.1_4.8;118.0663_30.7;119.048_6.3;120.0412_10.2 11 20 1254 1254_CNP0130309 0.6214294176215578 0.6189131670729979 InChI=1S/C8H9NO/c1-6-3-4-8(5-9-6)7(2)10/h3-5H,1-2H3 1325.0;2167.0;843.0;448.0;348.0;1773.0;1573.0;1573.0;2068.0;348.0;1968.0 2 39.0236:[c]([C])[c];63.023:[c]([c][c][C])[c];65.0389:[c]([c][c][C])[c];79.0214:[c]([c])c([c])[C]=O;91.0543:[c]([c][c][C])[c][C][C];92.0574:[c]1[c]c([C])n[c][c]1;93.0688:[c]([c][c][C])[c][C][C];109.1:[c]([C])n[c]c([c])[C][C];118.0663:[c]1[c]c([C])n[c]c1[C][C];119.048:[c]1[c][c]n[c]c1C([C])=O;120.0412:[c]1[c][c]n[c]c1C([C])=O 135.068413908 CNP0135801 C8H9NO 39.0236:[C3H4-H]+;63.023:[C5H5-2H]+;65.0389:[C5H5]+;79.0214:[C5H3O]+;91.0543:[C7H8-H]+;92.0574:[C6H6N]+;93.0688:[C7H8]+H+;109.1:[C7H8N+2H]+H+;118.0663:[C8H9N-H]+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA PVRYOKQFLBSILA 137.5279832379256 39.0236_5.4;63.023_4.8;65.0389_30.7;79.0214_25.0;91.0543_999.0;92.0574_61.5;93.0688_6.7;109.1_4.8;118.0663_30.7;119.048_6.3;120.0412_10.2 11 20 1254 1254_CNP0135801 0.6213617524445423 0.6182245024918512 InChI=1S/C8H9NO/c1-6-3-4-9-5-8(6)7(2)10/h3-5H,1-2H3 1324.0;2167.0;843.0;448.0;348.0;1773.0;1573.0;1672.0;2068.0;348.0;1968.0 2 39.0236:[c]([C])[c];63.023:c([C])([c])[c][c];65.0389:c([C])([c])[c][c];79.0214:[c]([c])[c]C([C])=O;91.0543:c([C])([c])c([c])[C][C];92.0574:[c]1[c]c([C])[c][c]n1;93.0688:c([C])([c])c([c])[C][C];109.1:[c]([C])c([c]n[c])[C][C];118.0663:[c]1[c]c([C])c([c]n1)[C][C];119.048:[c]1[c][c]c([c]n1)C([C])=O;120.0412:[c]1[c][c]c([c]n1)C([C])=O 135.068413908 CNP0220710 C8H9NO 39.0236:[C3H4-H]+;63.023:[C5H5-2H]+;65.0389:[C5H5]+;79.0214:[C5H4O-H]+;91.0543:[C7H8-H]+;92.0574:[C6H6N]+;93.0688:[C7H8]+H+;109.1:[C7H8N+2H]+H+;118.0663:[C8H9N-H]+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA LCEINQHGZAFADC 137.37495587316553 39.0236_5.4;63.023_4.8;65.0389_30.7;79.0214_25.0;91.0543_999.0;92.0574_61.5;93.0688_6.7;109.1_4.8;118.0663_30.7;119.048_6.3;120.0412_10.2 11 20 1254 1254_CNP0220710 0.6186174210732293 0.6182234653066631 InChI=1S/C8H9NO/c1-6-5-9-4-3-8(6)7(2)10/h3-5H,1-2H3 1325.0;2167.0;843.0;448.0;348.0;1773.0;1573.0;1672.0;2068.0;348.0;1968.0 2 39.0236:[c]([C])[c];63.023:c([C])([c])[c][c];65.0389:c([C])([c])[c][c];79.0214:C([C])(c([c])[c])=O;91.0543:c([C])([c])c([c])[C][C];92.0574:[c]1[c][c]c([C])[c]n1;93.0688:c([C])([c])c([c])[C][C];109.1:c([C])([c]n[c])[c][C][C];118.0663:[c]1[c]c(c([C])[c]n1)[C][C];119.048:[c]1[c]c([c][c]n1)C([C])=O;120.0412:[c]1[c]c([c][c]n1)C([C])=O 135.068413908 CNP0324619 C8H9NO 39.0236:[C3H4-H]+;63.023:[C5H5-2H]+;65.0389:[C5H5]+;79.0214:[C5H4O-H]+;91.0543:[C7H8-H]+;92.0574:[C6H6N]+;93.0688:[C7H8]+H+;109.1:[C7H8N+2H]+H+;118.0663:[C8H9N-H]+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA MWTAIRKNMHLZBS 137.37472540143742 39.0236_5.4;63.023_4.8;65.0389_30.7;79.0214_25.0;91.0543_999.0;92.0574_61.5;93.0688_6.7;109.1_4.8;118.0663_30.7;119.048_6.3;120.0412_10.2 11 20 1254 1254_CNP0324619 0.619239410061018 0.5961410587197044 InChI=1S/C8H9NO/c1-6-3-4-8(7(2)10)9-5-6/h3-5H,1-2H3 1324.0;2167.0;843.0;448.0;348.0;1773.0;1325.0;2068.0;348.0;1968.0 2 39.0236:[c]([C])[c];63.023:[c]([c][c][C])[c];65.0389:[c][c]c([C])[c];91.0543:[c]([c][c][C])[c][C][C];92.0574:[c]1[c]c([C])[c]n[c]1;93.0688:[c]([c][c][C])[c][C][C];109.1:[c]([C])[c]nc([c])[C][C];118.0663:[c]1[c]c([C])[c]nc1[C][C];119.048:[c]1[c][c][c]nc1C([C])=O;120.0412:[c]1[c][c][c]nc1C([C])=O 135.068413908 CNP0046782 C8H9NO 39.0236:[C3H4-H]+;63.023:[C5H5-2H]+;65.0389:[C5H6-H]+;91.0543:[C7H8-H]+;92.0574:[C6H6N]+;93.0688:[C7H8]+H+;109.1:[C7H8N+2H]+H+;118.0663:[C8H9N-H]+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA SBFBKLLKNHMBOH 132.46781922377951 39.0236_5.4;63.023_4.8;65.0389_30.7;91.0543_999.0;92.0574_61.5;93.0688_6.7;109.1_4.8;118.0663_30.7;119.048_6.3;120.0412_10.2 10 20 1254 1254_CNP0046782 0.6160746441869955 0.5829879017824546 InChI=1S/C8H9NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-2,5,9-10H,3-4H2 1572.0;360.0;653.0;710.0;753.0;2034.0;1834.0;1629.0;1834.0;1213.0;1934.0 2 39.0236:[c]([C])[c];44.0512:[C]([C])[N];63.023:[C][C][c][c][c];65.0389:[C][C][c][c][c];79.0214:[c]([c]c([c])[O])[c];91.0543:[c]([c])[c]c([C][C])[c];92.0574:[c]1[c][c][c][c]c1[N];93.0688:[c]([c])[c]c([C][C])[c];118.0663:[c]1[c][c][c]c2[C][C][N]c12;119.048:[c]1[c]c([c]c([C][C])[c]1)[O];120.0412:[c]1[c]c([c]c([C])c1[N])[O] 135.068413908 CNP0290349 C8H9NO 39.0236:[C3H3]+;44.0512:[C2H5N]+H+;63.023:[C5H5-2H]+;65.0389:[C5H5]+;79.0214:[C5H4O-H]+;91.0543:[C7H7]+;92.0574:[C6H3N+2H]+H+;93.0688:[C7H7+H]+H+;118.0663:[C8H7N]+H+;119.048:[C8H8O-H]+;120.0412:[C7H7NO-H]+ UHFFFAOYSA MPCXQPXCYDDJSR 129.54507134406194 39.0236_5.4;44.0512_5.6;63.023_4.8;65.0389_30.7;79.0214_25.0;91.0543_999.0;92.0574_61.5;93.0688_6.7;118.0663_30.7;119.048_6.3;120.0412_10.2 11 20 1254 1254_CNP0290349 0.6546261207962585 0.5786505598391861 InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2 1224.0;2167.0;843.0;1191.0;305.0;1672.0;1224.0;1529.0;1191.0;1291.0 2 39.0236:[c]([c])[c];44.0512:[C][C][N];63.023:[c]([c])[c][c][c];65.0389:[c]([c][c][c])[c];79.0214:[c]([c])[c]C([C])=O;91.0543:[c]1[c][c][c]c([c]1)[C];92.0574:[c]1[c][c][c]c([c]1)[C];109.1:[c]([c])c([c][c])[C][C][N];118.0663:[c]1[c][c][c]c([c]1)[C][C][N];119.048:[c]1[c][c][c]c([c]1)C([C])=O 135.068413908 CNP0357301 C8H9NO 39.0236:[C3H3]+;44.0512:[C2H4N+H]+H+;63.023:[C5H4-H]+;65.0389:[C5H5]+;79.0214:[C5H3O]+;91.0543:[C7H5+H]+H+;92.0574:[C7H5+2H]+H+;109.1:[C7H8N+2H]+H+;118.0663:[C8H9N-H]+;119.048:[C8H6O]+H+ UHFFFAOYSA HEQOJEGTZCTHCF 128.581275577861 39.0236_5.4;44.0512_5.6;63.023_4.8;65.0389_30.7;79.0214_25.0;91.0543_999.0;92.0574_61.5;109.1_4.8;118.0663_30.7;119.048_6.3 10 20 1254 1254_CNP0357301 0.7170220005599063 0.5701543983050537 InChI=1S/C8H9NO/c1-2-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3 1225.0;2167.0;843.0;448.0;348.0;1674.0;1574.0;1573.0;2068.0;1191.0;1968.0 2 39.0236:[c][c][c];63.023:[c]([c][c])[c][c];65.0389:[c]([c][c])[c][c];79.0214:[c]([c])c([c])[C]=O;91.0543:[C]([C])[C]c([c][c])[c];92.0574:[c]1[c][c]n[c]c1[C];93.0688:[C]([C])[C]c([c][c])[c];109.1:[C]([C])[C]c([c])[c]n[c];118.0663:[C]([C])[C]c1[c][c][c]n[c]1;119.048:[c]1[c][c]n[c]c1C([C])=O;120.0412:[c]1[c][c]n[c]c1C([C])=O 135.068413908 CNP0114571 C8H9NO 39.0236:[C3H3]+;63.023:[C5H4-H]+;65.0389:[C5H4]+H+;79.0214:[C5H3O]+;91.0543:[C7H8-H]+;92.0574:[C6H4N+H]+H+;93.0688:[C7H8]+H+;109.1:[C7H8N+2H]+H+;118.0663:[C8H9N-H]+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA VDNKJMUNLKAGAM 126.69335329212448 39.0236_5.4;63.023_4.8;65.0389_30.7;79.0214_25.0;91.0543_999.0;92.0574_61.5;93.0688_6.7;109.1_4.8;118.0663_30.7;119.048_6.3;120.0412_10.2 11 20 1254 1254_CNP0114571 0.6007195291904087 0.4549660072002046 InChI=1S/C8H9NO/c1-3-7(9-5-1)8-4-2-6-10-8/h2,4,6H,1,3,5H2 1355.0;1061.0;1586.0;753.0;2447.0;2547.0;961.0;2447.0;1455.0;2547.0 2 39.0236:[c][c][c];44.0512:[C]([C])[N];63.023:[c]([c][c])[c][C];65.0389:[c]([c][c])[c][C];79.0214:[c]1[c][c]oc1[C];91.0543:[C]([C])[C][c][c][c][c];92.0574:[C]1[C][C]N=C1[c][c];93.0688:[C]([C])[C][c][c][c][c];118.0663:[C]1[C][C]N=C1[c][c][c][c];120.0412:[C]([C])C(c1[c][c][c]o1)=[N] 135.068413908 CNP0401428 C8H9NO 39.0236:[C3H3]+;44.0512:[C2H4N+H]+H+;63.023:[C5H3]+;65.0389:[C5H3+H]+H+;79.0214:[C5H3O]+;91.0543:[C7H7]+;92.0574:[C6H7N-H]+;93.0688:[C7H7+H]+H+;118.0663:[C8H9N-H]+;120.0412:[C7H7NO-H]+ UHFFFAOYSA RSWIYWDWUHQXIZ 101.0974733466541 39.0236_5.4;44.0512_5.6;63.023_4.8;65.0389_30.7;79.0214_25.0;91.0543_999.0;92.0574_61.5;93.0688_6.7;118.0663_30.7;120.0412_10.2 10 20 1254 1254_CNP0401428 0.543301160635272 0.3612551512133102 InChI=1S/C8H9NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5H,1-2H3 1224.0;2167.0;843.0;448.0;348.0;2168.0;1325.0;1573.0;348.0 2 39.0236:[c][c][c];63.023:[c]([c])[c][C][C];65.0389:[c]([c][c])[c][C];79.0214:[c][c][c][c][C]=O;92.0574:[c]1[c][c][c]nc1[C];109.1:c([C])([c])nc([c])[C][C];118.0663:[c]1[c][c]c([C][C])nc1[C];119.048:[c]1[c][c]c(C([C])=O)n[c]1;120.0412:[c]1[c][c]c(C([C])=O)n[c]1 135.068413908 CNP0235380 C8H9NO 39.0236:[C3H3]+;63.023:[C5H5-2H]+;65.0389:[C5H6-H]+;79.0214:[C5H3O]+;92.0574:[C6H6N]+;109.1:[C7H8N+2H]+H+;118.0663:[C8H9N-H]+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA FPQMUQPPAYCAME 80.27409178518667 39.0236_5.4;63.023_4.8;65.0389_30.7;79.0214_25.0;92.0574_61.5;109.1_4.8;118.0663_30.7;119.048_6.3;120.0412_10.2 9 20 1254 1254_CNP0235380 0.5329181599766721 0.3359756510813717 InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) 1224.0;360.0;448.0;348.0;1629.0;1224.0;613.0 2 39.0236:[c]([c])[c];63.023:[c]([c])[c][c][c];65.0389:[c]([c][c][c])[c];92.0574:[c]1[c][c][c]c([c]1)[N];118.0663:[c]1[c][c][c]c([c]1)N=[C][C];119.048:[c]1[c][c][c]c([c]1)N=[C][O];120.0412:[c]1[c][c][c]c([c]1)N=[C][O] 135.068413908 CNP0299776 C8H9NO 39.0236:[C3H3]+;63.023:[C5H4-H]+;65.0389:[C5H5]+;92.0574:[C6H5N]+H+;118.0663:[C8H7N]+H+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA FZERHIULMFGESH 74.6567631268705 39.0236_5.4;63.023_4.8;65.0389_30.7;92.0574_61.5;118.0663_30.7;119.048_6.3;120.0412_10.2 7 20 1254 1254_CNP0299776 0.5035395443863611 0.3338293023418578 InChI=1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10) 1224.0;360.0;405.0;305.0;1672.0;1224.0;1837.0;1584.0 2 39.0236:[c]([c])[c];63.023:[c]([c])[c][c][c];65.0389:[c]([c][c][c])[c];79.0214:[c]([c])c([c])[C][O];92.0574:[c]([c])c([c])[C]=N[C];118.0663:[c]1[c][c][c]c([c]1)[C]=N[C];119.048:[c]1[c][c][c]c([c]1)C(=[N])[O];120.0412:[c]1[c][c][c]c([c]1)C(=[N])[O] 135.068413908 CNP0085750 C8H9NO 39.0236:[C3H3]+;63.023:[C5H4-H]+;65.0389:[C5H5]+;79.0214:[C5H3O]+;92.0574:[C6H5N]+H+;118.0663:[C8H7N]+H+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA NCCHARWOCKOHIH 74.17982544130372 39.0236_5.4;63.023_4.8;65.0389_30.7;79.0214_25.0;92.0574_61.5;118.0663_30.7;119.048_6.3;120.0412_10.2 8 20 1254 1254_CNP0085750 0.5189601848023325 0.3328737037570835 InChI=1S/C8H9NO/c1-6-2-4-9-5-3-7(10)8(6)9/h2,4H,3,5H2,1H3 1324.0;796.0;843.0;2022.0;448.0;348.0;2122.0;1922.0;1673.0;796.0 2 39.0236:[c]([C])[c];44.0512:[C]([C])[n];63.023:[c][c]c([C])[c];65.0389:[c][c]c([C])[c];79.0214:c([C])([c])[c][C]=O;92.0574:[c]1[c]c([C])[c]n1[C];109.1:[c]1[c]c([C])[c]n1[C][C];118.0663:[c]1[c]c([C])c2[C][C][C]n12;119.048:[c]1[c][c]c2C([C][C]n12)=O;120.0412:[c]1[c][c]c2C([C][C]n12)=O 135.068413908 CNP0301165 C8H9NO 39.0236:[C3H4-H]+;44.0512:[C2H4N+H]+H+;63.023:[C5H5-2H]+;65.0389:[C5H5]+;79.0214:[C5H4O-H]+;92.0574:[C6H7N-H]+;109.1:[C7H9N+H]+H+;118.0663:[C8H9N-H]+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA ZWFLNXOPXJMZTJ 73.96748297851437 39.0236_5.4;44.0512_5.6;63.023_4.8;65.0389_30.7;79.0214_25.0;92.0574_61.5;109.1_4.8;118.0663_30.7;119.048_6.3;120.0412_10.2 10 20 1254 1254_CNP0301165 0.5011747645347469 0.3225631122746488 InChI=1S/C8H9NO/c1-9(7-10)8-5-3-2-4-6-8/h2-7H,1H3 1224.0;2167.0;843.0;1148.0;405.0;305.0;1629.0;1224.0;610.0 2 39.0236:[c]([c])[c];44.0512:[N]([C])[C];63.023:[c]([c])[c][c][c];65.0389:[c]([c][c][c])[c];92.0574:[c]1[c][c][c]c([c]1)[N];109.1:[c]([c])c([c][c])N([C])[C];118.0663:[c]1[c][c][c]c([c]1)N([C])[C];119.048:[c]1[c][c][c]c([c]1)[N][C]=O;120.0412:[c]1[c][c][c]c([c]1)[N][C]=O 135.068413908 CNP0026033 C8H9NO 39.0236:[C3H3]+;44.0512:[C2H4N+H]+H+;63.023:[C5H4-H]+;65.0389:[C5H5]+;92.0574:[C6H5N]+H+;109.1:[C7H8N+2H]+H+;118.0663:[C8H9N-H]+;119.048:[C7H6NO-H]+;120.0412:[C7H6NO]+ UHFFFAOYSA JIKUXBYRTXDNIY 71.67637830017082 39.0236_5.4;44.0512_5.6;63.023_4.8;65.0389_30.7;92.0574_61.5;109.1_4.8;118.0663_30.7;119.048_6.3;120.0412_10.2 9 20 1254 1254_CNP0026033 0.4948888303845095 0.2500456619888627 InChI=1S/C8H9NO/c10-6-8-4-3-7-2-1-5-9(7)8/h3-4,6H,1-2,5H2 1573.0;2167.0;843.0;2022.0;753.0;1673.0;1922.0;1001.0 2 39.0236:[c]([C])[c];44.0512:[C]([C])[n];65.0389:[C]([C])[c][c][c];79.0214:[c]([c][c])[c][C]=O;92.0574:[C]([C])c1[c][c][c]n1;109.1:[C]1[C][C]n([c]1)c([c])[C];118.0663:[C]1[C][C]n2c1[c][c]c2[C];120.0412:[C]([C])c1[c][c]c([C]=O)n1 135.068413908 CNP0275297 C8H9NO 39.0236:[C3H3]+;44.0512:[C2H4N+H]+H+;65.0389:[C5H6-H]+;79.0214:[C5H3O]+;92.0574:[C6H6N]+;109.1:[C7H8N+2H]+H+;118.0663:[C8H9N-H]+;120.0412:[C7H7NO-H]+ UHFFFAOYSA XDRGCZAFSAFSLR 55.56235905167678 39.0236_5.4;44.0512_5.6;65.0389_30.7;79.0214_25.0;92.0574_61.5;109.1_4.8;118.0663_30.7;120.0412_10.2 8 20 1254 1254_CNP0275297 0.4713138783238955 0.2313548830125995 InChI=1S/C8H9NO/c10-6-7-3-5-9-4-1-2-8(7)9/h3,5-6H,1-2,4H2 1573.0;2167.0;843.0;2022.0;753.0;1922.0;1001.0 2 39.0236:[c][c][c];44.0512:[C]([C])[n];79.0214:[c][c]c([C]=O)[c];92.0574:[C]([C])c1[c][c][c]n1;109.1:[C]1[C][C]n([c])c1[c][C];118.0663:[C]1[C][C]n2[c][c]c([C])c12;120.0412:[C]([C])c1c([c][c]n1)[C]=O 135.068413908 CNP0281636 C8H9NO 39.0236:[C3H2]+H+;44.0512:[C2H4N+H]+H+;79.0214:[C5H3O]+;92.0574:[C6H6N]+;109.1:[C7H8N+2H]+H+;118.0663:[C8H9N-H]+;120.0412:[C7H7NO-H]+ UHFFFAOYSA BJPOKRZUBPDZRC 51.40910254574737 39.0236_5.4;44.0512_5.6;79.0214_25.0;92.0574_61.5;109.1_4.8;118.0663_30.7;120.0412_10.2 7 20 1254 1254_CNP0281636 0.46332916697825594 1.0 InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 CCMSLIB00006114956 SULYEHHGGXARJS 67 67_CCMSLIB00006114956 1.0 1.0 InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) CCMSLIB00005738524 CCVYRRGZDBSHFU 123 123_CCMSLIB00005738524 1.0 nf_resume_cmd.sh0000644000000000000000000000117214563435623012732 0ustar rootrootnextflow run /app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/b7da5a5d55334f3090d07712971df236/job_parameters.yaml -w /data/nf_data/server/nf_work/b7da5a5d55334f3090d07712971df236 -with-report /data/nf_data/server/nf_tasks/b7da5a5d55334f3090d07712971df236/job_report.html -with-timeline /data/nf_data/server/nf_tasks/b7da5a5d55334f3090d07712971df236/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/b7da5a5d55334f3090d07712971df236/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/b7da5a5d55334f3090d07712971df236 -c /app/launchserver/nextflow.configsubmission_parameters.yaml0000644000000000000000000000062414563435623015073 0ustar rootrootadduct: '[M+H]+' comp: '0' create_time: 2024-02-15 08:27:34 PST-0800 description: chemwalker_006_spl_GSA_ionsexclusivoslista_semruido ion_mode: '1' ppm: '15' task: b7da5a5d55334f3090d07712971df236 taskid: 834d956aa8b54757915e1a93af2866b4 user_db: LIBRARYLOCATION/STRUCTURE/Chemwalker/COCONUT.psv workflow: FBMN-gnps2 workflow_version: SERVER:0.1.2;WORKFLOW:0.1 workflowname: chemwalker_nextflow_workflow workflowdisplay.yaml0000644000000000000000000000162614563435623013720 0ustar rootrootname: chemwalker_nextflow_workflow displayname: Chem Walker results Views: - name: random_walk_output displayname: Random walk structures tsv viewname: random_walk_output displaytype: datatable parameters: filename: nf_output/random_walk_output.tsv columns: - title: "Cluster index" data: cluster index - title: "Score" data: Score - title: "InChI" data: InChI - title: "FragmenterScore_Values" data: FragmenterScore_Values - title: "Identifier" data: Identifier - title: "plPeaks" data: plPeaks - name: random_walk_graphml displayname: Random walk structures graphml viewname: random_walk_graphml displaytype: download parameters: filename: nf_output/random_walk_output.graphml