flow_filelinking.yaml 0000644 0000000 0000000 00000000064 14563457206 013776 0 ustar root root - parameter: user_db
target: input_db/COCONUT.psv
input_db/ 0000755 0000000 0000000 00000000000 14563457206 011374 5 ustar root root input_db/COCONUT.psv 0000777 0000000 0000000 00000000000 14563457206 030600 2/data/nf_data/spectrallibraries/server/MGF/STRUCTURE/Chemwalker/COCONUT.psv ustar root root job_dag.html 0000644 0000000 0000000 00000013220 14563457276 012050 0 ustar root root
Nextflow Cytoscape.js with Dagre
Nextflow Cytoscape.js with Dagre
job_parameters.yaml 0000644 0000000 0000000 00000001340 14563457206 013447 0 ustar root root OMETAFLOW_SERVER: http://ometaflow-launchserver:4000
OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library
OMETAMASST_SERVER: http://ometamasst-web:5000/masst
OMETATASK: d6fd31a18cc942739096b7cf7f338cde
OMETAUSER: gsarini
adduct: '[M+H]+'
comp: '0'
create_time: 2024-02-15 10:56:41 PST-0800
description: chemwalker_177_spl_GSA_ionsexclusivoslista_semruido
ion_mode: '1'
outdir: /data/nf_data/server/nf_tasks/d6fd31a18cc942739096b7cf7f338cde
ppm: '15'
task: d6fd31a18cc942739096b7cf7f338cde
taskid: f1e2242d9aad4fca9d5bec3746fae479
user_db: /data/nf_data/server/nf_tasks/d6fd31a18cc942739096b7cf7f338cde/input_db/COCONUT.psv
workflow: FBMN-gnps2
workflow_version: SERVER:0.1.2;WORKFLOW:0.1
workflowname: chemwalker_nextflow_workflow
job_report.html 0000644 0000000 0000000 00013115403 14563457276 012642 0 ustar root root
[voluminous_euclid] Nextflow Workflow Report
Nextflow Report
Nextflow workflow report
[voluminous_euclid]
Workflow execution completed successfully!
Run times
15-Feb-2024 18:56:44 - 15-Feb-2024 18:57:37
( duration: 52.9s )
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/d6fd31a18cc942739096b7cf7f338cde/job_parameters.yaml -w /data/nf_data/server/nf_work/d6fd31a18cc942739096b7cf7f338cde -with-report /data/nf_data/server/nf_tasks/d6fd31a18cc942739096b7cf7f338cde/job_report.html -with-timeline /data/nf_data/server/nf_tasks/d6fd31a18cc942739096b7cf7f338cde/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/d6fd31a18cc942739096b7cf7f338cde/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/d6fd31a18cc942739096b7cf7f338cde' -c /app/launchserver/nextflow.config
CPU-Hours
(a few seconds)
Launch directory
/data/nf_data/server/nf_tasks/d6fd31a18cc942739096b7cf7f338cde
Work directory
/data/nf_data/server/nf_work/d6fd31a18cc942739096b7cf7f338cde
Project directory
/app/workflows_user/chemwalker_nextflow_workflow
Script name
nf_workflow.nf
Script ID
22c5c29e0ccaf7f23dd7b0d45f786d9f
Workflow session
320527f8-91b3-41e6-a6e8-35f31c1d1b0b
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
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.html 0000644 0000000 0000000 00000753741 14563457276 013146 0 ustar root root
Processes execution timeline
Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)
nextflow_stdout.log 0000644 0000000 0000000 00000000645 14563457276 013557 0 ustar root root N E X T F L O W ~ version 21.10.0
Launching `/app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf` [voluminous_euclid] - revision: 22c5c29e0c
[- ] process > chemWalker -
executor > local (1)
[01/6cb8c0] process > chemWalker (1) [ 0%] 0 of 1
executor > local (1)
[01/6cb8c0] process > chemWalker (1) [100%] 1 of 1 ✔
executor > local (1)
[01/6cb8c0] process > chemWalker (1) [100%] 1 of 1 ✔
nf_cmd.sh 0000644 0000000 0000000 00000001162 14563457206 011352 0 ustar root root nextflow run /app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/d6fd31a18cc942739096b7cf7f338cde/job_parameters.yaml -w /data/nf_data/server/nf_work/d6fd31a18cc942739096b7cf7f338cde -with-report /data/nf_data/server/nf_tasks/d6fd31a18cc942739096b7cf7f338cde/job_report.html -with-timeline /data/nf_data/server/nf_tasks/d6fd31a18cc942739096b7cf7f338cde/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/d6fd31a18cc942739096b7cf7f338cde/job_dag.html -with-weblog http://localhost:4000/nf_weblog/d6fd31a18cc942739096b7cf7f338cde -c /app/launchserver/nextflow.config nf_output/ 0000755 0000000 0000000 00000000000 14563457275 011621 5 ustar root root nf_output/random_walk_output.tsv 0000644 0000000 0000000 00001275331 14563457275 016311 0 ustar root root Score InChI FragmenterScore_Values MaximumTreeDepth SmilesOfExplPeaks MonoisotopicMass Identifier MolecularFormula FormulasOfExplPeaks InChIKey2 InChIKey1 FragmenterScore ExplPeaks NoExplPeaks NumberPeaksUsed cluster index uid chw_prob
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) 405.0;1225.0;1225.0;1531.0;1531.0;1531.0;1226.0;1631.0;1225.0;1226.0;1325.0;1225.0;305.0;1225.0;305.0;1325.0;1531.0;2652.0;1325.0;1225.0;1225.0;305.0;305.0 2 66.0204:[c]1[c]n[c]n1;67.029:[c]1[c]n[c]n1;77.0127:[c]1[c][c]n[c]n1;79.0281:[c]1c([c])n[c]n1;80.0366:[c]1c([c])n[c]n1;81.0318:c1([c]n[c]n1)[n];92.024:c1([c]n[c]n1)n[c];93.0321:c1([c]n[c]n1)n[c];94.0399:c1([c]n[c]n1)n[c];96.0552:[n][c]n[c]N([C])[C];105.0319:c1([c][c]n[c]n1)n[c];105.0453:[c][c]c(n[c])N([C])[C];106.0378:c1([c]n[c]n1)n[c][n];107.0353:c1([c]n[c]n1)n[c][n];108.0431:c1([c]n[c]n1)n[c][n];119.0352:c12c([c]n[c]n1)n[c]n2;120.0433:c12c([c]n[c]n1)n[c]n2;121.0507:c12c([c]n[c]n1)n[c]n2;122.0581:c1([c]c(n[c]n1)[N][C])[n];123.0673:[c]1c([c]N([C])[C])n[c]n1;137.0833:c1([c]c(n[c]n1)N([C])[C])[n];148.062:c12c(c(n[c]n1)[N][C])n[c]n2;149.0697:c12c(c(n[c]n1)[N][C])n[c]n2 163.085795288 CNP0274693 C7H9N5 66.0204:[C3H2N2]+;67.029:[C3H2N2]+H+;77.0127:[C4HN2]+;79.0281:[C4H2N2]+H+;80.0366:[C4H2N2+H]+H+;81.0318:[C3H2N3]+H+;92.024:[C4H3N3-H]+;93.0321:[C4H3N3]+;94.0399:[C4H3N3]+H+;96.0552:[C4H7N3-H]+;105.0319:[C5H3N3]+;105.0453:[C6H7N2-2H]+;106.0378:[C4H3N4-H]+;107.0353:[C4H3N4]+;108.0431:[C4H3N4]+H+;119.0352:[C5H3N4]+;120.0433:[C5H3N4]+H+;121.0507:[C5H3N4+H]+H+;122.0581:[C5H5N4]+H+;123.0673:[C6H8N3]+H+;137.0833:[C6H8N4]+H+;148.062:[C6H6N5]+;149.0697:[C6H6N5]+H+ UHFFFAOYSA BVIAOQMSVZHOJM 800.3211000581817 66.0204_59.2;67.029_49.9;77.0127_63.9;79.0281_74.3;80.0366_116.2;81.0318_70.9;92.024_112.7;93.0321_348.5;94.0399_302.0;96.0552_97.6;105.0319_73.2;105.0453_96.4;106.0378_47.6;107.0353_116.2;108.0431_151.0;119.0352_243.9;120.0433_720.2;121.0507_999.0;122.0581_325.3;123.0673_83.6;137.0833_82.5;148.062_101.1;149.0697_336.9 23 49 141 141_CNP0274693 1.0
0.8633699849075038 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) 810.0;1530.0;1326.0;1630.0;1531.0;1573.0;1226.0;1573.0;1630.0;1226.0;1326.0;1226.0;348.0;1226.0;348.0;1731.0;1531.0;1631.0;1326.0;1226.0;1226.0;610.0;710.0 2 66.0204:[c]1[c]n[c]n1;67.029:[c]1[c]n[c]n1;77.0127:[c]1[c][c]n[c]n1;79.0281:[c]1[c]n[c]n1[C];80.0366:[c]1[c]n[c]n1[C];81.0318:c1([c]n[c]n1)[n];92.024:c1([c][c]n[c]n1)[N];93.0321:c1([c][c]n[c]n1)[N];94.0399:c1([c][c]n[c]n1)[N];96.0552:[c](c1[c]n[c]n1)[N];105.0319:[c]1c([c]n[c]n1)n[c];105.0453:[C]([C])n1[c]nc([c])[c]1;106.0378:c1(c([c]n[c]n1)[n])[N];107.0353:c1(c([c]n[c]n1)[n])[N];108.0431:c1(c([c]n[c]n1)[n])[N];119.0352:[c]1c2c(n[c]n1)n[c]n2;120.0433:[c]1c2c(n[c]n1)n[c]n2;121.0507:[c]1c2c(n[c]n1)n[c]n2;122.0581:c1(c([c]n[c]n1)n[c])[N];123.0673:[C]([C])n1[c]nc([c][N])[c]1;137.0833:[C]([C])n1[c]nc(c([N])[n])[c]1;148.062:c1(c2c(n[c]n1)n([C])[c]n2)[N];149.0697:c1(c2c(n[c]n1)n([C])[c]n2)[N] 163.085795288 CNP0159975 C7H9N5 66.0204:[C3HN2]+H+;67.029:[C3HN2+H]+H+;77.0127:[C4HN2]+;79.0281:[C4H3N2]+;80.0366:[C4H3N2]+H+;81.0318:[C3HN3+H]+H+;92.024:[C4H3N3-H]+;93.0321:[C4H3N3]+;94.0399:[C4H3N3]+H+;96.0552:[C4H3N3+2H]+H+;105.0319:[C5H2N3]+H+;105.0453:[C6H6N2-H]+;106.0378:[C4H3N4-H]+;107.0353:[C4H3N4]+;108.0431:[C4H3N4]+H+;119.0352:[C5H2N4]+H+;120.0433:[C5H2N4+H]+H+;121.0507:[C5H2N4+2H]+H+;122.0581:[C5H4N4+H]+H+;123.0673:[C6H8N3]+H+;137.0833:[C6H8N4]+H+;148.062:[C6H6N5]+;149.0697:[C6H6N5]+H+ UHFFFAOYSA MUIPLRMGAXZWSQ 690.9732160783892 66.0204_59.2;67.029_49.9;77.0127_63.9;79.0281_74.3;80.0366_116.2;81.0318_70.9;92.024_112.7;93.0321_348.5;94.0399_302.0;96.0552_97.6;105.0319_73.2;105.0453_96.4;106.0378_47.6;107.0353_116.2;108.0431_151.0;119.0352_243.9;120.0433_720.2;121.0507_999.0;122.0581_325.3;123.0673_83.6;137.0833_82.5;148.062_101.1;149.0697_336.9 23 49 141 141_CNP0159975 0.9029314934668995
0.8209563046170248 InChI=1S/C6H13NO4/c1-10-6-5(9)4(8)3(7)2-11-6/h3-6,8-9H,2,7H2,1H3 708.0;808.0;1168.0;360.0;360.0;360.0;1256.0;796.0;696.0;696.0;796.0;796.0;1168.0;1268.0;808.0;708.0 2 77.0127:[C]([C][O])([O])[O];97.0074:[C]([C]O[C])([C][O])[N];103.0417:[C]([C][O])(O[C])O[C];103.0538:[C]([C]O[C]O[C])[N];105.0453:[C]([C][O])(O[C])O[C];105.0701:[C]([C]O[C]O[C])[N];106.0739:[C]([C][O])(O[C])O[C];107.0353:[C]([C][O])([C]([O])[O])[O];108.0431:[C]([C][O])([C]([O])[O])[O];119.0352:[C]([C][O])([C](O[C])[O])[O];120.0433:[C]([C][O])([C](O[C])[O])[O];121.0507:[C]([C][O])([C](O[C])[O])[O];122.0581:[C]([C][O])([C](O[C])[O])[O];145.0748:[C]1([C]O[C]([C]([C]1)[O])O[C])[N];148.062:[C]1([C]O[C]([C]([C]1[O])[O])[O])[N];149.0697:[C]1([C]O[C]([C]([C]1[O])[O])[O])[N] 163.084457896 CNP0186074 C6H13NO4 77.0127:[C2H3O3+H]+H+;97.0074:[C4H5NO2-2H]+;103.0417:[C4H8O3-H]+;103.0538:[C4H9NO2]+;105.0453:[C4H8O3]+H+;105.0701:[C4H9NO2+H]+H+;106.0739:[C4H8O3+H]+H+;107.0353:[C3H5O4+H]+H+;108.0431:[C3H5O4+2H]+H+;119.0352:[C4H8O4-H]+;120.0433:[C4H8O4]+;121.0507:[C4H8O4]+H+;122.0581:[C4H8O4+H]+H+;145.0748:[C6H11NO3]+;148.062:[C5H10NO4]+;149.0697:[C5H10NO4]+H+ UHFFFAOYSA KFDQQGRRCWTNEO 657.0286528107971 77.0127_63.9;97.0074_40.7;103.0417_55.8;103.0538_73.2;105.0453_96.4;105.0701_371.7;106.0739_52.3;107.0353_116.2;108.0431_151.0;119.0352_243.9;120.0433_720.2;121.0507_999.0;122.0581_325.3;145.0748_38.3;148.062_101.1;149.0697_336.9 16 49 141 141_CNP0186074 0.8255141228515572
0.8197558414491962 InChI=1S/C7H9N5/c1-4-5-6(12(2)11-4)7(8)10-3-9-5/h3H,1-2H3,(H2,8,9,10) 1121.0;1734.0;1021.0;1634.0;1530.0;1530.0;1021.0;1530.0;1836.0;1226.0;1325.0;1225.0;305.0;1225.0;305.0;1634.0;1326.0;1531.0;1326.0;1326.0;1326.0;1370.0;1370.0 2 66.0204:c([C])([c][n])[n];67.029:c([C])([c][n])[n];77.0127:[c]1[c]n[c]n[c]1;79.0281:c1([C])[c][c]nn1;80.0366:c1([C])[c][c]nn1;81.0318:[N][c]n[c]n[c];92.024:[c]1[c]n[c]nc1[N];93.0321:[c]1[c]n[c]nc1[N];94.0399:[c]1[c]n[c]nc1[N];96.0552:c([c]n[C])([N])n[c];105.0319:c1([c]n[c]n[c]1)n[C];105.0453:[c]([C])c1[c][c]n[c]n1;106.0378:c1([c]n[c]n[c]1)n[C];107.0353:c1([c]n[c]nc1[N])[n];108.0431:c1([c]n[c]nc1[N])[n];119.0352:c1([c][n])[c]c([N])n[c]n1;120.0433:c1([c][n])[c]c([N])n[c]n1;121.0507:c1([c]n[c]nc1[N])n[C];122.0581:c1([c]n[c]nc1[N])n[C];123.0673:c1([c]n[c]nc1[N])n[C];137.0833:c1([C])c(c([c][N])n([C])n1)[n];148.062:c1([C])c2c(c([N])n[c]n2)nn1;149.0697:c1([C])c2c(c([N])n[c]n2)nn1 163.085795288 CNP0022937 C7H9N5 66.0204:[C3H3N2-H]+;67.029:[C3H3N2]+;77.0127:[C4N2]+H+;79.0281:[C4H3N2]+;80.0366:[C4H3N2]+H+;81.0318:[C3H3N3]+;92.024:[C4H3N3-H]+;93.0321:[C4H3N3]+;94.0399:[C4H3N3]+H+;96.0552:[C4H6N3]+;105.0319:[C5H3N3]+;105.0453:[C6H4N2]+H+;106.0378:[C5H3N3]+H+;107.0353:[C4H3N4]+;108.0431:[C4H3N4]+H+;119.0352:[C5H3N4]+;120.0433:[C5H3N4]+H+;121.0507:[C5H6N4-H]+;122.0581:[C5H6N4]+;123.0673:[C5H6N4]+H+;137.0833:[C6H8N4]+H+;148.062:[C6H6N5]+;149.0697:[C6H6N5]+H+ UHFFFAOYSA AUBQRFWTCXGISU 656.0678968077411 66.0204_59.2;67.029_49.9;77.0127_63.9;79.0281_74.3;80.0366_116.2;81.0318_70.9;92.024_112.7;93.0321_348.5;94.0399_302.0;96.0552_97.6;105.0319_73.2;105.0453_96.4;106.0378_47.6;107.0353_116.2;108.0431_151.0;119.0352_243.9;120.0433_720.2;121.0507_999.0;122.0581_325.3;123.0673_83.6;137.0833_82.5;148.062_101.1;149.0697_336.9 23 49 141 141_CNP0022937 0.8437744421169842
0.8195698840412573 InChI=1S/C7H9N5/c1-4-5-6(8)9-3-10-7(5)12(2)11-4/h3H,1-2H3,(H2,8,9,10) 1121.0;1937.0;1021.0;1734.0;1530.0;1530.0;1021.0;1530.0;1734.0;1226.0;1325.0;1225.0;305.0;1225.0;305.0;1634.0;1326.0;1531.0;1326.0;1326.0;1326.0;1370.0;1370.0 2 66.0204:c([c])([N])n[c];67.029:n([c])[c]n[C];77.0127:[c]1[c][c]n[c]n1;79.0281:c1([C])[c][c]nn1;80.0366:c1([C])[c][c]nn1;81.0318:[n][c]n[c]n[C];92.024:c1([c][c]n[c]n1)[N];93.0321:c1([c][c]n[c]n1)[N];94.0399:c1([c][c]n[c]n1)[N];96.0552:c([C])([c]c([N])[n])[n];105.0319:[c]1[c]c(n[c]n1)n[C];105.0453:[c]([C])c1[c]n[c]n[c]1;106.0378:[c]1[c]c(n[c]n1)n[C];107.0353:c1([c]c(n[c]n1)[n])[N];108.0431:c1([c]c(n[c]n1)[n])[N];119.0352:c1([c][n])c([N])n[c]n[c]1;120.0433:c1([c][n])c([N])n[c]n[c]1;121.0507:c1([c]c(n[c]n1)n[C])[N];122.0581:c1([c]c(n[c]n1)n[C])[N];123.0673:c1([c]c(n[c]n1)n[C])[N];137.0833:c1([C])c(c([N])[n])[c]n([C])n1;148.062:c1([C])c2c([N])n[c]nc2nn1;149.0697:c1([C])c2c([N])n[c]nc2nn1 163.085795288 CNP0418392 C7H9N5 66.0204:[C3H3N2-H]+;67.029:[C3H4N2-H]+;77.0127:[C4N2]+H+;79.0281:[C4H3N2]+;80.0366:[C4H3N2]+H+;81.0318:[C3H4N3-H]+;92.024:[C4H3N3-H]+;93.0321:[C4H3N3]+;94.0399:[C4H3N3]+H+;96.0552:[C4H5N3]+H+;105.0319:[C5H3N3]+;105.0453:[C6H4N2]+H+;106.0378:[C5H3N3]+H+;107.0353:[C4H3N4]+;108.0431:[C4H3N4]+H+;119.0352:[C5H3N4]+;120.0433:[C5H3N4]+H+;121.0507:[C5H6N4-H]+;122.0581:[C5H6N4]+;123.0673:[C5H6N4]+H+;137.0833:[C6H8N4]+H+;148.062:[C6H6N5]+;149.0697:[C6H6N5]+H+ UHFFFAOYSA BSFPYHUDKOOLBM 655.9190711704555 66.0204_59.2;67.029_49.9;77.0127_63.9;79.0281_74.3;80.0366_116.2;81.0318_70.9;92.024_112.7;93.0321_348.5;94.0399_302.0;96.0552_97.6;105.0319_73.2;105.0453_96.4;106.0378_47.6;107.0353_116.2;108.0431_151.0;119.0352_243.9;120.0433_720.2;121.0507_999.0;122.0581_325.3;123.0673_83.6;137.0833_82.5;148.062_101.1;149.0697_336.9 23 49 141 141_CNP0418392 0.8440202726522198
0.7941362434826972 InChI=1S/C6H13NO4/c1-7-4-3(8)2-11-6(10)5(4)9/h3-10H,2H2,1H3 696.0;796.0;708.0;360.0;305.0;305.0;1268.0;1001.0;696.0;1013.0;1013.0;796.0;796.0;696.0 2 77.0127:[C]([C][O])([O])[O];96.0552:[C]([C])[C]([C][O])[N][C];103.0417:[C]([C])([C]([O])O[C])[O];103.0538:[C]([C][O])([C][O])[N][C];105.0319:[C]([C][N])([C]([O])[O])[O];105.0453:[C]([C][N])([C]([O])[O])[O];105.0701:[C]([C][O])([C][O])[N][C];119.0352:[C]([C]O[C]([C][O])[O])[O];120.0433:[C]([C]O[C]([C][O])[O])[O];121.0507:[C]([C]O[C]([C][O])[O])[O];122.0581:[C]([C]O[C]([C][O])[O])[O];145.0748:[C]1[C]O[C]([C]([C]1[N][C])[O])[O];148.062:[C]1([C]O[C]([C]([C]1[N])[O])[O])[O];149.0697:[C]1([C]O[C]([C]([C]1[N])[O])[O])[O] 163.084457896 CNP0264405 C6H13NO4 77.0127:[C2H4O3]+H+;96.0552:[C5H8NO-2H]+;103.0417:[C4H6O3]+H+;103.0538:[C4H9NO2]+;105.0319:[C3H6NO3]+H+;105.0453:[C3H6NO3]+H+;105.0701:[C4H9NO2+H]+H+;119.0352:[C4H8O4-H]+;120.0433:[C4H8O4]+;121.0507:[C4H8O4]+H+;122.0581:[C4H8O4+H]+H+;145.0748:[C6H11NO3]+;148.062:[C5H10NO4]+;149.0697:[C5H10NO4]+H+ UHFFFAOYSA YSDIXHRPVIRGDL 635.5639919801442 77.0127_63.9;96.0552_97.6;103.0417_55.8;103.0538_73.2;105.0319_73.2;105.0453_96.4;105.0701_371.7;119.0352_243.9;120.0433_720.2;121.0507_999.0;122.0581_325.3;145.0748_38.3;148.062_101.1;149.0697_336.9 14 49 141 141_CNP0264405 0.8134659060111004
0.7934744168598543 InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3 1144.0;1244.0;708.0;1268.0;360.0;348.0;348.0;1268.0;796.0;696.0;696.0;796.0;796.0;708.0;808.0;1013.0;1044.0 2 77.0127:[C]([C][O])([O])[O];81.0318:[C]([C])([C]([C])[N])[O];96.0552:[C]([C])[C]([C][C][O])[N];103.0417:[C]([C])O[C]([C][O])[O];103.0538:[C]([C])([C][N])O[C][O];105.0453:[C]([C])O[C]([C][O])[O];105.0701:[C]([C])([C][N])O[C][O];106.0739:[C]([C])O[C]([C][O])[O];107.0353:[C]([C][O])([C]([O])[O])[O];108.0431:[C]([C][O])([C]([O])[O])[O];119.0352:[C]([C])([C]([C]([O])[O])[O])[O];120.0433:[C]([C][O])([C]([O])O[C])[O];121.0507:[C]([C][O])([C]([O])O[C])[O];122.0581:[C]([C][O])([C]([O])O[C])[O];145.0748:[C]1([C])[C]([C][C]([C]([O])O1)[O])[N];148.062:[C]1([C]O[C]([C]([C]1[O])[O])[O])[N];149.0697:[C]1([C]O[C]([C]([C]1[O])[O])[O])[N] 163.084457896 CNP0374125 C6H13NO4 77.0127:[C2H4O3]+H+;81.0318:[C4H5NO-2H]+;96.0552:[C5H8NO-2H]+;103.0417:[C4H8O3-H]+;103.0538:[C4H9NO2]+;105.0453:[C4H8O3]+H+;105.0701:[C4H9NO2+H]+H+;106.0739:[C4H8O3+H]+H+;107.0353:[C3H6O4]+H+;108.0431:[C3H6O4+H]+H+;119.0352:[C4H6O4]+H+;120.0433:[C4H7O4]+H+;121.0507:[C4H7O4+H]+H+;122.0581:[C4H7O4+2H]+H+;145.0748:[C6H11NO3]+;148.062:[C5H10NO4]+;149.0697:[C5H10NO4]+H+ UHFFFAOYSA RJKBJEZZABBYBA 635.0343181693029 77.0127_63.9;81.0318_70.9;96.0552_97.6;103.0417_55.8;103.0538_73.2;105.0453_96.4;105.0701_371.7;106.0739_52.3;107.0353_116.2;108.0431_151.0;119.0352_243.9;120.0433_720.2;121.0507_999.0;122.0581_325.3;145.0748_38.3;148.062_101.1;149.0697_336.9 17 49 141 141_CNP0374125 0.8132970486529085
0.7862351803370327 InChI=1S/C6H13NO4/c1-3(8)5(10)6(11)4(9)2-7/h2-11H,1H3 696.0;796.0;896.0;448.0;360.0;348.0;348.0;908.0;961.0;348.0;348.0;796.0;696.0 2 97.0074:[C]([C]=[N])[C]([C][O])[O];103.0417:[C]([C])([C]([C][O])[O])[O];105.0453:[C]([C])([C]([C][O])[O])[O];106.0739:[C]([C])([C]([C][O])[O])[O];119.0352:[C]([C][O])([C]([C][O])[O])[O];120.0433:[C]([C][O])([C]([C][O])[O])[O];121.0507:[C]([C][O])([C]([C][O])[O])[O];122.0581:[C]([C][O])([C]([C][O])[O])[O];123.0673:[C]([C][O])([C]([C][O])[O])[O];137.0833:[C]([C])([C]([C]([C][O])[O])[O])[O];145.0748:[C]([C])[C]([C]([C]([C]=[N])[O])[O])[O];148.062:[C]([C]=[N])([C]([C]([C][O])[O])[O])[O];149.0697:[C]([C]=[N])([C]([C]([C][O])[O])[O])[O] 163.084457896 CNP0091788 C6H13NO4 97.0074:[C4H5NO2-2H]+;103.0417:[C4H7O3]+;105.0453:[C4H9O3]+;106.0739:[C4H9O3]+H+;119.0352:[C4H8O4-H]+;120.0433:[C4H8O4]+;121.0507:[C4H8O4]+H+;122.0581:[C4H8O4+H]+H+;123.0673:[C4H8O4+2H]+H+;137.0833:[C5H11O4+H]+H+;145.0748:[C6H11NO3]+;148.062:[C5H10NO4]+;149.0697:[C5H10NO4]+H+ UHFFFAOYSA ZALQYWCTVGIQEV 629.2406044317769 97.0074_40.7;103.0417_55.8;105.0453_96.4;106.0739_52.3;119.0352_243.9;120.0433_720.2;121.0507_999.0;122.0581_325.3;123.0673_83.6;137.0833_82.5;145.0748_38.3;148.062_101.1;149.0697_336.9 13 49 141 141_CNP0091788 0.8146291113987068
0.7513034991691323 InChI=1S/C6H13NO4/c1-2-4(8)3(7)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3 1144.0;1244.0;708.0;1268.0;360.0;348.0;348.0;1268.0;796.0;708.0;708.0;696.0;808.0;796.0;1013.0;1044.0 2 77.0127:[C]([C][O])([O])[O];81.0318:[C]([C])([C][C][N])[O];96.0552:[C]([C])[C][C]([C][O])[N];103.0417:[C]([C])O[C]([C][O])[O];103.0538:[C]([C])([C]([C][N])[O])[O];105.0319:[C]([C][N])([C]([O])[O])[O];105.0453:[C]([C])O[C]([C][O])[O];105.0701:[C]([C])([C]([C][N])[O])[O];106.0739:[C]([C])O[C]([C][O])[O];119.0352:[C]([C][C]([C]([O])[O])[O])[O];120.0433:[C]([C]O[C]([C][O])[O])[O];121.0507:[C]([C]O[C]([C][O])[O])[O];122.0581:[C]([C]O[C]([C][O])[O])[O];145.0748:[C]1([C])[C][C]([C]([C]([O])O1)[O])[N];148.062:[C]1([C]O[C]([C]([C]1[N])[O])[O])[O];149.0697:[C]1([C]O[C]([C]([C]1[N])[O])[O])[O] 163.084457896 CNP0244489 C6H13NO4 77.0127:[C2H4O3]+H+;81.0318:[C4H5NO-2H]+;96.0552:[C5H8NO-2H]+;103.0417:[C4H8O3-H]+;103.0538:[C4H9NO2]+;105.0319:[C3H7NO3]+;105.0453:[C4H8O3]+H+;105.0701:[C4H9NO2+H]+H+;106.0739:[C4H8O3+H]+H+;119.0352:[C4H6O4]+H+;120.0433:[C4H7O4]+H+;121.0507:[C4H7O4+H]+H+;122.0581:[C4H7O4+2H]+H+;145.0748:[C6H11NO3]+;148.062:[C5H10NO4]+;149.0697:[C5H10NO4]+H+ UHFFFAOYSA OINCELAOJGBMQV 601.2840429326012 77.0127_63.9;81.0318_70.9;96.0552_97.6;103.0417_55.8;103.0538_73.2;105.0319_73.2;105.0453_96.4;105.0701_371.7;106.0739_52.3;119.0352_243.9;120.0433_720.2;121.0507_999.0;122.0581_325.3;145.0748_38.3;148.062_101.1;149.0697_336.9 16 49 141 141_CNP0244489 0.7941055836642082
0.7300395713900326 InChI=1S/C6H13NO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,7H2,1H3 1144.0;1244.0;360.0;348.0;348.0;1268.0;796.0;696.0;708.0;696.0;796.0;796.0;1013.0;1044.0 2 96.0552:[C]([C])[C][C]([C][N])[O];103.0417:[C]([C])([C][O])O[C][O];103.0538:[C]([C])O[C]([C][N])[O];105.0319:[C]([C]([C]([O])[O])[N])[O];105.0453:[C]([C])([C][O])O[C][O];105.0701:[C]([C])O[C]([C][N])[O];106.0739:[C]([C])([C][O])O[C][O];119.0352:[C]([C][C]([O])[O])([C][O])[O];120.0433:[C]([C]O[C][O])([C][O])[O];121.0507:[C]([C]O[C][O])([C][O])[O];122.0581:[C]([C]O[C][O])([C][O])[O];145.0748:[C]1([C])[C][C]([C]([C]([O])O1)[N])[O];148.062:[C]1([C]O[C]([C]([C]1[O])[N])[O])[O];149.0697:[C]1([C]O[C]([C]([C]1[O])[N])[O])[O] 163.084457896 CNP0213905 C6H13NO4 96.0552:[C5H8NO-2H]+;103.0417:[C4H8O3-H]+;103.0538:[C4H9NO2]+;105.0319:[C3H7NO3]+;105.0453:[C4H8O3]+H+;105.0701:[C4H9NO2+H]+H+;106.0739:[C4H8O3+H]+H+;119.0352:[C4H6O4]+H+;120.0433:[C4H7O4]+H+;121.0507:[C4H7O4+H]+H+;122.0581:[C4H7O4+2H]+H+;145.0748:[C6H11NO3]+;148.062:[C5H10NO4]+;149.0697:[C5H10NO4]+H+ UHFFFAOYSA TVTGZVYLUHVBAJ 584.2660728608744 96.0552_97.6;103.0417_55.8;103.0538_73.2;105.0319_73.2;105.0453_96.4;105.0701_371.7;106.0739_52.3;119.0352_243.9;120.0433_720.2;121.0507_999.0;122.0581_325.3;145.0748_38.3;148.062_101.1;149.0697_336.9 14 49 141 141_CNP0213905 0.7843254426220027
0.6988715062875742 InChI=1S/C6H13NO4/c1-2-11-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10) 665.0;696.0;865.0;348.0;348.0;896.0;360.0;348.0;348.0;665.0;765.0 2 103.0417:[C]([C])([C]C(=O)[O])[O];103.0538:[C]([C]O[C])([C][N])[O];105.0319:[C]([C][O])(C(=O)[O])[N];105.0453:[C]([C][O])(C(=O)[O])[N];105.0701:[C]([C]O[C])([C][N])[O];119.0352:[C]([C][O])([C]C(=O)[O])[O];120.0433:[C]([C][O])([C]C(=O)[O])[O];121.0507:[C]([C][O])([C]C(=O)[O])[O];145.0748:[C]([C])O[C][C][C](C(=O)[O])[N];148.062:[C]([C]O[C])([C](C(=O)[O])[N])[O];149.0697:[C]([C]O[C])([C](C(=O)[O])[N])[O] 163.084457896 CNP0242428 C6H13NO4 103.0417:[C4H6O3]+H+;103.0538:[C4H8NO2]+H+;105.0319:[C3H6NO3]+H+;105.0453:[C3H6NO3]+H+;105.0701:[C4H8NO2+2H]+H+;119.0352:[C4H6O4]+H+;120.0433:[C4H6O4+H]+H+;121.0507:[C4H6O4+2H]+H+;145.0748:[C6H11NO3]+;148.062:[C5H10NO4]+;149.0697:[C5H10NO4]+H+ UHFFFAOYSA HGJWTABGNGOSDZ 559.3216127113899 103.0417_55.8;103.0538_73.2;105.0319_73.2;105.0453_96.4;105.0701_371.7;119.0352_243.9;120.0433_720.2;121.0507_999.0;145.0748_38.3;148.062_101.1;149.0697_336.9 11 49 141 141_CNP0242428 0.7742035624410583
0.4052695471730546 InChI=1S/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3 853.0;1091.0;348.0;1291.0;348.0;360.0;348.0;348.0;908.0 2 97.0074:[C]([C]=O)([C]([C])[O])[N];103.0417:[C]([C]=O)[C]([C][O])[O];103.0538:[C]([C])([C]([C][O])[O])[N];105.0453:[C]([C])([C]([C][O])[O])[O];105.0701:[C]([C])([C]([C][O])[O])[N];106.0739:[C]([C])([C]([C][O])[O])[O];145.0748:[C]([C])[C]([C]([C]([C]=O)[N])[O])[O];148.062:[C]([C]=O)([C]([C]([C][O])[O])[O])[N];149.0697:[C]([C]=O)([C]([C]([C][O])[O])[O])[N] 163.084457896 CNP0324106 C6H13NO4 97.0074:[C4H5NO2-2H]+;103.0417:[C4H4O3+2H]+H+;103.0538:[C4H8NO2]+H+;105.0453:[C4H9O3]+;105.0701:[C4H8NO2+2H]+H+;106.0739:[C4H9O3]+H+;145.0748:[C6H11NO3]+;148.062:[C5H10NO4]+;149.0697:[C5H10NO4]+H+ UHFFFAOYSA NTBYIQWZAVDRHA 324.3457698136202 97.0074_40.7;103.0417_55.8;103.0538_73.2;105.0453_96.4;105.0701_371.7;106.0739_52.3;145.0748_38.3;148.062_101.1;149.0697_336.9 9 49 141 141_CNP0324106 0.642628634833623
0.3892368756814807 InChI=1S/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3 853.0;448.0;348.0;360.0;348.0;348.0;908.0 2 97.0074:[C]([C]=O)[C]([C][O])[N];103.0417:[C]([C]=O)([C][C][O])[O];103.0538:[C]([C])([C]([C][N])[O])[O];105.0701:[C]([C])([C]([C][N])[O])[O];145.0748:[C]([C])[C]([C]([C]([C]=O)[O])[N])[O];148.062:[C]([C]=O)([C]([C]([C][O])[O])[N])[O];149.0697:[C]([C]=O)([C]([C]([C][O])[O])[N])[O] 163.084457896 CNP0118352 C6H13NO4 97.0074:[C4H5NO2-2H]+;103.0417:[C4H4O3+2H]+H+;103.0538:[C4H10NO2-H]+;105.0701:[C4H10NO2]+H+;145.0748:[C6H11NO3]+;148.062:[C5H10NO4]+;149.0697:[C5H10NO4]+H+ UHFFFAOYSA DTSSDPFTHGBSDX 311.5144845286124 97.0074_40.7;103.0417_55.8;103.0538_73.2;105.0701_371.7;145.0748_38.3;148.062_101.1;149.0697_336.9 7 49 141 141_CNP0118352 0.6338929758763528
0.3642663088111981 InChI=1S/C6H13NO4/c7-6(3-9)5(10)4(1-8)2-11-6/h4-5,8-10H,1-3,7H2 808.0;1044.0;708.0;708.0;1244.0;808.0;360.0;405.0;708.0;896.0 2 97.0074:[C]1[C]O[C]([C]1[O])[N];103.0417:[C]([C][O])([C][O])[C][O];103.0538:[C][C]O[C]([C][O])[N];105.0319:C([C][O])([C][O])([N])[O];105.0453:C([C][O])([C][O])([N])[O];105.0701:[C][C]O[C]([C][O])[N];106.0739:[C]([C][O])([C][O])[C][O];145.0748:[C]1([C])[C]OC([C][O])([C]1[O])[N];148.062:[C]1([C][O])[C]O[C]([C][O])[C]1[O];149.0697:[C]([C][O])[C](C([C][O])([N])[O])[O] 163.084457896 CNP0320481 C6H13NO4 97.0074:[C4H5NO2-2H]+;103.0417:[C4H8O3-H]+;103.0538:[C4H8NO2]+H+;105.0319:[C3H7NO3]+;105.0453:[C3H7NO3]+;105.0701:[C4H8NO2+2H]+H+;106.0739:[C4H8O3+H]+H+;145.0748:[C6H11NO3]+;148.062:[C6H10O4+H]+H+;149.0697:[C5H11NO4]+ UHFFFAOYSA QDIJCXQNFONUPZ 291.53001298191145 97.0074_40.7;103.0417_55.8;103.0538_73.2;105.0319_73.2;105.0453_96.4;105.0701_371.7;106.0739_52.3;145.0748_38.3;148.062_101.1;149.0697_336.9 10 49 141 141_CNP0320481 0.6172467450412126
0.3544349272398912 InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2 753.0;696.0;653.0;796.0;753.0;360.0;610.0;610.0;896.0 2 97.0074:[C]1([C][N][C][C]1[O])[O];103.0417:[C]([C][O])[C]([C][O])[O];103.0538:[C]([C][O])[N][C][C][O];105.0453:[C]([C][O])[C]([C][O])[O];105.0701:[C]([C][O])[N][C][C][O];106.0739:[C]([C][O])[C]([C][O])[O];145.0748:[C]1([C])[C]([C]([C]([C][O])[N]1)[O])[O];148.062:[C]([C][O])[C]([C]([C][C][O])[O])[O];149.0697:[C]([C][O])[C]([C]([C][C][O])[O])[O] 163.084457896 CNP0165533 C6H13NO4 97.0074:[C4H5NO2-2H]+;103.0417:[C4H8O3-H]+;103.0538:[C4H9NO2]+;105.0453:[C4H8O3]+H+;105.0701:[C4H9NO2+H]+H+;106.0739:[C4H8O3+H]+H+;145.0748:[C6H11NO3]+;148.062:[C6H12O4]+;149.0697:[C6H12O4]+H+ UHFFFAOYSA PFYHYHZGDNWFIF 283.6617508676713 97.0074_40.7;103.0417_55.8;103.0538_73.2;105.0453_96.4;105.0701_371.7;106.0739_52.3;145.0748_38.3;148.062_101.1;149.0697_336.9 9 49 141 141_CNP0165533 0.6132042632690069
0.3468485957137531 InChI=1S/C6H13NO4/c1-3(4(9)2-8)5(7)6(10)11/h3-5,8-9H,2,7H2,1H3,(H,10,11) 348.0;896.0;908.0;360.0;348.0;348.0 2 81.0318:[C]([C])[C]([C]=O)[N];103.0538:[C]([C])[C](C(=O)[O])[N];105.0701:[C]([C][O])([C][C][N])[O];145.0748:[C]([C])([C]([C])[O])[C](C(=O)[O])[N];148.062:[C]([C][O])([C][C](C(=O)[O])[N])[O];149.0697:[C]([C][O])([C][C](C(=O)[O])[N])[O] 163.084457896 CNP0241945 C6H13NO4 81.0318:[C4H5NO-2H]+;103.0538:[C4H8NO2]+H+;105.0701:[C4H8NO2+2H]+H+;145.0748:[C6H11NO3]+;148.062:[C5H10NO4]+;149.0697:[C5H10NO4]+H+ UHFFFAOYSA SGFRTCOTCWGGHB 277.5902496752665 81.0318_70.9;103.0538_73.2;105.0701_371.7;145.0748_38.3;148.062_101.1;149.0697_336.9 6 49 141 141_CNP0241945 0.6166485716398861
0.3294958437206316 InChI=1S/C6H13NO4/c1-6(11,3-8)2-4(7)5(9)10/h4,8,11H,2-3,7H2,1H3,(H,9,10) 696.0;796.0;360.0;348.0;348.0 2 103.0538:[C]([C][C]([C][O])[O])[N];105.0701:[C]([C][C]([C][O])[O])[N];145.0748:[C]([C]C([C])([C])[O])(C(=O)[O])[N];148.062:[C]([C][C]([C][O])[O])(C(=O)[O])[N];149.0697:[C]([C][C]([C][O])[O])(C(=O)[O])[N] 163.084457896 CNP0316201 C6H13NO4 103.0538:[C4H9NO2]+;105.0701:[C4H9NO2+H]+H+;145.0748:[C6H11NO3]+;148.062:[C5H10NO4]+;149.0697:[C5H10NO4]+H+ UHFFFAOYSA ASHXMQKUZGLXMR 263.70247611109465 103.0538_73.2;105.0701_371.7;145.0748_38.3;148.062_101.1;149.0697_336.9 5 49 141 141_CNP0316201 0.608714918884571
0.2595411717223029 InChI=1S/C6H13NO4/c7-4(3-9)6(11)5(10)1-2-8/h3-6,8,10-11H,1-2,7H2 753.0;696.0;348.0;796.0;348.0;360.0;405.0 2 103.0417:[C]([C]=O)[C]([C][O])[O];103.0538:[C]([C])([C]([C][N])[O])[O];105.0453:[C]([C][C]([C][O])[O])[O];105.0701:[C]([C])([C]([C][N])[O])[O];106.0739:[C]([C][C]([C][O])[O])[O];145.0748:[C][C][C]([C]([C]([C]=O)[N])[O])[O];148.062:[C]([C][C]([C]([C][C]=O)[O])[O])[O] 163.084457896 CNP0076762 C6H13NO4 103.0417:[C4H5O3+H]+H+;103.0538:[C4H9NO2]+;105.0453:[C4H9O3]+;105.0701:[C4H9NO2+H]+H+;106.0739:[C4H9O3]+H+;145.0748:[C6H11NO3]+;148.062:[C6H10O4+H]+H+ UHFFFAOYSA JEDHRDQRQUAZDW 207.71627606318293 103.0417_55.8;103.0538_73.2;105.0453_96.4;105.0701_371.7;106.0739_52.3;145.0748_38.3;148.062_101.1 7 49 141 141_CNP0076762 0.5748940655630548
0.1635517990985082 InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11) 405.0;305.0;360.0;896.0 2 97.0074:C([C]N([C])[C])(=O)[O];103.0538:[C]([C][N][C][C][O])[O];105.0701:[C]([C][N][C][C][O])[O];145.0748:[C][C]N([C][C][O])[C]C(=O)[O] 163.084457896 CNP0107745 C6H13NO4 97.0074:[C4H5NO2-2H]+;103.0538:[C4H10NO2-H]+;105.0701:[C4H10NO2]+H+;145.0748:[C6H11NO3]+ UHFFFAOYSA FSVCELGFZIQNCK 130.89395577101283 97.0074_40.7;103.0538_73.2;105.0701_371.7;145.0748_38.3 4 49 141 141_CNP0107745 0.5257774499292305
1.0 InChI=1S/C5H7NOS/c7-2-1-5-3-6-4-8-5/h3-4,7H,1-2H2 348.0;360.0 2 96.9961:c1([C])[c]n[c]s1;112.0218:[C][C]c1[c]n[c]s1 129.024834844 CNP0283157 C5H7NOS 96.9961:[C4H3NS]+;112.0218:[C5H5NS]+H+ UHFFFAOYSA MWSQHVUUIHWHBM 227.736371136256 96.9961_63.7;112.0218_999.0 2 9 142 142_CNP0283157 1.0
0.9622003420299188 InChI=1S/C5H7NOS/c1-4-2-8-3-5(7)6-4/h2H,3H2,1H3,(H,6,7) 708.0;360.0 2 96.9961:[C]1=[C]S[C][C]=N1;112.0218:C1([C])=[C]S[C][C]=N1 129.024834844 CNP0035027 C5H7NOS 96.9961:[C4H2NS]+H+;112.0218:[C5H5NS]+H+ UHFFFAOYSA GYYVFGWKPDSNLK 219.12801419995805 96.9961_63.7;112.0218_999.0 2 9 142 142_CNP0035027 0.9758308426848783
0.9490002660434872 InChI=1S/C5H7NOS/c1-2-5(7)3-8-4-6/h2,5,7H,1,3H2 972.0;360.0 2 96.9961:[C]([C])[C]SC#N;112.0218:[C](=[C])[C][C]SC#N 129.024834844 CNP0229436 C5H7NOS 96.9961:[C4H3NS]+;112.0218:[C5H5NS]+H+ UHFFFAOYSA WPRSYXIOJJRNKW 216.12187679608527 96.9961_63.7;112.0218_999.0 2 9 142 142_CNP0229436 0.9681550006095949
0.9486842571450992 InChI=1S/C5H7NOS/c6-2-1-4(7)5-3-8-5/h4-5,7H,1,3H2 980.0;360.0 2 96.9961:C([C][C][C][S])#N;112.0218:C([C][C][C]1[C]S1)#N 129.024834844 CNP0118690 C5H7NOS 96.9961:[C4H3NS]+;112.0218:[C5H5NS]+H+ UHFFFAOYSA YHHMEZJFUCZIOV 216.0499100763196 96.9961_63.7;112.0218_999.0 2 9 142 142_CNP0118690 0.9676054948965381
0.7993108000213922 InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3 1025.0;1191.0;843.0 2 84.9595:C([C]=O)(=[N])[S];96.9961:[C]1[C]N=C([C])S1;112.0218:[C]1[C]N=C([C][C])S1 129.024834844 CNP0314026 C5H7NOS 84.9595:[C2NOS-H]+;96.9961:[C4H4NS-H]+;112.0218:[C5H7NS-H]+ UHFFFAOYSA FZOZFDAMVVEZSJ 182.03214100688945 84.9595_258.4;96.9961_63.7;112.0218_999.0 3 9 142 142_CNP0314026 0.8890289471671579
0.767864474390678 InChI=1S/C5H7NOS/c7-4-3-5-6(4)1-2-8-5/h5H,1-3H2 1473.0;1563.0;843.0 2 84.9595:[N]([C]=O)[C][S];96.9961:[C]1[C][C](N1[C])[S];112.0218:[C]1[C]N2[C][C][C]2S1 129.024834844 CNP0364303 C5H7NOS 84.9595:[C2HNOS-2H]+;96.9961:[C4H5NS-2H]+;112.0218:[C5H7NS-H]+ UHFFFAOYSA WSHJJCPTKWSMRR 174.87066892218155 84.9595_258.4;96.9961_63.7;112.0218_999.0 3 9 142 142_CNP0364303 0.8724272055001696
0.6550657237890477 InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8) 1532.0;820.0 2 96.9961:[C]([C])[C]N=[C][S];112.0218:[C](=[C])[C][C]N=[C][S] 129.024834844 CNP0252373 C5H7NOS 96.9961:[C4H5NS-2H]+;112.0218:[C5H7NS-H]+ UHFFFAOYSA UZQVYLOFLQICCT 149.18229079146272 96.9961_63.7;112.0218_999.0 2 9 142 142_CNP0252373 0.8107395001459317
0.2428099361269333 InChI=1S/C5H7NOS/c1-4-6-3-5(7-2)8-4/h3H,1-2H3 1746.0;360.0 2 84.9595:c([c][n])([O])s;96.9961:c1([C])n[c][c]s1 129.024834844 CNP0335219 C5H7NOS 84.9595:[C2HNOS-2H]+;96.9961:[C4H3NS]+ UHFFFAOYSA KNHWRHAKUZHDQP 55.2966537293739 84.9595_258.4;96.9961_63.7 2 9 142 142_CNP0335219 0.5967884864943586
0.1117601226680564 InChI=1S/C5H7NOS/c1-2-7-5-6-3-4-8-5/h3-4H,2H2,1H3 1745.0 2 84.9595:n([c])c([O])s 129.024834844 CNP0042215 C5H7NOS 84.9595:[C2HNOS-2H]+ UHFFFAOYSA NDUWJHRKDYXRAD 25.451844774165988 84.9595_258.4 1 9 142 142_CNP0042215 0.5232918932593581
0.1117300337606488 InChI=1S/C5H7NOS/c1-2-7-5-3-6-4-8-5/h3-4H,2H2,1H3 1746.0 2 84.9595:c([c][n])([O])s 129.024834844 CNP0140020 C5H7NOS 84.9595:[C2HNOS-2H]+ UHFFFAOYSA CAYSHAOATVWHSR 25.44499243558153 84.9595_258.4 1 9 142 142_CNP0140020 0.5238176823569066
1.0 InChI=1S/C10H16N2O2/c1-6(2)9-7-4-3-5-8(13)12(7)10(14)11-9/h6-7,9H,3-5H2,1-2H3,(H,11,14) 710.0;348.0;1213.0;348.0;448.0;796.0;1201.0;1203.0;610.0;348.0;653.0;753.0;1496.0;753.0;1309.0;1549.0;1001.0;1409.0;360.0;653.0;1509.0;348.0;348.0;1549.0;1061.0;961.0;1306.0;961.0;1061.0;1213.0;1013.0;1463.0;1113.0;1058.0;1213.0;1001.0;1263.0;1596.0;1506.0;1714.0;1001.0;1614.0;1306.0;653.0;1306.0;1101.0;653.0;1201.0;653.0;753.0;1113.0;1158.0;1013.0;1013.0;958.0;1113.0;1044.0;1614.0;1144.0;958.0;1266.0;1366.0;753.0;1213.0;1044.0;653.0;653.0;1113.0;1453.0;808.0;1013.0;1144.0;1628.0;1406.0;1728.0;1244.0;1013.0 2 39.0227:[C]([C])[C];43.003:[N]=[C][O];43.0534:[C]([C])[C];53.0389:[C][C][C][C];55.0541:[C]([C])([C])[C];56.049:[C]([C])[C][N];57.0204:N([C])=[C][O];57.0581:[C]([C])[C][N];57.0688:[C]([C])([C])[C];58.065:[C]([C])[C][N];67.0042:[C]([C])[N][C]=O;69.057:[C]([C])([C])[C][N];70.0652:[C]([C])([C])[C][N];71.0355:[C]([C])C([N])=O;71.068:[C]([C])([C])[C][N];72.0806:[C]([C])([C])[C][N];78.0414:[C]([C])([C])[C]N=[C];80.0498:[C]([C])([C])[C]N=[C];81.0437:[C]([C][C][C]=O)[C];82.0646:[C]([C])([C])[C]N=[C];83.0475:[C][C][C]C([N])=O;83.0687:[C]([C])([C])[C]N=[C];84.0322:[C]1[C][N]C(=N1)[O];84.0635:[C]([C][C][C]=O)[C];84.0812:[C]1[C][C][C][N][C]1;95.0842:[C]([C])[C][C][C]([C])[C];96.0791:[C]([C])([C])[C]([C][C])[N];97.0397:[C]1([C])[C]N=C([N]1)[O];97.0772:[C]([C])([C])[C]([C][C])[N];97.1067:[C]([C])[C][C][C]([C])[C];98.0602:[C]1[C][C]C([N][C]1)=O;99.0232:C([C])([N]C(=[N])[O])=O;99.0492:[C]1([C])[C]N=C([N]1)[O];99.0633:[C]([C])([C])[C]N=[C][O];100.0586:[C]1([C])[C]N=C([N]1)[O];100.076:[C]([C])([C])[C]N=[C][O];101.0788:[C]([C])([C])[C]N=[C][O];107.0497:[C]([C])([C])[C]1[C][N][C]=N1;108.0449:[C]1[C][C]C([N][C]1[C])=O;109.0752:[C]([C])([C])[C]1[C][N][C]=N1;109.0876:[C]([C])([C])[C]1[C][N][C]=N1;110.0613:[C]1[C][C]C([N][C]1[C])=O;110.0832:[C]([C])([C])[C]1[C][N][C]=N1;112.0269:[C]1[C]N([C]=O)C(=N1)[O];112.1125:[C]([C])[C][C]([C]([C])[C])[N];113.0339:[C]1[C]N([C]=O)C(=N1)[O];113.0699:[C]([C])([C])[C]N=C([N])[O];114.0552:[C][C][C]C([N][C][O])=O;124.1124:[C]([C][C])[C][C]([C]([C])[C])[N];125.071:[C]([C])([C])[C]1[C][N]C(=N1)[O];125.1145:[C]([C])([C])[C]1[C]([C])[N][C]=N1;126.0423:[C]1([C])[C]N=C(N1[C]=O)[O];126.0782:[C]([C])([C])[C]1[C][N]C(=N1)[O];127.0865:[C]([C])([C])[C]1[C][N]C(=N1)[O];135.0909:[C]([C])[C]1[C]([C]([C])[C])N=[C][N]1;136.1125:[C]1[C][C][C][N][C]1[C][C]([C])[C];137.0705:[C]1[C][C]C(N2[C]1[C]N=[C]2)=O;137.1183:[C]([C])[C]1[C]([C]([C])[C])N=[C][N]1;138.0533:[C]([C])[C]1[C]N([C]=O)C(=N1)[O];141.1389:[C]([C][C][C]=O)[C][C][C]([C])[C];142.1249:[C]([C])[C][C]([C]([C])[C])N=[C][O];142.1429:[C]([C][C][C]=O)[C][C][C]([C])[C];151.0551:[C]([C])[C]1[C]([C])N([C]=O)C(=N1)[O];151.1231:[C]([C][C])[C]1[C]([C]([C])[C])N=[C][N]1;152.107:[C]1[C][C]C([N][C]1[C][C]([C])[C])=O;153.0661:[C]1[C][C]C(N2[C]1[C]N=C2[O])=O;153.1388:[C]([C][C])[C]1[C]([C]([C])[C])N=[C][N]1;154.0741:[C]1[C][C]C(N2[C]1[C]N=C2[O])=O;155.0789:[C]1[C][C]C(N2[C]1[C]N=C2[O])=O;156.0838:[C]([C])([C])[C]1[C]N([C]=O)C(=N1)[O];161.107:[C]1[C][C][C]N2[C]1[C]([C]([C])[C])N=[C]2;169.134:[C]([C][C])[C]1[C]([C]([C])[C])N=C([N]1)[O];170.1369:[C]([C][C])[C]1[C]([C]([C])[C])N=C([N]1)[O];172.1156:[C]([C])C([N]C(=N[C][C]([C])[C])[O])=O;179.1213:[C]1[C][C]C(N2[C]1[C]([C]([C])[C])N=[C]2)=O;181.1025:[C]1[C][C]C(N2[C]1[C]([C][C])N=C2[O])=O;182.1066:[C]1[C][C]C(N2[C]1[C]([C][C])N=C2[O])=O 196.121177752 CNP0354822 C10H16N2O2 39.0227:[C3H5-2H]+;43.003:[CHNO]+;43.0534:[C3H7]+;53.0389:[C4H6-H]+;55.0541:[C4H8-H]+;56.049:[C3H5N]+H+;57.0204:[C2H2NO]+H+;57.0581:[C3H5N+H]+H+;57.0688:[C4H8]+H+;58.065:[C3H5N+2H]+H+;67.0042:[C3H3NO-2H]+;69.057:[C4H8N-H]+;70.0652:[C4H8N]+;71.0355:[C3H4NO]+H+;71.068:[C4H8N]+H+;72.0806:[C4H8N+H]+H+;78.0414:[C5H6N-2H]+;80.0498:[C5H6N]+;81.0437:[C5H7O-2H]+;82.0646:[C5H6N+H]+H+;83.0475:[C4H6NO-H]+;83.0687:[C5H6N+2H]+H+;84.0322:[C3H3N2O]+H+;84.0635:[C5H7O]+H+;84.0812:[C5H7N+2H]+H+;95.0842:[C7H13-2H]+;96.0791:[C6H11N-H]+;97.0397:[C4H5N2O]+;97.0772:[C6H11N]+;97.1067:[C7H13]+;98.0602:[C5H7NO]+H+;99.0232:[C3H3N2O2]+;99.0492:[C4H5N2O+H]+H+;99.0633:[C5H9NO]+;100.0586:[C4H5N2O+2H]+H+;100.076:[C5H9NO]+H+;101.0788:[C5H9NO+H]+H+;107.0497:[C6H8N2-H]+;108.0449:[C6H8NO-2H]+;109.0752:[C6H8N2]+H+;109.0876:[C6H8N2]+H+;110.0613:[C6H8NO]+;110.0832:[C6H8N2+H]+H+;112.0269:[C4H3N2O2]+H+;112.1125:[C7H13N]+H+;113.0339:[C4H3N2O2+H]+H+;113.0699:[C5H9N2O]+;114.0552:[C5H7NO2]+H+;124.1124:[C8H15N-H]+;125.071:[C6H10N2O-H]+;125.1145:[C7H10N2+2H]+H+;126.0423:[C5H5N2O2]+H+;126.0782:[C6H10N2O]+;127.0865:[C6H10N2O]+H+;135.0909:[C8H12N2-H]+;136.1125:[C9H15N-H]+;137.0705:[C7H7N2O+H]+H+;137.1183:[C8H12N2]+H+;138.0533:[C6H7N2O2-H]+;141.1389:[C9H15O+H]+H+;142.1249:[C8H14NO+H]+H+;142.1429:[C9H15O+2H]+H+;151.0551:[C7H9N2O2-2H]+;151.1231:[C9H14N2]+H+;152.107:[C9H15NO-H]+;153.0661:[C7H9N2O2]+;153.1388:[C9H14N2+2H]+H+;154.0741:[C7H9N2O2]+H+;155.0789:[C7H9N2O2+H]+H+;156.0838:[C7H10N2O2+H]+H+;161.107:[C10H14N2-H]+;169.134:[C9H16N2O]+H+;170.1369:[C9H16N2O+H]+H+;172.1156:[C8H13N2O2+2H]+H+;179.1213:[C10H14N2O]+H+;181.1025:[C9H13N2O2]+;182.1066:[C9H13N2O2]+H+ UHFFFAOYSA LGBLJRRKJGMNEN 681.3327252704535 39.0227_3.8;43.003_3.3;43.0534_2.0;53.0389_2.1;55.0541_15.8;56.049_3.5;57.0204_3.4;57.0581_2.2;57.0688_2.6;58.065_1.8;67.0042_3.7;69.057_3.2;70.0652_389.1;71.0355_4.0;71.068_25.2;72.0806_178.8;78.0414_1.8;80.0498_8.3;81.0437_1.9;82.0646_10.2;83.0475_6.5;83.0687_2.4;84.0322_4.6;84.0635_1.7;84.0812_6.0;95.0842_1.7;96.0791_2.3;97.0397_18.9;97.0772_13.7;97.1067_2.2;98.0602_262.9;99.0232_1.9;99.0492_2.6;99.0633_7.5;100.0586_2.4;100.076_210.3;101.0788_4.3;107.0497_1.8;108.0449_1.9;109.0752_8.2;109.0876_7.9;110.0613_7.0;110.0832_4.2;112.0269_10.2;112.1125_16.8;113.0339_1.9;113.0699_4.3;114.0552_3.7;124.1124_441.7;125.071_29.4;125.1145_23.1;126.0423_7.3;126.0782_8.5;127.0865_33.7;135.0909_3.0;136.1125_5.5;137.0705_30.5;137.1183_1.7;138.0533_2.2;141.1389_305.0;142.1249_7.2;142.1429_30.5;151.0551_3.5;151.1231_9.7;152.107_33.7;153.0661_37.9;153.1388_31.5;154.0741_462.7;155.0789_37.9;156.0838_6.3;161.107_1.8;169.134_999.0;170.1369_90.4;172.1156_2.6;179.1213_3.0;181.1025_2.9;182.1066_3.0 77 161 19 19_CNP0354822 1.0
0.9215505962417088 InChI=1S/C10H16N2O2/c1-9-3-11-4-10(2,8(9)14)6-12(5-9)7-13/h7,11H,3-6H2,1-2H3 710.0;1148.0;696.0;1001.0;1001.0;1549.0;610.0;1101.0;405.0;796.0;1506.0;1306.0;1001.0;653.0;1001.0;843.0;1406.0;710.0;1101.0;348.0;348.0;1506.0;1144.0;1044.0;696.0;1044.0;1144.0;1506.0;958.0;1101.0;958.0;1001.0;1449.0;958.0;958.0;1549.0;1058.0;1506.0;1244.0;1539.0;1406.0;1439.0;1044.0;1306.0;1639.0;1306.0;1101.0;1496.0;1396.0;1306.0;1101.0;1001.0;1453.0;1201.0;1044.0;1101.0;1463.0;1201.0;1101.0;1048.0 2 39.0227:[C]([C])[C];43.003:[N][C]=O;43.0534:[C]([C])[C];53.0389:[C]([C])([C])[C];55.0541:[C]([C])([C])[C];56.049:[C]([C])[C][N];57.0204:[N]([C])[C]=O;57.0581:[C]([C])[C][N];57.0688:[C]([C])([C])[C];58.065:[C]([C])[C][N];68.0489:[C]([C])([C][N])[C];69.057:[C]([C])[C][N][C];70.0652:[C]([C])[C][N][C];71.0355:N([C])([C])[C]=O;71.068:[C]([C])[C][N][C];72.0806:[C]([C])[C][N][C];73.084:[C]([C])([C][N])[C];83.0475:C([C])([C])([C])[C]=O;83.0687:[C]([C])([C][N][C])[C];84.0635:C([C])([C])([C])[C]=O;84.0812:[C]([C])([C][N][C])[C];95.049:[C]([C])([C])C([C][C])=O;98.0602:C([C])([C][N])([C])[C]=O;99.0633:C([C])([C][N])([C])[C]=O;99.0902:[C]([C])([C])C([C][C])=O;100.076:C([C])([C][N])([C])[C]=O;101.0788:[C]([C])([C])[C][N][C]=O;108.0449:[C]1[C][N][C][C]([C])C1=O;108.0817:[C]1([C])[C][N][C][C]([C])[C]1;109.0752:[C]([C])([C])C([C]([C])[C])=O;109.0876:[C]1([C])[C][N][C][C]([C])[C]1;110.0613:[C]1[C][N][C][C]([C])C1=O;110.0832:[C]([C])([C])C([C]([C])[C])=O;112.1125:[C]1([C])[C][N][C][C]([C])[C]1;113.0699:[C]([C])([C][N])[C][N][C]=O;114.0552:[C]([C])([C][N][C]=O)[C]=O;122.0957:[C]1([C])[C][N][C]C([C])([C])[C]1;124.1124:[C]1([C])[C][N][C]C([C])([C])[C]1;125.1145:[C]([C])([C][N][C][C]([C])[C])[C];126.0782:[C]([C])([C][N][C])[C][N][C]=O;127.0865:[C]([C])([C][N][C])[C][N][C]=O;136.1125:C1([C])([C][N][C]C([C])([C])[C]1)[C];137.1183:[C]1([C])[C][N][C][C]([C])[C][N][C]1;138.0533:[C]1[C]N([C][C]([C])C1=O)[C]=O;141.1389:[C]1([C])[C][N][C][C]([C])[C][N][C]1;142.1249:[C]([C])([C])C(C([C])([C][N])[C])=O;142.1429:[C]1([C])[C][N][C][C]([C])[C][N][C]1;151.0551:[C]1[C]N([C]C([C])([C])C1=O)[C]=O;151.1231:C12([C])[C][N][C]C([C])([C][N][C]1)[C]2;152.107:C1([C])([C][N][C]C([C])([C])C1=O)[C];153.1388:C12([C])[C][N][C]C([C])([C][N][C]1)[C]2;154.0741:[C]1([C])[C]N([C][C]([C])C1=O)[C]=O;155.0789:C([C])([C][N][C])([C][N][C]=O)[C]=O;156.0838:C([C])([C][N][C])([C][N][C]=O)[C]=O;169.134:C12([C])[C][N][C]C([C])([C][N][C]1)C2=O;170.1369:[C]1([C])[C][N][C][C]([C])[C]N([C]1)[C]=O;179.1213:C12([C])[C][N][C]C([C])([C]N([C]1)[C])C2=O;180.1027:C1([C])([C])[C]N([C]C([C])([C])C1=O)[C]=O;181.1025:[C]12[C][N][C]C([C])([C]N([C]1)[C]=O)C2=O;182.1066:[C]12[C][N][C]C([C])([C]N([C]1)[C]=O)C2=O 196.121177752 CNP0396559 C10H16N2O2 39.0227:[C3H5-2H]+;43.003:[CHNO]+;43.0534:[C3H5+H]+H+;53.0389:[C4H7-2H]+;55.0541:[C4H7]+;56.049:[C3H6N]+;57.0204:[C2H3NO]+;57.0581:[C3H6N]+H+;57.0688:[C4H7+H]+H+;58.065:[C3H6N+H]+H+;68.0489:[C4H8N-2H]+;69.057:[C4H8N-H]+;70.0652:[C4H8N]+;71.0355:[C3H5NO]+;71.068:[C4H8N]+H+;72.0806:[C4H8N+H]+H+;73.084:[C4H8N+2H]+H+;83.0475:[C5H7O]+;83.0687:[C5H10N-H]+;84.0635:[C5H7O]+H+;84.0812:[C5H10N]+;95.049:[C6H8O-H]+;98.0602:[C5H8NO]+;99.0633:[C5H8NO]+H+;99.0902:[C6H8O+2H]+H+;100.076:[C5H8NO+H]+H+;101.0788:[C5H8NO+2H]+H+;108.0449:[C6H8NO-2H]+;108.0817:[C7H11N-H]+;109.0752:[C7H10O-H]+;109.0876:[C7H11N]+;110.0613:[C6H8NO]+;110.0832:[C7H10O]+;112.1125:[C7H11N+2H]+H+;113.0699:[C5H9N2O]+;114.0552:[C5H6NO2+H]+H+;122.0957:[C8H13N-H]+;124.1124:[C8H13N]+H+;125.1145:[C8H15N]+;126.0782:[C6H11N2O-H]+;127.0865:[C6H11N2O]+;136.1125:[C9H15N-H]+;137.1183:[C8H15N2-2H]+;138.0533:[C7H8NO2]+;141.1389:[C8H15N2+H]+H+;142.1249:[C8H13NO+2H]+H+;142.1429:[C8H15N2+2H]+H+;151.0551:[C8H10NO2-H]+;151.1231:[C9H15N2]+;152.107:[C9H15NO-H]+;153.1388:[C9H15N2+H]+H+;154.0741:[C8H11NO2]+H+;155.0789:[C7H11N2O2]+;156.0838:[C7H11N2O2]+H+;169.134:[C9H15N2O+H]+H+;170.1369:[C9H16N2O+H]+H+;179.1213:[C10H16N2O-H]+;180.1027:[C10H15NO2-H]+;181.1025:[C9H13N2O2]+;182.1066:[C9H13N2O2]+H+ UHFFFAOYSA VEBVOFDMDLVPKL 627.8825792119748 39.0227_3.8;43.003_3.3;43.0534_2.0;53.0389_2.1;55.0541_15.8;56.049_3.5;57.0204_3.4;57.0581_2.2;57.0688_2.6;58.065_1.8;68.0489_4.9;69.057_3.2;70.0652_389.1;71.0355_4.0;71.068_25.2;72.0806_178.8;73.084_4.1;83.0475_6.5;83.0687_2.4;84.0635_1.7;84.0812_6.0;95.049_1.7;98.0602_262.9;99.0633_7.5;99.0902_5.3;100.076_210.3;101.0788_4.3;108.0449_1.9;108.0817_3.8;109.0752_8.2;109.0876_7.9;110.0613_7.0;110.0832_4.2;112.1125_16.8;113.0699_4.3;114.0552_3.7;122.0957_3.2;124.1124_441.7;125.1145_23.1;126.0782_8.5;127.0865_33.7;136.1125_5.5;137.1183_1.7;138.0533_2.2;141.1389_305.0;142.1249_7.2;142.1429_30.5;151.0551_3.5;151.1231_9.7;152.107_33.7;153.1388_31.5;154.0741_462.7;155.0789_37.9;156.0838_6.3;169.134_999.0;170.1369_90.4;179.1213_3.0;180.1027_67.3;181.1025_2.9;182.1066_3.0 60 161 19 19_CNP0396559 0.9586390102853165
0.8468015838517361 InChI=1S/C10H16N2O2/c1-6(2)8-9(13)11-7-4-3-5-12(7)10(8)14/h6-8H,3-5H2,1-2H3,(H,11,13) 753.0;348.0;1804.0;348.0;448.0;753.0;1244.0;1303.0;653.0;348.0;653.0;753.0;1463.0;796.0;958.0;1506.0;1001.0;958.0;360.0;696.0;1058.0;348.0;348.0;1549.0;710.0;610.0;610.0;1349.0;710.0;1771.0;1113.0;1013.0;753.0;918.0;1349.0;653.0;1213.0;1549.0;1013.0;1113.0;1213.0;1366.0;1804.0;653.0;1266.0;653.0;1761.0;1366.0;653.0;753.0;970.0;1001.0;1001.0;1101.0;653.0;1058.0;1001.0;1001.0;1001.0;1101.0;1496.0;808.0;1396.0;1101.0;1101.0;1201.0;1113.0 2 39.0227:[C]([C])[C];43.003:[N]=[C][O];43.0534:[C]([C])[C];53.0389:[C]([C][C])[C];55.0541:[C]([C])([C])[C];56.049:[C][C][C][N];57.0204:C([C])(=[N])[O];57.0581:[C][C][C][N];57.0688:[C]([C])([C])[C];58.065:[C][C][C][N];67.0042:N([C])([C])[C]=O;68.0489:[C]1[C][C][N][C]1;69.057:[C]1[C][C][N][C]1;70.0652:[C]1[C][C][N][C]1;71.0355:[C]([C])N=[C][O];71.068:[C]1[C][C][N][C]1;72.0806:[C]([C][C])[C][N];80.0498:[C]([C])([C])[C][C]=[N];82.0646:[C]([C])([C])[C][C]=[N];83.0475:[C]([C])([C])[C][C]=O;83.0687:[C]1[C][C][N][C]1[N];84.0322:N([C][N][C])=[C][O];84.0635:[C]([C])([C])[C][C]=O;84.0812:[C]([C])([C])[C][C]=[N];87.0449:N([C][N][C])=[C][O];94.0634:[C]1[C][C][N][C]1N=[C];95.049:[C]1[C][C][N][C]1N=[C];96.0791:[C]1[C][C][N][C]1N=[C];97.0397:[C]([C])[C]([C][O])[C]=O;97.0772:[C]1[C][C]N([C]1[N])[C];98.0602:[C]1[C][C]N([C]1)[C]=O;99.0492:[C]([C])[C]([C][O])[C]=O;99.0633:[C]([C])([C])[C]C(=[N])[O];99.0902:[C]([C])([C])[C]([C][O])[C];100.0586:[C]([C])[C]([C][O])[C]=O;100.076:[C]([C])([C])[C]C(=[N])[O];101.0788:[C]([C])([C])[C]C(=[N])[O];108.0449:[C]([C])([C])[C]([C]=[N])[C]=O;110.0613:[C]1[C][C]N([C]1)C([C])=O;112.0269:C=1([C]C([N][C]N1)=O)[O];113.0339:C=1([C]C([N][C]N1)=O)[O];113.0699:[C]1[C][C][N][C]1N=[C][O];114.0552:[C]([C])[C](C(=[N])[O])[C]=O;125.071:[C]1[C][C][N][C]1N=C([C])[O];126.0423:[C]1([C])N=C([C]C([N]1)=O)[O];126.0782:[C]1[C][C][N][C]1N=C([C])[O];127.0865:[C]1[C][C][N][C]1N=C([C])[O];136.1125:[C]1[C][C]N([C]1)[C][C][C]([C])[C];137.0705:[C]1[C][C]N2[C]1N=[C][C]C2=O;137.1183:[C]1[C][C]N([C]1)[C][C][C]([C])[C];138.0533:[C]([C])[C]1C(=N[C][N]C1=O)[O];142.1249:[C]([C])[C]N=C([C][C]([C])[C])[O];151.0551:[C]([C])[C]1C(=N[C]([C])[N]C1=O)[O];151.1231:[C]1[C][C][N][C]1N=[C][C][C]([C])[C];152.107:[C]1[C][C]N([C]1)C([C][C]([C])[C])=O;153.0661:[C]1[C][C]N2[C]1N=C([C]C2=O)[O];153.1388:[C]1[C][C]N([C]1[N])[C][C][C]([C])[C];154.0741:[C]1[C][C]N2[C]1N=C([C]C2=O)[O];155.0789:[C]1[C][C]N2[C]1N=C([C]C2=O)[O];156.0838:[C]([C])([C])[C]1C(=N[C][N]C1=O)[O];161.107:[C]1[C][C]N2[C]1N=[C][C]([C]([C])[C])[C]2;169.134:[C]1[C][C][N][C]1N=C([C][C]([C])[C])[O];170.1369:[C]1[C][C][N][C]1N=C([C][C]([C])[C])[O];172.1156:[C]([C])[N]C([C]([C]([C])[C])C(=[N])[O])=O;179.1213:[C]1[C][C]N2[C]1N=[C][C]([C]([C])[C])C2=O;181.1025:[C]1[C][C]N2[C]1N=C([C]([C][C])C2=O)[O];182.1066:[C]1[C][C]N2[C]1N=C([C]([C][C])C2=O)[O] 196.121177752 CNP0323411 C10H16N2O2 39.0227:[C3H5-2H]+;43.003:[CHNO]+;43.0534:[C3H7]+;53.0389:[C4H7-2H]+;55.0541:[C4H8-H]+;56.049:[C3H6N]+;57.0204:[C2H2NO]+H+;57.0581:[C3H6N]+H+;57.0688:[C4H8]+H+;58.065:[C3H6N+H]+H+;67.0042:[C3H3NO-2H]+;68.0489:[C4H7N-H]+;69.057:[C4H7N]+;70.0652:[C4H7N]+H+;71.0355:[C3H4NO]+H+;71.068:[C4H7N+H]+H+;72.0806:[C4H7N+2H]+H+;80.0498:[C5H7N-H]+;82.0646:[C5H7N]+H+;83.0475:[C5H8O-H]+;83.0687:[C4H7N2]+;84.0322:[C3H4N2O]+;84.0635:[C5H8O]+;84.0812:[C5H7N+2H]+H+;87.0449:[C3H4N2O+2H]+H+;94.0634:[C5H5N2]+H+;95.049:[C5H5N2+H]+H+;96.0791:[C5H5N2+2H]+H+;97.0397:[C5H6O2-H]+;97.0772:[C5H7N2+H]+H+;98.0602:[C5H7NO]+H+;99.0492:[C5H6O2]+H+;99.0633:[C5H9NO]+;99.0902:[C6H9O+H]+H+;100.0586:[C5H6O2+H]+H+;100.076:[C5H9NO]+H+;101.0788:[C5H9NO+H]+H+;108.0449:[C6H6NO]+;110.0613:[C6H8NO]+;112.0269:[C4H3N2O2]+H+;113.0339:[C4H3N2O2+H]+H+;113.0699:[C5H8N2O]+H+;114.0552:[C5H6NO2+H]+H+;125.071:[C6H9N2O]+;126.0423:[C5H5N2O2]+H+;126.0782:[C6H9N2O]+H+;127.0865:[C6H9N2O+H]+H+;136.1125:[C9H15N-H]+;137.0705:[C7H7N2O+H]+H+;137.1183:[C9H15N]+;138.0533:[C6H7N2O2-H]+;142.1249:[C8H14NO+H]+H+;151.0551:[C7H9N2O2-2H]+;151.1231:[C9H13N2+H]+H+;152.107:[C9H15NO-H]+;153.0661:[C7H9N2O2]+;153.1388:[C9H15N2+H]+H+;154.0741:[C7H9N2O2]+H+;155.0789:[C7H9N2O2+H]+H+;156.0838:[C7H10N2O2+H]+H+;161.107:[C10H15N2-2H]+;169.134:[C9H16N2O]+H+;170.1369:[C9H16N2O+H]+H+;172.1156:[C8H13N2O2+2H]+H+;179.1213:[C10H14N2O]+H+;181.1025:[C9H13N2O2]+;182.1066:[C9H13N2O2]+H+ UHFFFAOYSA DLSUHFPRLXCWPH 576.9536308890398 39.0227_3.8;43.003_3.3;43.0534_2.0;53.0389_2.1;55.0541_15.8;56.049_3.5;57.0204_3.4;57.0581_2.2;57.0688_2.6;58.065_1.8;67.0042_3.7;68.0489_4.9;69.057_3.2;70.0652_389.1;71.0355_4.0;71.068_25.2;72.0806_178.8;80.0498_8.3;82.0646_10.2;83.0475_6.5;83.0687_2.4;84.0322_4.6;84.0635_1.7;84.0812_6.0;87.0449_2.1;94.0634_3.5;95.049_1.7;96.0791_2.3;97.0397_18.9;97.0772_13.7;98.0602_262.9;99.0492_2.6;99.0633_7.5;99.0902_5.3;100.0586_2.4;100.076_210.3;101.0788_4.3;108.0449_1.9;110.0613_7.0;112.0269_10.2;113.0339_1.9;113.0699_4.3;114.0552_3.7;125.071_29.4;126.0423_7.3;126.0782_8.5;127.0865_33.7;136.1125_5.5;137.0705_30.5;137.1183_1.7;138.0533_2.2;142.1249_7.2;151.0551_3.5;151.1231_9.7;152.107_33.7;153.0661_37.9;153.1388_31.5;154.0741_462.7;155.0789_37.9;156.0838_6.3;161.107_1.8;169.134_999.0;170.1369_90.4;172.1156_2.6;179.1213_3.0;181.1025_2.9;182.1066_3.0 67 161 19 19_CNP0323411 0.924234053234016
0.8424032294739127 InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13) 753.0;348.0;1804.0;348.0;448.0;753.0;1201.0;1303.0;653.0;348.0;653.0;753.0;1506.0;753.0;958.0;1549.0;1044.0;958.0;360.0;653.0;1058.0;348.0;348.0;1592.0;753.0;653.0;653.0;1306.0;753.0;1061.0;1278.0;1156.0;1056.0;710.0;1156.0;1306.0;610.0;1256.0;1506.0;970.0;1070.0;1170.0;1406.0;696.0;1657.0;1306.0;696.0;1406.0;696.0;796.0;1013.0;1001.0;1001.0;1101.0;610.0;1101.0;1001.0;1001.0;1001.0;1101.0;1496.0;808.0;1396.0;1101.0;1058.0;1201.0;1113.0 2 39.0227:[C]([C])[C];43.003:[N]=[C][O];43.0534:[C]([C])[C];53.0389:[C]([C][C])[C];55.0541:[C]([C])([C])[C];56.049:[C][C][C][N];57.0204:N([C])=[C][O];57.0581:[C][C][C][N];57.0688:[C]([C])([C])[C];58.065:[C][C][C][N];67.0042:N([C])([C])[C]=O;68.0489:[C]1[C][C][N][C]1;69.057:[C]1[C][C][N][C]1;70.0652:[C]1[C][C][N][C]1;71.0355:[C]([C])C(=[N])[O];71.068:[C]1[C][C][N][C]1;72.0806:[C]([C])([C])[C][N];78.0414:[C]1[C][C][N][C]1[C];80.0498:[C]([C])([C])[C]N=[C];82.0646:[C]([C])([C])[C]N=[C];83.0475:[C]([C])([C])[C][C]=O;83.0687:[C]([C])([C])[C]N=[C];84.0322:C([C][N][C])(=[N])[O];84.0635:[C]([C])([C])[C][C]=O;84.0812:[C]([C])([C])[C]N=[C];87.0449:C([C][N][C])(=[N])[O];94.0634:[C]1[C][C][N][C]1[C]=[N];95.049:[C]1[C][C][N][C]1[C]=[N];96.0791:[C]1[C][C][N][C]1[C]=[N];97.0397:[C]([C])(C(=[N])[O])[N][C];98.0602:[C]1[C][C]N([C]1)[C]=O;99.0232:[C]([C]N([C])[C]=O)[O];99.0492:[C]([C])(C(=[N])[O])[N][C];99.0633:[C]([C])([C])[C]N=[C][O];100.0586:[C]([C])(C(=[N])[O])[N][C];100.076:[C]([C])([C])[C]N=[C][O];101.0788:[C]([C])([C])[C]N=[C][O];108.0449:[C]([C])([C])[C]([C]=O)N=[C];110.0613:[C]1[C][C]N([C]1)C([C])=O;112.0269:C=1([C][N]C([C]N1)=O)[O];113.0339:C=1([C][N]C([C]N1)=O)[O];113.0699:[C]1[C][C][N][C]1C(=[N])[O];114.0552:[C]([C])[C]([C]=O)N=[C][O];125.071:[C]1[C][C][N][C]1C(=N[C])[O];126.0423:[C]1([C])C(=N[C]C([N]1)=O)[O];126.0782:[C]1[C][C][N][C]1C(=N[C])[O];127.0865:[C]1[C][C][N][C]1C(=N[C])[O];136.1125:[C]1[C][C]N([C]1)[C][C][C]([C])[C];137.0705:[C]1[C][C]N2[C]1[C]=N[C]C2=O;137.1183:[C]1[C][C]N([C]1)[C][C][C]([C])[C];138.0533:[C]([C])[C]1C([N][C]C(=N1)[O])=O;142.1249:[C][C][C][N]C([C][C]([C])[C])=O;151.0551:[C]([C])[C]1C([N][C]([C])C(=N1)[O])=O;151.1231:[C]1[C][C][N][C]1[C]=N[C][C]([C])[C];152.107:[C]1[C][C]N([C]1)C([C][C]([C])[C])=O;153.0661:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];153.1388:[C]1[C][C]N([C]1)[C][C]([C]([C])[C])[N];154.0741:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];155.0789:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];156.0838:[C]([C])([C])[C]1C([N][C]C(=N1)[O])=O;161.107:[C]1[C][C]N2[C]1[C]=N[C]([C]([C])[C])[C]2;169.134:[C]1[C][C][N][C]1C(=N[C][C]([C])[C])[O];170.1369:[C]1[C][C][N][C]1C(=N[C][C]([C])[C])[O];172.1156:[C]([C])[N]C([C]([C]([C])[C])N=[C][O])=O;179.1213:[C]1[C][C]N2[C]1[C]=N[C]([C]([C])[C])C2=O;181.1025:[C]1[C][C]N2[C]1C(=N[C]([C][C])C2=O)[O];182.1066:[C]1[C][C]N2[C]1C(=N[C]([C][C])C2=O)[O] 196.121177752 CNP0261443 C10H16N2O2 39.0227:[C3H5-2H]+;43.003:[CHNO]+;43.0534:[C3H7]+;53.0389:[C4H7-2H]+;55.0541:[C4H8-H]+;56.049:[C3H6N]+;57.0204:[C2H2NO]+H+;57.0581:[C3H6N]+H+;57.0688:[C4H8]+H+;58.065:[C3H6N+H]+H+;67.0042:[C3H3NO-2H]+;68.0489:[C4H7N-H]+;69.057:[C4H7N]+;70.0652:[C4H7N]+H+;71.0355:[C3H4NO]+H+;71.068:[C4H7N+H]+H+;72.0806:[C4H8N+H]+H+;78.0414:[C5H4N]+;80.0498:[C5H7N-H]+;82.0646:[C5H7N]+H+;83.0475:[C5H8O-H]+;83.0687:[C5H7N+H]+H+;84.0322:[C3H4N2O]+;84.0635:[C5H8O]+;84.0812:[C5H7N+2H]+H+;87.0449:[C3H4N2O+2H]+H+;94.0634:[C5H5N2]+H+;95.049:[C5H5N2+H]+H+;96.0791:[C5H5N2+2H]+H+;97.0397:[C4H6N2O-H]+;98.0602:[C5H7NO]+H+;99.0232:[C4H4NO2]+H+;99.0492:[C4H6N2O]+H+;99.0633:[C5H9NO]+;100.0586:[C4H6N2O+H]+H+;100.076:[C5H9NO]+H+;101.0788:[C5H9NO+H]+H+;108.0449:[C6H6NO]+;110.0613:[C6H8NO]+;112.0269:[C4H3N2O2]+H+;113.0339:[C4H3N2O2+H]+H+;113.0699:[C5H8N2O]+H+;114.0552:[C5H6NO2+H]+H+;125.071:[C6H9N2O]+;126.0423:[C5H5N2O2]+H+;126.0782:[C6H9N2O]+H+;127.0865:[C6H9N2O+H]+H+;136.1125:[C9H15N-H]+;137.0705:[C7H7N2O+H]+H+;137.1183:[C9H15N]+;138.0533:[C6H7N2O2-H]+;142.1249:[C8H14NO+H]+H+;151.0551:[C7H9N2O2-2H]+;151.1231:[C9H13N2+H]+H+;152.107:[C9H15NO-H]+;153.0661:[C7H9N2O2]+;153.1388:[C9H15N2+H]+H+;154.0741:[C7H9N2O2]+H+;155.0789:[C7H9N2O2+H]+H+;156.0838:[C7H10N2O2+H]+H+;161.107:[C10H15N2-2H]+;169.134:[C9H16N2O]+H+;170.1369:[C9H16N2O+H]+H+;172.1156:[C8H13N2O2+2H]+H+;179.1213:[C10H14N2O]+H+;181.1025:[C9H13N2O2]+;182.1066:[C9H13N2O2]+H+ UHFFFAOYSA XLUAWXQORJEMBD 573.9568881140921 39.0227_3.8;43.003_3.3;43.0534_2.0;53.0389_2.1;55.0541_15.8;56.049_3.5;57.0204_3.4;57.0581_2.2;57.0688_2.6;58.065_1.8;67.0042_3.7;68.0489_4.9;69.057_3.2;70.0652_389.1;71.0355_4.0;71.068_25.2;72.0806_178.8;78.0414_1.8;80.0498_8.3;82.0646_10.2;83.0475_6.5;83.0687_2.4;84.0322_4.6;84.0635_1.7;84.0812_6.0;87.0449_2.1;94.0634_3.5;95.049_1.7;96.0791_2.3;97.0397_18.9;98.0602_262.9;99.0232_1.9;99.0492_2.6;99.0633_7.5;100.0586_2.4;100.076_210.3;101.0788_4.3;108.0449_1.9;110.0613_7.0;112.0269_10.2;113.0339_1.9;113.0699_4.3;114.0552_3.7;125.071_29.4;126.0423_7.3;126.0782_8.5;127.0865_33.7;136.1125_5.5;137.0705_30.5;137.1183_1.7;138.0533_2.2;142.1249_7.2;151.0551_3.5;151.1231_9.7;152.107_33.7;153.0661_37.9;153.1388_31.5;154.0741_462.7;155.0789_37.9;156.0838_6.3;161.107_1.8;169.134_999.0;170.1369_90.4;172.1156_2.6;179.1213_3.0;181.1025_2.9;182.1066_3.0 67 161 19 19_CNP0261443 0.9240118745439347
0.8389286089942186 InChI=1S/C10H16N2O2/c1-5-11-9(13)8(4)6-12(7(2)3)10(11)14/h6-7H,5H2,1-4H3 305.0;1353.0;305.0;405.0;653.0;753.0;915.0;305.0;610.0;710.0;1353.0;1553.0;710.0;958.0;610.0;843.0;610.0;348.0;348.0;1422.0;1453.0;1017.0;917.0;610.0;917.0;1017.0;1201.0;1001.0;915.0;1001.0;1015.0;1101.0;1015.0;1553.0;1453.0;1353.0;753.0;1115.0;653.0;917.0;653.0;915.0;915.0;915.0;1017.0;1015.0;1158.0;1453.0;1353.0;710.0;1553.0;1058.0;1553.0;958.0;958.0;1465.0;915.0;1660.0;710.0;915.0;710.0;1048.0;653.0;753.0;1453.0 2 39.0227:[c]([C])[c];43.003:[n]c=O;43.0534:[C]([C])[C];53.0389:c([C])([c])[c];55.0541:c([C])([c])[c];56.049:[C]([C])([C])[n];57.0204:n([C])c=O;57.0581:[C]([C])([C])[n];58.065:[C]([C])([C])[n];67.0042:[c]([C])c([n])=O;68.0489:[C]([C])([C])n[c];69.057:[C]([C])([C])n[c];70.0652:[C]([C])([C])n[c];71.0355:[C]([C])nc=O;71.068:[C]([C])([C])n[c];72.0806:[C]([C])([C])n[c];80.0498:[C]([C])n[c][c][C];82.0646:[C]([C])n[c][c][C];83.0475:c([C])([c])c([n])=O;83.0687:[C]([C])n[c][c][C];84.0322:[C]([C])nc([n])=O;84.0812:[C]([C])n[c][c][C];87.0449:[C]([C])nc([n])=O;93.0684:[C]([C])n[c]c([C])[c];94.0634:[C]([C])n[c]c([C])[c];95.0842:[C]([C])n[c]c([C])[c];96.0791:[C]([C])([C])n[c][c][C];97.0397:[C]([C])([C])nc([n])=O;97.0772:[C]([C])([C])n[c][c][C];98.0602:[C]([C])nc([c][C])=O;99.0232:[C]([C])n(c=O)c=O;99.0492:[C]([C])([C])nc([n])=O;99.0633:[C]([C])([C])nc([n])=O;100.0586:[C]([C])([C])nc([n])=O;100.076:[C]([C])nc([c][C])=O;101.0788:[C]([C])([C])nc([n])=O;108.0449:[C]([C])n[c]c([C])c=O;108.0817:[C]([C])([C])n[c]c([C])[c];109.0876:[C]([C])([C])n[c]c([C])[c];110.0613:[C]([C])nc(c([C])[c])=O;110.0832:[C]([C])n[c]n[C]([C])[C];112.0269:[C]([C])n(c=O)c([n])=O;112.1125:[C]([C])([C])n[c]c([C])[c];113.0339:[C]([C])n(c=O)c([n])=O;113.0699:[C]([C])([C])nc(n[C])=O;114.0552:[c]([C])c(n([C])c=O)=O;125.071:[C]([C])nc(c([C])[c][n])=O;125.1145:[C]([C])n[c]n([c])[C]([C])[C];126.0423:c1([C])[c]nc(nc1=O)=O;126.0782:[C]([C])nc(c([C])[c][n])=O;127.0865:[C]([C])nc(n[C]([C])[C])=O;137.0705:[C]([C])n1[c]c([C])[c]nc1=O;138.0533:c1([C])[c]nc(n([C])c1=O)=O;151.0551:[C]([C])n1[c]c([C])c(nc1=O)=O;151.1231:[C]([C])n[c]c([C])[c]n[C]([C])[C];153.0661:[C]([C])n1c(c([C])[c]nc1=O)=O;153.1388:[C]([C])n[c]c([C])[c]n[C]([C])[C];154.0741:[C]([C])n1c(c([C])[c]nc1=O)=O;155.0789:[C]([C])n1c(c([C])[c]nc1=O)=O;156.0838:[C]([C])n(c=O)c(n[C]([C])[C])=O;169.134:[C]([C])nc(c([C])[c]n[C]([C])[C])=O;170.1369:[C]([C])nc(c([C])[c]n[C]([C])[C])=O;179.1213:[C]([C])n1[c]c([C])[c]n([C]([C])[C])c1=O;181.1025:[C]([C])([C])n1[c]c([C])c(n([C])c1=O)=O;182.1066:[C]([C])([C])n1[c]c([C])c(n([C])c1=O)=O 196.121177752 CNP0221295 C10H16N2O2 39.0227:[C3H4-H]+;43.003:[CNO]+H+;43.0534:[C3H7]+;53.0389:[C4H4]+H+;55.0541:[C4H4+2H]+H+;56.049:[C3H7N-H]+;57.0204:[C2H2NO]+H+;57.0581:[C3H7N]+;58.065:[C3H7N]+H+;67.0042:[C3H3NO-2H]+;68.0489:[C4H7N-H]+;69.057:[C4H8N-H]+;70.0652:[C4H8N]+;71.0355:[C3H5NO]+;71.068:[C4H8N]+H+;72.0806:[C4H8N+H]+H+;80.0498:[C5H8N-2H]+;82.0646:[C5H8N]+;83.0475:[C4H4NO]+H+;83.0687:[C5H8N]+H+;84.0322:[C3H5N2O-H]+;84.0812:[C5H8N+H]+H+;87.0449:[C3H5N2O+H]+H+;93.0684:[C6H9N-2H]+;94.0634:[C6H9N-H]+;95.0842:[C6H9N]+;96.0791:[C6H11N-H]+;97.0397:[C4H7N2O-2H]+;97.0772:[C6H11N]+;98.0602:[C5H8NO]+;99.0232:[C4H5NO2]+;99.0492:[C4H7N2O]+;99.0633:[C4H7N2O]+;100.0586:[C4H7N2O]+H+;100.076:[C5H8NO+H]+H+;101.0788:[C4H7N2O+H]+H+;108.0449:[C6H8NO-2H]+;108.0817:[C7H11N-H]+;109.0876:[C7H11N]+;110.0613:[C6H9NO-H]+;110.0832:[C6H12N2-2H]+;112.0269:[C4H5N2O2-H]+;112.1125:[C7H11N+2H]+H+;113.0339:[C4H5N2O2]+;113.0699:[C5H9N2O]+;114.0552:[C5H5NO2+2H]+H+;125.071:[C6H9N2O]+;125.1145:[C7H13N2]+;126.0423:[C5H4N2O2+H]+H+;126.0782:[C6H9N2O]+H+;127.0865:[C6H12N2O-H]+;137.0705:[C7H9N2O]+;138.0533:[C6H6N2O2]+;151.0551:[C7H8N2O2-H]+;151.1231:[C9H16N2-H]+;153.0661:[C7H9N2O2]+;153.1388:[C9H16N2]+H+;154.0741:[C7H9N2O2]+H+;155.0789:[C7H9N2O2+H]+H+;156.0838:[C7H12N2O2]+;169.134:[C9H16N2O]+H+;170.1369:[C9H16N2O+H]+H+;179.1213:[C10H16N2O-H]+;181.1025:[C9H13N2O2]+;182.1066:[C9H13N2O2]+H+ UHFFFAOYSA PATGJJNXHKBPPW 571.5895154733817 39.0227_3.8;43.003_3.3;43.0534_2.0;53.0389_2.1;55.0541_15.8;56.049_3.5;57.0204_3.4;57.0581_2.2;58.065_1.8;67.0042_3.7;68.0489_4.9;69.057_3.2;70.0652_389.1;71.0355_4.0;71.068_25.2;72.0806_178.8;80.0498_8.3;82.0646_10.2;83.0475_6.5;83.0687_2.4;84.0322_4.6;84.0812_6.0;87.0449_2.1;93.0684_2.0;94.0634_3.5;95.0842_1.7;96.0791_2.3;97.0397_18.9;97.0772_13.7;98.0602_262.9;99.0232_1.9;99.0492_2.6;99.0633_7.5;100.0586_2.4;100.076_210.3;101.0788_4.3;108.0449_1.9;108.0817_3.8;109.0876_7.9;110.0613_7.0;110.0832_4.2;112.0269_10.2;112.1125_16.8;113.0339_1.9;113.0699_4.3;114.0552_3.7;125.071_29.4;125.1145_23.1;126.0423_7.3;126.0782_8.5;127.0865_33.7;137.0705_30.5;138.0533_2.2;151.0551_3.5;151.1231_9.7;153.0661_37.9;153.1388_31.5;154.0741_462.7;155.0789_37.9;156.0838_6.3;169.134_999.0;170.1369_90.4;179.1213_3.0;181.1025_2.9;182.1066_3.0 65 161 19 19_CNP0221295 0.93593635716834
0.7836107064704865 InChI=1S/C10H16N2O2/c1-3-4-7-6-14-10(2)8(7)5-11-9(13)12-10/h3-4,7-8H,5-6H2,1-2H3,(H2,11,12,13) 710.0;960.0;1738.0;448.0;348.0;348.0;1044.0;1280.0;610.0;448.0;1018.0;796.0;696.0;653.0;360.0;710.0;348.0;348.0;1321.0;1201.0;808.0;1113.0;708.0;1113.0;1068.0;1158.0;1013.0;1268.0;1056.0;1409.0;1113.0;1001.0;1857.0;1056.0;1001.0;1058.0;1056.0;1101.0;1156.0;1113.0;1201.0;1421.0;1001.0;1321.0;1001.0;1001.0;1156.0;1056.0;708.0;1473.0;1373.0;1056.0;1473.0;1144.0;1056.0;1156.0;1430.0;708.0;1330.0;896.0;1160.0;1638.0 2 39.0227:[C](=[C])[C];43.003:[N]=[C][O];43.0534:[C]([C])=[C];53.0389:[C]([C])=[C][C];55.0541:[C]([C])=[C][C];57.0204:N([C])=[C][O];71.0355:[C]([C])[N][C][O];81.0437:[C]1[C]O[C]([C])[C]1;83.0475:[C]([C])=[C][C][C][O];84.0322:[C]([C])[N]C(=[N])[O];84.0635:[C]([C])=[C][C][C][O];87.0449:[C]([C])[N]C(=[N])[O];94.0634:[C]1[C]N=[C][N][C]1[C];95.049:[C]1[C]O[C]([C])[C]1[C];95.0842:[C]([C])=[C][C]([C])[C][C];96.0791:[C]1[C]N=[C][N][C]1[C];97.0397:[C]1[C]N=C([N][C]1)[O];97.0772:[C]([C])=[C][C][C][C][N];97.1067:[C]([C])=[C][C]([C])[C][C];98.0602:[C]1[C]OC([C])([C]1)[N];99.0232:[C]([C])([N][C][O])O[C];99.0492:[C]([C])[N]C(=N[C])[O];99.0633:[C]1[C]OC([C])([C]1)[N];99.0902:[C]1[C]O[C]([C])[C]1[C];100.0586:[C]([C])[N]C(=N[C])[O];100.076:[C]1[C]OC([C])([C]1)[N];101.0788:[C]([C])[N]C(=N[C])[O];103.0551:[C]([C])([N]C(=[N])[O])[O];107.0497:[C](=[C])[C]1[C]O[C]([C])[C]1;108.0817:[C]([C])=[C][C]([C])[C][C][N];109.0752:[C](=[C])[C]1[C]O[C]([C])[C]1;109.0876:[C]([C])=[C][C]([C])[C][C][N];110.0613:[C](=[C])[C]1[C]O[C]([C])[C]1;110.0832:[C](=[C])[C]1[C]O[C]([C])[C]1;112.0269:[C]1[C]N=C([N][C]1[O])[O];113.0339:[C]1[C]N=C([N][C]1[O])[O];113.0699:[C]1[C]N=C([N][C]1[C])[O];122.0957:[C]([C])=[C][C]([C])[C][C]([C])[N];124.1124:[C]([C])=[C][C]([C])[C][C]([C])[N];125.071:[C]1([C]N=C([N][C]1[C])[O])[C];125.1145:[C]([C])=[C][C]([C])[C][C]([C])[N];126.0423:[C]1[C]N=C([N][C]1O[C])[O];126.0782:[C]1([C]N=C([N][C]1[C])[O])[C];127.0865:[C]1([C]N=C([N][C]1[C])[O])[C];136.1125:[C]([C])=[C][C]([C])[C]([C])[C]([C])[N];137.0705:[C]1[C]OC2([C])[C]1[C]N=[C][N]2;137.1183:[C]([C])=[C][C]([C])[C]([C])[C]([C])[N];138.0533:[C]1[C]O[C]2[C]1[C]N=C([N]2)[O];151.0551:[C]1([C])[C]O[C]2[C]1[C]N=C([N]2)[O];151.1231:[C]([C])=[C][C]([C])[C]([C][N])[C]([C])[N];152.107:[C]([C])=[C][C]1[C]OC([C])([C]1[C])[N];153.0661:[C]1([C])[C]O[C]2[C]1[C]N=C([N]2)[O];153.1388:[C]([C])=[C][C]([C])[C]([C][N])[C]([C])[N];154.0741:[C]1[C]OC2([C])[C]1[C]N=C([N]2)[O];155.0789:[C]1[C]OC2([C])[C]1[C]N=C([N]2)[O];156.0838:[C]1[C]OC2([C])[C]1[C]N=C([N]2)[O];161.107:[C]([C])=[C][C]([C])[C]1[C]N=[C][N][C]1[C];169.134:[C]([C])=[C][C]1[C]OC([C])([C]1[C][N])[N];179.1213:[C]([C])=[C][C]1[C]OC2([C])[C]1[C]N=[C][N]2;180.1027:[C]([C])=[C][C]1[C]O[C]([C])[C]1[C]N=[C][O];181.1025:[C](=[C])[C]1[C]OC2([C])[C]1[C]N=C([N]2)[O];182.1066:[C](=[C])[C]1[C]OC2([C])[C]1[C]N=C([N]2)[O] 196.121177752 CNP0132067 C10H16N2O2 39.0227:[C3H3]+;43.003:[CHNO]+;43.0534:[C3H5+H]+H+;53.0389:[C4H6-H]+;55.0541:[C4H6]+H+;57.0204:[C2H3NO]+;71.0355:[C3H5NO]+;81.0437:[C5H7O-2H]+;83.0475:[C5H8O-H]+;84.0322:[C3H5N2O-H]+;84.0635:[C5H8O]+;87.0449:[C3H5N2O+H]+H+;94.0634:[C5H5N2]+H+;95.049:[C6H9O-2H]+;95.0842:[C7H11]+;96.0791:[C5H5N2+2H]+H+;97.0397:[C4H5N2O]+;97.0772:[C6H9N+H]+H+;97.1067:[C7H11+H]+H+;98.0602:[C5H8NO]+;99.0232:[C4H7NO2-2H]+;99.0492:[C4H7N2O]+;99.0633:[C5H8NO]+H+;99.0902:[C6H9O+H]+H+;100.0586:[C4H7N2O]+H+;100.076:[C5H8NO+H]+H+;101.0788:[C4H7N2O+H]+H+;103.0551:[C3H5N2O2+H]+H+;107.0497:[C7H9O-2H]+;108.0817:[C7H11N-H]+;109.0752:[C7H9O]+;109.0876:[C7H11N]+;110.0613:[C7H9O]+H+;110.0832:[C7H9O]+H+;112.0269:[C4H5N2O2-H]+;113.0339:[C4H5N2O2]+;113.0699:[C5H8N2O]+H+;122.0957:[C8H13N-H]+;124.1124:[C8H13N]+H+;125.071:[C6H9N2O]+;125.1145:[C8H13N+H]+H+;126.0423:[C5H7N2O2-H]+;126.0782:[C6H9N2O]+H+;127.0865:[C6H9N2O+H]+H+;136.1125:[C9H15N-H]+;137.0705:[C7H9N2O]+;137.1183:[C9H15N]+;138.0533:[C6H8N2O2-2H]+;151.0551:[C7H9N2O2-2H]+;151.1231:[C9H15N2]+;152.107:[C9H15NO-H]+;153.0661:[C7H9N2O2]+;153.1388:[C9H15N2+H]+H+;154.0741:[C7H11N2O2-H]+;155.0789:[C7H11N2O2]+;156.0838:[C7H11N2O2]+H+;161.107:[C10H15N2-2H]+;169.134:[C9H15N2O+H]+H+;179.1213:[C10H14N2O]+H+;180.1027:[C10H15NO2-H]+;181.1025:[C9H13N2O2]+;182.1066:[C9H13N2O2]+H+ UHFFFAOYSA WVBZFBSAJPFZQS 533.899618190642 39.0227_3.8;43.003_3.3;43.0534_2.0;53.0389_2.1;55.0541_15.8;57.0204_3.4;71.0355_4.0;81.0437_1.9;83.0475_6.5;84.0322_4.6;84.0635_1.7;87.0449_2.1;94.0634_3.5;95.049_1.7;95.0842_1.7;96.0791_2.3;97.0397_18.9;97.0772_13.7;97.1067_2.2;98.0602_262.9;99.0232_1.9;99.0492_2.6;99.0633_7.5;99.0902_5.3;100.0586_2.4;100.076_210.3;101.0788_4.3;103.0551_1.8;107.0497_1.8;108.0817_3.8;109.0752_8.2;109.0876_7.9;110.0613_7.0;110.0832_4.2;112.0269_10.2;113.0339_1.9;113.0699_4.3;122.0957_3.2;124.1124_441.7;125.071_29.4;125.1145_23.1;126.0423_7.3;126.0782_8.5;127.0865_33.7;136.1125_5.5;137.0705_30.5;137.1183_1.7;138.0533_2.2;151.0551_3.5;151.1231_9.7;152.107_33.7;153.0661_37.9;153.1388_31.5;154.0741_462.7;155.0789_37.9;156.0838_6.3;161.107_1.8;169.134_999.0;179.1213_3.0;180.1027_67.3;181.1025_2.9;182.1066_3.0 62 161 19 19_CNP0132067 0.8899410014520726
0.7565012592241849 InChI=1S/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14) 1439.0;960.0;1103.0;1001.0;1144.0;1803.0;1044.0;1903.0;1144.0;696.0;796.0;708.0;696.0;360.0;1508.0;305.0;796.0;405.0;1060.0;960.0;960.0;1044.0;708.0;1144.0;1244.0;653.0;753.0;796.0;696.0;808.0;796.0;1144.0;753.0;1291.0;448.0;348.0;348.0;448.0;1101.0;1044.0;1056.0;1001.0;1156.0;1101.0;1256.0;1539.0;348.0;1520.0;348.0;348.0;1320.0;1508.0;1365.0;796.0;348.0;448.0;1001.0;1044.0;1101.0;1201.0;1408.0;853.0;1265.0;1308.0;1201.0;1101.0;348.0 2 39.0227:[C](=[C])[C];43.0534:[C][C][C];53.0389:[C]=[C][C][C];55.0541:[C]=[C][C][C];56.049:[C](=[C])[C][N];57.0204:[C]([C][N])=O;57.0581:[C]([C])[C][N];57.0688:[C][C][C][C];58.065:[C]([C])[C][N];68.0489:[C](=[C])[C]([C])[N];69.057:[C](=[C])[C]([C])[N];70.0652:[C]([C][C])[C][N];71.0355:[C]([C])([C]=O)[N];71.068:[C]([C][C])[C][N];72.0806:[C]([C][C])[C][N];78.0414:[C]1=[C][C][C]=[C][C]1;79.0552:[C]1=[C][C][C]=[C][C]1;80.0498:[C](=[C])[C]([C]=[C])[N];82.0646:[C](=[C])[C]([C]=[C])[N];83.0475:[C]([C])[C]([C]=O)[N];83.0687:[C](=[C])[C]([C]=[C])[N];84.0812:[C](=[C][C][C])[C][N];87.0449:[C]([C])[C]C(=O)[O];89.0785:[C]([C])[C]([C][O])[N];93.0684:[C]1=[C][C][C]=[C][C]1[N];94.0634:[C]1=[C][C][C]=[C][C]1[N];95.0842:[C]1=[C][C][C]=[C][C]1[N];96.0791:[C]1=[C][C][C]=[C][C]1[N];97.0397:[C]([C][C])[C]C(=O)[O];97.0772:[C](=[C][C][C][C])[C][N];98.0602:[C]([C][C])[C]([C]=O)[N];99.0492:[C]([C][C])[C]C(=O)[O];99.0633:[C]([C][C])[C]([C]=O)[N];100.0586:[C]([C][C])[C]C(=O)[O];100.076:[C]([C][C])[C]([C]=O)[N];101.0788:[C]([C][C])[C]([C][O])[N];103.0551:[C]([C])[C](C(=O)[O])[N];108.0449:[C]([C][C][C])[C]([C]=O)[N];108.0817:[C]1=[C][C]([C]=[C][C]1[N])[C];109.0876:[C]1=[C][C]([C]=[C][C]1[N])[C];110.0613:[C]([C][C][C])[C]([C]=O)[N];112.1125:[C](=[C][C][C][C])[C]([C])[N];113.0699:[C]([C][C][C])[C]C(=O)[O];114.0552:[C]([C][C])[C](C(=O)[O])[N];122.0957:[C]1=[C][C]([C]=[C][C]1[N])[C][C];124.1124:[C]1=[C][C]([C]=[C][C]1[N])[C][C];125.071:[C]=[C][C][C][C][C]C(=O)[O];125.1145:[C](=[C][C][C][C][C][N])[C][N];126.0782:[C]=[C][C][C][C][C]C(=O)[O];127.0865:[C]=[C][C][C][C][C]C(=O)[O];135.0909:[C](=[C][C]([C])[C][C][C][N])[C][N];136.1125:[C]1=[C][C]([C]=[C][C]1)[C][C][C][N];137.0705:[C]=[C][C]([C])[C][C][C]C(=O)[O];137.1183:[C](=[C][C][C][C][C][N])[C]([C])[N];147.048:[C]=[C][C]([C]=[C])[C][C][C]C(=O)[O];151.0551:[C](=[C][C][C][C][C](C(=O)[O])[N])[C];151.1231:[C]1=[C][C]([C]=[C][C]1[N])[C][C][C][N];152.107:[C]=[C][C]([C]=[C])[C][C][C]([C][O])[N];154.0741:[C]=[C][C]([C])[C][C][C](C(=O)[O])[N];161.107:[C]1=[C][C]([C]=[C][C]1[N])[C][C][C]([C])[N];169.134:[C](=[C][C][C][C][C]([C][O])[N])[C]([C])[N];170.1369:[C](=[C][C][C][C][C]([C][O])[N])[C]([C])[N];172.1156:[C](=[C][C][C][C][C](C(=O)[O])[N])[C][N];179.1213:[C]1=[C][C]([C]=[C][C]1[N])[C][C][C]([C]=O)[N];180.1027:[C]1=[C][C]([C]=[C][C]1)[C][C][C](C(=O)[O])[N];181.1025:[C]1=[C][C]([C]=[C][C]1)[C][C][C](C(=O)[O])[N];182.1066:[C](=[C][C][C][C][C](C(=O)[O])[N])[C]([C])[N] 196.121177752 CNP0104076 C10H16N2O2 39.0227:[C3H2]+H+;43.0534:[C3H5+H]+H+;53.0389:[C4H5]+;55.0541:[C4H5+H]+H+;56.049:[C3H5N]+H+;57.0204:[C2H2NO]+H+;57.0581:[C3H6N]+H+;57.0688:[C4H6+2H]+H+;58.065:[C3H6N+H]+H+;68.0489:[C4H6N]+;69.057:[C4H6N]+H+;70.0652:[C4H7N]+H+;71.0355:[C3H4NO]+H+;71.068:[C4H7N+H]+H+;72.0806:[C4H7N+2H]+H+;78.0414:[C6H5]+H+;79.0552:[C6H5+H]+H+;80.0498:[C5H7N-H]+;82.0646:[C5H7N]+H+;83.0475:[C4H6NO-H]+;83.0687:[C5H7N+H]+H+;84.0812:[C5H8N+H]+H+;87.0449:[C4H5O2+H]+H+;89.0785:[C4H8NO+2H]+H+;93.0684:[C6H8N-H]+;94.0634:[C6H8N]+;95.0842:[C6H8N]+H+;96.0791:[C6H8N+H]+H+;97.0397:[C5H6O2-H]+;97.0772:[C6H10N]+H+;98.0602:[C5H7NO]+H+;99.0492:[C5H6O2]+H+;99.0633:[C5H7NO+H]+H+;100.0586:[C5H6O2+H]+H+;100.076:[C5H7NO+2H]+H+;101.0788:[C5H9NO+H]+H+;103.0551:[C4H8NO2]+H+;108.0449:[C6H8NO-2H]+;108.0817:[C7H10N]+;109.0876:[C7H10N]+H+;110.0613:[C6H8NO]+;112.1125:[C7H11N+2H]+H+;113.0699:[C6H7O2+H]+H+;114.0552:[C5H9NO2-H]+;122.0957:[C8H12N]+;124.1124:[C8H12N+H]+H+;125.071:[C7H8O2]+H+;125.1145:[C7H12N2]+H+;126.0782:[C7H8O2+H]+H+;127.0865:[C7H8O2+2H]+H+;135.0909:[C8H12N2-H]+;136.1125:[C9H11N+2H]+H+;137.0705:[C8H8O2]+H+;137.1183:[C8H13N2]+;147.048:[C9H9O2-2H]+;151.0551:[C8H10NO2-H]+;151.1231:[C9H14N2]+H+;152.107:[C9H13NO]+H+;154.0741:[C8H12NO2]+;161.107:[C10H13N2]+;169.134:[C9H15N2O+H]+H+;170.1369:[C9H15N2O+2H]+H+;172.1156:[C8H14N2O2+H]+H+;179.1213:[C10H14N2O]+H+;180.1027:[C10H13NO2]+H+;181.1025:[C10H13NO2+H]+H+;182.1066:[C9H15N2O2-H]+ UHFFFAOYSA LAJWZJCOWPUSOA 515.4290646177436 39.0227_3.8;43.0534_2.0;53.0389_2.1;55.0541_15.8;56.049_3.5;57.0204_3.4;57.0581_2.2;57.0688_2.6;58.065_1.8;68.0489_4.9;69.057_3.2;70.0652_389.1;71.0355_4.0;71.068_25.2;72.0806_178.8;78.0414_1.8;79.0552_1.7;80.0498_8.3;82.0646_10.2;83.0475_6.5;83.0687_2.4;84.0812_6.0;87.0449_2.1;89.0785_2.9;93.0684_2.0;94.0634_3.5;95.0842_1.7;96.0791_2.3;97.0397_18.9;97.0772_13.7;98.0602_262.9;99.0492_2.6;99.0633_7.5;100.0586_2.4;100.076_210.3;101.0788_4.3;103.0551_1.8;108.0449_1.9;108.0817_3.8;109.0876_7.9;110.0613_7.0;112.1125_16.8;113.0699_4.3;114.0552_3.7;122.0957_3.2;124.1124_441.7;125.071_29.4;125.1145_23.1;126.0782_8.5;127.0865_33.7;135.0909_3.0;136.1125_5.5;137.0705_30.5;137.1183_1.7;147.048_2.8;151.0551_3.5;151.1231_9.7;152.107_33.7;154.0741_462.7;161.107_1.8;169.134_999.0;170.1369_90.4;172.1156_2.6;179.1213_3.0;180.1027_67.3;181.1025_2.9;182.1066_3.0 67 161 19 19_CNP0104076 0.8766805312967366
0.7334382476100426 InChI=1S/C10H16N2O2/c11-9(10(13)14)5-1-2-6-12-7-3-4-8-12/h3-4,7-9H,1-2,5-6,11H2,(H,13,14) 1529.0;1325.0;1225.0;1103.0;653.0;2067.0;1226.0;2167.0;753.0;1324.0;696.0;708.0;696.0;360.0;653.0;305.0;796.0;405.0;1324.0;405.0;796.0;696.0;708.0;696.0;796.0;896.0;348.0;448.0;808.0;853.0;753.0;753.0;1291.0;448.0;348.0;348.0;448.0;853.0;1572.0;708.0;653.0;708.0;1574.0;653.0;808.0;908.0;348.0;348.0;1773.0;348.0;865.0;1673.0;1772.0;710.0;348.0;448.0;1686.0;1572.0;1586.0;1586.0;1772.0;853.0;1785.0;1572.0;1730.0;1729.0;348.0 2 39.0227:[c]([c])[c];43.0534:[C]([C])[C];53.0389:[c]([c][c])[c];55.0541:[C]([C][C])[C];56.049:[C]([C])[C][N];57.0204:[C]([C][N])=O;57.0581:[C]([C])[C][N];57.0688:[C]([C][C])[C];58.065:[C]([C])[C][N];68.0489:[c]1[c][c]n[c]1;69.057:[C][C][C][C][N];70.0652:[C][C][C][C][N];71.0355:[C]([C])([C]=O)[N];71.068:[C][C][C][C][N];72.0806:[C][C][C][C][N];73.084:[C][C][C][C][N];80.0498:[c]1[c][c]n([C])[c]1;82.0646:[c]1[c][c]n([C])[c]1;83.0475:[C]([C])[C]([C]=O)[N];83.0687:[C]([C][C][C][N])[C];84.0812:[C]([C][C][C][N])[C];87.0449:[C]([C])[C]C(=O)[O];89.0785:[C]([C])[C]([C][O])[N];93.0684:[c]1[c][c]n([C][C])[c]1;94.0634:[c]1[c][c]n([C][C])[c]1;95.0842:[c]1[c][c]n([C][C])[c]1;96.0791:[c]1[c][c]n([C][C])[c]1;97.0397:[C][C][C][C]C(=O)[O];97.0772:[C]([C][C])[C]n([c])[c];98.0602:[C][C][C][C]([C]=O)[N];99.0492:[C][C][C][C]C(=O)[O];99.0633:[C][C][C][C]([C]=O)[N];99.0902:[C]([C][C][C][N])[C][n];100.0586:[C][C][C][C]C(=O)[O];100.076:[C][C][C][C]([C]=O)[N];101.0788:[C][C][C][C]([C]=O)[N];103.0551:[C]([C])[C](C(=O)[O])[N];108.0817:[C]([C])[C]n1[c][c][c][c]1;109.0752:[C]([C][C][C][N])[C]n[c];109.0876:[C]([C])[C]n1[c][c][c][c]1;110.0613:[C]([C][C][C]([C]=O)[N])[C];110.0832:[C]([C][C][C][N])[C]n[c];112.1125:[C]([C][C])[C]n([c])[c][c];113.0699:[C]([C][C][C]C(=O)[O])[C];122.0957:[C]([C][C])[C]n1[c][c][c][c]1;124.1124:[C]([C][C])[C]n1[c][c][c][c]1;125.071:[C]([C][C][C]([C]=O)[N])[C][n];125.1145:[C]([C][C][C][N])[C]n([c])[c];126.0782:[C]([C][C][C]([C]=O)[N])[C][n];127.0865:[C]([C][C][C]([C]=O)[N])[C][n];135.0909:[C]([C][C][C][N])[C]n([c])[c][c];136.1125:[C]([C][C][C])[C]n1[c][c][c][c]1;137.0705:[C]([C][C][C]([C]=O)[N])[C]n[c];137.1183:[C]([C][C][C][N])[C]n([c])[c][c];138.0533:[C]([C][C][C]C(=O)[O])[C]n[c];151.0551:[C]([C][C][C]C(=O)[O])[C]n([c])[c];151.1231:[C]([C][C][C][N])[C]n1[c][c][c][c]1;154.0741:[C]([C][C][C]C(=O)[O])[C]n([c])[c];156.0838:[C]([C][C][C](C(=O)[O])[N])[C]n[c];161.107:[C]([C][C][C]([C])[N])[C]n1[c][c][c][c]1;169.134:[C]([C][C][C]([C][O])[N])[C]n([c])[c][c];170.1369:[C]([C][C][C]([C][O])[N])[C]n([c])[c][c];172.1156:[C]([C][C][C](C(=O)[O])[N])[C]n([c])[c];179.1213:[C]([C][C][C]([C]=O)[N])[C]n1[c][c][c][c]1;180.1027:[C]([C][C][C]C(=O)[O])[C]n1[c][c][c][c]1;181.1025:[C]([C][C][C]C(=O)[O])[C]n1[c][c][c][c]1;182.1066:[C]([C][C][C](C(=O)[O])[N])[C]n([c])[c][c] 196.121177752 CNP0314920 C10H16N2O2 39.0227:[C3H3]+;43.0534:[C3H6]+H+;53.0389:[C4H4]+H+;55.0541:[C4H8-H]+;56.049:[C3H6N]+;57.0204:[C2H2NO]+H+;57.0581:[C3H6N]+H+;57.0688:[C4H8]+H+;58.065:[C3H6N+H]+H+;68.0489:[C4H4N+H]+H+;69.057:[C4H8N-H]+;70.0652:[C4H8N]+;71.0355:[C3H4NO]+H+;71.068:[C4H8N]+H+;72.0806:[C4H8N+H]+H+;73.084:[C4H8N+2H]+H+;80.0498:[C5H6N]+;82.0646:[C5H6N+H]+H+;83.0475:[C4H6NO-H]+;83.0687:[C5H11N-2H]+;84.0812:[C5H11N-H]+;87.0449:[C4H5O2+H]+H+;89.0785:[C4H8NO+2H]+H+;93.0684:[C6H8N-H]+;94.0634:[C6H8N]+;95.0842:[C6H8N]+H+;96.0791:[C6H8N+H]+H+;97.0397:[C5H7O2-2H]+;97.0772:[C6H10N]+H+;98.0602:[C5H8NO]+;99.0492:[C5H7O2]+;99.0633:[C5H8NO]+H+;99.0902:[C5H11N2]+;100.0586:[C5H7O2]+H+;100.076:[C5H8NO+H]+H+;101.0788:[C5H8NO+2H]+H+;103.0551:[C4H8NO2]+H+;108.0817:[C7H10N]+;109.0752:[C6H11N2-2H]+;109.0876:[C7H10N]+H+;110.0613:[C6H10NO-2H]+;110.0832:[C6H11N2-H]+;112.1125:[C7H11N+2H]+H+;113.0699:[C6H10O2-H]+;122.0957:[C8H12N]+;124.1124:[C8H12N+H]+H+;125.071:[C6H10N2O-H]+;125.1145:[C7H12N2]+H+;126.0782:[C6H10N2O]+;127.0865:[C6H10N2O]+H+;135.0909:[C8H13N2-2H]+;136.1125:[C9H11N+2H]+H+;137.0705:[C7H11N2O-2H]+;137.1183:[C8H13N2]+;138.0533:[C7H10NO2-2H]+;151.0551:[C8H11NO2-2H]+;151.1231:[C9H14N2]+H+;154.0741:[C8H11NO2]+H+;156.0838:[C7H13N2O2-H]+;161.107:[C10H13N2]+;169.134:[C9H15N2O+H]+H+;170.1369:[C9H15N2O+2H]+H+;172.1156:[C8H14N2O2+H]+H+;179.1213:[C10H14N2O]+H+;180.1027:[C10H13NO2]+H+;181.1025:[C10H13NO2+H]+H+;182.1066:[C9H15N2O2-H]+ UHFFFAOYSA KVCPIDDKLUDCQJ 499.715480061736 39.0227_3.8;43.0534_2.0;53.0389_2.1;55.0541_15.8;56.049_3.5;57.0204_3.4;57.0581_2.2;57.0688_2.6;58.065_1.8;68.0489_4.9;69.057_3.2;70.0652_389.1;71.0355_4.0;71.068_25.2;72.0806_178.8;73.084_4.1;80.0498_8.3;82.0646_10.2;83.0475_6.5;83.0687_2.4;84.0812_6.0;87.0449_2.1;89.0785_2.9;93.0684_2.0;94.0634_3.5;95.0842_1.7;96.0791_2.3;97.0397_18.9;97.0772_13.7;98.0602_262.9;99.0492_2.6;99.0633_7.5;99.0902_5.3;100.0586_2.4;100.076_210.3;101.0788_4.3;103.0551_1.8;108.0817_3.8;109.0752_8.2;109.0876_7.9;110.0613_7.0;110.0832_4.2;112.1125_16.8;113.0699_4.3;122.0957_3.2;124.1124_441.7;125.071_29.4;125.1145_23.1;126.0782_8.5;127.0865_33.7;135.0909_3.0;136.1125_5.5;137.0705_30.5;137.1183_1.7;138.0533_2.2;151.0551_3.5;151.1231_9.7;154.0741_462.7;156.0838_6.3;161.107_1.8;169.134_999.0;170.1369_90.4;172.1156_2.6;179.1213_3.0;180.1027_67.3;181.1025_2.9;182.1066_3.0 67 161 19 19_CNP0314920 0.8734524296804338
0.7302069443489592 InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13) 753.0;753.0;1804.0;653.0;653.0;753.0;1303.0;1201.0;653.0;653.0;1061.0;753.0;958.0;653.0;958.0;360.0;653.0;1058.0;753.0;653.0;1463.0;808.0;908.0;958.0;653.0;958.0;1058.0;1158.0;448.0;405.0;1571.0;305.0;1291.0;1191.0;1091.0;1323.0;1091.0;1001.0;1001.0;1223.0;1001.0;1323.0;1101.0;1201.0;1496.0;1396.0;1449.0;1306.0;1596.0;1306.0;1553.0;405.0;1496.0;1396.0;1213.0;1496.0;610.0;1496.0;1596.0;1904.0;1496.0;1013.0;1396.0;1592.0;1549.0;1704.0 2 39.0227:[C][C][C];43.003:[N]=[C][O];43.0534:[C]([C])[C];55.0541:[C][C][C][C];56.049:[C]([C])[C][N];57.0204:C([C])(=[N])[O];57.0581:[C]([C])[C][N];57.0688:[C][C][C][C];58.065:[C]([C])[C][N];67.0042:[C]([C])C([N])=O;68.0489:[C]1[C][C]N=[C]1;69.057:[C]1[C][C]N=[C]1;70.0652:[C][C][C][C][N];71.0355:[C]([C])C(=[N])[O];71.068:[C][C][C][C][N];72.0806:[C][C][C][C][N];73.084:[C][C][C][C][N];83.0475:[C]1[C][C]N=C1[O];83.0687:[C]1[C][C][C][N][C]1;84.0322:[C]([C])(C([N])=O)[N];84.0812:[C]1[C][C][C][N][C]1;94.0634:[C]1[C][C][C]N([C]1)[C];95.0842:[C]1[C][C][C]N([C]1)[C];96.0791:[C]1[C][C][C]N([C]1)[C];97.0397:[C]([C][C][C]=O)[C][O];97.0772:[C]1[C][C][C]N([C]1)[C];98.0602:[C][C][C][C][N][C]=O;99.0232:C([C])(=N[C][C]=O)[O];99.0492:[C]([C][C][C]=O)[C][O];99.0633:[C][C][C][C][N][C]=O;100.0586:[C]([C][C][C]=O)[C][O];100.076:[C][C][C][C][N][C]=O;101.0788:[C][C][C][C][N][C]=O;108.0817:[C]1[C][C][C]N([C]1)[C][C];109.0876:[C]1[C][C][C]N([C]1)[C][C];110.0613:[C]([C])N([C][C])C([C])=O;112.0269:C([C])(=N[C]C([N])=O)[O];112.1125:[C]1[C][C][C]N([C]1)[C][C];113.0339:C([C])(=N[C]C([N])=O)[O];113.0699:[C]1[C][C]([C][N])N=C1[O];114.0552:[C]1[C][C]([C]=O)N=C1[O];122.0957:[C]1[C][C][C]N([C]1)[C][C][C];124.1124:[C]1[C][C][C]N([C]1)[C][C][C];125.071:[C]1[C][C](C([N][C])=O)N=[C]1;125.1145:[C]1[C][C][C]N([C]1)[C][C][C];126.0423:[C]1[C][C](C([N])=O)N=C1[O];126.0782:[C]1[C][C]([C][N][C])N=C1[O];127.0865:[C]1[C][C]([C][N][C])N=C1[O];135.0909:[C]1[C][C][C]N([C]1)[C][C]([C])[N];136.1125:[C]1[C][C][C]N([C]1)[C][C][C][C];137.0705:[C]1[C][C](C([N][C][C])=O)N=[C]1;137.1183:[C]1[C][C][C]N([C]1)[C][C][C][C];138.0533:[C]([C])N([C])C([C]N=[C][O])=O;142.1249:[C][C][C]C(N([C][C])[C][C])=O;151.1231:[C]1[C][C][C]N([C]1)[C][C]([C][C])[N];152.107:[C]1[C][C][C]N([C]1)C([C][C][C])=O;153.0661:[C]1[C][C](C([N][C][C])=O)N=C1[O];153.1388:[C]1[C][C][C]N([C]1)[C][C]([C][C])[N];154.0741:[C]1[C][C](C([N][C][C])=O)N=C1[O];155.0789:[C]1[C][C](C([N][C][C])=O)N=C1[O];156.0838:[C]1[C][C](C([N][C][C])=O)N=C1[O];161.107:[C]1[C][C][C]N([C]1)[C][C]2[C][C][C]=N2;169.134:[C]1[C][C][C]N([C]1)C([C]([C][C])[N])=O;179.1213:[C]1[C][C][C]N([C]1)C([C]2[C][C][C]=N2)=O;181.1025:[C][C][C][C][N]C([C]1[C][C]C(=N1)[O])=O;182.1066:[C][C][C][C][N]C([C]1[C][C]C(=N1)[O])=O 196.121177752 CNP0042683 C10H16N2O2 39.0227:[C3H5-2H]+;43.003:[CHNO]+;43.0534:[C3H6]+H+;55.0541:[C4H8-H]+;56.049:[C3H6N]+;57.0204:[C2H3NO]+;57.0581:[C3H6N]+H+;57.0688:[C4H8]+H+;58.065:[C3H6N+H]+H+;67.0042:[C3H3NO-2H]+;68.0489:[C4H4N+H]+H+;69.057:[C4H4N+2H]+H+;70.0652:[C4H8N]+;71.0355:[C3H5NO]+;71.068:[C4H8N]+H+;72.0806:[C4H8N+H]+H+;73.084:[C4H8N+2H]+H+;83.0475:[C4H6NO-H]+;83.0687:[C5H10N-H]+;84.0322:[C3H3N2O]+H+;84.0812:[C5H10N]+;94.0634:[C6H10N-2H]+;95.0842:[C6H10N-H]+;96.0791:[C6H10N]+;97.0397:[C5H6O2-H]+;97.0772:[C6H10N]+H+;98.0602:[C5H8NO]+;99.0232:[C4H4NO2]+H+;99.0492:[C5H6O2]+H+;99.0633:[C5H8NO]+H+;100.0586:[C5H6O2+H]+H+;100.076:[C5H8NO+H]+H+;101.0788:[C5H8NO+2H]+H+;108.0817:[C7H11N-H]+;109.0876:[C7H11N]+;110.0613:[C6H9NO-H]+;112.0269:[C4H4N2O2]+;112.1125:[C7H11N+2H]+H+;113.0339:[C4H4N2O2]+H+;113.0699:[C5H6N2O+2H]+H+;114.0552:[C5H6NO2+H]+H+;122.0957:[C8H13N-H]+;124.1124:[C8H13N]+H+;125.071:[C6H6N2O+2H]+H+;125.1145:[C8H13N+H]+H+;126.0423:[C5H6N2O2]+;126.0782:[C6H8N2O+H]+H+;127.0865:[C6H8N2O+2H]+H+;135.0909:[C8H13N2-2H]+;136.1125:[C9H15N-H]+;137.0705:[C7H8N2O]+H+;137.1183:[C9H15N]+;138.0533:[C6H8N2O2-2H]+;142.1249:[C8H13NO+2H]+H+;151.1231:[C9H15N2]+;152.107:[C9H15NO-H]+;153.0661:[C7H10N2O2-H]+;153.1388:[C9H15N2+H]+H+;154.0741:[C7H10N2O2]+;155.0789:[C7H10N2O2]+H+;156.0838:[C7H10N2O2+H]+H+;161.107:[C10H15N2-2H]+;169.134:[C9H15N2O+H]+H+;179.1213:[C10H14N2O]+H+;181.1025:[C9H14N2O2-H]+;182.1066:[C9H14N2O2]+ UHFFFAOYSA GOWRRBABHQUJMX 497.5138874046866 39.0227_3.8;43.003_3.3;43.0534_2.0;55.0541_15.8;56.049_3.5;57.0204_3.4;57.0581_2.2;57.0688_2.6;58.065_1.8;67.0042_3.7;68.0489_4.9;69.057_3.2;70.0652_389.1;71.0355_4.0;71.068_25.2;72.0806_178.8;73.084_4.1;83.0475_6.5;83.0687_2.4;84.0322_4.6;84.0812_6.0;94.0634_3.5;95.0842_1.7;96.0791_2.3;97.0397_18.9;97.0772_13.7;98.0602_262.9;99.0232_1.9;99.0492_2.6;99.0633_7.5;100.0586_2.4;100.076_210.3;101.0788_4.3;108.0817_3.8;109.0876_7.9;110.0613_7.0;112.0269_10.2;112.1125_16.8;113.0339_1.9;113.0699_4.3;114.0552_3.7;122.0957_3.2;124.1124_441.7;125.071_29.4;125.1145_23.1;126.0423_7.3;126.0782_8.5;127.0865_33.7;135.0909_3.0;136.1125_5.5;137.0705_30.5;137.1183_1.7;138.0533_2.2;142.1249_7.2;151.1231_9.7;152.107_33.7;153.0661_37.9;153.1388_31.5;154.0741_462.7;155.0789_37.9;156.0838_6.3;161.107_1.8;169.134_999.0;179.1213_3.0;181.1025_2.9;182.1066_3.0 66 161 19 19_CNP0042683 0.8659202779469551
0.6753221399147193 InChI=1S/C10H16N2O2/c1-7(2)14-10(13)12-5-8-3-4-11-9(8)6-12/h8-9,11H,1,3-6H2,2H3 1396.0;1001.0;460.0;360.0;360.0;1549.0;970.0;460.0;1555.0;1363.0;958.0;1044.0;1592.0;1013.0;1044.0;843.0;1058.0;710.0;1144.0;348.0;348.0;796.0;696.0;696.0;1056.0;796.0;1058.0;1158.0;1158.0;753.0;1353.0;653.0;958.0;653.0;405.0;1115.0;1158.0;1015.0;710.0;610.0;1113.0;610.0;1213.0;1058.0;1596.0;1213.0;1013.0;405.0;1113.0;653.0;1013.0;1203.0;1113.0;1013.0;1113.0;1303.0;1001.0;1101.0 2 39.0227:[C][C][C];43.003:[N][C]=O;43.0534:[C](=[C])[C];53.0389:[C]([C])[C][C];55.0541:[C][C][C][C];56.049:[C]([C])[N][C];57.0204:[N]([C])[C]=O;57.0581:[C]([C])[N][C];57.0688:[C][C][C][C];58.065:[C]([C])[N][C];68.0489:[C]1[C][C][C][N]1;69.057:[C]1[C][C][C][N]1;70.0652:[C]1[C][C][C][N]1;71.0355:N([C])([C])[C]=O;71.068:[C]1[C][C][C][N]1;72.0806:[C]([C][C][C])[N];80.0498:[C]1([C])[C][N][C][C]1;81.0437:[C]1[C][N][C][C]1[N];82.0646:[C]1[C][C][C]([C])[N]1;83.0475:C(=[C])([C])O[C][N];83.0687:[C]1[C][C][C]([C])[N]1;84.0635:[C]1[C][N][C][C]1[N];84.0812:[C]1[C][C][C]([C])[N]1;87.0449:C(=[C])([C])O[C]=O;94.0634:[C][C][C]1[C][N][C][C]1;95.049:[C]1([C])[C][N][C][C]1[N];95.0842:[C][C][C]1[C][N][C][C]1;96.0791:[C]1[C][C]([C])[C]([C])[N]1;97.0772:[C]1[C][C]([C])[C]([C])[N]1;98.0602:[C]1[C]N([C][C]1)[C]=O;99.0232:C(=[C])([C])OC([N])=O;99.0633:[C]1[C]N([C][C]1)[C]=O;99.0902:[C]1([C])[C][N][C][C]1[N];100.076:C(=[C])([C])O[C][N][C];108.0449:[C]1([C])[C]N([C][C]1)[C]=O;110.0613:[C]1([C])[C]N([C][C]1)[C]=O;110.0832:[C]1[C][C]2[C][N][C][C]2[N]1;113.0699:[C]1[C]N([C][C]1[N])[C]=O;114.0552:C(=[C])([C])OC([N][C])=O;125.071:[C]1([C])[C]N([C][C]1[N])[C]=O;125.1145:[C]1[C][C]2[C]N([C][C]2[N]1)[C];126.0423:[C]1[C]N([C][C]1[N])C(=O)[O];126.0782:[C]1([C])[C]N([C][C]1[N])[C]=O;127.0865:[C]1([C])[C]N([C][C]1[N])[C]=O;137.0705:[C]1[C][C]2[C]N([C][C]2[N]1)[C][O];138.0533:[C](=[C])OC(N1[C][C][C][C]1)=O;151.0551:[C](=[C])OC(N1[C][C]([C])[C][C]1)=O;152.107:C(=[C])([C])O[C]N1[C][C]([C])[C][C]1;153.0661:[C](=[C])OC(N1[C][C][C]([C]1)[N])=O;154.0741:[C]1[C][C]2[C]N([C][C]2[N]1)C(=O)[O];155.0789:[C]1[C][C]2[C]N([C][C]2[N]1)C(=O)[O];156.0838:[C]1[C][C]2[C]N([C][C]2[N]1)C(=O)[O];169.134:[C]1[C][C]2[C]N([C][C]2[N]1)[C]O[C][C];172.1156:C(=[C])([C])OC(N([C])[C][C][N][C])=O;179.1213:[C]1[C][C]2[C]N([C][C]2[N]1)[C]OC(=[C])[C];180.1027:[C][C][C]1[C]N([C][C]1)C(=O)OC(=[C])[C];181.1025:[C]1[C][C]2[C]N([C][C]2[N]1)C(=O)O[C]=[C];182.1066:[C]1[C][C]2[C]N([C][C]2[N]1)C(=O)O[C]=[C] 196.121177752 CNP0344735 C10H16N2O2 39.0227:[C3H5-2H]+;43.003:[CNO]+H+;43.0534:[C3H5+H]+H+;53.0389:[C4H6-H]+;55.0541:[C4H7]+;56.049:[C3H6N]+;57.0204:[C2H2NO]+H+;57.0581:[C3H6N]+H+;57.0688:[C4H7+H]+H+;58.065:[C3H6N+H]+H+;68.0489:[C4H7N-H]+;69.057:[C4H7N]+;70.0652:[C4H7N]+H+;71.0355:[C3H4NO]+H+;71.068:[C4H7N+H]+H+;72.0806:[C4H8N+H]+H+;80.0498:[C5H8N-2H]+;81.0437:[C4H7N2-2H]+;82.0646:[C5H9N-H]+;83.0475:[C4H5NO]+;83.0687:[C5H9N]+;84.0635:[C4H7N2]+H+;84.0812:[C5H9N]+H+;87.0449:[C4H5O2+H]+H+;94.0634:[C6H10N-2H]+;95.049:[C5H9N2-2H]+;95.0842:[C6H10N-H]+;96.0791:[C6H11N-H]+;97.0772:[C6H11N]+;98.0602:[C5H6NO+H]+H+;99.0232:[C4H5NO2]+;99.0633:[C5H6NO+2H]+H+;99.0902:[C5H9N2+H]+H+;100.076:[C5H7NO+2H]+H+;108.0449:[C6H8NO-2H]+;110.0613:[C6H8NO]+;110.0832:[C6H11N2-H]+;113.0699:[C5H7N2O+H]+H+;114.0552:[C5H7NO2]+H+;125.071:[C6H9N2O]+;125.1145:[C7H11N2+H]+H+;126.0423:[C5H7N2O2-H]+;126.0782:[C6H9N2O]+H+;127.0865:[C6H9N2O+H]+H+;137.0705:[C7H11N2O-2H]+;138.0533:[C7H8NO2]+;151.0551:[C8H10NO2-H]+;152.107:[C9H13NO]+H+;153.0661:[C7H9N2O2]+;154.0741:[C7H11N2O2-H]+;155.0789:[C7H11N2O2]+;156.0838:[C7H11N2O2]+H+;169.134:[C9H14N2O+2H]+H+;172.1156:[C8H13N2O2+2H]+H+;179.1213:[C10H16N2O-H]+;180.1027:[C10H15NO2-H]+;181.1025:[C9H13N2O2]+;182.1066:[C9H13N2O2]+H+ UHFFFAOYSA RRCVNZPBRGZORM 460.1190740235702 39.0227_3.8;43.003_3.3;43.0534_2.0;53.0389_2.1;55.0541_15.8;56.049_3.5;57.0204_3.4;57.0581_2.2;57.0688_2.6;58.065_1.8;68.0489_4.9;69.057_3.2;70.0652_389.1;71.0355_4.0;71.068_25.2;72.0806_178.8;80.0498_8.3;81.0437_1.9;82.0646_10.2;83.0475_6.5;83.0687_2.4;84.0635_1.7;84.0812_6.0;87.0449_2.1;94.0634_3.5;95.049_1.7;95.0842_1.7;96.0791_2.3;97.0772_13.7;98.0602_262.9;99.0232_1.9;99.0633_7.5;99.0902_5.3;100.076_210.3;108.0449_1.9;110.0613_7.0;110.0832_4.2;113.0699_4.3;114.0552_3.7;125.071_29.4;125.1145_23.1;126.0423_7.3;126.0782_8.5;127.0865_33.7;137.0705_30.5;138.0533_2.2;151.0551_3.5;152.107_33.7;153.0661_37.9;154.0741_462.7;155.0789_37.9;156.0838_6.3;169.134_999.0;172.1156_2.6;179.1213_3.0;180.1027_67.3;181.1025_2.9;182.1066_3.0 58 161 19 19_CNP0344735 0.8352445366080233
0.6497871619012935 InChI=1S/C10H16N2O2/c11-7-10(14)12-9(13)6-8-4-2-1-3-5-8/h2,4,8H,1,3,5-7,11H2,(H,12,13,14) 1191.0;796.0;696.0;696.0;696.0;796.0;1303.0;653.0;696.0;1639.0;796.0;1903.0;696.0;796.0;405.0;360.0;1060.0;305.0;405.0;696.0;1001.0;1244.0;1409.0;1101.0;708.0;1309.0;1191.0;1409.0;348.0;708.0;448.0;1001.0;653.0;808.0;808.0;1309.0;908.0;1101.0;1191.0;448.0;1201.0;1409.0;1001.0;1309.0;1256.0;1201.0;765.0;1056.0;1156.0;1256.0;1056.0;1001.0;1001.0 2 39.0227:[C]([C])=[C];43.003:[N]=[C][O];43.0534:[C]([C])[C];53.0389:[C]([C][C])=[C];55.0541:[C]([C][C])=[C];57.0204:[C]([C][N])=O;57.0688:[C][C][C][C];71.0355:[C][C]C(=[N])[O];79.0552:[C](=[C])[C]([C][C])[C];81.0437:[C](=[C])[C][C][C][O];83.0475:[C]([C])[C]C(=[N])[O];84.0322:C([C][N])(N=[C])=O;84.0635:[C]([C])[C][C][C][O];87.0449:[C]([C][N])N=[C][O];95.049:[C](=[C])[C]([C])[C][C][O];95.0842:[C]=1[C][C][C][C]([C]1)[C];97.0397:[C]([C])=NC([C][N])=O;97.1067:[C]=1[C][C][C][C]([C]1)[C];98.0602:[C]([C])[C][C]C(=[N])[O];99.0232:C([C])(=NC([C])=O)[O];99.0492:[C]([C])=NC([C][N])=O;99.0633:[C]([C])=NC([C][N])=O;99.0902:[C]([C])[C][C][C][C][O];100.0586:[C]([C])=NC([C][N])=O;100.076:[C]([C])[C][C]C(=[N])[O];101.0788:C([C])(=N[C][C][N])[O];103.0551:C([C][N])(N=[C][O])=O;108.0449:[C](=[C])[C]([C])[C]C(=[N])[O];109.0752:[C](=[C])[C]([C][C])[C][C][O];110.0613:[C](=[C])[C]([C])[C]C(=[N])[O];110.0832:[C](=[C])[C]([C][C])[C][C][O];113.0699:[C][C][C]=NC([C][N])=O;114.0552:[C][C]C(=NC([C])=O)[O];122.0957:[C]=1[C][C][C][C]([C]1)[C][C]=[N];125.071:[C]([C])[C][C]=NC([C][N])=O;126.0782:[C]([C])[C][C]=NC([C][N])=O;127.0865:[C]([C])[C][C]=NC([C][N])=O;137.0705:[C](=[C])[C][C][C]=NC([C][N])=O;138.0533:[C](=[C])[C][C]C(=NC([C])=O)[O];151.0551:[C](=[C])[C]([C])[C]C(=NC([C])=O)[O];152.107:[C]=1[C][C][C][C]([C]1)[C]C(=N[C])[O];153.0661:[C](=[C])[C][C]C(=NC([C][N])=O)[O];154.0741:[C](=[C])[C][C]C(=NC([C][N])=O)[O];155.0789:[C](=[C])[C][C]C(=NC([C][N])=O)[O];156.0838:[C]([C])[C][C]C(=NC([C][N])=O)[O];161.107:[C]=1[C][C][C][C]([C]1)[C][C]=N[C][C][N];169.134:[C](=[C])[C]([C][C])[C]C(=N[C][C][N])[O];170.1369:[C]([C])[C][C]([C])[C]C(=N[C][C][N])[O];172.1156:[C]([C])[C][C][C]C(=NC([C][N])=O)[O];179.1213:[C]=1[C][C][C][C]([C]1)[C][C]=NC([C][N])=O;180.1027:[C]=1[C][C][C][C]([C]1)[C]C(=NC([C])=O)[O];181.1025:[C]=1[C][C][C][C]([C]1)[C]C(=NC([C])=O)[O];182.1066:[C](=[C])[C]([C][C])[C]C(=NC([C][N])=O)[O] 196.121177752 CNP0321260 C10H16N2O2 39.0227:[C3H4-H]+;43.003:[CHNO]+;43.0534:[C3H6]+H+;53.0389:[C4H6-H]+;55.0541:[C4H6]+H+;57.0204:[C2H4NO-H]+;57.0688:[C4H7+H]+H+;71.0355:[C3H4NO]+H+;79.0552:[C6H9-2H]+;81.0437:[C5H6O-H]+;83.0475:[C4H6NO-H]+;84.0322:[C3H3N2O]+H+;84.0635:[C5H8O]+;87.0449:[C3H5N2O+H]+H+;95.049:[C6H8O-H]+;95.0842:[C7H11]+;97.0397:[C4H5N2O]+;97.1067:[C7H11+H]+H+;98.0602:[C5H8NO]+;99.0232:[C4H4NO2]+H+;99.0492:[C4H5N2O+H]+H+;99.0633:[C4H5N2O+H]+H+;99.0902:[C6H10O]+H+;100.0586:[C4H5N2O+2H]+H+;100.076:[C5H8NO+H]+H+;101.0788:[C4H7N2O+H]+H+;103.0551:[C3H5N2O2+H]+H+;108.0449:[C6H8NO-2H]+;109.0752:[C7H10O-H]+;110.0613:[C6H8NO]+;110.0832:[C7H10O]+;113.0699:[C5H6N2O+2H]+H+;114.0552:[C5H5NO2+2H]+H+;122.0957:[C8H10N+H]+H+;125.071:[C6H8N2O]+H+;126.0782:[C6H8N2O+H]+H+;127.0865:[C6H8N2O+2H]+H+;137.0705:[C7H8N2O]+H+;138.0533:[C7H7NO2]+H+;151.0551:[C8H9NO2]+;152.107:[C9H12NO+H]+H+;153.0661:[C7H10N2O2-H]+;154.0741:[C7H10N2O2]+;155.0789:[C7H10N2O2]+H+;156.0838:[C7H12N2O2]+;161.107:[C10H15N2-2H]+;169.134:[C9H14N2O+2H]+H+;170.1369:[C9H15N2O+2H]+H+;172.1156:[C8H14N2O2+H]+H+;179.1213:[C10H14N2O]+H+;180.1027:[C10H13NO2]+H+;181.1025:[C10H13NO2+H]+H+;182.1066:[C9H14N2O2]+ UHFFFAOYSA VHMMMWQOFNHXOS 442.7212578639617 39.0227_3.8;43.003_3.3;43.0534_2.0;53.0389_2.1;55.0541_15.8;57.0204_3.4;57.0688_2.6;71.0355_4.0;79.0552_1.7;81.0437_1.9;83.0475_6.5;84.0322_4.6;84.0635_1.7;87.0449_2.1;95.049_1.7;95.0842_1.7;97.0397_18.9;97.1067_2.2;98.0602_262.9;99.0232_1.9;99.0492_2.6;99.0633_7.5;99.0902_5.3;100.0586_2.4;100.076_210.3;101.0788_4.3;103.0551_1.8;108.0449_1.9;109.0752_8.2;110.0613_7.0;110.0832_4.2;113.0699_4.3;114.0552_3.7;122.0957_3.2;125.071_29.4;126.0782_8.5;127.0865_33.7;137.0705_30.5;138.0533_2.2;151.0551_3.5;152.107_33.7;153.0661_37.9;154.0741_462.7;155.0789_37.9;156.0838_6.3;161.107_1.8;169.134_999.0;170.1369_90.4;172.1156_2.6;179.1213_3.0;180.1027_67.3;181.1025_2.9;182.1066_3.0 53 161 19 19_CNP0321260 0.8238025905661125
0.6347797471089872 InChI=1S/C10H16N2O2/c1-7(13)12-6-8-5-11-4-2-3-9(14-8)10(11)12/h8-10H,2-6H2,1H3 753.0;653.0;653.0;753.0;1418.0;958.0;653.0;1504.0;1418.0;1318.0;1001.0;1418.0;610.0;1001.0;820.0;1461.0;1101.0;348.0;348.0;1406.0;1306.0;1306.0;653.0;1349.0;1449.0;1318.0;1318.0;1318.0;1263.0;1275.0;1318.0;1461.0;1361.0;1406.0;1318.0;1263.0;1318.0;1306.0;1306.0;1306.0;1406.0;1318.0;1418.0;1473.0;1373.0;1363.0;1573.0;1058.0;1318.0;1430.0;1330.0;958.0;1430.0;958.0;1058.0;1225.0;1158.0;1025.0;1101.0;1201.0 2 39.0227:[C]([C])[C];43.003:[N][C]=O;43.0534:[C][C][C];53.0389:[C]([C])[C][C];55.0541:[C]([C])[C][C];56.049:[C]([C])[N][C];57.0204:C([C])([N])=O;57.0581:[C]([C])[N][C];57.0688:[C]([C][C])[C];58.065:[C]([C])[N][C];68.0489:[C][C][C][N][C];69.057:[C][C][C][N][C];70.0652:[C][C][C][N][C];71.0355:C([C])([N][C])=O;71.068:[C][C][C][N][C];72.0806:[C][C][C][N][C];82.0646:[C]([C])[N][C][C][C];83.0475:C([C])([N][C][C])=O;83.0687:[C]([C])[N][C][C][C];84.0322:C([C])([N][C][N])=O;84.0635:[C]([C][C])[C]([C])[O];84.0812:[C]([C])[N][C][C][C];95.0842:[C]([C])N([C])[C][C][C];96.0791:[C]([C])N([C])[C][C][C];97.0397:C([C])([N][C][N][C])=O;97.0772:[C][C][C][N][C][C][C];98.0602:[C]1([C][N][C][C]O1)[C];99.0232:C([C])([N][C][C][O])=O;99.0492:C([C])([N][C][N][C])=O;99.0633:C([C])([N][C][N][C])=O;99.0902:[C]([C])[C]O[C]([C])[C];100.0586:C([C])([N][C][N][C])=O;100.076:[C]([C])[N][C][C]([C])[O];101.0788:[C]([C])[N][C][C]([C])[O];108.0817:[C]1[C][C]N([C][C])[C][C]1;109.0876:[C]1[C][C]N([C][C])[C][C]1;110.0613:[C]1([C][N][C][C]([C])O1)[C];112.1125:[C]1[C][C]N([C][C])[C][C]1;113.0699:[C]12[C][N][C]([C]O1)[N][C]2;114.0552:C([C])([N][C][C]([C])[O])=O;122.0957:[C]1[C][C]N([C][C][C])[C][C]1;124.1124:[C]1[C][C]N([C][C][C])[C][C]1;125.071:[C]12[C][N][C]([C]([C])O1)[N][C]2;125.1145:[C]1[C][C]N([C][C][C])[C][C]1;126.0782:[C]12[C][N][C]([C]([C])O1)[N][C]2;127.0865:[C]12[C][N][C]([C]([C])O1)[N][C]2;135.0909:[C]1[C][C]N2[C][C][C][N][C]2[C]1;137.0705:[C]([C])[C]1[C]2[N][C][C]([C][N]2)O1;137.1183:[C]1[C][C]N2[C][C][C][N][C]2[C]1;138.0533:[C]12[C][N][C]([C]O1)N([C]2)[C]=O;151.0551:[C]12[C][N][C]([C]([C])O1)N([C]2)[C]=O;153.0661:C([C])(N1[C][C]2[C][N][C]1[C]O2)=O;154.0741:C([C])(N1[C][C]2[C][N][C]1[C]O2)=O;155.0789:C([C])(N1[C][C]2[C][N][C]1[C]O2)=O;156.0838:C([C])(N1[C][C]2[C][N][C]1[C]O2)=O;169.134:[C]([C])N([C])[C]([C][C])N([C])C([C])=O;172.1156:[C][C][C][N][C][C]([C][N]C([C])=O)[O];179.1213:[C]1[C][C]N2[C][C][C]N(C([C])=O)[C]2[C]1;181.1025:[C]1[C][C]N2[C][C]3[C]N([C]=O)[C]2[C]1O3;182.1066:[C]1[C][C]N2[C][C]3[C]N([C]=O)[C]2[C]1O3 196.121177752 CNP0115694 C10H16N2O2 39.0227:[C3H4-H]+;43.003:[CNO]+H+;43.0534:[C3H6]+H+;53.0389:[C4H6-H]+;55.0541:[C4H6]+H+;56.049:[C3H6N]+;57.0204:[C2H3NO]+;57.0581:[C3H6N]+H+;57.0688:[C4H7+H]+H+;58.065:[C3H6N+H]+H+;68.0489:[C4H7N-H]+;69.057:[C4H7N]+;70.0652:[C4H7N]+H+;71.0355:[C3H5NO]+;71.068:[C4H8N]+H+;72.0806:[C4H8N+H]+H+;82.0646:[C5H8N]+;83.0475:[C4H5NO]+;83.0687:[C5H8N]+H+;84.0322:[C3H4N2O]+;84.0635:[C5H8O]+;84.0812:[C5H9N]+H+;95.0842:[C6H10N-H]+;96.0791:[C6H10N]+;97.0397:[C4H6N2O-H]+;97.0772:[C6H11N]+;98.0602:[C5H7NO]+H+;99.0232:[C4H5NO2]+;99.0492:[C4H6N2O]+H+;99.0633:[C4H6N2O]+H+;99.0902:[C6H10O]+H+;100.0586:[C4H6N2O+H]+H+;100.076:[C5H9NO]+H+;101.0788:[C5H9NO+H]+H+;108.0817:[C7H11N-H]+;109.0876:[C7H11N]+;110.0613:[C6H9NO-H]+;112.1125:[C7H11N+2H]+H+;113.0699:[C5H7N2O+H]+H+;114.0552:[C5H8NO2]+;122.0957:[C8H13N-H]+;124.1124:[C8H13N]+H+;125.071:[C6H9N2O]+;125.1145:[C8H13N+H]+H+;126.0782:[C6H9N2O]+H+;127.0865:[C6H9N2O+H]+H+;135.0909:[C8H13N2-2H]+;137.0705:[C7H11N2O-2H]+;137.1183:[C8H13N2]+;138.0533:[C6H7N2O2-H]+;151.0551:[C7H9N2O2-2H]+;153.0661:[C7H10N2O2-H]+;154.0741:[C7H10N2O2]+;155.0789:[C7H10N2O2]+H+;156.0838:[C7H10N2O2+H]+H+;169.134:[C9H15N2O+H]+H+;172.1156:[C8H14N2O2+H]+H+;179.1213:[C10H16N2O-H]+;181.1025:[C9H13N2O2]+;182.1066:[C9H13N2O2]+H+ UHFFFAOYSA CGXUGFFFWCZWDQ 432.4962150442555 39.0227_3.8;43.003_3.3;43.0534_2.0;53.0389_2.1;55.0541_15.8;56.049_3.5;57.0204_3.4;57.0581_2.2;57.0688_2.6;58.065_1.8;68.0489_4.9;69.057_3.2;70.0652_389.1;71.0355_4.0;71.068_25.2;72.0806_178.8;82.0646_10.2;83.0475_6.5;83.0687_2.4;84.0322_4.6;84.0635_1.7;84.0812_6.0;95.0842_1.7;96.0791_2.3;97.0397_18.9;97.0772_13.7;98.0602_262.9;99.0232_1.9;99.0492_2.6;99.0633_7.5;99.0902_5.3;100.0586_2.4;100.076_210.3;101.0788_4.3;108.0817_3.8;109.0876_7.9;110.0613_7.0;112.1125_16.8;113.0699_4.3;114.0552_3.7;122.0957_3.2;124.1124_441.7;125.071_29.4;125.1145_23.1;126.0782_8.5;127.0865_33.7;135.0909_3.0;137.0705_30.5;137.1183_1.7;138.0533_2.2;151.0551_3.5;153.0661_37.9;154.0741_462.7;155.0789_37.9;156.0838_6.3;169.134_999.0;172.1156_2.6;179.1213_3.0;181.1025_2.9;182.1066_3.0 60 161 19 19_CNP0115694 0.8140273129297487
0.5269524358897021 InChI=1S/C10H16N2O2/c1-6(13)11(2)9-8-5-12-4-3-7(14-8)10(9)12/h7-10H,3-5H2,1-2H3 958.0;958.0;1058.0;1158.0;1461.0;1461.0;1504.0;1418.0;1318.0;1001.0;1461.0;610.0;1001.0;820.0;1101.0;305.0;305.0;1361.0;1361.0;1361.0;405.0;1461.0;1639.0;1404.0;1406.0;1404.0;1306.0;1504.0;1616.0;1516.0;1416.0;1416.0;1516.0;1058.0;1158.0;1449.0;1158.0;1025.0;1025.0;796.0;1306.0;1404.0;958.0;958.0;1058.0;1225.0;710.0;1025.0;1549.0;1158.0 2 39.0227:[C]([C])[C];43.0534:[C][C][C];53.0389:[C][C][C][C];55.0541:[C][C][C][C];56.049:[C]([C])[N][C];57.0204:C([C])([N])=O;57.0581:[C]([C])[N][C];58.065:[C]([C])[N][C];68.0489:[C]([C])[C][N][C];69.057:[C]([C])[C][N][C];70.0652:[C]([C])[N][C][C];71.0355:C([C])([N][C])=O;71.068:[C]([C])[N][C][C];72.0806:[C]([C])N([C])[C];82.0646:[C]([C])[C]N([C])[C];83.0475:[C][C][C]O[C][C];83.0687:[C]([C])[C]N([C])[C];84.0635:[C][C][C]O[C][C];84.0812:[C]([C])[C]N([C])[C];93.0684:[C]1[C][C][C]N1[C][C];94.0634:[C]1[C][C][C]N1[C][C];95.0842:[C]1[C][C][C]N1[C][C];96.0791:[C]1[C][C][C]N1[C][C];97.0772:[C]1[C][C][C]N1[C][C];98.0602:[C]12[C][N][C]([C]O1)[C]2;99.0633:[C]12[C][N][C]([C]O1)[C]2;100.076:[C]([C])O[C][C][N][C];108.0449:[C]1([C])[C]2[C][C]([C][N]2)O1;108.0817:[C]1[C][C][C]2[C][C][C]N12;109.0876:[C]1[C][C][C]2[C][C][C]N12;110.0613:[C]1[C][C]2[C]N1[C][C]O2;113.0699:C([C])(N([C])[C][C][N])=O;114.0552:C([C])(N([C])[C][C][O])=O;125.071:[C]12[C][N][C]([C]O1)[C]2[N][C];126.0782:[C]12[C][N][C]([C]O1)[C]2[N][C];127.0865:[C]12[C][N][C]([C]O1)[C]2[N][C];135.0909:[C]1[C][C][C]2[C]([C][C]N12)[N][C];137.0705:[C]1[C][C]2[C]3[C]([C]([C]N13)O2)[N];137.1183:[C]1[C][C][C]2[C]([C][C]N12)[N][C];138.0533:C([C])(N([C])[C]1[C]O[C][C]1)=O;151.0551:C([C])([N][C]1[C]2[C][N][C]1[C]O2)=O;153.0661:C([C])([N][C]1[C]2[C][N][C]1[C]O2)=O;154.0741:C([C])([N][C]1[C]2[C][N][C]1[C]O2)=O;155.0789:C([C])([N][C]1[C]2[C][N][C]1[C]O2)=O;156.0838:C([C])([N][C]1[C]2[C][N][C]1[C]O2)=O;169.134:C([C])(N([C])[C][C]([C][C])N([C])[C])=O;172.1156:[C]([C])[N][C][C]([C]N([C])C([C])=O)[O];179.1213:[C]1[C][C][C]2[C]([C][C]N12)N([C])C([C])=O;181.1025:[C]1[C][C]2[C]3[C]([C]([C]N13)O2)[N]C([C])=O;182.1066:[C]1[C][C]2[C]3[C]([C]([C]N13)O2)[N]C([C])=O 196.121177752 CNP0184464 C10H16N2O2 39.0227:[C3H4-H]+;43.0534:[C3H5+H]+H+;53.0389:[C4H6-H]+;55.0541:[C4H6]+H+;56.049:[C3H6N]+;57.0204:[C2H3NO]+;57.0581:[C3H6N]+H+;58.065:[C3H6N+H]+H+;68.0489:[C4H6N]+;69.057:[C4H6N]+H+;70.0652:[C4H7N]+H+;71.0355:[C3H6NO-H]+;71.068:[C4H7N+H]+H+;72.0806:[C4H7N+2H]+H+;82.0646:[C5H8N]+;83.0475:[C5H8O-H]+;83.0687:[C5H8N]+H+;84.0635:[C5H8O]+;84.0812:[C5H8N+H]+H+;93.0684:[C6H9N-2H]+;94.0634:[C6H9N-H]+;95.0842:[C6H9N]+;96.0791:[C6H9N]+H+;97.0772:[C6H9N+H]+H+;98.0602:[C5H6NO+H]+H+;99.0633:[C5H6NO+2H]+H+;100.076:[C5H8NO+H]+H+;108.0449:[C6H8NO-2H]+;108.0817:[C7H10N]+;109.0876:[C7H10N]+H+;110.0613:[C6H9NO-H]+;113.0699:[C5H8N2O]+H+;114.0552:[C5H8NO2]+;125.071:[C6H9N2O]+;126.0782:[C6H9N2O]+H+;127.0865:[C6H9N2O+H]+H+;135.0909:[C8H13N2-2H]+;137.0705:[C7H10N2O-H]+;137.1183:[C8H13N2]+;138.0533:[C7H10NO2-2H]+;151.0551:[C7H9N2O2-2H]+;153.0661:[C7H9N2O2]+;154.0741:[C7H9N2O2]+H+;155.0789:[C7H9N2O2+H]+H+;156.0838:[C7H9N2O2+2H]+H+;169.134:[C9H15N2O+H]+H+;172.1156:[C8H14N2O2+H]+H+;179.1213:[C10H16N2O-H]+;181.1025:[C9H13N2O2]+;182.1066:[C9H13N2O2]+H+ UHFFFAOYSA YIZSKLHCDNIMHK 359.0299392326346 39.0227_3.8;43.0534_2.0;53.0389_2.1;55.0541_15.8;56.049_3.5;57.0204_3.4;57.0581_2.2;58.065_1.8;68.0489_4.9;69.057_3.2;70.0652_389.1;71.0355_4.0;71.068_25.2;72.0806_178.8;82.0646_10.2;83.0475_6.5;83.0687_2.4;84.0635_1.7;84.0812_6.0;93.0684_2.0;94.0634_3.5;95.0842_1.7;96.0791_2.3;97.0772_13.7;98.0602_262.9;99.0633_7.5;100.076_210.3;108.0449_1.9;108.0817_3.8;109.0876_7.9;110.0613_7.0;113.0699_4.3;114.0552_3.7;125.071_29.4;126.0782_8.5;127.0865_33.7;135.0909_3.0;137.0705_30.5;137.1183_1.7;138.0533_2.2;151.0551_3.5;153.0661_37.9;154.0741_462.7;155.0789_37.9;156.0838_6.3;169.134_999.0;172.1156_2.6;179.1213_3.0;181.1025_2.9;182.1066_3.0 50 161 19 19_CNP0184464 0.7603701681961298
0.5243314954994124 InChI=1S/C10H16N2O2/c1-2-8(13)11-9-7-5-12-4-3-6(14-7)10(9)12/h6-7,9-10H,2-5H2,1H3,(H,11,13) 1001.0;1001.0;1101.0;1201.0;973.0;1280.0;653.0;1461.0;1504.0;1418.0;1318.0;765.0;1461.0;653.0;865.0;360.0;1101.0;348.0;348.0;1056.0;1156.0;1256.0;405.0;1461.0;1404.0;1406.0;1404.0;1306.0;1504.0;1616.0;1516.0;1416.0;1416.0;1516.0;1058.0;1158.0;1449.0;1158.0;1025.0;1025.0;796.0;1306.0;1404.0;1266.0;1533.0;1318.0;1318.0;713.0;1101.0;908.0;1201.0 2 39.0227:[C]([C])[C];43.003:[N]=[C][O];43.0534:[C][C][C];53.0389:[C][C][C][C];55.0541:[C][C][C][C];56.049:[C]([C])[C]=[N];57.0204:C([C])(=[N])[O];57.0581:[C]([C])[C]=[N];58.065:[C]([C])[N][C];68.0489:[C]([C])[C]=N[C];69.057:[C]([C])[C]=N[C];70.0652:[C]([C])[C]=N[C];71.0355:[C]([C])C(=[N])[O];71.068:[C]([C])[N][C][C];82.0646:[C]([C])[C]N([C])[C];83.0475:[C][C][C]O[C][C];83.0687:[C]([C])[C]N([C])[C];84.0635:[C][C][C]O[C][C];84.0812:[C]([C])[C]N([C])[C];93.0684:[C]1[C][C][C]N1[C][C];94.0634:[C]1[C][C][C]N1[C][C];95.0842:[C]1[C][C][C]N1[C][C];96.0791:[C]1[C][C][C]N1[C][C];97.0772:[C]1[C][C][C]N1[C][C];98.0602:[C]12[C][N][C]([C]O1)[C]2;99.0633:[C]12[C][N][C]([C]O1)[C]2;100.076:[C]([C])O[C][C][N][C];108.0449:[C]1([C])[C]2[C][C]([C][N]2)O1;108.0817:[C]1[C][C][C]2[C][C][C]N12;109.0876:[C]1[C][C][C]2[C][C][C]N12;110.0613:[C]1[C][C]2[C]N1[C][C]O2;113.0699:[C]([C])C(=N[C][C][N])[O];114.0552:[C]([C])C(=N[C][C][O])[O];125.071:[C]1([C])[C]2[C]([C]([C][N]2)O1)[N];125.1145:[C]1[C][C][C]2[C]([C][C]N12)[N];126.0782:[C]([C])C(=N[C][C][C][N])[O];127.0865:[C]([C])C(=N[C][C][C][N])[O];137.0705:[C]1[C][C]2[C]3[C]([C]([C]N13)O2)[N];138.0533:[C]12[C][N][C]([C]O1)[C]2N=[C][O];147.048:[C]1[C][C]2[C]3[C]([C]([C]N13)O2)N=[C];151.0551:[C]12[C][N][C]([C]O1)[C]2N=C([C])[O];153.0661:[C]12[C][N][C]([C]O1)[C]2N=C([C])[O];154.0741:[C]12[C][N][C]([C]O1)[C]2N=C([C])[O];155.0789:[C]12[C][N][C]([C]O1)[C]2N=C([C])[O];156.0838:[C]12[C][N][C]([C]O1)[C]2N=C([C])[O];161.107:[C]([C])[C]=N[C]1[C][C]N2[C][C][C][C]12;169.134:[C]([C])C(=N[C][C]([C][C])N([C])[C])[O];172.1156:[C]([C])C(=N[C][C]([C][N][C][C])[O])[O];179.1213:[C]([C])[C]=N[C]1[C]2[C]N3[C][C][C]([C]13)O2;181.1025:[C]1[C][C]2[C]3[C]([C]([C]N13)O2)N=C([C])[O];182.1066:[C]1[C][C]2[C]3[C]([C]([C]N13)O2)N=C([C])[O] 196.121177752 CNP0248366 C10H16N2O2 39.0227:[C3H3]+;43.003:[CHNO]+;43.0534:[C3H5+H]+H+;53.0389:[C4H6-H]+;55.0541:[C4H6]+H+;56.049:[C3H4N+H]+H+;57.0204:[C2H3NO]+;57.0581:[C3H4N+2H]+H+;58.065:[C3H6N+H]+H+;68.0489:[C4H5N]+H+;69.057:[C4H5N+H]+H+;70.0652:[C4H5N+2H]+H+;71.0355:[C3H6NO-H]+;71.068:[C4H7N+H]+H+;82.0646:[C5H8N]+;83.0475:[C5H8O-H]+;83.0687:[C5H8N]+H+;84.0635:[C5H8O]+;84.0812:[C5H8N+H]+H+;93.0684:[C6H9N-2H]+;94.0634:[C6H9N-H]+;95.0842:[C6H9N]+;96.0791:[C6H9N]+H+;97.0772:[C6H9N+H]+H+;98.0602:[C5H6NO+H]+H+;99.0633:[C5H6NO+2H]+H+;100.076:[C5H8NO+H]+H+;108.0449:[C6H8NO-2H]+;108.0817:[C7H10N]+;109.0876:[C7H10N]+H+;110.0613:[C6H9NO-H]+;113.0699:[C5H8N2O]+H+;114.0552:[C5H8NO2]+;125.071:[C6H8N2O]+H+;125.1145:[C7H10N2+2H]+H+;126.0782:[C6H10N2O]+;127.0865:[C6H10N2O]+H+;137.0705:[C7H10N2O-H]+;138.0533:[C6H7N2O2-H]+;147.048:[C8H9N2O-2H]+;151.0551:[C7H9N2O2-2H]+;153.0661:[C7H9N2O2]+;154.0741:[C7H9N2O2]+H+;155.0789:[C7H9N2O2+H]+H+;156.0838:[C7H9N2O2+2H]+H+;161.107:[C10H15N2-2H]+;169.134:[C9H15N2O+H]+H+;172.1156:[C8H14N2O2+H]+H+;179.1213:[C10H14N2O]+H+;181.1025:[C9H13N2O2]+;182.1066:[C9H13N2O2]+H+ UHFFFAOYSA DONSVQBFPXNWRA 357.2442067737472 39.0227_3.8;43.003_3.3;43.0534_2.0;53.0389_2.1;55.0541_15.8;56.049_3.5;57.0204_3.4;57.0581_2.2;58.065_1.8;68.0489_4.9;69.057_3.2;70.0652_389.1;71.0355_4.0;71.068_25.2;82.0646_10.2;83.0475_6.5;83.0687_2.4;84.0635_1.7;84.0812_6.0;93.0684_2.0;94.0634_3.5;95.0842_1.7;96.0791_2.3;97.0772_13.7;98.0602_262.9;99.0633_7.5;100.076_210.3;108.0449_1.9;108.0817_3.8;109.0876_7.9;110.0613_7.0;113.0699_4.3;114.0552_3.7;125.071_29.4;125.1145_23.1;126.0782_8.5;127.0865_33.7;137.0705_30.5;138.0533_2.2;147.048_2.8;151.0551_3.5;153.0661_37.9;154.0741_462.7;155.0789_37.9;156.0838_6.3;161.107_1.8;169.134_999.0;172.1156_2.6;179.1213_3.0;181.1025_2.9;182.1066_3.0 51 161 19 19_CNP0248366 0.7596118815974205
0.4520764965998711 InChI=1S/C10H16N2O2/c1-6(2)8-10(14-5)12-9(13-4)7(3)11-8/h6H,1-5H3 1686.0;348.0;348.0;448.0;1673.0;1586.0;1585.0;348.0;1225.0;1673.0;1225.0;1773.0;1325.0;348.0;348.0;1684.0;1325.0;1225.0;1225.0;1674.0;1325.0;1786.0;1586.0;1774.0;1572.0;1326.0;1672.0;1574.0;1574.0;1772.0;1586.0;1586.0;1324.0;1224.0;1326.0;1224.0;1574.0;1324.0;1226.0;1226.0;1226.0;1326.0;1774.0;1585.0;1685.0;1674.0;1673.0;1326.0;1573.0;1226.0;1226.0;920.0;1585.0;696.0;908.0 2 39.0227:[c]([C])[c];43.003:[n][c][O];43.0534:[C]([C])[C];55.0541:[C]([C])([C])[c];56.049:[C]([C])[c][n];57.0204:[n][c]O[C];57.0581:[C]([C])[c][n];57.0688:[C]([C])([C])[c];67.0042:n([c])[c]O[C];68.0489:[C]([C])([C])[c][n];69.057:[C]([C])([C])[c][n];70.0652:[C]([C])([C])[c][n];71.0355:c([c])([n])O[C];71.068:[C]([C])([C])[c][n];78.0414:[C]([C])([C])c([c])[n];80.0498:[C]([C])([C])c([c])[n];81.0437:[C]([C])[c][c]O[C];82.0646:[C]([C])[c]n[c][C];83.0475:[c]([C])c([n])O[C];83.0687:[C]([C])[c]n[c][C];84.0322:c([c][n])([n])O[C];84.0635:[C]([C])[c][c]O[C];84.0812:[C]([C])[c]n[c][C];94.0634:[C]([C])([C])c([c][n])[n];95.049:[C]([C])([C])c([c][n])[n];95.0842:[C]([C])([C])[c]n[c][C];96.0791:[C]([C])([C])[c]n[c][C];97.0397:c([C])(c([n])O[C])[n];97.0772:[C]([C])([C])[c]n[c][C];98.0602:[C]([C])c([c]O[C])[n];99.0232:n([c]O[C])[c]O[C];99.0492:c([C])(c([n])O[C])[n];99.0633:c([C])(c([n])O[C])[n];99.0902:[C]([C])([C])[c][c]O[C];100.0586:c([C])(c([n])O[C])[n];100.076:[C]([C])c([c]O[C])[n];108.0817:[C]([C])([C])c([c])n[c][C];109.0876:[C]([C])([C])c([c])n[c][C];113.0699:[C]([C])c(c([n])O[C])[n];114.0552:c([c])(n[c]O[C])O[C];125.071:[C]([C])([C])c(c([n])O[C])[n];126.0423:c([c][n])(n[c]O[C])O[C];126.0782:[C]([C])([C])c(c([n])O[C])[n];127.0865:[C]([C])([C])c(c([n])O[C])[n];135.0909:[C]([C])([C])c1[c]n[c]c([C])n1;137.0705:[C]([C])([C])c(c(n[c])O[C])[n];138.0533:c1([c]n[c]c(n1)O[C])O[C];147.048:[C]([C])c1c(n[c]c([C])n1)O[C];152.107:[C]([C])([C])[c]c(n[c][c][C])O[C];153.0661:c1([C])c(nc([c]n1)O[C])O[C];154.0741:c1([C])c(nc([c]n1)O[C])O[C];155.0789:c1([C])c(nc([c]n1)O[C])O[C];156.0838:[C]([C])c(c(n[c]O[C])O[C])[n];181.1025:[C]([C])c1c(nc(c([C])n1)O[C])O[C];182.1066:[C]([C])c1c(nc(c([C])n1)O[C])O[C] 196.121177752 CNP0159969 C10H16N2O2 39.0227:[C3H2]+H+;43.003:[CNO]+H+;43.0534:[C3H7]+;55.0541:[C4H7]+;56.049:[C3H4N+H]+H+;57.0204:[C2H3NO]+;57.0581:[C3H4N+2H]+H+;57.0688:[C4H7+H]+H+;67.0042:[C3H2NO-H]+;68.0489:[C4H7N-H]+;69.057:[C4H7N]+;70.0652:[C4H7N]+H+;71.0355:[C3H3NO+H]+H+;71.068:[C4H7N+H]+H+;78.0414:[C5H6N-2H]+;80.0498:[C5H6N]+;81.0437:[C5H7O-2H]+;82.0646:[C5H7N]+H+;83.0475:[C4H6NO-H]+;83.0687:[C5H7N+H]+H+;84.0322:[C3H3N2O]+H+;84.0635:[C5H7O]+H+;84.0812:[C5H7N+2H]+H+;94.0634:[C5H6N2]+;95.049:[C5H6N2]+H+;95.0842:[C6H10N-H]+;96.0791:[C6H10N]+;97.0397:[C4H6N2O-H]+;97.0772:[C6H10N]+H+;98.0602:[C5H7NO]+H+;99.0232:[C4H6NO2-H]+;99.0492:[C4H6N2O]+H+;99.0633:[C4H6N2O]+H+;99.0902:[C6H10O]+H+;100.0586:[C4H6N2O+H]+H+;100.076:[C5H7NO+2H]+H+;108.0817:[C7H9N]+H+;109.0876:[C7H9N+H]+H+;113.0699:[C5H7N2O+H]+H+;114.0552:[C5H6NO2+H]+H+;125.071:[C6H10N2O-H]+;126.0423:[C5H6N2O2]+;126.0782:[C6H10N2O]+;127.0865:[C6H10N2O]+H+;135.0909:[C8H8N2+2H]+H+;137.0705:[C7H9N2O]+;138.0533:[C6H6N2O2]+;147.048:[C8H9N2O-2H]+;152.107:[C9H12NO+H]+H+;153.0661:[C7H9N2O2]+;154.0741:[C7H9N2O2]+H+;155.0789:[C7H9N2O2+H]+H+;156.0838:[C7H10N2O2+H]+H+;181.1025:[C9H13N2O2]+;182.1066:[C9H13N2O2]+H+ UHFFFAOYSA RPOATJOHCIPTNJ 308.0145114591091 39.0227_3.8;43.003_3.3;43.0534_2.0;55.0541_15.8;56.049_3.5;57.0204_3.4;57.0581_2.2;57.0688_2.6;67.0042_3.7;68.0489_4.9;69.057_3.2;70.0652_389.1;71.0355_4.0;71.068_25.2;78.0414_1.8;80.0498_8.3;81.0437_1.9;82.0646_10.2;83.0475_6.5;83.0687_2.4;84.0322_4.6;84.0635_1.7;84.0812_6.0;94.0634_3.5;95.049_1.7;95.0842_1.7;96.0791_2.3;97.0397_18.9;97.0772_13.7;98.0602_262.9;99.0232_1.9;99.0492_2.6;99.0633_7.5;99.0902_5.3;100.0586_2.4;100.076_210.3;108.0817_3.8;109.0876_7.9;113.0699_4.3;114.0552_3.7;125.071_29.4;126.0423_7.3;126.0782_8.5;127.0865_33.7;135.0909_3.0;137.0705_30.5;138.0533_2.2;147.048_2.8;152.107_33.7;153.0661_37.9;154.0741_462.7;155.0789_37.9;156.0838_6.3;181.1025_2.9;182.1066_3.0 55 161 19 19_CNP0159969 0.7512281488111787
0.4350054156212754 InChI=1S/C10H16N2O2/c1-5(11-13)8-7(12-14)4-6-9(8)10(6,2)3/h6,8-9,13-14H,4H2,1-3H3 796.0;1144.0;796.0;1144.0;1044.0;1118.0;696.0;1118.0;696.0;796.0;1509.0;444.0;1409.0;696.0;696.0;1044.0;1244.0;1044.0;918.0;1592.0;1018.0;1118.0;1044.0;448.0;1144.0;222.0;1144.0;796.0;348.0;1118.0;348.0;670.0;696.0;1118.0;1492.0;1244.0;1309.0;918.0;918.0;1018.0;1144.0;1244.0;1044.0;918.0 2 39.0227:[C]([C])[C];43.003:N(=[C])[O];43.0534:[C]([C])[C];53.0389:[C]1[C][C]1[C];55.0541:[C]([C])([C])[C];56.049:C([C])([C])=[N];57.0204:[C]([C])=N[O];57.0688:[C]([C])([C])[C];71.0355:C([C])([C])=N[O];79.0552:[C]1([C]C1([C])[C])[C];83.0475:[C]([C])[C][C]=N[O];93.0684:[C]1([C])[C]([C])C1([C])[C];95.0842:[C]1([C])[C]([C])C1([C])[C];97.0397:C([C])([C][C]=N[O])=[N];97.1067:[C]1([C])[C]([C])C1([C])[C];98.0602:[C]1[C]C([C][C]1)=N[O];99.0232:[C]([C]=N[O])[C]=N[O];99.0492:C([C])([C][C]=N[O])=[N];99.0633:C([C])([C][C]=N[O])=[N];100.076:[C]([C])[C]C([C])=N[O];108.0449:[C]1([C][C]=N[O])[C][C]1[C];108.0817:[C]1([C][C]=[N])[C]C1([C])[C];109.0876:[C]1([C][C]=[N])[C]C1([C])[C];110.0613:[C]1([C][C]=N[O])[C][C]1[C];112.0269:C([C])([C][C]=N[O])=N[O];113.0339:C([C])([C][C]=N[O])=N[O];113.0699:C([C])([C]C([C])=N[O])=[N];122.0957:[C]12[C]C([C][C]1C2([C])[C])=[N];124.1124:C([C])([C][C]1[C]C1([C])[C])=[N];126.0423:C([C])([C]([C]=N[O])[C])=N[O];136.1125:C([C])([C][C]1[C]([C])C1([C])[C])=[N];137.0705:C([C])([C]1C([C][C][C]1)=N[O])=[N];137.1183:C([C])([C][C]1[C]([C])C1([C])[C])=[N];138.0533:[C]1[C]C([C]([C]=N[O])[C]1)=N[O];152.107:C([C])([C][C]1[C]([C])C1([C])[C])=N[O];153.0661:C([C])([C]1C([C][C][C]1)=N[O])=N[O];154.0741:C([C])([C]1C([C][C][C]1)=N[O])=N[O];155.0789:C([C])([C]1C([C][C][C]1)=N[O])=N[O];156.0838:C([C])([C]1C([C][C][C]1)=N[O])=N[O];161.107:C([C])([C]1C([C][C]2[C]1C2([C])[C])=[N])=[N];172.1156:C([C])([C]([C]=N[O])[C][C]([C])[C])=N[O];179.1213:C([C])([C]1C([C][C]2[C]1C2([C])[C])=N[O])=[N];181.1025:[C]12[C]C([C]([C]=N[O])[C]1C2([C])[C])=N[O];182.1066:[C]12[C]C([C]([C]=N[O])[C]1C2([C])[C])=N[O] 196.121177752 CNP0413862 C10H16N2O2 39.0227:[C3H4-H]+;43.003:[CHNO]+;43.0534:[C3H6]+H+;53.0389:[C4H5]+;55.0541:[C4H7]+;56.049:[C3H3N+2H]+H+;57.0204:[C2H4NO-H]+;57.0688:[C4H7+H]+H+;71.0355:[C3H5NO]+;79.0552:[C6H9-2H]+;83.0475:[C4H5NO]+;93.0684:[C7H11-2H]+;95.0842:[C7H11]+;97.0397:[C4H4N2O]+H+;97.1067:[C7H11+H]+H+;98.0602:[C5H6NO+H]+H+;99.0232:[C3H3N2O2]+;99.0492:[C4H4N2O+2H]+H+;99.0633:[C4H4N2O+2H]+H+;100.076:[C5H7NO+2H]+H+;108.0449:[C6H8NO-2H]+;108.0817:[C7H9N]+H+;109.0876:[C7H9N+H]+H+;110.0613:[C6H8NO]+;112.0269:[C4H5N2O2-H]+;113.0339:[C4H6N2O2-H]+;113.0699:[C5H6N2O+2H]+H+;122.0957:[C8H10N+H]+H+;124.1124:[C8H11N+2H]+H+;126.0423:[C5H7N2O2-H]+;136.1125:[C9H13N]+H+;137.0705:[C7H8N2O]+H+;137.1183:[C9H13N+H]+H+;138.0533:[C6H7N2O2-H]+;152.107:[C9H15NO-H]+;153.0661:[C7H10N2O2-H]+;154.0741:[C7H10N2O2]+;155.0789:[C7H10N2O2]+H+;156.0838:[C7H10N2O2+H]+H+;161.107:[C10H12N2]+H+;172.1156:[C8H13N2O2+2H]+H+;179.1213:[C10H14N2O]+H+;181.1025:[C9H13N2O2]+;182.1066:[C9H13N2O2]+H+ UHFFFAOYSA HZNCCVUDDGMZDN 296.3834253326499 39.0227_3.8;43.003_3.3;43.0534_2.0;53.0389_2.1;55.0541_15.8;56.049_3.5;57.0204_3.4;57.0688_2.6;71.0355_4.0;79.0552_1.7;83.0475_6.5;93.0684_2.0;95.0842_1.7;97.0397_18.9;97.1067_2.2;98.0602_262.9;99.0232_1.9;99.0492_2.6;99.0633_7.5;100.076_210.3;108.0449_1.9;108.0817_3.8;109.0876_7.9;110.0613_7.0;112.0269_10.2;113.0339_1.9;113.0699_4.3;122.0957_3.2;124.1124_441.7;126.0423_7.3;136.1125_5.5;137.0705_30.5;137.1183_1.7;138.0533_2.2;152.107_33.7;153.0661_37.9;154.0741_462.7;155.0789_37.9;156.0838_6.3;161.107_1.8;172.1156_2.6;179.1213_3.0;181.1025_2.9;182.1066_3.0 44 161 19 19_CNP0413862 0.7122440328038339
1.0 InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H 1325.0;1573.0;1773.0;348.0;448.0 2 78.0464:[c]1[c][c][c][c][c]1;89.0427:[c]1[c][c]c([c])[c][c]1;91.0556:[c]1[c][c]c([c])[c][c]1;117.0578:[c]1[c][c]c2[c][c]nc2[c]1;118.0645:[c]1[c][c]c2[c][c]nc2[c]1 145.052763844 CNP0123546 C9H7NO 78.0464:[C6H4+H]+H+;89.0427:[C7H4]+H+;91.0556:[C7H4+2H]+H+;117.0578:[C8H6N]+H+;118.0645:[C8H6N+H]+H+ UHFFFAOYSA OLNJUISKUQQNIM 270.5092665063838 78.0464_268.5;89.0427_611.9;91.0556_324.7;117.0578_405.8;118.0645_324.7 5 18 147 147_CNP0123546 1.0
0.990335766729506 InChI=1S/C9H7NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-6,10H 1773.0;1573.0;1773.0;348.0;448.0 2 78.0464:[c]1[c][c][c][c][c]1;89.0427:[c]1[c][c][c]c([c])[c]1;91.0556:[c]1[c][c][c]c([c])[c]1;117.0578:[c]1[c][c]c2c([c][c]n2)[c]1;118.0645:[c]1[c][c]c2c([c][c]n2)[c]1 145.052763844 CNP0081672 C9H7NO 78.0464:[C6H3+2H]+H+;89.0427:[C7H4]+H+;91.0556:[C7H4+2H]+H+;117.0578:[C8H6N]+H+;118.0645:[C8H6N+H]+H+ UHFFFAOYSA JFDDFGLNZWNJTK 267.89500185303586 78.0464_268.5;89.0427_611.9;91.0556_324.7;117.0578_405.8;118.0645_324.7 5 18 147 147_CNP0081672 0.9785469882724085
0.990335766729506 InChI=1S/C9H7NO/c11-6-7-1-2-9-8(5-7)3-4-10-9/h1-6,10H 1773.0;1573.0;1773.0;348.0;448.0 2 78.0464:[c]1[c][c][c][c][c]1;89.0427:[c]1[c][c][c]c([c])[c]1;91.0556:[c]1[c][c][c]c([c])[c]1;117.0578:[c]1[c][c][c]c2[c][c]nc12;118.0645:[c]1[c][c][c]c2[c][c]nc12 145.052763844 CNP0257577 C9H7NO 78.0464:[C6H3+2H]+H+;89.0427:[C7H4]+H+;91.0556:[C7H4+2H]+H+;117.0578:[C8H6N]+H+;118.0645:[C8H6N+H]+H+ UHFFFAOYSA ADZUEEUKBYCSEY 267.89500185303586 78.0464_268.5;89.0427_611.9;91.0556_324.7;117.0578_405.8;118.0645_324.7 5 18 147 147_CNP0257577 0.9686109117586201
0.990335766729506 InChI=1S/C9H7NO/c11-6-8-3-1-2-7-4-5-10-9(7)8/h1-6,10H 1773.0;1573.0;1773.0;348.0;448.0 2 78.0464:[c]1[c][c][c][c][c]1;89.0427:[c]1[c][c][c][c]c1[c];91.0556:[c]1[c][c][c][c]c1[c];117.0578:[c]1[c][c][c]c2c1[c][c]n2;118.0645:[c]1[c][c][c]c2c1[c][c]n2 145.052763844 CNP0381705 C9H7NO 78.0464:[C6H3+2H]+H+;89.0427:[C7H4]+H+;91.0556:[C7H4+2H]+H+;117.0578:[C8H6N]+H+;118.0645:[C8H6N+H]+H+ UHFFFAOYSA XQVZDADGTFJAFM 267.89500185303586 78.0464_268.5;89.0427_611.9;91.0556_324.7;117.0578_405.8;118.0645_324.7 5 18 147 147_CNP0381705 0.9822510462823927
0.9503435250210508 InChI=1S/C9H7NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H2,(H,10,11) 753.0;1265.0;1465.0;1378.0;961.0;1061.0 2 78.0464:[c]1[c][c][c][c][c]1;89.0427:[c]1[c][c]c([C])[c][c]1;91.0556:[c]1[c][c]c([C])[c][c]1;111.0238:[c]1[c][c]c(C(=[C])[C])[c][c]1;117.0578:[c]1[c][c]c([C]=[C])c([c]1)[N];118.0645:[c]1[c][c]c([C]=[C])c([c]1)[N] 145.052763844 CNP0030308 C9H7NO 78.0464:[C6H4+H]+H+;89.0427:[C7H4]+H+;91.0556:[C7H4+2H]+H+;111.0238:[C9H4-H]+;117.0578:[C8H6N]+H+;118.0645:[C8H6N+H]+H+ UHFFFAOYSA IGXUUWYVUGBMFT 257.0767298825357 78.0464_268.5;89.0427_611.9;91.0556_324.7;111.0238_287.2;117.0578_405.8;118.0645_324.7 6 18 147 147_CNP0030308 0.9059761335691653
0.8740138010898488 InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) 753.0;1396.0;1596.0;696.0;696.0 2 78.0464:[c]1[c][c][c][c][c]1;89.0427:[c]1[c][c]c([c][c]1)[c];91.0556:[c]1[c][c]c([c][c]1)[c];117.0578:[c]1[c][c][c]c([c]1)n[c][c];118.0645:[c]1[c][c][c]c([c]1)n[c][c] 145.052763844 CNP0216865 C9H7NO 78.0464:[C6H4+H]+H+;89.0427:[C7H4]+H+;91.0556:[C7H4+2H]+H+;117.0578:[C8H7N]+;118.0645:[C8H7N]+H+ UHFFFAOYSA PMZDQRJGMBOQBF 236.4288322492715 78.0464_268.5;89.0427_611.9;91.0556_324.7;117.0578_405.8;118.0645_324.7 5 18 147 147_CNP0216865 0.8670453855826814
0.872634361681481 InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) 1325.0;1225.0;1325.0;1786.0;1225.0;1325.0 2 78.0464:[c]1[c][c][c][c][c]1;89.0427:[c]1[c][c]c([c])[c][c]1;91.0556:[c]1[c][c]c([c])[c][c]1;111.0238:[c]1[c][c]c([c][c][c])[c][c]1;117.0578:[c]1[c][c]c([c][c])c([c]1)[n];118.0645:[c]1[c][c]c([c][c])c([c]1)[n] 145.052763844 CNP0325103 C9H7NO 78.0464:[C6H4+H]+H+;89.0427:[C7H5]+;91.0556:[C7H5+H]+H+;111.0238:[C9H5-2H]+;117.0578:[C8H6N]+H+;118.0645:[C8H6N+H]+H+ UHFFFAOYSA LISFMEBWQUVKPJ 236.05568110672388 78.0464_268.5;89.0427_611.9;91.0556_324.7;111.0238_287.2;117.0578_405.8;118.0645_324.7 6 18 147 147_CNP0325103 0.8909584966014961
0.8234688559209465 InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H 1836.0;1685.0;1837.0;1786.0;1224.0;1324.0 2 78.0464:[c]([c][c])[c][c][c];89.0427:[c]1[c][c][c][c]c1[c];91.0556:[c]([c][c])[c][c][c][c];111.0238:[c]1[c][c][c][c]c1[c][c][c];117.0578:[c]([c][c])c1[c][c][c]n[c]1;118.0645:[c]([c][c])c1[c][c][c]n[c]1 145.052763844 CNP0302552 C9H7NO 78.0464:[C6H5]+H+;89.0427:[C7H3+H]+H+;91.0556:[C7H6]+H+;111.0238:[C9H5-2H]+;117.0578:[C8H6N]+H+;118.0645:[C8H6N+H]+H+ UHFFFAOYSA MCJGNVYPOGVAJF 222.7559562060263 78.0464_268.5;89.0427_611.9;91.0556_324.7;111.0238_287.2;117.0578_405.8;118.0645_324.7 6 18 147 147_CNP0302552 0.8767562111475484
0.7466925104010967 InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2 348.0;1091.0;1191.0;1967.0;2067.0 2 78.0464:[c]1[c][c][c][c][c]1;89.0427:[c]1[c][c][c]c([c]1)[C];91.0556:[c]1[c][c][c]c([c]1)[C];117.0578:[c]([c])c([c][c])[C][C]C#N;118.0645:[c]([c])c([c][c])[C][C]C#N 145.052763844 CNP0039912 C9H7NO 78.0464:[C6H5]+H+;89.0427:[C7H5]+;91.0556:[C7H5+H]+H+;117.0578:[C8H6N]+H+;118.0645:[C8H6N+H]+H+ UHFFFAOYSA ZJRCIQAMTAINCB 201.98724329441103 78.0464_268.5;89.0427_611.9;91.0556_324.7;117.0578_405.8;118.0645_324.7 5 18 147 147_CNP0039912 0.8060109890110317
0.6675798734144326 InChI=1S/C9H7NO/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5H,6H2 348.0;348.0;1967.0;2067.0 2 78.0464:[c]1[c][c][c][c][c]1;91.0556:[c]1[c][c][c]c([c]1)[C];117.0578:[c]([c])c([c][c])[C][C]C#N;118.0645:[c]([c])c([c][c])[C][C]C#N 145.052763844 CNP0017972 C9H7NO 78.0464:[C6H5]+H+;91.0556:[C7H7]+;117.0578:[C8H6N]+H+;118.0645:[C8H6N+H]+H+ UHFFFAOYSA PDSCZVMBATVEML 180.58654189176272 78.0464_268.5;91.0556_324.7;117.0578_405.8;118.0645_324.7 4 18 147 147_CNP0017972 0.763197465887473
1.0 InChI=1S/C7H6/c1-2-4-7-5-6(7)3-1/h1-4H,5H2 1224.0;2120.0;2020.0;1224.0 2 51.0233:c1([c])[C][c]1;61.0086:[c]([c])[c][c][c];62.0153:[c]([c])[c][c][c];65.0394:[c]([c])c1[C][c]1 90.046950192 CNP0076757 C7H6 51.0233:[C4H3]+;61.0086:[C5H3-2H]+;62.0153:[C5H3-H]+;65.0394:[C5H4]+H+ UHFFFAOYSA AMSMVCOBCOZLEE 153.70602212813736 51.0233_306.8;61.0086_235.5;62.0153_264.0;65.0394_999.0 4 6 149 149_CNP0076757 1.0
1.0 InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2 1672.0;360.0;460.0 2 79.0212:[c]([c][c])c([c])[O];103.0547:[C](=[C])c1[c][c][c][c][c]1;104.0578:[C](=[C])c1[c][c][c][c][c]1 120.057514876 CNP0075870 C8H8O 79.0212:[C5H4O-H]+;103.0547:[C8H6]+H+;104.0578:[C8H6+H]+H+ UHFFFAOYSA FUGYGGDSWSUORM 334.66927973330127 79.0212_999.0;103.0547_999.0;104.0578_285.4 3 6 24 24_CNP0075870 0.7032176202761492
1.0 InChI=1S/C8H8O/c1-2-7-5-3-4-6-8(7)9/h2-6,9H,1H2 1672.0;360.0;460.0 2 79.0212:[c]([c])c([c][c])[O];103.0547:[C](=[C])c1[c][c][c][c][c]1;104.0578:[C](=[C])c1[c][c][c][c][c]1 120.057514876 CNP0164207 C8H8O 79.0212:[C5H4O-H]+;103.0547:[C8H6]+H+;104.0578:[C8H6+H]+H+ UHFFFAOYSA JESXATFQYMPTNL 334.66927973330127 79.0212_999.0;103.0547_999.0;104.0578_285.4 3 6 24 24_CNP0164207 0.7007282003321385
0.985359375286453 InChI=1S/C8H8O/c9-8-5-6-3-1-2-4-7(6)8/h1-4,8-9H,5H2 2020.0;360.0;460.0 2 79.0212:[c]([c])c([c])[C][O];103.0547:[c]1[c][c]c2[C][C]c2[c]1;104.0578:[c]1[c][c]c2[C][C]c2[c]1 120.057514876 CNP0043883 C8H8O 79.0212:[C5H4O-H]+;103.0547:[C8H6]+H+;104.0578:[C8H6+H]+H+ UHFFFAOYSA SKLKSDFOCXHYOO 329.7695124055729 79.0212_999.0;103.0547_999.0;104.0578_285.4 3 6 24 24_CNP0043883 0.7310526934140656
0.8278221789342547 InChI=1S/C8H8O/c1-2-3-4-5-6-7-8-9/h2,9H,1,7-8H2 360.0;460.0 2 103.0547:[C](=[C])C#CC#C[C][C];104.0578:[C](=[C])C#CC#C[C][C] 120.057514876 CNP0222782 C8H8O 103.0547:[C8H6]+H+;104.0578:[C8H6+H]+H+ UHFFFAOYSA AGWFAJXETXIOEE 277.04665237117905 103.0547_999.0;104.0578_285.4 2 6 24 24_CNP0222782 0.6010766353686482
0.7790858671264114 InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3 1324.0;843.0;743.0 2 79.0212:[c]([c])c([c])[C]=O;103.0547:[c]1[c]c([C])[c][c]c1[C];104.0578:[c]1[c]c([C])[c][c]c1[C] 120.057514876 CNP0234694 C8H8O 79.0212:[C5H4O-H]+;103.0547:[C8H8-H]+;104.0578:[C8H8]+ UHFFFAOYSA FXLOVSHXALFLKQ 260.73610600159054 79.0212_999.0;103.0547_999.0;104.0578_285.4 3 6 24 24_CNP0234694 1.0
0.7790858671264114 InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3 1324.0;843.0;743.0 2 79.0212:[c]([c])[c][c][C]=O;103.0547:[c]1[c][c]c([C])c([c]1)[C];104.0578:[c]1[c][c]c([C])c([c]1)[C] 120.057514876 CNP0312869 C8H8O 79.0212:[C5H4O-H]+;103.0547:[C8H8-H]+;104.0578:[C8H8]+ UHFFFAOYSA BTFQKIATRPGRBS 260.73610600159054 79.0212_999.0;103.0547_999.0;104.0578_285.4 3 6 24 24_CNP0312869 0.9774081722478657
0.7790858671264114 InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3 1324.0;843.0;743.0 2 79.0212:[c]([c])c([c])[C]=O;103.0547:[c]1[c][c]c([c]c1[C])[C];104.0578:[c]1[c][c]c([c]c1[C])[C] 120.057514876 CNP0352234 C8H8O 79.0212:[C5H4O-H]+;103.0547:[C8H8-H]+;104.0578:[C8H8]+ UHFFFAOYSA OVWYEQOVUDKZNU 260.73610600159054 79.0212_999.0;103.0547_999.0;104.0578_285.4 3 6 24 24_CNP0352234 0.9182784338572054
0.7665900029494841 InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2 1684.0;820.0;720.0 2 79.0212:[c]([c][c])[c][c][O];103.0547:[c]1[c][c]c([C][C])[c][c]1;104.0578:[c]1[c][c]c([C][C])[c][c]1 120.057514876 CNP0256577 C8H8O 79.0212:[C5H4O-H]+;103.0547:[C8H8-H]+;104.0578:[C8H8]+ UHFFFAOYSA HBEDSQVIWPRPAY 256.55412413785314 79.0212_999.0;103.0547_999.0;104.0578_285.4 3 6 24 24_CNP0256577 0.5988776706635605
0.764190471441644 InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 1572.0;843.0;743.0 2 79.0212:[c]([c])c([c])[C]=O;103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0578:[c]1[c][c][c]c([c]1)[C][C] 120.057514876 CNP0296349 C8H8O 79.0212:[C5H3O]+;103.0547:[C8H8-H]+;104.0578:[C8H8]+ UHFFFAOYSA KWOLFJPFCHCOCG 255.7510746564269 79.0212_999.0;103.0547_999.0;104.0578_285.4 3 6 24 24_CNP0296349 0.8041407152988235
0.7520891785842656 InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2 2032.0;820.0;720.0 2 79.0212:[c]([c])c([c])[C][O];103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0578:[c]1[c][c][c]c([c]1)[C][C] 120.057514876 CNP0154763 C8H8O 79.0212:[C5H4O-H]+;103.0547:[C8H8-H]+;104.0578:[C8H8]+ UHFFFAOYSA AWMVMTVKBNGEAK 251.70114369200635 79.0212_999.0;103.0547_999.0;104.0578_285.4 3 6 24 24_CNP0154763 0.6740081821713366
0.7520891785842656 InChI=1S/C8H8O/c1-2-4-8-6-9-5-7(8)3-1/h1-4H,5-6H2 2032.0;820.0;720.0 2 79.0212:[c]([c])c([C][O])[c];103.0547:[c]1[c][c]c([C])c([c]1)[C];104.0578:[c]1[c][c]c([C])c([c]1)[C] 120.057514876 CNP0243831 C8H8O 79.0212:[C5H4O-H]+;103.0547:[C8H8-H]+;104.0578:[C8H8]+ UHFFFAOYSA SFLGSKRGOWRGBR 251.70114369200635 79.0212_999.0;103.0547_999.0;104.0578_285.4 3 6 24 24_CNP0243831 0.7079971754698172
0.5869489125119138 InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 843.0;743.0 2 103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0578:[c]1[c][c][c]c([c]1)[C][C] 120.057514876 CNP0076950 C8H8O 103.0547:[C8H8-H]+;104.0578:[C8H8]+ UHFFFAOYSA DTUQWGWMVIHBKE 196.43376979060665 103.0547_999.0;104.0578_285.4 2 6 24 24_CNP0076950 0.5748894240220838
0.1716000756023366 InChI=1S/C8H8O/c1-2-9-8-6-4-3-5-7-8/h2-7H,1H2 1684.0 2 79.0212:[c]([c])c([c][c])[O] 120.057514876 CNP0076291 C8H8O 79.0212:[C5H4O-H]+ UHFFFAOYSA NHOGGUYTANYCGQ 57.42927370401404 79.0212_999.0 1 6 24 24_CNP0076291 0.39929970442192586
1.0 InChI=1S/C11H8N2/c1-9-2-4-10(5-3-9)6-11(7-12)8-13/h2-6H,1H3 960.0;448.0;348.0;796.0;696.0;1238.0;448.0 2 89.0383:[c]1[c][c][c][c]c1[C];90.0465:[c]1[c]c([C])[c][c][c]1;91.0542:[c]1[c]c([C])[c][c][c]1;115.0544:[c]1[c]c([C])[c][c]c1[C]=[C];116.0547:[c]1[c]c([C])[c][c]c1[C]=[C];140.0511:[c]1[c][c][c][c]c1[C]=C([C])C#N;141.0569:[c]1[c]c([C])[c][c]c1[C]=[C]C#N 168.068748256 CNP0024173 C11H8N2 89.0383:[C7H5]+;90.0465:[C7H7-H]+;91.0542:[C7H7]+;115.0544:[C9H8-H]+;116.0547:[C9H8]+;140.0511:[C10H5N]+H+;141.0569:[C10H8N-H]+ UHFFFAOYSA JIFVPBALUHDGEP 224.4409421852708 89.0383_166.5;90.0465_43.3;91.0542_44.1;115.0544_999.0;116.0547_61.6;140.0511_91.6;141.0569_133.2 7 10 153 153_CNP0024173 1.0
0.90951405608923 InChI=1S/C11H8N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-8,13H 1573.0;1673.0;1773.0;1630.0;1530.0;348.0;1225.0;405.0 2 89.0383:[c]1[c][c]c([c])[c][c]1;90.0465:[c]1[c][c]c([c])[c][c]1;91.0542:[c]1[c][c]c([c])[c][c]1;113.0387:[c]1[c][c]c([c][C]=[C])[c][c]1;115.0544:[c]1[c][c]c([c][C]=[C])[c][c]1;116.0547:[c]1[c][c]c2[c][c]nc2[c]1;140.0511:[c]1[c][c]c([c][C]=[C][N+]#[C-])[c][c]1;141.0569:[c]1[c][c]c2c([C]=[C])[c]nc2[c]1 168.068748256 CNP0342238 C11H8N2 89.0383:[C7H4]+H+;90.0465:[C7H4+H]+H+;91.0542:[C7H4+2H]+H+;113.0387:[C9H6-H]+;115.0544:[C9H6]+H+;116.0547:[C8H6N]+;140.0511:[C10H6N]+;141.0569:[C10H8N-H]+ UHFFFAOYSA JQMYMZZLIOIXEO 204.132191679414 89.0383_166.5;90.0465_43.3;91.0542_44.1;113.0387_41.6;115.0544_999.0;116.0547_61.6;140.0511_91.6;141.0569_133.2 8 10 153 153_CNP0342238 0.9593018213819533
0.8942553214548314 InChI=1S/C11H8N2/c12-7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-6,8,13H 1573.0;1673.0;1773.0;1673.0;1573.0;348.0;1225.0;448.0 2 89.0383:[c]1[c][c]c([c])[c][c]1;90.0465:[c]1[c][c]c([c])[c][c]1;91.0542:[c]1[c][c]c([c])[c][c]1;113.0387:[c]1[c][c]c([c][C]=[C])[c][c]1;115.0544:[c]1[c][c]c([c][C]=[C])[c][c]1;116.0547:[c]1[c][c]c2[c][c]nc2[c]1;140.0511:[c]1[c][c]c([c][C]=[C]C#N)[c][c]1;141.0569:[c]1[c][c]c2c([C]=[C])[c]nc2[c]1 168.068748256 CNP0406742 C11H8N2 89.0383:[C7H4]+H+;90.0465:[C7H4+H]+H+;91.0542:[C7H4+2H]+H+;113.0387:[C9H6-H]+;115.0544:[C9H6]+H+;116.0547:[C8H6N]+;140.0511:[C10H6N]+;141.0569:[C10H8N-H]+ UHFFFAOYSA GQCABHQDRZQIOP 200.70750690151456 89.0383_166.5;90.0465_43.3;91.0542_44.1;113.0387_41.6;115.0544_999.0;116.0547_61.6;140.0511_91.6;141.0569_133.2 8 10 153 153_CNP0406742 0.953235134052336
0.8433407980051175 InChI=1S/C11H8N2/c12-7-8-3-1-5-10-9(8)4-2-6-11(10)13/h1-6H,13H2 1572.0;1672.0;1772.0;1529.0;1572.0;1324.0;1224.0;448.0 2 89.0383:[c]1[c][c][c]c([c])[c]1;90.0465:[c]1[c][c][c]c([c])[c]1;91.0542:[c]1[c][c][c]c([c])[c]1;113.0387:[c][c][c]c1[c][c][c][c][c]1;115.0544:[c]1[c][c][c]c([c][c][c])[c]1;116.0547:[c]1[c][c]c(c([c][c])[c]1)[N];140.0511:[c]1[c][c][c]c([c][c][c])c1C#N;141.0569:[c]1[c][c]c2c([c][c][c]c2[N])[c]1 168.068748256 CNP0070460 C11H8N2 89.0383:[C7H4]+H+;90.0465:[C7H4+H]+H+;91.0542:[C7H4+2H]+H+;113.0387:[C9H5]+;115.0544:[C9H6]+H+;116.0547:[C8H7N-H]+;140.0511:[C10H6N]+;141.0569:[C10H8N-H]+ UHFFFAOYSA COMBRYCXLDMDCU 189.2802032875467 89.0383_166.5;90.0465_43.3;91.0542_44.1;113.0387_41.6;115.0544_999.0;116.0547_61.6;140.0511_91.6;141.0569_133.2 8 10 153 153_CNP0070460 0.9223274162537276
0.6735493661182216 InChI=1S/C11H8N2/c1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10/h1-7H,(H,12,13) 2448.0;2448.0;2548.0;2451.0;2449.0;1225.0;1325.0;1225.0 2 89.0383:[c]([c][c][c][c][c])[c];90.0465:[c]([c][c][c][c][c])[c];91.0542:[c]([c][c][c][c][c])[c];113.0387:[c]1[c][c]c(c([c])[c])[c][c]1;115.0544:[c]([c])c([c][c][c])[c][c][c];116.0547:[c]1[c][c]c2[c][c]nc2[c]1;140.0511:[c]1[c][c]c2c([c][c])[c]nc2[c]1;141.0569:[c]1[c][c]c2c([c][c])[c]nc2[c]1 168.068748256 CNP0141503 C11H8N2 89.0383:[C7H5]+;90.0465:[C7H5]+H+;91.0542:[C7H5+H]+H+;113.0387:[C9H5]+;115.0544:[C9H6]+H+;116.0547:[C8H5N]+H+;140.0511:[C10H7N-H]+;141.0569:[C10H7N]+ UHFFFAOYSA BPMFPOGUJAAYHL 151.17205433986555 89.0383_166.5;90.0465_43.3;91.0542_44.1;113.0387_41.6;115.0544_999.0;116.0547_61.6;140.0511_91.6;141.0569_133.2 8 10 153 153_CNP0141503 0.8398254742594183
0.6735357528647856 InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H 2448.0;2448.0;2548.0;2450.0;2450.0;1224.0;1325.0;1225.0 2 89.0383:[c]([c][c][c][c][c])[c];90.0465:[c]([c][c][c][c][c])[c];91.0542:[c]([c][c][c][c][c])[c];113.0387:[c]1[c][c]c(c([c])[c])[c][c]1;115.0544:[c]([c])c([c][c][c])[c][c][c];116.0547:[c]1[c][c]c2[c][c]nc2[c]1;140.0511:[c]1[c][c]c2c([c])c([c])nc2[c]1;141.0569:[c]1[c][c]c2c([c])c([c])nc2[c]1 168.068748256 CNP0076739 C11H8N2 89.0383:[C7H5]+;90.0465:[C7H5]+H+;91.0542:[C7H5+H]+H+;113.0387:[C9H5]+;115.0544:[C9H6]+H+;116.0547:[C8H5N]+H+;140.0511:[C10H7N-H]+;141.0569:[C10H7N]+ UHFFFAOYSA AIFRHYZBTHREPW 151.1689989684382 89.0383_166.5;90.0465_43.3;91.0542_44.1;113.0387_41.6;115.0544_999.0;116.0547_61.6;140.0511_91.6;141.0569_133.2 8 10 153 153_CNP0076739 0.8387731544238655
0.3827790045753647 InChI=1S/C10H13Cl/c1-4-9-8(3)5-7(2)6-10(9)11/h5-6H,4H2,1-3H3 1762.0;1662.0;1772.0;886.0;448.0 2 90.0465:c([C])([c][c][C])[c][c];91.0542:c([C])([c][c][C])[c][c];96.9953:[c]([C])[c]c([c])Cl;116.0547:c1([C])[c]c([C])c([C])[c][c]1;141.0569:c1([C])[c]c([C])[c]c([c]1)Cl 168.070578096 CNP0233565 C10H13Cl 90.0465:[C7H8-2H]+;91.0542:[C7H8-H]+;96.9953:[C5H4Cl-2H]+;116.0547:[C9H10-2H]+;141.0569:[C8H8Cl+H]+H+ UHFFFAOYSA CVTTWNJETYTHHN 85.91128043563492 90.0465_43.3;91.0542_44.1;96.9953_35.0;116.0547_61.6;141.0569_133.2 5 10 153 153_CNP0233565 0.6807176089086543
1.0 InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) 1225.0;1225.0;1325.0;1325.0;1325.0;1225.0;1226.0;305.0;405.0 2 55.0289:[N][c]n[c];65.0139:[c]1-[c]n[c]n1;79.0226:c1(-[c]n[c]n1)[n];82.0402:c1(-[c]n[c]n1)[n];92.0242:c1(-[c]n[c]n1)n[c];94.0397:c1(-[c]n[c]n1)n[c];109.0517:c1(c(-[c]n[c]n1)[n])[N];119.0353:[c]1c2-c(n[c]n2)n[c]n1;120.043:[c]1c2-c(n[c]n2)n[c]n1 135.05449516 CNP0128332 C5H5N5 55.0289:[C2H3N2]+;65.0139:[C3HN2]+;79.0226:[C3H2N3-H]+;82.0402:[C3H2N3+H]+H+;92.0242:[C4H3N3-H]+;94.0397:[C4H3N3]+H+;109.0517:[C4H4N4]+H+;119.0353:[C5H2N4]+H+;120.043:[C5H2N4+H]+H+ UHFFFAOYSA GFFGJBXGBJISGV 355.4660347787417 55.0289_24.0;65.0139_42.6;79.0226_28.6;82.0402_51.9;92.0242_193.1;94.0397_73.3;109.0517_53.3;119.0353_999.0;120.043_106.6 9 13 155 155_CNP0128332 1.0
0.9706857098740682 InChI=1S/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9) 448.0;920.0;305.0;405.0 2 91.0537:[C]([C][O])([C][O])[N];97.0088:C([C])([C])(C(=O)[O])[N];119.0353:[C]([C][O])([C][O])C(=O)[O];120.043:[C]([C][O])([C][O])C(=O)[O] 135.053157768 CNP0232926 C4H9NO4 91.0537:[C3H7NO2+H]+H+;97.0088:[C4H5NO2-2H]+;119.0353:[C4H6O4]+H+;120.043:[C4H6O4+H]+H+ UHFFFAOYSA ZRPDXDBGEYHEBJ 345.0458003053231 91.0537_392.9;97.0088_20.6;119.0353_999.0;120.043_106.6 4 13 155 155_CNP0232926 0.7568215328893538
0.9706857098740682 InChI=1S/C4H9NO4/c5-1-2(6)3(7)4(8)9/h2-3,6-7H,1,5H2,(H,8,9) 448.0;920.0;305.0;405.0 2 91.0537:[C]([C][N])([C][O])[O];97.0088:[C]([C][N])[C]C(=O)[O];119.0353:[C]([C])([C](C(=O)[O])[O])[O];120.043:[C]([C])([C](C(=O)[O])[O])[O] 135.053157768 CNP0266356 C4H9NO4 91.0537:[C3H7NO2+H]+H+;97.0088:[C4H5NO2-2H]+;119.0353:[C4H6O4]+H+;120.043:[C4H6O4+H]+H+ UHFFFAOYSA WITVYMTUWTVRND 345.0458003053231 91.0537_392.9;97.0088_20.6;119.0353_999.0;120.043_106.6 4 13 155 155_CNP0266356 0.7593401423414705
0.9706857098740682 InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9) 448.0;920.0;305.0;405.0 2 91.0537:[C]([C][O])([C][N])[O];97.0088:[C]([C])[C](C(=O)[O])[N];119.0353:[C]([C][O])([C]C(=O)[O])[O];120.043:[C]([C][O])([C]C(=O)[O])[O] 135.053157768 CNP0267593 C4H9NO4 91.0537:[C3H7NO2+H]+H+;97.0088:[C4H5NO2-2H]+;119.0353:[C4H6O4]+H+;120.043:[C4H6O4+H]+H+ UHFFFAOYSA JBNUARFQOCGDRK 345.0458003053231 91.0537_392.9;97.0088_20.6;119.0353_999.0;120.043_106.6 4 13 155 155_CNP0267593 0.7613816734005099
0.9504556017562408 InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10) 653.0;1221.0;958.0;653.0;917.0;816.0;610.0;1101.0;568.0;468.0 2 55.0289:[N]=cn[c];65.0139:[c]([c])-c([n])[n];79.0226:[c]([c])c(=[N])n[c];82.0402:[c]-1[c]nnc1[n];92.0242:c1([c]-[c]n[c]n1)=[N];94.0397:[c]([c][n])c(=[N])n[c];109.0517:c-1([c]nnc1[n])c=[N];112.0511:[N]=cn[c]n[c]n[n];119.0353:c-1([c])c(=[N])n[c]nc1[n];120.043:c-1([c])c(=[N])n[c]nc1[n] 135.05449516 CNP0105717 C5H5N5 55.0289:[C2H2N2]+H+;65.0139:[C3H2N2-H]+;79.0226:[C4H3N2]+;82.0402:[C3H3N3]+H+;92.0242:[C4H2N3]+;94.0397:[C4H4N3]+;109.0517:[C4H4N4]+H+;112.0511:[C3H4N5+H]+H+;119.0353:[C5H4N4-H]+;120.043:[C5H4N4]+ UHFFFAOYSA LHCPRYRLDOSKHK 337.8546839895338 55.0289_24.0;65.0139_42.6;79.0226_28.6;82.0402_51.9;92.0242_193.1;94.0397_73.3;109.0517_53.3;112.0511_60.6;119.0353_999.0;120.043_106.6 10 13 155 155_CNP0105717 0.7612705083308459
0.8879852112370482 InChI=1S/C5H5N5/c6-5-9-3-1-7-8-2-4(3)10-5/h1-2H,(H3,6,9,10) 1224.0;1629.0;610.0;1224.0;710.0;610.0;610.0;1630.0;710.0;610.0 2 55.0289:n([c])n[c];65.0139:[c][c]nn[c];79.0226:[c]1[c]nn[c][c]1;82.0402:[c]1[c]nc(=[N])n1;92.0242:[c]1[c]nn[c]c1[n];94.0397:[c]1[c]nn[c]c1[n];109.0517:c1([c]nn[c]c1[n])[n];112.0511:[c]([c]n[n])nc(=[N])[n];119.0353:[c]1[c]nn[c]c1nc=[N];120.043:[c]1[c]nn[c]c1nc=[N] 135.05449516 CNP0112043 C5H5N5 55.0289:[C2H2N2]+H+;65.0139:[C3H2N2-H]+;79.0226:[C4H2N2]+H+;82.0402:[C3H3N3]+H+;92.0242:[C4H3N3-H]+;94.0397:[C4H3N3]+H+;109.0517:[C4H4N4]+H+;112.0511:[C3H4N5+H]+H+;119.0353:[C5H4N4-H]+;120.043:[C5H4N4]+ UHFFFAOYSA BUYBPEINWQQOFV 315.6485819805969 55.0289_24.0;65.0139_42.6;79.0226_28.6;82.0402_51.9;92.0242_193.1;94.0397_73.3;109.0517_53.3;112.0511_60.6;119.0353_999.0;120.043_106.6 10 13 155 155_CNP0112043 0.7395790703873494
0.886438140970472 InChI=1S/C5H5N5/c6-5-8-3-7-4-1-2-9-10(4)5/h1-3H,(H2,6,7,8) 918.0;710.0;1018.0;1018.0;710.0;610.0;610.0;2242.0;710.0;610.0 2 55.0289:[N]=cn[c];65.0139:[c]1[c][c]nn1;79.0226:[c]1[c]c([n])nn1;82.0402:[c]1[c]c([n])nn1;92.0242:[c]1[c][c]n(c=[N])n1;94.0397:[c]1[c][c]n(c=[N])n1;109.0517:[c]1[c][c]n(c(=[N])[n])n1;112.0511:[N]=c(n[c][n])nn[c];119.0353:[c]1[c]c(n[c])n(c=[N])n1;120.043:[c]1[c]c(n[c])n(c=[N])n1 135.05449516 CNP0403677 C5H5N5 55.0289:[C2H3N2]+;65.0139:[C3H2N2-H]+;79.0226:[C3H2N3-H]+;82.0402:[C3H2N3+H]+H+;92.0242:[C4H3N3-H]+;94.0397:[C4H3N3]+H+;109.0517:[C4H4N4]+H+;112.0511:[C3H4N5+H]+H+;119.0353:[C5H4N4-H]+;120.043:[C5H4N4]+ UHFFFAOYSA SZUXYYIDZMHWDD 315.09865104741294 55.0289_24.0;65.0139_42.6;79.0226_28.6;82.0402_51.9;92.0242_193.1;94.0397_73.3;109.0517_53.3;112.0511_60.6;119.0353_999.0;120.043_106.6 10 13 155 155_CNP0403677 0.7373168272111751
0.560212336495861 InChI=1S/C4H9NO4/c5-4(9)3(8)2(7)1-6/h2-3,6-8H,1H2,(H2,5,9) 920.0;713.0;613.0 2 97.0088:[C]([C])[C](C(=[N])[O])[O];119.0353:[C]([C][O])([C]([C][O])[O])[O];120.043:[C]([C][O])([C]([C][O])[O])[O] 135.053157768 CNP0299919 C4H9NO4 97.0088:[C4H5NO2-2H]+;119.0353:[C4H8O4-H]+;120.043:[C4H8O4]+ UHFFFAOYSA APCDJAFTHLPEKO 199.13645788831784 97.0088_20.6;119.0353_999.0;120.043_106.6 3 13 155 155_CNP0299919 0.5974464865323176
0.4504769802790775 InChI=1S/C7H7N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,10H,5H2/q+1 1324.0;1324.0;1224.0;1224.0;765.0;1729.0;1324.0;2168.0;1044.0 2 55.0289:[c]([c])[N+]#N;65.0139:c([c])([c])[N+]#N;79.0226:[c]([c])c([c])[N+]#N;82.0402:[c][c]c([c])[C][O];91.0537:[c]1[c]c([c][c][c]1)[C];92.0242:[c]([c][c][C][O])[c][c];94.0397:[c][c]c([c][c])[C][O];109.0517:[c]([c][c][C][O])c([c])[N+];120.043:[c]1[c]c([c][c]c1[N+])[C][O] 135.05528926409 CNP0355335 C7H7N2O+ 55.0289:[C2HN2+H]+H+;65.0139:[C3H2N2-H]+;79.0226:[C4H3N2]+;82.0402:[C5H6O]+;91.0537:[C7H5+H]+H+;92.0242:[C6H6O-2H]+;94.0397:[C6H7O-H]+;109.0517:[C6H6NO]+H+;120.043:[C7H7NO-H]+ UHFFFAOYSA BTKRSPXVXZNYGV 160.12926593890512 55.0289_24.0;65.0139_42.6;79.0226_28.6;82.0402_51.9;91.0537_392.9;92.0242_193.1;94.0397_73.3;109.0517_53.3;120.043_106.6 9 13 155 155_CNP0355335 0.5595774111806857
1.0 InChI=1S/C6H6O2/c1-2-5-3-4-6(7)8-5/h2-4H,1H3 712.0;708.0;348.0 2 81.0006:[C]1=[C][C]OC1=O;83.0497:[C]([C])=C([C]=[C])[O];95.0128:[C]1=[C]C(=[C])OC1=O 110.036779432 CNP0289286 C6H6O2 81.0006:[C4H2O2-H]+;83.0497:[C5H6O]+H+;95.0128:[C5H3O2]+ UHFFFAOYSA UBTPQJCPHOHKMF 239.0346363645636 81.0006_518.0;83.0497_555.0;95.0128_255.3 3 7 53535 53535_CNP0289286 0.9572553599766243
0.97954955261933 InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3 1672.0;448.0;348.0 2 81.0006:c([c])([C]=O)o[c];83.0497:[c]1[c]c([C])o[c]1;95.0128:[c]1[c][c]oc1[C]=O 110.036779432 CNP0142902 C6H6O2 81.0006:[C4H2O2-H]+;83.0497:[C5H5O+H]+H+;95.0128:[C5H3O2]+ UHFFFAOYSA OUDFNZMQXZILJD 234.1462711114325 81.0006_518.0;83.0497_555.0;95.0128_255.3 3 7 53535 53535_CNP0142902 1.0
0.9203167511518044 InChI=1S/C6H6O2/c1-5-4-6(7)2-3-8-5/h2-4H,1H3 1408.0;696.0;348.0 2 81.0006:[c]([c]c=O)o[c];83.0497:[c]([c])oc([C])[c];95.0128:[c]1[c]c([c][c]o1)=O 110.036779432 CNP0179458 C6H6O2 81.0006:[C4H2O2-H]+;83.0497:[C5H6O]+H+;95.0128:[C5H3O2]+ UHFFFAOYSA NQOJWZRPLXJDPX 219.98757995178812 81.0006_518.0;83.0497_555.0;95.0128_255.3 3 7 53535 53535_CNP0179458 0.9167569086812846
0.8676562327304023 InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-2H,3-4H2 796.0;696.0;796.0 2 81.0006:[C](=[C][C]=O)[C]=O;83.0497:[C](=[C])C([C][C])=O;95.0128:[C](=[C][C]=O)C([C])=O 110.036779432 CNP0076081 C6H6O2 81.0006:[C4H2O2-H]+;83.0497:[C5H6O]+H+;95.0128:[C5H4O2-H]+ UHFFFAOYSA GPMMYQITJVUZAT 207.39989208015888 81.0006_518.0;83.0497_555.0;95.0128_255.3 3 7 53535 53535_CNP0076081 0.8825413449569814
0.8064632529621371 InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3 1672.0;1455.0;348.0 2 81.0006:c([c])([C]=O)o[c];83.0497:[c]([c])[c]C([C])=O;95.0128:[c]1[c][c]oc1[C]=O 110.036779432 CNP0350272 C6H6O2 81.0006:[C4H2O2-H]+;83.0497:[C5H5O+H]+H+;95.0128:[C5H3O2]+ UHFFFAOYSA IEMMBWWQXVXBEU 192.7726504131875 81.0006_518.0;83.0497_555.0;95.0128_255.3 3 7 53535 53535_CNP0350272 0.8926334042542634
0.4071188569713326 InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H 448.0 2 83.0497:[C]([C]=[C])=[C][C]=O 110.036779432 CNP0204128 C6H6O2 83.0497:[C5H5O+H]+H+ UHFFFAOYSA NDCAAPXLWRAESY 97.31550793329929 83.0497_555.0 1 7 53535 53535_CNP0204128 0.6497382571658128
0.2446439792440754 InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H 1324.0 2 83.0497:[c]([c][c])[c][c][O] 110.036779432 CNP0143972 C6H6O2 83.0497:[C5H5O+H]+H+ UHFFFAOYSA YCIMNLLNPGFGHC 58.47838461738741 83.0497_555.0 1 7 53535 53535_CNP0143972 0.573702466057501
0.2446439792440754 InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H 1324.0 2 83.0497:[c]([c])c([c][c])[O] 110.036779432 CNP0246516 C6H6O2 83.0497:[C5H5O+H]+H+ UHFFFAOYSA QIGBRXMKCJKVMJ 58.47838461738741 83.0497_555.0 1 7 53535 53535_CNP0246516 0.5743406444334238
1.0 InChI=1S/C11H10N2O/c1-13-8-10(7-12-11(13)14)9-5-3-2-4-6-9/h2-8H,1H3 958.0;1366.0;1834.0;1158.0;1058.0;960.0;1060.0;1191.0;1834.0;1934.0;2342.0;1834.0;918.0;917.0;1934.0;1017.0;1834.0;1877.0;1224.0;1324.0;610.0;1934.0;1834.0;653.0;753.0;915.0;1017.0;1048.0;610.0;653.0;843.0;743.0 2 52.0181:[c]([c][n])[c];66.0336:[c]([c])[c]n[C];78.0345:[c]([c])-c([c][n])[c];79.0214:[c]([c][n])[c]n[C];83.0495:[c]([c][n])[c]n[C];89.039:[c]1[c][c][c]c([c]1)-[c];91.0549:[c]1[c][c][c]c([c]1)-[c];95.0496:[c]1[c]n[c]n([C])[c]1;104.0488:[c]([c])c([c])-c([c][n])[c];105.044:[c]([c])-c([c][n])[c]n[C];105.0689:[c]([c])c([c][c])-c([c])[c];107.0509:[c]([c])-c([c][n])[c]n[C];115.0547:[c]1[c][c][c]c([c]1)-c([c])[c];117.0574:[c]1[c][c][c]c([c]1)-[c][c][n];118.0424:[c]([c])[c]-c([c][n])[c]n[C];118.0664:[c]1[c][c][c]c([c]1)-[c][c][n];119.05:[c]([c])[c]-c([c][n])[c]n[C];120.0455:[c]([c])[c]-[c][c]n([C])c=O;121.0419:c1([c]nc(n([C])[c]1)=O)-[c];123.0455:c1([c]nc(n([C])[c]1)=O)-[c];129.0549:[c]1[c][c][c]c([c]1)-c([c][n])[c];131.0593:[c]([c])c([c])-c([c][n])[c]n[C];132.0444:[c]([c])c([c])-c([c]nc=O)[c];132.0805:[c]1[c][c][c]c([c]1)-[c][c]n[C];133.0878:[c]1[c][c][c]c([c]1)-[c][c]n[C];143.0623:[c]1[c][c][c]c([c]1)-c([c][n])[c][n];146.059:[c]1[c][c][c]c([c]1)-[c][c]nc=O;155.0676:[c]1[c][c][c]c([c]1)-c2[c]n[c]n[c]2;159.0912:[c]1[c][c][c]c([c]1)-c([c][n])[c]n[C];160.0761:[c]1[c][c][c]c([c]1)-[c][c]n([C])c=O;169.0778:[c]1[c][c][c]c([c]1)-c2[c]n[c]n([C])[c]2;170.0837:[c]1[c][c][c]c([c]1)-c2[c]n[c]n([C])[c]2 186.07931294 CNP0028375 C11H10N2O 52.0181:[C3H2N]+;66.0336:[C4H5N-H]+;78.0345:[C5H3N]+H+;79.0214:[C4H5N2-2H]+;83.0495:[C4H5N2+H]+H+;89.039:[C7H5]+;91.0549:[C7H5+H]+H+;95.0496:[C5H5N2+H]+H+;104.0488:[C7H5N]+H+;105.044:[C6H6N2-H]+;105.0689:[C8H6+2H]+H+;107.0509:[C6H6N2]+H+;115.0547:[C9H7]+;117.0574:[C8H6N]+H+;118.0424:[C7H7N2-H]+;118.0664:[C8H6N+H]+H+;119.05:[C7H7N2]+;120.0455:[C7H6NO]+;121.0419:[C6H5N2O]+;123.0455:[C6H5N2O+H]+H+;129.0549:[C9H7N]+;131.0593:[C8H8N2-H]+;132.0444:[C8H5NO]+H+;132.0805:[C9H9N]+H+;133.0878:[C9H9N+H]+H+;143.0623:[C9H7N2]+;146.059:[C9H6NO+H]+H+;155.0676:[C10H7N2]+;159.0912:[C10H10N2]+H+;160.0761:[C10H9NO]+H+;169.0778:[C11H10N2-H]+;170.0837:[C11H10N2]+ UHFFFAOYSA CXBYCIKWTYCLAR 935.7752991523968 52.0181_103.0;66.0336_109.3;78.0345_106.1;79.0214_999.0;83.0495_221.7;89.039_271.6;91.0549_842.9;95.0496_162.3;104.0488_134.2;105.044_231.0;105.0689_121.8;107.0509_159.2;115.0547_227.9;117.0574_187.3;118.0424_128.0;118.0664_171.7;119.05_437.1;120.0455_374.6;121.0419_149.9;123.0455_128.0;129.0549_143.6;131.0593_118.6;132.0444_187.3;132.0805_128.0;133.0878_103.0;143.0623_115.5;146.059_287.2;155.0676_168.6;159.0912_499.5;160.0761_299.7;169.0778_237.3;170.0837_290.3 32 54 5413 5413_CNP0028375 1.0
0.9848741462247744 InChI=1S/C11H10N2O/c1-13-7-8(4-5-12)10-3-2-9(14)6-11(10)13/h2-3,6-7,14H,4H2,1H3 1224.0;2649.0;1225.0;1572.0;1530.0;2648.0;1225.0;1729.0;1572.0;1573.0;1773.0;1572.0;1224.0;1572.0;1224.0;1325.0;1225.0;708.0;1224.0;653.0;1572.0;1324.0;708.0;348.0;765.0;1324.0;348.0;360.0;460.0 2 52.0181:C([C][c])#N;63.9981:[c]([c][c][c])[O];66.0336:C([C][c][c])#N;78.0345:[c]1[c]n([C])[c][c]1;79.0214:C([C][c][c][n])#N;83.0495:[c]([c]c([c])[O])[c];95.0496:C([C][c][c]n[C])#N;101.0045:C([C]c1[c]n[c][c]1)#N;104.0488:[c]([c])c1[c][c]n([C])[c]1;105.044:[c]1[c]c([c][c]c1[c])[O];107.0509:[c]1[c]c([c][c]c1[c])[O];117.0574:[c]([c])c1[c][c]n([C])c1[c];118.0424:C([C]c1[c]n([C])[c][c]1)#N;118.0664:[c]([c])c1c([C])[c]n([C])[c]1;119.05:C([C]c1[c]n([C])[c][c]1)#N;120.0455:[c]1[c]c([c]c([c]1)n[C])[O];121.0419:[c]1[c]c([c]c([c]1)n[C])[O];129.0549:[c]1[c][c][c]c2c1[c][c]n2[C];131.0593:C([C]c1[c]n([C])[c]c1[c])#N;132.0444:[c]1[c]c([c]c2c1[c][c]n2)[O];132.0805:[c]([c])c1c([C])[c]n([C])c1[c];133.0878:C([C]c1[c]n([C])[c]c1[c])#N;143.0623:[c]1[c][c][c]c2c1c([C])[c]n2[C];146.059:[c]1[c]c([c]c2c1[c][c]n2[C])[O];155.0676:[c]1[c][c][c]c2c1c([C]C#N)[c]n2;159.0912:[c]([c])c1c([C]C#N)[c]n([C])c1[c];160.0761:[c]1[c]c([c]c2c1c([C])[c]n2[C])[O];169.0778:[c]1[c][c][c]c2c1c([C]C#N)[c]n2[C];170.0837:[c]1[c][c][c]c2c1c([C]C#N)[c]n2[C] 186.07931294 CNP0383136 C11H10N2O 52.0181:[C3H2N]+;63.9981:[C4H2O-2H]+;66.0336:[C4H3N]+H+;78.0345:[C5H4N]+;79.0214:[C4H3N2]+;83.0495:[C5H4O+2H]+H+;95.0496:[C5H6N2]+H+;101.0045:[C6H3N2-2H]+;104.0488:[C7H6N]+;105.044:[C7H4O]+H+;107.0509:[C7H4O+2H]+H+;117.0574:[C8H7N]+;118.0424:[C7H6N2]+;118.0664:[C8H8N]+;119.05:[C7H6N2]+H+;120.0455:[C7H7NO-H]+;121.0419:[C7H7NO]+;129.0549:[C9H6N]+H+;131.0593:[C8H7N2]+;132.0444:[C8H5NO]+H+;132.0805:[C9H9N]+H+;133.0878:[C8H7N2+H]+H+;143.0623:[C10H8N]+H+;146.059:[C9H8NO]+;155.0676:[C10H5N2+H]+H+;159.0912:[C10H9N2+H]+H+;160.0761:[C10H10NO]+;169.0778:[C11H8N2]+H+;170.0837:[C11H8N2+H]+H+ UHFFFAOYSA YUWVPNCBVJELGJ 921.6208988109496 52.0181_103.0;63.9981_153.0;66.0336_109.3;78.0345_106.1;79.0214_999.0;83.0495_221.7;95.0496_162.3;101.0045_121.8;104.0488_134.2;105.044_231.0;107.0509_159.2;117.0574_187.3;118.0424_128.0;118.0664_171.7;119.05_437.1;120.0455_374.6;121.0419_149.9;129.0549_143.6;131.0593_118.6;132.0444_187.3;132.0805_128.0;133.0878_103.0;143.0623_115.5;146.059_287.2;155.0676_168.6;159.0912_499.5;160.0761_299.7;169.0778_237.3;170.0837_290.3 29 54 5413 5413_CNP0383136 0.9855452666104433
0.950458358635419 InChI=1S/C11H10N2O/c12-11(14)6-5-8-7-13-10-4-2-1-3-9(8)10/h1-7,13H,(H2,12,14) 708.0;1573.0;1572.0;1938.0;2038.0;1573.0;1773.0;1785.0;1224.0;1573.0;348.0;1684.0;448.0;1784.0;1837.0;1936.0;1836.0;612.0;1684.0;1837.0;1772.0;348.0;1324.0;1073.0;2039.0;1325.0;360.0;713.0;460.0 2 52.0181:[C](=[C])[C]=[N];66.0336:[C]=[C][c][c][n];78.0345:[c]1[c]n[c]c1[c];79.0214:[C](=[C][c][c])[C][O];83.0495:[C](=[C][c][c])[C][O];89.039:[c]1[c][c]c([c])[c][c]1;91.0549:[c]1[c][c]c([c])[c][c]1;95.0496:[C](=[C][c][c][n])[C]=[N];104.0488:[c]1[c][c][c]c([c]1)n[c];115.0547:[c]1[c][c]c([c][C]=[C])[c][c]1;117.0574:[c]1[c][c]c2[c][c]nc2[c]1;118.0424:[C](=[C]c1[c]n[c][c]1)[C]=[N];118.0664:[c]1[c][c]c2[c][c]nc2[c]1;119.05:[C](=[C]c1[c]n[c][c]1)[C]=[N];120.0455:[C](=[C]c1[c]n[c][c]1)[C][O];121.0419:[C](=[C][c][c]n[c])C(=[N])[O];123.0455:[C](=[C][c][c]n[c])C(=[N])[O];129.0549:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0593:[C](=[C]c1[c]n[c]c1[c])[C]=[N];132.0444:[C](=[C]c1[c]n[c]c1[c])[C][O];132.0805:[c]([c])c1c([c])c([C]=[C])[c]n1;143.0623:[c]1[c][c]c2c([C]=[C])[c]nc2[c]1;146.059:[C](=[C]c1[c]n[c]c1[c])C(=[N])[O];155.0676:[c]1[c][c]c2c([C]=[C][C])[c]nc2[c]1;159.0912:[c]1[c][c]c(c([C]=[C][C][O])[c])[c][c]1;160.0761:[c]1[c][c]c([c][C]=[C]C(=[N])[O])[c][c]1;169.0778:[c]1[c][c]c2c([C]=[C][C]=[N])[c]nc2[c]1;170.0643:[c]1[c][c]c2c([C]=[C][C][O])[c]nc2[c]1;170.0837:[c]1[c][c]c2c([C]=[C][C]=[N])[c]nc2[c]1 186.07931294 CNP0363131 C11H10N2O 52.0181:[C3H2N]+;66.0336:[C4H4N]+;78.0345:[C5H3N]+H+;79.0214:[C5H4O-H]+;83.0495:[C5H4O+2H]+H+;89.039:[C7H4]+H+;91.0549:[C7H4+2H]+H+;95.0496:[C5H4N2+2H]+H+;104.0488:[C7H6N]+;115.0547:[C9H6]+H+;117.0574:[C8H6N]+H+;118.0424:[C7H4N2+H]+H+;118.0664:[C8H6N+H]+H+;119.05:[C7H4N2+2H]+H+;120.0455:[C7H5NO]+H+;121.0419:[C6H6N2O-H]+;123.0455:[C6H6N2O]+H+;129.0549:[C9H7N]+;131.0593:[C8H5N2+H]+H+;132.0444:[C8H6NO]+;132.0805:[C9H7N+2H]+H+;143.0623:[C10H8N]+H+;146.059:[C8H7N2O-H]+;155.0676:[C11H7N+H]+H+;159.0912:[C11H8O+2H]+H+;160.0761:[C10H8NO+H]+H+;169.0778:[C11H8N2]+H+;170.0643:[C11H9NO-H]+;170.0837:[C11H8N2+H]+H+ UHFFFAOYSA ICPFDJZSCBDFMQ 889.4154548839552 52.0181_103.0;66.0336_109.3;78.0345_106.1;79.0214_999.0;83.0495_221.7;89.039_271.6;91.0549_842.9;95.0496_162.3;104.0488_134.2;115.0547_227.9;117.0574_187.3;118.0424_128.0;118.0664_171.7;119.05_437.1;120.0455_374.6;121.0419_149.9;123.0455_128.0;129.0549_143.6;131.0593_118.6;132.0444_187.3;132.0805_128.0;143.0623_115.5;146.059_287.2;155.0676_168.6;159.0912_499.5;160.0761_299.7;169.0778_237.3;170.0643_109.3;170.0837_290.3 29 54 5413 5413_CNP0363131 0.967313317786417
0.9321152867095728 InChI=1S/C11H10N2O/c12-9-5-3-8(4-6-9)11-10(14)2-1-7-13-11/h1-7,14H,12H2 1325.0;2649.0;1324.0;808.0;1674.0;1774.0;1630.0;2649.0;1225.0;2449.0;2549.0;1685.0;1225.0;1785.0;1225.0;1224.0;1324.0;2549.0;1585.0;1224.0;1224.0;2648.0;1324.0;1324.0;1224.0;1584.0;1324.0;1225.0;360.0;305.0;460.0 2 52.0181:[c][c][c][n];63.9981:[c]([c])-[c][c][O];66.0336:[c]([c])c([c])[N];78.0345:[c]1[c][c]n[c][c]1;79.0214:[c]([c][c])c([c])[O];83.0495:[c]([c][c])c([c])[O];89.039:[c]1[c]c([c][c][c]1)-[c];95.0496:[c][c]c([c])-[c][c][O];104.0488:[c]1[c]c([c][c]c1[N])-[c];105.044:[c]([c])c([c]-c([c])[c])[O];107.0509:[c]([c])c([c]-c([c])[c])[O];117.0574:[c]1[c]c([c][c]c1[N])-[c][c];118.0424:[c]1[c]c([c][c]c1[N])-[c][n];118.0664:[c]1[c]c([c][c]c1[N])-[c][c];119.05:[c]1[c]c([c][c]c1[N])-[c][n];120.0455:[c]1[c][c]nc(-[c][c])c1[O];121.0419:[c]1[c][c]nc(-[c][c])c1[O];123.0455:[c]([c][c]-c([c][O])[n])[c][N];129.0549:[c]1[c]c([c][c]c1[N])-[c][c][c];131.0593:[c]1[c]c([c][c]c1[N])-[c]n[c];132.0444:[c]1[c][c]nc(-c([c])[c])c1[O];132.0805:[c][c][c]n[c]-c([c][c])[c][c];133.0878:[c]1[c]c([c][c]c1[N])-[c]n[c];143.0623:[c]1[c]c([c][c]c1[N])-[c]n[c][c];146.059:[c]1[c][c]nc(-c([c])[c][c])c1[O];155.0676:[c]1[c]c([c][c]c1[N])-c([c][c])n[c];159.0912:[c][c][c]n[c]-c1[c][c]c([c][c]1)[N];160.0761:[c]([c])c([c]-c1[c][c]c([c][c]1)[N])[O];169.0778:[c]1[c][c]nc(-c2[c][c]c([c][c]2)[N])[c]1;170.0643:[c]1[c][c]nc(-c2[c][c][c][c][c]2)c1[O];170.0837:[c]1[c][c]nc(-c2[c][c]c([c][c]2)[N])[c]1 186.07931294 CNP0028448 C11H10N2O 52.0181:[C3H3N-H]+;63.9981:[C4H2O-2H]+;66.0336:[C4H5N-H]+;78.0345:[C5H2N+H]+H+;79.0214:[C5H4O-H]+;83.0495:[C5H4O+2H]+H+;89.039:[C7H3+H]+H+;95.0496:[C6H4O+2H]+H+;104.0488:[C7H6N]+;105.044:[C7H5O]+;107.0509:[C7H5O+H]+H+;117.0574:[C8H5N+H]+H+;118.0424:[C7H6N2]+;118.0664:[C8H5N+2H]+H+;119.05:[C7H6N2]+H+;120.0455:[C7H5NO]+H+;121.0419:[C7H5NO+H]+H+;123.0455:[C6H5N2O+H]+H+;129.0549:[C9H6N]+H+;131.0593:[C8H7N2]+;132.0444:[C8H6NO]+;132.0805:[C9H7N+2H]+H+;133.0878:[C8H7N2+H]+H+;143.0623:[C9H8N2-H]+;146.059:[C9H7NO]+H+;155.0676:[C10H7N2]+;159.0912:[C10H9N2+H]+H+;160.0761:[C10H9NO]+H+;169.0778:[C11H8N2]+H+;170.0643:[C11H7NO]+H+;170.0837:[C11H8N2+H]+H+ UHFFFAOYSA PSCITZRLRGWIHI 872.2504612651725 52.0181_103.0;63.9981_153.0;66.0336_109.3;78.0345_106.1;79.0214_999.0;83.0495_221.7;89.039_271.6;95.0496_162.3;104.0488_134.2;105.044_231.0;107.0509_159.2;117.0574_187.3;118.0424_128.0;118.0664_171.7;119.05_437.1;120.0455_374.6;121.0419_149.9;123.0455_128.0;129.0549_143.6;131.0593_118.6;132.0444_187.3;132.0805_128.0;133.0878_103.0;143.0623_115.5;146.059_287.2;155.0676_168.6;159.0912_499.5;160.0761_299.7;169.0778_237.3;170.0643_109.3;170.0837_290.3 31 54 5413 5413_CNP0028448 0.9632143828609423
0.9302979531979954 InChI=1S/C11H10N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h1-4,13H,5-6H2,(H,12,14) 1156.0;2184.0;1585.0;2185.0;2141.0;1785.0;1877.0;2185.0;2141.0;2285.0;1922.0;796.0;1684.0;1877.0;1784.0;2142.0;1977.0;2184.0;696.0;1684.0;2185.0;1977.0;2077.0;653.0;1061.0;1013.0;1061.0;1061.0;360.0;1326.0;460.0 2 52.0181:[C]([C])N=[C];66.0336:[c]([c])[c]n[c];78.0345:[C]1[C][c][c][C]=N1;89.039:[c]([c])c([c])[c][c][c];91.0549:[c][c][c][c][c][C][C];95.0496:[C]1[C][c]c([C]=N1)[n];104.0488:[C][C]c1c([c])[c]n[c]1;105.044:[C]([C]c1[c][c]n[c]1)[N];105.0689:[c]([c][c][c][c][C][C])[c];107.0509:[C]([C]c1[c][c]n[c]1)[N];115.0547:[c]1[c][c]c(c([C])[c])[c][c]1;117.0574:[c]1[c][c]c2[c][c]nc2[c]1;118.0424:[C]1[C]c2[c][c]nc2[C]=N1;118.0664:[c]([c])c1[c]c([C][C])[c]n1;119.05:[C]1[C]c2[c][c]nc2[C]=N1;120.0455:[C][C]c1[c][c]nc1[C][O];121.0419:[c]1[c]c([c])nc1C(=[N])[O];123.0455:[c]([c])[c]n[c]C(=N[C])[O];129.0549:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0593:[C]1[C]c2c([c])[c]nc2[C]=N1;132.0444:[c]([c])c1c([c])[c]c([C][O])n1;132.0805:[c]([c])c1c([c])c([C][C])[c]n1;133.0878:[c]([c])c1c([c])c([C][C])[c]n1;143.0623:[c]1[c][c]c2c([C][C])[c]nc2[c]1;146.059:[c]1[c][c]c2[c]c([C][O])nc2[c]1;155.0676:[c]1[c][c]c2c([C])c([C]=[N])nc2[c]1;159.0912:[c]1[c][c]c2c([C][C][N])[c]nc2[c]1;160.0761:[c]1[c][c]c2c([C])c([C][O])nc2[c]1;169.0778:[c]1[c][c]c2c3[C][C]N=[C]c3nc2[c]1;170.0643:[c]1[c][c]c(c2[C][C]N=C([c]2)[O])[c][c]1;170.0837:[c]1[c][c]c2c3[C][C]N=[C]c3nc2[c]1 186.07931294 CNP0307569 C11H10N2O 52.0181:[C3H3N-H]+;66.0336:[C4H3N]+H+;78.0345:[C5H3N]+H+;89.039:[C7H4]+H+;91.0549:[C7H7]+;95.0496:[C5H4N2+2H]+H+;104.0488:[C7H6N]+;105.044:[C6H5N2]+;105.0689:[C8H8]+H+;107.0509:[C6H5N2+H]+H+;115.0547:[C9H6]+H+;117.0574:[C8H5N+H]+H+;118.0424:[C7H4N2+H]+H+;118.0664:[C8H7N]+H+;119.05:[C7H4N2+2H]+H+;120.0455:[C7H6NO]+;121.0419:[C6H3N2O+H]+H+;123.0455:[C6H6N2O]+H+;129.0549:[C9H7N]+;131.0593:[C8H5N2+H]+H+;132.0444:[C8H5NO]+H+;132.0805:[C9H8N+H]+H+;133.0878:[C9H8N+2H]+H+;143.0623:[C10H9N]+;146.059:[C9H6NO+H]+H+;155.0676:[C10H6N2]+H+;159.0912:[C10H9N2+H]+H+;160.0761:[C10H8NO+H]+H+;169.0778:[C11H8N2]+H+;170.0643:[C11H9NO-H]+;170.0837:[C11H8N2+H]+H+ UHFFFAOYSA FZHZQHNKCPJTNQ 870.5498454547165 52.0181_103.0;66.0336_109.3;78.0345_106.1;89.039_271.6;91.0549_842.9;95.0496_162.3;104.0488_134.2;105.044_231.0;105.0689_121.8;107.0509_159.2;115.0547_227.9;117.0574_187.3;118.0424_128.0;118.0664_171.7;119.05_437.1;120.0455_374.6;121.0419_149.9;123.0455_128.0;129.0549_143.6;131.0593_118.6;132.0444_187.3;132.0805_128.0;133.0878_103.0;143.0623_115.5;146.059_287.2;155.0676_168.6;159.0912_499.5;160.0761_299.7;169.0778_237.3;170.0643_109.3;170.0837_290.3 31 54 5413 5413_CNP0307569 0.9544551896948776
0.9228055236929537 InChI=1S/C11H10N2O/c14-11-7-3-1-2-4-9(7)13-10-6-12-5-8(10)11/h1-4,12H,5-6H2,(H,13,14) 1877.0;1977.0;753.0;1496.0;1877.0;653.0;1396.0;1596.0;1396.0;1396.0;653.0;1920.0;1492.0;1967.0;1592.0;1920.0;653.0;753.0;2077.0;1539.0;1506.0;1834.0;1877.0;1306.0;1324.0;1353.0;696.0;1463.0;843.0;710.0;743.0 2 52.0181:[c]([c])[c][n];63.9981:c([c])([c])c=O;66.0336:[c]1[C][N][C][c]1;78.0345:c1([C][N][C][c]1)[c];79.0214:[c]([c])[c][c]c=O;83.0495:[c]1[C][N][C]c1[n];89.039:[c]1[c][c]c([c][c]1)[c];91.0549:[c]1[c][c]c([c][c]1)[c];95.0496:c1([C][N][C]c1[n])[c];104.0488:[c]1[c][c]c(c([c]1)[n])[c];105.044:[c]1[c][c]c([c][c]1)c=O;107.0509:[c]1[C][N][C]c1n[c][c];117.0574:[c]1[c][c][c]c([c]1)n[c][c];118.0424:c12[C][N][C]c1n[c][c][c]2;118.0664:[c]1[c][c][c]c([c]1)n[c][c];119.05:[c]([c])[c]nc1[C][N][C][c]1;120.0455:[c]1[c][c]c(c([c]1)[n])c=O;121.0419:[c]1[c][c]c(c([c]1)[n])c=O;123.0455:c1([C][N])[c]n[c][c]c1=O;129.0549:[c]1[c][c]c2c([c]1)n[c][c][c]2;131.0593:[c]1[c][c]c([c][c]1)c([c][c])=O;132.0444:c1([c])[c]nc([C])c([C])c1=O;133.0878:[c]([c])[c]c([c][c])n[c][C][N];143.0623:[c]1[c][c][c]c([c]1)nc([C])[c][C];146.059:c1([c])[c]nc2[C][N][C]c2c1=O;155.0676:[c]1[c][c]c2c([c]1)nc([C])c([C])[c]2;159.0912:[c]1[c][c][c]c([c]1)nc2[C][N][C][c]2;160.0761:[c]1[c][c]c([c][c]1)c([c][c][C][N])=O;169.0778:[c]1[c][c]c2c([c]1)nc3[C][N][C]c3[c]2;170.0643:[c]1[c][c]c2c([c]1)nc([C])c([C])c2=O;170.0837:[c]1[c][c]c2c([c]1)nc3[C][N][C]c3[c]2 186.07931294 CNP0305775 C11H10N2O 52.0181:[C3H2N]+;63.9981:[C4HO-H]+;66.0336:[C4H5N-H]+;78.0345:[C5H5N-H]+;79.0214:[C5H2O]+H+;83.0495:[C4H6N2]+H+;89.039:[C7H4]+H+;91.0549:[C7H4+2H]+H+;95.0496:[C5H6N2]+H+;104.0488:[C7H5N]+H+;105.044:[C7H4O]+H+;107.0509:[C6H6N2]+H+;117.0574:[C8H5N+H]+H+;118.0424:[C7H6N2]+;118.0664:[C8H5N+2H]+H+;119.05:[C7H7N2]+;120.0455:[C7H5NO]+H+;121.0419:[C7H5NO+H]+H+;123.0455:[C6H4N2O+2H]+H+;129.0549:[C9H5N+H]+H+;131.0593:[C9H4O+2H]+H+;132.0444:[C8H6NO]+;133.0878:[C8H8N2]+H+;143.0623:[C10H9N]+;146.059:[C8H7N2O-H]+;155.0676:[C11H9N]+;159.0912:[C10H10N2]+H+;160.0761:[C10H7NO+2H]+H+;169.0778:[C11H10N2-H]+;170.0643:[C11H9NO-H]+;170.0837:[C11H10N2]+ UHFFFAOYSA HRPGZTRBXDFJLS 863.5386149932579 52.0181_103.0;63.9981_153.0;66.0336_109.3;78.0345_106.1;79.0214_999.0;83.0495_221.7;89.039_271.6;91.0549_842.9;95.0496_162.3;104.0488_134.2;105.044_231.0;107.0509_159.2;117.0574_187.3;118.0424_128.0;118.0664_171.7;119.05_437.1;120.0455_374.6;121.0419_149.9;123.0455_128.0;129.0549_143.6;131.0593_118.6;132.0444_187.3;133.0878_103.0;143.0623_115.5;146.059_287.2;155.0676_168.6;159.0912_499.5;160.0761_299.7;169.0778_237.3;170.0643_109.3;170.0837_290.3 31 54 5413 5413_CNP0305775 0.9508593024777866
0.9029609303656972 InChI=1S/C11H10N2O/c1-7-9(11(12)14)6-8-4-2-3-5-10(8)13-7/h2-6H,1H3,(H2,12,14) 1584.0;1573.0;1585.0;1585.0;1938.0;1225.0;1325.0;1785.0;1225.0;1224.0;1684.0;1224.0;1784.0;1836.0;1672.0;1836.0;796.0;1684.0;1837.0;1324.0;348.0;1225.0;808.0;1939.0;1774.0;360.0;713.0;460.0 2 52.0181:[c]([c])[C]=[N];66.0336:c([C])([c][c])[n];78.0345:[c]([C])c([c])[C]=[N];79.0214:c([C])([c][C]=[N])[n];83.0495:[c]([C])c([c])[C][O];89.039:[c]1[c][c]c([c])[c][c]1;91.0549:[c]1[c][c]c([c])[c][c]1;95.0496:c([C])(c([c])[C]=[N])[n];104.0488:[c]1[c][c]c([c])c([c]1)[n];117.0574:[c]1[c][c][c]c([c]1)n[c][C];118.0424:c1([C])c([c][c][c]n1)[C]=[N];118.0664:[c]1[c][c][c]c([c]1)n[c][C];119.05:c1([C])c([c][c][c]n1)[C]=[N];120.0455:[c][c][c][c][c][c]C(=[N])[O];121.0419:[c]1[c]c([c]n[c]1)C(=[N])[O];123.0455:c([C])(c([c])C(=[N])[O])n[c];129.0549:[c]1[c][c]c2[c][c][c]nc2[c]1;131.0593:c1([C])c([c]c([c])[c]n1)[C]=[N];132.0444:c1([C])c([c]c([c])[c]n1)[C][O];132.0805:[c]1[c][c]c([c])c([c]1)n[c][C];143.0623:[c]1[c][c]c2[c][c]c([C])nc2[c]1;146.059:[c]1[c][c]c([c][c]C(=[N])[O])[c][c]1;155.0676:[c]1[c][c]c2[c]c([c]nc2[c]1)[C]=[N];159.0912:[c]1[c][c]c([c]c([c][C])[C][O])[c][c]1;160.0761:[c]1[c][c]c([c]c([c])C(=[N])[O])[c][c]1;169.0778:[c]1[c][c]c2[c]c(c([C])nc2[c]1)[C]=[N];170.0643:[c]1[c][c]c2[c]c(c([C])nc2[c]1)[C][O];170.0837:[c]1[c][c]c2[c]c(c([C])nc2[c]1)[C]=[N] 186.07931294 CNP0383984 C11H10N2O 52.0181:[C3HN]+H+;66.0336:[C4H4N]+;78.0345:[C5H4N]+;79.0214:[C4H3N2]+;83.0495:[C5H5O+H]+H+;89.039:[C7H5]+;91.0549:[C7H5+H]+H+;95.0496:[C5H4N2+2H]+H+;104.0488:[C7H5N]+H+;117.0574:[C8H7N]+;118.0424:[C7H4N2+H]+H+;118.0664:[C8H7N]+H+;119.05:[C7H4N2+2H]+H+;120.0455:[C7H6NO]+;121.0419:[C6H3N2O+H]+H+;123.0455:[C6H6N2O]+H+;129.0549:[C9H5N+H]+H+;131.0593:[C8H5N2+H]+H+;132.0444:[C8H6NO]+;132.0805:[C9H8N+H]+H+;143.0623:[C10H8N]+H+;146.059:[C9H7NO]+H+;155.0676:[C10H5N2+H]+H+;159.0912:[C11H9O+H]+H+;160.0761:[C10H7NO+2H]+H+;169.0778:[C11H8N2]+H+;170.0643:[C11H9NO-H]+;170.0837:[C11H8N2+H]+H+ UHFFFAOYSA YSIMFLSKCUKIKV 844.9685347358868 52.0181_103.0;66.0336_109.3;78.0345_106.1;79.0214_999.0;83.0495_221.7;89.039_271.6;91.0549_842.9;95.0496_162.3;104.0488_134.2;117.0574_187.3;118.0424_128.0;118.0664_171.7;119.05_437.1;120.0455_374.6;121.0419_149.9;123.0455_128.0;129.0549_143.6;131.0593_118.6;132.0444_187.3;132.0805_128.0;143.0623_115.5;146.059_287.2;155.0676_168.6;159.0912_499.5;160.0761_299.7;169.0778_237.3;170.0643_109.3;170.0837_290.3 28 54 5413 5413_CNP0383984 0.9419109555996142
0.8159949799865371 InChI=1S/C10H15ClO/c1-10(2)7-8(5-6-11)3-4-9(10)12/h3-5,9,12H,6-7H2,1-2H3 796.0;712.0;696.0;796.0;796.0;1244.0;1044.0;1044.0;960.0;1034.0;796.0;796.0;696.0;696.0;1072.0;1160.0;360.0;1144.0;460.0;1144.0;808.0;896.0;1056.0 2 63.9981:[C]([C])Cl;79.0214:[C](=[C][C]=[C])[C][O];81.07:[C](=[C])[C][C]([C])[C];83.0495:[C](=[C])[C]([C][C])[O];95.0496:[C](=[C][C]=[C][C])[C][O];101.0045:[C]=[C][C]=[C][C]Cl;105.0689:[C]1=[C][C][C]C([C])([C])[C]1;107.0509:[C]1=[C][C][C][C]([C])[C]1[O];109.1022:[C]=[C]C(=[C])[C][C]([C])[C];117.0574:[C]([C]=[C][C][C][C])Cl;118.0664:[C]1=[C]C(=[C])[C]C([C])([C])[C]1;120.0455:[C]1=[C]C(=[C])[C][C]([C])[C]1[O];125.009:[C](=[C]C(=[C][C]Cl)[C])[C];129.0549:[C]([C]=[C][C][C]([C])[C])Cl;131.0593:[C]([C]=[C][C][C]([C])[C])Cl;132.0444:[C](=[C][C]=[C][C]Cl)[C][O];132.0805:[C]([C]=[C][C][C]([C])[C])Cl;143.0623:[C]([C]=C([C])[C][C]([C])[C])Cl;146.059:[C](=[C]C(=[C][C]Cl)[C])[C][O];155.0676:[C]=[C]C(=[C][C]Cl)[C][C]([C])[C];160.0761:[C]([C]=[C][C]C([C])([C])[C][O])Cl;169.0778:[C]1=[C]C(=[C][C]Cl)[C]C([C])([C])[C]1;170.0837:[C]1=[C]C(=[C][C]Cl)[C]C([C])([C])[C]1 186.08114278 CNP0238581 C10H15ClO 63.9981:[C2H3Cl+H]+H+;79.0214:[C5H5O-2H]+;81.07:[C6H9]+;83.0495:[C5H7O]+;95.0496:[C6H7O]+;101.0045:[C5H5Cl]+H+;105.0689:[C8H10-H]+;107.0509:[C7H9O-2H]+;109.1022:[C8H11+H]+H+;117.0574:[C6H8Cl+H]+H+;118.0664:[C9H11-H]+;120.0455:[C8H10O-2H]+;125.009:[C7H6Cl]+;129.0549:[C7H11Cl-H]+;131.0593:[C7H11Cl]+H+;132.0444:[C6H7ClO+H]+H+;132.0805:[C7H11Cl+H]+H+;143.0623:[C8H12Cl]+;146.059:[C7H9ClO+H]+H+;155.0676:[C9H13Cl-H]+;160.0761:[C8H13ClO]+;169.0778:[C10H13Cl]+H+;170.0837:[C10H13Cl+H]+H+ UHFFFAOYSA BWDHVVRXGNZMSK 763.5879465037558 63.9981_153.0;79.0214_999.0;81.07_143.6;83.0495_221.7;95.0496_162.3;101.0045_121.8;105.0689_121.8;107.0509_159.2;109.1022_177.9;117.0574_187.3;118.0664_171.7;120.0455_374.6;125.009_112.4;129.0549_143.6;131.0593_118.6;132.0444_187.3;132.0805_128.0;143.0623_115.5;146.059_287.2;155.0676_168.6;160.0761_299.7;169.0778_237.3;170.0837_290.3 23 54 5413 5413_CNP0238581 0.8931799186049142
0.8060980837769033 InChI=1S/C11H10N2O/c1-14-10-4-2-3-9-11(10)8(5-6-12)7-13-9/h2-4,7,13H,5H2,1H3 1224.0;1225.0;1572.0;1325.0;1224.0;1836.0;1572.0;1224.0;1225.0;908.0;1224.0;1572.0;1324.0;1325.0;1225.0;708.0;1224.0;708.0;2314.0;1936.0;1224.0;348.0;360.0;2216.0;348.0;1326.0 2 52.0181:C([C][c])#N;66.0336:C([C][c][c])#N;78.0345:c1([C])[c]n[c][c]1;79.0214:C([C][c][c][n])#N;83.0495:[c][c][c][c]O[C];95.0496:[c][c][c]c([c])O[C];104.0488:[c]([c][c])c1[c][c][c]n1;105.044:C([C]c1[c]n[c][c]1)#N;107.0509:[c]1[c][c]c([c][c]1)O[C];117.0574:[c]1[c][c][c]c2[c][c]nc12;118.0424:C([C]c1[c]nc([c])[c]1)#N;118.0664:[c]([c][c])c1[c]c([C])[c]n1;119.05:C([C]c1[c]nc([c])[c]1)#N;120.0455:[c]1[c][c]c([c]c1[n])O[C];121.0419:[c]1[c][c]c([c]c1[n])O[C];129.0549:[c]1[c][c][c]c2c([C])[c]nc12;131.0593:[c]([c])c1[c]c([C]C#N)[c]n1;132.0444:[c]1[c][c]c(c2[c][c]nc12)[O];132.0805:[c]([c][c])c1[c]c([C][C])[c]n1;133.0878:[c]([c][c])[c]n[c][c][C]C#N;143.0623:[c]([c][c])c1[c]c([C]C#N)[c]n1;146.059:[c]1[c][c]c(c2[c][c]nc12)O[C];155.0676:[c]1[c][c][c]c2c([C]C#N)[c]nc12;159.0912:[c]1[c][c]c(c(c([C][C])[c])[c]1)O[C];160.0761:[c]1[c][c]c(c2c([C])[c]nc12)O[C];170.0643:[c]1[c][c]c(c(c([C]C#N)[c])[c]1)O[C] 186.07931294 CNP0292664 C11H10N2O 52.0181:[C3H2N]+;66.0336:[C4H3N]+H+;78.0345:[C5H4N]+;79.0214:[C4H4N2-H]+;83.0495:[C5H6O]+H+;95.0496:[C6H6O]+H+;104.0488:[C7H5N]+H+;105.044:[C6H4N2]+H+;107.0509:[C7H6O]+H+;117.0574:[C8H4N+2H]+H+;118.0424:[C7H5N2]+H+;118.0664:[C8H7N]+H+;119.05:[C7H5N2+H]+H+;120.0455:[C7H7NO-H]+;121.0419:[C7H7NO]+;129.0549:[C9H6N]+H+;131.0593:[C8H6N2]+H+;132.0444:[C8H5NO]+H+;132.0805:[C9H7N+2H]+H+;133.0878:[C8H7N2+H]+H+;143.0623:[C9H7N2]+;146.059:[C9H8NO]+;155.0676:[C10H6N2]+H+;159.0912:[C11H9O+H]+H+;160.0761:[C10H10NO]+;170.0643:[C11H9NO-H]+ UHFFFAOYSA DHOVDDVYXBMXDM 754.3266754925055 52.0181_103.0;66.0336_109.3;78.0345_106.1;79.0214_999.0;83.0495_221.7;95.0496_162.3;104.0488_134.2;105.044_231.0;107.0509_159.2;117.0574_187.3;118.0424_128.0;118.0664_171.7;119.05_437.1;120.0455_374.6;121.0419_149.9;129.0549_143.6;131.0593_118.6;132.0444_187.3;132.0805_128.0;133.0878_103.0;143.0623_115.5;146.059_287.2;155.0676_168.6;159.0912_499.5;160.0761_299.7;170.0643_109.3 26 54 5413 5413_CNP0292664 0.894309879440258
0.7885674047632227 InChI=1S/C11H10N2O/c1-14-9-2-3-10-8(4-5-12)7-13-11(10)6-9/h2-3,6-7,13H,4H2,1H3 1224.0;1225.0;1572.0;1325.0;1224.0;1837.0;1572.0;1224.0;1225.0;908.0;1224.0;1572.0;1324.0;1325.0;1225.0;708.0;1224.0;708.0;2314.0;1224.0;348.0;360.0;2216.0;348.0;1326.0 2 52.0181:C([C][c])#N;66.0336:C([C][c][c])#N;78.0345:c1([C])[c]n[c][c]1;79.0214:C([C][c][c][n])#N;83.0495:[c][c]c([c])O[C];95.0496:[c][c]c([c][c])O[C];104.0488:[c]([c])c1c([C])[c]n[c]1;105.044:C([C]c1[c]n[c][c]1)#N;107.0509:[c]1[c]c([c][c][c]1)O[C];117.0574:[c]1[c][c][c]c2c1[c][c]n2;118.0424:C([C]c1[c]n[c]c1[c])#N;118.0664:[c]([c])c1c([C])[c]nc1[c];119.05:C([C]c1[c]n[c]c1[c])#N;120.0455:[c]1[c]c([c]c([c]1)[n])O[C];121.0419:[c]1[c]c([c]c([c]1)[n])O[C];129.0549:[c]1[c][c][c]c2c1c([C])[c]n2;131.0593:C([C]c1[c]nc([c])c1[c])#N;132.0444:[c]1[c]c([c]c2c1[c][c]n2)[O];132.0805:[c]([c])c1c([C][C])[c]nc1[c];143.0623:[c]([c])c1c([C]C#N)[c]nc1[c];146.059:[c]1[c]c([c]c2c1[c][c]n2)O[C];155.0676:[c]1[c][c][c]c2c1c([C]C#N)[c]n2;159.0912:[c]1[c]c([c][c]c1c([C][C])[c])O[C];160.0761:[c]1[c]c([c]c2c1c([C])[c]n2)O[C];170.0643:[c]1[c]c([c][c]c1c([C]C#N)[c])O[C] 186.07931294 CNP0197064 C11H10N2O 52.0181:[C3H2N]+;66.0336:[C4H3N]+H+;78.0345:[C5H4N]+;79.0214:[C4H4N2-H]+;83.0495:[C5H6O]+H+;95.0496:[C6H6O]+H+;104.0488:[C7H6N]+;105.044:[C6H4N2]+H+;107.0509:[C7H6O]+H+;117.0574:[C8H4N+2H]+H+;118.0424:[C7H5N2]+H+;118.0664:[C8H7N]+H+;119.05:[C7H5N2+H]+H+;120.0455:[C7H7NO-H]+;121.0419:[C7H7NO]+;129.0549:[C9H6N]+H+;131.0593:[C8H6N2]+H+;132.0444:[C8H5NO]+H+;132.0805:[C9H7N+2H]+H+;143.0623:[C9H7N2]+;146.059:[C9H8NO]+;155.0676:[C10H6N2]+H+;159.0912:[C11H9O+H]+H+;160.0761:[C10H10NO]+;170.0643:[C11H9NO-H]+ UHFFFAOYSA TXDMKKKJRXIVNO 737.9218990941339 52.0181_103.0;66.0336_109.3;78.0345_106.1;79.0214_999.0;83.0495_221.7;95.0496_162.3;104.0488_134.2;105.044_231.0;107.0509_159.2;117.0574_187.3;118.0424_128.0;118.0664_171.7;119.05_437.1;120.0455_374.6;121.0419_149.9;129.0549_143.6;131.0593_118.6;132.0444_187.3;132.0805_128.0;143.0623_115.5;146.059_287.2;155.0676_168.6;159.0912_499.5;160.0761_299.7;170.0643_109.3 25 54 5413 5413_CNP0197064 0.8868946719860112
0.7178055707858786 InChI=1S/C11H10N2O/c1-14-13-8-9(6-7-12)10-4-2-3-5-11(10)13/h2-5,8H,6H2,1H3 1224.0;570.0;1646.0;1225.0;708.0;2448.0;1447.0;1573.0;1312.0;1773.0;348.0;222.0;1546.0;1546.0;348.0;1646.0;1773.0;1574.0;770.0;1646.0;1774.0;1325.0;1225.0;1836.0 2 52.0181:C([C][c])#N;66.0336:C([C][c][c])#N;78.0345:C([C][c][c][c])#N;79.0214:C([C][c][c][n])#N;89.039:[c]1[c][c]c([c])[c][c]1;91.0549:[c]1[c][c]c([c])[c][c]1;101.0045:C([C]c1[c]n[c][c]1)#N;104.0488:[c]1[c][c][c]c([c]1)n[c];105.044:C([C]c1[c]n[c][c]1)#N;105.0689:[c]1[c][c]c([c][C])[c][c]1;115.0547:[c]1[c][c]c(c([C])[c])[c][c]1;117.0574:[c]1[c][c]c2[c][c]nc2[c]1;118.0424:C([C]c1[c]n[c]c1[c])#N;118.0664:[c]1[c][c]c(c([C])[c])[c][c]1;120.0455:[c]1[c][c][c]c([c]1)nO[C];121.0419:[c]1[c][c][c]c([c]1)nO[C];123.0455:C([C][c][c]n([c])O[C])#N;129.0549:[c]1[c][c]c2c([C])[c]nc2[c]1;131.0593:[c]([c])c1[c]c([C]C#N)[c]n1;132.0444:[c]1[c][c]c2[c][c]n(c2[c]1)[O];143.0623:[c]1[c][c]c2c([C][C])[c]nc2[c]1;146.059:[c]1[c][c]c2[c][c]n(c2[c]1)O[C];155.0676:[c]1[c][c]c2c([C]C#N)[c]nc2[c]1;160.0761:[c]1[c][c]c2c([C])[c]n(c2[c]1)O[C] 186.07931294 CNP0144728 C11H10N2O 52.0181:[C3H2N]+;66.0336:[C4H3N]+H+;78.0345:[C5H3N]+H+;79.0214:[C4H2N2]+H+;89.039:[C7H4]+H+;91.0549:[C7H4+2H]+H+;101.0045:[C6H2N2-H]+;104.0488:[C7H4N+H]+H+;105.044:[C6H2N2+2H]+H+;105.0689:[C8H6+2H]+H+;115.0547:[C9H7]+;117.0574:[C8H4N+2H]+H+;118.0424:[C7H3N2+2H]+H+;118.0664:[C9H7+2H]+H+;120.0455:[C7H7NO-H]+;121.0419:[C7H7NO]+;123.0455:[C6H6N2O]+H+;129.0549:[C9H6N]+H+;131.0593:[C8H4N2+2H]+H+;132.0444:[C8H5NO]+H+;143.0623:[C10H6N+2H]+H+;146.059:[C9H8NO]+;155.0676:[C10H6N2]+H+;160.0761:[C10H10NO]+ UHFFFAOYSA LIJIPBYXIXTNLE 671.7047227354125 52.0181_103.0;66.0336_109.3;78.0345_106.1;79.0214_999.0;89.039_271.6;91.0549_842.9;101.0045_121.8;104.0488_134.2;105.044_231.0;105.0689_121.8;115.0547_227.9;117.0574_187.3;118.0424_128.0;118.0664_171.7;120.0455_374.6;121.0419_149.9;123.0455_128.0;129.0549_143.6;131.0593_118.6;132.0444_187.3;143.0623_115.5;146.059_287.2;155.0676_168.6;160.0761_299.7 24 54 5413 5413_CNP0144728 0.8501402992399503
0.6632404264106252 InChI=1S/C8H11FN2O2/c1-3-10-5-6(9)7(12)11(4-2)8(10)13/h5H,3-4H2,1-2H3 915.0;1015.0;1017.0;1337.0;1115.0;958.0;1322.0;1091.0;1017.0;610.0;1365.0;843.0;743.0;1058.0;710.0;1294.0;917.0 2 66.0336:[C]([C])n[c][c];104.0488:[C]([C])nc([c]F)=O;115.0547:[C]([C])n(c=O)c([n])=O;117.0574:[C]([C])nc(c([c])F)=O;122.0352:[C]([C])n(c([c][c])=O)c=O;127.0752:[C]([C])n([c])c(n[C][C])=O;129.0549:[C]([C])nc(c([c][n])F)=O;131.0593:[C]([C])nc(c([c][n])F)=O;132.0444:[C]([C])n(c([c]F)=O)c=O;132.0805:[C]([C])nc(c([c][n])F)=O;143.0623:[C]([C])nc(c([c]n[C])F)=O;146.059:[C]([C])n(c([c]F)=O)c([n])=O;155.0676:[C]([C])n1[c]c([c]n([C])c1=O)F;159.0912:[C]([C])n[c]c(c(n[C][C])=O)F;160.0761:[C]([C])n(c([c]F)=O)c(n[C])=O;169.0778:[C]([C])n1[c]c([c]n([C][C])c1=O)F;170.0837:[C]([C])n1[c]c([c]n([C][C])c1=O)F 186.080455812 CNP0140556 C8H11FN2O2 66.0336:[C4H6N-2H]+;104.0488:[C4H5FNO+H]+H+;115.0547:[C4H5N2O2+H]+H+;117.0574:[C5H6FNO+H]+H+;122.0352:[C6H6NO2-2H]+;127.0752:[C6H11N2O]+;129.0549:[C5H6FN2O]+;131.0593:[C5H6FN2O+H]+H+;132.0444:[C5H5FNO2+H]+H+;132.0805:[C5H6FN2O+2H]+H+;143.0623:[C6H8FN2O]+;146.059:[C5H5FN2O2+H]+H+;155.0676:[C7H8FN2O]+;159.0912:[C7H11FN2O]+H+;160.0761:[C6H7FN2O2+H]+H+;169.0778:[C8H11FN2O-H]+;170.0837:[C8H11FN2O]+ UHFFFAOYSA OBQZGHRMWAUWPE 620.644008434366 66.0336_109.3;104.0488_134.2;115.0547_227.9;117.0574_187.3;122.0352_131.1;127.0752_112.4;129.0549_143.6;131.0593_118.6;132.0444_187.3;132.0805_128.0;143.0623_115.5;146.059_287.2;155.0676_168.6;159.0912_499.5;160.0761_299.7;169.0778_237.3;170.0837_290.3 17 54 5413 5413_CNP0140556 0.8275041996790136
0.6609883297640926 InChI=1S/C8H14N2OS/c1-5(2)4-6-7(11)10(3)8(12)9-6/h5-6H,4H2,1-3H3,(H,9,12) 653.0;1466.0;1453.0;958.0;1466.0;1201.0;958.0;1048.0;1158.0;653.0;1201.0;1423.0;843.0;743.0;1001.0;1101.0;1466.0;1201.0;1291.0;1223.0 2 81.07:[C]([C])([C])[C][C][C];83.0495:[C]([C])[C][C][C]=O;84.9602:[N]([C]=O)[C][S];89.039:[C]([C])N=[C][S];98.9613:[N]=C([N][C]=O)[S];104.0488:N([C])=C([N][C])[S];115.0547:[C]([C])[C][C]N=[C][S];117.0574:[C]([C])N=C([N][C])[S];118.0424:C([C])(N([C])[C][S])=O;118.0664:[C]([C])N=C([N][C])[S];125.009:[C]1([C])[C]N([C])C(=N1)[S];127.0752:[C]([C])([C])[C][C](C([N])=O)[N];129.0549:[C]([C])([C])[C][C]N=[C][S];132.0444:[C]([C])C(N([C])[C][S])=O;143.0623:[C]([C])([C])[C][C]N=C([N])[S];155.0676:[C]([C])([C])[C][C]1[C][N]C(=N1)[S];159.0912:[C]([C])([C])[C][C]N=C([N][C])[S];160.0761:[C]([C])([C])[C][C]C([N][C][S])=O;169.0778:[C]([C])([C])[C][C]1[C]N([C])C(=N1)[S];170.0837:[C]([C])([C])[C][C]1[C]N([C])C(=N1)[S] 186.082684068 CNP0365776 C8H14N2OS 81.07:[C6H10-H]+;83.0495:[C5H7O]+;84.9602:[C2HNOS-2H]+;89.039:[C3H4NS+2H]+H+;98.9613:[C2HN2OS-2H]+;104.0488:[C3H5N2S+2H]+H+;115.0547:[C5H8NS]+H+;117.0574:[C4H7N2S+H]+H+;118.0424:[C4H5NOS+2H]+H+;118.0664:[C4H7N2S+2H]+H+;125.009:[C5H7N2S-2H]+;127.0752:[C6H10N2O]+H+;129.0549:[C6H11NS]+;132.0444:[C5H7NOS+2H]+H+;143.0623:[C6H11N2S]+;155.0676:[C7H11N2S]+;159.0912:[C7H14N2S]+H+;160.0761:[C7H11NOS+2H]+H+;169.0778:[C8H14N2S-H]+;170.0837:[C8H14N2S]+ UHFFFAOYSA HUATVCMZVINTLH 618.5365520212368 81.07_143.6;83.0495_221.7;84.9602_181.1;89.039_271.6;98.9613_140.5;104.0488_134.2;115.0547_227.9;117.0574_187.3;118.0424_128.0;118.0664_171.7;125.009_112.4;127.0752_112.4;129.0549_143.6;132.0444_187.3;143.0623_115.5;155.0676_168.6;159.0912_499.5;160.0761_299.7;169.0778_237.3;170.0837_290.3 20 54 5413 5413_CNP0365776 0.8149384690882332
0.5112738202528823 InChI=1S/C10H15ClO/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3 1355.0;1555.0;348.0;960.0;1034.0;786.0;712.0;1091.0;1539.0;1539.0;1639.0;1150.0;843.0;696.0;743.0;1191.0 2 81.07:[C]1([C])[C]C1([C])[C];83.0495:[C]([C][C]([C])[C])=O;95.0496:[C]1([C]C1([C])[C])[C]=O;101.0045:[C]([C][C]([C])[C])Cl;104.0488:[C]([C][C]([C])[C])Cl;105.044:[C]([C][C]([C])[C])Cl;107.0509:[C]1([C])[C]([C]=O)C1([C])[C];109.1022:[C]([C])=[C][C]1[C]C1([C])[C];117.0574:[C]1([C]C1([C])[C])[C]Cl;129.0549:[C]1([C])[C]([C]Cl)C1([C])[C];131.0593:[C]1([C])[C]([C]Cl)C1([C])[C];132.0444:[C]1([C]C1([C])[C])C(Cl)=O;146.059:[C]1([C])[C](C(Cl)=O)C1([C])[C];155.0676:[C]([C])=[C][C]1[C]([C]Cl)C1([C])[C];169.0778:C([C])([C])=[C][C]1[C]([C]Cl)C1([C])[C];170.0837:C([C])([C])=[C][C]1[C]([C]Cl)C1([C])[C] 186.08114278 CNP0153323 C10H15ClO 81.07:[C6H9]+;83.0495:[C5H7O]+;95.0496:[C6H8O-H]+;101.0045:[C5H7Cl-H]+;104.0488:[C5H7Cl+H]+H+;105.044:[C5H7Cl+2H]+H+;107.0509:[C7H9O-2H]+;109.1022:[C8H12]+H+;117.0574:[C6H8Cl+H]+H+;129.0549:[C7H9Cl]+H+;131.0593:[C7H9Cl+2H]+H+;132.0444:[C6H8ClO]+H+;146.059:[C7H9ClO+H]+H+;155.0676:[C9H12Cl]+;169.0778:[C10H15Cl-H]+;170.0837:[C10H15Cl]+ UHFFFAOYSA VNTCVNLNEOVBEE 478.4374120959296 81.07_143.6;83.0495_221.7;95.0496_162.3;101.0045_121.8;104.0488_134.2;105.044_231.0;107.0509_159.2;109.1022_177.9;117.0574_187.3;129.0549_143.6;131.0593_118.6;132.0444_187.3;146.059_287.2;155.0676_168.6;169.0778_237.3;170.0837_290.3 16 54 5413 5413_CNP0153323 0.7393654802738276
1.0 InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3 1225.0;1674.0;1225.0;448.0;1325.0;1630.0;348.0;348.0;448.0;2168.0;843.0;305.0 2 56.0494:n([C])([c])[c];80.049:[c]([C])[c]n([C])[c];82.0289:[C]([C][c]n[c])=O;83.0596:[c]1[c]n([C])[c]n1;84.0441:[C]([C][c]n[c])=O;95.0152:[C]([C][c]n[c][n])=O;95.0609:c1([C])[c]n([C])[c]n1;96.0659:c1([C])[c]n([C])[c]n1;97.0759:c1([C])[c]n([C])[c]n1;98.0786:[C][C][c]n[c]n[C];107.0607:[C][C]c1[c]n([C])[c]n1;109.0401:[C]([C]c1[c]n[c]n1)=O 124.063662876 CNP0083533 C6H8N2O 56.0494:[C3H5N]+H+;80.049:[C5H7N-H]+;82.0289:[C4H4NO]+;83.0596:[C4H5N2+H]+H+;84.0441:[C4H4NO+H]+H+;95.0152:[C4H4N2O-H]+;95.0609:[C5H7N2]+;96.0659:[C5H7N2]+H+;97.0759:[C5H7N2+H]+H+;98.0786:[C5H7N2+2H]+H+;107.0607:[C6H8N2-H]+;109.0401:[C5H5N2O]+ UHFFFAOYSA GCQHUBANENYTLB 407.2859443142773 56.0494_87.8;80.049_66.2;82.0289_45.9;83.0596_72.9;84.0441_216.0;95.0152_51.3;95.0609_56.7;96.0659_52.7;97.0759_999.0;98.0786_131.0;107.0607_68.9;109.0401_109.4 12 13 296 296_CNP0083533 1.0
0.7510481394793033 InChI=1S/C6H8N2O/c1-5-4-8(9)6(2)3-7-5/h3-4H,1-2H3 1324.0;1325.0;1325.0;1932.0;1225.0;696.0;1055.0;1155.0;1932.0;2032.0;707.0;348.0 2 56.0494:[c]([C])n[c];80.049:[c]([C])n[c][c][C];82.0289:c([C])([c])n([c])=O;83.0596:c([C])([c][n])n[c];84.0441:c([C])([c])n([c])=O;95.0152:[c]1[c]n([c][c]n1)=O;95.0609:[c]1[c]nc([C])[c]n1;96.0659:[c]1[c]nc([C])[c]n1;97.0759:[c]([C])n[c]c([C])[n];98.0786:[c]([C])n[c]c([C])[n];107.0607:c1([C])[c]nc([C])[c]n1;109.0401:[c]1[c]n(c([C])[c]n1)=O 124.063662876 CNP0017720 C6H8N2O 56.0494:[C3H4N+H]+H+;80.049:[C5H7N-H]+;82.0289:[C4H5NO-H]+;83.0596:[C4H5N2+H]+H+;84.0441:[C4H5NO]+H+;95.0152:[C4H2N2O]+H+;95.0609:[C5H5N2+H]+H+;96.0659:[C5H5N2+2H]+H+;97.0759:[C5H7N2+H]+H+;98.0786:[C5H7N2+2H]+H+;107.0607:[C6H8N2-H]+;109.0401:[C5H5N2O]+ UHFFFAOYSA JXYUJHIUMUUOJM 305.8913507133091 56.0494_87.8;80.049_66.2;82.0289_45.9;83.0596_72.9;84.0441_216.0;95.0152_51.3;95.0609_56.7;96.0659_52.7;97.0759_999.0;98.0786_131.0;107.0607_68.9;109.0401_109.4 12 13 296 296_CNP0017720 0.8722911509020024
0.7421441366372694 InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3 1731.0;2068.0;1573.0;1969.0;1225.0;348.0;1191.0;1291.0;2068.0;2168.0;843.0;348.0 2 56.0494:[c]([c])n[c];80.049:[C]([C])[C]n([c])[c];82.0289:C([C])(n([c])[c])=O;83.0596:[C]([C])[C]n[c][n];84.0441:[C]([C])C(n[c])=O;95.0152:[c]1[c]n[c]n1[C]=O;95.0609:[c]1[c]n[c]n1[C][C];96.0659:[c]1[c]n[c]n1[C][C];97.0759:[C]([C])[C]n([c])[c][n];98.0786:[C]([C])[C]n([c])[c][n];107.0607:[C]([C])[C]n1[c][c]n[c]1;109.0401:[c]1[c]n[c]n1C([C])=O 124.063662876 CNP0053427 C6H8N2O 56.0494:[C3H3N+2H]+H+;80.049:[C5H7N-H]+;82.0289:[C4H4NO]+;83.0596:[C4H6N2]+H+;84.0441:[C4H6NO]+;95.0152:[C4H3N2O]+;95.0609:[C5H5N2+H]+H+;96.0659:[C5H5N2+2H]+H+;97.0759:[C5H7N2+H]+H+;98.0786:[C5H7N2+2H]+H+;107.0607:[C6H8N2-H]+;109.0401:[C5H5N2O]+ UHFFFAOYSA GDBUORNHWAZSNU 302.2648755076144 56.0494_87.8;80.049_66.2;82.0289_45.9;83.0596_72.9;84.0441_216.0;95.0152_51.3;95.0609_56.7;96.0659_52.7;97.0759_999.0;98.0786_131.0;107.0607_68.9;109.0401_109.4 12 13 296 296_CNP0053427 0.8674518852118004
0.573363744220889 InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2 1324.0;1629.0;1324.0;1224.0;1224.0;1224.0;1224.0;1324.0;360.0 2 56.0494:c([c])([c])[N];80.049:[c][c][c][c][c][N];82.0289:c([c])(c([c])[O])[N];83.0596:c([c])([c][c][N])[N];84.0441:c([c])(c([c])[O])[N];95.0609:[c][c]c([c][c][N])[N];96.0659:[c][c]c([c][c][N])[N];97.0759:[c][c]c([c][c][N])[N];107.0607:[c]1[c]c([c]c([c]1)[N])[N] 124.063662876 CNP0003471 C6H8N2O 56.0494:[C3H4N+H]+H+;80.049:[C5H4N+H]+H+;82.0289:[C4H5NO-H]+;83.0596:[C4H6N2]+H+;84.0441:[C4H5NO]+H+;95.0609:[C5H7N2]+;96.0659:[C5H7N2]+H+;97.0759:[C5H7N2+H]+H+;107.0607:[C6H6N2]+H+ UHFFFAOYSA XIWMTQIUUWJNRP 233.52299400057456 56.0494_87.8;80.049_66.2;82.0289_45.9;83.0596_72.9;84.0441_216.0;95.0609_56.7;96.0659_52.7;97.0759_999.0;107.0607_68.9 9 13 296 296_CNP0003471 0.7992707721039853
0.5428716650845815 InChI=1S/C6H8N2O/c1-5(8-9)6-3-2-4-7-6/h2-4,7,9H,1H3 1325.0;1061.0;1325.0;1646.0;1225.0;1672.0;1546.0;1646.0;222.0;348.0 2 56.0494:[c][c][c][n];80.049:[c]1[c][c]nc1[C];82.0289:C([C])([c][c])=N[O];83.0596:C([C])([c]n[c])=[N];84.0441:C([C])([c][c])=N[O];95.0152:c([c])([C]=N[O])n[c];95.0609:C([C])(c([c])n[c])=[N];96.0659:C([C])(c([c])n[c])=[N];107.0607:[c]1[c][c]nc1C([C])=[N];109.0401:[c]1[c][c]nc1[C]=N[O] 124.063662876 CNP0158738 C6H8N2O 56.0494:[C3H4N+H]+H+;80.049:[C5H4N+H]+H+;82.0289:[C4H5NO-H]+;83.0596:[C4H4N2+2H]+H+;84.0441:[C4H5NO]+H+;95.0152:[C4H4N2O-H]+;95.0609:[C5H5N2+H]+H+;96.0659:[C5H5N2+2H]+H+;107.0607:[C6H6N2]+H+;109.0401:[C5H5N2O]+ UHFFFAOYSA NIJWUHUBFCJIHK 221.10399875543789 56.0494_87.8;80.049_66.2;82.0289_45.9;83.0596_72.9;84.0441_216.0;95.0152_51.3;95.0609_56.7;96.0659_52.7;107.0607_68.9;109.0401_109.4 10 13 296 296_CNP0158738 0.7664170176706757
0.5125520731170151 InChI=1S/C6H8N2O/c1-5-2-8-6(4-9)3-7-5/h2-3,9H,4H2,1H3 1324.0;1574.0;1325.0;1325.0;1225.0;1673.0;1685.0;1785.0;360.0;348.0 2 56.0494:[c]([C])n[c];80.049:[c]([C])[c]n[c][c];82.0289:c([c])([C][O])n[c];83.0596:c([C])([c][n])n[c];84.0441:c([c])([C][O])n[c];95.0152:c([c]n[c])([C][O])[n];95.0609:[c]([C])n[c]c([C])[n];96.0659:[c]([C])n[c]c([C])[n];107.0607:c1([C])[c]nc([c]n1)[C];109.0401:[c]1[c]nc([c]n1)[C][O] 124.063662876 CNP0207768 C6H8N2O 56.0494:[C3H4N+H]+H+;80.049:[C5H5N]+H+;82.0289:[C4H5NO-H]+;83.0596:[C4H5N2+H]+H+;84.0441:[C4H5NO]+H+;95.0152:[C4H4N2O-H]+;95.0609:[C5H5N2+H]+H+;96.0659:[C5H5N2+2H]+H+;107.0607:[C6H6N2]+H+;109.0401:[C5H5N2O]+ UHFFFAOYSA QYANNJBVADZUDN 208.755255109704 56.0494_87.8;80.049_66.2;82.0289_45.9;83.0596_72.9;84.0441_216.0;95.0152_51.3;95.0609_56.7;96.0659_52.7;107.0607_68.9;109.0401_109.4 10 13 296 296_CNP0207768 0.7482756168215492
0.3619500481013259 InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3 1326.0;1686.0;1325.0;1325.0;1224.0;708.0;348.0 2 56.0494:c([C])([c])[n];80.049:c([C])([c])n[c][c];82.0289:[c]([c]n[c])O[C];83.0596:c([C])([c]n[c])[n];84.0441:[c]([C])n[c]O[C];95.0152:[c]1[c]n[c]c(n1)[O];109.0401:[c]1[c]n[c]c(n1)O[C] 124.063662876 CNP0002520 C6H8N2O 56.0494:[C3H4N+H]+H+;80.049:[C5H4N+H]+H+;82.0289:[C4H5NO-H]+;83.0596:[C4H5N2+H]+H+;84.0441:[C4H6NO]+;95.0152:[C4H2N2O]+H+;109.0401:[C5H5N2O]+ UHFFFAOYSA MYDVJLOKNIAHPH 147.41716713554666 56.0494_87.8;80.049_66.2;82.0289_45.9;83.0596_72.9;84.0441_216.0;95.0152_51.3;109.0401_109.4 7 13 296 296_CNP0002520 0.6810279354444987
0.3619365381756345 InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3 1324.0;1686.0;1325.0;1325.0;1225.0;708.0;348.0 2 56.0494:[c]([C])n[c];80.049:[c]([C])[c]n[c][c];82.0289:c([c])(n[c])O[C];83.0596:c([C])([c][n])n[c];84.0441:c([c])(n[c])O[C];95.0152:[c]1[c]nc([c]n1)[O];109.0401:[c]1[c]nc([c]n1)O[C] 124.063662876 CNP0002521 C6H8N2O 56.0494:[C3H4N+H]+H+;80.049:[C5H4N+H]+H+;82.0289:[C4H5NO-H]+;83.0596:[C4H5N2+H]+H+;84.0441:[C4H5NO]+H+;95.0152:[C4H2N2O]+H+;109.0401:[C5H5N2O]+ UHFFFAOYSA OHQNWZNVCSEVEQ 147.4116647327038 56.0494_87.8;80.049_66.2;82.0289_45.9;83.0596_72.9;84.0441_216.0;95.0152_51.3;109.0401_109.4 7 13 296 296_CNP0002521 0.6820183348622343
0.3619365381756345 InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3 1324.0;1686.0;1325.0;1325.0;1225.0;708.0;348.0 2 56.0494:[c]([C])n[c];80.049:[c]([c])n[c][c][C];82.0289:[c]([c])n[c]O[C];83.0596:[c]([c]n[c][C])[n];84.0441:[c]([c])n[c]O[C];95.0152:[c]1[c]n[c]c(n1)[O];109.0401:[c]1[c]n[c]c(n1)O[C] 124.063662876 CNP0352774 C6H8N2O 56.0494:[C3H4N+H]+H+;80.049:[C5H4N+H]+H+;82.0289:[C4H5NO-H]+;83.0596:[C4H5N2+H]+H+;84.0441:[C4H5NO]+H+;95.0152:[C4H2N2O]+H+;109.0401:[C5H5N2O]+ UHFFFAOYSA VKJIAEQRKBQLLA 147.4116647327038 56.0494_87.8;80.049_66.2;82.0289_45.9;83.0596_72.9;84.0441_216.0;95.0152_51.3;109.0401_109.4 7 13 296 296_CNP0352774 0.6818165231477857
1.0 InChI=1S/C5H5NO2/c1-3-2-4(7)6-5(3)8/h2H,1H3,(H,6,7,8) 796.0;696.0;1001.0;1213.0;1904.0;1278.0;1366.0;1761.0;360.0;460.0 2 39.0225:[C]([C])=[C];41.0379:[C]([C])=[C];54.0087:[C](=[C])[C]=O;68.0493:[C]([C])=[C][C]=[N];69.054:C([C])(=[C])[C][N];79.0226:C([C])(=[C][C])[C]=O;81.0005:[C](=[C][C][O])[C]=O;83.0504:C([C])(=[C][C][O])[C];94.0289:C1([C])=[C][C]=NC1=O;95.0324:C1([C])=[C][C]=NC1=O 111.0320284 CNP0134947 C5H5NO2 39.0225:[C3H4-H]+;41.0379:[C3H4]+H+;54.0087:[C3HO]+H+;68.0493:[C4H3N+2H]+H+;69.054:[C4H4N+2H]+H+;79.0226:[C5H2O]+H+;81.0005:[C4H2O2-H]+;83.0504:[C5H5O+H]+H+;94.0289:[C5H3NO]+H+;95.0324:[C5H3NO+H]+H+ UHFFFAOYSA ZLPORNPZJNRGCO 274.12280446583634 39.0225_15.2;41.0379_8.9;54.0087_14.7;68.0493_234.0;69.054_14.5;79.0226_13.4;81.0005_49.9;83.0504_9.7;94.0289_999.0;95.0324_39.4 10 16 169 169_CNP0134947 0.7553477770086268
0.965943740343718 InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7) 1396.0;1596.0;653.0;1377.0;1256.0;1903.0;970.0;1553.0;360.0;460.0 2 39.0225:[c][c][c];41.0379:[c][c][c];54.0087:[c][c]c=O;63.9971:c([c])([c][c])=O;68.0493:[c]([c])n[c][c];69.054:[c]([c][c])n[c];79.0226:[c][c]c([c][c])=O;83.0504:[c][c][c]c([c])[O];94.0289:[c]1[c]c([c][c]n1)=O;95.0324:[c]1[c]c([c][c]n1)=O 111.0320284 CNP0258387 C5H5NO2 39.0225:[C3H2]+H+;41.0379:[C3H2+2H]+H+;54.0087:[C3H2O]+;63.9971:[C4HO-H]+;68.0493:[C4H3N+2H]+H+;69.054:[C4H4N+2H]+H+;79.0226:[C5H2O]+H+;83.0504:[C5H4O+2H]+H+;94.0289:[C5H3NO]+H+;95.0324:[C5H3NO+H]+H+ UHFFFAOYSA ZCUUVWCJGRQCMZ 264.7872070592396 39.0225_15.2;41.0379_8.9;54.0087_14.7;63.9971_10.5;68.0493_234.0;69.054_14.5;79.0226_13.4;83.0504_9.7;94.0289_999.0;95.0324_39.4 10 16 169 169_CNP0258387 0.8911836586446448
0.848132097222706 InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) 1225.0;1325.0;1685.0;1685.0;1586.0;2169.0;360.0;460.0 2 39.0225:[c][c][c];41.0379:[c][c][c];54.0087:[c]([c])[C]=O;63.9971:[c]([c])[c][C]=O;79.0226:[c]([c][c])[c][C]=O;83.0504:[c]([c][c])[c][C][O];94.0289:[c]1[c][c]nc1[C]=O;95.0324:[c]1[c][c]nc1[C]=O 111.0320284 CNP0331002 C5H5NO2 39.0225:[C3H3]+;41.0379:[C3H3+H]+H+;54.0087:[C3O+H]+H+;63.9971:[C4HO-H]+;79.0226:[C5H2O]+H+;83.0504:[C5H4O+2H]+H+;94.0289:[C5H3NO]+H+;95.0324:[C5H3NO+H]+H+ UHFFFAOYSA WRHZVMBBRYBTKZ 232.49234904817956 39.0225_15.2;41.0379_8.9;54.0087_14.7;63.9971_10.5;79.0226_13.4;83.0504_9.7;94.0289_999.0;95.0324_39.4 8 16 169 169_CNP0331002 1.0
0.8422455714330878 InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8) 1673.0;1684.0;1685.0;1586.0;2169.0;360.0;460.0 2 39.0225:[c]([c])[c];54.0087:[c]([c])[C]=O;63.9971:c([c])([c])[C]=O;79.0226:[c][c]c([c])[C]=O;83.0504:[c][c]c([c])[C][O];94.0289:[c]1[c]c([c]n1)[C]=O;95.0324:[c]1[c]c([c]n1)[C]=O 111.0320284 CNP0207521 C5H5NO2 39.0225:[C3H+H]+H+;54.0087:[C3O+H]+H+;63.9971:[C4HO-H]+;79.0226:[C5H2O]+H+;83.0504:[C5H4O+2H]+H+;94.0289:[C5H3NO]+H+;95.0324:[C5H3NO+H]+H+ UHFFFAOYSA DOYOPBSXEIZLRE 230.8787180901689 39.0225_15.2;54.0087_14.7;63.9971_10.5;79.0226_13.4;83.0504_9.7;94.0289_999.0;95.0324_39.4 7 16 169 169_CNP0207521 0.7494510434071459
0.8337474585828688 InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8) 1225.0;1325.0;1324.0;1785.0;1586.0;360.0;460.0 2 39.0225:[c][c][c];41.0379:[c][c][c];54.0087:[c]([c])[c][O];63.9971:[c]([c])[c][c][O];79.0226:[c]([c][c])[c][c][O];94.0289:[c]1[c][c]nc([c]1)[O];95.0324:[c]1[c][c]nc([c]1)[O] 111.0320284 CNP0082051 C5H5NO2 39.0225:[C3H3]+;41.0379:[C3H3+H]+H+;54.0087:[C3H3O-H]+;63.9971:[C4H2O-2H]+;79.0226:[C5H3O]+;94.0289:[C5H3NO]+H+;95.0324:[C5H3NO+H]+H+ UHFFFAOYSA GGOZGYRTNQBSSA 228.5491915629997 39.0225_15.2;41.0379_8.9;54.0087_14.7;63.9971_10.5;79.0226_13.4;94.0289_999.0;95.0324_39.4 7 16 169 169_CNP0082051 0.8398204397014749
0.8278409103717099 InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8) 1684.0;1324.0;1785.0;1586.0;360.0;460.0 2 39.0225:[c][c][c];54.0087:[c][c][c][O];63.9971:[c]([c][c])[c][O];79.0226:[c]([c][c][c])[c][O];94.0289:[c]1[c][c][c]nc1[O];95.0324:[c]1[c][c][c]nc1[O] 111.0320284 CNP0381187 C5H5NO2 39.0225:[C3H+H]+H+;54.0087:[C3H3O-H]+;63.9971:[C4H2O-2H]+;79.0226:[C5H3O]+;94.0289:[C5H3NO]+H+;95.0324:[C5H3NO+H]+H+ UHFFFAOYSA CHGPEDOMXOLANF 226.93007200264415 39.0225_15.2;54.0087_14.7;63.9971_10.5;79.0226_13.4;94.0289_999.0;95.0324_39.4 6 16 169 169_CNP0381187 0.8225085752114437
0.7424529702031204 InChI=1S/C5H5NO2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7) 1355.0;1455.0;1455.0;1760.0;2198.0;2298.0;1729.0;1048.0;1529.0;843.0;743.0 2 39.0225:[c][c][c];41.0379:[c][c][c];54.0087:[c][c][c]o;63.9971:[c]([c])[c][C]=O;68.0493:[c]([c])[c][C][N];69.054:[c]([c])[c][C][N];78.9846:c([c])([C]=O)o[c];79.0226:[c]1[c][c]oc1[C];81.0005:c([c])([C]=O)o[c];94.0289:[c]1[c][c]oc1[C][N];95.0324:[c]1[c][c]oc1[C][N] 111.0320284 CNP0268469 C5H5NO2 39.0225:[C3H3]+;41.0379:[C3H3+H]+H+;54.0087:[C3H3O-H]+;63.9971:[C4HO-H]+;68.0493:[C4H4N+H]+H+;69.054:[C4H4N+2H]+H+;78.9846:[C4HO2-2H]+;79.0226:[C5H3O]+;81.0005:[C4HO2]+;94.0289:[C5H5NO-H]+;95.0324:[C5H5NO]+ UHFFFAOYSA TVFIYRKPCACCNL 203.52329037606935 39.0225_15.2;41.0379_8.9;54.0087_14.7;63.9971_10.5;68.0493_234.0;69.054_14.5;78.9846_19.5;79.0226_13.4;81.0005_49.9;94.0289_999.0;95.0324_39.4 11 16 169 169_CNP0268469 0.6710460723559707
0.7129764125216607 InChI=1S/C5H5NO2/c1-4(7)5-6-2-3-8-5/h2-3H,1H3 2099.0;2199.0;1456.0;2198.0;2298.0;2169.0;1674.0;2069.0;843.0;743.0 2 39.0225:[C]([C])[c];41.0379:[C]([C])[c];54.0087:C([C])([c])=O;68.0493:[C]([C])[c]n[c];69.054:[C]([C])[c]n[c];79.0226:[c]([c])o[c][C][C];81.0005:[c]([c])o[c][C]=O;83.0504:[c]([c])o[c][C][C];94.0289:[c]1[c]nc([C][C])o1;95.0324:[c]1[c]nc([C][C])o1 111.0320284 CNP0002710 C5H5NO2 39.0225:[C3H3]+;41.0379:[C3H3+H]+H+;54.0087:[C3H3O-H]+;68.0493:[C4H4N+H]+H+;69.054:[C4H4N+2H]+H+;79.0226:[C5H5O-2H]+;81.0005:[C4H2O2-H]+;83.0504:[C5H5O+H]+H+;94.0289:[C5H5NO-H]+;95.0324:[C5H5NO]+ UHFFFAOYSA QCDUAXSWPGEYBB 195.44309371842863 39.0225_15.2;41.0379_8.9;54.0087_14.7;68.0493_234.0;69.054_14.5;79.0226_13.4;81.0005_49.9;83.0504_9.7;94.0289_999.0;95.0324_39.4 10 16 169 169_CNP0002710 0.6375716289598007
0.6570399235440348 InChI=1S/C5H5NO2/c1-8-5(7)3-2-4-6/h2-3H,1H3 1238.0;1438.0;708.0;1350.0;1833.0;1350.0;1733.0;843.0;743.0 2 39.0225:[C]=[C][C];41.0379:[C]=[C][C];54.0087:[C](=[C])[C]=O;63.9971:[C](=[C][C])[C]=O;79.0226:[C](=[C][C])[C]O[C];81.0005:[C](=[C][C])C(=O)[O];83.0504:[C](=[C][C])[C]O[C];94.0289:[C](=[C]C#N)[C]O[C];95.0324:[C](=[C]C#N)[C]O[C] 111.0320284 CNP0257494 C5H5NO2 39.0225:[C3H2]+H+;41.0379:[C3H2+2H]+H+;54.0087:[C3HO]+H+;63.9971:[C4HO-H]+;79.0226:[C5H5O-2H]+;81.0005:[C4H2O2-H]+;83.0504:[C5H5O+H]+H+;94.0289:[C5H5NO-H]+;95.0324:[C5H5NO]+ UHFFFAOYSA AJXIQWIGXITQSV 180.1096264879095 39.0225_15.2;41.0379_8.9;54.0087_14.7;63.9971_10.5;79.0226_13.4;81.0005_49.9;83.0504_9.7;94.0289_999.0;95.0324_39.4 9 16 169 169_CNP0257494 0.6105286594062553
1.0 InChI=1S/C4H4N2O2/c5-3(7)1-2-4(6)8/h(H2,5,7)(H2,6,8) 448.0;360.0;713.0;613.0 2 70.0286:C(#[C])C(=[N])[O];95.0238:C(#C[C]=[N])C(=[N])[O];96.0084:C(#C[C][O])C(=[N])[O];97.0112:C(#C[C][O])C(=[N])[O] 112.027277368 CNP0111468 C4H4N2O2 70.0286:[C3H2NO+H]+H+;95.0238:[C4H2N2O]+H+;96.0084:[C4H3NO2-H]+;97.0112:[C4H3NO2]+ UHFFFAOYSA JBTGHKUTYAMZEZ 282.8594421847865 70.0286_326.9;95.0238_154.4;96.0084_999.0;97.0112_62.7 4 4 49 49_CNP0111468 1.0
0.795681671563531 InChI=1S/C4H4N2O2/c7-4(8)3-1-2-5-6-3/h1-2H,(H,5,6)(H,7,8) 1864.0;360.0;1122.0;1022.0 2 70.0286:c([c])([C][O])[n];95.0238:[c]1[c]c([C]=O)nn1;96.0084:[c][c]c(C([O])=O)[n];97.0112:[c][c]c(C([O])=O)[n] 112.027277368 CNP0261181 C4H4N2O2 70.0286:[C3H2NO+H]+H+;95.0238:[C4H2N2O]+H+;96.0084:[C4H3NO2-H]+;97.0112:[C4H3NO2]+ UHFFFAOYSA KOPFEFZSAMLEHK 225.06607377511884 70.0286_326.9;95.0238_154.4;96.0084_999.0;97.0112_62.7 4 4 49 49_CNP0261181 0.9070441464255377
0.4864177668656509 InChI=1S/C4H4N2O2/c7-4-2-1-3(5-4)6-8/h1-2,8H,(H,5,6,7) 961.0;222.0;1018.0 2 70.0286:[C]=[C][C][N][O];95.0238:[C]1=[C]C(=NC1=O)[N];97.0112:[C](=[C][C][N][O])[C]=O 112.027277368 CNP0272476 C4H4N2O2 70.0286:[C3H4NO]+;95.0238:[C4H2N2O]+H+;97.0112:[C4H4NO2-H]+ UHFFFAOYSA VFRNBGVOONQEAA 137.58785820438754 70.0286_326.9;95.0238_154.4;97.0112_62.7 3 4 49 49_CNP0272476 0.7592529663979533
0.4311045569076841 InChI=1S/C4H4N2O2/c1-3-2-4(5-7)6-8-3/h2H,1H3 853.0;707.0;348.0 2 70.0286:[c]1[c][c]no1;95.0238:c1([C])[c]c([N])no1;97.0112:[c]1[c]c(N=O)no1 112.027277368 CNP0071254 C4H4N2O2 70.0286:[C3HNO+2H]+H+;95.0238:[C4H4N2O-H]+;97.0112:[C3HN2O2]+ UHFFFAOYSA CLAWAIVJQMYYJE 121.94199449022706 70.0286_326.9;95.0238_154.4;97.0112_62.7 3 4 49 49_CNP0071254 0.7249637077555113
0.4066119735818152 InChI=1S/C4H4N2O2/c7-4-3-6(8)2-1-5-4/h1-3H,(H,5,7) 1225.0;360.0;1326.0 2 70.0286:c([c])(n[c])[O];95.0238:[c]1[c]n[c][c]n1=O;97.0112:[c]([c])n([c][c][O])=O 112.027277368 CNP0141087 C4H4N2O2 70.0286:[C3H3NO]+H+;95.0238:[C4H2N2O]+H+;97.0112:[C4H4NO2-H]+ UHFFFAOYSA PJILVKTWPIWODW 115.0140360330074 70.0286_326.9;95.0238_154.4;97.0112_62.7 3 4 49 49_CNP0141087 0.7406436761458486
1.0 InChI=1S/C8H14N2O2/c9-7(11)6-10-5-3-1-2-4-8(10)12/h1-6H2,(H2,9,11) 765.0;753.0;1353.0;753.0;1058.0;653.0;710.0;1366.0;1001.0;405.0;405.0;653.0;653.0;348.0;348.0;653.0;653.0 2 42.034:[C]([C])=[N];69.0694:[C]([C][C][C])[C];83.0852:[C]([C][C][C])[C][C];85.0401:C([C][N][C])(=[N])[O];86.0967:[C]([C][C][C][N])[C];87.0561:C([C][N][C])(=[N])[O];97.0642:[C]([C][C][C])[C][C]=O;98.0248:[C]([C][N]C([C])=O)[O];98.0963:[C]([C][C][C][N][C])[C];111.0565:[C]1[C][C][C][N]C([C]1)=O;114.0915:[C]1[C][C][C][N]C([C]1)=O;115.0517:C([C][N]C([C])=O)(=[N])[O];115.0955:[C]([C])[C][N][C]C(=[N])[O];126.0914:[C]1[C][C][C]N([C])C([C]1)=O;127.0939:[C]1[C][C][C]N([C])C([C]1)=O;129.1014:[C][C][C][C][N][C]C(=[N])[O];143.117:[C]([C][C][C][N][C]C(=[N])[O])[C] 170.105527688 CNP0389880 C8H14N2O2 42.034:[C2H2N+H]+H+;69.0694:[C5H10-H]+;83.0852:[C6H10]+H+;85.0401:[C3H6N2O-H]+;86.0967:[C5H10N+H]+H+;87.0561:[C3H6N2O]+H+;97.0642:[C6H10O-H]+;98.0248:[C4H5NO2-H]+;98.0963:[C6H12N]+;111.0565:[C6H10NO-H]+;114.0915:[C6H10NO+H]+H+;115.0517:[C4H6N2O2]+H+;115.0955:[C5H10N2O]+H+;126.0914:[C7H12NO]+;127.0939:[C7H12NO]+H+;129.1014:[C6H12N2O]+H+;143.117:[C7H14N2O]+H+ UHFFFAOYSA GINVVVBYRCSQIJ 522.6950607021449 42.034_63.5;69.0694_202.5;83.0852_54.0;85.0401_95.9;86.0967_999.0;87.0561_162.0;97.0642_310.5;98.0248_47.3;98.0963_391.5;111.0565_44.6;114.0915_634.5;115.0517_90.5;115.0955_126.9;126.0914_378.0;127.0939_93.2;129.1014_70.2;143.117_148.5 17 23 59 59_CNP0389880 0.4281197491311752
0.7922844121251432 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) 1170.0;1466.0;753.0;1478.0;1213.0;1061.0;1466.0;1366.0;1170.0;808.0;610.0;448.0;710.0;753.0;653.0;1018.0;1061.0 2 42.034:[C]([C])=[N];54.0101:[C]([C])[C][O];69.0694:[C]([C])([C])[C][C];83.0852:[C]([C])([C])[C][C][C];85.0401:[C]([C]N=[C][O])=[N];86.0967:[C]([C])([C])[C][C][N];87.0561:[C]([C])(C(=[N])[O])[N];98.0248:C([C])(=N[C][C][O])[O];98.0963:[C]([C])([C])[C][C][C]=[N];111.0565:[C]1([C])C(=N[C][C]=N1)[O];114.0915:[C]([C])([C])[C][C]C(=[N])[O];115.0517:C=1([C]N=C([C]N1)[O])[O];115.0955:[C]([C])([C])[C][C]C(=[N])[O];126.0914:[C]([C])([C])[C][C]C(=N[C])[O];127.0939:[C]([C])([C])[C][C]C(=N[C])[O];129.1014:[C]([C])([C])[C][C](C(=[N])[O])[N];143.117:[C]([C])([C])[C][C](C(=N[C])[O])[N] 170.105527688 CNP0337539 C8H14N2O2 42.034:[C2HN+2H]+H+;54.0101:[C3H4O-2H]+;69.0694:[C5H10-H]+;83.0852:[C6H8+2H]+H+;85.0401:[C3H2N2O+2H]+H+;86.0967:[C5H10N+H]+H+;87.0561:[C3H4N2O+2H]+H+;98.0248:[C4H5NO2-H]+;98.0963:[C6H9N+2H]+H+;111.0565:[C5H5N2O+H]+H+;114.0915:[C6H11NO]+H+;115.0517:[C4H5N2O2+H]+H+;115.0955:[C6H11NO+H]+H+;126.0914:[C7H13NO-H]+;127.0939:[C7H13NO]+;129.1014:[C6H11N2O+H]+H+;143.117:[C7H13N2O+H]+H+ UHFFFAOYSA VQFHWKRNHGHZTK 414.1231488891149 42.034_63.5;54.0101_52.7;69.0694_202.5;83.0852_54.0;85.0401_95.9;86.0967_999.0;87.0561_162.0;98.0248_47.3;98.0963_391.5;111.0565_44.6;114.0915_634.5;115.0517_90.5;115.0955_126.9;126.0914_378.0;127.0939_93.2;129.1014_70.2;143.117_148.5 17 23 59 59_CNP0337539 1.0
0.5601247629087683 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) 961.0;1018.0;753.0;1478.0;653.0;1509.0;918.0;1061.0;1018.0;808.0;1101.0;653.0 2 42.034:[C]([C])[N];69.0694:[C]([C])([C])[C][C];85.0401:[C]([C])(C(=[N])[O])[N];87.0561:[C]([C])(C(=[N])[O])[N];111.0565:[C]1([C])[C]=N[C]C(=N1)[O];114.0915:[C]([C])[C]C(=N[C][C])[O];115.0517:[C]([C])(C(=[N])[O])N=[C][O];115.0955:[C]([C])([C])[C](C(=[N])[O])[N];126.0914:[C]([C])([C])[C]C(=N[C][C])[O];127.0939:[C]([C])([C])[C]C(=N[C][C])[O];129.1014:[C]([C])[C](C(=N[C][C])[O])[N];143.117:[C]([C])([C])[C](C(=N[C][C])[O])[N] 170.105527688 CNP0328642 C8H14N2O2 42.034:[C2H4N]+;69.0694:[C5H6+2H]+H+;85.0401:[C3H5N2O]+;87.0561:[C3H5N2O+H]+H+;111.0565:[C5H5N2O+H]+H+;114.0915:[C6H10NO+H]+H+;115.0517:[C4H6N2O2]+H+;115.0955:[C5H9N2O+H]+H+;126.0914:[C7H13NO-H]+;127.0939:[C7H13NO]+;129.1014:[C6H10N2O+2H]+H+;143.117:[C7H13N2O+H]+H+ UHFFFAOYSA ORLDMMKUTCCBSM 292.7744469493732 42.034_63.5;69.0694_202.5;85.0401_95.9;87.0561_162.0;111.0565_44.6;114.0915_634.5;115.0517_90.5;115.0955_126.9;126.0914_378.0;127.0939_93.2;129.1014_70.2;143.117_148.5 12 23 59 59_CNP0328642 0.8440761364227175
1.0 InChI=1S/C6H7NO2/c1-5-2-3-6(9-5)4-7-8/h2-4,8H,1H3 322.0;1968.0;1355.0;1455.0;696.0;1455.0;796.0;348.0;448.0;1546.0;222.0 2 51.0235:[c]([c])[c][C];53.0384:[c][c][c][C];55.0186:c([C])([c])o;67.02:[c]1[c][c]o[c]1;68.0138:[c]([c])[C]=N[O];68.0257:[c]1[c][c]o[c]1;81.034:[c]1[c]c([C])o[c]1;83.0596:[c]1[c]c([C])o[c]1;96.0441:[c]([C])oc([c])[C]=[N];108.0448:[c]1[c]c([C])oc1[C]=[N];109.0478:[c]1[c]c([C])oc1[C]=[N] 125.047678464 CNP0143047 C6H7NO2 51.0235:[C4H3]+;53.0384:[C4H5]+;55.0186:[C3H4O-H]+;67.02:[C4H2O]+H+;68.0138:[C3H3NO-H]+;68.0257:[C4H2O+H]+H+;81.034:[C5H5O]+;83.0596:[C5H5O+H]+H+;96.0441:[C5H4NO+H]+H+;108.0448:[C6H5NO]+H+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA VJBRLHBYLMMWER 313.62005068414453 51.0235_8.0;53.0384_8.0;55.0186_2.4;67.02_2.3;68.0138_12.0;68.0257_2.4;81.034_13.3;83.0596_2.3;96.0441_4.3;108.0448_999.0;109.0478_66.6 11 18 61 61_CNP0143047 0.9380276248730547
0.8856439764364895 InChI=1S/C6H7NO2/c1-4-2-3-7-5(4)6(8)9/h2-3,7H,1H3,(H,8,9) 1573.0;1225.0;1585.0;1584.0;1685.0;348.0;1685.0;2068.0;1574.0;1191.0;360.0;1326.0;460.0 2 51.0235:c([C])([c])[c];53.0384:[c][c][c][C];67.02:[c]([C])[c][C]=O;68.0138:[C]([c]n[c])=O;68.0257:[c]([C])[c][C]=O;80.0497:[c]1[c]c([C])[c]n1;81.034:c([C])([c])[c][C]=O;83.0596:c([C])([c])[c][C][O];95.0151:[c][c][c][c]C(=O)[O];96.0441:[c]1[c][c]c([C][O])n1;108.0448:[c]1[c]c([C])c([C]=O)n1;109.028:[c][c]c([C])[c]C(=O)[O];109.0478:[c]1[c]c([C])c([C]=O)n1 125.047678464 CNP0198389 C6H7NO2 51.0235:[C4H3]+;53.0384:[C4H5]+;67.02:[C4H2O]+H+;68.0138:[C3HNO]+H+;68.0257:[C4H2O+H]+H+;80.0497:[C5H5N]+H+;81.034:[C5H3O+H]+H+;83.0596:[C5H5O+H]+H+;95.0151:[C5H3O2]+;96.0441:[C5H4NO+H]+H+;108.0448:[C6H5NO]+H+;109.028:[C6H6O2-H]+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA YIVHOQIKHMTVRG 277.7557087781192 51.0235_8.0;53.0384_8.0;67.02_2.3;68.0138_12.0;68.0257_2.4;80.0497_62.6;81.034_13.3;83.0596_2.3;95.0151_4.7;96.0441_4.3;108.0448_999.0;109.028_1.9;109.0478_66.6 13 18 61 61_CNP0198389 0.8947652023140962
0.8808045731862779 InChI=1S/C6H7NO2/c1-4-2-5(6(8)9)7-3-4/h2-3,7H,1H3,(H,8,9) 1326.0;460.0;1573.0;1225.0;1785.0;1584.0;348.0;1685.0;2068.0;1574.0;1191.0;360.0 2 51.0235:[c]([C])[c][c];53.0384:c([C])([c])[c];55.0186:[c]([c])[C]=O;68.0138:[C]([c]n[c])=O;80.0497:c1([C])[c][c]n[c]1;81.034:[c]([C])[c][c][C]=O;83.0596:[c]([C])[c][c][C][O];95.0151:[c]([c][c]C([O])=O)[c];96.0441:[c]1[c]c([C][O])n[c]1;108.0448:c1([C])[c]c([C]=O)n[c]1;109.028:c([C])([c][c]C([O])=O)[c];109.0478:c1([C])[c]c([C]=O)n[c]1 125.047678464 CNP0109431 C6H7NO2 51.0235:[C4H3]+;53.0384:[C4H5]+;55.0186:[C3O+2H]+H+;68.0138:[C3HNO]+H+;80.0497:[C5H5N]+H+;81.034:[C5H3O+H]+H+;83.0596:[C5H5O+H]+H+;95.0151:[C5H3O2]+;96.0441:[C5H4NO+H]+H+;108.0448:[C6H5NO]+H+;109.028:[C6H6O2-H]+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA YXYAHRAFINYJPL 276.2379748855068 51.0235_8.0;53.0384_8.0;55.0186_2.4;68.0138_12.0;80.0497_62.6;81.034_13.3;83.0596_2.3;95.0151_4.7;96.0441_4.3;108.0448_999.0;109.028_1.9;109.0478_66.6 12 18 61 61_CNP0109431 0.8919409060385975
0.8795085590246966 InChI=1S/C6H7NO2/c8-6(9)5-2-1-3-7-4-5/h1-2,4-5H,3H2,(H,8,9) 460.0;1101.0;1001.0;1420.0;1056.0;1013.0;1156.0;348.0;1013.0;1213.0;1213.0;360.0 2 51.0235:[C](=[C][C])[C];53.0384:[C](=[C][C])[C];55.0186:[C]([C])[C]=O;67.02:[C](=[C])[C][C]=O;68.0138:[C]([C]=[N])[C]=O;68.0257:[C](=[C])[C][C]=O;80.0497:[C]1=[C][C]N=[C][C]1;81.034:[C](=[C][C])[C][C]=O;83.0596:[C](=[C][C])[C][C]=O;96.0441:[C](=[C])[C]([C]=[N])[C]=O;108.0448:[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 51.0235:[C4H4-H]+;53.0384:[C4H4]+H+;55.0186:[C3HO+H]+H+;67.02:[C4H2O]+H+;68.0138:[C3HNO]+H+;68.0257:[C4H2O+H]+H+;80.0497:[C5H5N]+H+;81.034:[C5H4O]+H+;83.0596:[C5H4O+2H]+H+;96.0441:[C5H3NO+2H]+H+;108.0448:[C6H5NO]+H+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA PPOLBRYFPXVWHY 275.8315188584643 51.0235_8.0;53.0384_8.0;55.0186_2.4;67.02_2.3;68.0138_12.0;68.0257_2.4;80.0497_62.6;81.034_13.3;83.0596_2.3;96.0441_4.3;108.0448_999.0;109.0478_66.6 12 18 61 61_CNP0025301 0.8849995598839155
0.866056831478768 InChI=1S/C6H7NO2/c1-4-6(9)5(8)2-3-7-4/h2-3,9H,1H3,(H,7,8) 710.0;460.0;653.0;1013.0;753.0;1113.0;1056.0;1377.0;1760.0;958.0;796.0;360.0 2 55.0186:[c][c]c=O;67.02:[c]([C])[c]c=O;68.0138:[c]([c]c=O)[n];68.0257:[c]([C])[c]c=O;80.0497:[c]([c])nc([C])[c];81.034:[c]([C])[c]c([c])=O;83.0596:[c]([C])c([c][c])[O];95.0151:[c][c]c(c([c])[O])=O;96.0441:[c]([c])nc([C])[c][O];108.0448:[c]1[c]c([c]c([C])n1)=O;109.028:[c][c]c(c([c][C])[O])=O;109.0478:[c]1[c]c([c]c([C])n1)=O 125.047678464 CNP0416033 C6H7NO2 55.0186:[C3H2O]+H+;67.02:[C4H2O]+H+;68.0138:[C3H3NO-H]+;68.0257:[C4H2O+H]+H+;80.0497:[C5H5N]+H+;81.034:[C5H3O+H]+H+;83.0596:[C5H5O+H]+H+;95.0151:[C5H3O2]+;96.0441:[C5H7NO-H]+;108.0448:[C6H5NO]+H+;109.028:[C6H6O2-H]+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA UVOPIJQQMRLUAD 271.61278738372084 55.0186_2.4;67.02_2.3;68.0138_12.0;68.0257_2.4;80.0497_62.6;81.034_13.3;83.0596_2.3;95.0151_4.7;96.0441_4.3;108.0448_999.0;109.028_1.9;109.0478_66.6 12 18 61 61_CNP0416033 0.8896979992943952
0.8659014781692129 InChI=1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2 1585.0;1685.0;1225.0;1225.0;1325.0;1225.0;808.0;1574.0;1674.0;348.0;360.0;1326.0;460.0 2 51.0235:[c]([c])[c][C];53.0384:[c]([c])[c][C];55.0186:[c]([c])[C]=O;67.02:[c][c][c][C]=O;68.0138:c([c])([C]=O)[n];68.0257:[c][c][c][C]=O;80.0497:[c]1[c][c]nc1[C];81.034:[c]([c][c])[c][C][O];83.0596:[c]([c][c])[c][C][O];96.0441:[c]1[c][c]nc1[C][O];108.0448:[c]1[c]c([C]=O)nc1[C];109.028:[c]([c][c][C]=O)[c][C][O];109.0478:[c]1[c]c([C]=O)nc1[C] 125.047678464 CNP0146563 C6H7NO2 51.0235:[C4H3]+;53.0384:[C4H3+H]+H+;55.0186:[C3H2O]+H+;67.02:[C4H3O]+;68.0138:[C3H3NO-H]+;68.0257:[C4H3O]+H+;80.0497:[C5H4N+H]+H+;81.034:[C5H5O]+;83.0596:[C5H5O+H]+H+;96.0441:[C5H6NO]+;108.0448:[C6H5NO]+H+;109.028:[C6H6O2-H]+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA SRPREECLSOIPNK 271.5640654709042 51.0235_8.0;53.0384_8.0;55.0186_2.4;67.02_2.3;68.0138_12.0;68.0257_2.4;80.0497_62.6;81.034_13.3;83.0596_2.3;96.0441_4.3;108.0448_999.0;109.028_1.9;109.0478_66.6 13 18 61 61_CNP0146563 0.8834253229292971
0.8631354403302656 InChI=1S/C6H7NO2/c8-5-7-4-6-2-1-3-9-6/h1-3,5H,4H2,(H,7,8) 460.0;1760.0;1660.0;1355.0;348.0;1715.0;348.0;1815.0;305.0;405.0;713.0;360.0 2 51.0235:[c]([c])[c][C];53.0384:[c]([c])[c][C];55.0186:[c][c][c]o;67.02:[c]1[c][c]o[c]1;68.0138:[c]([C]N=[C])o;68.0257:[c]1[c][c]o[c]1;80.0497:[c]([c])[c][C]N=[C];81.034:[c]1[c][c]oc1[C];83.0596:[c]1[c][c]oc1[C];96.0441:[c]1[c][c]oc1[C][N];108.0448:[c]1[c][c]oc1[C]N=[C];109.0478:[c]1[c][c]oc1[C]N=[C] 125.047678464 CNP0029329 C6H7NO2 51.0235:[C4H4-H]+;53.0384:[C4H4]+H+;55.0186:[C3H3O]+;67.02:[C4H3O]+;68.0138:[C3H2NO]+;68.0257:[C4H3O]+H+;80.0497:[C5H4N+H]+H+;81.034:[C5H5O]+;83.0596:[C5H5O+H]+H+;96.0441:[C5H4NO+H]+H+;108.0448:[C6H5NO]+H+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA RAZUCHVCRRKTKX 270.6965805436593 51.0235_8.0;53.0384_8.0;55.0186_2.4;67.02_2.3;68.0138_12.0;68.0257_2.4;80.0497_62.6;81.034_13.3;83.0596_2.3;96.0441_4.3;108.0448_999.0;109.0478_66.6 12 18 61 61_CNP0029329 0.8761529770268777
0.8456875028311469 InChI=1S/C6H7NO2/c1-4-3-7-6(9)2-5(4)8/h2-3H,1H3,(H2,7,8,9) 1584.0;1684.0;1324.0;1573.0;1324.0;1324.0;1684.0;1325.0;1225.0;1674.0;1224.0;360.0;460.0 2 51.0235:[c]([C])[c][c];53.0384:[c]([C])[c][c];55.0186:[c]([C])[c][O];67.02:[c]([c])c([c])[O];68.0138:c([c])(n[c])[O];68.0257:[c]([C])c([c])[O];80.0497:[c]([C])[c]n[c][c];81.034:c([C])([c])c([c])[O];83.0596:c([C])([c])c([c])[O];95.0151:[c]([c])c([c][c][O])[O];96.0441:[c]([C])[c]nc([c])[O];108.0448:c1([C])[c]nc([c][c]1)[O];109.0478:c1([C])[c]nc([c][c]1)[O] 125.047678464 CNP0017901 C6H7NO2 51.0235:[C4H3]+;53.0384:[C4H3+H]+H+;55.0186:[C3H4O-H]+;67.02:[C4H3O]+;68.0138:[C3H3NO-H]+;68.0257:[C4H5O-H]+;80.0497:[C5H4N+H]+H+;81.034:[C5H6O-H]+;83.0596:[C5H6O]+H+;95.0151:[C5H4O2-H]+;96.0441:[C5H6NO]+;108.0448:[C6H5NO]+H+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA DOTGZUGIZALMLZ 265.2245575008519 51.0235_8.0;53.0384_8.0;55.0186_2.4;67.02_2.3;68.0138_12.0;68.0257_2.4;80.0497_62.6;81.034_13.3;83.0596_2.3;95.0151_4.7;96.0441_4.3;108.0448_999.0;109.0478_66.6 13 18 61 61_CNP0017901 0.9139440127439616
0.8455071566691976 InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2 305.0;460.0;1584.0;1784.0;1224.0;1324.0;1224.0;1684.0;1629.0;1529.0;1224.0;360.0 2 51.0235:[c][c][c][c];53.0384:[c][c][c][c];55.0186:c([c])([c])[O];67.02:[c][c]c([c])[O];68.0257:[c][c]c([c])[O];80.0497:[c]([c])[c]c([c])[N];81.034:[c]([c])c([c][c])[O];95.0151:[c]([c][c]c([c])[O])[O];96.0441:[c]([c])c(c([c])[N])[O];108.0448:[c]1[c][c][c]c(c1[O])[N];109.028:[c]1[c]c([c][c]c1[O])[O];109.0478:[c]1[c][c][c]c(c1[O])[N] 125.047678464 CNP0176630 C6H7NO2 51.0235:[C4H2]+H+;53.0384:[C4H2+2H]+H+;55.0186:[C3H3O]+;67.02:[C4H4O-H]+;68.0257:[C4H4O]+;80.0497:[C5H4N+H]+H+;81.034:[C5H3O+H]+H+;95.0151:[C5H3O2]+;96.0441:[C5H6NO]+;108.0448:[C6H5NO]+H+;109.028:[C6H4O2]+H+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA SBXKRBZKPQBLOD 265.1679973284007 51.0235_8.0;53.0384_8.0;55.0186_2.4;67.02_2.3;68.0257_2.4;80.0497_62.6;81.034_13.3;95.0151_4.7;96.0441_4.3;108.0448_999.0;109.028_1.9;109.0478_66.6 12 18 61 61_CNP0176630 0.8672997608315872
0.8453924668719023 InChI=1S/C6H7NO2/c1-4-2-5(8)7-6(9)3-4/h2-3H,1H3,(H2,7,8,9) 1585.0;1224.0;1573.0;1573.0;1573.0;1325.0;1685.0;1325.0;1225.0;1674.0;1225.0;360.0;460.0 2 51.0235:[c]([C])[c][c];53.0384:c([C])([c])[c];55.0186:[c][c][c][O];67.02:[c]([c])[c][c][O];68.0138:[c][c]c([n])[O];68.0257:[c]([C])[c][c][O];80.0497:c([C])([c])[c][c][n];81.034:c([C])([c])[c][c][O];83.0596:c([C])([c])[c][c][O];95.0151:[c]([c][c][O])[c][c][O];96.0441:c([C])([c])[c]c([n])[O];108.0448:c1([C])[c][c]nc([c]1)[O];109.0478:c1([C])[c][c]nc([c]1)[O] 125.047678464 CNP0028519 C6H7NO2 51.0235:[C4H3]+;53.0384:[C4H5]+;55.0186:[C3H2O]+H+;67.02:[C4H3O]+;68.0138:[C3H2NO]+;68.0257:[C4H5O-H]+;80.0497:[C5H4N+H]+H+;81.034:[C5H6O-H]+;83.0596:[C5H6O]+H+;95.0151:[C5H4O2-H]+;96.0441:[C5H6NO]+;108.0448:[C6H5NO]+H+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA JJHVYGVVMBYCMQ 265.13202830836 51.0235_8.0;53.0384_8.0;55.0186_2.4;67.02_2.3;68.0138_12.0;68.0257_2.4;80.0497_62.6;81.034_13.3;83.0596_2.3;95.0151_4.7;96.0441_4.3;108.0448_999.0;109.0478_66.6 13 18 61 61_CNP0028519 0.8961773361774097
0.8339429708589899 InChI=1S/C6H7NO2/c8-4-5-1-2-6(9)3-7-5/h1-3,8-9H,4H2 460.0;1585.0;1685.0;1224.0;1325.0;1325.0;1225.0;1684.0;1574.0;1774.0;1224.0;360.0 2 51.0235:[c]([c])[c][c];53.0384:[c][c][c][C];55.0186:[c]([c])[c][O];67.02:[c]([c])c([c])[O];68.0138:c([c])([c][n])[O];68.0257:[c]([c])c([c])[O];80.0497:[c][c]c([C])n[c];81.034:[c]([c][c])c([c])[O];83.0596:[c]([c][c])c([c])[O];96.0441:[c][c]c([C][O])n[c];108.0448:[c]1[c]c([C])n[c]c1[O];109.0478:[c]1[c]c([C])n[c]c1[O] 125.047678464 CNP0288074 C6H7NO2 51.0235:[C4H2]+H+;53.0384:[C4H3+H]+H+;55.0186:[C3H3O]+;67.02:[C4H4O-H]+;68.0138:[C3H3NO-H]+;68.0257:[C4H4O]+;80.0497:[C5H4N+H]+H+;81.034:[C5H4O]+H+;83.0596:[C5H4O+2H]+H+;96.0441:[C5H6NO]+;108.0448:[C6H5NO]+H+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA NESFDGDRYVANBC 261.5412367884825 51.0235_8.0;53.0384_8.0;55.0186_2.4;67.02_2.3;68.0138_12.0;68.0257_2.4;80.0497_62.6;81.034_13.3;83.0596_2.3;96.0441_4.3;108.0448_999.0;109.0478_66.6 12 18 61 61_CNP0288074 0.8745981276228836
0.8106804834411143 InChI=1S/C6H7NO2/c1-9-6-5(8)3-2-4-7-6/h2-4,8H,1H3 460.0;1585.0;1785.0;1224.0;1325.0;1584.0;1225.0;1585.0;1785.0;1686.0;920.0;360.0 2 51.0235:[c]([c][c])[c];53.0384:[c]([c][c])[c];55.0186:[c]([c])[c][O];67.02:[c]([c][c])[c][O];68.0138:[c]([c])n[c][O];68.0257:[c]([c][c])[c][O];81.034:[c]([c])[c][c]O[C];83.0596:[c]([c])[c][c]O[C];95.0151:[c]([c][c])c([c][O])[O];96.0441:[c]1[c][c]nc([c]1)[O];108.0448:[c]1[c][c]nc([c]1)O[C];109.0478:[c]1[c][c]nc([c]1)O[C] 125.047678464 CNP0055948 C6H7NO2 51.0235:[C4H2]+H+;53.0384:[C4H2+2H]+H+;55.0186:[C3H3O]+;67.02:[C4H4O-H]+;68.0138:[C3H2NO]+;68.0257:[C4H4O]+;81.034:[C5H4O]+H+;83.0596:[C5H4O+2H]+H+;95.0151:[C5H4O2-H]+;96.0441:[C5H3NO+2H]+H+;108.0448:[C6H5NO]+H+;109.0478:[C6H5NO+H]+H+ UHFFFAOYSA RDBZAWZPZSBYDA 254.24565430544908 51.0235_8.0;53.0384_8.0;55.0186_2.4;67.02_2.3;68.0138_12.0;68.0257_2.4;81.034_13.3;83.0596_2.3;95.0151_4.7;96.0441_4.3;108.0448_999.0;109.0478_66.6 12 18 61 61_CNP0055948 0.8671752962485896
0.6334524773786733 InChI=1S/C6H7NO2/c1-9-6-4-7-3-2-5(6)8/h2-4H,1H3,(H,7,8) 710.0;743.0;653.0;1377.0;753.0;1396.0;1303.0;1170.0;1760.0;970.0;796.0;843.0 2 55.0186:[c][c]c=O;67.02:c([c])([c][c])=O;68.0138:[c]([c]c=O)[n];68.0257:c([c])([c])O[C];80.0497:[c]1[c][c][c][c]n1;81.034:[c][c]c([c][c])=O;83.0596:[c]([c])c([c])O[C];95.0151:[c][c]c(c([c])[O])=O;96.0441:[c]([c])n[c][c]O[C];108.0448:[c]1[c][c]c([c]n1)O[C];109.028:[c][c]c(c([c])O[C])=O;109.0478:[c]1[c][c]c([c]n1)O[C] 125.047678464 CNP0190346 C6H7NO2 55.0186:[C3H2O]+H+;67.02:[C4HO+H]+H+;68.0138:[C3H3NO-H]+;68.0257:[C4H4O]+;80.0497:[C5H3N+2H]+H+;81.034:[C5H2O+2H]+H+;83.0596:[C5H5O+H]+H+;95.0151:[C5H3O2]+;96.0441:[C5H7NO-H]+;108.0448:[C6H7NO-H]+;109.028:[C6H6O2-H]+;109.0478:[C6H7NO]+ UHFFFAOYSA XKECCYGTTKNLOC 198.6633980614964 55.0186_2.4;67.02_2.3;68.0138_12.0;68.0257_2.4;80.0497_62.6;81.034_13.3;83.0596_2.3;95.0151_4.7;96.0441_4.3;108.0448_999.0;109.028_1.9;109.0478_66.6 12 18 61 61_CNP0190346 0.7779576677287382
0.6302609944750381 InChI=1S/C6H7NO2/c1-4-3-5(8)7(2)6(4)9/h3H,1-2H3 1496.0;1396.0;917.0;753.0;1322.0;653.0;1496.0;1353.0;1553.0;710.0;753.0;843.0;743.0 2 51.0235:C([C])(=[C])[C];53.0384:C([C])(=[C])[C];55.0186:[C]([C])[C]=O;67.02:C([C])(=[C])[C]=O;68.0138:[C]([C])C([N])=O;68.0257:C([C])(=[C])[C]=O;80.0497:C([C])(=[C])[C][N][C];81.034:C([C])(=[C][C])[C]=O;83.0596:C([C])(=[C][C])[C]=O;95.0151:C([C])(=[C][C]=O)[C]=O;96.0441:C([C])(=[C])C([N][C])=O;108.0448:C1([C])=[C][C]N([C])C1=O;109.0478:C1([C])=[C][C]N([C])C1=O 125.047678464 CNP0017910 C6H7NO2 51.0235:[C4H4-H]+;53.0384:[C4H4]+H+;55.0186:[C3H3O]+;67.02:[C4H4O-H]+;68.0138:[C3H3NO-H]+;68.0257:[C4H4O]+;80.0497:[C5H7N-H]+;81.034:[C5H4O]+H+;83.0596:[C5H4O+2H]+H+;95.0151:[C5H4O2-H]+;96.0441:[C5H7NO-H]+;108.0448:[C6H7NO-H]+;109.0478:[C6H7NO]+ UHFFFAOYSA HZSAZNPWHKCGKO 197.6624850315008 51.0235_8.0;53.0384_8.0;55.0186_2.4;67.02_2.3;68.0138_12.0;68.0257_2.4;80.0497_62.6;81.034_13.3;83.0596_2.3;95.0151_4.7;96.0441_4.3;108.0448_999.0;109.0478_66.6 13 18 61 61_CNP0017910 1.0
0.6249949467525745 InChI=1S/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3 1574.0;1674.0;1785.0;1685.0;1584.0;1785.0;1303.0;1786.0;2068.0;1586.0;1203.0;843.0;1326.0;743.0 2 51.0235:[c]([c][c])[c];53.0384:[c]([c][c])[c];55.0186:[c]([c])[C]=O;67.02:[c]([c])[c][C]=O;68.0138:[C]([c]n[c])=O;68.0257:[c]([c])[c][C]=O;80.0497:[c]1[c][c]nc1[C];81.034:[c]([c][c])[c][C]=O;83.0596:[c]([c])[c][C]O[C];95.0151:[c]([c][c])[c]C(=O)[O];96.0441:[c]1[c][c]nc1[C][O];108.0448:[c]1[c][c]nc1[C]O[C];109.028:[c]([c][c])[c]C(=O)O[C];109.0478:[c]1[c][c]nc1[C]O[C] 125.047678464 CNP0239045 C6H7NO2 51.0235:[C4H3]+;53.0384:[C4H3+H]+H+;55.0186:[C3O+2H]+H+;67.02:[C4HO+H]+H+;68.0138:[C3HNO]+H+;68.0257:[C4HO+2H]+H+;80.0497:[C5H3N+2H]+H+;81.034:[C5H2O+2H]+H+;83.0596:[C5H5O+H]+H+;95.0151:[C5H3O2]+;96.0441:[C5H4NO+H]+H+;108.0448:[C6H7NO-H]+;109.028:[C6H6O2-H]+;109.0478:[C6H7NO]+ UHFFFAOYSA VONGYFFEWFJHNP 196.01094687787665 51.0235_8.0;53.0384_8.0;55.0186_2.4;67.02_2.3;68.0138_12.0;68.0257_2.4;80.0497_62.6;81.034_13.3;83.0596_2.3;95.0151_4.7;96.0441_4.3;108.0448_999.0;109.028_1.9;109.0478_66.6 14 18 61 61_CNP0239045 0.7709764506215453
1.0 InChI=1S/C5H8N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H2,1H3,(H,6,8,9) 653.0;753.0;610.0;753.0;610.0;305.0 2 44.0496:[N]([C])[C];56.0491:[C]([C])[N][C];72.045:[C][C]C(=[N])[O];84.0451:[C]([C])N([C])[C]=O;101.0693:[C]([C]C(=[N])[O])[N][C];113.035:[C]1[C]C(=NC([N]1)=O)[O] 128.058577496 CNP0053056 C5H8N2O2 44.0496:[C2H5N]+H+;56.0491:[C3H7N-H]+;72.045:[C3H5NO]+H+;84.0451:[C4H7NO-H]+;101.0693:[C4H8N2O]+H+;113.035:[C4H5N2O2]+ UHFFFAOYSA LPQUIFIUJKZJRT 395.0643997577333 44.0496_699.3;56.0491_214.8;72.045_999.0;84.0451_449.6;101.0693_199.8;113.035_749.3 6 6 326 326_CNP0053056 0.6197295354714131
0.9886961940218628 InChI=1S/C5H8N2O2/c1-3-4(8)6-5(9)7(3)2/h3H,1-2H3,(H,6,8,9) 1058.0;753.0;610.0;753.0;610.0;305.0 2 44.0496:[C]([C])[N];56.0491:[C]([C])[N][C];72.045:[C]([C])C(=[N])[O];84.0451:[C]([C])N([C])[C]=O;101.0693:[C]([C])(C(=[N])[O])[N][C];113.035:[C]1([C])C(=NC([N]1)=O)[O] 128.058577496 CNP0319297 C5H8N2O2 44.0496:[C2H4N+H]+H+;56.0491:[C3H7N-H]+;72.045:[C3H5NO]+H+;84.0451:[C4H7NO-H]+;101.0693:[C4H8N2O]+H+;113.035:[C4H5N2O2]+ UHFFFAOYSA MTZDUNZYSCZQFT 390.59866843400266 44.0496_699.3;56.0491_214.8;72.045_999.0;84.0451_449.6;101.0693_199.8;113.035_749.3 6 6 326 326_CNP0319297 0.6251882154939145
0.9241553989371686 InChI=1S/C5H8N2O2/c1-3(5(7)9)2-4(6)8/h2H,1H3,(H2,6,8)(H2,7,9) 1172.0;612.0;348.0;1426.0;348.0 2 56.0491:[C]([C])[C]=[N];72.045:[C]([C])C(=[N])[O];84.0451:C([C])(=[C])C(=[N])[O];101.0693:C([C])(=[C][C][O])[C][O];113.035:[C](=[C]C(=[N])[O])C(=[N])[O] 128.058577496 CNP0275048 C5H8N2O2 56.0491:[C3H3N+2H]+H+;72.045:[C3H5NO]+H+;84.0451:[C4H6NO]+;101.0693:[C5H6O2+2H]+H+;113.035:[C4H5N2O2]+ UHFFFAOYSA HWYGBPPFPNZPGQ 365.1008979639811 56.0491_214.8;72.045_999.0;84.0451_449.6;101.0693_199.8;113.035_749.3 5 6 326 326_CNP0275048 0.5864064127072092
0.9238240515314744 InChI=1S/C5H8N2O2/c1-3-5(9)6-2-4(8)7-3/h3H,2H2,1H3,(H,6,9)(H,7,8) 1061.0;1170.0;610.0;753.0;1061.0;348.0 2 44.0496:[C]([C])[N];56.0491:[C]([C])[C]=[N];72.045:[C]([C])C(=[N])[O];84.0451:[C]([C])C(=N[C])[O];101.0693:[C]([C])(C(=N[C])[O])[N];113.035:C=1([C]N=C([C]N1)[O])[O] 128.058577496 CNP0190271 C5H8N2O2 44.0496:[C2H4N+H]+H+;56.0491:[C3H3N+2H]+H+;72.045:[C3H5NO]+H+;84.0451:[C4H7NO-H]+;101.0693:[C4H7N2O+H]+H+;113.035:[C4H5N2O2]+ UHFFFAOYSA ICCHEGCKVBMSTF 364.9699944000392 44.0496_699.3;56.0491_214.8;72.045_999.0;84.0451_449.6;101.0693_199.8;113.035_749.3 6 6 326 326_CNP0190271 1.0
0.9203235657645936 InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9) 1509.0;961.0;653.0;710.0;1018.0;348.0 2 44.0496:[C][C][N];56.0491:[C]([C])[C][N];72.045:[C]([C])C(=[N])[O];84.0451:[C]([C])([C])C(=[N])[O];101.0693:[C]([C])([C][N])C(=[N])[O];113.035:[C]1[C]N=C(N=C1[O])[O] 128.058577496 CNP0349997 C5H8N2O2 44.0496:[C2H3N+2H]+H+;56.0491:[C3H6N]+;72.045:[C3H5NO]+H+;84.0451:[C4H7NO-H]+;101.0693:[C4H7N2O+H]+H+;113.035:[C4H5N2O2]+ UHFFFAOYSA NBAKTGXDIBVZOO 363.587077091686 44.0496_699.3;56.0491_214.8;72.045_999.0;84.0451_449.6;101.0693_199.8;113.035_749.3 6 6 326 326_CNP0349997 0.6261665869230936
0.8474670827576238 InChI=1S/C5H8N2O2/c6-5(9)7-3-1-2-4(7)8/h1-3H2,(H2,6,9) 1058.0;958.0;1058.0;305.0;653.0;753.0 2 44.0496:[C]([C])[N];56.0491:[C][C][C][N];72.045:[C]([C])C([N])=O;84.0451:[C]1[C][C][N]C1=O;101.0693:[C][C][C][N]C(=[N])[O];113.035:[C]([C])C([N]C(=[N])[O])=O 128.058577496 CNP0193817 C5H8N2O2 44.0496:[C2H4N+H]+H+;56.0491:[C3H6N]+;72.045:[C3H4NO+H]+H+;84.0451:[C4H6NO]+;101.0693:[C4H8N2O]+H+;113.035:[C4H6N2O2-H]+ UHFFFAOYSA XYVMBSCIEDOIJQ 334.804074364078 44.0496_699.3;56.0491_214.8;72.045_999.0;84.0451_449.6;101.0693_199.8;113.035_749.3 6 6 326 326_CNP0193817 0.5736044665414926
0.8263035875028368 InChI=1S/C5H8N2O2/c6-5(9)3-1-2-4(8)7-3/h3H,1-2H2,(H2,6,9)(H,7,8) 1509.0;1213.0;653.0;348.0;1061.0;796.0 2 44.0496:[C]([C])[N];56.0491:[C]([C])[C]=[N];72.045:[C]([C])C(=[N])[O];84.0451:[C]1[C][C]N=C1[O];101.0693:[C][C][C](C(=[N])[O])[N];113.035:C([C])(=N[C]C(=[N])[O])[O] 128.058577496 CNP0295319 C5H8N2O2 44.0496:[C2H3N+2H]+H+;56.0491:[C3H3N+2H]+H+;72.045:[C3H5NO]+H+;84.0451:[C4H6NO]+;101.0693:[C4H7N2O+H]+H+;113.035:[C4H6N2O2-H]+ UHFFFAOYSA WGOIHPRRFBCVBZ 326.4431308144699 44.0496_699.3;56.0491_214.8;72.045_999.0;84.0451_449.6;101.0693_199.8;113.035_749.3 6 6 326 326_CNP0295319 0.7579815762721147
0.8078506679731507 InChI=1S/C5H8N2O2/c8-2-4-1-6-3-7-5(4)9/h2,6-7,9H,1,3H2 653.0;1265.0;1017.0;917.0;448.0;710.0 2 44.0496:[N]([C])[C];56.0491:[C][C][N][C];72.045:[C]([C][N])[C]=O;84.0451:[C]([C][N][C])[C]=O;101.0693:[C]=1[C][N][C][N]C1[O];113.035:C([C][N])([C]=O)=C([N])[O] 128.058577496 CNP0278116 C5H8N2O2 44.0496:[C2H5N]+H+;56.0491:[C3H5N]+H+;72.045:[C3H4NO+H]+H+;84.0451:[C4H6NO]+;101.0693:[C4H7N2O+H]+H+;113.035:[C4H6N2O2-H]+ UHFFFAOYSA CQROFWZEURPZRP 319.1530392366967 44.0496_699.3;56.0491_214.8;72.045_999.0;84.0451_449.6;101.0693_199.8;113.035_749.3 6 6 326 326_CNP0278116 0.5399171832250987
0.7927820544289841 InChI=1S/C5H8N2O2/c1-3(5(7)9)2-4(6)8/h1-2H2,(H2,6,8)(H2,7,9) 448.0;348.0;1426.0;712.0 2 72.045:[C](=[C])C(=[N])[O];84.0451:C(=[C])([C])C(=[N])[O];101.0693:C(=[C])([C][C][O])[C][O];113.035:[C]([C]C(=[N])[O])C(=[N])[O] 128.058577496 CNP0145469 C5H8N2O2 72.045:[C3H4NO+H]+H+;84.0451:[C4H6NO]+;101.0693:[C5H6O2+2H]+H+;113.035:[C4H6N2O2-H]+ UHFFFAOYSA JGBOVFKUKBGAJQ 313.19996647168927 72.045_999.0;84.0451_449.6;101.0693_199.8;113.035_749.3 4 6 326 326_CNP0145469 0.5464578285561633
0.7927017709044807 InChI=1S/C5H8N2O2/c8-4-2-1-3-6-5(9)7-4/h1-3H2,(H2,6,7,8,9) 1061.0;961.0;653.0;710.0;1018.0;753.0 2 44.0496:[C]([C])[N];56.0491:[C][C][C][N];72.045:[C]([C])N=[C][O];84.0451:[C]([C][C])C(=[N])[O];101.0693:[C]([C][C][N])C(=[N])[O];113.035:[C]([C])C(=NC(=[N])[O])[O] 128.058577496 CNP0110595 C5H8N2O2 44.0496:[C2H4N+H]+H+;56.0491:[C3H6N]+;72.045:[C3H5NO]+H+;84.0451:[C4H7NO-H]+;101.0693:[C4H7N2O+H]+H+;113.035:[C4H6N2O2-H]+ UHFFFAOYSA GOFALJDPGWIYKL 313.1682493092709 44.0496_699.3;56.0491_214.8;72.045_999.0;84.0451_449.6;101.0693_199.8;113.035_749.3 6 6 326 326_CNP0110595 0.6063929715683726
0.4774213865656097 InChI=1S/C5H8N2O2/c6-2-4-7-3-1-5(8)9-7/h1,3H,2,4,6H2 305.0;1018.0;1156.0;1013.0;708.0 2 44.0496:[C][C][N];56.0491:[c]([c])n[C];72.045:[c]([c])n([C])o;84.0451:[c]([c])n([C][C])o;101.0693:[c]([c])n([C][C][N])o 128.058577496 CNP0169742 C5H8N2O2 44.0496:[C2H6N]+;56.0491:[C3H4N+H]+H+;72.045:[C3H4NO+H]+H+;84.0451:[C4H5NO]+H+;101.0693:[C4H8N2O]+H+ UHFFFAOYSA WIBZLKZAIBFAFQ 188.61219351504732 44.0496_699.3;56.0491_214.8;72.045_999.0;84.0451_449.6;101.0693_199.8 5 6 326 326_CNP0169742 0.42329377194086903
0.3918398841514139 InChI=1S/C5H8N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9) 796.0;448.0;808.0;708.0 2 44.0496:[C]([C])[N];56.0491:[C][C]C#N;72.045:[C]([C])([C]=O)[N];84.0451:[C]([C])[C]([C]=O)[N] 128.058577496 CNP0290395 C5H8N2O2 44.0496:[C2H4N+H]+H+;56.0491:[C3H4N+H]+H+;72.045:[C3H4NO+H]+H+;84.0451:[C4H6NO]+ UHFFFAOYSA VZSTVUJXUYNIOQ 154.80198863341812 44.0496_699.3;56.0491_214.8;72.045_999.0;84.0451_449.6 4 6 326 326_CNP0290395 0.4141507261258845
0.2316915638019959 InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9) 696.0;696.0;708.0 2 44.0496:[C]([C])[N];56.0491:[C][C][C][N];84.0451:[C]([C][C][N])[C]=O 128.058577496 CNP0028484 C5H8N2O2 44.0496:[C2H5N]+H+;56.0491:[C3H5N]+H+;84.0451:[C4H5NO]+H+ UHFFFAOYSA DXWQLTOXWVWMOH 91.5330885823661 44.0496_699.3;56.0491_214.8;84.0451_449.6 3 6 326 326_CNP0028484 0.3575232026144431
1.0 InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7) 1553.0;710.0 2 62.0175:[c][c][c][c][c];79.0211:[c][c]c([c][c])=O 95.03711378 CNP0415820 C5H5NO 62.0175:[C5H4-2H]+;79.0211:[C5H4O-H]+ UHFFFAOYSA GCNTZFIIOFTKIY 156.5221028814848 62.0175_219.8;79.0211_999.0 2 4 76 76_CNP0415820 1.0
0.7623371123322995 InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H 2169.0;1326.0 2 62.0175:[c]([c][c])[c][C];79.0211:[c]([c][c])[c][C]=O 95.03711378 CNP0105766 C5H5NO 62.0175:[C5H4-2H]+;79.0211:[C5H4O-H]+ UHFFFAOYSA ZSKGQVFRTSEPJT 119.32260792685022 62.0175_219.8;79.0211_999.0 2 4 76 76_CNP0105766 0.8716649046053166
0.1477398542678544 InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 1686.0 2 62.0175:[c]([c][c][c])[c] 95.03711378 CNP0105400 C5H5NO 62.0175:[C5H3-H]+ UHFFFAOYSA UBQKCCHYAOITMY 23.124552669408686 62.0175_219.8 1 4 76 76_CNP0105400 0.54827668803667
0.1477398542678544 InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H 1686.0 2 62.0175:[c]([c][c])[c][c] 95.03711378 CNP0191812 C5H5NO 62.0175:[C5H3-H]+ UHFFFAOYSA GRFNBEZIAWKNCO 23.124552669408686 62.0175_219.8 1 4 76 76_CNP0191812 0.5515200628863073
0.0 InChI=1S/C5H5NO/c7-5-6-3-1-2-4-6/h1-5H 2 95.03711378 CNP0265883 C5H5NO UHFFFAOYSA PLAHHVUZRZZLQN 0.0 0 4 76 76_CNP0265883 0.4617581496404825
1.0 InChI=1S/C7H10N2O2/c1-5-4-6(10)9(3)7(11)8(5)2/h4H,1-3H3 653.0;1017.0;1015.0;1586.0;710.0;610.0;610.0;1353.0;917.0;710.0;710.0;917.0;843.0;610.0;405.0;743.0;1760.0;753.0;653.0;653.0;753.0;1453.0;1353.0;1453.0;1553.0;653.0;710.0;610.0;1660.0;610.0;1660.0;710.0;1760.0;1860.0;1453.0;915.0;1353.0;1353.0;1353.0;1553.0;753.0;917.0 2 44.0131:[n]c=O;53.0385:[c]([C])[c][c];56.0128:n([C])c=O;56.0552:[c]([C])n[C];58.0284:n([C])c=O;67.0408:[c]([C])n([C])[c];68.0478:c([C])([c])n[C];69.0579:c([C])([c])n[C];70.0648:c([C])([c])n[C];71.0679:c([C])([c])n[C];80.0494:[c]([C])[c][c]n[C];82.0647:[c]([C])[c][c]n[C];83.0695:[c]([C])[c][c]n[C];84.0797:[c]([C])[c][c]n[C];85.0245:n([C])(c=O)c=O;85.0397:n([C])c(n[C])=O;86.0417:n([C])c(n[C])=O;97.0753:[c]([C])n([C])[c]n[C];98.0596:[c]([C])[c]c(n[C])=O;98.092:[c]([C])n([C])[c]n[C];99.0623:[c]([C])[c]c(n[C])=O;99.0912:[c]([C])n([C])[c]n[C];100.0944:[c]([C])n([C])[c]n[C];109.0793:c([C])([c][c]n[C])n[C];110.0343:c([C])([c]c=O)nc=O;110.0597:[c]([C])[c][c]n([C])c=O;110.083:c([C])([c][c]n[C])n[C];111.092:c([C])([c][c]n[C])n[C];112.0757:[c]([C])[c][c]n([C])c=O;113.0343:n([C])c(n([C])c=O)=O;113.069:[c]([C])n([C])c(n[C])=O;114.0428:n([C])c(n([C])c=O)=O;115.0864:[c]([C])n([C])c(n[C])=O;124.0957:c1([C])[c][c]n([C])[c]n1[C];125.0663:c([C])([c]c(n[C])=O)n[C];126.063:[c]([C])[c]c(n([C])c=O)=O;127.0862:c([C])([c]c(n[C])=O)n[C];128.0694:c([c])(n([C])c(n[C])=O)=O;128.0892:c([C])([c]c(n[C])=O)n[C];137.0714:c1([C])[c][c]n([C])c(n1[C])=O;138.0543:c1([C])[c]c(n([C])c(n1)=O)=O;139.0862:c1([C])[c][c]n([C])c(n1[C])=O 154.07422756 CNP0301894 C7H10N2O2 44.0131:[CNO+H]+H+;53.0385:[C4H4]+H+;56.0128:[C2H3NO-H]+;56.0552:[C3H6N]+;58.0284:[C2H3NO]+H+;67.0408:[C4H6N-H]+;68.0478:[C4H7N-H]+;69.0579:[C4H7N]+;70.0648:[C4H7N]+H+;71.0679:[C4H7N+H]+H+;80.0494:[C5H7N-H]+;82.0647:[C5H7N]+H+;83.0695:[C5H7N+H]+H+;84.0797:[C5H7N+2H]+H+;85.0245:[C3H3NO2]+;85.0397:[C3H6N2O-H]+;86.0417:[C3H6N2O]+;97.0753:[C5H9N2]+;98.0596:[C5H7NO]+H+;98.092:[C5H9N2]+H+;99.0623:[C5H7NO+H]+H+;99.0912:[C5H9N2+H]+H+;100.0944:[C5H9N2+2H]+H+;109.0793:[C6H10N2-H]+;110.0343:[C5H4NO2]+;110.0597:[C6H7NO]+H+;110.083:[C6H10N2]+;111.092:[C6H10N2]+H+;112.0757:[C6H7NO+2H]+H+;113.0343:[C4H6N2O2-H]+;113.069:[C5H9N2O]+;114.0428:[C4H6N2O2]+;115.0864:[C5H9N2O+H]+H+;124.0957:[C7H10N2+H]+H+;125.0663:[C6H10N2O-H]+;126.063:[C6H7NO2]+H+;127.0862:[C6H10N2O]+H+;128.0694:[C5H7N2O2]+H+;128.0892:[C6H10N2O+H]+H+;137.0714:[C7H10N2O-H]+;138.0543:[C6H7N2O2-H]+;139.0862:[C7H10N2O]+H+ UHFFFAOYSA GRDXZRWCQWDLPG 468.9624902449656 44.0131_3.9;53.0385_3.6;56.0128_7.0;56.0552_3.1;58.0284_26.2;67.0408_2.9;68.0478_11.1;69.0579_2.9;70.0648_573.2;71.0679_18.0;80.0494_8.0;82.0647_507.7;83.0695_26.2;84.0797_5.7;85.0245_2.6;85.0397_132.7;86.0417_7.7;97.0753_8.4;98.0596_72.1;98.092_4.3;99.0623_3.9;99.0912_262.0;100.0944_14.4;109.0793_3.6;110.0343_3.9;110.0597_52.4;110.083_3.4;111.092_6.4;112.0757_10.6;113.0343_11.8;113.069_3.6;114.0428_10.8;115.0864_196.5;124.0957_2.8;125.0663_4.9;126.063_4.1;127.0862_999.0;128.0694_2.6;128.0892_54.0;137.0714_5.1;138.0543_21.3;139.0862_8.8 42 83 128082 128082_CNP0301894 1.0
0.8850319124594631 InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11) 753.0;1549.0;653.0;653.0;753.0;961.0;653.0;1506.0;753.0;796.0;753.0;958.0;360.0;360.0;696.0;743.0;753.0;653.0;653.0;753.0;1378.0;1378.0;1439.0;1539.0;1639.0;653.0;1306.0;1406.0;696.0;1596.0;796.0;1018.0;1113.0;1506.0;753.0;1213.0;1804.0;653.0;653.0;610.0 2 43.0544:[C][C][C];44.0131:[N]=[C][O];53.0385:[C]([C][C])[C];56.0128:N([C])=[C][O];56.0552:[C][C][C][N];58.0284:N([C])=[C][O];68.0478:[C]1[C][C][N][C]1;69.0579:[C]1[C][C][N][C]1;70.0648:[C]1[C][C][N][C]1;71.0679:[C]1[C][C][N][C]1;77.018:[C]1[C][C][N][C]1[C];80.0494:[C]1[C][C][N][C]1[C];82.0647:[C]1[C][C]N([C]1)[C];83.0695:[C]1[C][C]N([C]1)[C];84.0797:[C]1[C][C]N([C]1)[C];85.0245:[C]([C]N=[C][O])=O;85.0397:C([C][N][C])(=[N])[O];86.0417:C([C][N][C])(=[N])[O];98.0596:[C]1[C][C]N([C]1)[C]=O;98.092:[C]1[C][C]N([C]1)[C][C];99.0623:[C]1[C][C]N([C]1)[C]=O;100.0752:[C]1[C][C][N][C]1[C][O];109.0793:[C]1[C][C][N][C]1[C]=N[C];110.0343:[C]([C])C(=N[C][C]=O)[O];110.0597:[C]1[C][C]N([C]1)C([C])=O;110.083:[C]1[C][C][N][C]1[C]=N[C];111.092:[C]1[C][C]N([C]1)[C][C][N];112.0757:[C]1[C][C]N([C]1)C([C])=O;113.0343:C1([C]N=C([C][N]1)[O])=O;113.069:[C]1[C][C][N][C]1C(=[N])[O];114.0428:C1([C]N=C([C][N]1)[O])=O;115.0864:[C]([C])(C(=N[C])[O])[N][C];125.0663:[C]1[C][C][N][C]1C(=N[C])[O];126.063:[C]1[C][C]N([C]1[C][O])[C]=O;127.0862:[C]1[C][C][N][C]1C(=N[C])[O];128.0694:[C]1([C])C(=N[C]C([N]1)=O)[O];128.0892:[C]1[C][C][N][C]1C(=N[C])[O];136.0741:[C]1[C][C]N2[C]1[C]=N[C]C2=O;137.0714:[C]1[C][C]N2[C]1[C]=N[C]C2=O;139.0862:[C]1[C][C]N2[C]1C(=N[C][C]2)[O] 154.07422756 CNP0241783 C7H10N2O2 43.0544:[C3H6]+H+;44.0131:[CHNO]+H+;53.0385:[C4H7-2H]+;56.0128:[C2H3NO-H]+;56.0552:[C3H6N]+;58.0284:[C2H3NO]+H+;68.0478:[C4H7N-H]+;69.0579:[C4H7N]+;70.0648:[C4H7N]+H+;71.0679:[C4H7N+H]+H+;77.018:[C5H4N-H]+;80.0494:[C5H4N+H]+H+;82.0647:[C5H7N]+H+;83.0695:[C5H7N+H]+H+;84.0797:[C5H7N+2H]+H+;85.0245:[C3H3NO2]+;85.0397:[C3H4N2O]+H+;86.0417:[C3H4N2O+H]+H+;98.0596:[C5H7NO]+H+;98.092:[C6H9N+2H]+H+;99.0623:[C5H7NO+H]+H+;100.0752:[C5H8NO+H]+H+;109.0793:[C6H7N2+H]+H+;110.0343:[C5H6NO2-2H]+;110.0597:[C6H9NO-H]+;110.083:[C6H7N2+2H]+H+;111.092:[C6H9N2+H]+H+;112.0757:[C6H9NO]+H+;113.0343:[C4H4N2O2]+H+;113.069:[C5H8N2O]+H+;114.0428:[C4H4N2O2+H]+H+;115.0864:[C5H8N2O+2H]+H+;125.0663:[C6H10N2O-H]+;126.063:[C6H8NO2]+;127.0862:[C6H10N2O]+H+;128.0694:[C5H6N2O2+H]+H+;128.0892:[C6H10N2O+H]+H+;136.0741:[C7H8N2O]+;137.0714:[C7H8N2O]+H+;139.0862:[C7H10N2O]+H+ UHFFFAOYSA OWOHLURDBZHNGG 415.04676961325424 43.0544_5.2;44.0131_3.9;53.0385_3.6;56.0128_7.0;56.0552_3.1;58.0284_26.2;68.0478_11.1;69.0579_2.9;70.0648_573.2;71.0679_18.0;77.018_2.9;80.0494_8.0;82.0647_507.7;83.0695_26.2;84.0797_5.7;85.0245_2.6;85.0397_132.7;86.0417_7.7;98.0596_72.1;98.092_4.3;99.0623_3.9;100.0752_8.5;109.0793_3.6;110.0343_3.9;110.0597_52.4;110.083_3.4;111.092_6.4;112.0757_10.6;113.0343_11.8;113.069_3.6;114.0428_10.8;115.0864_196.5;125.0663_4.9;126.063_4.1;127.0862_999.0;128.0694_2.6;128.0892_54.0;136.0741_3.1;137.0714_5.1;139.0862_8.8 40 83 128082 128082_CNP0241783 0.9486035523416144
0.8513505409898038 InChI=1S/C7H10N2O2/c1-5-4-8(2)7(11)9(3)6(5)10/h4H,1-3H3 653.0;1015.0;1586.0;710.0;610.0;610.0;1353.0;960.0;710.0;710.0;1058.0;843.0;610.0;405.0;743.0;1760.0;753.0;653.0;653.0;753.0;1453.0;1353.0;1453.0;1553.0;653.0;710.0;610.0;610.0;710.0;1453.0;915.0;1353.0;1353.0;1353.0;1553.0;753.0;1015.0 2 44.0131:[n]c=O;53.0385:c([C])([c])[c];56.0128:n([C])c=O;56.0552:[c]([C])[c][n];58.0284:n([C])c=O;67.0408:[c]([C])[c]n[C];68.0478:[c]([C])[c]n[C];69.0579:[c]([C])[c]n[C];70.0648:[c]([C])[c]n[C];71.0679:[c]([C])[c]n[C];80.0494:c([C])([c])[c]n[C];82.0647:c([C])([c])[c]n[C];83.0695:c([C])([c])[c]n[C];84.0797:c([C])([c])[c]n[C];85.0245:n([C])(c=O)c=O;85.0397:n([C])c(n[C])=O;86.0417:n([C])c(n[C])=O;98.0596:c([C])([c])c(n[C])=O;99.0623:c([C])([c])c(n[C])=O;109.0793:c([C])([c]n[C])[c]n[C];110.0343:c([C])([c]nc=O)c=O;110.0597:c([C])([c])[c]n([C])c=O;110.083:c([C])([c]n[C])[c]n[C];111.092:c([C])([c]n[C])[c]n[C];112.0757:c([C])([c])[c]n([C])c=O;113.0343:n([C])c(n([C])c=O)=O;113.069:c([C])([c][n])c(n[C])=O;114.0428:n([C])c(n([C])c=O)=O;124.0957:c1([C])[c]n([C])[c]n([C])[c]1;125.0663:c([C])([c]n[C])c(n[C])=O;126.063:c([C])([c])c(n([C])c=O)=O;127.0862:c([C])([c]n[C])c(n[C])=O;128.0694:n([C])([c])c(n([C])c=O)=O;128.0892:c([C])([c]n[C])c(n[C])=O;137.0714:c1([C])[c]n([C])c(n([C])[c]1)=O;138.0543:c1([C])[c]nc(n([C])c1=O)=O;139.0862:c1([C])[c]n([C])c(n([C])[c]1)=O 154.07422756 CNP0233790 C7H10N2O2 44.0131:[CNO+H]+H+;53.0385:[C4H4]+H+;56.0128:[C2H3NO-H]+;56.0552:[C3H4N+H]+H+;58.0284:[C2H3NO]+H+;67.0408:[C4H6N-H]+;68.0478:[C4H7N-H]+;69.0579:[C4H7N]+;70.0648:[C4H7N]+H+;71.0679:[C4H7N+H]+H+;80.0494:[C5H7N-H]+;82.0647:[C5H7N]+H+;83.0695:[C5H7N+H]+H+;84.0797:[C5H7N+2H]+H+;85.0245:[C3H3NO2]+;85.0397:[C3H6N2O-H]+;86.0417:[C3H6N2O]+;98.0596:[C5H7NO]+H+;99.0623:[C5H7NO+H]+H+;109.0793:[C6H10N2-H]+;110.0343:[C5H4NO2]+;110.0597:[C6H7NO]+H+;110.083:[C6H10N2]+;111.092:[C6H10N2]+H+;112.0757:[C6H7NO+2H]+H+;113.0343:[C4H6N2O2-H]+;113.069:[C5H7N2O+H]+H+;114.0428:[C4H6N2O2]+;124.0957:[C7H10N2+H]+H+;125.0663:[C6H10N2O-H]+;126.063:[C6H7NO2]+H+;127.0862:[C6H10N2O]+H+;128.0694:[C5H7N2O2]+H+;128.0892:[C6H10N2O+H]+H+;137.0714:[C7H10N2O-H]+;138.0543:[C6H7N2O2-H]+;139.0862:[C7H10N2O]+H+ UHFFFAOYSA BHWQEVXICGSHEW 399.2514697739771 44.0131_3.9;53.0385_3.6;56.0128_7.0;56.0552_3.1;58.0284_26.2;67.0408_2.9;68.0478_11.1;69.0579_2.9;70.0648_573.2;71.0679_18.0;80.0494_8.0;82.0647_507.7;83.0695_26.2;84.0797_5.7;85.0245_2.6;85.0397_132.7;86.0417_7.7;98.0596_72.1;99.0623_3.9;109.0793_3.6;110.0343_3.9;110.0597_52.4;110.083_3.4;111.092_6.4;112.0757_10.6;113.0343_11.8;113.069_3.6;114.0428_10.8;124.0957_2.8;125.0663_4.9;126.063_4.1;127.0862_999.0;128.0694_2.6;128.0892_54.0;137.0714_5.1;138.0543_21.3;139.0862_8.8 37 83 128082 128082_CNP0233790 0.9273130177731841
0.7897878800609822 InChI=1S/C7H10N2O2/c8-7(11)6(10)4-5-2-1-3-9-5/h4,10H,1-3H2,(H2,8,11) 753.0;653.0;348.0;1303.0;1213.0;961.0;1423.0;1366.0;753.0;972.0;961.0;360.0;360.0;1172.0;305.0;743.0;1555.0;448.0;348.0;348.0;448.0;712.0;1409.0;612.0;712.0;448.0;1266.0;1101.0;1201.0;1466.0;958.0;348.0;448.0;653.0;1596.0 2 43.0544:[C][C][C];44.0131:[N][C]=O;53.0385:[C]([C][C])[C];56.0128:C([C])([N])=O;56.0552:[C][C][C][N];58.0284:C([C])([N])=O;60.0393:[C]([C][O])[N];67.0408:[C]1[C][C]N=[C]1;68.0478:[C]1[C][C]N=[C]1;69.0579:[C]1[C][C]N=[C]1;70.0648:[C]1[C][C]N=[C]1;80.0494:[C]1[C][C]N=C1[C];81.0327:[C]([C])[C][C]=[C][O];82.0647:[C]1[C][C]N=C1[C];83.0695:[C]1[C][C]N=C1[C];85.0245:C(=[C])(C([N])=O)[O];97.0753:[C]([C][C])[C][C]=[C][O];98.0596:[C]([C])C([C]=[C][O])=[N];99.0623:[C]([C])C([C]=[C][O])=[N];99.0912:[C]([C][C])[C][C]=[C][O];110.0343:C([C])([C]=C([C]=O)[O])=[N];110.0597:[C]1[C][C]N=C1[C]=[C][O];112.0757:[C]1[C][C]N=C1[C]=[C][O];113.0343:[C]([C]=C(C([N])=O)[O])=[N];113.069:C([C])([C]=C([C][N])[O])=[N];114.0428:[C]([C]=C(C([N])=O)[O])=[N];124.0957:[C]1[C][C]N=C1[C]=[C][C][N];125.0663:[C]([C])C([C]=[C]C([N])=O)=[N];126.063:[C]([C])[C][C]=C(C([N])=O)[O];127.0862:[C]([C][C])[C][C]=C([C]=O)[O];128.0694:C([C])([C]=C(C([N])=O)[O])=[N];136.0741:[C]1[C][C]N=C1[C]=[C]C([N])=O;137.0714:[C]1[C][C]N=C1[C]=[C]C([N])=O;138.0543:[C]1[C][C]N=C1[C]=C([C]=O)[O];139.0862:[C]1[C][C]N=C1[C]=C([C][N])[O] 154.07422756 CNP0103747 C7H10N2O2 43.0544:[C3H6]+H+;44.0131:[CH2NO]+;53.0385:[C4H6-H]+;56.0128:[C2HNO]+H+;56.0552:[C3H6N]+;58.0284:[C2HNO+2H]+H+;60.0393:[C2H3NO+2H]+H+;67.0408:[C4H6N-H]+;68.0478:[C4H6N]+;69.0579:[C4H6N]+H+;70.0648:[C4H6N+H]+H+;80.0494:[C5H7N-H]+;81.0327:[C5H6O-H]+;82.0647:[C5H7N]+H+;83.0695:[C5H7N+H]+H+;85.0245:[C3H4NO2-H]+;97.0753:[C6H8O]+H+;98.0596:[C5H6NO+H]+H+;99.0623:[C5H6NO+2H]+H+;99.0912:[C6H8O+2H]+H+;110.0343:[C5H3NO2]+H+;110.0597:[C6H8NO]+;112.0757:[C6H8NO+H]+H+;113.0343:[C4H4N2O2]+H+;113.069:[C5H6N2O+2H]+H+;114.0428:[C4H4N2O2+H]+H+;124.0957:[C7H9N2+2H]+H+;125.0663:[C6H6N2O+2H]+H+;126.063:[C6H8NO2]+;127.0862:[C7H8O2+2H]+H+;128.0694:[C5H6N2O2+H]+H+;136.0741:[C7H8N2O]+;137.0714:[C7H8N2O]+H+;138.0543:[C7H7NO2]+H+;139.0862:[C7H10N2O]+H+ UHFFFAOYSA HHIIEDKCAKFDBZ 370.38089099869046 43.0544_5.2;44.0131_3.9;53.0385_3.6;56.0128_7.0;56.0552_3.1;58.0284_26.2;60.0393_3.6;67.0408_2.9;68.0478_11.1;69.0579_2.9;70.0648_573.2;80.0494_8.0;81.0327_4.3;82.0647_507.7;83.0695_26.2;85.0245_2.6;97.0753_8.4;98.0596_72.1;99.0623_3.9;99.0912_262.0;110.0343_3.9;110.0597_52.4;112.0757_10.6;113.0343_11.8;113.069_3.6;114.0428_10.8;124.0957_2.8;125.0663_4.9;126.063_4.1;127.0862_999.0;128.0694_2.6;136.0741_3.1;137.0714_5.1;138.0543_21.3;139.0862_8.8 35 83 128082 128082_CNP0103747 0.876482494031146
0.7482837717243036 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;2169.0;653.0;1191.0;1325.0;2068.0;1225.0;2168.0;1573.0;360.0;1730.0;360.0;448.0;743.0;1673.0;305.0;1573.0;1574.0;1674.0;796.0;1673.0;1573.0;896.0;1674.0;1674.0;405.0;448.0;1685.0;1674.0;1785.0;1774.0;2068.0;348.0;1773.0;1585.0;448.0;1785.0;1574.0;1786.0 2 43.0544:[C]([C])[C];56.0552:[C]([C])n[c];57.0455:[n][c]n[c];67.0408:[C]([C])n([c])[c];68.0478:[c]1[c]n[c]n1;69.0579:[C]([C])n([c])[c];70.0648:[C]([C])([C])n[c];71.0679:[C]([C])n[c][n];79.0205:[c]1[c]n[c]n1[C];80.0494:[C]([C])([C])n([c])[c];82.0647:[C]([C])([C])n([c])[c];83.0695:[c]1[c]n[c]n1[C];84.0797:[c]([c])n[C]([C])[C];85.0245:[C]([C]C(=O)[O])[n];86.0417:[C]([C])[C]C(=O)[O];97.0753:[c]1[c]n[c]n1[C][C];98.0596:[C]([C])([C][C]=O)n[c];98.092:[c]([c][n])n[C]([C])[C];99.0623:[C]([C])([C][C]=O)n[c];99.0912:[c]([c][n])n[C]([C])[C];100.0752:[C]([C])([C][C][O])n[c];109.0793:[c]1[c]n[c]n1[C]([C])[C];110.0343:[C]([C]C(=O)[O])n([c])[c];110.0597:[C]([C])([C][C]=O)n([c])[c];110.083:[c]1[c]n[c]n1[C]([C])[C];112.0757:[C]([C])([C][C]=O)n([c])[c];113.0343:[C]([C]C(=O)[O])n[c][n];113.069:[C]([C])([C][C]=O)n[c][n];114.0428:[C]([C]C(=O)[O])n[c][n];115.0864:[C]([C])([C][C][O])n[c][n];125.0663:[c]1[c]n[c]n1[C][C][C][O];126.063:[C]([C])([C]C(=O)[O])n([c])[c];127.0862:[C]([C])([C][C][O])n([c])[c][n];128.0694:[C]([C])([C]C(=O)[O])n([c])[c];128.0892:[C]([C])([C][C][O])n([c])[c][n];136.0741:[c]1[c]n[c]n1[C]([C])[C][C]=O;137.0714:[c]1[c]n[c]n1[C]([C])[C][C]=O;138.0543:[c]1[c]n[c]n1[C][C]C(=O)[O];139.0862:[c]1[c]n[c]n1[C]([C])[C][C][O] 154.07422756 CNP0362977 C7H10N2O2 43.0544:[C3H6]+H+;56.0552:[C3H5N]+H+;57.0455:[C2H2N2+2H]+H+;67.0408:[C4H6N-H]+;68.0478:[C3H3N2]+H+;69.0579:[C4H6N]+H+;70.0648:[C4H7N]+H+;71.0679:[C3H5N2+H]+H+;79.0205:[C4H4N2-H]+;80.0494:[C5H7N-H]+;82.0647:[C5H7N]+H+;83.0695:[C4H4N2+2H]+H+;84.0797:[C5H8N+H]+H+;85.0245:[C3H4NO2-H]+;86.0417:[C4H7O2-H]+;97.0753:[C5H7N2+H]+H+;98.0596:[C5H6NO+H]+H+;98.092:[C5H8N2+H]+H+;99.0623:[C5H6NO+2H]+H+;99.0912:[C5H8N2+2H]+H+;100.0752:[C5H8NO+H]+H+;109.0793:[C6H8N2]+H+;110.0343:[C5H6NO2-2H]+;110.0597:[C6H7NO]+H+;110.083:[C6H8N2+H]+H+;112.0757:[C6H7NO+2H]+H+;113.0343:[C4H5N2O2]+;113.069:[C5H6N2O+2H]+H+;114.0428:[C4H5N2O2]+H+;115.0864:[C5H8N2O+2H]+H+;125.0663:[C6H7N2O+H]+H+;126.063:[C6H9NO2-H]+;127.0862:[C6H9N2O+H]+H+;128.0694:[C6H9NO2]+H+;128.0892:[C6H9N2O+2H]+H+;136.0741:[C7H8N2O]+;137.0714:[C7H8N2O]+H+;138.0543:[C6H7N2O2-H]+;139.0862:[C7H10N2O]+H+ UHFFFAOYSA HLJDXGSNNOEKJD 350.9170209977248 43.0544_5.2;56.0552_3.1;57.0455_7.9;67.0408_2.9;68.0478_11.1;69.0579_2.9;70.0648_573.2;71.0679_18.0;79.0205_70.4;80.0494_8.0;82.0647_507.7;83.0695_26.2;84.0797_5.7;85.0245_2.6;86.0417_7.7;97.0753_8.4;98.0596_72.1;98.092_4.3;99.0623_3.9;99.0912_262.0;100.0752_8.5;109.0793_3.6;110.0343_3.9;110.0597_52.4;110.083_3.4;112.0757_10.6;113.0343_11.8;113.069_3.6;114.0428_10.8;115.0864_196.5;125.0663_4.9;126.063_4.1;127.0862_999.0;128.0694_2.6;128.0892_54.0;136.0741_3.1;137.0714_5.1;138.0543_21.3;139.0862_8.8 39 83 128082 128082_CNP0362977 0.8608370101018928
0.6994970028443863 InChI=1S/C7H10N2O2/c1-8-4-6(3-7(10)11)9(2)5-8/h4-5H,3H2,1-2H3 1203.0;765.0;1226.0;1685.0;1630.0;1785.0;1225.0;1531.0;460.0;405.0;360.0;1574.0;1573.0;1573.0;1673.0;1226.0;853.0;1674.0;1574.0;753.0;1774.0;1326.0;348.0;1685.0;448.0;1785.0;1673.0;1773.0;448.0;1531.0;1586.0;348.0;348.0;1786.0 2 56.0552:[n+]([C])([c])[c];57.0455:[n+][c]n[C];67.0408:[c]([c])n([C])[c];68.0478:[c]([C])n([C])[c];69.0579:[c]([C])n([C])[c];70.0648:[c]([C])n([C])[c];71.0679:[n+]([C])[c]n[C];79.0205:[c]1[c][n+][c]n1[C];80.0494:c([C])([c])n([C])[c];82.0647:c([C])([c])n([C])[c];83.0695:[c]1[c][n+][c]n1[C];84.0797:c([C])([c])n([C])[c];85.0245:[c]([C]C(=O)[O-])[c];97.0753:[c]1[c][n+]([C])[c]n1[C];98.0596:[c]([C][C]=O)n([C])[c];98.092:[c]1[c][n+]([C])[c]n1[C];99.0623:[c]([C][C]=O)n([C])[c];99.0912:[c]([C])n([C])[c][n+][C];100.0944:[c]([C])n([C])[c][n+][C];109.0793:c1([C])[c][n+]([C])[c]n1[C];110.0343:[c]([C]C(=O)[O-])[c][n+][c];110.0597:c([C][C]=O)([c])n([C])[c];110.083:c1([C])[c][n+]([C])[c]n1[C];111.092:c1([C])[c][n+]([C])[c]n1[C];112.0757:c([C][C]=O)([c])n([C])[c];124.0957:c1([C][C])[c][n+]([C])[c]n1[C];125.0663:c1([C][C]=O)[c][n+][c]n1[C];126.063:c([C]C(=O)[O-])([c])n([C])[c];127.0862:[c]([C][C]=O)n([C])[c][n+][C];128.0694:[c]([C]C(=O)[O-])n([C])[c][n+];128.0892:[c]([C][C]=O)n([C])[c][n+][C];137.0714:c1([C][C]=O)[c][n+]([C])[c]n1[C];138.0543:c1([C]C(=O)[O-])[c][n+][c]n1[C];139.0862:c1([C][C]=O)[c][n+]([C])[c]n1[C] 154.07422756 CNP0085975 C7H10N2O2 56.0552:[C3H5N]+H+;57.0455:[C2H4N2]+H+;67.0408:[C4H5N]+;68.0478:[C4H6N]+;69.0579:[C4H6N]+H+;70.0648:[C4H6N+H]+H+;71.0679:[C3H7N2]+;79.0205:[C4H5N2-2H]+;80.0494:[C5H7N-H]+;82.0647:[C5H7N]+H+;83.0695:[C4H5N2+H]+H+;84.0797:[C5H7N+2H]+H+;85.0245:[C4H3O2+H]+H+;97.0753:[C5H8N2]+H+;98.0596:[C5H6NO+H]+H+;98.092:[C5H8N2+H]+H+;99.0623:[C5H6NO+2H]+H+;99.0912:[C5H9N2+H]+H+;100.0944:[C5H9N2+2H]+H+;109.0793:[C6H10N2-H]+;110.0343:[C5H4NO2]+;110.0597:[C6H7NO]+H+;110.083:[C6H10N2]+;111.092:[C6H10N2]+H+;112.0757:[C6H7NO+2H]+H+;124.0957:[C7H10N2+H]+H+;125.0663:[C6H7N2O+H]+H+;126.063:[C6H7NO2]+H+;127.0862:[C6H9N2O+H]+H+;128.0694:[C5H6N2O2+H]+H+;128.0892:[C6H9N2O+2H]+H+;137.0714:[C7H10N2O-H]+;138.0543:[C6H7N2O2-H]+;139.0862:[C7H10N2O]+H+ UHFFFAOYSA CTFKNZVGQKKLAP 328.0378563727932 56.0552_3.1;57.0455_7.9;67.0408_2.9;68.0478_11.1;69.0579_2.9;70.0648_573.2;71.0679_18.0;79.0205_70.4;80.0494_8.0;82.0647_507.7;83.0695_26.2;84.0797_5.7;85.0245_2.6;97.0753_8.4;98.0596_72.1;98.092_4.3;99.0623_3.9;99.0912_262.0;100.0944_14.4;109.0793_3.6;110.0343_3.9;110.0597_52.4;110.083_3.4;111.092_6.4;112.0757_10.6;124.0957_2.8;125.0663_4.9;126.063_4.1;127.0862_999.0;128.0694_2.6;128.0892_54.0;137.0714_5.1;138.0543_21.3;139.0862_8.8 34 83 128082 128082_CNP0085975 0.8349095917398134
0.6868303007388404 InChI=1S/C7H10N2O2/c1-6(10)8-3-4-9(5-8)7(2)11/h3-4H,5H2,1-2H3 958.0;1553.0;1058.0;1586.0;1191.0;1553.0;610.0;710.0;1860.0;1015.0;843.0;610.0;448.0;743.0;1353.0;610.0;1453.0;1553.0;810.0;1453.0;1353.0;1453.0;1553.0;915.0;915.0;1148.0;610.0;1248.0;710.0;958.0;405.0 2 44.0131:[N][C]=O;56.0128:C([C])([N])=O;56.0552:[C]=[C][N][C];58.0284:C([C])([N])=O;67.0408:[C](=[C])[N][C][C];68.0478:[C]1=[C][N][C][N]1;69.0579:[C](=[C])[N][C][C];70.0648:[C](=[C])[N][C][C];71.0679:[C]1=[C][N][C][N]1;80.0494:[C](=[C])N([C])[C][C];82.0647:[C](=[C])N([C])[C][C];83.0695:[C](=[C])N([C])[C][C];84.0797:[C](=[C])N([C])[C][C];85.0397:C([C])([N][C][N])=O;86.0417:C([C])([N][C][N])=O;97.0753:[C]1=[C][N][C]N1[C][C];98.0596:[C](=[C])N([C])C([C])=O;98.092:[C]1=[C][N][C]N1[C][C];99.0623:[C](=[C])N([C])C([C])=O;113.0343:C([C])([N][C][N][C]=O)=O;113.069:[C]1=[C][N][C]N1C([C])=O;114.0428:C([C])([N][C][N][C]=O)=O;115.0864:[C]([C])[N][C][N]C([C])=O;124.0957:[C]1=[C]N([C]N1[C][C])[C][C];125.0663:[C]1=[C]N([C]N1C([C])=O)[C];127.0862:[C](=[C][N][C][C])[N]C([C])=O;128.0694:C([C])([N][C][N]C([C])=O)=O;128.0892:[C]([C])[N][C]N([C])C([C])=O;137.0714:[C]1=[C]N([C]N1C([C])=O)[C][C];138.0543:[C]1=[C]N([C]N1C([C])=O)[C]=O;139.0862:[C]1=[C]N([C]N1C([C])=O)[C][C] 154.07422756 CNP0031955 C7H10N2O2 44.0131:[CNO+H]+H+;56.0128:[C2H3NO-H]+;56.0552:[C3H4N+H]+H+;58.0284:[C2H3NO]+H+;67.0408:[C4H5N]+;68.0478:[C3H4N2]+;69.0579:[C4H5N+H]+H+;70.0648:[C4H5N+2H]+H+;71.0679:[C3H4N2+2H]+H+;80.0494:[C5H7N-H]+;82.0647:[C5H7N]+H+;83.0695:[C5H7N+H]+H+;84.0797:[C5H7N+2H]+H+;85.0397:[C3H5N2O]+;86.0417:[C3H5N2O]+H+;97.0753:[C5H7N2+H]+H+;98.0596:[C5H7NO]+H+;98.092:[C5H7N2+2H]+H+;99.0623:[C5H7NO+H]+H+;113.0343:[C4H5N2O2]+;113.069:[C5H7N2O+H]+H+;114.0428:[C4H5N2O2]+H+;115.0864:[C5H8N2O+2H]+H+;124.0957:[C7H10N2+H]+H+;125.0663:[C6H7N2O+H]+H+;127.0862:[C6H8N2O+2H]+H+;128.0694:[C5H8N2O2]+;128.0892:[C6H9N2O+2H]+H+;137.0714:[C7H10N2O-H]+;138.0543:[C6H7N2O2-H]+;139.0862:[C7H10N2O]+H+ UHFFFAOYSA ZNGLGDQSOCSILT 322.0976482101853 44.0131_3.9;56.0128_7.0;56.0552_3.1;58.0284_26.2;67.0408_2.9;68.0478_11.1;69.0579_2.9;70.0648_573.2;71.0679_18.0;80.0494_8.0;82.0647_507.7;83.0695_26.2;84.0797_5.7;85.0397_132.7;86.0417_7.7;97.0753_8.4;98.0596_72.1;98.092_4.3;99.0623_3.9;113.0343_11.8;113.069_3.6;114.0428_10.8;115.0864_196.5;124.0957_2.8;125.0663_4.9;127.0862_999.0;128.0694_2.6;128.0892_54.0;137.0714_5.1;138.0543_21.3;139.0862_8.8 31 83 128082 128082_CNP0031955 0.8142919164859267
0.6698398551595287 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) 796.0;1191.0;1226.0;2068.0;1573.0;1225.0;2168.0;1673.0;360.0;1325.0;360.0;448.0;743.0;1574.0;348.0;1573.0;1673.0;1773.0;1785.0;1673.0;1585.0;1573.0;448.0;1674.0;1573.0;448.0;1574.0;1685.0;1674.0;1785.0;1774.0;2068.0;348.0;1674.0;1585.0;448.0;1785.0;1226.0 2 43.0544:[C]([C])[C];53.0385:[C]([C])[C][c];56.0552:[c]([C])n[c];57.0455:n([c])[c][n];67.0408:c([C])([c])n[c];68.0478:[c]1[c]n[c]n1;69.0579:[C]([C])[C][c][n];70.0648:[C]([C])[C][c][n];71.0679:[c]([C])n[c][n];79.0205:[C]([C])([C][c])[C]=O;80.0494:[C]([C])[C][c]n[c];81.0327:[C]([C])([C][c])[C]=O;82.0647:[C]([C])[C][c]n[c];83.0695:c1([C])[c]n[c]n1;84.0797:[C]([C])[C]c([c])[n];85.0245:[C]([C][c])C(=O)[O];86.0417:[C]([C])([C])C(=O)[O];97.0753:[C]([C])[C]c([c][n])[n];98.0596:[C]([C])([C][c][n])[C]=O;98.092:[C]([C])[C]c([c][n])[n];99.0623:[C]([C])([C][c][n])[C]=O;99.0912:[C]([C])[C]c([c][n])[n];100.0752:[C]([C])([C][c][n])[C][O];109.0793:[C]([C])[C]c1[c]n[c]n1;110.0343:[C]([C][c][c][n])C(=O)[O];110.0597:[C]([C])([C][c]n[c])[C]=O;110.083:[C]([C])[C]c1[c]n[c]n1;112.0757:[C]([C])([C][c]n[c])[C]=O;113.069:[C]([C])([C][c][c])C(=O)[O];125.0663:[C]([C]c1[c]n[c]n1)[C][O];126.063:[C]([C])([C][c][c][n])C(=O)[O];127.0862:[C]([C])([C][c]n[c][n])[C][O];128.0694:[C]([C])([C][c]n[c])C(=O)[O];128.0892:[C]([C])([C][c]n[c][n])[C][O];136.0741:[C]([C])([C]c1[c]n[c]n1)[C]=O;137.0714:[C]([C])([C]c1[c]n[c]n1)[C]=O;138.0543:[C]([C]c1[c]n[c]n1)C(=O)[O];139.0862:[C]([C])([C]c1[c]n[c]n1)[C][O] 154.07422756 CNP0226071 C7H10N2O2 43.0544:[C3H5+H]+H+;53.0385:[C4H5]+;56.0552:[C3H4N+H]+H+;57.0455:[C2H3N2+H]+H+;67.0408:[C4H5N]+;68.0478:[C3H3N2]+H+;69.0579:[C4H6N]+H+;70.0648:[C4H6N+H]+H+;71.0679:[C3H4N2+2H]+H+;79.0205:[C5H5O-2H]+;80.0494:[C5H7N-H]+;81.0327:[C5H5O]+;82.0647:[C5H7N]+H+;83.0695:[C4H5N2+H]+H+;84.0797:[C5H8N+H]+H+;85.0245:[C4H4O2]+H+;86.0417:[C4H7O2-H]+;97.0753:[C5H8N2]+H+;98.0596:[C5H6NO+H]+H+;98.092:[C5H8N2+H]+H+;99.0623:[C5H6NO+2H]+H+;99.0912:[C5H8N2+2H]+H+;100.0752:[C5H8NO+H]+H+;109.0793:[C6H8N2]+H+;110.0343:[C5H5NO2-H]+;110.0597:[C6H7NO]+H+;110.083:[C6H8N2+H]+H+;112.0757:[C6H7NO+2H]+H+;113.069:[C6H8O2]+H+;125.0663:[C6H7N2O+H]+H+;126.063:[C6H8NO2]+;127.0862:[C6H9N2O+H]+H+;128.0694:[C6H9NO2]+H+;128.0892:[C6H9N2O+2H]+H+;136.0741:[C7H8N2O]+;137.0714:[C7H8N2O]+H+;138.0543:[C6H7N2O2-H]+;139.0862:[C7H10N2O]+H+ UHFFFAOYSA ROVDFZZNEMZWJY 314.12976654093967 43.0544_5.2;53.0385_3.6;56.0552_3.1;57.0455_7.9;67.0408_2.9;68.0478_11.1;69.0579_2.9;70.0648_573.2;71.0679_18.0;79.0205_70.4;80.0494_8.0;81.0327_4.3;82.0647_507.7;83.0695_26.2;84.0797_5.7;85.0245_2.6;86.0417_7.7;97.0753_8.4;98.0596_72.1;98.092_4.3;99.0623_3.9;99.0912_262.0;100.0752_8.5;109.0793_3.6;110.0343_3.9;110.0597_52.4;110.083_3.4;112.0757_10.6;113.069_3.6;125.0663_4.9;126.063_4.1;127.0862_999.0;128.0694_2.6;128.0892_54.0;136.0741_3.1;137.0714_5.1;138.0543_21.3;139.0862_8.8 38 83 128082 128082_CNP0226071 0.8201884212405952
0.6284362029222842 InChI=1S/C7H10N2O2/c1-11-7(10)3-2-6-4-8-5-9-6/h4-5H,2-3H2,1H3,(H,8,9) 1773.0;1203.0;1226.0;2068.0;1574.0;1225.0;2168.0;1573.0;1325.0;843.0;460.0;743.0;1574.0;348.0;1573.0;1673.0;1773.0;1686.0;1574.0;1586.0;1574.0;448.0;1774.0;1585.0;448.0;448.0;1785.0;1968.0;2169.0;2068.0;1303.0;1686.0;1686.0;1968.0;1226.0 2 43.0544:[C][C][c];53.0385:[C][C][c][c];56.0552:[C][C][c][n];57.0455:n([c])[c][n];67.0408:c([C])([c])n[c];68.0478:[c]1[c]n[c]n1;69.0579:[C][C][c]n[c];70.0648:[C][C][c]n[c];71.0679:[c]([C])n[c][n];79.0205:[C]([C][c][c])[C]=O;80.0494:[C][C][c][c]n[c];81.0327:[C]([C][c][c])[C]=O;82.0647:[C][C]c([c])n[c];83.0695:c1([C])[c]n[c]n1;84.0797:[C][C]c([c])n[c];85.0245:[C]([C][c])C(=O)[O];86.0417:[C]([C])C(=O)O[C];97.0753:[C][C]c1[c]n[c]n1;98.0596:[C]([C][c]n[c])[C]=O;99.0623:[C]([C][c][n])[C]O[C];99.0912:[C]([C][c][c])[C]O[C];100.0752:[C]([C][c][n])[C]O[C];109.0793:[C]([C]c1[c]n[c]n1)[C];110.0343:[C]([C][c][c][n])C(=O)[O];110.0597:[C]([C]c([c])n[c])[C]=O;112.0757:[C]([C][c]n[c])[C]O[C];113.069:[C]([C][c][c])C(=O)O[C];125.0663:[C]([C]c1[c]n[c]n1)[C][O];126.063:[C]([C][c][c][n])C(=O)O[C];127.0862:[C]([C][c]n[c][n])[C]O[C];128.0694:[C]([C][c]n[c])C(=O)O[C];128.0892:[C]([C][c]n[c][n])[C]O[C];137.0714:[C]([C]c1[c]n[c]n1)[C]O[C];138.0543:[C]([C]c1[c]n[c]n1)C(=O)[O];139.0862:[C]([C]c1[c]n[c]n1)[C]O[C] 154.07422756 CNP0181741 C7H10N2O2 43.0544:[C3H4+2H]+H+;53.0385:[C4H5]+;56.0552:[C3H5N]+H+;57.0455:[C2H3N2+H]+H+;67.0408:[C4H5N]+;68.0478:[C3H3N2]+H+;69.0579:[C4H6N]+H+;70.0648:[C4H6N+H]+H+;71.0679:[C3H4N2+2H]+H+;79.0205:[C5H4O-H]+;80.0494:[C5H6N]+;81.0327:[C5H4O]+H+;82.0647:[C5H7N]+H+;83.0695:[C4H5N2+H]+H+;84.0797:[C5H7N+2H]+H+;85.0245:[C4H4O2]+H+;86.0417:[C4H7O2-H]+;97.0753:[C5H7N2+H]+H+;98.0596:[C5H5NO+2H]+H+;99.0623:[C5H8NO]+H+;99.0912:[C6H8O+2H]+H+;100.0752:[C5H8NO+H]+H+;109.0793:[C6H6N2+2H]+H+;110.0343:[C5H5NO2-H]+;110.0597:[C6H6NO+H]+H+;112.0757:[C6H9NO]+H+;113.069:[C6H8O2]+H+;125.0663:[C6H7N2O+H]+H+;126.063:[C6H8NO2]+;127.0862:[C6H9N2O+H]+H+;128.0694:[C6H9NO2]+H+;128.0892:[C6H9N2O+2H]+H+;137.0714:[C7H10N2O-H]+;138.0543:[C6H7N2O2-H]+;139.0862:[C7H10N2O]+H+ UHFFFAOYSA YFEPBWKUBQUBKL 294.71300668252496 43.0544_5.2;53.0385_3.6;56.0552_3.1;57.0455_7.9;67.0408_2.9;68.0478_11.1;69.0579_2.9;70.0648_573.2;71.0679_18.0;79.0205_70.4;80.0494_8.0;81.0327_4.3;82.0647_507.7;83.0695_26.2;84.0797_5.7;85.0245_2.6;86.0417_7.7;97.0753_8.4;98.0596_72.1;99.0623_3.9;99.0912_262.0;100.0752_8.5;109.0793_3.6;110.0343_3.9;110.0597_52.4;112.0757_10.6;113.069_3.6;125.0663_4.9;126.063_4.1;127.0862_999.0;128.0694_2.6;128.0892_54.0;137.0714_5.1;138.0543_21.3;139.0862_8.8 35 83 128082 128082_CNP0181741 0.7974690810729961
0.621885069388022 InChI=1S/C7H10N2O2/c1-5-4-6(7(10)11-3)8-9(5)2/h4H,1-3H3 1225.0;1148.0;1022.0;2067.0;1574.0;1225.0;2167.0;1481.0;1021.0;1630.0;843.0;405.0;743.0;1370.0;1121.0;1021.0;1021.0;1121.0;753.0;1470.0;1686.0;1370.0;853.0;1570.0;1021.0;1785.0;1325.0;448.0;1968.0;1303.0;1326.0;1482.0;1965.0;1325.0;1326.0 2 53.0385:[c]([C])[c][c];56.0128:[C]([c][n])=O;56.0552:[c]([C])n[C];57.0455:[c]([C])n[n];67.0408:[c]([C])[c][c][n];68.0478:c([C])([c])n[C];69.0579:c([C])([c])n[C];70.0648:c([C])([c])n[C];71.0679:c([C])([c])n[C];79.0205:c1([C])[c][c]nn1;80.0494:c([C])([c][c])n[C];81.0327:[c]([C])[c][c][C]=O;82.0647:c([C])([c][c])n[C];83.0695:c1([C])[c][c]nn1;84.0797:c([C])([c][c])n[C];85.0245:C([c][n])(=O)O[C];85.0397:[C]([c]nn[C])=O;86.0417:[c]([c])C(=O)O[C];97.0753:c1([C])[c][c]nn1[C];99.0623:[C]([c]nn[C])O[C];109.0793:c1([C])[c]c([C])nn1[C];110.0343:[c]([C])[c][c]C(=O)O[C];110.0597:c([C])([c][c][C]=O)n[C];112.0757:[c]([C])[c]c([C]O[C])[n];113.0343:C([c]nn[C])(=O)O[C];113.069:[c]([C])[c][c]C(=O)O[C];114.0428:C([c]nn[C])(=O)O[C];125.0663:c1([C])[c]c([C]O[C])nn1;126.063:[c]([C])[c]c(C(=O)O[C])[n];127.0862:[c]([C])n([C])n[c][C]O[C];128.0694:c([c])(C(=O)O[C])nn[C];128.0892:[c]([C])n([C])n[c][C]O[C];137.0714:c1([C])[c]c([C]O[C])nn1[C];138.0543:c1([C])[c]c(C(=O)O[C])nn1;139.0862:c1([C])[c]c([C]O[C])nn1[C] 154.07422756 CNP0041377 C7H10N2O2 53.0385:[C4H4]+H+;56.0128:[C2NO+H]+H+;56.0552:[C3H6N]+;57.0455:[C2H3N2+H]+H+;67.0408:[C4H4N]+H+;68.0478:[C4H7N-H]+;69.0579:[C4H7N]+;70.0648:[C4H7N]+H+;71.0679:[C4H7N+H]+H+;79.0205:[C4H4N2-H]+;80.0494:[C5H7N-H]+;81.0327:[C5H3O+H]+H+;82.0647:[C5H7N]+H+;83.0695:[C4H4N2+2H]+H+;84.0797:[C5H7N+2H]+H+;85.0245:[C3H3NO2]+;85.0397:[C3H2N2O+2H]+H+;86.0417:[C4H4O2+H]+H+;97.0753:[C5H7N2+H]+H+;99.0623:[C4H6N2O]+H+;109.0793:[C6H6N2+2H]+H+;110.0343:[C6H7O2-H]+;110.0597:[C6H6NO+H]+H+;112.0757:[C6H7NO+2H]+H+;113.0343:[C4H6N2O2-H]+;113.069:[C6H7O2+H]+H+;114.0428:[C4H6N2O2]+;125.0663:[C6H7N2O+H]+H+;126.063:[C6H7NO2]+H+;127.0862:[C6H9N2O+H]+H+;128.0694:[C5H7N2O2]+H+;128.0892:[C6H9N2O+2H]+H+;137.0714:[C7H10N2O-H]+;138.0543:[C6H7N2O2-H]+;139.0862:[C7H10N2O]+H+ UHFFFAOYSA WOBRRDCECRRRGS 291.64077078637007 53.0385_3.6;56.0128_7.0;56.0552_3.1;57.0455_7.9;67.0408_2.9;68.0478_11.1;69.0579_2.9;70.0648_573.2;71.0679_18.0;79.0205_70.4;80.0494_8.0;81.0327_4.3;82.0647_507.7;83.0695_26.2;84.0797_5.7;85.0245_2.6;85.0397_132.7;86.0417_7.7;97.0753_8.4;99.0623_3.9;109.0793_3.6;110.0343_3.9;110.0597_52.4;112.0757_10.6;113.0343_11.8;113.069_3.6;114.0428_10.8;125.0663_4.9;126.063_4.1;127.0862_999.0;128.0694_2.6;128.0892_54.0;137.0714_5.1;138.0543_21.3;139.0862_8.8 35 83 128082 128082_CNP0041377 0.7849523118578543
0.5836135988249762 InChI=1S/C7H10N2O2/c1-5-4-6(2)9(8-5)7(10)11-3/h4H,1-3H3 1225.0;1482.0;1191.0;1370.0;2067.0;1574.0;1225.0;2167.0;1865.0;1121.0;1630.0;843.0;1765.0;448.0;743.0;1482.0;1965.0;1370.0;1470.0;1570.0;1730.0;753.0;1122.0;1022.0;853.0;1527.0;1369.0;1785.0;405.0;1764.0;1864.0;1964.0;1303.0;1482.0;1325.0;2068.0 2 44.0131:[n][C]=O;53.0385:[c][c][c][C];56.0128:[n][C]O[C];56.0552:c([C])([c])[n];57.0455:[c]([C])n[n];58.0284:[n][C]O[C];60.0085:[n]C(=O)[O];60.0393:[n][C]O[C];67.0408:[c]([c][c][C])[n];68.0478:[c]([c][c][C])[n];69.0579:[c]([c][c][C])[n];71.0679:c([C])([c])n[n];79.0205:[c]1[c]c([C])nn1;80.0494:c([C])([c][c][C])[n];82.0647:c([C])([c][c][C])[n];83.0695:[c]1[c]c([C])nn1;84.0797:[c]([C])[c]c([C])[n];85.0245:n([c])C(=O)O[C];85.0397:[c]([C])nn[C]=O;97.0753:c1([C])[c]c([C])nn1;98.0596:c([C])([c])n[C]O[C];99.0623:c([C])([c])n[C]O[C];100.0752:c([C])([c])n[C]O[C];109.0793:c1([C])[c]c([C])n([C])n1;110.0597:[c]([C])[c]c([C])n[C]=O;113.0343:[c]([C])nnC(=O)O[C];113.069:c([C])([c])n([C]O[C])[n];114.0428:[c]([C])nnC(=O)O[C];125.0663:[c]1[c]c([C])n([C]O[C])n1;126.063:[c][c]c([C])nC(=O)O[C];127.0862:[c]([C])nn([c][C])[C]O[C];128.0694:c([C])([c])n(C(=O)O[C])[n];128.0892:[c]([C])nn([c][C])[C]O[C];137.0714:c1([C])[c]c([C])n([C]O[C])n1;138.0543:[c]1[c]c([C])n(C(=O)O[C])n1;139.0862:c1([C])[c]c([C])n([C]O[C])n1 154.07422756 CNP0064291 C7H10N2O2 44.0131:[CNO+H]+H+;53.0385:[C4H4]+H+;56.0128:[C2H3NO-H]+;56.0552:[C3H4N+H]+H+;57.0455:[C2H3N2+H]+H+;58.0284:[C2H3NO]+H+;60.0085:[CNO2+H]+H+;60.0393:[C2H3NO+2H]+H+;67.0408:[C4H4N]+H+;68.0478:[C4H4N+H]+H+;69.0579:[C4H4N+2H]+H+;71.0679:[C3H4N2+2H]+H+;79.0205:[C4H4N2-H]+;80.0494:[C5H7N-H]+;82.0647:[C5H7N]+H+;83.0695:[C4H4N2+2H]+H+;84.0797:[C5H7N+2H]+H+;85.0245:[C3H3NO2]+;85.0397:[C3H2N2O+2H]+H+;97.0753:[C5H7N2+H]+H+;98.0596:[C5H7NO]+H+;99.0623:[C5H7NO+H]+H+;100.0752:[C5H7NO+2H]+H+;109.0793:[C6H6N2+2H]+H+;110.0597:[C6H6NO+H]+H+;113.0343:[C4H6N2O2-H]+;113.069:[C5H7N2O+H]+H+;114.0428:[C4H6N2O2]+;125.0663:[C6H7N2O+H]+H+;126.063:[C6H7NO2]+H+;127.0862:[C6H9N2O+H]+H+;128.0694:[C5H7N2O2]+H+;128.0892:[C6H9N2O+2H]+H+;137.0714:[C7H10N2O-H]+;138.0543:[C6H7N2O2-H]+;139.0862:[C7H10N2O]+H+ UHFFFAOYSA HUEYZDMZZGVKRW 273.6928866457872 44.0131_3.9;53.0385_3.6;56.0128_7.0;56.0552_3.1;57.0455_7.9;58.0284_26.2;60.0085_2.9;60.0393_3.6;67.0408_2.9;68.0478_11.1;69.0579_2.9;71.0679_18.0;79.0205_70.4;80.0494_8.0;82.0647_507.7;83.0695_26.2;84.0797_5.7;85.0245_2.6;85.0397_132.7;97.0753_8.4;98.0596_72.1;99.0623_3.9;100.0752_8.5;109.0793_3.6;110.0597_52.4;113.0343_11.8;113.069_3.6;114.0428_10.8;125.0663_4.9;126.063_4.1;127.0862_999.0;128.0694_2.6;128.0892_54.0;137.0714_5.1;138.0543_21.3;139.0862_8.8 36 83 128082 128082_CNP0064291 0.7666654529069524
0.5506649738179371 InChI=1S/C7H10N2O2/c1-2-11-7(10)3-6-4-8-5-9-6/h4-5H,2-3H2,1H3,(H,8,9) 1685.0;1191.0;1226.0;2068.0;1225.0;2168.0;1673.0;1325.0;843.0;448.0;743.0;1574.0;348.0;1674.0;1774.0;1773.0;2168.0;448.0;1573.0;448.0;1969.0;1786.0;1785.0;2169.0;2068.0;1586.0;1969.0;1968.0;1585.0;1226.0 2 56.0552:[c]([C])n[c];57.0455:n([c])[c][n];67.0408:c([C])([c])n[c];68.0478:[c]1[c]n[c]n1;69.0579:c([C])([c])n[c];70.0648:c([C])([c])n[c];71.0679:[c]([C])n[c][n];81.0327:[C]([C])O[C][C][c];83.0695:c1([C])[c]n[c]n1;85.0245:[c][C]C(=O)O[C];86.0417:[C]([C])OC([C])=O;97.0753:[C]([C])O[C][C][c][c];98.0596:c([C][C]=O)([c])n[c];99.0623:[c]([C][C]=O)n[c][n];99.0912:[C]([C])O[C][C][c][c];100.0752:[C]([C])O[C][C][c][n];110.0343:[c]([C]C(=O)[O])[c]n[c];110.0597:[C]([C])O[C][C][c][c][n];112.0757:[C]([C])O[C][C][c]n[c];113.0343:[c]([C]C(=O)[O])n[c][n];113.069:[C]([C])OC([C][c][c])=O;114.0428:[c]([C]C(=O)[O])n[c][n];125.0663:c1([C][C]O[C])[c]n[c]n1;126.063:[C]([C])OC([C][c][c][n])=O;127.0862:[C]([C])O[C][C][c]n[c][n];128.0694:[C]([C])OC([C][c]n[c])=O;128.0892:[C]([C])O[C][C][c]n[c][n];137.0714:[C]([C])O[C][C]c1[c]n[c]n1;138.0543:c1([C]C(=O)O[C])[c]n[c]n1;139.0862:[C]([C])O[C][C]c1[c]n[c]n1 154.07422756 CNP0326437 C7H10N2O2 56.0552:[C3H4N+H]+H+;57.0455:[C2H3N2+H]+H+;67.0408:[C4H5N]+;68.0478:[C3H3N2]+H+;69.0579:[C4H5N+H]+H+;70.0648:[C4H5N+2H]+H+;71.0679:[C3H4N2+2H]+H+;81.0327:[C5H7O-2H]+;83.0695:[C4H5N2+H]+H+;85.0245:[C4H4O2]+H+;86.0417:[C4H7O2-H]+;97.0753:[C6H8O]+H+;98.0596:[C5H5NO+2H]+H+;99.0623:[C4H4N2O+2H]+H+;99.0912:[C6H8O+2H]+H+;100.0752:[C5H8NO+H]+H+;110.0343:[C5H4NO2]+;110.0597:[C6H8NO]+;112.0757:[C6H9NO]+H+;113.0343:[C4H4N2O2]+H+;113.069:[C6H8O2]+H+;114.0428:[C4H4N2O2+H]+H+;125.0663:[C6H7N2O+H]+H+;126.063:[C6H8NO2]+;127.0862:[C6H9N2O+H]+H+;128.0694:[C6H9NO2]+H+;128.0892:[C6H9N2O+2H]+H+;137.0714:[C7H10N2O-H]+;138.0543:[C6H7N2O2-H]+;139.0862:[C7H10N2O]+H+ UHFFFAOYSA SCAZVAQQRCZSRZ 258.2412174123386 56.0552_3.1;57.0455_7.9;67.0408_2.9;68.0478_11.1;69.0579_2.9;70.0648_573.2;71.0679_18.0;81.0327_4.3;83.0695_26.2;85.0245_2.6;86.0417_7.7;97.0753_8.4;98.0596_72.1;99.0623_3.9;99.0912_262.0;100.0752_8.5;110.0343_3.9;110.0597_52.4;112.0757_10.6;113.0343_11.8;113.069_3.6;114.0428_10.8;125.0663_4.9;126.063_4.1;127.0862_999.0;128.0694_2.6;128.0892_54.0;137.0714_5.1;138.0543_21.3;139.0862_8.8 30 83 128082 128082_CNP0326437 0.7539898829699968
0.4897589848726883 InChI=1S/C7H10N2O2/c1-4-6(7(10)11)5(2)9(3)8-4/h1-3H3,(H,10,11) 1630.0;1148.0;1022.0;1225.0;1021.0;360.0;1630.0;360.0;405.0;743.0;1785.0;1369.0;1369.0;1469.0;1569.0;1225.0;1773.0;1370.0;1470.0;1529.0;1225.0;1325.0;853.0;1581.0;1224.0;1864.0;1324.0;1964.0;348.0;1326.0;1582.0;448.0;1965.0;1530.0;1326.0 2 56.0552:[c]([C])n[C];57.0455:[c]([C])n[n];63.9968:[c]([C])[c][C]=O;67.0408:c([C])([c])n[C];68.0478:c([C])([c])n[C];69.0579:c([C])([c])n[C];70.0648:c([C])([c])n[C];71.0679:[c]([C])nn[C];79.0205:c([C])([c])n([C])[n];80.0494:c([C])([c][c][C])[n];82.0647:c([C])([c][c][C])[n];83.0695:[c]([C])nn[c][C];85.0245:[c]([C])[c]C(=O)[O];86.0417:[c]([C])[c]C(=O)[O];97.0753:c1([C])[c]c([C])nn1;98.0596:c([C])([c][C]=O)n[C];98.092:[c]([C])nn([C])[c][C];99.0623:c([C])([c][C][O])n[C];99.0912:[c]([C])nn([C])[c][C];100.0752:c([C])([c][C][O])n[C];109.0793:c1([C])[c]c([C])n([C])n1;110.0343:[c]([C])c([c][C])C(=O)[O];110.0597:c([C])(c([c][C])[C]=O)[n];110.083:c1([C])[c]c([C])n([C])n1;112.0757:c([C])(c([c][C])[C][O])[n];113.0343:c([C])([c]C(=O)[O])n[n];113.069:[c]([C])c([c][C])C(=O)[O];114.0428:c([C])([c]C(=O)[O])n[n];125.0663:c1([C])c(c([C])nn1)[C][O];126.063:c([C])(c([c][C])C(=O)[O])[n];128.0694:c([C])([c]C(=O)[O])n([C])[n];136.0741:c1([C])c(c([C])n([C])n1)[C]=O;137.0714:c1([C])c(c([C])n([C])n1)[C]=O;138.0543:c1([C])c(c([C])nn1)C(=O)[O];139.0862:c1([C])c(c([C])n([C])n1)[C][O] 154.07422756 CNP0432021 C7H10N2O2 56.0552:[C3H6N]+;57.0455:[C2H3N2+H]+H+;63.9968:[C4H2O-2H]+;67.0408:[C4H5N]+;68.0478:[C4H5N]+H+;69.0579:[C4H5N+H]+H+;70.0648:[C4H5N+2H]+H+;71.0679:[C3H6N2]+H+;79.0205:[C4H5N2-2H]+;80.0494:[C5H6N]+;82.0647:[C5H6N+H]+H+;83.0695:[C4H6N2]+H+;85.0245:[C4H4O2]+H+;86.0417:[C4H4O2+H]+H+;97.0753:[C5H6N2+2H]+H+;98.0596:[C5H5NO+2H]+H+;98.092:[C5H9N2]+H+;99.0623:[C5H7NO+H]+H+;99.0912:[C5H9N2+H]+H+;100.0752:[C5H7NO+2H]+H+;109.0793:[C6H8N2]+H+;110.0343:[C6H7O2-H]+;110.0597:[C6H5NO+2H]+H+;110.083:[C6H8N2+H]+H+;112.0757:[C6H7NO+2H]+H+;113.0343:[C4H4N2O2]+H+;113.069:[C6H7O2+H]+H+;114.0428:[C4H4N2O2+H]+H+;125.0663:[C6H7N2O+H]+H+;126.063:[C6H7NO2]+H+;128.0694:[C5H7N2O2]+H+;136.0741:[C7H8N2O]+;137.0714:[C7H8N2O]+H+;138.0543:[C6H7N2O2-H]+;139.0862:[C7H10N2O]+H+ UHFFFAOYSA NOIOGQJFLIPRBI 229.6785931657424 56.0552_3.1;57.0455_7.9;63.9968_7.0;67.0408_2.9;68.0478_11.1;69.0579_2.9;70.0648_573.2;71.0679_18.0;79.0205_70.4;80.0494_8.0;82.0647_507.7;83.0695_26.2;85.0245_2.6;86.0417_7.7;97.0753_8.4;98.0596_72.1;98.092_4.3;99.0623_3.9;99.0912_262.0;100.0752_8.5;109.0793_3.6;110.0343_3.9;110.0597_52.4;110.083_3.4;112.0757_10.6;113.0343_11.8;113.069_3.6;114.0428_10.8;125.0663_4.9;126.063_4.1;128.0694_2.6;136.0741_3.1;137.0714_5.1;138.0543_21.3;139.0862_8.8 35 83 128082 128082_CNP0432021 0.7172186652689579
1.0 InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3 1225.0;1574.0;1969.0;653.0;753.0;1326.0;348.0;348.0;448.0;2167.0;843.0;305.0;743.0;305.0 2 39.0229:[c][c][c];51.0223:[c]([c][c])[c];65.0382:[c]([c][c])[c][C];66.0337:[c]1[c][c]n[c]1;67.0411:[c]1[c][c]n[c]1;79.0211:[c]([c][c])[c][C]=O;80.0493:[c]1[c][c]n([C])[c]1;81.0503:[c]1[c][c]n([C])[c]1;82.0651:[c]1[c][c]n([C])[c]1;83.0681:c([c])([C])n([C])[c];92.0491:[c]1[c][c]n([C])c1[C];94.029:[c]1[c][c]nc1[C]=O;94.0606:[c]1[c][c]n([C])c1[C];95.034:[c]1[c][c]nc1[C]=O 109.052763844 CNP0330162 C6H7NO 39.0229:[C3H3]+;51.0223:[C4H3]+;65.0382:[C5H4]+H+;66.0337:[C4H3N]+H+;67.0411:[C4H3N+H]+H+;79.0211:[C5H4O-H]+;80.0493:[C5H6N]+;81.0503:[C5H6N]+H+;82.0651:[C5H6N+H]+H+;83.0681:[C5H6N+2H]+H+;92.0491:[C6H7N-H]+;94.029:[C5H4NO]+;94.0606:[C6H7N]+H+;95.034:[C5H4NO]+H+ UHFFFAOYSA OUKQTRFCDKSEPL 526.1127777046361 39.0229_28.3;51.0223_23.3;65.0382_80.8;66.0337_24.1;67.0411_299.7;79.0211_91.6;80.0493_516.2;81.0503_49.1;82.0651_999.0;83.0681_83.3;92.0491_308.0;94.029_141.5;94.0606_23.3;95.034_25.0 14 23 85 85_CNP0330162 0.953682383825212
0.9858940937204012 InChI=1S/C6H7NO/c1-5-2-3-6(4-8)7-5/h2-4,7H,1H3 1325.0;1968.0;1574.0;696.0;796.0;1574.0;348.0;348.0;448.0;2167.0;843.0;348.0;743.0;348.0 2 39.0229:[c]([C])[c];51.0223:[c]([c])[c][C];65.0382:[c]([c][c][C])[c];66.0337:[c]1[c][c]n[c]1;67.0411:[c]1[c][c]n[c]1;79.0211:[c]([c][c])[c][C]=O;80.0493:[c]1[c]c([C])n[c]1;81.0503:[c]1[c]c([C])n[c]1;82.0651:[c]1[c]c([C])n[c]1;83.0681:[c]([C])nc([c])[C];92.0491:[c]1[c]c([C])nc1[C];94.029:[c]1[c][c]nc1[C]=O;94.0606:[c]1[c]c([C])nc1[C];95.034:[c]1[c][c]nc1[C]=O 109.052763844 CNP0263778 C6H7NO 39.0229:[C3H4-H]+;51.0223:[C4H3]+;65.0382:[C5H5]+;66.0337:[C4H3N]+H+;67.0411:[C4H3N+H]+H+;79.0211:[C5H3O]+;80.0493:[C5H6N]+;81.0503:[C5H6N]+H+;82.0651:[C5H6N+H]+H+;83.0681:[C5H6N+2H]+H+;92.0491:[C6H7N-H]+;94.029:[C5H4NO]+;94.0606:[C6H7N]+H+;95.034:[C5H4NO]+H+ UHFFFAOYSA LFWLUDLUCDRDAF 518.6914801698351 39.0229_28.3;51.0223_23.3;65.0382_80.8;66.0337_24.1;67.0411_299.7;79.0211_91.6;80.0493_516.2;81.0503_49.1;82.0651_999.0;83.0681_83.3;92.0491_308.0;94.029_141.5;94.0606_23.3;95.034_25.0 14 23 85 85_CNP0263778 0.9600483705395338
0.9204149360850016 InChI=1S/C6H7NO/c1-5-4-6(8)2-3-7-5/h2-4H,1H3,(H,7,8) 753.0;1496.0;1660.0;1044.0;1044.0;958.0;796.0;696.0;696.0;1017.0;796.0;843.0;348.0;743.0;348.0 2 39.0229:[c]([C])[c];51.0223:[c]([C])[c][c];65.0382:[c]([C])[c][c][c];66.0337:[c]([c])n[c][c];67.0411:[c]([c])n[c][c];79.0211:[c][c]c([c][c])=O;80.0493:[c]([c])nc([C])[c];81.0503:[c]([c])nc([C])[c];82.0651:[c]([c])nc([C])[c];83.0488:[c]([C])[c]c([c])=O;83.0681:[c]([c])nc([C])[c];92.0491:[c]1[c][c][c]c([C])n1;94.029:[c]1[c]c([c][c]n1)=O;94.0606:[c]1[c][c][c]c([C])n1;95.034:[c]1[c]c([c][c]n1)=O 109.052763844 CNP0308761 C6H7NO 39.0229:[C3H4-H]+;51.0223:[C4H4-H]+;65.0382:[C5H5]+;66.0337:[C4H4N]+;67.0411:[C4H4N]+H+;79.0211:[C5H3O]+;80.0493:[C5H7N-H]+;81.0503:[C5H7N]+;82.0651:[C5H7N]+H+;83.0488:[C5H5O+H]+H+;83.0681:[C5H7N+H]+H+;92.0491:[C6H7N-H]+;94.029:[C5H4NO]+;94.0606:[C6H7N]+H+;95.034:[C5H4NO]+H+ UHFFFAOYSA KZDSIZCJICMHJW 484.2420586645152 39.0229_28.3;51.0223_23.3;65.0382_80.8;66.0337_24.1;67.0411_299.7;79.0211_91.6;80.0493_516.2;81.0503_49.1;82.0651_999.0;83.0488_79.1;83.0681_83.3;92.0491_308.0;94.029_141.5;94.0606_23.3;95.034_25.0 15 23 85 85_CNP0308761 0.9268226190371128
0.8265236452346489 InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8) 1324.0;1573.0;1325.0;1325.0;1225.0;808.0;1674.0;1225.0;1225.0;1325.0;1225.0;360.0;348.0;348.0 2 39.0229:[c]([C])[c];51.0223:[c][c][c][c];65.0382:[c][c]c([C])[c];66.0337:c([C])([c])[c][n];67.0411:c([C])([c])[c][n];75.0099:[c]1[c][c][c]n[c]1;79.0211:[c]([c][c][c])[c][O];80.0493:[c][c]c([C])[c][n];81.0503:[c][c]c([C])[c][n];82.0651:[c][c]c([C])[c][n];83.0488:[c]([c][c][C])[c][O];92.0491:[c]1[c]c([C])[c]n[c]1;94.029:[c]1[c][c][c]nc1[O];95.034:[c]1[c][c][c]nc1[O] 109.052763844 CNP0085670 C6H7NO 39.0229:[C3H4-H]+;51.0223:[C4H3]+;65.0382:[C5H6-H]+;66.0337:[C4H5N-H]+;67.0411:[C4H5N]+;75.0099:[C5H2N-H]+;79.0211:[C5H4O-H]+;80.0493:[C5H6N]+;81.0503:[C5H6N]+H+;82.0651:[C5H6N+H]+H+;83.0488:[C5H6O]+H+;92.0491:[C6H5N]+H+;94.029:[C5H4NO]+;95.034:[C5H4NO]+H+ UHFFFAOYSA SOHMZGMHXUQHGE 434.8446508329624 39.0229_28.3;51.0223_23.3;65.0382_80.8;66.0337_24.1;67.0411_299.7;75.0099_48.3;79.0211_91.6;80.0493_516.2;81.0503_49.1;82.0651_999.0;83.0488_79.1;92.0491_308.0;94.029_141.5;95.034_25.0 14 23 85 85_CNP0085670 0.9048416982223352
0.8249459682460891 InChI=1S/C6H7NO/c1-5-6(8)3-2-4-7-5/h2-4,8H,1H3 1225.0;1585.0;1585.0;1324.0;1224.0;808.0;1674.0;1224.0;1224.0;1324.0;1225.0;360.0;348.0;348.0 2 39.0229:[c][c][c];51.0223:[c]([C])[c][c];65.0382:[c]([c])[c][c][C];66.0337:[c]([c])n[c][C];67.0411:[c]([c])n[c][C];75.0099:[c]1[c][c]n[c][c]1;79.0211:[c]([c][c])c([c])[O];80.0493:[c][c][c]n[c][C];81.0503:[c][c][c]n[c][C];82.0651:[c][c][c]n[c][C];83.0488:[c]([c])c([c][C])[O];92.0491:[c]1[c][c]nc([C])[c]1;94.029:[c]1[c][c]n[c]c1[O];95.034:[c]1[c][c]n[c]c1[O] 109.052763844 CNP0418507 C6H7NO 39.0229:[C3H3]+;51.0223:[C4H3]+;65.0382:[C5H4]+H+;66.0337:[C4H5N-H]+;67.0411:[C4H5N]+;75.0099:[C5H2N-H]+;79.0211:[C5H4O-H]+;80.0493:[C5H6N]+;81.0503:[C5H6N]+H+;82.0651:[C5H6N+H]+H+;83.0488:[C5H6O]+H+;92.0491:[C6H5N]+H+;94.029:[C5H4NO]+;95.034:[C5H4NO]+H+ UHFFFAOYSA AQSRRZGQRFFFGS 434.0146148101904 39.0229_28.3;51.0223_23.3;65.0382_80.8;66.0337_24.1;67.0411_299.7;75.0099_48.3;79.0211_91.6;80.0493_516.2;81.0503_49.1;82.0651_999.0;83.0488_79.1;92.0491_308.0;94.029_141.5;95.034_25.0 14 23 85 85_CNP0418507 0.8795392327806166
0.8247669663545302 InChI=1S/C6H7NO/c1-5-2-6(8)4-7-3-5/h2-4,8H,1H3 1324.0;1584.0;1585.0;1324.0;1224.0;808.0;1674.0;1224.0;1224.0;1324.0;1225.0;360.0;348.0;348.0 2 39.0229:[c]([C])[c];51.0223:[c]([C])[c][c];65.0382:[c]([C])[c][c][c];66.0337:[c]([C])[c]n[c];67.0411:[c]([C])[c]n[c];75.0099:[c]1[c][c][c]n[c]1;79.0211:[c]([c]c([c])[O])[c];80.0493:c([C])([c])[c]n[c];81.0503:c([C])([c])[c]n[c];82.0651:c([C])([c])[c]n[c];83.0488:[c]([C])[c]c([c])[O];92.0491:c1([C])[c][c][c]n[c]1;94.029:[c]1[c]c([c]n[c]1)[O];95.034:[c]1[c]c([c]n[c]1)[O] 109.052763844 CNP0135310 C6H7NO 39.0229:[C3H4-H]+;51.0223:[C4H3]+;65.0382:[C5H4]+H+;66.0337:[C4H5N-H]+;67.0411:[C4H5N]+;75.0099:[C5H2N-H]+;79.0211:[C5H4O-H]+;80.0493:[C5H6N]+;81.0503:[C5H6N]+H+;82.0651:[C5H6N+H]+H+;83.0488:[C5H6O]+H+;92.0491:[C6H5N]+H+;94.029:[C5H4NO]+;95.034:[C5H4NO]+H+ UHFFFAOYSA RYJNCIGFPWGVPA 433.920439627808 39.0229_28.3;51.0223_23.3;65.0382_80.8;66.0337_24.1;67.0411_299.7;75.0099_48.3;79.0211_91.6;80.0493_516.2;81.0503_49.1;82.0651_999.0;83.0488_79.1;92.0491_308.0;94.029_141.5;95.034_25.0 14 23 85 85_CNP0135310 0.9063622717499733
0.8247633046243474 InChI=1S/C6H7NO/c1-5-2-3-6(8)4-7-5/h2-4,8H,1H3 1325.0;1585.0;1585.0;1324.0;1224.0;808.0;1674.0;1224.0;1224.0;1324.0;1225.0;360.0;348.0;348.0 2 39.0229:[c]([C])[c];51.0223:[c]([c])[c][c];65.0382:[c]([c][c][C])[c];66.0337:c([C])([c])n[c];67.0411:c([C])([c])n[c];75.0099:[c]1[c][c]n[c][c]1;79.0211:[c]([c][c])c([c])[O];80.0493:[c][c]c([C])n[c];81.0503:[c][c]c([C])n[c];82.0651:[c][c]c([C])n[c];83.0488:[c]([c][c][C])[c][O];92.0491:[c]1[c]c([C])n[c][c]1;94.029:[c]1[c][c]n[c]c1[O];95.034:[c]1[c][c]n[c]c1[O] 109.052763844 CNP0164492 C6H7NO 39.0229:[C3H4-H]+;51.0223:[C4H2]+H+;65.0382:[C5H4]+H+;66.0337:[C4H5N-H]+;67.0411:[C4H5N]+;75.0099:[C5H2N-H]+;79.0211:[C5H4O-H]+;80.0493:[C5H6N]+;81.0503:[C5H6N]+H+;82.0651:[C5H6N+H]+H+;83.0488:[C5H6O]+H+;92.0491:[C6H5N]+H+;94.029:[C5H4NO]+;95.034:[C5H4NO]+H+ UHFFFAOYSA DHLUJPLHLZJUBW 433.9185131447704 39.0229_28.3;51.0223_23.3;65.0382_80.8;66.0337_24.1;67.0411_299.7;75.0099_48.3;79.0211_91.6;80.0493_516.2;81.0503_49.1;82.0651_999.0;83.0488_79.1;92.0491_308.0;94.029_141.5;95.034_25.0 14 23 85 85_CNP0164492 0.8792682459186144
0.8195157969445698 InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3 1225.0;1574.0;1968.0;348.0;348.0;1574.0;1191.0;1291.0;2067.0;1325.0;2167.0;843.0;348.0;743.0;348.0 2 39.0229:[c][c][c];51.0223:[c]([c][c])[c];65.0382:[c]([c])[c][C][C];66.0337:[c]1[c][c]n[c]1;67.0411:[c]1[c][c]n[c]1;79.0211:[c]([c][c])[c][C]=O;80.0493:[c]1[c][c]nc1[C];81.0503:[c]1[c][c]nc1[C];82.0651:[C]([C])c([c])n[c];83.0488:[c]([c])[c]C([C])=O;83.0681:[C]([C])c([c])n[c];92.0491:[c]1[c][c]nc1[C][C];94.029:[c]1[c][c]nc1[C]=O;94.0606:[c]1[c][c]nc1[C][C];95.034:[c]1[c][c]nc1[C]=O 109.052763844 CNP0200282 C6H7NO 39.0229:[C3H3]+;51.0223:[C4H3]+;65.0382:[C5H5]+;66.0337:[C4H4N]+;67.0411:[C4H4N]+H+;79.0211:[C5H3O]+;80.0493:[C5H4N+H]+H+;81.0503:[C5H4N+2H]+H+;82.0651:[C5H6N+H]+H+;83.0488:[C5H5O+H]+H+;83.0681:[C5H6N+2H]+H+;92.0491:[C6H7N-H]+;94.029:[C5H4NO]+;94.0606:[C6H7N]+H+;95.034:[C5H4NO]+H+ UHFFFAOYSA IGJQUJNPMOYEJY 431.1577323033361 39.0229_28.3;51.0223_23.3;65.0382_80.8;66.0337_24.1;67.0411_299.7;79.0211_91.6;80.0493_516.2;81.0503_49.1;82.0651_999.0;83.0488_79.1;83.0681_83.3;92.0491_308.0;94.029_141.5;94.0606_23.3;95.034_25.0 15 23 85 85_CNP0200282 0.8656770271711869
0.7399894924429181 InChI=1S/C6H7NO/c1-6(8)7-4-2-3-5-7/h2-5H,1H3 1225.0;348.0;1326.0;743.0;348.0;305.0;305.0;1191.0;1291.0;2067.0;2167.0;843.0 2 39.0229:[c]([c])[c];51.0223:[c]([c][c])[c];66.0337:[c]1[c][c]n[c]1;67.0411:[c]1[c][c]n[c]1;80.0493:[c]1[c][c]n([c]1)[C];81.0503:[c]1[c][c]n([c]1)[C];82.0651:[c]([c])n([c])[C][C];83.0681:[c]([c])n([c])[C][C];92.0491:[c]1[c][c]n([c]1)[C][C];94.029:[c]1[c][c]n([c]1)[C]=O;94.0606:[c]1[c][c]n([c]1)[C][C];95.034:[c]1[c][c]n([c]1)[C]=O 109.052763844 CNP0238192 C6H7NO 39.0229:[C3H3]+;51.0223:[C4H4-H]+;66.0337:[C4H4N]+;67.0411:[C4H4N]+H+;80.0493:[C5H4N+H]+H+;81.0503:[C5H4N+2H]+H+;82.0651:[C5H6N+H]+H+;83.0681:[C5H6N+2H]+H+;92.0491:[C6H7N-H]+;94.029:[C5H4NO]+;94.0606:[C6H7N]+H+;95.034:[C5H4NO]+H+ UHFFFAOYSA OMYOJDLCFAUIHN 389.3179273413875 39.0229_28.3;51.0223_23.3;66.0337_24.1;67.0411_299.7;80.0493_516.2;81.0503_49.1;82.0651_999.0;83.0681_83.3;92.0491_308.0;94.029_141.5;94.0606_23.3;95.034_25.0 12 23 85 85_CNP0238192 0.7994853730953498
0.6581874136008942 InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 1224.0;1324.0;1324.0;1629.0;1324.0;1224.0;1529.0;1224.0;1224.0;1324.0;1324.0;360.0 2 39.0229:[c]([c])[c];51.0223:[c]([c][c])[c];65.0382:[c]([c][c][c])[c];66.0337:[c][c][c][c][N];67.0411:[c][c][c][c][N];79.0211:[c]([c])c([c][c])[O];80.0493:[c]([c][c][c][N])[c];81.0503:[c]([c][c][c][N])[c];82.0651:[c]([c][c][c][N])[c];83.0488:[c]([c][c])[c][c][O];92.0491:[c]1[c][c]c([c][c]1)[N];95.034:[c]([c])c(c([c])[N])[O] 109.052763844 CNP0115137 C6H7NO 39.0229:[C3H3]+;51.0223:[C4H4-H]+;65.0382:[C5H3+H]+H+;66.0337:[C4H5N-H]+;67.0411:[C4H5N]+;79.0211:[C5H3O]+;80.0493:[C5H6N]+;81.0503:[C5H6N]+H+;82.0651:[C5H6N+H]+H+;83.0488:[C5H5O+H]+H+;92.0491:[C6H5N]+H+;95.034:[C5H6NO-H]+ UHFFFAOYSA CDAWCLOXVUBKRW 346.2808084197966 39.0229_28.3;51.0223_23.3;65.0382_80.8;66.0337_24.1;67.0411_299.7;79.0211_91.6;80.0493_516.2;81.0503_49.1;82.0651_999.0;83.0488_79.1;92.0491_308.0;95.034_25.0 12 23 85 85_CNP0115137 0.7573606383943999
0.6577227713962883 InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2 1224.0;1529.0;1324.0;1629.0;1324.0;1224.0;1529.0;1224.0;1224.0;1324.0;1324.0;360.0 2 39.0229:[c][c][c];51.0223:[c]([c])[c][c];65.0382:[c]([c][c])[c][c];66.0337:[c]([c])c([c])[N];67.0411:[c]([c])c([c])[N];79.0211:[c]([c])[c]c([c])[O];80.0493:[c]([c][c])c([c])[N];81.0503:[c]([c][c])c([c])[N];82.0651:[c]([c][c])c([c])[N];83.0488:[c][c][c]c([c])[O];92.0491:[c]1[c][c][c][c]c1[N];95.034:c([c])([c]c([c])[O])[N] 109.052763844 CNP0172517 C6H7NO 39.0229:[C3H3]+;51.0223:[C4H2]+H+;65.0382:[C5H3+H]+H+;66.0337:[C4H5N-H]+;67.0411:[C4H5N]+;79.0211:[C5H3O]+;80.0493:[C5H6N]+;81.0503:[C5H6N]+H+;82.0651:[C5H6N+H]+H+;83.0488:[C5H5O+H]+H+;92.0491:[C6H5N]+H+;95.034:[C5H6NO-H]+ UHFFFAOYSA CWLKGDAVCFYWJK 346.0363542188926 39.0229_28.3;51.0223_23.3;65.0382_80.8;66.0337_24.1;67.0411_299.7;79.0211_91.6;80.0493_516.2;81.0503_49.1;82.0651_999.0;83.0488_79.1;92.0491_308.0;95.034_25.0 12 23 85 85_CNP0172517 0.7560768669466882
0.6570883609891541 InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 1629.0;1529.0;1324.0;1629.0;1324.0;1224.0;1529.0;1224.0;1224.0;1324.0;1324.0;360.0 2 39.0229:[c]([c])[c];51.0223:[c][c][c][c];65.0382:[c][c][c][c][c];66.0337:[c][c]c([c])[N];67.0411:[c][c]c([c])[N];79.0211:[c]([c][c])c([c])[O];80.0493:[c][c]c([c][c])[N];81.0503:[c][c]c([c][c])[N];82.0651:[c][c]c([c][c])[N];83.0488:[c]([c])c([c][c])[O];92.0491:[c]1[c]c([c][c][c]1)[N];95.034:[c]([c][c][N])c([c])[O] 109.052763844 CNP0149529 C6H7NO 39.0229:[C3H+H]+H+;51.0223:[C4H2]+H+;65.0382:[C5H3+H]+H+;66.0337:[C4H5N-H]+;67.0411:[C4H5N]+;79.0211:[C5H3O]+;80.0493:[C5H6N]+;81.0503:[C5H6N]+H+;82.0651:[C5H6N+H]+H+;83.0488:[C5H5O+H]+H+;92.0491:[C6H5N]+H+;95.034:[C5H6NO-H]+ UHFFFAOYSA PLIKAWJENQZMHA 345.7025827973905 39.0229_28.3;51.0223_23.3;65.0382_80.8;66.0337_24.1;67.0411_299.7;79.0211_91.6;80.0493_516.2;81.0503_49.1;82.0651_999.0;83.0488_79.1;92.0491_308.0;95.034_25.0 12 23 85 85_CNP0149529 0.7567551677772709
0.4511019515086773 InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2 1225.0;1573.0;1324.0;1574.0;1224.0;1224.0;1684.0;1784.0;1225.0;360.0 2 39.0229:[c][c][c];51.0223:[c]([c])[c][c];65.0382:[c]([c][c])[c][c];66.0337:[c][c][c]n[c];67.0411:[c][c][c]n[c];80.0493:c([c])([c]n[c])[C];81.0503:c([c])([c]n[c])[C];83.0488:[c]([c])c([c])[C][O];92.0491:[c]1[c][c]n[c]c1[C];95.034:c([c])([c]n[c])[C][O] 109.052763844 CNP0208151 C6H7NO 39.0229:[C3H3]+;51.0223:[C4H2]+H+;65.0382:[C5H4]+H+;66.0337:[C4H4N]+;67.0411:[C4H4N]+H+;80.0493:[C5H4N+H]+H+;81.0503:[C5H4N+2H]+H+;83.0488:[C5H6O]+H+;92.0491:[C6H5N]+H+;95.034:[C5H6NO-H]+ UHFFFAOYSA MVQVNTPHUGQQHK 237.3305007362123 39.0229_28.3;51.0223_23.3;65.0382_80.8;66.0337_24.1;67.0411_299.7;80.0493_516.2;81.0503_49.1;83.0488_79.1;92.0491_308.0;95.034_25.0 10 23 85 85_CNP0208151 1.0
0.4505279522990206 InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2 1584.0;1573.0;1324.0;1574.0;1224.0;1224.0;1684.0;1784.0;1225.0;360.0 2 39.0229:[c]([c])[C];51.0223:[c][c][c][c];65.0382:[c][c][c][c][c];66.0337:[c]([c])n[c][c];67.0411:[c]([c])n[c][c];80.0493:[c]([c][c][C])n[c];81.0503:[c]([c][c][C])n[c];83.0488:[c][c]c([c])[C][O];92.0491:[c]1[c]c([c][c]n1)[C];95.034:[c]([c][c][C][O])n[c] 109.052763844 CNP0397488 C6H7NO 39.0229:[C3H2]+H+;51.0223:[C4H2]+H+;65.0382:[C5H4]+H+;66.0337:[C4H4N]+;67.0411:[C4H4N]+H+;80.0493:[C5H4N+H]+H+;81.0503:[C5H4N+2H]+H+;83.0488:[C5H6O]+H+;92.0491:[C6H5N]+H+;95.034:[C5H6NO-H]+ UHFFFAOYSA PTMBWNZJOQBTBK 237.02851241761957 39.0229_28.3;51.0223_23.3;65.0382_80.8;66.0337_24.1;67.0411_299.7;80.0493_516.2;81.0503_49.1;83.0488_79.1;92.0491_308.0;95.034_25.0 10 23 85 85_CNP0397488 0.746198060437785
0.328561015218375 InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3 1224.0;360.0;1325.0;360.0;1686.0;1225.0;1225.0;1686.0;1225.0 2 39.0229:[c][c][c];51.0223:[c]([c][c])[c];65.0382:[c]([c][c][c])[c];66.0337:[c]([c][c])[c][n];67.0411:[c]([c][c])[c][n];79.0211:[c]([c][c][c][O])[c];83.0488:[c][c][c][c]O[C];94.029:[c]1[c][c]c(n[c]1)[O];95.034:[c]1[c][c]c(n[c]1)[O] 109.052763844 CNP0086328 C6H7NO 39.0229:[C3H3]+;51.0223:[C4H4-H]+;65.0382:[C5H3+H]+H+;66.0337:[C4H4N]+;67.0411:[C4H4N]+H+;79.0211:[C5H4O-H]+;83.0488:[C5H6O]+H+;94.029:[C5H4NO]+;95.034:[C5H4NO]+H+ UHFFFAOYSA IWTFOFMTUOBLHG 172.8601483619945 39.0229_28.3;51.0223_23.3;65.0382_80.8;66.0337_24.1;67.0411_299.7;79.0211_91.6;83.0488_79.1;94.029_141.5;95.034_25.0 9 23 85 85_CNP0086328 0.6204086274692214
0.328011414256963 InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3 1225.0;360.0;1585.0;360.0;1686.0;1224.0;1224.0;1686.0;1225.0 2 39.0229:[c][c][c];51.0223:[c]([c])[c][c];65.0382:[c]([c][c])[c][c];66.0337:[c][c][c]n[c];67.0411:[c][c][c]n[c];79.0211:[c]([c][c])c([c])[O];83.0488:[c]([c])c([c])O[C];94.029:[c]1[c][c]n[c]c1[O];95.034:[c]1[c][c]n[c]c1[O] 109.052763844 CNP0181639 C6H7NO 39.0229:[C3H3]+;51.0223:[C4H2]+H+;65.0382:[C5H3+H]+H+;66.0337:[C4H4N]+;67.0411:[C4H4N]+H+;79.0211:[C5H4O-H]+;83.0488:[C5H6O]+H+;94.029:[C5H4NO]+;95.034:[C5H4NO]+H+ UHFFFAOYSA UMJSCPRVCHMLSP 172.5709962735569 39.0229_28.3;51.0223_23.3;65.0382_80.8;66.0337_24.1;67.0411_299.7;79.0211_91.6;83.0488_79.1;94.029_141.5;95.034_25.0 9 23 85 85_CNP0181639 0.6211463652226968
0.0935685929870278 InChI=1S/C6H7NO/c7-8-6-4-2-1-3-5-6/h1-5H,7H2 1224.0;1324.0;1324.0;1224.0;1446.0 2 39.0229:[c]([c])[c];51.0223:[c][c][c][c];65.0382:[c]([c][c][c])[c];79.0211:[c]([c])c([c][c])[O];95.034:[c]([c])c([c][c])O[N] 109.052763844 CNP0086444 C6H7NO 39.0229:[C3H3]+;51.0223:[C4H4-H]+;65.0382:[C5H5]+;79.0211:[C5H3O]+;95.034:[C5H6NO-H]+ UHFFFAOYSA UOKZUTXLHRTLFH 49.22763236231974 39.0229_28.3;51.0223_23.3;65.0382_80.8;79.0211_91.6;95.034_25.0 5 23 85 85_CNP0086444 0.49396169160694625
1.0 InChI=1S/C9H9NO2/c11-7-9(6-10-12)8-4-2-1-3-5-8/h1-7,10,12H 1446.0;1529.0;1572.0;1060.0;348.0;1546.0;448.0;1529.0;222.0;853.0;1629.0;570.0 2 79.0211:[c]([c])C(=[C])[C]=O;91.055:[c]1[c][c][c]c([c]1)[C];95.0376:[c]([c])C(=[C][N])[C]=O;105.0411:[c]([c])c([c])C(=[C])[C]=O;105.0707:[c]1[c][c][c]c([c]1)[C]=[C];107.0495:[c]([c])c([c])C(=[C])[C]=O;117.0581:[c]1[c][c][c]c([c]1)[C]=[C][N];120.0447:[c]([c])c([c])C(=[C][N])[C]=O;122.0611:[c]([c])c([c][c])[C]=[C][N][O];134.0607:[c]1[c][c][c]c([c]1)[C]=[C][N][O];136.0767:[c]1[c][c][c]c([c]1)[C]=[C][N][O];146.0609:[c]1[c][c][c]c([c]1)C(=[C][N])[C]=O 163.063328528 CNP0028719 C9H9NO2 79.0211:[C5H3O]+;91.055:[C7H5+H]+H+;95.0376:[C5H3NO+H]+H+;105.0411:[C7H5O]+;105.0707:[C8H6+2H]+H+;107.0495:[C7H5O+H]+H+;117.0581:[C8H6N]+H+;120.0447:[C7H5NO]+H+;122.0611:[C7H7NO]+H+;134.0607:[C8H8NO]+;136.0767:[C8H8NO+H]+H+;146.0609:[C9H7NO]+H+ UHFFFAOYSA SMIJNYOAPGHFBC 564.4648792057333 79.0211_137.0;91.055_245.5;95.0376_154.1;105.0411_97.0;105.0707_999.0;107.0495_99.9;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 12 30 1497 1497_CNP0028719 1.0
0.9589878237488564 InChI=1S/C9H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h2-3,5,11H,1,4H2,(H,10,12) 1629.0;2341.0;1213.0;1224.0;1013.0;753.0;1213.0;653.0;1013.0;753.0;653.0;753.0;653.0;360.0 2 79.0211:[c]([c]c([c])[O])[c];86.0619:[C]([C][c])C([N])=O;91.055:[c]1[c][c][c]c([C])[c]1;95.0376:[C]1[C][c][c][N]C1=O;103.0403:[c]1[c][c][c]c([C])c1[N];105.0411:[c]1[c]c([c]c([C])[c]1)[O];105.0707:[c]1[c][c][c]c([C][C])[c]1;107.0495:[c]1[c]c([c]c([C])[c]1)[O];117.0581:[c]1[c][c][c]c([C][C])c1[N];120.0447:[c]1[c]c([c]c([C])c1[N])[O];122.0611:[c]1[c]c([c]c([C])c1[N])[O];134.0607:[c]1[c]c([c]c([C][C])c1[N])[O];136.0767:[c]1[c]c([c]c([C][C])c1[N])[O];146.0609:[c]1[c][c][c]c2[C][C]C([N]c12)=O 163.063328528 CNP0247732 C9H9NO2 79.0211:[C5H4O-H]+;86.0619:[C4H5NO+2H]+H+;91.055:[C7H4+2H]+H+;95.0376:[C5H5NO]+;103.0403:[C7H5N]+;105.0411:[C7H6O-H]+;105.0707:[C8H6+2H]+H+;107.0495:[C7H6O]+H+;117.0581:[C8H7N]+;120.0447:[C7H7NO-H]+;122.0611:[C7H7NO]+H+;134.0607:[C8H9NO-H]+;136.0767:[C8H9NO]+H+;146.0609:[C9H7NO]+H+ UHFFFAOYSA HOSGXJWQVBHGLT 541.3149460921672 79.0211_137.0;86.0619_108.5;91.055_245.5;95.0376_154.1;103.0403_97.0;105.0411_97.0;105.0707_999.0;107.0495_99.9;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 14 30 1497 1497_CNP0247732 0.9787326248741898
0.935243995176096 InChI=1S/C9H9NO2/c1-7(6-11)8-4-2-3-5-9(8)10-12/h2-7H,1H3 696.0;1672.0;896.0;1672.0;305.0;1224.0;448.0;1672.0;707.0;653.0;1324.0;1055.0 2 79.0211:[c]([c])[c][C][C]=O;91.055:[c]([c][c][c][C][C])[c];95.0376:[c]([c][c])[c][c]N=O;105.0411:[c]([c][c][c][C][C]=O)[c];105.0707:[c]1[c][c]c([C][C])[c][c]1;107.0495:[c][c][c][c][C]([C])[C]=O;117.0581:[c]1[c][c]c([C][C])c([c]1)[N];120.0447:[c]1[c][c]c([C])c([c]1)N=O;122.0611:[c]1[c][c]c([C])c([c]1)N=O;134.0607:[c]1[c][c]c([C]([C])[C]=O)[c][c]1;136.0767:[c]1[c][c]c([C][C])c([c]1)N=O;146.0609:[c]1[c][c]c([C]([C])[C]=O)c([c]1)[N] 163.063328528 CNP0285375 C9H9NO2 79.0211:[C5H4O-H]+;91.055:[C7H8-H]+;95.0376:[C5H4NO]+H+;105.0411:[C7H6O-H]+;105.0707:[C8H8]+H+;107.0495:[C7H8O-H]+;117.0581:[C8H8N-H]+;120.0447:[C7H5NO]+H+;122.0611:[C7H5NO+2H]+H+;134.0607:[C9H9O]+H+;136.0767:[C8H8NO+H]+H+;146.0609:[C9H9NO-H]+ UHFFFAOYSA XFHQLVXJYPNPMB 527.9123887649624 79.0211_137.0;91.055_245.5;95.0376_154.1;105.0411_97.0;105.0707_999.0;107.0495_99.9;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 12 30 1497 1497_CNP0285375 0.9679813566999098
0.931457568776442 InChI=1S/C9H9NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-6H,1H3,(H,10,12) 613.0;1324.0;896.0;1148.0;348.0;1324.0;448.0;1356.0;305.0;360.0;405.0;708.0 2 79.0211:[c][c]c([c])[C]=O;91.055:[c]1[c]c([c][c][c]1)[C];95.0376:C([C])(=Nc([c])[c])[O];103.0403:[c]1[c]c([c][c]c1[N])[C];105.0411:[c]1[c]c([c][c][c]1)[C]=O;107.0495:[c]1[c]c([c][c][c]1)[C]=O;117.0581:[c]1[c][c][c][c]c1N=[C][C];120.0447:[c]1[c]c([c][c]c1[N])[C]=O;122.0611:[c]1[c][c][c][c]c1N=[C][O];134.0607:[c]1[c][c][c][c]c1N=C([C])[O];136.0767:[c]1[c][c][c][c]c1N=C([C])[O];146.0609:[c]1[c]c([c][c]c1N=[C][C])[C]=O 163.063328528 CNP0136176 C9H9NO2 79.0211:[C5H4O-H]+;91.055:[C7H5+H]+H+;95.0376:[C5H6NO-H]+;103.0403:[C7H5N]+;105.0411:[C7H5O]+;107.0495:[C7H5O+H]+H+;117.0581:[C8H6N]+H+;120.0447:[C7H5NO]+H+;122.0611:[C7H5NO+2H]+H+;134.0607:[C8H8NO]+;136.0767:[C8H8NO+H]+H+;146.0609:[C9H7NO]+H+ UHFFFAOYSA SKLUWKYNZNXSLX 525.7750840446604 79.0211_137.0;91.055_245.5;95.0376_154.1;103.0403_97.0;105.0411_97.0;107.0495_99.9;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 12 30 1497 1497_CNP0136176 0.961539828767888
0.931457568776442 InChI=1S/C9H9NO2/c1-7(12)10-9-5-3-2-4-8(9)6-11/h2-6H,1H3,(H,10,12) 613.0;1324.0;896.0;1148.0;348.0;1324.0;448.0;1356.0;305.0;360.0;405.0;708.0 2 79.0211:[c][c][c][c][C]=O;91.055:[c]1[c][c]c([C])[c][c]1;95.0376:[c]([c])[c]N=C([C])[O];103.0403:[c]1[c][c]c([C])c([c]1)[N];105.0411:[c]1[c][c]c([C]=O)[c][c]1;107.0495:[c]1[c][c]c([C]=O)[c][c]1;117.0581:[c]1[c][c][c]c([c]1)N=[C][C];120.0447:[c]1[c][c]c([C]=O)c([c]1)[N];122.0611:[c]1[c][c][c]c([c]1)N=[C][O];134.0607:[c]1[c][c][c]c([c]1)N=C([C])[O];136.0767:[c]1[c][c][c]c([c]1)N=C([C])[O];146.0609:[c]1[c][c]c([C]=O)c([c]1)N=[C][C] 163.063328528 CNP0272351 C9H9NO2 79.0211:[C5H4O-H]+;91.055:[C7H5+H]+H+;95.0376:[C5H6NO-H]+;103.0403:[C7H5N]+;105.0411:[C7H5O]+;107.0495:[C7H5O+H]+H+;117.0581:[C8H6N]+H+;120.0447:[C7H5NO]+H+;122.0611:[C7H5NO+2H]+H+;134.0607:[C8H8NO]+;136.0767:[C8H8NO+H]+H+;146.0609:[C9H7NO]+H+ UHFFFAOYSA OWMJAQBUFVTERI 525.7750840446604 79.0211_137.0;91.055_245.5;95.0376_154.1;103.0403_97.0;105.0411_97.0;107.0495_99.9;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 12 30 1497 1497_CNP0272351 0.9610894298997344
0.8998680621361713 InChI=1S/C9H9NO2/c11-9-10-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11) 2032.0;708.0;1684.0;2397.0;808.0;665.0;708.0;1073.0;1584.0;765.0;973.0;1073.0;360.0 2 79.0211:[c]([c])c([c])[C][O];91.055:[c]1[c][c][c]c([c]1)[C];95.0376:[c]([c])[C]1[C]N=[C]O1;103.0403:[c]([c])c([c][c])[C][C][N];105.0411:[c]1[c][c][c]c([c]1)[C][O];105.0707:[c]1[c][c][c]c([c]1)[C][C];107.0495:[c]1[c][c][c]c([c]1)[C][O];117.0581:[c]1[c][c][c]c([c]1)[C][C][N];120.0447:[c]([c])c([c])[C]1[C]N=[C]O1;122.0611:[c]1[c][c][c]c([c]1)[C]([C])[O];134.0607:[c]1[c][c][c]c([c]1)[C]([C][N])[O];136.0767:[c]1[c][c][c]c([c]1)[C]([C][N])[O];146.0609:[c]1[c][c][c]c([c]1)[C]2[C]N=[C]O2 163.063328528 CNP0207381 C9H9NO2 79.0211:[C5H4O-H]+;91.055:[C7H6]+H+;95.0376:[C5H3NO+H]+H+;103.0403:[C7H7N-2H]+;105.0411:[C7H6O-H]+;105.0707:[C8H8]+H+;107.0495:[C7H6O]+H+;117.0581:[C8H8N-H]+;120.0447:[C7H5NO]+H+;122.0611:[C8H8O+H]+H+;134.0607:[C8H8NO]+;136.0767:[C8H8NO+H]+H+;146.0609:[C9H7NO]+H+ UHFFFAOYSA ARILQDNHZGKJBK 507.9439169947912 79.0211_137.0;91.055_245.5;95.0376_154.1;103.0403_97.0;105.0411_97.0;105.0707_999.0;107.0495_99.9;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 13 30 1497 1497_CNP0207381 0.9467707569614221
0.8936241109675525 InChI=1S/C9H9NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-3,11H,4-5H2,(H,10,12) 1629.0;2341.0;1213.0;1224.0;1421.0;753.0;1213.0;653.0;1421.0;961.0;753.0;961.0;1061.0;360.0 2 79.0211:[c][c][c]c([c])[O];86.0619:[C]([C][c])C(=[N])[O];91.055:[c]1[c][c][c][c]c1[C];95.0376:[C]1[C][c][c]N=C1[O];103.0403:[c]1[c][c][c]c(c1[C])[N];105.0411:[c]1[c][c]c([c]c1[C])[O];105.0707:[c]1[c][c][c][c]c1[C][C];107.0495:[c]1[c][c]c([c]c1[C])[O];117.0581:[c]1[c][c][c]c(c1[C][C])[N];120.0447:[c]1[c][c]c(c(c1[C])[N])[O];122.0611:[c]1[c][c]c([c]c1[C][C])[O];134.0607:[c]1[c][c]c(c(c1[C][C])[N])[O];136.0767:[c]1[c][c]c(c(c1[C][C])[N])[O];146.0609:[c]1[c][c][c]c2c1[C][C]C(=N2)[O] 163.063328528 CNP0075698 C9H9NO2 79.0211:[C5H4O-H]+;86.0619:[C4H5NO+2H]+H+;91.055:[C7H4+2H]+H+;95.0376:[C5H5NO]+;103.0403:[C7H3N+H]+H+;105.0411:[C7H6O-H]+;105.0707:[C8H6+2H]+H+;107.0495:[C7H6O]+H+;117.0581:[C8H5N+H]+H+;120.0447:[C7H6NO]+;122.0611:[C8H8O+H]+H+;134.0607:[C8H8NO]+;136.0767:[C8H8NO+H]+H+;146.0609:[C9H7NO]+H+ UHFFFAOYSA UDKMDIKMJWOSJP 504.4194258526303 79.0211_137.0;86.0619_108.5;91.055_245.5;95.0376_154.1;103.0403_97.0;105.0411_97.0;105.0707_999.0;107.0495_99.9;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 14 30 1497 1497_CNP0075698 0.943686641670392
0.8589413043172264 InChI=1S/C9H9NO2/c1-6(11)7-3-2-4-8(5-7)9(10)12/h2-5H,1H3,(H2,10,12) 348.0;1572.0;448.0;1967.0;1224.0;1191.0;2067.0;708.0;696.0;360.0;1191.0;896.0 2 79.0211:[c]([c][c])[c][C]=O;91.055:[c]([c][c])c([c])[C][C];95.0376:[c]([c])c([c])C(=[N])[O];103.0403:[c]1[c][c]c([c][c]1)[C]=[N];105.0411:[c]1[c][c][c][c]c1[C]=O;105.0707:[c]1[c][c][c][c]c1[C][C];107.0495:[c]1[c][c][c][c]c1[C]=O;120.0447:[c]1[c][c]c([c][c]1)C(=[N])[O];122.0611:[c]1[c][c]c([c][c]1)C(=[N])[O];134.0607:[c]1[c][c]c([c]c1[C])C(=[N])[O];136.0767:[C]([C])c([c])[c]c([c])C(=[N])[O];146.0609:[c]1[c][c]c([c]c1C([C])=O)[C]=[N] 163.063328528 CNP0209482 C9H9NO2 79.0211:[C5H3O]+;91.055:[C7H7]+;95.0376:[C5H5NO]+;103.0403:[C7H4N]+H+;105.0411:[C7H4O]+H+;105.0707:[C8H7+H]+H+;107.0495:[C7H4O+2H]+H+;120.0447:[C7H6NO]+;122.0611:[C7H6NO+H]+H+;134.0607:[C8H6NO+H]+H+;136.0767:[C8H8NO+H]+H+;146.0609:[C9H7NO]+H+ UHFFFAOYSA VTBUZDRQHQPEQY 484.84219958623817 79.0211_137.0;91.055_245.5;95.0376_154.1;103.0403_97.0;105.0411_97.0;105.0707_999.0;107.0495_99.9;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 12 30 1497 1497_CNP0209482 0.9269249332388089
0.8349163287965838 InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11) 696.0;2077.0;753.0;961.0;1684.0;1061.0;1156.0;1001.0;360.0;1213.0;1101.0;1421.0 2 79.0211:c([c])([c])[C]([C])[O];95.0376:[c]1[c]C([C])([C]=N1)[O];103.0403:[c]1[c][c][c]c([c]1)N=[C];105.0411:[c]1[c][c]c([c][c]1)[C][O];105.0707:[c]1[c][c]c([c][c]1)[C][C];107.0495:[c]1[c][c]c([c][c]1)[C][O];117.0581:[c]1[c][c]c(c([c]1)[N])[C][C];120.0447:[c]1[c][c][c]c([c]1)N=[C][O];122.0611:[c]1[c][c]c([c][c]1)[C]([C])[O];134.0607:[c]1[c][c]c(c([c]1)[N])[C]([C])[O];136.0767:[c]1[c][c]c(c([c]1)[N])[C]([C])[O];146.0609:[c]1[c][c]c2c([c]1)N=[C]C2([C])[O] 163.063328528 CNP0292518 C9H9NO2 79.0211:[C5H5O-2H]+;95.0376:[C5H3NO+H]+H+;103.0403:[C7H3N+H]+H+;105.0411:[C7H5O]+;105.0707:[C8H6+2H]+H+;107.0495:[C7H5O+H]+H+;117.0581:[C8H5N+H]+H+;120.0447:[C7H5NO]+H+;122.0611:[C8H8O+H]+H+;134.0607:[C8H8NO]+;136.0767:[C8H8NO+H]+H+;146.0609:[C9H7NO]+H+ UHFFFAOYSA XCHBYBKNFIOSBB 471.280944681058 79.0211_137.0;95.0376_154.1;103.0403_97.0;105.0411_97.0;105.0707_999.0;107.0495_99.9;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 12 30 1497 1497_CNP0292518 0.9106589438870146
0.7926266423913085 InChI=1S/C9H9NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5,8,11H,1H3 958.0;1877.0;2077.0;1058.0;1596.0;653.0;1684.0;653.0;653.0;360.0;653.0;1013.0 2 79.0211:[c]([c])c([c])[C]=O;86.0619:[c][c][C]([N][C])[O];91.055:[c]1[c][c][c]c([c]1)[C];95.0376:[c]1[c][C]N([C])C1=O;105.0411:[c]1[c][c][c]c([c]1)[C]=O;107.0495:[c]1[c][c]c([c][c]1)[C][O];117.0581:[c]1[c][c]c([c][c]1)[C][N][C];120.0447:[c]1[c][c]c([c][c]1)[C]([N])[O];122.0611:[c]1[c][c]c([c][c]1)[C]([N])[O];134.0607:[c]1[c][c][c]c([c]1)C([N][C])=O;136.0767:[c]1[c][c]c([c][c]1)[C]([N][C])[O];146.0609:[c]1[c][c]c2c([c]1)C(N([C])[C]2)=O 163.063328528 CNP0068358 C9H9NO2 79.0211:[C5H2O]+H+;86.0619:[C4H5NO+2H]+H+;91.055:[C7H4+2H]+H+;95.0376:[C5H3NO+H]+H+;105.0411:[C7H4O]+H+;107.0495:[C7H6O]+H+;117.0581:[C8H6N]+H+;120.0447:[C7H6NO]+;122.0611:[C7H6NO+H]+H+;134.0607:[C8H7NO]+H+;136.0767:[C8H9NO]+H+;146.0609:[C9H7NO]+H+ UHFFFAOYSA UCEXMNLISKKYAE 447.4099019526559 79.0211_137.0;86.0619_108.5;91.055_245.5;95.0376_154.1;105.0411_97.0;107.0495_99.9;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 12 30 1497 1497_CNP0068358 0.8877295105656184
0.7922637798267963 InChI=1S/C9H9NO2/c1-5-2-8(12)9-7(5)3-6(11)4-10-9/h3-5,11H,2H2,1H3 796.0;1573.0;696.0;1968.0;796.0;796.0;696.0;1056.0;2122.0;360.0;1225.0;1056.0 2 79.0211:[C]1[C]C([c][c]1)=O;91.055:[C]1([C])[C][C][c]c1[c];95.0376:c1([c][c][c]n[c]1)[O];103.0403:[C]([C])c1[c][c][c]n[c]1;105.0411:[C]([C])c([c]c([c])[O])[c];107.0495:[C]1([C])[C]C([c]c1[c])=O;117.0581:[C]([C])([C])c1[c][c][c]n[c]1;120.0447:[C]([C])c1[c]c([c]n[c]1)[O];122.0611:[C]([C])c1[c]c([c]n[c]1)[O];134.0607:[C]([C])([C])c1[c]c([c]n[c]1)[O];136.0767:[C]([C])([C])c1[c]c([c]n[c]1)[O];146.0609:[C]1([C])[C]C(c2c1[c][c][c]n2)=O 163.063328528 CNP0315960 C9H9NO2 79.0211:[C5H3O]+;91.055:[C7H7]+;95.0376:[C5H3NO+H]+H+;103.0403:[C7H5N]+;105.0411:[C7H7O-2H]+;107.0495:[C7H7O]+;117.0581:[C8H7N]+;120.0447:[C7H7NO-H]+;122.0611:[C7H7NO]+H+;134.0607:[C8H9NO-H]+;136.0767:[C8H9NO]+H+;146.0609:[C9H7NO]+H+ UHFFFAOYSA IOIFPUKKVXKRJV 447.2050787790103 79.0211_137.0;91.055_245.5;95.0376_154.1;103.0403_97.0;105.0411_97.0;107.0495_99.9;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 12 30 1497 1497_CNP0315960 0.9028399554551206
0.7735219567381867 InChI=1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12) 1584.0;1584.0;1784.0;1573.0;1684.0;2067.0;448.0;1584.0;360.0;1574.0;1684.0;348.0 2 79.0211:[C](=[C][C][C]=O)[c];91.055:[C](=[C][C])c([c][c])[c];103.0403:[C](=[C])c1[c][c][c]n[c]1;105.0411:[C](=[C][C][C]=O)[c][c][c];105.0707:[C](=[C][C])c([c][c][c])[c];107.0495:[C](=[C][C][C]=O)[c][c][c];117.0581:[C](=[C][C])c1[c][c][c]n[c]1;120.0447:[C](=[C][C][C]=O)[c][c]n[c];122.0611:[C](=[C][C][C]=O)[c][c]n[c];134.0607:[C](=[C][C][C]=O)c([c])[c]n[c];136.0767:[C](=[C][C][C][O])c([c])[c]n[c];146.0609:[C](=[C][C][C]=O)c1[c][c][c]n[c]1 163.063328528 CNP0110379 C9H9NO2 79.0211:[C5H3O]+;91.055:[C7H6]+H+;103.0403:[C7H6N-H]+;105.0411:[C7H5O]+;105.0707:[C8H8]+H+;107.0495:[C7H5O+H]+H+;117.0581:[C8H7N]+;120.0447:[C7H5NO]+H+;122.0611:[C7H5NO+2H]+H+;134.0607:[C8H6NO+H]+H+;136.0767:[C8H8NO+H]+H+;146.0609:[C9H7NO]+H+ UHFFFAOYSA MHVJWSPYMHAALE 436.625977873203 79.0211_137.0;91.055_245.5;103.0403_97.0;105.0411_97.0;105.0707_999.0;107.0495_99.9;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 12 30 1497 1497_CNP0110379 0.8917619332820538
0.7730330694759932 InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12) 1584.0;1784.0;653.0;1256.0;1684.0;1639.0;1044.0;360.0;1058.0;348.0 2 91.055:[c]1[c][c]c([C])[c][c]1;95.0376:[c]1[C][C]([C]=O)[N][c]1;103.0403:[c]1[c][c][c]c([c]1)[N][C];105.0707:[c]1[c][c]c([C][C])[c][c]1;117.0581:[c]1[c][c]c2[C][C][N]c2[c]1;120.0447:[c]([c])c1[c][C][C]([C]=O)[N]1;122.0611:[c]([c])c1[c][C][C]([C]=O)[N]1;134.0607:[c]1[c][c][c]c([c]1)[N][C][C]=O;136.0767:[c]1[c][c][c]c([c]1)[N][C][C][O];146.0609:[c]1[c][c]c2[C][C]([C]=O)[N]c2[c]1 163.063328528 CNP0087377 C9H9NO2 91.055:[C7H6]+H+;95.0376:[C5H3NO+H]+H+;103.0403:[C7H5N]+;105.0707:[C8H7+H]+H+;117.0581:[C8H7N]+;120.0447:[C7H5NO]+H+;122.0611:[C7H5NO+2H]+H+;134.0607:[C8H5NO+2H]+H+;136.0767:[C8H7NO+2H]+H+;146.0609:[C9H7NO]+H+ UHFFFAOYSA QNRXNRGSOJZINA 436.3500181838037 91.055_245.5;95.0376_154.1;103.0403_97.0;105.0707_999.0;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 10 30 1497 1497_CNP0087377 0.8763621897642065
0.7550290182207064 InChI=1S/C9H9NO2/c11-5-6-3-9(12)7-1-2-10-4-8(6)7/h1-2,4,6,11H,3,5H2 696.0;1572.0;696.0;796.0;1672.0;696.0;1056.0;1573.0;360.0;1673.0;1056.0 2 79.0211:[C]1[C]C([c][c]1)=O;95.0376:[C]([C][O])[c][c]n[c];103.0403:[c]1[c][c]c([c]n1)[C][C];105.0411:[c][c]c1[c][C][C]C1=O;107.0495:[c][c]c1[c][C][C]C1=O;117.0581:[c]1[c][c]c([c]n1)[C]([C])[C];120.0447:[c]1[c]c([c][c]n1)C([C])=O;122.0611:[c]1[c][c]c([c]n1)[C][C][O];134.0607:[c]1[c][c]c([c]n1)[C]([C])[C][O];136.0767:[c]1[c][c]c([c]n1)[C]([C])[C][O];146.0609:[c]1[c]c2c([c]n1)[C]([C]C2=O)[C] 163.063328528 CNP0075844 C9H9NO2 79.0211:[C5H3O]+;95.0376:[C5H6NO-H]+;103.0403:[C7H5N]+;105.0411:[C7H5O]+;107.0495:[C7H5O+H]+H+;117.0581:[C8H7N]+;120.0447:[C7H5NO]+H+;122.0611:[C7H7NO]+H+;134.0607:[C8H9NO-H]+;136.0767:[C8H9NO]+H+;146.0609:[C9H7NO]+H+ UHFFFAOYSA YLOSNNINPTVGRE 426.1873635667744 79.0211_137.0;95.0376_154.1;103.0403_97.0;105.0411_97.0;107.0495_99.9;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 11 30 1497 1497_CNP0075844 0.8822117912002893
0.7533531007195363 InChI=1S/C9H9NO2/c1-10-8-4-2-7(6-8)3-5-9(11)12/h4,6H,2-3,5H2,(H,11,12) 1156.0;1420.0;865.0;1903.0;753.0;1250.0;1450.0;448.0;1520.0;360.0;1320.0;348.0 2 79.0211:[C]([C][C]=[C])[C]=O;86.0619:[C]([C][C][C])[C][O];91.055:[C]=1[C]C([C][C])=[C][C]1;103.0403:[C]=1[C]C([C])=[C]C1[N+]#[C-];105.0411:[C][C]C([C][C][C]=O)=[C];107.0495:[C][C]C([C][C][C]=O)=[C];117.0581:[C]=1[C]C([C][C])=[C]C1[N+]#[C-];120.0447:[C]([C][C]=[C][C][N+]#[C-])[C]=O;122.0611:[C]=1[C]C([C][C][C]=O)=[C][C]1;134.0607:[C]=1[C]C([C][C][C]=O)=[C]C1[N+];136.0767:[C]=1[C]C([C][C][C]=O)=[C]C1[N+];146.0609:[C]=1[C]C([C][C][C]=O)=[C]C1[N+]#[C-] 163.063328528 CNP0334285 C9H9NO2 79.0211:[C5H4O-H]+;86.0619:[C5H7O+2H]+H+;91.055:[C7H8-H]+;103.0403:[C7H6N-H]+;105.0411:[C7H7O-2H]+;107.0495:[C7H7O]+;117.0581:[C8H7N]+;120.0447:[C7H4NO+H]+H+;122.0611:[C8H7O+2H]+H+;134.0607:[C8H7NO]+H+;136.0767:[C8H7NO+2H]+H+;146.0609:[C9H7NO]+H+ UHFFFAOYSA VZFXKDUUWOUSHE 425.2413669969177 79.0211_137.0;86.0619_108.5;91.055_245.5;103.0403_97.0;105.0411_97.0;107.0495_99.9;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 12 30 1497 1497_CNP0334285 0.867362352619358
0.7453807124331222 InChI=1S/C9H9NO2/c11-7-10-6-5-8-1-3-9(12)4-2-8/h1-7,12H,(H,10,11) 1324.0;1672.0;1224.0;1172.0;713.0;1224.0;1324.0;1584.0;712.0;360.0;612.0;1173.0 2 79.0211:[c]([c][c])c([c])[O];91.055:[c]1[c]c([c][c][c]1)[C];95.0376:[C](=[C][c][c])N=[C][O];103.0403:[c][c]c([c])[C]=[C]N=[C];105.0411:[c]1[c]c([c][c]c1[O])[C];107.0495:[c]1[c]c([c][c]c1[O])[C];117.0581:[c]1[c]c([c][c][c]1)[C]=[C][N];120.0447:[c][c]c([c])[C]=[C]N=[C][O];122.0611:[c][c]c([c])[C]=[C]N=[C][O];134.0607:[c]1[c]c([c][c]c1[O])[C]=[C][N];136.0767:[c][c]c([c][c])[C]=[C]N=[C][O];146.0609:[c]1[c]c([c][c]c1[O])[C]=[C]N=[C] 163.063328528 CNP0183329 C9H9NO2 79.0211:[C5H4O-H]+;91.055:[C7H4+2H]+H+;95.0376:[C5H5NO]+;103.0403:[C7H5N]+;105.0411:[C7H6O-H]+;107.0495:[C7H6O]+H+;117.0581:[C8H4N+2H]+H+;120.0447:[C7H7NO-H]+;122.0611:[C7H7NO]+H+;134.0607:[C8H6NO+H]+H+;136.0767:[C8H8NO+H]+H+;146.0609:[C9H7NO]+H+ UHFFFAOYSA SOUPPVGWCZENNQ 420.74123380584575 79.0211_137.0;91.055_245.5;95.0376_154.1;103.0403_97.0;105.0411_97.0;107.0495_99.9;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 12 30 1497 1497_CNP0183329 0.8648685833733413
0.7398114239315653 InChI=1S/C9H9NO2/c1-10-8-4-2-7(6-8)3-5-9(11)12/h3,6H,2,4-5H2,(H,11,12) 1156.0;1256.0;865.0;753.0;1250.0;1450.0;448.0;1520.0;360.0;1320.0;348.0 2 79.0211:[C]([C]=[C][C])[C]=O;91.055:[C]1[C]C(=[C][C])[C]=[C]1;103.0403:[C]1[C]C(=[C])[C]=C1[N+]#[C-];105.0411:[C][C]C(=[C][C][C]=O)[C];107.0495:[C][C]C(=[C][C][C]=O)[C];117.0581:[C]1[C]C(=[C][C])[C]=C1[N+]#[C-];120.0447:[C]([C]=[C][C]=[C][N+]#[C-])[C]=O;122.0611:[C]1[C]C(=[C][C][C]=O)[C]=[C]1;134.0607:[C]1[C]C(=[C][C][C]=O)[C]=C1[N+];136.0767:[C]1[C]C(=[C][C][C]=O)[C]=C1[N+];146.0609:[C]1[C]C(=[C][C][C]=O)[C]=C1[N+]#[C-] 163.063328528 CNP0136707 C9H9NO2 79.0211:[C5H4O-H]+;91.055:[C7H8-H]+;103.0403:[C7H6N-H]+;105.0411:[C7H7O-2H]+;107.0495:[C7H7O]+;117.0581:[C8H7N]+;120.0447:[C7H3NO+2H]+H+;122.0611:[C8H7O+2H]+H+;134.0607:[C8H7NO]+H+;136.0767:[C8H7NO+2H]+H+;146.0609:[C9H7NO]+H+ UHFFFAOYSA SBHNPHNIVBXIMQ 417.5975660445525 79.0211_137.0;91.055_245.5;103.0403_97.0;105.0411_97.0;107.0495_99.9;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 11 30 1497 1497_CNP0136707 0.8568094995086241
0.7300685151671337 InChI=1S/C9H9NO2/c1-2-9(11)7-5-3-4-6-8(7)10-12/h3-6H,2H2,1H3 1572.0;1055.0;1224.0;2067.0;305.0;1224.0;1931.0;653.0;707.0;1967.0;853.0 2 79.0211:[c][c][c][c][C]=O;91.055:[C]([C])[C][c][c][c][c];95.0376:[c]([c][c])[c][c]N=O;105.0411:[c]1[c][c]c([c][c]1)[C]=O;105.0707:[C]([C])[C][c][c][c][c][c];107.0495:[c]1[c][c]c([c][c]1)[C]=O;120.0447:[c]1[c][c]c(c([c]1)[N])[C]=O;122.0611:[C]([C])C([c][c][c][c][c])=O;134.0607:[C]([C])C(c1[c][c][c][c][c]1)=O;136.0767:[C]([C])C(c([c])c([c][c])[N])=O;146.0609:[C]([C])C(c1[c][c][c][c]c1[N])=O 163.063328528 CNP0029556 C9H9NO2 79.0211:[C5H3O]+;91.055:[C7H8-H]+;95.0376:[C5H4NO]+H+;105.0411:[C7H4O]+H+;105.0707:[C8H9]+;107.0495:[C7H4O+2H]+H+;120.0447:[C7H4NO+H]+H+;122.0611:[C8H9O]+H+;134.0607:[C9H9O]+H+;136.0767:[C8H8NO+H]+H+;146.0609:[C9H9NO-H]+ UHFFFAOYSA IIFWTJATQRKFCB 412.09803622572514 79.0211_137.0;91.055_245.5;95.0376_154.1;105.0411_97.0;105.0707_999.0;107.0495_99.9;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 11 30 1497 1497_CNP0029556 0.8586585403486428
0.7213634334190877 InChI=1S/C9H9NO2/c10-9(12)6-3-7-1-4-8(11)5-2-7/h1-6,11H,(H2,10,12) 1324.0;1672.0;1224.0;1172.0;1224.0;1224.0;1324.0;1584.0;712.0;360.0;612.0;1584.0 2 79.0211:[c]([c][c])c([c])[O];91.055:[c]1[c]c([c][c][c]1)[C];95.0376:[C](=[C][c][c])C(=[N])[O];103.0403:[c][c]c([c])[C]=[C][C]=[N];105.0411:[c]1[c]c([c][c]c1[O])[C];107.0495:[c]1[c]c([c][c]c1[O])[C];117.0581:[c][c]c([c][c])[C]=[C][C]=[N];120.0447:[c][c]c([c])[C]=[C]C(=[N])[O];122.0611:[c][c]c([c])[C]=[C]C(=[N])[O];134.0607:[c][c]c([c][c])[C]=[C]C(=[N])[O];136.0767:[c][c]c([c][c])[C]=[C]C(=[N])[O];146.0609:[c]1[c]c([c][c][c]1)[C]=[C]C(=[N])[O] 163.063328528 CNP0070658 C9H9NO2 79.0211:[C5H4O-H]+;91.055:[C7H4+2H]+H+;95.0376:[C5H5NO]+;103.0403:[C7H5N]+;105.0411:[C7H6O-H]+;107.0495:[C7H6O]+H+;117.0581:[C8H6N]+H+;120.0447:[C7H7NO-H]+;122.0611:[C7H7NO]+H+;134.0607:[C8H8NO]+;136.0767:[C8H8NO+H]+H+;146.0609:[C9H7NO]+H+ UHFFFAOYSA DSMLJOHWFORNLY 407.1843233083384 79.0211_137.0;91.055_245.5;95.0376_154.1;103.0403_97.0;105.0411_97.0;107.0495_99.9;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 12 30 1497 1497_CNP0070658 0.8601975257939489
0.698959636488102 InChI=1S/C9H9NO2/c1-12-9-4-8(11)7-5-10-3-2-6(7)9/h2-3,5,9H,4H2,1H3 696.0;1584.0;696.0;2384.0;796.0;1672.0;696.0;1056.0;1585.0;843.0;1785.0;1203.0 2 79.0211:[c]1[c][C][C]C1=O;86.0619:[c]([c])[C]([C])O[C];95.0376:[c]([c])n[c][c][C]=O;103.0403:[c]1[c]c([c][c]n1)[C][C];105.0411:c1([c])c([c])C([C][C]1)=O;107.0495:c1([c])c([c])C([C][C]1)=O;117.0581:[c]1[c]c2c([c]n1)[C][C][C]2;120.0447:[c]1[c][c]c([c]n1)C([C])=O;122.0611:[c]1[c]c([c][c]n1)[C]O[C];134.0607:[c]1[c]c([c][c]n1)[C]([C])O[C];136.0767:[c]1[c]c([c][c]n1)[C]([C])O[C];146.0609:[c]1[c]c2c([c]n1)[C][C][C]2O[C] 163.063328528 CNP0121639 C9H9NO2 79.0211:[C5H2O]+H+;86.0619:[C5H7O+2H]+H+;95.0376:[C5H3NO+H]+H+;103.0403:[C7H5N]+;105.0411:[C7H4O]+H+;107.0495:[C7H4O+2H]+H+;117.0581:[C8H5N+H]+H+;120.0447:[C7H5NO]+H+;122.0611:[C7H7NO]+H+;134.0607:[C8H9NO-H]+;136.0767:[C8H9NO]+H+;146.0609:[C9H9NO-H]+ UHFFFAOYSA WCSZBELATTZMCM 394.5381667799397 79.0211_137.0;86.0619_108.5;95.0376_154.1;103.0403_97.0;105.0411_97.0;107.0495_99.9;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 12 30 1497 1497_CNP0121639 0.8518764024657739
0.692823178610084 InChI=1S/C9H9NO2/c1-6-4-7-2-3-12-9(11)8(7)5-10-6/h4-5H,2-3H2,1H3 708.0;2044.0;1156.0;1922.0;708.0;2196.0;708.0;1156.0;2045.0;820.0;1945.0;1451.0 2 79.0211:[C][C][c][c][C]=O;91.055:[c]([C])[c]c([C])[c][c];95.0376:[c]([C])n[c][c][C]=O;103.0403:[C][C]c1[c][c]n[c][c]1;105.0411:[C][C]c([c])c([c])[C]=O;107.0495:[C][C]c([c])c([c])[C]=O;117.0581:c1([C])[c]c([C])c([c]n1)[C];120.0447:c1([C])[c][c]c([c]n1)[C]=O;122.0611:[C]([C]c1[c][c]n[c][c]1)[O];134.0607:c1([C])[c]c([C])c([c]n1)[C]=O;136.0767:[C]([C]c1[c]c([C])n[c][c]1)[O];146.0609:[C][C]c1[c]c([C])n[c]c1[C]=O 163.063328528 CNP0251579 C9H9NO2 79.0211:[C5H4O-H]+;91.055:[C7H7]+;95.0376:[C5H4NO]+H+;103.0403:[C7H6N-H]+;105.0411:[C7H6O-H]+;107.0495:[C7H6O]+H+;117.0581:[C8H7N]+;120.0447:[C7H5NO]+H+;122.0611:[C7H6NO+H]+H+;134.0607:[C8H7NO]+H+;136.0767:[C8H9NO]+H+;146.0609:[C9H9NO-H]+ UHFFFAOYSA KFJQLAOTTSPBMT 391.0743518250732 79.0211_137.0;91.055_245.5;95.0376_154.1;103.0403_97.0;105.0411_97.0;107.0495_99.9;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 12 30 1497 1497_CNP0251579 0.8456659222310601
0.6610721388733234 InChI=1S/C9H9NO2/c10-9(12)8(11)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12) 2067.0;1672.0;1967.0;348.0;1248.0;1967.0;2067.0;1672.0;843.0;1191.0;1572.0 2 79.0211:[c]([c])[c][C][C]=O;91.055:[c]1[c][c][c]c([c]1)[C];95.0376:[c]([c])[C][C]C([N])=O;105.0411:[c]([c])c([c][c])[C][C]=O;105.0707:[c]1[c][c][c]c([c]1)[C][C];107.0495:[c]([c])c([c][c])[C][C]=O;120.0447:[c]([c])c([c])[C][C]C([N])=O;122.0611:[c]([c])c([c])[C][C]C([N])=O;134.0607:[c]1[c][c][c]c([c]1)[C][C][C]=O;136.0767:[c]([c])c([c][c])[C][C]C([N])=O;146.0609:[c]1[c][c][c]c([c]1)[C][C]C([N])=O 163.063328528 CNP0113488 C9H9NO2 79.0211:[C5H4O-H]+;91.055:[C7H7]+;95.0376:[C5H5NO]+;105.0411:[C7H6O-H]+;105.0707:[C8H7+H]+H+;107.0495:[C7H6O]+H+;120.0447:[C7H7NO-H]+;122.0611:[C7H7NO]+H+;134.0607:[C9H7O+2H]+H+;136.0767:[C8H8NO+H]+H+;146.0609:[C9H9NO-H]+ UHFFFAOYSA GPWMRTKEDFIOQR 373.1520050154062 79.0211_137.0;91.055_245.5;95.0376_154.1;105.0411_97.0;105.0707_999.0;107.0495_99.9;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 11 30 1497 1497_CNP0113488 0.8191209254926644
0.6366865920411223 InChI=1S/C9H9NO2/c1-3-7-4-8(6-10-5-7)9(11)12-2/h3-6H,1H2,2H3 1091.0;2168.0;1191.0;1574.0;1203.0;1784.0;1555.0;448.0;1585.0;843.0;1785.0;1203.0 2 79.0211:c([c])([c])[C]O[C];91.055:[C](=[C])c([c][c][c])[c];95.0376:c([c])([c]n[c])[C]=O;103.0403:[C](=[C])c1[c][c][c]n[c]1;105.0411:[C](=[C])[c][c]c([c])[C]=O;107.0495:[C](=[C])[c][c]c([c])[C]=O;117.0581:[C](=[C])c1[c]c([c]n[c]1)[C];120.0447:[c]1[c]c([c]n[c]1)[C]O[C];122.0611:[c]1[c]c([c]n[c]1)[C]O[C];134.0607:[C](=[C])c1[c]c([c]n[c]1)[C][O];136.0767:c1([C])[c]c([c]n[c]1)[C]O[C];146.0609:[C](=[C])c1[c]c([c]n[c]1)[C]O[C] 163.063328528 CNP0167440 C9H9NO2 79.0211:[C5H5O-2H]+;91.055:[C7H6]+H+;95.0376:[C5H2NO+2H]+H+;103.0403:[C7H6N-H]+;105.0411:[C7H4O]+H+;107.0495:[C7H4O+2H]+H+;117.0581:[C8H5N+H]+H+;120.0447:[C7H6NO]+;122.0611:[C7H6NO+H]+H+;134.0607:[C8H6NO+H]+H+;136.0767:[C8H7NO+2H]+H+;146.0609:[C9H9NO-H]+ UHFFFAOYSA UAVVZJIMFHIEJV 359.3872202684021 79.0211_137.0;91.055_245.5;95.0376_154.1;103.0403_97.0;105.0411_97.0;107.0495_99.9;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 12 30 1497 1497_CNP0167440 0.8161697818565077
0.6242523745459352 InChI=1S/C9H9NO2/c1-12-9-4-6-2-3-10-7(6)5-8(9)11/h2-5,10-11H,1H3 1224.0;1684.0;1224.0;920.0;1836.0;1324.0;1584.0;1585.0;360.0;1785.0 2 79.0211:[c]([c])c([c])O[C];95.0376:[c]([c])n[c][c][c][O];103.0403:[c]1[c]c([c][c])c([c])n1;105.0411:[c]1[c]c([c][c][c]1)O[C];107.0495:[c]1[c]c([c][c][c]1)O[C];120.0447:[c]1[c]c([c])c([c][c][O])n1;122.0611:[c]1[c]c([c][c]O[C])[c]n1;134.0607:[c]1[c]c2[c]c([c][c]c2n1)[O];136.0767:[c]1[c]c([c][c]O[C])c([c])n1;146.0609:[c]1[c]c2[c]c([c][c]c2n1)O[C] 163.063328528 CNP0018089 C9H9NO2 79.0211:[C5H4O-H]+;95.0376:[C5H5NO]+;103.0403:[C7H4N]+H+;105.0411:[C7H4O]+H+;107.0495:[C7H4O+2H]+H+;120.0447:[C7H6NO]+;122.0611:[C7H7NO]+H+;134.0607:[C8H5NO+2H]+H+;136.0767:[C8H8NO+H]+H+;146.0609:[C9H7NO]+H+ UHFFFAOYSA RWEBZZKCIMKUTO 352.36854119196346 79.0211_137.0;95.0376_154.1;103.0403_97.0;105.0411_97.0;107.0495_99.9;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 10 30 1497 1497_CNP0018089 0.8654463944890133
0.6242457403402923 InChI=1S/C9H9NO2/c1-12-9-5-7-6(2-3-10-7)4-8(9)11/h2-5,10-11H,1H3 1224.0;1684.0;1224.0;920.0;1837.0;1324.0;1584.0;1585.0;360.0;1785.0 2 79.0211:[c]([c])c([c])O[C];95.0376:[c]([c][c][c][c][O])[n];103.0403:[c]1[c]c([c])c([c][c])n1;105.0411:[c]1[c][c]c([c][c]1)O[C];107.0495:[c]1[c][c]c([c][c]1)O[C];120.0447:[c]1[c]c([c][c][O])c([c])n1;122.0611:[c]1[c][c]c([c][c]O[C])n1;134.0607:[c]1[c]c2[c][c]c([c]c2n1)[O];136.0767:[c]1[c]c([c])c([c][c]O[C])n1;146.0609:[c]1[c]c2[c][c]c([c]c2n1)O[C] 163.063328528 CNP0094755 C9H9NO2 79.0211:[C5H4O-H]+;95.0376:[C5H5NO]+;103.0403:[C7H4N]+H+;105.0411:[C7H4O]+H+;107.0495:[C7H4O+2H]+H+;120.0447:[C7H6NO]+;122.0611:[C7H7NO]+H+;134.0607:[C8H5NO+2H]+H+;136.0767:[C8H8NO+H]+H+;146.0609:[C9H7NO]+H+ UHFFFAOYSA WZARGPVIAOAKMH 352.36479641587664 79.0211_137.0;95.0376_154.1;103.0403_97.0;105.0411_97.0;107.0495_99.9;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 10 30 1497 1497_CNP0094755 0.8669702868230394
0.6188343226261168 InChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3 1931.0;1831.0;612.0;1055.0;1831.0;1931.0;707.0;853.0 2 91.055:[c]1[c][c][c]c([c]1)[C];95.0376:C([C])(=[C][c][c])N=O;105.0707:[c]1[c][c][c]c([c]1)[C]=[C];120.0447:[c]([c])c([c])[C]=C([C])N=O;122.0611:[c]([c])c([c])[C]=C([C])N=O;134.0607:[c]1[c][c][c]c([c]1)[C]=[C]N=O;136.0767:[c]([c])c([c][c])[C]=C([C])N=O;146.0609:[c]1[c][c][c]c([c]1)[C]=C([C])N=O 163.063328528 CNP0071475 C9H9NO2 91.055:[C7H6]+H+;95.0376:[C5H5NO]+;105.0707:[C8H6+2H]+H+;120.0447:[C7H7NO-H]+;122.0611:[C7H7NO]+H+;134.0607:[C8H6NO+H]+H+;136.0767:[C8H8NO+H]+H+;146.0609:[C9H9NO-H]+ UHFFFAOYSA WGSVFWFSJDAYBM 349.3102411695128 91.055_245.5;95.0376_154.1;105.0707_999.0;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 8 30 1497 1497_CNP0071475 0.7940436506682245
0.6166245996219181 InChI=1S/C9H9NO2/c1-6(11)8-4-3-5-9(10-8)7(2)12/h3-5H,1-2H3 348.0;1573.0;448.0;1225.0;1191.0;2067.0;1191.0;1674.0;843.0;1574.0 2 79.0211:[c]([c][c])[c][C]=O;95.0376:[c]([c])c(C([C])=O)[n];103.0403:[c]1[c][c]c([C][C])n[c]1;105.0411:[c]([c][c][c]C([C])=O)[c];107.0495:[c]([c][c][c]C([C])=O)[c];120.0447:[c]1[c][c]c(C([C])=O)n[c]1;122.0611:[c]1[c][c]c(C([C])=O)n[c]1;134.0607:[c]1[c][c]c(C([C])=O)nc1[C];136.0767:[C]([C])c([c])nc([c])C([C])=O;146.0609:[c]1[c][c]c(C([C])=O)nc1[C][C] 163.063328528 CNP0044968 C9H9NO2 79.0211:[C5H3O]+;95.0376:[C5H5NO]+;103.0403:[C7H6N-H]+;105.0411:[C7H6O-H]+;107.0495:[C7H6O]+H+;120.0447:[C7H6NO]+;122.0611:[C7H6NO+H]+H+;134.0607:[C8H6NO+H]+H+;136.0767:[C8H8NO+H]+H+;146.0609:[C9H9NO-H]+ UHFFFAOYSA BEZVGIHGZPLGBL 348.06293014086964 79.0211_137.0;95.0376_154.1;103.0403_97.0;105.0411_97.0;107.0495_99.9;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 10 30 1497 1497_CNP0044968 0.8137978328839787
0.6108973161478718 InChI=1S/C9H9NO2/c11-10(12)9-4-2-1-3-8(9)7-5-6-7/h1-4,7H,5-6H2 1303.0;1503.0;1101.0;1303.0;1831.0;1503.0;707.0;1101.0 2 91.055:[c]1[c][c]c([C])[c][c]1;95.0376:[C]1[C][C]1[c][c]N=O;105.0707:[c]1[c][c]c([C][C])[c][c]1;120.0447:[c]1[c][c]c([C])c([c]1)N=O;122.0611:[c]1[c][c]c([C])c([c]1)N=O;134.0607:[c]1[c][c]c([C][C])c([c]1)N=O;136.0767:[c]1[c][c]c([C][C])c([c]1)N=O;146.0609:[c]1[c][c]c([C]2[C][C]2)c([c]1)N=O 163.063328528 CNP0066405 C9H9NO2 91.055:[C7H5+H]+H+;95.0376:[C5H5NO]+;105.0707:[C8H7+H]+H+;120.0447:[C7H5NO]+H+;122.0611:[C7H5NO+2H]+H+;134.0607:[C8H7NO]+H+;136.0767:[C8H7NO+2H]+H+;146.0609:[C9H9NO-H]+ UHFFFAOYSA VANZICVFDGMCIU 344.8300797665151 91.055_245.5;95.0376_154.1;105.0707_999.0;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 8 30 1497 1497_CNP0066405 0.7939653937124891
0.6036129566463098 InChI=1S/C9H9NO2/c1-12-9(11)5-4-8-3-2-6-10-7-8/h2-7H,1H3 1684.0;1584.0;1967.0;1574.0;1203.0;1785.0;2067.0;448.0;1585.0;843.0;1785.0;1203.0 2 79.0211:[C](=[C][c][c])[C]=O;91.055:[c]([c][c])c([C]=[C])[c];95.0376:[C](=[C][c][c][n])[C]=O;103.0403:[c]1[c][c]n[c]c1[C]=[C];105.0411:[c]([c])c([C]=[C][C]=O)[c];107.0495:[c]([c])c([C]=[C][C]=O)[c];117.0581:[c]1[c][c]n[c]c1[C]=[C][C];120.0447:[C](=[C]c([c])[c]n[c])[C]=O;122.0611:[C](=[C][c][c]n[c])[C]O[C];134.0607:[c]1[c][c]n[c]c1[C]=[C][C][O];136.0767:[C](=[C]c([c])[c]n[c])[C]O[C];146.0609:[c]1[c][c]n[c]c1[C]=[C][C]O[C] 163.063328528 CNP0057404 C9H9NO2 79.0211:[C5H2O]+H+;91.055:[C7H6]+H+;95.0376:[C5H2NO+2H]+H+;103.0403:[C7H6N-H]+;105.0411:[C7H4O]+H+;107.0495:[C7H4O+2H]+H+;117.0581:[C8H5N+H]+H+;120.0447:[C7H4NO+H]+H+;122.0611:[C7H7NO]+H+;134.0607:[C8H6NO+H]+H+;136.0767:[C8H8NO+H]+H+;146.0609:[C9H9NO-H]+ UHFFFAOYSA APCQGKVIYRVRKN 340.71831466037474 79.0211_137.0;91.055_245.5;95.0376_154.1;103.0403_97.0;105.0411_97.0;107.0495_99.9;117.0581_125.6;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 12 30 1497 1497_CNP0057404 0.8086510629037575
0.5429961601610706 InChI=1S/C9H9NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-6H,1H3,(H,10,12) 348.0;448.0;1191.0;1572.0;2067.0;1191.0;843.0 2 95.0376:[c]([c])c([c])[N][C]=O;103.0403:[c]1[c][c][c]c([c]1)[N][C];120.0447:[c]1[c][c][c]c([c]1)[N][C]=O;122.0611:[c]1[c][c][c]c([c]1)[N][C]=O;134.0607:[c]1[c][c][c]c([c]1)[N]C([C])=O;136.0767:[c]([c])c([c][c])[N]C([C][C])=O;146.0609:[c]1[c][c][c]c([c]1)[N]C([C][C])=O 163.063328528 CNP0033092 C9H9NO2 95.0376:[C5H4NO]+H+;103.0403:[C7H6N-H]+;120.0447:[C7H6NO]+;122.0611:[C7H6NO+H]+H+;134.0607:[C8H6NO+H]+H+;136.0767:[C8H8NO+H]+H+;146.0609:[C9H9NO-H]+ UHFFFAOYSA VOKLUGVCKPXDJE 306.5022619544957 95.0376_154.1;103.0403_97.0;120.0447_271.2;122.0611_119.9;134.0607_177.0;136.0767_485.2;146.0609_371.1 7 30 1497 1497_CNP0033092 0.748033204438601
0.2414626369115207 InChI=1S/C9H9NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,1-2H3 920.0;1684.0;1324.0;1224.0;708.0;808.0 2 79.0211:[c]([c])[c][c]O[C];95.0376:c([c])(C#N)[c]O[C];105.0411:[c]1[c][c]c([c][c]1)O[C];107.0495:[c]1[c][c]c([c][c]1)O[C];120.0447:[c]1[c]c(C#N)c([c][c]1)[O];122.0611:[c][c]c(C#N)c([c])O[C] 163.063328528 CNP0189009 C9H9NO2 79.0211:[C5H4O-H]+;95.0376:[C5H4NO]+H+;105.0411:[C7H5O]+;107.0495:[C7H5O+H]+H+;120.0447:[C7H3NO+2H]+H+;122.0611:[C7H6NO+H]+H+ UHFFFAOYSA RYRZSQQELLQCMZ 136.2971781769594 79.0211_137.0;95.0376_154.1;105.0411_97.0;107.0495_99.9;120.0447_271.2;122.0611_119.9 6 30 1497 1497_CNP0189009 0.5951866607939101
0.2410383099870502 InChI=1S/C9H9NO2/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5H,1-2H3 920.0;1772.0;1324.0;1224.0;708.0;808.0 2 79.0211:[c]([c])c([c])O[C];95.0376:[c](C#N)c([c])O[C];105.0411:[c]1[c][c]c([c][c]1)O[C];107.0495:[c]1[c][c]c([c][c]1)O[C];120.0447:[c]1[c][c]c(c(C#N)[c]1)[O];122.0611:[c][c][c]c([c]C#N)O[C] 163.063328528 CNP0249728 C9H9NO2 79.0211:[C5H5O-2H]+;95.0376:[C5H4NO]+H+;105.0411:[C7H5O]+;107.0495:[C7H5O+H]+H+;120.0447:[C7H3NO+2H]+H+;122.0611:[C7H6NO+H]+H+ UHFFFAOYSA XHAHKSSLDJIEDH 136.05766053079438 79.0211_137.0;95.0376_154.1;105.0411_97.0;107.0495_99.9;120.0447_271.2;122.0611_119.9 6 30 1497 1497_CNP0249728 0.5955457997574622
1.0 InChI=1S/C10H7NO2/c12-6-7-5-10(13)8-3-1-2-4-9(8)11-7/h1-6H,(H,11,13) 753.0;1091.0;1091.0;653.0;958.0;753.0;1191.0;1291.0;1877.0;1396.0;917.0;1596.0;448.0;2077.0;796.0;1508.0;1660.0;1308.0;1760.0;743.0;653.0;1772.0;1044.0;1017.0 2 53.0011:[c]([c])[C]=O;77.0381:[c]1[c][c][c][c][c]1;78.045:[c]1[c][c][c][c][c]1;79.0216:[c]([c])[c][c]c=O;81.017:c([c]c=O)([C])[n];91.0538:[c]1[c][c]c([c][c]1)[c];96.0445:[c]([c])c([c]c=O)[n];101.0373:[c]1[c][c][c]c([c]1)n[c];102.0466:[c]1[c][c]c([c][c]1)[c][c];103.0416:[c]1[c][c][c]c([c]1)n[c];103.0542:[c]1[c][c]c([c][c]1)[c][c];105.0448:[c]1[c][c]c([c][c]1)c=O;116.0054:[c]([c])c1[c]c([c][c]n1)=O;117.0577:[c]1[c][c][c]c([c]1)n[c][c];119.0496:[c]1[c][c]c([c][c]1)c([c])=O;128.0499:[c]1[c][c]c2c([c]1)n[c][c][c]2;129.0469:[c]1[c][c]c2c([c]1)n[c][c][c]2;130.0404:[c]1[c][c]c([c][c]1)c([c][c])=O;130.0647:[c]1[c][c]c2c([c]1)n[c][c][c]2;131.0674:[c]1[c][c]c2c([c]1)n[c][c][c]2;133.0546:[c]1[c][c]c(c([c]1)[n])c([c])=O;146.0597:[c]1[c][c]c2c([c]1)n[c][c]c2=O;147.0631:[c]1[c][c][c]c([c]1)nc([c])[C]=O;158.0586:[c]1[c][c]c2c([c]1)nc([c]c2=O)[C] 173.047678464 CNP0329985 C10H7NO2 53.0011:[C3H2O-H]+;77.0381:[C6H4]+H+;78.045:[C6H4+H]+H+;79.0216:[C5H2O]+H+;81.017:[C4H3NO]+;91.0538:[C7H4+2H]+H+;96.0445:[C5H3NO+2H]+H+;101.0373:[C7H5N-2H]+;102.0466:[C8H5]+H+;103.0416:[C7H5N]+;103.0542:[C8H5+H]+H+;105.0448:[C7H4O]+H+;116.0054:[C7H4NO-2H]+;117.0577:[C8H6N]+H+;119.0496:[C8H5O+H]+H+;128.0499:[C9H6N]+;129.0469:[C9H6N]+H+;130.0404:[C9H5O]+H+;130.0647:[C9H6N+H]+H+;131.0674:[C9H6N+2H]+H+;133.0546:[C8H6NO]+H+;146.0597:[C9H6NO+H]+H+;147.0631:[C9H7NO+H]+H+;158.0586:[C10H7NO]+H+ UHFFFAOYSA PCPFJNLCUUEVDQ 723.5906630665869 53.0011_48.5;77.0381_161.6;78.045_57.3;79.0216_132.2;81.017_57.3;91.0538_337.9;96.0445_98.4;101.0373_70.5;102.0466_587.6;103.0416_97.0;103.0542_411.4;105.0448_749.3;116.0054_205.7;117.0577_142.5;119.0496_98.4;128.0499_367.3;129.0469_161.6;130.0404_54.4;130.0647_866.8;131.0674_67.6;133.0546_61.7;146.0597_999.0;147.0631_69.0;158.0586_50.0 24 52 104 104_CNP0329985 1.0
0.927497840057346 InChI=1S/C10H7NO2/c12-6-8-5-7-3-1-2-4-9(7)11-10(8)13/h1-6H,(H,11,13) 1324.0;1225.0;1325.0;2448.0;1685.0;1325.0;2648.0;2548.0;1573.0;1573.0;1225.0;1673.0;2448.0;1584.0;1673.0;1836.0;808.0;908.0;1225.0;2068.0;2168.0;1224.0;448.0;2167.0;743.0 2 53.0011:[c]([c])[C]=O;77.0381:[c]1[c][c][c][c][c]1;78.045:[c]1[c][c][c][c][c]1;79.0216:[c]([c])[c][c][C]=O;81.017:c([c])([C]=O)[c][n];91.0538:[c]1[c][c]c([c])[c][c]1;95.0493:[c]([c])[c][c][c][C]=O;96.0445:[c]([c])[c][c]n[c][O];101.0373:[c]1[c][c]c([c][c])[c][c]1;102.0466:[c]1[c][c]c([c][c])[c][c]1;103.0416:[c]1[c][c]c([c])c([c]1)[n];103.0542:[c]1[c][c]c([c][c])[c][c]1;105.0448:[c][c][c][c][c][c][C]=O;116.0054:c1([c])[c]c([C]=O)[c]n[c]1;117.0577:[c]1[c][c]c([c][c])c([c]1)[n];119.0496:[c]([c][c][c][c][c][C]=O)[c];128.0499:[c]1[c][c]c2[c][c][c]nc2[c]1;129.0469:[c]1[c][c]c2[c][c][c]nc2[c]1;130.0404:[c]1[c][c]c([c][c][C]=O)[c][c]1;130.0647:[c]1[c][c]c([c][c][C])c([c]1)[n];131.0674:[c]1[c][c]c([c][c][C])c([c]1)[n];133.0546:[c]1[c][c]c([c])c([c]1)n[c][O];146.0597:[c]1[c][c]c2[c][c]c(nc2[c]1)[O];147.0631:[c]([c])c1c([c])[c]c([C])c(n1)[O];158.0586:[c]1[c][c]c2[c]c([C])c(nc2[c]1)[O] 173.047678464 CNP0373883 C10H7NO2 53.0011:[C3H2O-H]+;77.0381:[C6H4]+H+;78.045:[C6H4+H]+H+;79.0216:[C5H3O]+;81.017:[C4HNO+H]+H+;91.0538:[C7H5+H]+H+;95.0493:[C6H4O+2H]+H+;96.0445:[C5H4NO+H]+H+;101.0373:[C8H5]+;102.0466:[C8H5]+H+;103.0416:[C7H5N]+;103.0542:[C8H5+H]+H+;105.0448:[C7H5O]+;116.0054:[C7H2NO]+;117.0577:[C8H5N+H]+H+;119.0496:[C8H6O]+H+;128.0499:[C9H4N+H]+H+;129.0469:[C9H4N+2H]+H+;130.0404:[C9H6O]+;130.0647:[C9H6N+H]+H+;131.0674:[C9H6N+2H]+H+;133.0546:[C8H6NO]+H+;146.0597:[C9H6NO+H]+H+;147.0631:[C9H6NO+2H]+H+;158.0586:[C10H7NO]+H+ UHFFFAOYSA VWHKEYXRRNSJTN 671.1287770799222 53.0011_48.5;77.0381_161.6;78.045_57.3;79.0216_132.2;81.017_57.3;91.0538_337.9;95.0493_337.9;96.0445_98.4;101.0373_70.5;102.0466_587.6;103.0416_97.0;103.0542_411.4;105.0448_749.3;116.0054_205.7;117.0577_142.5;119.0496_98.4;128.0499_367.3;129.0469_161.6;130.0404_54.4;130.0647_866.8;131.0674_67.6;133.0546_61.7;146.0597_999.0;147.0631_69.0;158.0586_50.0 25 52 104 104_CNP0373883 0.959054345497897
0.9147543564379232 InChI=1S/C10H7NO2/c12-6-8-5-4-7-2-1-3-9(13)10(7)11-8/h1-6,13H 1325.0;808.0;908.0;1324.0;1785.0;1836.0;2067.0;1937.0;2167.0;1225.0;1225.0;448.0;2548.0;1937.0;2167.0;1585.0;1685.0;1572.0;1785.0;743.0;1225.0;1584.0;1672.0;1225.0 2 53.0011:[c]([c])[C]=O;77.0381:[c]1[c][c][c][c][c]1;78.045:[c]([c][c])[c][c][c];79.0216:[c][c][c]c([c])[O];81.017:[c]([c])c([C]=O)[n];95.0493:[c]([c][c][c][O])[c][c];96.0445:[c][c][c]c([c][n])[O];101.0373:[c]1[c][c][c]c(c1[c])[n];102.0466:[c]1[c][c][c][c]c1[c][c];103.0416:[c]([c])c1[c][c][c]n[c]1;103.0542:[c]1[c][c][c][c]c1[c][c];105.0448:[c]1[c][c]c([c]c1[c])[O];116.0054:[c]1[c][c]c([c])nc1[C]=O;117.0577:[c]([c][c])c1[c][c][c]n[c]1;119.0496:[c]1[c][c]c([c]c1[c][c])[O];128.0499:[c]1[c][c][c]c2c1[c][c][c]n2;129.0469:[c]1[c][c][c]c2c1[c][c][c]n2;130.0404:[c]([c])c1[c][c]c([C]=O)n[c]1;130.0647:[c]([c][c])c1[c][c]c([C])n[c]1;131.0674:[c]([c][c])c1[c][c]c([C])n[c]1;133.0546:[c]1[c][c]c(c(c1[c][c])[n])[O];146.0597:[c]1[c][c]c(c2c1[c][c][c]n2)[O];147.0631:[c]1[c]c([c])c(c([c])[O])nc1[C];158.0586:[c]1[c][c]c(c2c1[c][c]c([C])n2)[O] 173.047678464 CNP0205106 C10H7NO2 53.0011:[C3H2O-H]+;77.0381:[C6H2+2H]+H+;78.045:[C6H5]+H+;79.0216:[C5H4O-H]+;81.017:[C4H3NO]+;95.0493:[C6H5O+H]+H+;96.0445:[C5H4NO+H]+H+;101.0373:[C7H3N]+;102.0466:[C8H4+H]+H+;103.0416:[C7H4N]+H+;103.0542:[C8H4+2H]+H+;105.0448:[C7H5O]+;116.0054:[C7H2NO]+;117.0577:[C8H5N+H]+H+;119.0496:[C8H6O]+H+;128.0499:[C9H4N+H]+H+;129.0469:[C9H4N+2H]+H+;130.0404:[C8H5NO-H]+;130.0647:[C9H6N+H]+H+;131.0674:[C9H6N+2H]+H+;133.0546:[C8H6NO]+H+;146.0597:[C9H6NO+H]+H+;147.0631:[C9H6NO+2H]+H+;158.0586:[C10H7NO]+H+ UHFFFAOYSA SLBPIHCMXPQAIQ 661.9077113179658 53.0011_48.5;77.0381_161.6;78.045_57.3;79.0216_132.2;81.017_57.3;95.0493_337.9;96.0445_98.4;101.0373_70.5;102.0466_587.6;103.0416_97.0;103.0542_411.4;105.0448_749.3;116.0054_205.7;117.0577_142.5;119.0496_98.4;128.0499_367.3;129.0469_161.6;130.0404_54.4;130.0647_866.8;131.0674_67.6;133.0546_61.7;146.0597_999.0;147.0631_69.0;158.0586_50.0 24 52 104 104_CNP0205106 0.9526166668711692
0.8922994639914495 InChI=1S/C10H7NO2/c12-10-5-1-4-9(13-10)8-3-2-6-11-7-8/h1-7H 808.0;808.0;708.0;1539.0;1932.0;708.0;2032.0;808.0;1068.0;2196.0;972.0;2032.0;708.0;2132.0;2396.0;808.0;2132.0;708.0;720.0;1932.0;1903.0;972.0;2044.0 2 53.0011:[c]([c])c=O;77.0381:[c]([c][c])[c]-[c][c];78.045:[c]([c][c])[c]-[c][c];79.0216:[c]([c][c]c=O)[c];81.017:[c]([c]n[c])-[c]o;91.0538:[c]([c])[c]-[c][c][c][c];95.0493:[c]([c][c])c(-[c][c])o;96.0445:c([c])([c]n[c])-[c]o;101.0373:[c]([c][c])[c]-[c][c]n[c];103.0416:[c]1[c][c]n[c]c1-[c][c];105.0448:[c]([c])[c]-c([c][c][c])o;116.0054:[c]1[c][c]n[c]c1-[c]o[c];117.0577:[c]1[c][c]n[c]c1-[c][c][c];119.0496:[c]([c])[c]-[c][c][c][c]c=O;128.0499:[c]1[c][c]n[c]c1-[c][c][c][c];129.0469:[c]1[c][c]n[c]c1-[c][c][c][c];130.0404:[c]1[c][c]n[c]c1-c([c])o[c];130.0647:[c]1[c][c]n[c]c1-[c][c][c][c];131.0674:[c]1[c][c]n[c]c1-[c][c][c][c];133.0546:[c]1[c][c]n[c]c1-c([c][c])o;146.0597:[c]1[c][c]n[c]c1-c([c][c][c])o;147.0631:[c]1[c][c]n[c]c1-c([c][c][c])o;158.0586:[c]1[c][c]n[c]c1-[c][c][c][c]c=O 173.047678464 CNP0363614 C10H7NO2 53.0011:[C3H2O-H]+;77.0381:[C6H4]+H+;78.045:[C6H4+H]+H+;79.0216:[C5H3O]+;81.017:[C4H2NO]+H+;91.0538:[C7H5+H]+H+;95.0493:[C6H4O+2H]+H+;96.0445:[C5H3NO+2H]+H+;101.0373:[C7H5N-2H]+;103.0416:[C7H5N]+;105.0448:[C7H5O]+;116.0054:[C7H4NO-2H]+;117.0577:[C8H6N]+H+;119.0496:[C8H5O+H]+H+;128.0499:[C9H7N-H]+;129.0469:[C9H7N]+;130.0404:[C8H5NO-H]+;130.0647:[C9H7N]+H+;131.0674:[C9H7N+H]+H+;133.0546:[C8H6NO]+H+;146.0597:[C9H7NO]+H+;147.0631:[C9H7NO+H]+H+;158.0586:[C10H7NO]+H+ UHFFFAOYSA KVSOUDFOHIENPY 645.659560803533 53.0011_48.5;77.0381_161.6;78.045_57.3;79.0216_132.2;81.017_57.3;91.0538_337.9;95.0493_337.9;96.0445_98.4;101.0373_70.5;103.0416_97.0;105.0448_749.3;116.0054_205.7;117.0577_142.5;119.0496_98.4;128.0499_367.3;129.0469_161.6;130.0404_54.4;130.0647_866.8;131.0674_67.6;133.0546_61.7;146.0597_999.0;147.0631_69.0;158.0586_50.0 23 52 104 104_CNP0363614 0.9279695042526952
0.8651389846455889 InChI=1S/C10H7NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,11H 1091.0;1573.0;1091.0;1225.0;1574.0;1325.0;1191.0;1291.0;1968.0;1672.0;1773.0;448.0;1574.0;2167.0;1574.0;1324.0;1674.0;743.0;1772.0;348.0;1773.0 2 53.0011:[c]([c])[C]=O;77.0381:[c]1[c][c][c][c][c]1;78.045:[c]1[c][c][c][c][c]1;81.017:[c]([c][n])C([C])=O;91.0538:[c]1[c][c]c([c])[c][c]1;101.0373:[c]1[c][c]c([c][c])[c][c]1;102.0466:[c]1[c][c]c([c][c])[c][c]1;103.0416:[c]1[c][c][c]c([c]1)n[c];103.0542:[c]1[c][c]c([c][c])[c][c]1;116.0054:[c]([c])c1[c]c([c]n1)[C]=O;117.0577:[c]1[c][c]c2[c][c]nc2[c]1;119.0496:[c]1[c][c]c([c][C]=O)[c][c]1;128.0499:[c]1[c][c]c2c([c]nc2[c]1)[C];129.0469:[c]1[c][c]c2c([c]nc2[c]1)[C];130.0404:[c]1[c][c]c(c([c])[C]=O)[c][c]1;130.0647:[c]1[c][c]c2c([c]nc2[c]1)[C];131.0674:[c]1[c][c]c2c([c]nc2[c]1)[C];133.0546:[c]([c])c1c([c])c([c]n1)[C]=O;146.0597:[c]1[c][c]c2c([c]nc2[c]1)[C]=O;147.0631:[c]([c])c1c([c])c([c]n1)C([C])=O;158.0586:[c]1[c][c]c2c([c]nc2[c]1)C([C])=O 173.047678464 CNP0083847 C10H7NO2 53.0011:[C3HO]+;77.0381:[C6H4]+H+;78.045:[C6H4+H]+H+;81.017:[C4H3NO]+;91.0538:[C7H4+2H]+H+;101.0373:[C8H5]+;102.0466:[C8H5]+H+;103.0416:[C7H6N-H]+;103.0542:[C8H5+H]+H+;116.0054:[C7H4NO-2H]+;117.0577:[C8H6N]+H+;119.0496:[C8H4O+2H]+H+;128.0499:[C9H6N]+;129.0469:[C9H6N]+H+;130.0404:[C9H5O]+H+;130.0647:[C9H6N+H]+H+;131.0674:[C9H6N+2H]+H+;133.0546:[C8H5NO+H]+H+;146.0597:[C9H6NO+H]+H+;147.0631:[C9H6NO+2H]+H+;158.0586:[C10H7NO]+H+ UHFFFAOYSA KPDBTUMJILFRNQ 626.0064915444555 53.0011_48.5;77.0381_161.6;78.045_57.3;81.017_57.3;91.0538_337.9;101.0373_70.5;102.0466_587.6;103.0416_97.0;103.0542_411.4;116.0054_205.7;117.0577_142.5;119.0496_98.4;128.0499_367.3;129.0469_161.6;130.0404_54.4;130.0647_866.8;131.0674_67.6;133.0546_61.7;146.0597_999.0;147.0631_69.0;158.0586_50.0 21 52 104 104_CNP0083847 0.928166835738766
0.8541606926928713 InChI=1S/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13) 348.0;708.0;448.0;696.0;708.0;796.0;1584.0;1191.0;1060.0;2067.0;2067.0;448.0;2167.0;696.0;348.0;796.0;743.0;1584.0;1584.0;712.0;1684.0 2 53.0011:[C](=[C])[C]=O;77.0381:[c]1[c][c][c][c][c]1;78.045:[c]1[c][c][c][c][c]1;79.0216:[C](=[C][c][c])[C]=O;91.0538:[c]1[c][c]c([C])[c][c]1;95.0493:[c]([c])[c][C]=[C][C][O];101.0373:[c]1[c][c][c]c([c]1)C#N;102.0466:[c]1[c][c]c([C]=[C])[c][c]1;103.0416:[c]1[c][c][c]c([c]1)C#N;103.0542:[c]1[c][c]c([C]=[C])[c][c]1;105.0448:[c][c][c][c][C]=[C][C]=O;116.0054:[C](=[C]c([c])[c]C#N)[C]=O;117.0577:[c]1[c][c]c([C])c([c]1)C#N;119.0496:[c]([c][c][c][C]=[C][C]=O)[c];128.0499:[c]1[c][c]c([C]=[C])c([c]1)C#N;129.0469:[c]1[c][c]c([C]=[C])c([c]1)C#N;130.0404:[c]1[c][c]c([C]=[C][C]=O)[c][c]1;133.0546:[c]1[c][c]c([C]=[C][C][O])[c][c]1;146.0597:[c]([c])c(C#N)c([c])[C]=[C][C][O];147.0631:[c]([c])c(C#N)c([c])[C]=[C][C][O];158.0586:[c]1[c][c]c([C]=[C][C][O])c([c]1)C#N 173.047678464 CNP0133457 C10H7NO2 53.0011:[C3HO]+;77.0381:[C6H4]+H+;78.045:[C6H4+H]+H+;79.0216:[C5H2O]+H+;91.0538:[C7H5+H]+H+;95.0493:[C6H5O+H]+H+;101.0373:[C7H4N-H]+;102.0466:[C8H5]+H+;103.0416:[C7H4N]+H+;103.0542:[C8H5+H]+H+;105.0448:[C7H4O]+H+;116.0054:[C7H2NO]+;117.0577:[C8H5N+H]+H+;119.0496:[C8H5O+H]+H+;128.0499:[C9H5N]+H+;129.0469:[C9H5N+H]+H+;130.0404:[C9H5O]+H+;133.0546:[C9H7O+H]+H+;146.0597:[C9H6NO+H]+H+;147.0631:[C9H6NO+2H]+H+;158.0586:[C10H7NO]+H+ UHFFFAOYSA HQVOPXGNHGTKOD 618.06270199105 53.0011_48.5;77.0381_161.6;78.045_57.3;79.0216_132.2;91.0538_337.9;95.0493_337.9;101.0373_70.5;102.0466_587.6;103.0416_97.0;103.0542_411.4;105.0448_749.3;116.0054_205.7;117.0577_142.5;119.0496_98.4;128.0499_367.3;129.0469_161.6;130.0404_54.4;133.0546_61.7;146.0597_999.0;147.0631_69.0;158.0586_50.0 21 52 104 104_CNP0133457 0.907659524739263
0.8244639280082179 InChI=1S/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,12H 1629.0;1224.0;1324.0;2448.0;1684.0;1324.0;2548.0;2648.0;1324.0;1224.0;1831.0;1224.0;1529.0;1584.0;1931.0;1629.0;1831.0;1831.0;1324.0;1931.0;2031.0;1324.0;1324.0;2031.0;607.0 2 53.0011:c([c])([c])[O];77.0381:[c]1[c][c][c][c][c]1;78.045:[c]1[c][c][c][c][c]1;79.0216:[c]([c][c][c])[c][O];81.017:[c]([c])[c][c]N=O;91.0538:[c]1[c][c]c([c])[c][c]1;95.0493:[c]([c])[c][c][c][c][O];96.0445:[c]([c])[c][c][c]N=O;101.0373:[c]1[c][c]c([c][c])[c][c]1;102.0466:[c]1[c][c]c([c][c])[c][c]1;103.0416:[c]1[c][c][c]c([c]1)[c][N];103.0542:[c]1[c][c]c([c][c])[c][c]1;105.0448:[c]1[c]c([c])[c][c]c1[O];116.0054:[c]1[c]c([c])[c]c([c]1)N=O;117.0577:[c]1[c][c]c([c])c([c]1)[c][N];119.0496:[c]([c])c1[c][c][c]c([c]1)[O];128.0499:[c]1[c][c]c([c][c])c([c]1)[c][N];129.0469:[c]1[c][c]c([c][c])c([c]1)[c][N];130.0404:[c]1[c][c]c([c])c([c]1)[c]N=O;130.0647:[c]1[c][c]c([c][c])c([c]1)[c][N];131.0674:[c]1[c][c]c([c][c])c([c]1)[c][N];133.0546:[c]1[c][c]c([c])c([c]1)[c]N=O;146.0597:[c]1[c][c]c([c][c])c([c]1)[c]N=O;147.0631:[c]([c])c1c([c])[c][c]c(c1[N])[O];158.0586:[c]1[c][c]c2[c][c]c(c(c2[c]1)[N])[O] 173.047678464 CNP0362281 C10H7NO2 53.0011:[C3H2O-H]+;77.0381:[C6H4]+H+;78.045:[C6H4+H]+H+;79.0216:[C5H3O]+;81.017:[C4HNO+H]+H+;91.0538:[C7H5+H]+H+;95.0493:[C6H5O+H]+H+;96.0445:[C5H3NO+2H]+H+;101.0373:[C8H6-H]+;102.0466:[C8H6]+;103.0416:[C7H4N]+H+;103.0542:[C8H6]+H+;105.0448:[C7H4O]+H+;116.0054:[C7H2NO]+;117.0577:[C8H5N+H]+H+;119.0496:[C8H5O+H]+H+;128.0499:[C9H6N]+;129.0469:[C9H6N]+H+;130.0404:[C8H5NO-H]+;130.0647:[C9H6N+H]+H+;131.0674:[C9H6N+2H]+H+;133.0546:[C8H5NO+H]+H+;146.0597:[C9H6NO+H]+H+;147.0631:[C9H6NO+2H]+H+;158.0586:[C10H7NO]+H+ UHFFFAOYSA YXAOOTNFFAQIPZ 596.5744003419492 53.0011_48.5;77.0381_161.6;78.045_57.3;79.0216_132.2;81.017_57.3;91.0538_337.9;95.0493_337.9;96.0445_98.4;101.0373_70.5;102.0466_587.6;103.0416_97.0;103.0542_411.4;105.0448_749.3;116.0054_205.7;117.0577_142.5;119.0496_98.4;128.0499_367.3;129.0469_161.6;130.0404_54.4;130.0647_866.8;131.0674_67.6;133.0546_61.7;146.0597_999.0;147.0631_69.0;158.0586_50.0 25 52 104 104_CNP0362281 0.8909513197396938
0.8112267133041158 InChI=1S/C10H7NO2/c12-6-7-4-5-11-10-8(7)2-1-3-9(10)13/h1-6,13H 1324.0;808.0;908.0;1324.0;1785.0;2067.0;1836.0;2167.0;1225.0;1224.0;448.0;2648.0;1936.0;2167.0;1584.0;1572.0;743.0;1573.0;1584.0;1672.0;1673.0 2 53.0011:[c]([c])[C]=O;77.0381:[c]1[c][c][c][c][c]1;79.0216:[c]([c])[c][c][C]=O;81.017:[c]([c][c][C]=O)[n];95.0493:[c]([c][c])[c][c][C]=O;96.0445:[c]([c])c([c]n[c])[O];101.0373:[c]1[c][c][c]c([c]1)n[c];103.0416:[c]([c])c1[c][c][c]n[c]1;105.0448:[c]1[c][c]c([c]c1[c])[O];116.0054:[c]1[c]c([C]=O)[c]c([c])n1;117.0577:[c]([c][c])c1[c][c][c]n[c]1;119.0496:[c]1[c][c]c([c]c1[c][c])[O];128.0499:[c]1[c][c][c]c2c1[c][c][c]n2;129.0469:[c]1[c][c][c]c2c1[c][c][c]n2;130.0404:[c]([c])c1c([c][c]n[c]1)[C]=O;130.0647:[c]([c][c])c1c([c][c]n[c]1)[C];131.0674:[c]([c][c])c1c([c][c]n[c]1)[C];133.0546:[c]1[c][c]c(c([c]1)n[c][c])[O];146.0597:[c]1[c][c]c(c2c1[c][c][c]n2)[O];147.0631:[c]1[c]c([C])c([c])c(c([c])[O])n1;158.0586:[c]1[c][c]c(c2c1c([c][c]n2)[C])[O] 173.047678464 CNP0289572 C10H7NO2 53.0011:[C3H2O-H]+;77.0381:[C6H2+2H]+H+;79.0216:[C5H3O]+;81.017:[C4H3NO]+;95.0493:[C6H4O+2H]+H+;96.0445:[C5H4NO+H]+H+;101.0373:[C7H3N]+;103.0416:[C7H4N]+H+;105.0448:[C7H4O]+H+;116.0054:[C7H2NO]+;117.0577:[C8H5N+H]+H+;119.0496:[C8H5O+H]+H+;128.0499:[C9H4N+H]+H+;129.0469:[C9H4N+2H]+H+;130.0404:[C8H5NO-H]+;130.0647:[C9H6N+H]+H+;131.0674:[C9H6N+2H]+H+;133.0546:[C8H6NO]+H+;146.0597:[C9H6NO+H]+H+;147.0631:[C9H6NO+2H]+H+;158.0586:[C10H7NO]+H+ UHFFFAOYSA PYOVEJVKZRJJQK 586.9960753770531 53.0011_48.5;77.0381_161.6;79.0216_132.2;81.017_57.3;95.0493_337.9;96.0445_98.4;101.0373_70.5;103.0416_97.0;105.0448_749.3;116.0054_205.7;117.0577_142.5;119.0496_98.4;128.0499_367.3;129.0469_161.6;130.0404_54.4;130.0647_866.8;131.0674_67.6;133.0546_61.7;146.0597_999.0;147.0631_69.0;158.0586_50.0 21 52 104 104_CNP0289572 0.8918674615929695
0.7800996936781311 InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/p-1 448.0;796.0;1056.0;348.0;360.0;696.0;348.0;448.0;960.0;1256.0;1520.0 2 53.0011:[C](=[C])[C]=O;103.0416:[C]([C])([C]([C][O])[O])[O];105.0448:[C]([C])([C]([C][O])[O])[O];117.0577:[C]([C])([C]([C]([C])[O])[O])[O];128.0499:[C]1=[C][C]([C]([C]([C]1)[O])[O])[O];129.0469:[C]1=[C][C]([C]([C]([C]1)[O])[O])[O];130.0647:[C]1=[C][C]([C]([C]([C]1)[O])[O])[O];131.0674:[C]1=[C][C]([C]([C]([C]1)[O])[O])[O];146.0597:[C](=[C][C]([C]([C][O])[O])[O])[C]=O;147.0631:[C]([C][C]([C]([C][O])[O])[O])[C]=O;158.0586:C1(=[C][C]([C]([C]([C]1)[O])[O])[O])[C]=O 173.04554696791 CNP0083464 C7H9O5- 53.0011:[C3HO]+;103.0416:[C4H8O3-H]+;105.0448:[C4H8O3]+H+;117.0577:[C5H9O3]+;128.0499:[C6H9O3-H]+;129.0469:[C6H9O3]+;130.0647:[C6H9O3]+H+;131.0674:[C6H9O3+H]+H+;146.0597:[C6H7O4+2H]+H+;147.0631:[C6H8O4+2H]+H+;158.0586:[C7H9O4]+H+ UHFFFAOYSA JXOHGGNKMLTUBP 564.4728546066002 53.0011_48.5;103.0416_97.0;105.0448_749.3;117.0577_142.5;128.0499_367.3;129.0469_161.6;130.0647_866.8;131.0674_67.6;146.0597_999.0;147.0631_69.0;158.0586_50.0 11 52 104 104_CNP0083464 0.8830376623615311
0.6815451119343711 InChI=1S/C10H7NO2/c11-4-7-1-6-2-9-10(3-8(6)7)13-5-12-9/h2-3,7H,1,5H2 720.0;1932.0;820.0;1572.0;1168.0;1572.0;2044.0;1168.0;1616.0;1616.0;1068.0;2032.0;1068.0;1224.0;1168.0;720.0;1416.0;2032.0;1168.0 2 53.0011:[c][c][c][O];77.0381:c1([C][C]c1[c])[c];78.045:c1([C][C]c1[c])[c];79.0216:[c]([c])c([c])O[C];91.0538:c1([C])[c][c][c][c][c]1;101.0373:c12[C][C]c2[c][c][c][c]1;102.0466:c12[C][C]c2[c][c][c][c]1;103.0416:c1([C][C](C#N)c1[c])[c];103.0542:c12[C][C]c2[c][c][c][c]1;105.0448:[c]1[c][c]c([c][c]1)O[C];117.0577:[c]([c])c([c][c])[C]([C])C#N;119.0496:c12[C][C]c2[c][c]c([c]1)[O];128.0499:c12[C][C](C#N)c2[c][c][c][c]1;129.0469:c12[C][C](C#N)c2[c][c][c][c]1;130.0404:c12[C][C]c2[c]c([c][c]1)O[C];133.0546:c12[C][C]c2[c]c([c][c]1)O[C];146.0597:[c]1[c][c]c([c]c1[C]C#N)O[C];147.0631:[c]([c])c([c][c]O[C])[C]([C])C#N;158.0586:c12[C][C](C#N)c2[c]c([c][c]1)O[C] 173.047678464 CNP0047684 C10H7NO2 53.0011:[C3HO]+;77.0381:[C6H5]+;78.045:[C6H5]+H+;79.0216:[C5H4O-H]+;91.0538:[C7H4+2H]+H+;101.0373:[C8H5]+;102.0466:[C8H5]+H+;103.0416:[C7H5N]+;103.0542:[C8H5+H]+H+;105.0448:[C7H4O]+H+;117.0577:[C8H5N+H]+H+;119.0496:[C8H5O+H]+H+;128.0499:[C9H5N]+H+;129.0469:[C9H5N+H]+H+;130.0404:[C9H7O-H]+;133.0546:[C9H7O+H]+H+;146.0597:[C9H5NO+2H]+H+;147.0631:[C9H7NO+H]+H+;158.0586:[C10H7NO]+H+ UHFFFAOYSA JJWVROPXUHNEPC 493.15967945438274 53.0011_48.5;77.0381_161.6;78.045_57.3;79.0216_132.2;91.0538_337.9;101.0373_70.5;102.0466_587.6;103.0416_97.0;103.0542_411.4;105.0448_749.3;117.0577_142.5;119.0496_98.4;128.0499_367.3;129.0469_161.6;130.0404_54.4;133.0546_61.7;146.0597_999.0;147.0631_69.0;158.0586_50.0 19 52 104 104_CNP0047684 0.8072198306912411
0.6772961978114195 InChI=1S/C10H7NO2/c1-2-11-5-8-4-10-9(3-7(1)8)12-6-13-10/h1-5H,6H2 720.0;1944.0;820.0;1944.0;2144.0;2550.0;2044.0;2197.0;2045.0;2550.0;2044.0;2297.0;2297.0;2144.0;1945.0;2045.0;1224.0;2145.0;720.0;1944.0;2045.0;2144.0;2044.0 2 53.0011:c([c])([c])[O];77.0381:[c]1[c][c][c][c][c]1;78.045:[c][c][c]c([c])[c];79.0216:[c]([c])c([c])O[C];81.017:[c]([c][c][O])[c][n];91.0538:[c][c]c([c])c([c])[c];95.0493:[c][c][c][c][c]O[C];96.0445:[c]([c][c]O[C])[c][n];101.0373:c1([c])[c][c][c][c]c1[c];102.0466:c1([c])[c][c][c][c]c1[c];103.0416:[c]1[c]c([c])c([c])[c]n1;103.0542:c1([c])[c][c][c][c]c1[c];105.0448:[c]1[c][c]c([c][c]1)O[C];116.0054:[c]1[c]c([c][c]c1[c][n])[O];117.0577:[c]1[c][c][c][c]c1[c]n[c];119.0496:c1([c])[c][c]c([c][c]1)O[C];128.0499:[c]1[c]c2[c][c][c][c]c2[c]n1;129.0469:[c]1[c]c2[c][c][c][c]c2[c]n1;130.0404:[c]1[c]c([c][c]c1[c]n[c])[O];133.0546:[c]1[c][c]c([c]c1[c][n])O[C];146.0597:[c]1[c][c]c([c]c1[c]n[c])O[C];147.0631:[c]1[c][c]c([c]c1[c]n[c])O[C];158.0586:[c]1[c]c2[c][c]c([c]c2[c]n1)O[C] 173.047678464 CNP0204062 C10H7NO2 53.0011:[C3HO]+;77.0381:[C6H2+2H]+H+;78.045:[C6H4+H]+H+;79.0216:[C5H4O-H]+;81.017:[C4H2NO]+H+;91.0538:[C7H5+H]+H+;95.0493:[C6H5O+H]+H+;96.0445:[C5H4NO+H]+H+;101.0373:[C8H4]+H+;102.0466:[C8H4+H]+H+;103.0416:[C7H5N]+;103.0542:[C8H4+2H]+H+;105.0448:[C7H4O]+H+;116.0054:[C7H3NO-H]+;117.0577:[C8H4N+2H]+H+;119.0496:[C8H5O+H]+H+;128.0499:[C9H5N]+H+;129.0469:[C9H5N+H]+H+;130.0404:[C8H4NO]+;133.0546:[C8H5NO+H]+H+;146.0597:[C9H6NO+H]+H+;147.0631:[C9H6NO+2H]+H+;158.0586:[C10H7NO]+H+ UHFFFAOYSA DWFDGERFICTFQW 490.0852048668432 53.0011_48.5;77.0381_161.6;78.045_57.3;79.0216_132.2;81.017_57.3;91.0538_337.9;95.0493_337.9;96.0445_98.4;101.0373_70.5;102.0466_587.6;103.0416_97.0;103.0542_411.4;105.0448_749.3;116.0054_205.7;117.0577_142.5;119.0496_98.4;128.0499_367.3;129.0469_161.6;130.0404_54.4;133.0546_61.7;146.0597_999.0;147.0631_69.0;158.0586_50.0 23 52 104 104_CNP0204062 0.8090265563701848
0.6263953353841433 InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) 348.0;1584.0;448.0;1225.0;1584.0;1325.0;1685.0;2067.0;2067.0;2167.0;1572.0;1673.0;1224.0;1773.0;743.0;1584.0;1224.0;2068.0 2 53.0011:[c]([c])[C]=O;77.0381:[c]1[c][c][c][c][c]1;78.045:[c]1[c][c][c][c][c]1;81.017:[c]([c][c][C]=O)[n];101.0373:[c]([c])c1[c][c][c][c]n1;102.0466:[c]1[c][c]c([c][c])[c][c]1;103.0416:[c]1[c][c][c]c([c]1)n[c];103.0542:[c]1[c][c]c([c][c])[c][c]1;116.0054:[c]1[c]c(c([c])[c]n1)[C]=O;117.0577:[c]1[c][c][c]c([c]1)n[c][c];119.0496:[c]1[c][c]c([c][C][O])[c][c]1;128.0499:[c]1[c][c]c2[c][c][c]nc2[c]1;129.0469:[c]1[c][c]c2[c][c][c]nc2[c]1;130.0404:[c]([c])c1[c]c([c][c]n1)[C]=O;133.0546:[c]([c])c1[c]c([c][c]n1)[C][O];146.0597:[c]([c])c1c([c])c([c][c]n1)[C][O];147.0631:[c]([c])c1c([c])c([c][c]n1)[C][O];158.0586:[c]1[c][c]c2c([c][c]nc2[c]1)[C][O] 173.047678464 CNP0296019 C10H7NO2 53.0011:[C3O]+H+;77.0381:[C6H4]+H+;78.045:[C6H4+H]+H+;81.017:[C4HNO+H]+H+;101.0373:[C7H3N]+;102.0466:[C8H4+H]+H+;103.0416:[C7H5N]+;103.0542:[C8H4+2H]+H+;116.0054:[C7H2NO]+;117.0577:[C8H6N]+H+;119.0496:[C8H5O+H]+H+;128.0499:[C9H5N]+H+;129.0469:[C9H5N+H]+H+;130.0404:[C8H3NO]+H+;133.0546:[C8H5NO+H]+H+;146.0597:[C9H6NO+H]+H+;147.0631:[C9H6NO+2H]+H+;158.0586:[C10H7NO]+H+ UHFFFAOYSA VQMSRUREDGBWKT 453.2538160724293 53.0011_48.5;77.0381_161.6;78.045_57.3;81.017_57.3;101.0373_70.5;102.0466_587.6;103.0416_97.0;103.0542_411.4;116.0054_205.7;117.0577_142.5;119.0496_98.4;128.0499_367.3;129.0469_161.6;130.0404_54.4;133.0546_61.7;146.0597_999.0;147.0631_69.0;158.0586_50.0 18 52 104 104_CNP0296019 0.7841288659927236
0.4250562974885093 InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H 1224.0;1931.0;1324.0;1831.0;1931.0;1324.0;1931.0;1324.0;2031.0;1224.0;1224.0;607.0;2031.0 2 77.0381:[c]1[c][c][c][c][c]1;78.045:[c]1[c][c][c][c][c]1;81.017:[c][c][c][c]N=O;91.0538:[c]1[c][c]c([c])[c][c]1;101.0373:[c]1[c][c]c([c][c])[c][c]1;102.0466:[c]1[c][c]c([c][c])[c][c]1;103.0542:[c]1[c][c]c([c][c])[c][c]1;116.0054:[c]1[c][c]c([c]c1[c])N=O;130.0404:[c]1[c][c]c(c([c][c])[c]1)N=O;133.0546:[c]1[c][c]c(c([c][c])[c]1)N=O;146.0597:[c]1[c][c]c(c([c][c])c1[c])N=O;147.0631:[c]1[c][c]c(c([c][c])c1[c])N=O;158.0586:[c]1[c][c]c2[c][c][c]c(c2[c]1)N=O 173.047678464 CNP0415719 C10H7NO2 77.0381:[C6H4]+H+;78.045:[C6H4+H]+H+;81.017:[C4H3NO]+;91.0538:[C7H5+H]+H+;101.0373:[C8H6-H]+;102.0466:[C8H6]+;103.0542:[C8H6]+H+;116.0054:[C7H4NO-2H]+;130.0404:[C8H5NO-H]+;133.0546:[C8H5NO+H]+H+;146.0597:[C9H6NO+H]+H+;147.0631:[C9H6NO+2H]+H+;158.0586:[C10H7NO]+H+ UHFFFAOYSA RJKGJBPXVHTNJL 307.56676814033887 77.0381_161.6;78.045_57.3;81.017_57.3;91.0538_337.9;101.0373_70.5;102.0466_587.6;103.0542_411.4;116.0054_205.7;130.0404_54.4;133.0546_61.7;146.0597_999.0;147.0631_69.0;158.0586_50.0 13 52 104 104_CNP0415719 0.6524215400794374
0.3019250680713362 InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) 1115.0;1115.0;958.0;1048.0;1423.0;710.0;1731.0 2 81.017:[N]=cnc(=[N])[n];95.0493:[C]([C])N=cn[c][n];96.0445:[C]([C])N=cnc=[N];114.9719:Clc([n])nc(=[N])[n];116.0054:Clc([n])nc=N[C];146.0597:[C]([C])N=cn[c]n[c]Cl;147.0631:[C]([C])N=c(n[c]Cl)n[c] 173.04682293599998 CNP0317133 C5H8ClN5 81.017:[C2H3N4-2H]+;95.0493:[C4H6N3-H]+;96.0445:[C4H7N3-H]+;114.9719:[C2H2ClN4-2H]+;116.0054:[C3H3ClN3]+;146.0597:[C5H6ClN3+2H]+H+;147.0631:[C5H7ClN3+2H]+H+ UHFFFAOYSA IVENSCMCQBJAKW 218.47016020216253 81.017_57.3;95.0493_337.9;96.0445_98.4;114.9719_126.3;116.0054_205.7;146.0597_999.0;147.0631_69.0 7 52 104 104_CNP0317133 0.5816984397453485
1.0 InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9) 1291.0;1731.0;1630.0;348.0;348.0;1531.0;843.0;305.0 2 54.034:[C]([C])([C])[N];79.0204:[C]([C][c][c])[C]=O;81.0164:[C]([C][c][n])[C]=O;81.0444:c1([C])[c]n[c]n1;82.048:c1([C])[c]n[c]n1;109.0516:[C]([C]c([c])n[c])[C]=O;122.0616:[C]([C]c1[c]n[c]n1)([C])[N];123.0629:[C]([C]c1[c]n[c]n1)[C]=O 139.074561908 CNP0338079 C6H9N3O 54.034:[C3H6N-2H]+;79.0204:[C5H5O-2H]+;81.0164:[C4H4NO-H]+;81.0444:[C4H5N2]+;82.048:[C4H5N2]+H+;109.0516:[C6H7NO]+;122.0616:[C6H9N3-H]+;123.0629:[C6H6N2O]+H+ UHFFFAOYSA VYOIELONWKIZJS 228.07345904111853 54.034_35.5;79.0204_499.5;81.0164_48.0;81.0444_999.0;82.048_18.5;109.0516_18.5;122.0616_144.9;123.0629_36.5 8 13 363 363_CNP0338079 1.0
0.9562947147816052 InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9) 917.0;1466.0;1070.0;1101.0;970.0;753.0;1223.0;360.0;710.0 2 54.034:[c]([C])n[c];63.9973:[c]([c][n])c=[N];79.0204:c([c])([C])c(=[N])[n];81.0164:[c]([c]n[c])[C][O];81.0444:c([c])([C])c(=[N])[n];82.048:c([C])([n])nc=[N];109.0516:[c]([C])n[c]c([C][O])[c];122.0616:c1([C])n[c]c([C])c(=[N])n1;123.0629:[c]([C])n[c]c([C][O])c=[N] 139.074561908 CNP0300516 C6H9N3O 54.034:[C3H4N]+;63.9973:[C3H2N2-2H]+;79.0204:[C4H4N2-H]+;81.0164:[C4H4NO-H]+;81.0444:[C4H4N2]+H+;82.048:[C3H5N3-H]+;109.0516:[C6H7NO]+;122.0616:[C6H7N3]+H+;123.0629:[C6H8N2O-H]+ UHFFFAOYSA VUTBELPREDJDDH 218.10544346298065 54.034_35.5;63.9973_104.9;79.0204_499.5;81.0164_48.0;81.0444_999.0;82.048_18.5;109.0516_18.5;122.0616_144.9;123.0629_36.5 9 13 363 363_CNP0300516 0.9712517092819449
0.6734842867997373 InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3,9H,4-5H2,1-2H3/p-1 1256.0;1056.0;1044.0;460.0 2 79.0204:[C](=[C]C([C])=O)[C];81.0444:[C](=[C]C([C])=O)[C];82.048:C(=[C])([C][C][C])[O-];122.0616:[C]1=[C]C([C]C([C])([C])[C]1)=O 139.07645317191 CNP0027697 C8H11O2- 79.0204:[C5H5O-2H]+;81.0444:[C5H5O]+;82.048:[C5H6O]+;122.0616:[C8H11O-H]+ UHFFFAOYSA PQZVNKWTNLBLHJ 153.60389090025683 79.0204_499.5;81.0444_999.0;82.048_18.5;122.0616_144.9 4 13 363 363_CNP0027697 0.8304045285611493
1.0 InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H 1325.0;1325.0;1225.0;1574.0;1225.0;1225.0;1224.0;1325.0;1325.0;2069.0;448.0;1225.0;2167.0;743.0;1226.0;1224.0;1324.0 2 42.0342:[c]([c])[n];51.0236:[c]([c][c])[c];53.039:[c]([c][c])[c];65.0396:[c]([c][c][c])[c];66.0342:[c]([c][c])[c][n];67.0428:[c]([c][c])[c][n];68.0134:[c]([C]=O)n[c];68.0502:[c]([c][c])[c][n];79.0185:[c][c][c][c][C]=O;79.0533:[c]([c][c][c][C])[c];80.0493:[c]1[c][c][c]n[c]1;81.0339:[c][c][c][c][C]=O;81.0574:[c]([c])nc([c])[C];92.0504:[c]1[c][c]c([C])n[c]1;93.044:[c]([c][c][c][C]=O)[c];94.0293:[c]([c])nc([c])[C]=O;96.0446:[c]([c])nc([c])[C]=O 107.03711378 CNP0343249 C6H5NO 42.0342:[C2H2N+H]+H+;51.0236:[C4H4-H]+;53.039:[C4H4]+H+;65.0396:[C5H4]+H+;66.0342:[C4H4N]+;67.0428:[C4H4N]+H+;68.0134:[C3H2NO]+;68.0502:[C4H4N+H]+H+;79.0185:[C5H4O-H]+;79.0533:[C6H5+H]+H+;80.0493:[C5H4N+H]+H+;81.0339:[C5H4O]+H+;81.0574:[C5H4N+2H]+H+;92.0504:[C6H5N]+H+;93.044:[C6H5O]+;94.0293:[C5H4NO]+;96.0446:[C5H4NO+H]+H+ UHFFFAOYSA CSDSSGBPEUDDEE 484.6712123389346 42.0342_67.3;51.0236_104.0;53.039_550.5;65.0396_244.7;66.0342_110.1;67.0428_161.1;68.0134_110.1;68.0502_95.8;79.0185_63.2;79.0533_81.6;80.0493_795.1;81.0339_191.6;81.0574_71.4;92.0504_118.2;93.044_140.7;94.0293_189.6;96.0446_165.1 17 20 109 109_CNP0343249 1.0
0.9907120599199212 InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H 1324.0;1573.0;1673.0;1574.0;1224.0;1224.0;1225.0;1324.0;1325.0;2069.0;448.0;1225.0;2167.0;743.0;1226.0;1224.0;1324.0 2 42.0342:n([c])[c];51.0236:[c]([c])[c][c];53.039:[c]([c])[c][c];65.0396:[c]([c][c])[c][c];66.0342:[c][c][c]n[c];67.0428:[c][c][c]n[c];68.0134:[c]([c][n])[C]=O;68.0502:[c][c][c]n[c];79.0185:[c]([c])c([c])[C]=O;79.0533:[c]([c][c])c([c])[C];80.0493:[c]1[c][c]n[c][c]1;81.0339:[c]([c])c([c])[C]=O;81.0574:c([c])([c]n[c])[C];92.0504:[c]1[c][c]n[c]c1[C];93.044:[c]([c][c])c([c])[C]=O;94.0293:c([c])([c]n[c])[C]=O;96.0446:c([c])([c]n[c])[C]=O 107.03711378 CNP0275958 C6H5NO 42.0342:[C2H2N+H]+H+;51.0236:[C4H3]+;53.039:[C4H3+H]+H+;65.0396:[C5H4]+H+;66.0342:[C4H4N]+;67.0428:[C4H4N]+H+;68.0134:[C3H2NO]+;68.0502:[C4H4N+H]+H+;79.0185:[C5H4O-H]+;79.0533:[C6H5+H]+H+;80.0493:[C5H4N+H]+H+;81.0339:[C5H4O]+H+;81.0574:[C5H4N+2H]+H+;92.0504:[C6H5N]+H+;93.044:[C6H5O]+;94.0293:[C5H4NO]+;96.0446:[C5H4NO+H]+H+ UHFFFAOYSA QJZUKDFHGGYHMC 480.1696151601915 42.0342_67.3;51.0236_104.0;53.039_550.5;65.0396_244.7;66.0342_110.1;67.0428_161.1;68.0134_110.1;68.0502_95.8;79.0185_63.2;79.0533_81.6;80.0493_795.1;81.0339_191.6;81.0574_71.4;92.0504_118.2;93.044_140.7;94.0293_189.6;96.0446_165.1 17 20 109 109_CNP0275958 0.994450026335932
1.0 InChI=1S/C9H16N2O2/c1-2-3-4-5-7-6-8(12)11-9(13)10-7/h7H,2-6H2,1H3,(H2,10,11,12,13) 1509.0;1001.0;1058.0;958.0;1213.0;1509.0;1366.0;961.0;961.0;348.0;961.0;1058.0;348.0;710.0;610.0;348.0;1018.0 2 44.05:[C]([C])[N];69.0706:[C]([C])[C][C][C];72.0438:[C][C]C(=[N])[O];84.0446:[C]([C])[C]C(=[N])[O];85.0392:[C]([C])=NC(=[N])[O];86.0965:[C]([C])[C][C][C][N];97.0641:[C]([C])[C][C][C][C][O];98.0969:[C]([C])[C][C][C][C][N];112.1121:[C]([C])[C][C][C][C]([C])[N];113.0352:[C]1[C]C(=NC(=N1)[O])[O];113.116:[C]([C])[C][C][C][C]([C])[N];114.0915:[C]([C])[C][C][C]C(=[N])[O];128.0578:[C]1([C])[C]C(=NC(=N1)[O])[O];140.1068:[C]([C])[C][C][C][C][C]C(=[N])[O];141.1082:[C]([C])[C][C][C][C][C]C(=[N])[O];155.0701:[C]([C])[C][C]1[C]C(=NC(=N1)[O])[O];157.1336:[C]([C])[C][C][C][C]([C]C(=[N])[O])[N] 184.121177752 CNP0368736 C9H16N2O2 44.05:[C2H3N+2H]+H+;69.0706:[C5H9]+;72.0438:[C3H4NO+H]+H+;84.0446:[C4H6NO]+;85.0392:[C3H2N2O+2H]+H+;86.0965:[C5H9N+2H]+H+;97.0641:[C6H10O-H]+;98.0969:[C6H12N]+;112.1121:[C7H14N]+;113.0352:[C4H5N2O2]+;113.116:[C7H14N]+H+;114.0915:[C6H10NO+H]+H+;128.0578:[C5H7N2O2]+H+;140.1068:[C8H15NO-H]+;141.1082:[C8H15NO]+;155.0701:[C7H11N2O2]+;157.1336:[C8H15N2O+H]+H+ UHFFFAOYSA COAIJFYBVHDGBZ 258.5048584984892 44.05_20.0;69.0706_51.9;72.0438_63.9;84.0446_14.8;85.0392_15.2;86.0965_999.0;97.0641_38.8;98.0969_13.6;112.1121_399.6;113.0352_19.6;113.116_22.0;114.0915_123.9;128.0578_48.0;140.1068_203.8;141.1082_18.4;155.0701_14.8;157.1336_107.9 17 19 110 110_CNP0368736 0.5083841521349064
0.9480043191559822 InChI=1S/C9H16N2O2/c1-6(2)4-5-11-8(12)7(3)10-9(11)13/h6-7H,4-5H2,1-3H3,(H,10,13) 1058.0;653.0;958.0;958.0;610.0;710.0;1378.0;305.0;1170.0;653.0;348.0;710.0;610.0;696.0;653.0 2 44.05:[C]([C])[N];72.0438:[C]([C])N=[C][O];84.0446:[C]([C])C([N][C])=O;85.0392:[C]([C])[N]C(=[N])[O];86.0965:[C]([C][C]([C])[C])[N];87.0996:[C]([C][C]([C])[C])[N];98.0969:[C]([C][C]([C])[C])[N][C];113.0352:[C]1([C])C([N]C(=N1)[O])=O;113.116:[C]([C][C]([C])[C])[N][C]=[N];114.0915:[C]([C][C]([C])[C])[N][C]=O;128.0578:[C]1([C])C(N([C])C(=N1)[O])=O;140.1068:[C]([C][C]([C])[C])[N]C([C][C])=O;141.1082:[C]([C][C]([C])[C])[N]C([C][C])=O;155.0701:[C]([C][C])N1C([C]([C])N=C1[O])=O;157.1336:[C]([C][C]([C])[C])[N]C(=N[C][C])[O] 184.121177752 CNP0292602 C9H16N2O2 44.05:[C2H4N+H]+H+;72.0438:[C3H5NO]+H+;84.0446:[C4H6NO]+;85.0392:[C3H5N2O]+;86.0965:[C5H11N]+H+;87.0996:[C5H11N+H]+H+;98.0969:[C6H10N+H]+H+;113.0352:[C4H5N2O2]+;113.116:[C6H10N2+2H]+H+;114.0915:[C6H11NO]+H+;128.0578:[C5H7N2O2]+H+;140.1068:[C8H15NO-H]+;141.1082:[C8H15NO]+;155.0701:[C7H10N2O2]+H+;157.1336:[C8H16N2O]+H+ UHFFFAOYSA CEHHIMFMAIPKGU 245.06372237937373 44.05_20.0;72.0438_63.9;84.0446_14.8;85.0392_15.2;86.0965_999.0;87.0996_59.9;98.0969_13.6;113.0352_19.6;113.116_22.0;114.0915_123.9;128.0578_48.0;140.1068_203.8;141.1082_18.4;155.0701_14.8;157.1336_107.9 15 19 110 110_CNP0292602 0.3774931991997275
0.8370197889486446 InChI=1S/C9H16N2O2/c1-4-5(2)7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12) 1061.0;753.0;610.0;958.0;918.0;1061.0;1170.0;696.0;610.0;348.0;753.0;653.0;348.0;1061.0 2 44.05:[C]([C])[N];69.0706:[C]([C])[C]([C])[C];72.0438:[C]([C])C(=[N])[O];84.0446:[C]([C])[C]C(=[N])[O];85.0392:[C]([C])(C(=[N])[O])[N];86.0965:[C]([C])[C]([C])[C][N];98.0969:[C]([C])[C]([C])[C][C]=[N];113.0352:C=1([C]N=C([C]N1)[O])[O];114.0915:[C]([C])[C]([C])[C]C(=[N])[O];128.0578:[C]1([C])C(=N[C]C(=N1)[O])[O];140.1068:[C]([C])[C]([C])[C]C(=N[C][C])[O];141.1082:[C]([C])[C]([C])[C]C(=N[C][C])[O];155.0701:[C]([C])[C]1C(=N[C]([C])C(=N1)[O])[O];157.1336:[C]([C])[C]([C])[C](C(=N[C][C])[O])[N] 184.121177752 CNP0313927 C9H16N2O2 44.05:[C2H4N+H]+H+;69.0706:[C5H10-H]+;72.0438:[C3H5NO]+H+;84.0446:[C4H6NO]+;85.0392:[C3H5N2O]+;86.0965:[C5H10N+H]+H+;98.0969:[C6H9N+2H]+H+;113.0352:[C4H4N2O2]+H+;114.0915:[C6H11NO]+H+;128.0578:[C5H7N2O2]+H+;140.1068:[C8H15NO-H]+;141.1082:[C8H15NO]+;155.0701:[C7H11N2O2]+;157.1336:[C8H15N2O+H]+H+ UHFFFAOYSA JDRIJDPCYNFZIT 216.37368210260465 44.05_20.0;69.0706_51.9;72.0438_63.9;84.0446_14.8;85.0392_15.2;86.0965_999.0;98.0969_13.6;113.0352_19.6;114.0915_123.9;128.0578_48.0;140.1068_203.8;141.1082_18.4;155.0701_14.8;157.1336_107.9 14 19 110 110_CNP0313927 1.0
0.8339589240882749 InChI=1S/C9H16N2O2/c1-7(2)10-3-4-11-8(5-10)6-13-9(11)12/h7-8H,3-6H2,1-2H3 1015.0;1275.0;1330.0;1263.0;610.0;710.0;753.0;958.0;915.0;958.0;1318.0;958.0;1013.0;696.0;665.0 2 44.05:[C][C][N];72.0438:[C]([C])([C][O])[N];84.0446:[C]([C])([C])[N][C]=O;85.0392:[C]([C])[C]O[C]=O;86.0965:[C][C][N][C]([C])[C];87.0996:[C][C][N][C]([C])[C];98.0969:[C][C]N([C])[C]([C])[C];112.1121:[C][C]N([C][C])[C]([C])[C];113.0352:[C]1([C][N])[C]OC([N]1)=O;113.116:[C]([C]N([C])[C]([C])[C])[N];114.0915:[C]([C])([C])[N][C][C][C][O];128.0578:[C]1([C][N])[C]OC(N1[C])=O;141.1082:[C]1[C]N([C][C]([C][O])[N]1)[C][C];155.0701:[C]1[C]N([C][C]2[C]OC(N12)=O)[C];157.1336:[C]1[C]N([C][C]([C][O])[N]1)[C]([C])[C] 184.121177752 CNP0009361 C9H16N2O2 44.05:[C2H4N+H]+H+;72.0438:[C3H5NO]+H+;84.0446:[C4H5NO]+H+;85.0392:[C4H5O2]+;86.0965:[C5H11N]+H+;87.0996:[C5H11N+H]+H+;98.0969:[C6H13N-H]+;112.1121:[C7H14N]+;113.0352:[C4H5N2O2]+;113.116:[C6H13N2]+;114.0915:[C6H12NO]+;128.0578:[C5H7N2O2]+H+;141.1082:[C7H13N2O]+;155.0701:[C7H10N2O2]+H+;157.1336:[C8H16N2O]+H+ UHFFFAOYSA LCVIAORKBHSYBP 215.58243366499175 44.05_20.0;72.0438_63.9;84.0446_14.8;85.0392_15.2;86.0965_999.0;87.0996_59.9;98.0969_13.6;112.1121_399.6;113.0352_19.6;113.116_22.0;114.0915_123.9;128.0578_48.0;141.1082_18.4;155.0701_14.8;157.1336_107.9 15 19 110 110_CNP0009361 0.3528304319804791
0.8197733298184524 InChI=1S/C9H16N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12) 1061.0;753.0;610.0;1001.0;918.0;1061.0;1170.0;696.0;610.0;348.0;753.0;653.0;696.0;1061.0 2 44.05:[C]([C])[N];69.0706:[C]([C])([C])[C][C];72.0438:[C]([C])C(=[N])[O];84.0446:[C]([C])N=C([C])[O];85.0392:[C]([C])(C(=[N])[O])[N];86.0965:[C]([C])([C])[C][C][N];98.0969:[C]([C])([C])[C][C][C]=[N];113.0352:C=1([C]N=C([C]N1)[O])[O];114.0915:[C]([C])([C])[C][C]C(=[N])[O];128.0578:[C]1([C])C(=N[C]C(=N1)[O])[O];140.1068:[C]([C])([C])[C][C]C(=N[C][C])[O];141.1082:[C]([C])([C])[C][C]C(=N[C][C])[O];155.0701:[C][C][C]1C(=N[C]([C])C(=N1)[O])[O];157.1336:[C]([C])([C])[C][C](C(=N[C][C])[O])[N] 184.121177752 CNP0222514 C9H16N2O2 44.05:[C2H4N+H]+H+;69.0706:[C5H10-H]+;72.0438:[C3H5NO]+H+;84.0446:[C4H6NO]+;85.0392:[C3H5N2O]+;86.0965:[C5H10N+H]+H+;98.0969:[C6H9N+2H]+H+;113.0352:[C4H4N2O2]+H+;114.0915:[C6H11NO]+H+;128.0578:[C5H7N2O2]+H+;140.1068:[C8H15NO-H]+;141.1082:[C8H15NO]+;155.0701:[C7H10N2O2]+H+;157.1336:[C8H15N2O+H]+H+ UHFFFAOYSA DBJPZCJQDRPOME 211.91538862555436 44.05_20.0;69.0706_51.9;72.0438_63.9;84.0446_14.8;85.0392_15.2;86.0965_999.0;98.0969_13.6;113.0352_19.6;114.0915_123.9;128.0578_48.0;140.1068_203.8;141.1082_18.4;155.0701_14.8;157.1336_107.9 14 19 110 110_CNP0222514 0.9967381833817949
0.8075319045332697 InChI=1S/C9H16N2O2/c1-8(12)10-5-3-7-11-6-2-4-9(11)13/h2-7H2,1H3,(H,10,12) 1058.0;348.0;305.0;1058.0;1158.0;958.0;1148.0;1213.0;448.0;1001.0;613.0;753.0;653.0 2 44.05:[C]([C])[N];72.0438:C([C])(=N[C])[O];84.0446:[C]1[C][C][N]C1=O;86.0965:[C][C][C][N][C][C];87.0996:[C][C][C][N][C][C];98.0969:[C][C][C][N][C][C][C];112.1121:[C]1[C][C]N([C][C][C])[C]1;113.116:[C]([C][C][N][C])N=[C][C];114.0915:[C]1[C][C]N([C][C])C1=O;128.0578:[C]([C][C][N][C]=O)N=[C][O];141.1082:[C]1[C][C]N([C][C][C][N])C1=O;155.0701:[C]([C][C][N]C([C])=O)N=C([C])[O];157.1336:[C][C][C][N][C][C][C]N=C([C])[O] 184.121177752 CNP0205490 C9H16N2O2 44.05:[C2H4N+H]+H+;72.0438:[C3H6NO]+;84.0446:[C4H6NO]+;86.0965:[C5H10N+H]+H+;87.0996:[C5H10N+2H]+H+;98.0969:[C6H12N]+;112.1121:[C7H12N+H]+H+;113.116:[C6H10N2+2H]+H+;114.0915:[C6H10NO+H]+H+;128.0578:[C5H7N2O2]+H+;141.1082:[C7H12N2O]+H+;155.0701:[C7H12N2O2-H]+;157.1336:[C8H16N2O]+H+ UHFFFAOYSA OAUYENAPBFTAQT 208.75092071438837 44.05_20.0;72.0438_63.9;84.0446_14.8;86.0965_999.0;87.0996_59.9;98.0969_13.6;112.1121_399.6;113.116_22.0;114.0915_123.9;128.0578_48.0;141.1082_18.4;155.0701_14.8;157.1336_107.9 13 19 110 110_CNP0205490 0.3686106210920439
0.671769819236948 InChI=1S/C9H16N2O2/c1-9(2,10)8(13)11-5-3-4-7(11)6-12/h6-7H,3-5,10H2,1-2H3 696.0;1353.0;653.0;915.0;958.0;1553.0;1396.0;1158.0;1001.0;753.0;696.0;696.0;448.0 2 44.05:[C]([C])[N];69.0706:[C]([C][C])[C][C];72.0438:[C]([C])([C]=O)[N];84.0446:[C]([C])([C])C([N])=O;85.0392:[C]([C])(C([N])=O)[N];87.0996:C([C])([C])([C][N])[N];113.116:[C]([C])[N][C]C([C])([C])[N];114.0915:[C]([C])[N]C([C]([C])[C])=O;128.0578:[C]([C]=O)[N]C([C]([C])[N])=O;140.1068:[C]1[C][C]N([C]1)C([C]([C])[C])=O;141.1082:[C]1[C][C]N([C]1)C([C]([C])[N])=O;155.0701:[C]1[C][C]N([C]1[C]=O)C([C][N])=O;157.1336:[C]1[C][C]N([C]1)C(C([C])([C])[N])=O 184.121177752 CNP0291890 C9H16N2O2 44.05:[C2H5N]+H+;69.0706:[C5H8]+H+;72.0438:[C3H5NO]+H+;84.0446:[C4H6NO]+;85.0392:[C3H5N2O]+;87.0996:[C4H8N2+2H]+H+;113.116:[C6H12N2]+H+;114.0915:[C6H9NO+2H]+H+;128.0578:[C5H7N2O2]+H+;140.1068:[C8H12NO+H]+H+;141.1082:[C7H12N2O]+H+;155.0701:[C7H10N2O2]+H+;157.1336:[C8H15N2O+H]+H+ UHFFFAOYSA YTFYRQBJPXDKIN 173.65576206540288 44.05_20.0;69.0706_51.9;72.0438_63.9;84.0446_14.8;85.0392_15.2;87.0996_59.9;113.116_22.0;114.0915_123.9;128.0578_48.0;140.1068_203.8;141.1082_18.4;155.0701_14.8;157.1336_107.9 13 19 110 110_CNP0291890 0.3225425591712644
0.6295984488683327 InChI=1S/C9H16N2O2/c1-3-13-9-4-5-11(2)8(9)10-7(12)6-9/h8H,3-6H2,1-2H3,(H,10,12) 653.0;1101.0;1113.0;1349.0;1363.0;1113.0;1521.0;1058.0;1013.0;753.0;460.0;360.0;1061.0 2 44.05:[N]([C])[C];72.0438:C([C])(=N[C])[O];84.0446:C=1([C][C][C]N1)[O];85.0392:N(=[C][O])[C][N][C];97.0641:[C]([C])O[C]([C][C])[C];98.0969:[C]1[C][C]([C])[C]N1[C];113.116:[C]1[C][C]([C])[C]([N])N1[C];114.0915:[C]([C])O[C]1[C][C][N][C]1;128.0578:C=1([C][C]([C](N1)[N][C])[O])[O];140.1068:[C]([C])OC1([C][C]N([C])[C]1)[C];141.1082:[C]1[C][C]2[C]C(=N[C]2N1[C])[O];155.0701:[C]1[C]C2([C]C(=N[C]2N1[C])[O])[O];157.1336:[C]([C])OC1([C][C]N([C])[C]1[N])[C] 184.121177752 CNP0429661 C9H16N2O2 44.05:[C2H5N]+H+;72.0438:[C3H4NO+H]+H+;84.0446:[C4H4NO+H]+H+;85.0392:[C3H5N2O]+;97.0641:[C6H10O-H]+;98.0969:[C6H10N+H]+H+;113.116:[C6H10N2+2H]+H+;114.0915:[C6H10NO+H]+H+;128.0578:[C5H7N2O2]+H+;140.1068:[C8H15NO-H]+;141.1082:[C7H11N2O+H]+H+;155.0701:[C7H11N2O2]+;157.1336:[C8H15N2O+H]+H+ UHFFFAOYSA HTMVLFZDOAIJQD 162.75425793557662 44.05_20.0;72.0438_63.9;84.0446_14.8;85.0392_15.2;97.0641_38.8;98.0969_13.6;113.116_22.0;114.0915_123.9;128.0578_48.0;140.1068_203.8;141.1082_18.4;155.0701_14.8;157.1336_107.9 13 19 110 110_CNP0429661 0.33927509355788044
0.5234553949676606 InChI=1S/C9H16N2O2/c1-3-4-5-13-7-9(6-10)11-8(2)12/h9H,3-5,7H2,1-2H3,(H,11,12) 613.0;348.0;696.0;653.0;896.0;708.0;853.0;360.0;708.0 2 72.0438:C([C])(=N[C])[O];84.0446:[C](C#N)[C]O[C];85.0392:[C](C#N)N=[C][O];113.0352:[C](C#N)([C][O])N=[C][O];114.0915:[C]([C])[C]O[C][C]C#N;128.0578:C([C])(=N[C](C#N)[C][O])[O];140.1068:[C]([C])[C][C]O[C][C]N=[C][C];141.1082:[C]([C])[C][C]O[C][C](C#N)[N];155.0701:[C]([C])O[C][C](C#N)N=C([C])[O] 184.121177752 CNP0345241 C9H16N2O2 72.0438:[C3H5NO]+H+;84.0446:[C4H5NO]+H+;85.0392:[C3H2N2O+2H]+H+;113.0352:[C4H4N2O2]+H+;114.0915:[C6H9NO+2H]+H+;128.0578:[C5H7N2O2]+H+;140.1068:[C8H14NO]+;141.1082:[C7H12N2O]+H+;155.0701:[C7H11N2O2]+ UHFFFAOYSA UFTICEYBBISZPB 135.31576280638586 72.0438_63.9;84.0446_14.8;85.0392_15.2;113.0352_19.6;114.0915_123.9;128.0578_48.0;140.1068_203.8;141.1082_18.4;155.0701_14.8 9 19 110 110_CNP0345241 0.31708246660817646
1.0 InChI=1S/C10H14N2O2/c1-12-10(13)9-5-8(14-2)4-3-7(9)6-11/h3-5H,6,11H2,1-2H3,(H,12,13) 1324.0;1061.0;1572.0;1629.0;348.0;1684.0;1324.0;348.0;448.0;708.0 2 70.0657:[c][c][c][C][N];80.0497:c([c])([C][N])[c][c];98.0604:[c]([c][c][C][N])[c][O];122.0609:[c]1[c]c([C][N])[c][c]c1[O];135.0443:[c]1[c][c]c([c]c1O[C])[C][O];136.0393:[c]([c])c([c][c]C(=[N])[O])O[C];136.0782:[c]1[c]c([C][N])[c][c]c1O[C];154.0778:[c]([c])c([c][c]C(=N[C])[O])O[C];164.0709:[c]1[c][c]c([c]c1O[C])C(=N[C])[O];165.0739:[c]1[c][c]c([c]c1O[C])C(=N[C])[O] 194.105527688 CNP0342696 C10H14N2O2 70.0657:[C4H6N+H]+H+;80.0497:[C5H6N]+;98.0604:[C5H6NO+H]+H+;122.0609:[C7H7NO]+H+;135.0443:[C8H5O2+H]+H+;136.0393:[C7H7NO2-H]+;136.0782:[C8H10NO]+;154.0778:[C8H10NO2+H]+H+;164.0709:[C9H9NO2]+H+;165.0739:[C9H9NO2+H]+H+ UHFFFAOYSA KIPFMNAHRGYDMB 308.1401590325709 70.0657_539.1;80.0497_53.9;98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0393_120.5;136.0782_55.5;154.0778_57.1;164.0709_237.9;165.0739_72.9 10 30 114 114_CNP0342696 1.0
0.9426436949761676 InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14) 1630.0;348.0;1191.0;1529.0;1529.0;305.0;405.0;1191.0 2 98.0604:[C]([C][C][N])C([c])=O;122.0609:[c]1[c]c([c]nc1[O])[C][C];135.0443:[C]([C][C])C([c][c][c][c][O])=O;136.0393:[c]1[c]c([c]nc1[O])C([C])=O;136.0782:[C]([C])[C]c1[c][c]c(n[c]1)[O];154.0778:[C]([C][C][N])C([c][c]n[c][O])=O;164.0709:[C]([C][C])C(c1[c][c]c(n[c]1)[O])=O;165.0739:[C]([C][C])C(c1[c][c]c(n[c]1)[O])=O 194.105527688 CNP0068763 C10H14N2O2 98.0604:[C5H7NO]+H+;122.0609:[C7H6NO+H]+H+;135.0443:[C8H8O2-H]+;136.0393:[C7H6NO2]+;136.0782:[C8H8NO+H]+H+;154.0778:[C7H9N2O2]+H+;164.0709:[C9H9NO2]+H+;165.0739:[C9H9NO2+H]+H+ UHFFFAOYSA UMLOUOBDBGOHHR 290.4663780810066 98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0393_120.5;136.0782_55.5;154.0778_57.1;164.0709_237.9;165.0739_72.9 8 30 114 114_CNP0068763 0.9799689452167859
0.9377584367005452 InChI=1S/C10H14N2O2/c1-5-3-4-11-9-7(6(2)13)10(14)12-8(5)9/h5,8,11H,3-4H2,1-2H3,(H,12,14) 753.0;796.0;1001.0;1365.0;958.0;1044.0;796.0;753.0;653.0;1001.0 2 70.0657:[C]([C][C][C])[N];80.0497:[C]1[C][C][C][C][N]1;98.0604:[C]([C])([C])[C]N=[C][O];122.0609:[C]([C])([C])[C]1[C]=[C]C(=N1)[O];135.0443:[C]1[C][C][C]2C(=[C]C(=N2)[O])[N]1;136.0393:C([C])(C1=[C][C]([C])N=C1[O])=O;136.0782:[C][C][C]([C])[C]1[C]=[C]C(=N1)[O];154.0778:C([C])(C1=C([C]N=C1[O])[N][C])=O;164.0709:[C]([C])([C])[C]1[C]=C(C([C])=O)C(=N1)[O];165.0739:[C]([C])([C])[C]1[C]=C(C([C])=O)C(=N1)[O] 194.105527688 CNP0329734 C10H14N2O2 70.0657:[C4H9N-H]+;80.0497:[C5H7N-H]+;98.0604:[C5H8NO]+;122.0609:[C7H8NO]+;135.0443:[C7H8N2O-H]+;136.0393:[C7H6NO2]+;136.0782:[C8H10NO]+;154.0778:[C7H8N2O2+H]+H+;164.0709:[C9H11NO2-H]+;165.0739:[C9H11NO2]+ UHFFFAOYSA DAMBAJDWLIFTNW 288.9610338190411 70.0657_539.1;80.0497_53.9;98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0393_120.5;136.0782_55.5;154.0778_57.1;164.0709_237.9;165.0739_72.9 10 30 114 114_CNP0329734 0.9718884774360945
0.9286713805836824 InChI=1S/C10H14N2O2/c1-6-3-4-12(10(6)14)8-5-7(2)9(13)11-8/h3,7-8H,4-5H2,1-2H3,(H,11,13) 1056.0;1058.0;665.0;1001.0;305.0;696.0;1366.0;696.0;753.0 2 70.0657:[C]([C]=[C][C])[N];80.0497:[C]1([C])[C][C]N=[C]1;98.0604:[C]1([C])[C][C]N=C1[O];122.0609:[C]1[C]=C([C])C(N1[C][C])=O;135.0443:[C]1[C]=C([C])C(N1[C]N=[C])=O;136.0782:[C]1[C]=[C]C(N1[C][C][C][C])=O;154.0778:[C]1([C])[C][C](N=C1[O])N([C])[C]=O;164.0709:[C]1[C]=[C]C(N1[C][C][C]([C])[C][O])=O;165.0739:[C]1[C]=[C]C(N1[C]2[C][C]C(=N2)[O])=O 194.105527688 CNP0303296 C10H14N2O2 70.0657:[C4H6N+H]+H+;80.0497:[C5H6N]+;98.0604:[C5H8NO]+;122.0609:[C7H9NO-H]+;135.0443:[C7H6N2O]+H+;136.0782:[C8H10NO]+;154.0778:[C7H10N2O2]+;164.0709:[C9H11NO2-H]+;165.0739:[C8H8N2O2]+H+ UHFFFAOYSA ASTXJGGHDAJLLS 286.16094690205307 70.0657_539.1;80.0497_53.9;98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0782_55.5;154.0778_57.1;164.0709_237.9;165.0739_72.9 9 30 114 114_CNP0303296 0.9686664035509558
0.9165463879990392 InChI=1S/C10H14N2O2/c1-6-4-10(12-8(3)13)14-9(5-11)7(6)2/h6,10H,4H2,1-3H3,(H,12,13) 961.0;1268.0;1156.0;1786.0;305.0;1056.0;696.0;1338.0;696.0;653.0 2 70.0657:[C]([C])=N[C][C];80.0497:C([C])([C])=[C]C#N;98.0604:[C][C][C]N=C([C])[O];122.0609:[C]1[C][C]OC(C#N)=C1[C];135.0443:[C]1[C][C]([N])OC(C#N)=C1[C];136.0393:[C]([C])=C([C])O[C]N=C([C])[O];136.0782:[C]1([C])[C][C]OC(C#N)=C1[C];154.0778:[C]1[C][C](N=C([C])[O])O[C]=C1[C];164.0709:[C]1[C][C](N=C([C])[O])OC([C])=C1[C];165.0739:[C]1[C][C](N=C([C])[O])OC(C#N)=[C]1 194.105527688 CNP0412162 C10H14N2O2 70.0657:[C4H5N+2H]+H+;80.0497:[C5H4N+H]+H+;98.0604:[C5H8NO]+;122.0609:[C7H7NO]+H+;135.0443:[C7H7N2O]+;136.0393:[C7H8NO2-2H]+;136.0782:[C8H10NO]+;154.0778:[C8H11NO2]+H+;164.0709:[C9H11NO2-H]+;165.0739:[C8H8N2O2]+H+ UHFFFAOYSA TZRJVOJBZVNRDG 282.42474975875234 70.0657_539.1;80.0497_53.9;98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0393_120.5;136.0782_55.5;154.0778_57.1;164.0709_237.9;165.0739_72.9 10 30 114 114_CNP0412162 0.9575624010419311
0.894926918163783 InChI=1S/C10H14N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14) 1324.0;1529.0;1324.0;1672.0;1684.0;1784.0;1324.0;348.0;448.0;1584.0 2 70.0657:[c]([c])[c][C][N];80.0497:[c]([c])c([c])[C][N];98.0604:[c]([c])[C][C]([C]=O)[N];122.0609:[c]([c])c([c])[C][C]([C]=O)[N];135.0443:[c]([c][c])c([c])[C][C]C(=O)[O];136.0393:c([c])([c][c])[C][C](C(=O)[O])[N];136.0782:[c]([c][c])c([c])[C][C]([C]=O)[N];154.0778:[c]([c][c][C][N])[C][C](C(=O)[O])[N];164.0709:[c]1[c][c][c][c]c1[C][C](C(=O)[O])[N];165.0739:[c]1[c][c][c][c]c1[C][C](C(=O)[O])[N] 194.105527688 CNP0225493 C10H14N2O2 70.0657:[C4H6N+H]+H+;80.0497:[C5H7N-H]+;98.0604:[C5H5NO+2H]+H+;122.0609:[C7H7NO]+H+;135.0443:[C8H7O2]+;136.0393:[C7H7NO2-H]+;136.0782:[C8H8NO+H]+H+;154.0778:[C7H11N2O2-H]+;164.0709:[C9H9NO2]+H+;165.0739:[C9H9NO2+H]+H+ UHFFFAOYSA YBVDQQQEPCEKPR 275.7629228855167 70.0657_539.1;80.0497_53.9;98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0393_120.5;136.0782_55.5;154.0778_57.1;164.0709_237.9;165.0739_72.9 10 30 114 114_CNP0225493 0.9471269739681251
0.8626969819464374 InChI=1S/C10H14N2O2/c11-9-7(4-8(13)10(9)14)6-2-1-3-12-5-6/h1-3,5,7-10,13-14H,4,11H2 1729.0;2020.0;448.0;1730.0;696.0;708.0;1224.0;796.0;696.0;1684.0 2 70.0657:[C]([C])([c])[C][N];80.0497:[c]1[c][c]n[c][c]1;98.0604:[C]1[C][C][C]([C]1[N])[O];122.0609:[c]([c])[C]1[C][C][C]([C]1[N])[O];135.0443:[c]([c])[c][C]1[C][C]([C]([C]1)[O])[O];136.0393:[c]([c][n])[C]1[C][C]([C]([C]1)[O])[O];136.0782:[c]1[c][c]n[c]c1[C][C][C][O];154.0778:[c]([c])[c][C]1[C][C]([C]([C]1[N])[O])[O];164.0709:[c]1[c][c]n[c]c1[C][C][C]([C][O])[O];165.0739:[c]1[c][c]n[c]c1[C][C][C]([C][O])[O] 194.105527688 CNP0010519 C10H14N2O2 70.0657:[C4H6N+H]+H+;80.0497:[C5H4N+H]+H+;98.0604:[C5H8NO]+;122.0609:[C7H9NO-H]+;135.0443:[C8H9O2-2H]+;136.0393:[C7H8NO2-2H]+;136.0782:[C8H9NO]+H+;154.0778:[C8H12NO2]+;164.0709:[C9H11NO2-H]+;165.0739:[C9H11NO2]+ UHFFFAOYSA RZQIPGJIIMANGK 265.8315852138942 70.0657_539.1;80.0497_53.9;98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0393_120.5;136.0782_55.5;154.0778_57.1;164.0709_237.9;165.0739_72.9 10 30 114 114_CNP0010519 0.935902007212762
0.8581930012721027 InChI=1S/C10H14N2O2/c1-11-4-7-3-9(10(13)14)12(2)6-8(7)5-11/h4-5,9H,3,6H2,1-2H3,(H,13,14) 1044.0;1936.0;696.0;958.0;1396.0;1056.0;1325.0;710.0;610.0;1584.0 2 70.0657:[C]([C])N([C])[C];80.0497:[c]1[c]n([C])[c][c]1;98.0604:[C]([C])([C]=O)N([C])[C];122.0609:[c]1[C][C]([C]=O)N([C])[C][c]1;135.0443:c([C][C]C(=O)[O])([c])c([c])[C];136.0393:c1([C][C]C(=O)[O])[c]n[c][c]1;136.0782:c1([C][C][C][O])[c]n([C])[c][c]1;154.0778:[c]1[C][C](C(=O)[O])N([C])[C]c1[c];164.0709:c1([C][C]C(=O)[O])[c]n([C])[c]c1[C];165.0739:c1([C][C]C(=O)[O])[c]n([C])[c]c1[C] 194.105527688 CNP0139877 C10H14N2O2 70.0657:[C4H7N]+H+;80.0497:[C5H5N]+H+;98.0604:[C5H7NO]+H+;122.0609:[C7H7NO]+H+;135.0443:[C8H8O2-H]+;136.0393:[C7H6NO2]+;136.0782:[C8H9NO]+H+;154.0778:[C8H10NO2+H]+H+;164.0709:[C9H11NO2-H]+;165.0739:[C9H11NO2]+ UHFFFAOYSA NUBPIFSQEQONPA 264.4437278926251 70.0657_539.1;80.0497_53.9;98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0393_120.5;136.0782_55.5;154.0778_57.1;164.0709_237.9;165.0739_72.9 10 30 114 114_CNP0139877 0.9311045327706483
0.8578734397428583 InChI=1S/C10H14N2O2/c1-6(13)9(12-14)8-7(4-5-11)10(8,2)3/h7-8,14H,4H2,1-3H3 796.0;1044.0;1786.0;570.0;1044.0;348.0;1338.0;696.0;1018.0 2 80.0497:C([C][C][C][C])#N;98.0604:[C]([C][C]([C])[C])=N[O];122.0609:C([C])(C([C][C]([C])[C])=[N])=O;135.0443:C([C][C]1[C]([C]=N[O])[C]1[C])#N;136.0393:[C][C][C][C]C(C([C])=O)=N[O];136.0782:C([C])(C([C]1[C]C1([C])[C])=[N])=O;154.0778:C([C])(C([C]1[C]C1([C])[C])=N[O])=O;164.0709:[C][C][C]1[C](C([C]=O)=N[O])C1([C])[C];165.0739:C([C][C]1[C](C([C]=O)=N[O])[C]1[C])#N 194.105527688 CNP0371657 C10H14N2O2 80.0497:[C5H6N]+;98.0604:[C5H8NO]+;122.0609:[C7H9NO-H]+;135.0443:[C7H8N2O-H]+;136.0393:[C7H8NO2-2H]+;136.0782:[C8H10NO]+;154.0778:[C8H12NO2]+;164.0709:[C9H11NO2-H]+;165.0739:[C8H8N2O2]+H+ UHFFFAOYSA JHPAYJKVOPFBFW 264.345258152183 80.0497_53.9;98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0393_120.5;136.0782_55.5;154.0778_57.1;164.0709_237.9;165.0739_72.9 9 30 114 114_CNP0371657 0.9267530521295079
0.8392763910961187 InChI=1S/C8H11N5O/c1-11-4-12(2)6-5(11)7(14)13(3)8(9)10-6/h4H,1-3H3,(H-,9,10,14)/p+1 1115.0;710.0;753.0;1530.0;1115.0;710.0;610.0;958.0 2 98.0604:[n-][c]n([C])[c][n+][C];122.0609:c1([c][n+][c]n1[C])[n-]c=[N+];135.0443:[c]1c(c(n[C])=O)[n+][c]n1[C];136.0393:c1(c(c=O)[n+]([C])[c]n1[C])[n-];136.0782:c1([c][n+]([C])[c]n1[C])[n-]c=[N+];154.0778:c1(c(c(n[C])=O)[n+][c]n1[C])[n-];164.0709:c1(c(c=O)[n+]([C])[c]n1[C])[n-]c=[N+];165.0739:c1(c(c=O)[n+]([C])[c]n1[C])[n-]c=[N+] 194.10363642409 CNP0436712 C8H12N5O+ 98.0604:[C4H7N3]+H+;122.0609:[C5H6N4]+;135.0443:[C6H7N3O-2H]+;136.0393:[C6H7N3O-H]+;136.0782:[C6H9N4-H]+;154.0778:[C6H7N4O+2H]+H+;164.0709:[C7H9N4O-H]+;165.0739:[C7H9N4O]+ UHFFFAOYSA ZTKIMGBFFFLQEB 258.6147606246402 98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0393_120.5;136.0782_55.5;154.0778_57.1;164.0709_237.9;165.0739_72.9 8 30 114 114_CNP0436712 0.96379768110885
0.8328947874157695 InChI=1S/C10H14N2O2/c1-2-14-10(13)5-7-3-4-8(11)6-9(7)12/h3-4,6H,2,5,11-12H2,1H3 1629.0;1772.0;1684.0;1572.0;865.0;1784.0;1224.0;753.0;360.0;1584.0 2 70.0657:c([c])([C])[c][N];80.0497:[c][c][c]c([c])[N];98.0604:c([c])([C][C]=O)[c][N];122.0609:[c][c]c([C][C]=O)c([c])[N];135.0443:[C]([C])OC([C]c([c])[c][c])=O;136.0393:[c][c]c([C]C(=O)[O])c([c])[N];136.0782:[c]1[c]c([C][C]=O)c([c][c]1)[N];154.0778:[C]([C])OC([C]c([c])c([c])[N])=O;164.0709:[c]1[c]c([C]C(=O)O[C])c([c][c]1)[N];165.0739:[c]1[c]c([C]C(=O)[O])c([c]c1[N])[N] 194.105527688 CNP0067477 C10H14N2O2 70.0657:[C4H5N+2H]+H+;80.0497:[C5H5N]+H+;98.0604:[C5H5NO+2H]+H+;122.0609:[C7H7NO]+H+;135.0443:[C8H8O2-H]+;136.0393:[C7H7NO2-H]+;136.0782:[C8H7NO+2H]+H+;154.0778:[C8H11NO2]+H+;164.0709:[C9H8NO2+H]+H+;165.0739:[C8H9N2O2]+ UHFFFAOYSA FGLBFRCLOKRWGU 256.64833225169457 70.0657_539.1;80.0497_53.9;98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0393_120.5;136.0782_55.5;154.0778_57.1;164.0709_237.9;165.0739_72.9 10 30 114 114_CNP0067477 0.9147761997636079
0.8033903751836826 InChI=1S/C10H14N2O2/c11-9-7(5-8(13)10(9)14)6-1-3-12-4-2-6/h1-4,7-10,13-14H,5,11H2 1729.0;2020.0;448.0;696.0;708.0;1224.0;796.0;696.0;1684.0 2 70.0657:[C]([C])([c])[C][N];80.0497:[c]1[c][c][c][c]n1;98.0604:[C]1[C][C][C]([C]1[N])[O];122.0609:[c]([c])[C]1[C][C][C]([C]1[N])[O];135.0443:c([c])([c])[C]1[C][C]([C]([C]1)[O])[O];136.0782:[c]1[c]c([c][c]n1)[C][C][C][O];154.0778:c([c])([c])[C]1[C][C]([C]([C]1[N])[O])[O];164.0709:[c]1[c]c([c][c]n1)[C][C][C]([C][O])[O];165.0739:[c]1[c]c([c][c]n1)[C][C][C]([C][O])[O] 194.105527688 CNP0236384 C10H14N2O2 70.0657:[C4H6N+H]+H+;80.0497:[C5H4N+H]+H+;98.0604:[C5H8NO]+;122.0609:[C7H9NO-H]+;135.0443:[C8H9O2-2H]+;136.0782:[C8H9NO]+H+;154.0778:[C8H12NO2]+;164.0709:[C9H11NO2-H]+;165.0739:[C9H11NO2]+ UHFFFAOYSA RGDDBQYGGBJETM 247.5568379743368 70.0657_539.1;80.0497_53.9;98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0782_55.5;154.0778_57.1;164.0709_237.9;165.0739_72.9 9 30 114 114_CNP0236384 0.9075942474133312
0.7964247355643016 InChI=1S/C10H14N2O2/c1-14-10(13)12-7-6-8-4-2-3-5-9(8)11/h2-5H,6-7,11H2,1H3,(H,12,13) 1684.0;1629.0;1224.0;1729.0;1584.0;1684.0;1224.0;665.0;765.0;1584.0 2 70.0657:[C][C][c][c][N];80.0497:[c]([c][c])[c][c][N];98.0604:[C]([C][c])N=[C]O[C];122.0609:[c]([c])[c][C][C]N=[C]O[C];135.0443:[c]([c])c([c][C][C]N=[C][O])[N];136.0393:[C]([C]c([c])[c])N=C([O])O[C];136.0782:[c][c][c][c][C][C]N=[C]O[C];154.0778:[c][c][c][c][C][C]N=C([O])O[C];164.0709:[c]1[c][c]c([C][C]N=C([O])[O])[c][c]1;165.0739:[c]1[c][c]c([C][C]N=C([O])[O])[c][c]1 194.105527688 CNP0030218 C10H14N2O2 70.0657:[C4H6N+H]+H+;80.0497:[C5H6N]+;98.0604:[C5H6NO+H]+H+;122.0609:[C7H8NO]+;135.0443:[C7H8N2O-H]+;136.0393:[C7H8NO2-2H]+;136.0782:[C8H9NO]+H+;154.0778:[C8H11NO2]+H+;164.0709:[C9H9NO2]+H+;165.0739:[C9H9NO2+H]+H+ UHFFFAOYSA ZKPYWAGBSUPMOR 245.41044467425715 70.0657_539.1;80.0497_53.9;98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0393_120.5;136.0782_55.5;154.0778_57.1;164.0709_237.9;165.0739_72.9 10 30 114 114_CNP0030218 0.8952532622524756
0.793419520088367 InChI=1S/C10H14N2O2/c1-11-10(13)9(12-14)7-8-5-3-2-4-6-8/h2-6,9,12,14H,7H2,1H3,(H,11,13) 1646.0;2037.0;348.0;1529.0;1324.0;613.0;613.0;1629.0 2 98.0604:[c][C][C]C(=N[C])[O];122.0609:[c]([c])[c][C][C]C(=N[C])[O];135.0443:[c]([c])[c][C][C](C(=N[C])[O])[N];136.0393:[c]([c])c([c])[C][C]([C][O])[N][O];136.0782:[c]1[c][c][c]c([c]1)[C][C][N][O];154.0778:[c]([c])[c][C][C](C(=N[C])[O])[N][O];164.0709:[c]1[c][c][c]c([c]1)[C][C]([C][O])[N][O];165.0739:[c]1[c][c][c]c([c]1)[C][C]([C][O])[N][O] 194.105527688 CNP0244726 C10H14N2O2 98.0604:[C5H7NO]+H+;122.0609:[C7H9NO-H]+;135.0443:[C7H9N2O-2H]+;136.0393:[C7H8NO2-2H]+;136.0782:[C8H10NO]+;154.0778:[C7H11N2O2-H]+;164.0709:[C9H10NO2]+;165.0739:[C9H10NO2]+H+ UHFFFAOYSA UZCVQXYUBVJSKJ 244.48441709957552 98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0393_120.5;136.0782_55.5;154.0778_57.1;164.0709_237.9;165.0739_72.9 8 30 114 114_CNP0244726 0.8955375247311658
0.7761871864282736 InChI=1S/C10H14N2O2/c13-9-6-7-12(10(14)11-9)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,11,13,14) 1056.0;1306.0;1449.0;1814.0;1449.0;1306.0;796.0;1814.0;796.0;1449.0 2 70.0657:[C]([C])[C]([C])[n];80.0497:[C]([C])[C]n[c][c];98.0604:[C]([C])[C]([C])nc=O;122.0609:[C]([C])[C]([C])n([c][c])c=O;135.0443:[C]([C])[C]n1[c][c][c]nc1=O;136.0393:[C]([C])[C]n([c][c][c][O])c=O;136.0782:[C]([C])[C]([C][C])n([c][c])c=O;154.0778:[C]([C])[C]n1[c][c]c(nc1=O)[O];164.0709:[C]([C])[C]([C][C])n([c][c][c][O])c=O;165.0739:[C]([C])[C]([C])n1[c][c]c(nc1=O)[O] 194.105527688 CNP0125264 C10H14N2O2 70.0657:[C4H7N]+H+;80.0497:[C5H7N-H]+;98.0604:[C5H7NO]+H+;122.0609:[C7H9NO-H]+;135.0443:[C7H6N2O]+H+;136.0393:[C7H8NO2-2H]+;136.0782:[C8H11NO-H]+;154.0778:[C7H8N2O2+H]+H+;164.0709:[C9H12NO2-2H]+;165.0739:[C8H10N2O2-H]+ UHFFFAOYSA SYRKUUKGYSRJPB 239.174443065052 70.0657_539.1;80.0497_53.9;98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0393_120.5;136.0782_55.5;154.0778_57.1;164.0709_237.9;165.0739_72.9 10 30 114 114_CNP0125264 0.9148022949862118
0.7273907202777272 InChI=1S/C10H14N2O2/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h6-7H,1-5H2,(H2,11,12,13,14) 1056.0;1657.0;1814.0;1018.0;1506.0;796.0;1814.0;796.0;1406.0 2 80.0497:[C]([C])[C][C]=[C][N];98.0604:[C]([C])[C]=[C]C(=[N])[O];122.0609:[C]([C])[C]([C])[C]=[C]C(=[N])[O];135.0443:[C]([C])[C][C]=C1[C]=NC(=N1)[O];136.0393:[C]([C])[C][C]=[C]C(=N[C][O])[O];136.0782:[C]1[C][C][C][C]([C]1)[C]=[C][C][O];154.0778:[C]([C])[C][C]=C1C(=NC(=N1)[O])[O];164.0709:[C]([C])[C]([C][C])[C]=[C]C(=N[C][O])[O];165.0739:[C]([C])[C]([C])[C]=C1C(=NC(=N1)[O])[O] 194.105527688 CNP0250730 C10H14N2O2 80.0497:[C5H6N]+;98.0604:[C5H5NO+2H]+H+;122.0609:[C7H9NO-H]+;135.0443:[C7H6N2O]+H+;136.0393:[C7H8NO2-2H]+;136.0782:[C9H13O-H]+;154.0778:[C7H8N2O2+H]+H+;164.0709:[C9H12NO2-2H]+;165.0739:[C8H10N2O2-H]+ UHFFFAOYSA CONDDCCDTHKSBC 224.1382922251952 80.0497_53.9;98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0393_120.5;136.0782_55.5;154.0778_57.1;164.0709_237.9;165.0739_72.9 9 30 114 114_CNP0250730 0.8615709367538957
0.712712217546028 InChI=1S/C10H14N2O2/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14) 1672.0;1629.0;1224.0;1729.0;1584.0;1684.0;1224.0;1529.0;1324.0;1584.0 2 70.0657:[C][C][c][c][N];80.0497:[c]([c][c])[c][c][N];98.0604:[C]([C][c])[C]([C]=O)[N];122.0609:[c]([c])[c][C][C][C]([C]=O)[N];135.0443:[c][c][c][c][C][C][C]C(=O)[O];136.0393:[C]([C]c([c])[c])[C](C(=O)[O])[N];136.0782:[c][c][c][c][C][C][C]([C]=O)[N];154.0778:[c][c][c][c][C][C][C](C(=O)[O])[N];164.0709:[c]([c])[c]c([c])[C][C][C](C(=O)[O])[N];165.0739:[c]([c][c][c][C][C][C](C(=O)[O])[N])[c] 194.105527688 CNP0183073 C10H14N2O2 70.0657:[C4H6N+H]+H+;80.0497:[C5H6N]+;98.0604:[C5H6NO+H]+H+;122.0609:[C7H8NO]+;135.0443:[C8H8O2-H]+;136.0393:[C7H8NO2-2H]+;136.0782:[C8H9NO]+H+;154.0778:[C8H11NO2]+H+;164.0709:[C9H10NO2]+;165.0739:[C9H12NO2-H]+ UHFFFAOYSA HUVMWNQIWCGVIC 219.61525605908932 70.0657_539.1;80.0497_53.9;98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0393_120.5;136.0782_55.5;154.0778_57.1;164.0709_237.9;165.0739_72.9 10 30 114 114_CNP0183073 0.8559888321909985
0.6720495745259056 InChI=1S/C10H14N2O2/c1-2-9-7(5-14-10(9)13)3-8-4-11-6-12-8/h4,6-7,9H,2-3,5H2,1H3,(H,11,12) 1056.0;1774.0;1674.0;1922.0;1946.0;796.0;1574.0;348.0;2045.0 2 70.0657:c([C])([c])n[c];80.0497:[C][C]c([c])n[c];122.0609:[C]([C])[C]([C]([C][c])[C])[C]=O;135.0443:[C]([C]c1[c]n[c]n1)[C][C]=O;136.0393:[C]1([C][c][c][n])[C]OC([C]1)=O;136.0782:[C]([C])[C]([C]([C][c][c])[C])[C]=O;154.0778:[C]([C]c1[c]n[c]n1)[C]O[C]=O;164.0709:[C]1([C][c][c]n[c])[C]OC([C]1[C])=O;165.0739:[C]1([C]c2[c]n[c]n2)[C]OC([C]1)=O 194.105527688 CNP0258742 C10H14N2O2 70.0657:[C4H5N+2H]+H+;80.0497:[C5H6N]+;122.0609:[C8H11O-H]+;135.0443:[C7H7N2O]+;136.0393:[C7H7NO2-H]+;136.0782:[C9H12O]+;154.0778:[C7H8N2O2+H]+H+;164.0709:[C9H10NO2]+;165.0739:[C8H9N2O2]+ UHFFFAOYSA QVRFSYRSSMDRPS 207.08546277218417 70.0657_539.1;80.0497_53.9;122.0609_364.7;135.0443_206.1;136.0393_120.5;136.0782_55.5;154.0778_57.1;164.0709_237.9;165.0739_72.9 9 30 114 114_CNP0258742 0.8400921438194826
0.6217503178315295 InChI=1S/C10H14N2O2/c11-6-7-12-10(13)14-8-9-4-2-1-3-5-9/h1-5H,6-8,11H2,(H,12,13) 713.0;1629.0;1324.0;348.0;448.0 2 135.0443:[c]1[c][c][c]c([c]1)[C]O[C][O];136.0393:[c]([c])c([c][c])[C]OC(=[N])[O];154.0778:[c]([c])[c][C]OC(=N[C][C][N])[O];164.0709:[c]1[c][c][c]c([c]1)[C]OC(=N[C])[O];165.0739:[c]1[c][c][c]c([c]1)[C]OC(=N[C])[O] 194.105527688 CNP0036736 C10H14N2O2 135.0443:[C8H8O2-H]+;136.0393:[C7H7NO2-H]+;154.0778:[C7H11N2O2-H]+;164.0709:[C9H9NO2]+H+;165.0739:[C9H9NO2+H]+H+ UHFFFAOYSA QMMFTRJQCCVPCE 191.58624181515896 135.0443_206.1;136.0393_120.5;154.0778_57.1;164.0709_237.9;165.0739_72.9 5 30 114 114_CNP0036736 0.8072539359128321
0.611557595734229 InChI=1S/C10H14N2O2/c1-6(2)8-5-9(11-13)7(3)4-10(8)12-14/h4-6,12,14H,1-3H3 670.0;1546.0;1324.0;1324.0;1224.0;696.0;653.0 2 80.0497:[C]([C])([C])[c][c][N];98.0604:[C]([C])([C])[c][c][N][O];122.0609:c1([C])[c]c([c][c][c]1)[N][O];135.0443:c1([C])[c]c([c][c]c1N=O)[N];136.0782:[C]([C])([C])[c][c]c([c][C])N=O;154.0778:[C]([C])([C])c([c][c]N=O)[c][N][O];165.0739:c1([C])[c]c(c([c]c1N=O)[C])[N][O] 194.105527688 CNP0071063 C10H14N2O2 80.0497:[C5H7N-H]+;98.0604:[C5H9NO-H]+;122.0609:[C7H7NO]+H+;135.0443:[C7H5N2O+H]+H+;136.0782:[C8H11NO-H]+;154.0778:[C7H10N2O2]+;165.0739:[C8H8N2O2]+H+ UHFFFAOYSA AVJYJQLVMNTLNZ 188.445454807122 80.0497_53.9;98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0782_55.5;154.0778_57.1;165.0739_72.9 7 30 114 114_CNP0071063 0.8032124769591544
0.5903771472711841 InChI=1S/C10H14N2O2/c1-8-3-2-4-9(7-8)12-10(14)11-5-6-13/h2-4,7,13H,5-6H2,1H3,(H2,11,12,14) 653.0;1729.0;1529.0;613.0;1937.0;1224.0;1672.0;1061.0 2 70.0657:[c]([C])[c][c][N];80.0497:c([C])([c])[c][c][N];98.0604:[c]([C])[c][c][N][C][O];122.0609:[c]1[c][c]c([c][c]1)[N][C][O];135.0443:[c]1[c][c]c([c][c]1)[N]C(=[N])[O];136.0782:[c]1[c][c]c([c]c1[C])[N][C][O];154.0778:[c]([c])c([c])[N]C(=N[C][C][O])[O];165.0739:[c]([c][c][c][N]C(=N[C][C][O])[O])[c] 194.105527688 CNP0317553 C10H14N2O2 70.0657:[C4H5N+2H]+H+;80.0497:[C5H6N]+;98.0604:[C5H6NO+H]+H+;122.0609:[C7H6NO+H]+H+;135.0443:[C7H6N2O]+H+;136.0782:[C8H9NO]+H+;154.0778:[C7H10N2O2]+;165.0739:[C8H10N2O2-H]+ UHFFFAOYSA BSLBCZANLQLZJR 181.9189080493382 70.0657_539.1;80.0497_53.9;98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0782_55.5;154.0778_57.1;165.0739_72.9 8 30 114 114_CNP0317553 0.7918005815557564
0.579932410989025 InChI=1S/C10H14N2O2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h7-8H,1-6H2 653.0;1496.0;1506.0;1453.0;610.0;753.0;753.0 2 70.0657:[C]1[C][C][N][C]1;80.0497:[C]1[C][C][N][C]1[C];98.0604:[C]1[C][C][N][C]1[C]=O;135.0443:[C]1[C][C]N2[C]1C([N][C][C]2)=O;136.0393:[C]1[C][C]N([C]1[C]=O)C([C])=O;154.0778:[C]1[C][C]N2[C]1C([N][C]C2=O)=O;165.0739:[C]1[C][C]N2[C]1C([N][C]([C])C2=O)=O 194.105527688 CNP0244435 C10H14N2O2 70.0657:[C4H7N]+H+;80.0497:[C5H7N-H]+;98.0604:[C5H7NO]+H+;135.0443:[C7H8N2O-H]+;136.0393:[C7H8NO2-2H]+;154.0778:[C7H8N2O2+H]+H+;165.0739:[C8H10N2O2-H]+ UHFFFAOYSA BKASXWPLSXFART 178.70046535030045 70.0657_539.1;80.0497_53.9;98.0604_999.0;135.0443_206.1;136.0393_120.5;154.0778_57.1;165.0739_72.9 7 30 114 114_CNP0244435 0.7927162875186978
0.577466777934892 InChI=1S/C10H14N2O2/c1-8(12(2)11-14)10(13)9-6-4-3-5-7-9/h3-8,10,13H,1-2H3 1784.0;305.0;1487.0;1324.0;653.0;753.0 2 98.0604:[C]([C])([C]([c])[O])[N][C];122.0609:[c]1[c][c][c]c([c]1)[C]([C])[O];135.0443:[c]([c])[c][C][C]([C])N([C])N=O;136.0782:[c]1[c][c][c]c([c]1)[C]([C][C])[O];154.0778:[c]([c])[c][C]([C]([C])N([C])N=O)[O];165.0739:[c]1[c][c][c]c([c]1)[C]([C][N]N=O)[O] 194.105527688 CNP0396248 C10H14N2O2 98.0604:[C5H9NO-H]+;122.0609:[C8H8O+H]+H+;135.0443:[C7H9N2O-2H]+;136.0782:[C9H11O]+H+;154.0778:[C7H11N2O2-H]+;165.0739:[C8H8N2O2]+H+ UHFFFAOYSA ZVTOLKAVCZXHFM 177.94070478888395 98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0782_55.5;154.0778_57.1;165.0739_72.9 6 30 114 114_CNP0396248 0.7876222510130306
0.5540695961537722 InChI=1S/C10H14N2O2/c1-6-7(2)12-10(8(3)11-6)5-14-9(4)13/h5H2,1-4H3 1324.0;808.0;1773.0;1573.0;1686.0;1225.0;1674.0;696.0 2 70.0657:[c]([C])n[c][C];80.0497:[c]([C])[c]n[c][C];135.0443:c1([C])[c]nc([C])c([C][O])n1;136.0393:c([C])([c][C]OC([C])=O)n[c];136.0782:[c]([C])c([C])nc([C][O])[c][C];154.0778:[c]([C])nc([C]OC([C])=O)[c][C];164.0709:c([C])([c])nc([C]OC([C])=O)[c][C];165.0739:[c]1[c]nc([C])c([C]OC([C])=O)n1 194.105527688 CNP0071673 C10H14N2O2 70.0657:[C4H6N+H]+H+;80.0497:[C5H6N]+;135.0443:[C7H8N2O-H]+;136.0393:[C7H8NO2-2H]+;136.0782:[C8H11NO-H]+;154.0778:[C8H11NO2]+H+;164.0709:[C9H11NO2-H]+;165.0739:[C8H8N2O2]+H+ UHFFFAOYSA ANFZDGQJMXVAEI 170.73109347393572 70.0657_539.1;80.0497_53.9;135.0443_206.1;136.0393_120.5;136.0782_55.5;154.0778_57.1;164.0709_237.9;165.0739_72.9 8 30 114 114_CNP0071673 0.7798306948948777
0.5455138684330325 InChI=1S/C10H14N2O2/c1-8-2-4-9(5-3-8)12-10(14)11-6-7-13/h2-5,13H,6-7H2,1H3,(H2,11,12,14) 653.0;1529.0;613.0;2037.0;1224.0;1672.0;1061.0 2 80.0497:[c]([c])c([c][c])[N];98.0604:[c]([c])c([c])[N][C][O];122.0609:[c]1[c][c][c][c]c1[N][C][O];135.0443:[c]1[c][c][c][c]c1[N]C(=[N])[O];136.0782:[c]1[c]c([C])[c][c]c1[N][C][O];154.0778:[c]([c])c([c])[N]C(=N[C][C][O])[O];165.0739:[c]([c][c])c([c])[N]C(=N[C][C][O])[O] 194.105527688 CNP0293021 C10H14N2O2 80.0497:[C5H5N]+H+;98.0604:[C5H5NO+2H]+H+;122.0609:[C7H6NO+H]+H+;135.0443:[C7H6N2O]+H+;136.0782:[C8H9NO]+H+;154.0778:[C7H10N2O2]+;165.0739:[C8H10N2O2-H]+ UHFFFAOYSA HZTORRYEIIINKK 168.0947301734276 80.0497_53.9;98.0604_999.0;122.0609_364.7;135.0443_206.1;136.0782_55.5;154.0778_57.1;165.0739_72.9 7 30 114 114_CNP0293021 0.7693468182523195
1.0 InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 1672.0;1324.0;348.0;448.0 2 50.0142:[c]([c])[c][c];51.0225:[C](=[C])[c][c];77.0394:[c]1[c][c][c][c][c]1;79.0531:[c]1[c][c][c][c][c]1 104.062600256 CNP0111430 C8H8 50.0142:[C4H3-H]+;51.0225:[C4H4-H]+;77.0394:[C6H5]+;79.0531:[C6H5+H]+H+ UHFFFAOYSA PPBRXRYQALVLMV 290.63922117447214 50.0142_421.8;51.0225_532.8;77.0394_566.1;79.0531_987.9 4 6 125 125_CNP0111430 1.0
0.7183604468507145 InChI=1S/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2 1672.0;1324.0;696.0;1224.0 2 50.0142:[c][c][c][c];51.0225:[C]1[C][c][c]1;77.0394:[c]1[c][c][c][c][c]1;79.0531:[c]([c])c1[C][C][c]1 104.062600256 CNP0344536 C8H8 50.0142:[C4H3-H]+;51.0225:[C4H4-H]+;77.0394:[C6H4]+H+;79.0531:[C6H6]+H+ UHFFFAOYSA UMIVXZPTRXBADB 208.78372079523743 50.0142_421.8;51.0225_532.8;77.0394_566.1;79.0531_987.9 4 6 125 125_CNP0344536 0.8613878234462771
1.0 InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) CCMSLIB00006117194 GFFGJBXGBJISGV 11 11_CCMSLIB00006117194 1.0
1.0 InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12) CCMSLIB00000848178 MODKMHXGCGKTLE 21 21_CCMSLIB00000848178 1.0
1.0 InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) CCMSLIB00003137374 FDGQSTZJBFJUBT 64 64_CCMSLIB00003137374 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 65 65_CCMSLIB00005883746 1.0
1.0 InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 CCMSLIB00005883158 DZGWFCGJZKJUFP 71 71_CCMSLIB00005883158 1.0
1.0 InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CCMSLIB00006680283 RWQNBRDOKXIBIV 174 174_CCMSLIB00006680283 1.0
1.0 InChI=1S/C9H16N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12)/t6-,7-/m0/s1 CCMSLIB00000211282 DBJPZCJQDRPOME 221 221_CCMSLIB00000211282 1.0
1.0 InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3 CCMSLIB00000218163 HDFGOPSGAURCEO 229 229_CCMSLIB00000218163 1.0
1.0 InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H CCMSLIB00010118513 RGHHSNMVTDWUBI 393 393_CCMSLIB00010118513 1.0
1.0 InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) CCMSLIB00004721247 DFPAKSUCGFBDDF 53430 53430_CCMSLIB00004721247 1.0
1.0 InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) CCMSLIB00006359930 WPYMKLBDIGXBTP 78589 78589_CCMSLIB00006359930 1.0
1.0 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CCMSLIB00000425221 LEHOTFFKMJEONL 129562 129562_CCMSLIB00000425221 1.0
1.0 InChI=1S/C7H12N2O2/c8-6(10)5-9-4-2-1-3-7(9)11/h1-5H2,(H2,8,10) 1058.0;1113.0;710.0;1001.0;405.0;753.0 2 72.0805:[C]([C][C])[C][N];81.0176:[C]([C][N][C]=O)=[N];83.0496:[C]([C][C][C]=O)[C];84.0801:[C]([C][C])[C][N][C];100.0753:[C]1[C][C]C([N][C]1)=O;130.0654:[C]([C])C([N][C]C(=[N])[O])=O 156.089877624 CNP0303662 C7H12N2O2 72.0805:[C4H8N+H]+H+;81.0176:[C3H2N2O-H]+;83.0496:[C5H8O-H]+;84.0801:[C5H10N]+;100.0753:[C5H8NO+H]+H+;130.0654:[C5H8N2O2+H]+H+ UHFFFAOYSA QOSQDHSPKMBGMH 89.97863499560184 72.0805_21.6;81.0176_17.4;83.0496_23.7;84.0801_33.7;100.0753_44.7;130.0654_210.3 6 10 140 140_CNP0303662 1.0
0.9963781980107842 InChI=1S/C7H12N2O2/c1-3-4-5-9-7(10)11-6(2)8-9/h3-5H2,1-2H3 468.0;1225.0;1013.0;1266.0;523.0;1071.0;973.0 2 72.0805:[C]([C])[C][C][n];81.0176:[c]([C])nnc=O;83.0496:[C]([C])nn[c][C];84.0801:[C]([C])[C][C]n[c];100.0753:[C]([C])[C][C]nc=O;103.0555:[C]([C])[C]nc(=O)o;130.0654:[C]([C])[C][C]n(c(=O)o)[n] 156.089877624 CNP0147271 C7H12N2O2 72.0805:[C4H9N]+H+;81.0176:[C3H3N2O-2H]+;83.0496:[C4H7N2]+;84.0801:[C5H9N]+H+;100.0753:[C5H9NO]+H+;103.0555:[C4H6NO2+2H]+H+;130.0654:[C5H9N2O2]+H+ UHFFFAOYSA VXNLEDGFOVKYIB 89.65275019638784 72.0805_21.6;81.0176_17.4;83.0496_23.7;84.0801_33.7;100.0753_44.7;103.0555_22.1;130.0654_210.3 7 10 140 140_CNP0147271 0.9993715715247171
0.9645409061247758 InChI=1S/C7H12N2O2/c1-5(10)9-6-3-2-4-8-7(6)11/h6H,2-4H2,1H3,(H,8,11)(H,9,10) 1466.0;1321.0;1323.0;1256.0;405.0;753.0 2 72.0805:[C]([C][C])[C][N];81.0176:[C]([C])=N[C][C][O];83.0496:[C]([C][C])[C][C][O];84.0801:[C]([C])[C]N=[C][C];100.0753:[C]1[C][C]N=C([C]1)[O];130.0654:C([C])(=N[C]([C])C(=[N])[O])[O] 156.089877624 CNP0139994 C7H12N2O2 72.0805:[C4H7N+2H]+H+;81.0176:[C4H3NO]+;83.0496:[C5H8O-H]+;84.0801:[C5H7N+2H]+H+;100.0753:[C5H8NO+H]+H+;130.0654:[C5H8N2O2+H]+H+ UHFFFAOYSA NXGOJJKVSDOOGU 86.78807413052826 72.0805_21.6;81.0176_17.4;83.0496_23.7;84.0801_33.7;100.0753_44.7;130.0654_210.3 6 10 140 140_CNP0139994 0.9844648406531974
0.8263266734879969 InChI=1S/C7H12N2O2/c1-5-3-2-4-6(8-10)7(5)9-11/h5,10-11H,2-4H2,1H3 1018.0;1118.0;696.0;796.0 2 81.0176:C([C])([C]=N[O])=[N];84.0801:[C]([C])[C]([C])[C]=[N];100.0753:[C]([C])[C]([C])[C]=N[O];130.0654:[C]([C])([C])C([C]=N[O])=N[O] 156.089877624 CNP0175218 C7H12N2O2 81.0176:[C3H2N2O-H]+;84.0801:[C5H7N+2H]+H+;100.0753:[C5H9NO]+H+;130.0654:[C5H8N2O2+H]+H+ UHFFFAOYSA KVMQRKQPHOCZHY 74.35174614090633 81.0176_17.4;84.0801_33.7;100.0753_44.7;130.0654_210.3 4 10 140 140_CNP0175218 0.9140694917269722
0.7770698703189283 InChI=1S/C7H12N2O2/c1-4(2)6-7(11)8-3-5(10)9-6/h4,6H,3H2,1-2H3,(H,8,11)(H,9,10) 1061.0;1113.0;1170.0;610.0;1201.0 2 72.0805:[C]([C])([C])[C][N];81.0176:[C]([C]N=[C][O])=[N];84.0801:[C]([C])([C])[C][C]=[N];100.0753:[C]([C])([C])[C]C(=[N])[O];130.0654:[C]([C])[C](C(=[N])[O])N=[C][O] 156.089877624 CNP0200722 C7H12N2O2 72.0805:[C4H8N+H]+H+;81.0176:[C3H2N2O-H]+;84.0801:[C5H7N+2H]+H+;100.0753:[C5H9NO]+H+;130.0654:[C5H7N2O2+2H]+H+ UHFFFAOYSA IULFBTHVPRNQCG 69.9196862275065 72.0805_21.6;81.0176_17.4;84.0801_33.7;100.0753_44.7;130.0654_210.3 5 10 140 140_CNP0200722 0.8917107834483107
0.3755011673068766 InChI=1S/C7H12N2O2/c1-3-4-5-6-8-9(2)7(10)11-6/h3-5H2,1-2H3 1268.0;1013.0;523.0;523.0 2 81.0176:n([c])n([C])c=O;83.0496:[C]([C])[c]nn[C];84.0801:[C]([C])[C][C][c][n];100.0753:[C]([C])[C][C]c([n])o 156.089877624 CNP0345142 C7H12N2O2 81.0176:[C3H3N2O-2H]+;83.0496:[C4H7N2]+;84.0801:[C5H9N]+H+;100.0753:[C5H9NO]+H+ UHFFFAOYSA ICQXVVJXULOXRA 33.78708247352787 81.0176_17.4;83.0496_23.7;84.0801_33.7;100.0753_44.7 4 10 140 140_CNP0345142 0.6931126248006847
1.0 InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) CCMSLIB00004721655 GFFGJBXGBJISGV 266 266_CCMSLIB00004721655 1.0
nf_output/random_walk_output.graphml 0000644 0000000 0000000 00000200136 14563457275 017115 0 ustar root root
1.0,0.9215505962417088,0.8468015838517361,0.8424032294739127,0.8389286089942186,0.7836107064704865,0.7565012592241849,0.7334382476100426,0.7302069443489592,0.6753221399147193,0.6497871619012935,0.6347797471089872,0.5269524358897021,0.5243314954994124,0.4520764965998711,0.4350054156212754
InChI=1S/C10H16N2O2/c1-6(2)9-7-4-3-5-8(13)12(7)10(14)11-9/h6-7,9H,3-5H2,1-2H3,(H,11,14),InChI=1S/C10H16N2O2/c1-9-3-11-4-10(2,8(9)14)6-12(5-9)7-13/h7,11H,3-6H2,1-2H3,InChI=1S/C10H16N2O2/c1-6(2)8-9(13)11-7-4-3-5-12(7)10(8)14/h6-8H,3-5H2,1-2H3,(H,11,13),InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13),InChI=1S/C10H16N2O2/c1-5-11-9(13)8(4)6-12(7(2)3)10(11)14/h6-7H,5H2,1-4H3,InChI=1S/C10H16N2O2/c1-3-4-7-6-14-10(2)8(7)5-11-9(13)12-10/h3-4,7-8H,5-6H2,1-2H3,(H2,11,12,13),InChI=1S/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14),InChI=1S/C10H16N2O2/c11-9(10(13)14)5-1-2-6-12-7-3-4-8-12/h3-4,7-9H,1-2,5-6,11H2,(H,13,14),InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13),InChI=1S/C10H16N2O2/c1-7(2)14-10(13)12-5-8-3-4-11-9(8)6-12/h8-9,11H,1,3-6H2,2H3,InChI=1S/C10H16N2O2/c11-7-10(14)12-9(13)6-8-4-2-1-3-5-8/h2,4,8H,1,3,5-7,11H2,(H,12,13,14),InChI=1S/C10H16N2O2/c1-7(13)12-6-8-5-11-4-2-3-9(14-8)10(11)12/h8-10H,2-6H2,1H3,InChI=1S/C10H16N2O2/c1-6(13)11(2)9-8-5-12-4-3-7(14-8)10(9)12/h7-10H,3-5H2,1-2H3,InChI=1S/C10H16N2O2/c1-2-8(13)11-9-7-5-12-4-3-6(14-7)10(9)12/h6-7,9-10H,2-5H2,1H3,(H,11,13),InChI=1S/C10H16N2O2/c1-6(2)8-10(14-5)12-9(13-4)7(3)11-8/h6H,1-5H3,InChI=1S/C10H16N2O2/c1-5(11-13)8-7(12-14)4-6-9(8)10(6,2)3/h6,8-9,13-14H,4H2,1-3H3
196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752
CNP0354822,CNP0396559,CNP0323411,CNP0261443,CNP0221295,CNP0132067,CNP0104076,CNP0314920,CNP0042683,CNP0344735,CNP0321260,CNP0115694,CNP0184464,CNP0248366,CNP0159969,CNP0413862
C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1NC(C(C)C)C2N1C(=O)CCC2,O=CN1CC2(C(=O)C(C)(CNC2)C1)C,O=C1NC2N(C(=O)C1C(C)C)CCC2,O=C1NC(C(=O)N2CCCC12)C(C)C,O=C1C(=CN(C(=O)N1CC)C(C)C)C,O=C1NCC2C(C=CC)COC2(N1)C,O=C(O)C(N)CCC1C=CC(N)C=C1,O=C(O)C(N)CCCCN1C=CC=C1,O=C1NC(C(=O)N2CCCCC2)CC1,O=C(OC(=C)C)N1CC2NCCC2C1,O=C(NC(=O)CC1C=CCCC1)CN,O=C(N1CC2OC3CCCN(C2)C13)C,O=C(N(C)C1C2OC3CCN(C2)C31)C,O=C(NC1C2OC3CCN(C2)C31)CC,N=1C(OC)=C(N=C(C1OC)C(C)C)C,ON=C(C)C1C(=NO)CC2C1C2(C)C
19,19,19,19,19,19,19,19,19,19,19,19,19,19,19,19
1.0,0.9586390102853165,0.924234053234016,0.9240118745439347,0.93593635716834,0.8899410014520726,0.8766805312967366,0.8734524296804338,0.8659202779469551,0.8352445366080233,0.8238025905661125,0.8140273129297487,0.7603701681961298,0.7596118815974205,0.7512281488111787,0.7122440328038339
1.0,0.927497840057346,0.9147543564379232,0.8922994639914495,0.8651389846455889,0.8541606926928713,0.8244639280082179,0.8112267133041158,0.7800996936781311,0.6815451119343711,0.6772961978114195,0.6263953353841433,0.4250562974885093,0.3019250680713362
InChI=1S/C10H7NO2/c12-6-7-5-10(13)8-3-1-2-4-9(8)11-7/h1-6H,(H,11,13),InChI=1S/C10H7NO2/c12-6-8-5-7-3-1-2-4-9(7)11-10(8)13/h1-6H,(H,11,13),InChI=1S/C10H7NO2/c12-6-8-5-4-7-2-1-3-9(13)10(7)11-8/h1-6,13H,InChI=1S/C10H7NO2/c12-10-5-1-4-9(13-10)8-3-2-6-11-7-8/h1-7H,InChI=1S/C10H7NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,11H,InChI=1S/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13),InChI=1S/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,12H,InChI=1S/C10H7NO2/c12-6-7-4-5-11-10-8(7)2-1-3-9(10)13/h1-6,13H,InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/p-1,InChI=1S/C10H7NO2/c11-4-7-1-6-2-9-10(3-8(6)7)13-5-12-9/h2-3,7H,1,5H2,InChI=1S/C10H7NO2/c1-2-11-5-8-4-10-9(3-7(1)8)12-6-13-10/h1-5H,6H2,InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13),InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
173.047678464,173.047678464,173.047678464,173.047678464,173.047678464,173.047678464,173.047678464,173.047678464,173.04554696791,173.047678464,173.047678464,173.047678464,173.047678464,173.04682293599998
CNP0329985,CNP0373883,CNP0205106,CNP0363614,CNP0083847,CNP0133457,CNP0362281,CNP0289572,CNP0083464,CNP0047684,CNP0204062,CNP0296019,CNP0415719,CNP0317133
C10H7NO2,C10H7NO2,C10H7NO2,C10H7NO2,C10H7NO2,C10H7NO2,C10H7NO2,C10H7NO2,C7H9O5-,C10H7NO2,C10H7NO2,C10H7NO2,C10H7NO2,C5H8ClN5
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=CC1=CC(=O)C=2C=CC=CC2N1,O=CC1=CC=2C=CC=CC2NC1=O,O=CC=1N=C2C(O)=CC=CC2=CC1,O=C1OC(=CC=C1)C=2C=NC=CC2,O=CC(=O)C1=CNC=2C=CC=CC21,N#CC=1C=CC=CC1C=CC(=O)O,O=NC1=C(O)C=CC=2C=CC=CC21,O=CC=1C=CN=C2C(O)=CC=CC12,O=C([O-])C1=CC(O)C(O)C(O)C1,N#CC1C2=CC=3OCOC3C=C2C1,N=1C=CC=2C=C3OCOC3=CC2C1,O=C(O)C=1C=CN=C2C=CC=CC21,O=[N+]([O-])C1=CC=CC=2C=CC=CC21,ClC=1N=C(N=C(N1)NCC)N
104,104,104,104,104,104,104,104,104,104,104,104,104,104
1.0,0.959054345497897,0.9526166668711692,0.9279695042526952,0.928166835738766,0.907659524739263,0.8909513197396938,0.8918674615929695,0.8830376623615311,0.8072198306912411,0.8090265563701848,0.7841288659927236,0.6524215400794374,0.5816984397453485
1.0,0.8633699849075038,0.8209563046170248,0.8197558414491962,0.8195698840412573,0.7941362434826972,0.7934744168598543,0.7862351803370327,0.7513034991691323,0.7300395713900326,0.6988715062875742,0.4052695471730546,0.3892368756814807,0.3642663088111981,0.3544349272398912,0.3468485957137531,0.3294958437206316,0.2595411717223029,0.1635517990985082
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/C6H13NO4/c1-10-6-5(9)4(8)3(7)2-11-6/h3-6,8-9H,2,7H2,1H3,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/c1-7-4-3(8)2-11-6(10)5(4)9/h3-10H,2H2,1H3,InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3,InChI=1S/C6H13NO4/c1-3(8)5(10)6(11)4(9)2-7/h2-11H,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/c1-2-11-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10),InChI=1S/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3,InChI=1S/C6H13NO4/c1-3(9)6(11)5(7)4(10)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/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/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)
163.085795288,163.085795288,163.084457896,163.085795288,163.085795288,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896,163.084457896
CNP0274693,CNP0159975,CNP0186074,CNP0022937,CNP0418392,CNP0264405,CNP0374125,CNP0091788,CNP0244489,CNP0213905,CNP0242428,CNP0324106,CNP0118352,CNP0320481,CNP0165533,CNP0241945,CNP0316201,CNP0076762,CNP0107745
C7H9N5,C7H9N5,C6H13NO4,C7H9N5,C7H9N5,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4,C6H13NO4
nan,nan,nan,nan,Pyrazolopyrimidines,nan,Organooxygen compounds,Organooxygen compounds,nan,nan,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,OC1C(OC)OCC(N)C1O,N=1C=NC=2C(=NN(C2C1N)C)C,N=1C=NC2=C(C1N)C(=NN2C)C,OC1OCC(O)C(NC)C1O,OC1OC(C)C(N)C(O)C1O,N=CC(O)C(O)C(O)C(O)C,OC1OC(C)C(O)C(N)C1O,OC1OC(C)C(O)C(O)C1N,O=C(O)C(N)C(O)COCC,O=CC(N)C(O)C(O)C(O)C,O=CC(O)C(N)C(O)C(O)C,OCC1COC(N)(CO)C1O,OCC1NC(CO)C(O)C1O,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)CCO,O=C(O)CN(CCO)CCO
141,141,141,141,141,141,141,141,141,141,141,141,141,141,141,141,141,141,141
1.0,0.9029314934668995,0.8255141228515572,0.8437744421169842,0.8440202726522198,0.8134659060111004,0.8132970486529085,0.8146291113987068,0.7941055836642082,0.7843254426220027,0.7742035624410583,0.642628634833623,0.6338929758763528,0.6172467450412126,0.6132042632690069,0.6166485716398861,0.608714918884571,0.5748940655630548,0.5257774499292305
1.0,0.990335766729506,0.990335766729506,0.990335766729506,0.9503435250210508,0.8740138010898488,0.872634361681481,0.8234688559209465,0.7466925104010967,0.6675798734144326
InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H,InChI=1S/C9H7NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-6,10H,InChI=1S/C9H7NO/c11-6-7-1-2-9-8(5-7)3-4-10-9/h1-6,10H,InChI=1S/C9H7NO/c11-6-8-3-1-2-7-4-5-10-9(7)8/h1-6,10H,InChI=1S/C9H7NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H2,(H,10,11),InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11),InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11),InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H,InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2,InChI=1S/C9H7NO/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5H,6H2
145.052763844,145.052763844,145.052763844,145.052763844,145.052763844,145.052763844,145.052763844,145.052763844,145.052763844,145.052763844
CNP0123546,CNP0081672,CNP0257577,CNP0381705,CNP0030308,CNP0216865,CNP0325103,CNP0302552,CNP0039912,CNP0017972
C9H7NO,C9H7NO,C9H7NO,C9H7NO,C9H7NO,C9H7NO,C9H7NO,C9H7NO,C9H7NO,C9H7NO
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=CC1=CNC=2C=CC=CC12,O=CC1=CC=CC=2NC=CC12,O=CC=1C=CC=2NC=CC2C1,O=CC1=CC=CC=2C=CNC12,O=C1NC=2C=CC=CC2C1=C,O=C1C=CNC=2C=CC=CC12,OC=1N=C2C=CC=CC2=CC1,OC=1C=CC=C2C=CC=NC12,N#CCC(=O)C=1C=CC=CC1,N#CC(=O)CC=1C=CC=CC1
147,147,147,147,147,147,147,147,147,147
1.0,0.9785469882724085,0.9686109117586201,0.9822510462823927,0.9059761335691653,0.8670453855826814,0.8909584966014961,0.8767562111475484,0.8060109890110317,0.763197465887473
1.0,0.7510481394793033,0.7421441366372694,0.573363744220889,0.5428716650845815,0.5125520731170151,0.3619500481013259,0.3619365381756345,0.3619365381756345
InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3,InChI=1S/C6H8N2O/c1-5-4-8(9)6(2)3-7-5/h3-4H,1-2H3,InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3,InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2,InChI=1S/C6H8N2O/c1-5(8-9)6-3-2-4-7-6/h2-4,7,9H,1H3,InChI=1S/C6H8N2O/c1-5-2-8-6(4-9)3-7-5/h2-3,9H,4H2,1H3,InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3,InChI=1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3,InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3
124.063662876,124.063662876,124.063662876,124.063662876,124.063662876,124.063662876,124.063662876,124.063662876,124.063662876
CNP0083533,CNP0017720,CNP0053427,CNP0003471,CNP0158738,CNP0207768,CNP0002520,CNP0002521,CNP0352774
C6H8N2O,C6H8N2O,C6H8N2O,C6H8N2O,C6H8N2O,C6H8N2O,C6H8N2O,C6H8N2O,C6H8N2O
nan,nan,nan,nan,nan,nan,nan,nan,nan
O=CCC=1N=CN(C1)C,[O-][N+]1=CC(=NC=C1C)C,O=C(N1C=NC=C1)CC,OC1=CC=C(N)C=C1N,ON=C(C1=CC=CN1)C,OCC=1N=CC(=NC1)C,N=1C=C(N=C(C1)C)OC,N=1C=C(N=CC1OC)C,N=1C=CN=C(C1OC)C
296,296,296,296,296,296,296,296,296
1.0,0.8722911509020024,0.8674518852118004,0.7992707721039853,0.7664170176706757,0.7482756168215492,0.6810279354444987,0.6820183348622343,0.6818165231477857
1.0,0.9589878237488564,0.935243995176096,0.931457568776442,0.931457568776442,0.8998680621361713,0.8936241109675525,0.8589413043172264,0.8349163287965838,0.7926266423913085,0.7922637798267963,0.7735219567381867,0.7730330694759932,0.7550290182207064,0.7533531007195363,0.7453807124331222,0.7398114239315653,0.7300685151671337,0.7213634334190877,0.698959636488102,0.692823178610084,0.6610721388733234,0.6366865920411223,0.6242523745459352,0.6242457403402923,0.6188343226261168,0.6166245996219181,0.6108973161478718,0.6036129566463098,0.5429961601610706,0.2414626369115207,0.2410383099870502
InChI=1S/C9H9NO2/c11-7-9(6-10-12)8-4-2-1-3-5-8/h1-7,10,12H,InChI=1S/C9H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h2-3,5,11H,1,4H2,(H,10,12),InChI=1S/C9H9NO2/c1-7(6-11)8-4-2-3-5-9(8)10-12/h2-7H,1H3,InChI=1S/C9H9NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-6H,1H3,(H,10,12),InChI=1S/C9H9NO2/c1-7(12)10-9-5-3-2-4-8(9)6-11/h2-6H,1H3,(H,10,12),InChI=1S/C9H9NO2/c11-9-10-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11),InChI=1S/C9H9NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-3,11H,4-5H2,(H,10,12),InChI=1S/C9H9NO2/c1-6(11)7-3-2-4-8(5-7)9(10)12/h2-5H,1H3,(H2,10,12),InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11),InChI=1S/C9H9NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5,8,11H,1H3,InChI=1S/C9H9NO2/c1-5-2-8(12)9-7(5)3-6(11)4-10-9/h3-5,11H,2H2,1H3,InChI=1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12),InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12),InChI=1S/C9H9NO2/c11-5-6-3-9(12)7-1-2-10-4-8(6)7/h1-2,4,6,11H,3,5H2,InChI=1S/C9H9NO2/c1-10-8-4-2-7(6-8)3-5-9(11)12/h4,6H,2-3,5H2,(H,11,12),InChI=1S/C9H9NO2/c11-7-10-6-5-8-1-3-9(12)4-2-8/h1-7,12H,(H,10,11),InChI=1S/C9H9NO2/c1-10-8-4-2-7(6-8)3-5-9(11)12/h3,6H,2,4-5H2,(H,11,12),InChI=1S/C9H9NO2/c1-2-9(11)7-5-3-4-6-8(7)10-12/h3-6H,2H2,1H3,InChI=1S/C9H9NO2/c10-9(12)6-3-7-1-4-8(11)5-2-7/h1-6,11H,(H2,10,12),InChI=1S/C9H9NO2/c1-12-9-4-8(11)7-5-10-3-2-6(7)9/h2-3,5,9H,4H2,1H3,InChI=1S/C9H9NO2/c1-6-4-7-2-3-12-9(11)8(7)5-10-6/h4-5H,2-3H2,1H3,InChI=1S/C9H9NO2/c10-9(12)8(11)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12),InChI=1S/C9H9NO2/c1-3-7-4-8(6-10-5-7)9(11)12-2/h3-6H,1H2,2H3,InChI=1S/C9H9NO2/c1-12-9-4-6-2-3-10-7(6)5-8(9)11/h2-5,10-11H,1H3,InChI=1S/C9H9NO2/c1-12-9-5-7-6(2-3-10-7)4-8(9)11/h2-5,10-11H,1H3,InChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,InChI=1S/C9H9NO2/c1-6(11)8-4-3-5-9(10-8)7(2)12/h3-5H,1-2H3,InChI=1S/C9H9NO2/c11-10(12)9-4-2-1-3-8(9)7-5-6-7/h1-4,7H,5-6H2,InChI=1S/C9H9NO2/c1-12-9(11)5-4-8-3-2-6-10-7-8/h2-7H,1H3,InChI=1S/C9H9NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-6H,1H3,(H,10,12),InChI=1S/C9H9NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,1-2H3,InChI=1S/C9H9NO2/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5H,1-2H3
163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528
CNP0028719,CNP0247732,CNP0285375,CNP0136176,CNP0272351,CNP0207381,CNP0075698,CNP0209482,CNP0292518,CNP0068358,CNP0315960,CNP0110379,CNP0087377,CNP0075844,CNP0334285,CNP0183329,CNP0136707,CNP0029556,CNP0070658,CNP0121639,CNP0251579,CNP0113488,CNP0167440,CNP0018089,CNP0094755,CNP0071475,CNP0044968,CNP0066405,CNP0057404,CNP0033092,CNP0189009,CNP0249728
C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,Fatty Acyls,Benzene and substituted derivatives,nan,nan
O=CC(=CNO)C=1C=CC=CC1,O=C1NC2=CC=C(O)C=C2CC1,O=NC=1C=CC=CC1C(C=O)C,O=CC1=CC=C(C=C1)NC(=O)C,O=CC=1C=CC=CC1NC(=O)C,O=C1OC(C=2C=CC=CC2)CN1,O=C1NC=2C(O)=CC=CC2CC1,O=C(N)C1=CC=CC(=C1)C(=O)C,O=C1NC=2C=CC=CC2C1(O)C,O=C1C=2C=CC=CC2C(O)N1C,O=C1C2=NC=C(O)C=C2C(C)C1,O=C(O)CC=CC=1C=NC=CC1,O=C(O)C1NC=2C=CC=CC2C1,O=C1C=2C=CN=CC2C(CO)C1,[C-]#[N+]C=1C=C(CC1)CCC(=O)O,OC=NC=CC1=CC=C(O)C=C1,[C-]#[N+]C1=CC(=CCC(=O)O)CC1,O=NC=1C=CC=CC1C(=O)CC,O=C(N)C=CC1=CC=C(O)C=C1,O=C1C=2C=NC=CC2C(OC)C1,O=C1OCCC2=CC(=NC=C12)C,O=C(N)C(=O)CC=1C=CC=CC1,O=C(OC)C=1C=NC=C(C=C)C1,OC1=CC=2NC=CC2C=C1OC,OC1=CC=2C=CNC2C=C1OC,O=[N+]([O-])C(=CC=1C=CC=CC1)C,O=C(C=1N=C(C=CC1)C(=O)C)C,O=[N+]([O-])C=1C=CC=CC1C2CC2,O=C(OC)C=CC=1C=NC=CC1,O=C(NC=1C=CC=CC1)C(=O)C,N#CC1=CC=C(OC)C=C1OC,N#CC=1C(OC)=CC=CC1OC
1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497,1497
1.0,0.9787326248741898,0.9679813566999098,0.961539828767888,0.9610894298997344,0.9467707569614221,0.943686641670392,0.9269249332388089,0.9106589438870146,0.8877295105656184,0.9028399554551206,0.8917619332820538,0.8763621897642065,0.8822117912002893,0.867362352619358,0.8648685833733413,0.8568094995086241,0.8586585403486428,0.8601975257939489,0.8518764024657739,0.8456659222310601,0.8191209254926644,0.8161697818565077,0.8654463944890133,0.8669702868230394,0.7940436506682245,0.8137978328839787,0.7939653937124891,0.8086510629037575,0.748033204438601,0.5951866607939101,0.5955457997574622
1.0,0.9848741462247744,0.950458358635419,0.9321152867095728,0.9302979531979954,0.9228055236929537,0.9029609303656972,0.8159949799865371,0.8060980837769033,0.7885674047632227,0.7178055707858786,0.6632404264106252,0.6609883297640926,0.5112738202528823
InChI=1S/C11H10N2O/c1-13-8-10(7-12-11(13)14)9-5-3-2-4-6-9/h2-8H,1H3,InChI=1S/C11H10N2O/c1-13-7-8(4-5-12)10-3-2-9(14)6-11(10)13/h2-3,6-7,14H,4H2,1H3,InChI=1S/C11H10N2O/c12-11(14)6-5-8-7-13-10-4-2-1-3-9(8)10/h1-7,13H,(H2,12,14),InChI=1S/C11H10N2O/c12-9-5-3-8(4-6-9)11-10(14)2-1-7-13-11/h1-7,14H,12H2,InChI=1S/C11H10N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h1-4,13H,5-6H2,(H,12,14),InChI=1S/C11H10N2O/c14-11-7-3-1-2-4-9(7)13-10-6-12-5-8(10)11/h1-4,12H,5-6H2,(H,13,14),InChI=1S/C11H10N2O/c1-7-9(11(12)14)6-8-4-2-3-5-10(8)13-7/h2-6H,1H3,(H2,12,14),InChI=1S/C10H15ClO/c1-10(2)7-8(5-6-11)3-4-9(10)12/h3-5,9,12H,6-7H2,1-2H3,InChI=1S/C11H10N2O/c1-14-10-4-2-3-9-11(10)8(5-6-12)7-13-9/h2-4,7,13H,5H2,1H3,InChI=1S/C11H10N2O/c1-14-9-2-3-10-8(4-5-12)7-13-11(10)6-9/h2-3,6-7,13H,4H2,1H3,InChI=1S/C11H10N2O/c1-14-13-8-9(6-7-12)10-4-2-3-5-11(10)13/h2-5,8H,6H2,1H3,InChI=1S/C8H11FN2O2/c1-3-10-5-6(9)7(12)11(4-2)8(10)13/h5H,3-4H2,1-2H3,InChI=1S/C8H14N2OS/c1-5(2)4-6-7(11)10(3)8(12)9-6/h5-6H,4H2,1-3H3,(H,9,12),InChI=1S/C10H15ClO/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3
186.07931294,186.07931294,186.07931294,186.07931294,186.07931294,186.07931294,186.07931294,186.08114278,186.07931294,186.07931294,186.07931294,186.080455812,186.082684068,186.08114278
CNP0028375,CNP0383136,CNP0363131,CNP0028448,CNP0307569,CNP0305775,CNP0383984,CNP0238581,CNP0292664,CNP0197064,CNP0144728,CNP0140556,CNP0365776,CNP0153323
C11H10N2O,C11H10N2O,C11H10N2O,C11H10N2O,C11H10N2O,C11H10N2O,C11H10N2O,C10H15ClO,C11H10N2O,C11H10N2O,C11H10N2O,C8H11FN2O2,C8H14N2OS,C10H15ClO
nan,Indoles and derivatives,nan,Pyridines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1N=CC(=CN1C)C=2C=CC=CC2,N#CCC1=CN(C=2C=C(O)C=CC21)C,N=C(O)C=CC1=CNC=2C=CC=CC12,OC1=CC=CN=C1C=2C=CC(N)=CC2,OC1=NCCC=2C=3C=CC=CC3NC12,O=C1C=2C=CC=CC2NC3=C1CNC3,O=C(N)C1=CC=2C=CC=CC2N=C1C,ClCC=C1C=CC(O)C(C)(C)C1,N#CCC1=CNC=2C=CC=C(OC)C21,N#CCC1=CNC=2C=C(OC)C=CC21,N#CCC1=CN(OC)C=2C=CC=CC21,O=C1C(F)=CN(C(=O)N1CC)CC,O=C1N(C(=S)NC1CC(C)C)C,O=C(Cl)C1C(C=C(C)C)C1(C)C
5413,5413,5413,5413,5413,5413,5413,5413,5413,5413,5413,5413,5413,5413
1.0,0.9855452666104433,0.967313317786417,0.9632143828609423,0.9544551896948776,0.9508593024777866,0.9419109555996142,0.8931799186049142,0.894309879440258,0.8868946719860112,0.8501402992399503,0.8275041996790136,0.8149384690882332,0.7393654802738276
1.0,0.8850319124594631,0.8513505409898038,0.7897878800609822,0.7482837717243036,0.6994970028443863,0.6868303007388404,0.6698398551595287,0.6284362029222842,0.621885069388022,0.5836135988249762,0.5506649738179371,0.4897589848726883
InChI=1S/C7H10N2O2/c1-5-4-6(10)9(3)7(11)8(5)2/h4H,1-3H3,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/c1-5-4-8(2)7(11)9(3)6(5)10/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/c1-6(4-7(10)11)9-3-2-8-5-9/h2-3,5-6H,4H2,1H3,(H,10,11),InChI=1S/C7H10N2O2/c1-8-4-6(3-7(10)11)9(2)5-8/h4-5H,3H2,1-2H3,InChI=1S/C7H10N2O2/c1-6(10)8-3-4-9(5-8)7(2)11/h3-4H,5H2,1-2H3,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/c1-4-6(7(10)11)5(2)9(3)8-4/h1-3H3,(H,10,11)
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
CNP0301894,CNP0241783,CNP0233790,CNP0103747,CNP0362977,CNP0085975,CNP0031955,CNP0226071,CNP0181741,CNP0041377,CNP0064291,CNP0326437,CNP0432021
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=C1C=C(N(C(=O)N1C)C)C,O=C1NCC(=O)N2CCCC12,O=C1C(=CN(C(=O)N1C)C)C,N=C(O)C(O)=CC1=NCCC1,O=C(O)CC(N1C=NC=C1)C,O=C([O-])CC1=C[N+](=CN1C)C,O=C(N1C=CN(C(=O)C)C1)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(O)C=1C(=NN(C1C)C)C
128082,128082,128082,128082,128082,128082,128082,128082,128082,128082,128082,128082,128082
1.0,0.9486035523416144,0.9273130177731841,0.876482494031146,0.8608370101018928,0.8349095917398134,0.8142919164859267,0.8201884212405952,0.7974690810729961,0.7849523118578543,0.7666654529069524,0.7539898829699968,0.7172186652689579
1.0
InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)
CCMSLIB00000848178
Carboxylic acids and derivatives
CC(=O)NCCC1=CC=CC=C1
21
1.0
1.0,1.0
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H,InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
,
CCMSLIB00010118513,CCMSLIB00010118513
,
Organooxygen compounds,Organooxygen compounds
O=Cc1ccc(O)cc1,O=Cc1ccc(O)cc1
393,393
1.0,1.0
1.0,0.7183604468507145
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
125,125
1.0,0.8613878234462771
1.0,0.9426436949761676,0.9377584367005452,0.9286713805836824,0.9165463879990392,0.894926918163783,0.8626969819464374,0.8581930012721027,0.8578734397428583,0.8392763910961187,0.8328947874157695,0.8033903751836826,0.7964247355643016,0.793419520088367,0.7761871864282736,0.7273907202777272,0.712712217546028,0.6720495745259056,0.6217503178315295,0.611557595734229,0.5903771472711841,0.579932410989025,0.577466777934892,0.5540695961537722,0.5455138684330325
InChI=1S/C10H14N2O2/c1-12-10(13)9-5-8(14-2)4-3-7(9)6-11/h3-5H,6,11H2,1-2H3,(H,12,13),InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14),InChI=1S/C10H14N2O2/c1-5-3-4-11-9-7(6(2)13)10(14)12-8(5)9/h5,8,11H,3-4H2,1-2H3,(H,12,14),InChI=1S/C10H14N2O2/c1-6-3-4-12(10(6)14)8-5-7(2)9(13)11-8/h3,7-8H,4-5H2,1-2H3,(H,11,13),InChI=1S/C10H14N2O2/c1-6-4-10(12-8(3)13)14-9(5-11)7(6)2/h6,10H,4H2,1-3H3,(H,12,13),InChI=1S/C10H14N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14),InChI=1S/C10H14N2O2/c11-9-7(4-8(13)10(9)14)6-2-1-3-12-5-6/h1-3,5,7-10,13-14H,4,11H2,InChI=1S/C10H14N2O2/c1-11-4-7-3-9(10(13)14)12(2)6-8(7)5-11/h4-5,9H,3,6H2,1-2H3,(H,13,14),InChI=1S/C10H14N2O2/c1-6(13)9(12-14)8-7(4-5-11)10(8,2)3/h7-8,14H,4H2,1-3H3,InChI=1S/C8H11N5O/c1-11-4-12(2)6-5(11)7(14)13(3)8(9)10-6/h4H,1-3H3,(H-,9,10,14)/p+1,InChI=1S/C10H14N2O2/c1-2-14-10(13)5-7-3-4-8(11)6-9(7)12/h3-4,6H,2,5,11-12H2,1H3,InChI=1S/C10H14N2O2/c11-9-7(5-8(13)10(9)14)6-1-3-12-4-2-6/h1-4,7-10,13-14H,5,11H2,InChI=1S/C10H14N2O2/c1-14-10(13)12-7-6-8-4-2-3-5-9(8)11/h2-5H,6-7,11H2,1H3,(H,12,13),InChI=1S/C10H14N2O2/c1-11-10(13)9(12-14)7-8-5-3-2-4-6-8/h2-6,9,12,14H,7H2,1H3,(H,11,13),InChI=1S/C10H14N2O2/c13-9-6-7-12(10(14)11-9)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,11,13,14),InChI=1S/C10H14N2O2/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h6-7H,1-5H2,(H2,11,12,13,14),InChI=1S/C10H14N2O2/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14),InChI=1S/C10H14N2O2/c1-2-9-7(5-14-10(9)13)3-8-4-11-6-12-8/h4,6-7,9H,2-3,5H2,1H3,(H,11,12),InChI=1S/C10H14N2O2/c11-6-7-12-10(13)14-8-9-4-2-1-3-5-9/h1-5H,6-8,11H2,(H,12,13),InChI=1S/C10H14N2O2/c1-6(2)8-5-9(11-13)7(3)4-10(8)12-14/h4-6,12,14H,1-3H3,InChI=1S/C10H14N2O2/c1-8-3-2-4-9(7-8)12-10(14)11-5-6-13/h2-4,7,13H,5-6H2,1H3,(H2,11,12,14),InChI=1S/C10H14N2O2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h7-8H,1-6H2,InChI=1S/C10H14N2O2/c1-8(12(2)11-14)10(13)9-6-4-3-5-7-9/h3-8,10,13H,1-2H3,InChI=1S/C10H14N2O2/c1-6-7(2)12-10(8(3)11-6)5-14-9(4)13/h5H2,1-4H3,InChI=1S/C10H14N2O2/c1-8-2-4-9(5-3-8)12-10(14)11-6-7-13/h2-5,13H,6-7H2,1H3,(H2,11,12,14)
194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.10363642409,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688
CNP0342696,CNP0068763,CNP0329734,CNP0303296,CNP0412162,CNP0225493,CNP0010519,CNP0139877,CNP0371657,CNP0436712,CNP0067477,CNP0236384,CNP0030218,CNP0244726,CNP0125264,CNP0250730,CNP0183073,CNP0258742,CNP0036736,CNP0071063,CNP0317553,CNP0244435,CNP0396248,CNP0071673,CNP0293021
C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C8H12N5O+,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2
nan,nan,nan,nan,nan,nan,Organonitrogen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
OC(=NC)C1=CC(OC)=CC=C1CN,O=C(C1=CN=C(O)C=C1)CCCNC,O=C1NC2C(NCCC2C)=C1C(=O)C,O=C1C(=CCN1C2NC(=O)C(C)C2)C,N#CC=1OC(NC(=O)C)CC(C1C)C,O=C(O)C(N)CC=1C=CC=C(C1)CN,OC1CC(C=2C=NC=CC2)C(N)C1O,O=C(O)C1N(C)CC2=CN(C=C2C1)C,N#CCC1C(C(=NO)C(=O)C)C1(C)C,O=C1C2=C(N=C(N)N1C)[N+](=CN2C)C,O=C(OCC)CC1=CC=C(N)C=C1N,OC1CC(C=2C=CN=CC2)C(N)C1O,O=C(OC)NCCC=1C=CC=CC1N,O=C(NC)C(NO)CC=1C=CC=CC1,O=C1C=CN(C(=O)N1)C2CCCCC2,O=C1NC(=O)C(=CC2CCCCC2)N1,O=C(O)C(N)CCC=1C=CC=CC1N,O=C1OCC(CC2=CN=CN2)C1CC,O=C(OCC=1C=CC=CC1)NCCN,O=NC=1C=C(C(=CC1C)NO)C(C)C,O=C(NC1=CC=CC(=C1)C)NCCO,O=C1N2CCCC2C(=O)N3CCCC13,O=NN(C)C(C)C(O)C=1C=CC=CC1,O=C(OCC1=NC(=C(N=C1C)C)C)C,O=C(NC1=CC=C(C=C1)C)NCCO
114,114,114,114,114,114,114,114,114,114,114,114,114,114,114,114,114,114,114,114,114,114,114,114,114
1.0,0.9799689452167859,0.9718884774360945,0.9686664035509558,0.9575624010419311,0.9471269739681251,0.935902007212762,0.9311045327706483,0.9267530521295079,0.96379768110885,0.9147761997636079,0.9075942474133312,0.8952532622524756,0.8955375247311658,0.9148022949862118,0.8615709367538957,0.8559888321909985,0.8400921438194826,0.8072539359128321,0.8032124769591544,0.7918005815557564,0.7927162875186978,0.7876222510130306,0.7798306948948777,0.7693468182523195
1.0
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
CCMSLIB00004721247
Pyridines and derivatives
N=C(O)c1cccnc1
53430
1.0
1.0
InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
CCMSLIB00000425221
Imidazopyrimidines
O=C1NC2=C(N1)C(=O)NC(=O)N2
129562
1.0
1.0,0.7623371123322995,0.1477398542678544,0.1477398542678544,0.0
InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7),InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H,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,InChI=1S/C5H5NO/c7-5-6-3-1-2-4-6/h1-5H
95.03711378,95.03711378,95.03711378,95.03711378,95.03711378
CNP0415820,CNP0105766,CNP0105400,CNP0191812,CNP0265883
C5H5NO,C5H5NO,C5H5NO,C5H5NO,C5H5NO
nan,Organooxygen compounds,nan,nan,Pyrroles
O=C1C=CNC=C1,O=CC1=CC=CN1,OC1=NC=CC=C1,OC=1C=NC=CC1,O=CN1C=CC=C1
76,76,76,76,76
1.0,0.8716649046053166,0.54827668803667,0.5515200628863073,0.4617581496404825
1.0
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
CCMSLIB00006117194
Imidazopyrimidines
c1[nH]c(c-2ncnc2n1)N
11
1.0
1.0
InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
CCMSLIB00003137374
Imidazopyrimidines
C1=NC2=C(N1)C(=O)NC=N2
64
1.0
1.0,0.90951405608923,0.8942553214548314,0.8433407980051175,0.6735493661182216,0.6735357528647856,0.6735357528647856,0.3827790045753647
InChI=1S/C11H8N2/c1-9-2-4-10(5-3-9)6-11(7-12)8-13/h2-6H,1H3,InChI=1S/C11H8N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-8,13H,InChI=1S/C11H8N2/c12-7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-6,8,13H,InChI=1S/C11H8N2/c12-7-8-3-1-5-10-9(8)4-2-6-11(10)13/h1-6H,13H2,InChI=1S/C11H8N2/c1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10/h1-7H,(H,12,13),InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H,InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H,InChI=1S/C10H13Cl/c1-4-9-8(3)5-7(2)6-10(9)11/h5-6H,4H2,1-3H3
168.068748256,168.068748256,168.068748256,168.068748256,168.068748256,168.068748256,168.068748256,168.070578096
CNP0024173,CNP0342238,CNP0406742,CNP0070460,CNP0141503,CNP0076739,CNP0076739,CNP0233565
C11H8N2,C11H8N2,C11H8N2,C11H8N2,C11H8N2,C11H8N2,C11H8N2,C10H13Cl
nan,nan,nan,nan,nan,nan,nan,nan
N#CC(C#N)=CC1=CC=C(C=C1)C,[C-]#[N+]C=CC1=CNC=2C=CC=CC12,N#CC=CC1=CNC=2C=CC=CC12,N#CC1=CC=CC=2C(N)=CC=CC12,N1=CC=CC2=C1NC3=CC=CC=C32,N=1C=CC2=C(C1)NC=3C=CC=CC32,N=1C=CC2=C(C1)NC=3C=CC=CC32,ClC=1C=C(C=C(C1CC)C)C
153,153,153,153,153,153,153,153
1.0,0.9593018213819533,0.953235134052336,0.9223274162537276,0.8398254742594183,0.8387731544238655,0.8387731544238655,0.6807176089086543
1.0,0.9706857098740682,0.9706857098740682,0.9706857098740682,0.9504556017562408,0.8879852112370482,0.886438140970472,0.560212336495861,0.4504769802790775
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10),InChI=1S/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9),InChI=1S/C4H9NO4/c5-1-2(6)3(7)4(8)9/h2-3,6-7H,1,5H2,(H,8,9),InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9),InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10),InChI=1S/C5H5N5/c6-5-9-3-1-7-8-2-4(3)10-5/h1-2H,(H3,6,9,10),InChI=1S/C5H5N5/c6-5-8-3-7-4-1-2-9-10(4)5/h1-3H,(H2,6,7,8),InChI=1S/C4H9NO4/c5-4(9)3(8)2(7)1-6/h2-3,6-8H,1H2,(H2,5,9),InChI=1S/C7H7N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,10H,5H2/q+1
135.05449516,135.053157768,135.053157768,135.053157768,135.05449516,135.05449516,135.05449516,135.053157768,135.05528926409
CNP0128332,CNP0232926,CNP0266356,CNP0267593,CNP0105717,CNP0112043,CNP0403677,CNP0299919,CNP0355335
C5H5N5,C4H9NO4,C4H9NO4,C4H9NO4,C5H5N5,C5H5N5,C5H5N5,C4H9NO4,C7H7N2O+
nan,nan,nan,nan,nan,Diazines,Pyrazolotriazines,nan,nan
N1=CN=C(N)C=2NC=NC12,O=C(O)C(N)(CO)CO,O=C(O)C(O)C(O)CN,O=C(O)C(N)C(O)CO,N1=CC=2C(=NC=NC2N1)N,N=1N=CC=2NC(=NC2C1)N,N=1C=NC2=CC=NN2C1N,O=C(N)C(O)C(O)CO,N#[N+]C1=CC=C(C=C1)CO
155,155,155,155,155,155,155,155,155
1.0,0.7568215328893538,0.7593401423414705,0.7613816734005099,0.7612705083308459,0.7395790703873494,0.7373168272111751,0.5974464865323176,0.5595774111806857
1.0,0.9858940937204012,0.9204149360850016,0.8265236452346489,0.8249459682460891,0.8247669663545302,0.8247633046243474,0.8195157969445698,0.7399894924429181,0.6581874136008942,0.6577227713962883,0.6570883609891541,0.4511019515086773,0.4505279522990206,0.328561015218375,0.328011414256963,0.0935685929870278
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/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8),InChI=1S/C6H7NO/c1-5-6(8)3-2-4-7-5/h2-4,8H,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(8)6-3-2-4-7-6/h2-4,7H,1H3,InChI=1S/C6H7NO/c1-6(8)7-4-2-3-5-7/h2-5H,1H3,InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2,InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2,InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2,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/c1-8-6-4-2-3-5-7-6/h2-5H,1H3,InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3,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,CNP0085670,CNP0418507,CNP0135310,CNP0164492,CNP0200282,CNP0238192,CNP0115137,CNP0172517,CNP0149529,CNP0208151,CNP0397488,CNP0086328,CNP0181639,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=C1C=CC(=CN1)C,OC1=CC=CN=C1C,OC1=CN=CC(=C1)C,OC1=CN=C(C=C1)C,O=C(C1=CC=CN1)C,O=C(N1C=CC=C1)C,OC=1C=CC=CC1N,OC1=CC=CC(N)=C1,OC1=CC=C(N)C=C1,OCC=1C=NC=CC1,OCC=1C=CN=CC1,N=1C=CC=CC1OC,N=1C=CC=C(OC)C1,O(N)C=1C=CC=CC1
85,85,85,85,85,85,85,85,85,85,85,85,85,85,85,85,85
0.953682383825212,0.9600483705395338,0.9268226190371128,0.9048416982223352,0.8795392327806166,0.9063622717499733,0.8792682459186144,0.8656770271711869,0.7994853730953498,0.7573606383943999,0.7560768669466882,0.7567551677772709,1.0,0.746198060437785,0.6204086274692214,0.6211463652226968,0.49396169160694625
1.0,1.0
InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9),InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
,
CCMSLIB00006680283,CCMSLIB00006680283
,
Diazines,Diazines
CC1=C(N=C(N=C1)O)O,CC1=C(N=C(N=C1)O)O
174,174
1.0,1.0
1.0
InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3
CCMSLIB00000218163
Pyrrolidines
CCn(c(=O)1)c(=O)cc1
229
1.0
1.0,0.795681671563531,0.4864177668656509,0.4311045569076841,0.4066119735818152
InChI=1S/C4H4N2O2/c5-3(7)1-2-4(6)8/h(H2,5,7)(H2,6,8),InChI=1S/C4H4N2O2/c7-4(8)3-1-2-5-6-3/h1-2H,(H,5,6)(H,7,8),InChI=1S/C4H4N2O2/c7-4-2-1-3(5-4)6-8/h1-2,8H,(H,5,6,7),InChI=1S/C4H4N2O2/c1-3-2-4(5-7)6-8-3/h2H,1H3,InChI=1S/C4H4N2O2/c7-4-3-6(8)2-1-5-4/h1-3H,(H,5,7)
112.027277368,112.027277368,112.027277368,112.027277368,112.027277368
CNP0111468,CNP0261181,CNP0272476,CNP0071254,CNP0141087
C4H4N2O2,C4H4N2O2,C4H4N2O2,C4H4N2O2,C4H4N2O2
nan,nan,nan,Azoles,nan
O=C(C#CC(=O)N)N,O=C(O)C1=NNC=C1,O=C1C=CC(=NO)N1,O=NC1=NOC(=C1)C,O=N=1C=CN=C(O)C1
49,49,49,49,49
1.0,0.9070441464255377,0.7592529663979533,0.7249637077555113,0.7406436761458486
1.0,0.8856439764364895,0.8808045731862779,0.8795085590246966,0.866056831478768,0.8659014781692129,0.8631354403302656,0.8456875028311469,0.8455071566691976,0.8453924668719023,0.8339429708589899,0.8106804834411143,0.6334524773786733,0.6302609944750381,0.6249949467525745
InChI=1S/C6H7NO2/c1-5-2-3-6(9-5)4-7-8/h2-4,8H,1H3,InChI=1S/C6H7NO2/c1-4-2-3-7-5(4)6(8)9/h2-3,7H,1H3,(H,8,9),InChI=1S/C6H7NO2/c1-4-2-5(6(8)9)7-3-4/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/c1-4-6(9)5(8)2-3-7-4/h2-3,9H,1H3,(H,7,8),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/c1-4-3-7-6(9)2-5(4)8/h2-3H,1H3,(H2,7,8,9),InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2,InChI=1S/C6H7NO2/c1-4-2-5(8)7-6(9)3-4/h2-3H,1H3,(H2,7,8,9),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/c1-9-6-4-7-3-2-5(6)8/h2-4H,1H3,(H,7,8),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
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,CNP0198389,CNP0109431,CNP0025301,CNP0416033,CNP0146563,CNP0029329,CNP0017901,CNP0176630,CNP0028519,CNP0288074,CNP0055948,CNP0190346,CNP0017910,CNP0239045
C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2
nan,nan,nan,nan,nan,nan,nan,nan,Phenols,nan,nan,nan,nan,nan,nan
ON=CC=1OC(=CC1)C,O=C(O)C=1NC=CC1C,O=C(O)C1=CC(=CN1)C,O=C(O)C1C=NCC=C1,O=C1C=CNC(=C1O)C,O=CC1=CC=C(N1)CO,O=CNCC=1OC=CC1,O=C1C=C(O)C(=CN1)C,OC1=CC=C(O)C(N)=C1,OC=1N=C(O)C=C(C1)C,OC1=CN=C(C=C1)CO,OC1=CC=CN=C1OC,O=C1C=CNC=C1OC,O=C1C=C(C(=O)N1C)C,O=C(OC)C1=CC=CN1
61,61,61,61,61,61,61,61,61,61,61,61,61,61,61
0.9380276248730547,0.8947652023140962,0.8919409060385975,0.8849995598839155,0.8896979992943952,0.8834253229292971,0.8761529770268777,0.9139440127439616,0.8672997608315872,0.8961773361774097,0.8745981276228836,0.8671752962485896,0.7779576677287382,1.0,0.7709764506215453
1.0,0.9907120599199212
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
109,109
1.0,0.994450026335932
1.0
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
CCMSLIB00006359930
Benzene and substituted derivatives
O=C(O)C=1C=CC=CC1
78589
1.0
1.0,0.7922844121251432,0.5601247629087683
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
59,59,59
0.4281197491311752,1.0,0.8440761364227175
1.0,0.9480043191559822,0.8370197889486446,0.8339589240882749,0.8197733298184524,0.8075319045332697,0.671769819236948,0.6295984488683327,0.5234553949676606
InChI=1S/C9H16N2O2/c1-2-3-4-5-7-6-8(12)11-9(13)10-7/h7H,2-6H2,1H3,(H2,10,11,12,13),InChI=1S/C9H16N2O2/c1-6(2)4-5-11-8(12)7(3)10-9(11)13/h6-7H,4-5H2,1-3H3,(H,10,13),InChI=1S/C9H16N2O2/c1-4-5(2)7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12),InChI=1S/C9H16N2O2/c1-7(2)10-3-4-11-8(5-10)6-13-9(11)12/h7-8H,3-6H2,1-2H3,InChI=1S/C9H16N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12),InChI=1S/C9H16N2O2/c1-8(12)10-5-3-7-11-6-2-4-9(11)13/h2-7H2,1H3,(H,10,12),InChI=1S/C9H16N2O2/c1-9(2,10)8(13)11-5-3-4-7(11)6-12/h6-7H,3-5,10H2,1-2H3,InChI=1S/C9H16N2O2/c1-3-13-9-4-5-11(2)8(9)10-7(12)6-9/h8H,3-6H2,1-2H3,(H,10,12),InChI=1S/C9H16N2O2/c1-3-4-5-13-7-9(6-10)11-8(2)12/h9H,3-5,7H2,1-2H3,(H,11,12)
184.121177752,184.121177752,184.121177752,184.121177752,184.121177752,184.121177752,184.121177752,184.121177752,184.121177752
CNP0368736,CNP0292602,CNP0313927,CNP0009361,CNP0222514,CNP0205490,CNP0291890,CNP0429661,CNP0345241
C9H16N2O2,C9H16N2O2,C9H16N2O2,C9H16N2O2,C9H16N2O2,C9H16N2O2,C9H16N2O2,C9H16N2O2,C9H16N2O2
nan,nan,nan,Diazinanes,nan,nan,nan,nan,nan
O=C1NC(=O)CC(N1)CCCCC,O=C1NC(C(=O)N1CCC(C)C)C,O=C1NC(C(=O)NC1C)C(C)CC,O=C1OCC2N1CCN(C2)C(C)C,O=C1NC(C(=O)NC1C)CC(C)C,O=C(NCCCN1C(=O)CCC1)C,O=CC1N(C(=O)C(N)(C)C)CCC1,O=C1NC2N(C)CCC2(OCC)C1,N#CC(NC(=O)C)COCCCC
110,110,110,110,110,110,110,110,110
0.5083841521349064,0.3774931991997275,1.0,0.3528304319804791,0.9967381833817949,0.3686106210920439,0.3225425591712644,0.33927509355788044,0.31708246660817646
1.0
InChI=1S/C9H16N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12)/t6-,7-/m0/s1
CCMSLIB00000211282
Carboxylic acids and derivatives
C[C@H]1C(=O)N[C@H](C(=O)N1)CC(C)C
221
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
Imidazopyrimidines
O=C1NC2=C(NC=N2)C(=O)N1
65
1.0
1.0,0.965943740343718,0.848132097222706,0.8422455714330878,0.8337474585828688,0.8278409103717099,0.7424529702031204,0.7129764125216607,0.6570399235440348
InChI=1S/C5H5NO2/c1-3-2-4(7)6-5(3)8/h2H,1H3,(H,6,7,8),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/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),InChI=1S/C5H5NO2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7),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
111.0320284,111.0320284,111.0320284,111.0320284,111.0320284,111.0320284,111.0320284,111.0320284,111.0320284
CNP0134947,CNP0258387,CNP0331002,CNP0207521,CNP0082051,CNP0381187,CNP0268469,CNP0002710,CNP0257494
C5H5NO2,C5H5NO2,C5H5NO2,C5H5NO2,C5H5NO2,C5H5NO2,C5H5NO2,C5H5NO2,C5H5NO2
nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1C=C(C(=O)N1)C,O=C1C=CNC=C1O,O=C(O)C1=CC=CN1,O=C(O)C=1C=CNC1,OC1=NC=CC=C1O,OC1=NC=C(O)C=C1,O=C(N)C=1OC=CC1,O=C(C1=NC=CO1)C,N#CC=CC(=O)OC
169,169,169,169,169,169,169,169,169
0.7553477770086268,0.8911836586446448,1.0,0.7494510434071459,0.8398204397014749,0.8225085752114437,0.6710460723559707,0.6375716289598007,0.6105286594062553
1.0,0.97954955261933,0.9203167511518044,0.8676562327304023,0.8064632529621371,0.4071188569713326,0.2446439792440754,0.2446439792440754
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/c7-5-1-2-6(8)4-3-5/h1-2H,3-4H2,InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3,InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H,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
110.036779432,110.036779432,110.036779432,110.036779432,110.036779432,110.036779432,110.036779432,110.036779432
CNP0289286,CNP0142902,CNP0179458,CNP0076081,CNP0350272,CNP0204128,CNP0143972,CNP0246516
C6H6O2,C6H6O2,C6H6O2,C6H6O2,C6H6O2,C6H6O2,C6H6O2,C6H6O2
nan,nan,Pyrans,nan,nan,nan,Phenols,nan
O=C1OC(C=C1)=CC,O=CC=1OC(=CC1)C,O=C1C=COC(=C1)C,O=C1C=CC(=O)CC1,O=C(C=1OC=CC1)C,O=CC=CC=CC=O,OC=1C=CC=CC1O,OC1=CC=C(O)C=C1
53535,53535,53535,53535,53535,53535,53535,53535
0.9572553599766243,1.0,0.9167569086812846,0.8825413449569814,0.8926334042542634,0.6497382571658128,0.573702466057501,0.5743406444334238
1.0,1.0,1.0,0.985359375286453,0.8278221789342547,0.7790858671264114,0.7790858671264114,0.7790858671264114,0.7665900029494841,0.764190471441644,0.7520891785842656,0.7520891785842656,0.5869489125119138,0.5869489125119138,0.1716000756023366
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/c1-2-3-4-5-6-7-8-9/h2,9H,1,7-8H2,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/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2,InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3,InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2,InChI=1S/C8H8O/c1-2-4-8-6-9-5-7(8)3-1/h1-4H,5-6H2,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,InChI=1S/C8H8O/c1-2-9-8-6-4-3-5-7-8/h2-7H,1H2
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
CNP0075870,CNP0075870,CNP0164207,CNP0043883,CNP0222782,CNP0234694,CNP0312869,CNP0352234,CNP0256577,CNP0296349,CNP0154763,CNP0243831,CNP0076950,CNP0076950,CNP0076291
C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O
nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan
OC1=CC=C(C=C)C=C1,OC1=CC=C(C=C)C=C1,OC=1C=CC=CC1C=C,OC1C=2C=CC=CC2C1,OCCC#CC#CC=C,O=CC1=CC=C(C=C1)C,O=CC=1C=CC=CC1C,O=CC1=CC=CC(=C1)C,O1C=2C=CC=CC2CC1,O=C(C=1C=CC=CC1)C,O1CC1C=2C=CC=CC2,O1CC=2C=CC=CC2C1,O=CCC=1C=CC=CC1,O=CCC=1C=CC=CC1,O(C=C)C=1C=CC=CC1
24,24,24,24,24,24,24,24,24,24,24,24,24,24,24
0.7032176202761492,0.7032176202761492,0.7007282003321385,0.7310526934140656,0.6010766353686482,1.0,0.9774081722478657,0.9182784338572054,0.5988776706635605,0.8041407152988235,0.6740081821713366,0.7079971754698172,0.5748894240220838,0.5748894240220838,0.39929970442192586
1.0,1.0,1.0,1.0
InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2,InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2,InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2,InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
,,,
CCMSLIB00005883158,CCMSLIB00005883158,CCMSLIB00005883158,CCMSLIB00005883158
,,,
Benzene and substituted derivatives,Benzene and substituted derivatives,Benzene and substituted derivatives,Benzene and substituted derivatives
NCCC1=CC=C(O)C=C1,NCCC1=CC=C(O)C=C1,NCCC1=CC=C(O)C=C1,NCCC1=CC=C(O)C=C1
71,71,71,71
1.0,1.0,1.0,1.0
1.0,0.9562947147816052,0.6734842867997373
InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9),InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9),InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3,9H,4-5H2,1-2H3/p-1
139.074561908,139.074561908,139.07645317191
CNP0338079,CNP0300516,CNP0027697
C6H9N3O,C6H9N3O,C8H11O2-
nan,nan,nan
O=CC(N)CC1=CN=CN1,OCC1=CN=C(N=C1N)C,O=C1C=C([O-])CC(C)(C)C1
363,363,363
1.0,0.9712517092819449,0.8304045285611493
1.0,0.9886961940218628,0.9241553989371686,0.9238240515314744,0.9203235657645936,0.8474670827576238,0.8263035875028368,0.8078506679731507,0.7927820544289841,0.7927017709044807,0.4774213865656097,0.3918398841514139,0.2316915638019959
InChI=1S/C5H8N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H2,1H3,(H,6,8,9),InChI=1S/C5H8N2O2/c1-3-4(8)6-5(9)7(3)2/h3H,1-2H3,(H,6,8,9),InChI=1S/C5H8N2O2/c1-3(5(7)9)2-4(6)8/h2H,1H3,(H2,6,8)(H2,7,9),InChI=1S/C5H8N2O2/c1-3-5(9)6-2-4(8)7-3/h3H,2H2,1H3,(H,6,9)(H,7,8),InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9),InChI=1S/C5H8N2O2/c6-5(9)7-3-1-2-4(7)8/h1-3H2,(H2,6,9),InChI=1S/C5H8N2O2/c6-5(9)3-1-2-4(8)7-3/h3H,1-2H2,(H2,6,9)(H,7,8),InChI=1S/C5H8N2O2/c8-2-4-1-6-3-7-5(4)9/h2,6-7,9H,1,3H2,InChI=1S/C5H8N2O2/c1-3(5(7)9)2-4(6)8/h1-2H2,(H2,6,8)(H2,7,9),InChI=1S/C5H8N2O2/c8-4-2-1-3-6-5(9)7-4/h1-3H2,(H2,6,7,8,9),InChI=1S/C5H8N2O2/c6-2-4-7-3-1-5(8)9-7/h1,3H,2,4,6H2,InChI=1S/C5H8N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9),InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)
128.058577496,128.058577496,128.058577496,128.058577496,128.058577496,128.058577496,128.058577496,128.058577496,128.058577496,128.058577496,128.058577496,128.058577496,128.058577496
CNP0053056,CNP0319297,CNP0275048,CNP0190271,CNP0349997,CNP0193817,CNP0295319,CNP0278116,CNP0145469,CNP0110595,CNP0169742,CNP0290395,CNP0028484
C5H8N2O2,C5H8N2O2,C5H8N2O2,C5H8N2O2,C5H8N2O2,C5H8N2O2,C5H8N2O2,C5H8N2O2,C5H8N2O2,C5H8N2O2,C5H8N2O2,C5H8N2O2,C5H8N2O2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1NC(=O)CCN1C,O=C1NC(=O)C(N1C)C,O=C(N)C=C(C(=O)N)C,O=C1NC(C(=O)NC1)C,O=C1NC(=O)C(C)CN1,O=C(N)N1C(=O)CCC1,O=C(N)C1NC(=O)CC1,O=CC1=C(O)NCNC1,O=C(N)C(=C)CC(=O)N,O=C1NC(=O)CCCN1,O=C1ON(C=C1)CCN,N#CCCC(N)C(=O)O,N#CC(N)CCC(=O)O
326,326,326,326,326,326,326,326,326,326,326,326,326
0.6197295354714131,0.6251882154939145,0.5864064127072092,1.0,0.6261665869230936,0.5736044665414926,0.7579815762721147,0.5399171832250987,0.5464578285561633,0.6063929715683726,0.42329377194086903,0.4141507261258845,0.3575232026144431
1.0
InChI=1S/C7H6/c1-2-4-7-5-6(7)3-1/h1-4H,5H2
90.046950192
CNP0076757
C7H6
nan
C=1C=CC2=C(C1)C2
149
1.0
1.0,0.9622003420299188,0.9490002660434872,0.9486842571450992,0.7993108000213922,0.767864474390678,0.6550657237890477,0.2428099361269333,0.1117601226680564,0.1117300337606488
InChI=1S/C5H7NOS/c7-2-1-5-3-6-4-8-5/h3-4,7H,1-2H2,InChI=1S/C5H7NOS/c1-4-2-8-3-5(7)6-4/h2H,3H2,1H3,(H,6,7),InChI=1S/C5H7NOS/c1-2-5(7)3-8-4-6/h2,5,7H,1,3H2,InChI=1S/C5H7NOS/c6-2-1-4(7)5-3-8-5/h4-5,7H,1,3H2,InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3,InChI=1S/C5H7NOS/c7-4-3-5-6(4)1-2-8-5/h5H,1-3H2,InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8),InChI=1S/C5H7NOS/c1-4-6-3-5(7-2)8-4/h3H,1-2H3,InChI=1S/C5H7NOS/c1-2-7-5-6-3-4-8-5/h3-4H,2H2,1H3,InChI=1S/C5H7NOS/c1-2-7-5-3-6-4-8-5/h3-4H,2H2,1H3
129.024834844,129.024834844,129.024834844,129.024834844,129.024834844,129.024834844,129.024834844,129.024834844,129.024834844,129.024834844
CNP0283157,CNP0035027,CNP0229436,CNP0118690,CNP0314026,CNP0364303,CNP0252373,CNP0335219,CNP0042215,CNP0140020
C5H7NOS,C5H7NOS,C5H7NOS,C5H7NOS,C5H7NOS,C5H7NOS,C5H7NOS,C5H7NOS,C5H7NOS,C5H7NOS
nan,nan,nan,nan,Azolines,nan,nan,nan,Organooxygen compounds,nan
OCCC=1SC=NC1,O=C1NC(=CSC1)C,N#CSCC(O)C=C,N#CCC(O)C1SC1,O=C(C1=NCCS1)C,O=C1N2CCSC2C1,S=C1OC(C=C)CN1,N=1C=C(OC)SC1C,N=1C=CSC1OCC,N1=CSC(OCC)=C1
142,142,142,142,142,142,142,142,142,142
1.0,0.9758308426848783,0.9681550006095949,0.9676054948965381,0.8890289471671579,0.8724272055001696,0.8107395001459317,0.5967884864943586,0.5232918932593581,0.5238176823569066
1.0,0.9963781980107842,0.9645409061247758,0.8263266734879969,0.7770698703189283,0.3755011673068766
InChI=1S/C7H12N2O2/c8-6(10)5-9-4-2-1-3-7(9)11/h1-5H2,(H2,8,10),InChI=1S/C7H12N2O2/c1-3-4-5-9-7(10)11-6(2)8-9/h3-5H2,1-2H3,InChI=1S/C7H12N2O2/c1-5(10)9-6-3-2-4-8-7(6)11/h6H,2-4H2,1H3,(H,8,11)(H,9,10),InChI=1S/C7H12N2O2/c1-5-3-2-4-6(8-10)7(5)9-11/h5,10-11H,2-4H2,1H3,InChI=1S/C7H12N2O2/c1-4(2)6-7(11)8-3-5(10)9-6/h4,6H,3H2,1-2H3,(H,8,11)(H,9,10),InChI=1S/C7H12N2O2/c1-3-4-5-6-8-9(2)7(10)11-6/h3-5H2,1-2H3
156.089877624,156.089877624,156.089877624,156.089877624,156.089877624,156.089877624
CNP0303662,CNP0147271,CNP0139994,CNP0175218,CNP0200722,CNP0345142
C7H12N2O2,C7H12N2O2,C7H12N2O2,C7H12N2O2,C7H12N2O2,C7H12N2O2
nan,nan,nan,nan,Carboxylic acids and derivatives,nan
O=C(N)CN1C(=O)CCCC1,O=C1OC(=NN1CCCC)C,O=C(NC1C(=O)NCCC1)C,ON=C1C(=NO)C(C)CCC1,O=C1NC(C(=O)NC1)C(C)C,O=C1OC(=NN1C)CCCC
140,140,140,140,140,140
1.0,0.9993715715247171,0.9844648406531974,0.9140694917269722,0.8917107834483107,0.6931126248006847
1.0
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
CCMSLIB00004721655
Imidazopyrimidines
Nc1nc[nH]c2ncnc1-2
266
1.0
nf_resume_cmd.sh 0000644 0000000 0000000 00000001172 14563457206 012733 0 ustar root root nextflow run /app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/d6fd31a18cc942739096b7cf7f338cde/job_parameters.yaml -w /data/nf_data/server/nf_work/d6fd31a18cc942739096b7cf7f338cde -with-report /data/nf_data/server/nf_tasks/d6fd31a18cc942739096b7cf7f338cde/job_report.html -with-timeline /data/nf_data/server/nf_tasks/d6fd31a18cc942739096b7cf7f338cde/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/d6fd31a18cc942739096b7cf7f338cde/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/d6fd31a18cc942739096b7cf7f338cde -c /app/launchserver/nextflow.config submission_parameters.yaml 0000644 0000000 0000000 00000000624 14563457206 015074 0 ustar root root adduct: '[M+H]+'
comp: '0'
create_time: 2024-02-15 10:56:41 PST-0800
description: chemwalker_177_spl_GSA_ionsexclusivoslista_semruido
ion_mode: '1'
ppm: '15'
task: d6fd31a18cc942739096b7cf7f338cde
taskid: f1e2242d9aad4fca9d5bec3746fae479
user_db: LIBRARYLOCATION/STRUCTURE/Chemwalker/COCONUT.psv
workflow: FBMN-gnps2
workflow_version: SERVER:0.1.2;WORKFLOW:0.1
workflowname: chemwalker_nextflow_workflow
workflowdisplay.yaml 0000644 0000000 0000000 00000001626 14563457206 013721 0 ustar root root name: 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