flow_filelinking.yaml 0000644 0000000 0000000 00000000076 14745633165 014003 0 ustar root root - parameter: user_db
target: input_db/KF_Chem_stability.tsv
input_db/ 0000755 0000000 0000000 00000000000 14745633165 011376 5 ustar root root input_db/KF_Chem_stability.tsv 0000777 0000000 0000000 00000000000 14745633165 033543 2/data/nf_data/useruploads/xat007/YJS/250125/KF1601_Stability/KF_Chem_stability.tsv ustar root root job_dag.html 0000644 0000000 0000000 00000015267 14745633231 012052 0 ustar root root
Nextflow Cytoscape.js with Dagre
Nextflow Cytoscape.js with Dagre
job_parameters.yaml 0000644 0000000 0000000 00000001340 14745633165 013451 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: fed8010515cb4609ae1d393f2c5bec3c
OMETAUSER: xat007
adduct: '[M+H]+'
comp: '8'
create_time: 2025-01-26 23:34:20 PST-0800
description: KF1601_Chemwalker_Stabil_2
ion_mode: '1'
ppm: '20'
publishdir: /data/nf_data/server/nf_tasks/fed8010515cb4609ae1d393f2c5bec3c
task: fed8010515cb4609ae1d393f2c5bec3c
taskid: 1489d042f3a741d598b7cef778daadac
user_db: /data/nf_data/server/nf_tasks/fed8010515cb4609ae1d393f2c5bec3c/input_db/KF_Chem_stability.tsv
workflow: FBMN-gnps2
workflow_version: SERVER:2024.09.17;WORKFLOW:2024.06.28
workflowname: chemwalker_nextflow_workflow
job_report.html 0000644 0000000 0000000 00013125344 14745633231 012634 0 ustar root root
[trusting_yonath] Nextflow Workflow Report
Nextflow Report
Nextflow workflow report
[trusting_yonath]
Workflow execution completed successfully!
Run times
27-Jan-2025 07:34:23 - 27-Jan-2025 07:34:57
( duration: 33.3s )
3 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/fed8010515cb4609ae1d393f2c5bec3c/job_parameters.yaml -w /data/nf_data/server/nf_work/fed8010515cb4609ae1d393f2c5bec3c -with-report /data/nf_data/server/nf_tasks/fed8010515cb4609ae1d393f2c5bec3c/job_report.html -with-timeline /data/nf_data/server/nf_tasks/fed8010515cb4609ae1d393f2c5bec3c/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/fed8010515cb4609ae1d393f2c5bec3c/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/fed8010515cb4609ae1d393f2c5bec3c' -c /app/launchserver/nextflow.config
CPU-Hours
(a few seconds)
Launch directory
/data/nf_data/server/nf_tasks/fed8010515cb4609ae1d393f2c5bec3c
Work directory
/data/nf_data/server/nf_work/fed8010515cb4609ae1d393f2c5bec3c
Project directory
/app/workflows_user/chemwalker_nextflow_workflow
Script name
nf_workflow.nf
Script ID
dc455488e6e6925c15ae70bc14c3a23d
Workflow session
10665ff1-f1b0-4c71-8078-e3705fd9423d
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 00000755035 14745633231 013131 0 ustar root root
Processes execution timeline
Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)
nextflow_stdout.log 0000644 0000000 0000000 00000002651 14745633232 013544 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` [trusting_yonath] - revision: dc455488e6
[- ] process > chemWalker -
[- ] process > mergeTSV -
[- ] process > zipGraphML -
[e3/3f3b00] process > chemWalker (1) [ 0%] 0 of 1
[- ] process > mergeTSV -
[- ] process > zipGraphML -
executor > local (1)
[e3/3f3b00] process > chemWalker (1) [ 0%] 0 of 1
[- ] process > mergeTSV -
[- ] process > zipGraphML -
executor > local (1)
[e3/3f3b00] process > chemWalker (1) [100%] 1 of 1 ✔
[- ] process > mergeTSV -
[- ] process > zipGraphML [ 0%] 0 of 1
executor > local (3)
[e3/3f3b00] process > chemWalker (1) [100%] 1 of 1 ✔
[f2/ce4b6c] process > mergeTSV [ 0%] 0 of 1
[85/dcc5ee] process > zipGraphML [ 0%] 0 of 1
executor > local (3)
[e3/3f3b00] process > chemWalker (1) [100%] 1 of 1 ✔
[f2/ce4b6c] process > mergeTSV [100%] 1 of 1 ✔
[85/dcc5ee] process > zipGraphML [ 0%] 0 of 1
executor > local (3)
[e3/3f3b00] process > chemWalker (1) [100%] 1 of 1 ✔
[f2/ce4b6c] process > mergeTSV [100%] 1 of 1 ✔
[85/dcc5ee] process > zipGraphML [100%] 1 of 1 ✔
executor > local (3)
[e3/3f3b00] process > chemWalker (1) [100%] 1 of 1 ✔
[f2/ce4b6c] process > mergeTSV [100%] 1 of 1 ✔
[85/dcc5ee] process > zipGraphML [100%] 1 of 1 ✔
nf_cmd.sh 0000644 0000000 0000000 00000001162 14745633165 011354 0 ustar root root nextflow run /app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/fed8010515cb4609ae1d393f2c5bec3c/job_parameters.yaml -w /data/nf_data/server/nf_work/fed8010515cb4609ae1d393f2c5bec3c -with-report /data/nf_data/server/nf_tasks/fed8010515cb4609ae1d393f2c5bec3c/job_report.html -with-timeline /data/nf_data/server/nf_tasks/fed8010515cb4609ae1d393f2c5bec3c/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/fed8010515cb4609ae1d393f2c5bec3c/job_dag.html -with-weblog http://localhost:4000/nf_weblog/fed8010515cb4609ae1d393f2c5bec3c -c /app/launchserver/nextflow.config nf_output/ 0000755 0000000 0000000 00000000000 14745633231 011607 5 ustar root root nf_output/8_output_file.tsv 0000644 0000000 0000000 00002371754 14745633230 015155 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"
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"0.9301100795562828","InChI=1S/C35H30FN9O2/c1-22-11-31(36)30(34(46)41-26-13-25(35(3,4)20-37)14-28(15-26)43-18-23(2)39-21-43)12-24(22)8-9-27-16-38-33-32(7-6-10-44(27)33)45(47)29-17-40-42(5)19-29/h6-7,10-19,21,45H,1-5H3,(H,41,46)","896.0;1629.0;1629.0;696.0;1831.0;1831.0;1324.0;753.0;1574.0;1674.0;1630.0;653.0;653.0;1161.0;1469.0;1369.0;1224.0;753.0;1729.0;1529.0;1529.0;753.0;1055.0;961.0;1470.0;1370.0;961.0;1061.0;1369.0;1729.0;1529.0;1529.0;653.0;713.0;696.0;753.0;653.0;896.0;448.0;1629.0;348.0;448.0;2650.0;1324.0;1224.0;1629.0;1529.0;1018.0;853.0;753.0;653.0;653.0;753.0;710.0;1772.0;1629.0;1629.0;1529.0;1342.0;1772.0;1018.0;853.0;1369.0;1469.0;1470.0;1370.0;348.0;1586.0;610.0;653.0;753.0;1573.0;1572.0;1325.0;710.0;1530.0;1529.0;853.0;1629.0;753.0;1426.0;1326.0;1527.0;1327.0;853.0;653.0;810.0;710.0;610.0;610.0;710.0;808.0;853.0;753.0;653.0;653.0;405.0;1585.0;1685.0;348.0;1569.0;653.0;305.0","2","106.0264:c1([C])[c]c([c][c][c]1)F;120.0813:[c]([c][c][c])C([C])([C])C#N;125.032:[c]([C])[c]c([c]C(=[N])[O])F;133.0477:[C]#Cc1[c][c]c([c]c1[C])F;134.0693:[c]([c])[c][N]c1[c]nn([C])[c]1;135.0743:[c]([c])[c][N]c1[c]nn([C])[c]1;136.056:c1([c]nn([C])[c]1)[N]([c][c])=O;146.0475:[c]1[c][c]n2[c][c]nc2c1N=O;157.0466:C(#Cc1[c][c]c([c]c1[C])F)[c][c];159.0585:C(#Cc1[c][c]c([c]c1[C])F)[c][c];169.0821:c1([c][c][c]c([c]1)-n[c])C([C])([C])C#N;171.0533:[c]1[c][c]n2c(C#[C])[c]nc2c1N=O;172.0531:[c]1[c][c]n2c(C#[C])[c]nc2c1N=O;173.0925:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)[N];185.0345:[c]1[c][c]n2[c][c]nc2c1[N]([c][c][n])=O;187.0542:[c]1[c][c]n2[c][c]nc2c1[N]([c][c][n])=O;187.1157:c1([C])[c]n([c]n1)-[c][c][c]C([C])([C])C#N;188.1024:c1([c]c([c][c][c]1)N=[C][O])C([C])([C])C#N;196.0723:c1([c]c([c][c][c]1)N=C([c])[O])C([C])([C])C#N;198.0873:c1([c]c([c][c][c]1)N=C([c])[O])C([C])([C])C#N;199.089:c1([c]c([c][c][c]1)N=C([c])[O])C([C])([C])C#N;208.0888:[c]1[c]n([c]n1)-c2[c]c([c][c][c]2)C([C])([C])C#N;211.0775:[c]1[c][c]n2[c][c]nc2c1[N]c3[c]nn([C])[c]3;213.1207:c1([C])[c]n([c]n1)-c2[c]c([c]c([c]2)[N])[C]([C])[C];222.0561:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c([c][n])[c])=O;223.075:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c([c][n])[c])=O;224.0952:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)[N])C([C])([C])C#N;225.1095:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)[N])C([C])([C])C#N;226.0946:[c]1[c][c]n2c(C#[C])[c]nc2c1[N]([c][c]n[C])=O;227.0558:c1([c]c([c][c][c]1)N=C([c][c]F)[O])C([C])([C])C#N;229.0744:c1([c]c([c][c][c]1)N=C([c][c]F)[O])C([C])([C])C#N;236.0763:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1N=O;237.0747:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c3[c]nn[c]3)=O;240.1323:c1([C])[c]n([c]n1)-c2[c]c([c]c([c]2)[N])C([C])([C])C#N;241.1098:c1([C])[c]n([c]n1)-c2[c]c([c]c([c]2)N=[C][O])[C]([C])[C];247.0631:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2[c]1;249.0753:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2[c]1;250.0731:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)N=[C][O])C([C])([C])C#N;251.0769:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;252.0665:C(#Cc1[c]c(c([c]c1[C])F)C(=[N])[O])c2[c]n[c]n2[c];253.0936:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;254.0974:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;259.06:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1[N](c([c])[c])=O;263.0658:[c]1[c][c]n2c(C#C[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;264.0772:[c]1[c][c]n2c(C#C[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;265.0758:C(#Cc1[c]c(c([c]c1[C])F)C(=[N])[O])c2[c]n[c]n2[c][c];266.0743:C(#Cc1[c]c(c([c]c1[C])F)C(=[N])[O])c2[c]n[c]n2[c][c];276.0739:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2[c]1;277.065:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1N=O;278.0786:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1N=O;279.07:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1N=O;280.0847:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1N=O;281.0833:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1N=O;290.082:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2[c]1;293.0721:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)N=C([c][c]F)[O])C([C])([C])C#N;301.0849:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1[N](c3[c]nn[c]3)=O;302.0826:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c])[O])[c]nc2[c]1;303.0786:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c])[O])[c]nc2[c]1;304.0919:c1([C])[c]c(c([c]c1[C])C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])F;306.0862:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)N=C(c([c])[c]F)[O])C([C])([C])C#N;307.0652:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2c1N=O;316.094:[C]#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O];318.0767:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]([c][c][n])=O;320.0946:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]([c][c][n])=O;330.0799:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N](c([c][n])[c])=O;332.0972:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N](c([c][n])[c])=O;360.1136:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N](c4[c]nn([C])[c]4)=O;421.1694:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[c][c][n];435.1443:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2[c]1;447.1537:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2[c]1;449.147:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2[c]1;450.1522:C(#Cc1[c]c(c([c][c]1)F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])c4[c]n[c]n4;452.1738:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)[C]([C])[C])[O])c4[c]n[c]n4[c];463.1662:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])c4[c]n[c]n4;467.1839:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1N=O;474.1678:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n([c])[c])C([C])([C])C#N)[O])[c]nc2[c]1;475.1608:[c]1[c][c]n2c(C#C[c][c]c([c]F)C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2[c]1;476.1487:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c][c][c]4)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;487.1484:[c]1[c][c]n2c(C#C[c][c]c(c([c])F)C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2[c]1;502.1732:[c]1[c][c]n2c(C#Cc3[c]c(c([c][c]3)F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2[c]1;503.1731:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c][n])=O;504.151:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c][n])=O;515.1628:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c([c][n])[c])=O;517.1788:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c([c][n])[c])=O;518.2057:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)[C]([C])[C])[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;520.1973:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)[C]([C])[C])[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;529.1732:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;530.1758:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;531.1733:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;532.1782:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;533.1954:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;540.1735:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[c]nc2c1[N](c6[c]nn([C])[c]6)=O;542.174:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2c1[N](c6[c]nn[c]6)=O;543.1774:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2c1[N](c6[c]nn[c]6)=O;544.1798:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2c1[N](c6[c]nn[c]6)=O;545.1729:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2c1[N](c6[c]nn[c]6)=O;548.2063:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;553.1832:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c])=O;554.183:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n[c])C([C])([C])C#N)[c]nc2c1[N](c5[c]nn([C])[c]5)=O;559.1797:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2c1[N](c6[c]nn([C])[c]6)=O;568.1748:[c]1[c][c]n2c(C#Cc3[c]c(c([c][c]3)F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c][n])=O;586.2351:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)[C]([C])[C])[O])[c]nc2c1[N](c6[c]nn[c]6)=O;612.2268:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2c1[N](c6[c]nn[c]6)=O","627.2506494200002","BT00009","C35H30FN9O2","106.0264:[C7H5F-2H]+;120.0813:[C8H8N+H]+H+;125.032:[C6H5FNO-H]+;133.0477:[C9H5F]+H+;134.0693:[C7H8N3]+;135.0743:[C7H8N3]+H+;136.056:[C6H7N3O-H]+;146.0475:[C7H5N3O-H]+;157.0466:[C11H6F]+;159.0585:[C11H6F+H]+H+;169.0821:[C11H10N2-H]+;171.0533:[C9H5N3O]+;172.0531:[C9H5N3O]+H+;173.0925:[C10H8N3+2H]+H+;185.0345:[C9H6N4O-H]+;187.0542:[C9H6N4O]+H+;187.1157:[C11H12N3]+H+;188.1024:[C11H10N2O+H]+H+;196.0723:[C12H10N2O-2H]+;198.0873:[C12H10N2O]+;199.089:[C12H10N2O]+H+;208.0888:[C13H11N3-H]+;211.0775:[C11H10N5-H]+;213.1207:[C13H14N3]+H+;222.0561:[C12H7N4O-H]+;223.075:[C12H7N4O]+;224.0952:[C13H11N4]+H+;225.1095:[C13H11N4+H]+H+;226.0946:[C12H9N4O]+H+;227.0558:[C13H10FN2O-2H]+;229.0744:[C13H10FN2O]+;236.0763:[C14H10N3O]+;237.0747:[C12H7N5O]+;240.1323:[C14H14N4+H]+H+;241.1098:[C14H15N3O]+;247.0631:[C16H9FN2-H]+;249.0753:[C16H9FN2]+H+;250.0731:[C14H12N4O-2H]+;251.0769:[C13H10N5O-H]+;252.0665:[C14H8FN3O-H]+;253.0936:[C13H10N5O]+H+;254.0974:[C13H10N5O+H]+H+;259.06:[C16H11N3O-2H]+;263.0658:[C14H10N5O-H]+;264.0772:[C14H10N5O]+;265.0758:[C15H9FN3O-H]+;266.0743:[C15H9FN3O]+;276.0739:[C17H10FN2O-H]+;277.065:[C16H10FN3O-2H]+;278.0786:[C16H10F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"0.9037230467413312","InChI=1S/C35H30FN9O2/c1-22-11-31(36)30(34(46)41-26-13-25(35(3,4)20-37)14-28(15-26)43-18-23(2)39-21-43)12-24(22)8-9-27-16-38-33-32(7-6-10-44(27)33)45(47)29-17-40-42(5)19-29/h6-7,10-19,21,45H,1-5H3,(H,41,46)","1324.0;1224.0;1931.0;1629.0;1142.0;1242.0;1529.0;1629.0;1831.0;810.0;1572.0;961.0;2033.0;1933.0;1469.0;1224.0;1730.0;696.0;1469.0;853.0;1155.0;853.0;961.0;853.0;1470.0;961.0;1061.0;1544.0;1470.0;653.0;653.0;753.0;448.0;1729.0;1529.0;1324.0;1224.0;1224.0;1529.0;1729.0;1629.0;1324.0;1224.0;1224.0;1629.0;1529.0;1324.0;610.0;653.0;1629.0;1529.0;1324.0;1224.0;1118.0;696.0;1324.0;955.0;955.0;1529.0;405.0;1529.0;1584.0;1529.0;1529.0;1729.0;305.0;865.0;765.0;665.0;665.0;710.0;808.0;708.0;708.0;808.0;1585.0;1224.0;1481.0;1572.0;765.0;653.0","2","105.0437:c1([C])[c]n([c]n1)-[c][c];106.0541:c1([C])[c]n([c]n1)-[c][c];120.0512:c1([c]nn([C])[c]1)[N][c][c];121.0246:c1([c]nn[c]1)[N]([c][c])=O;129.0562:[c]1[c][c]n2c([C])[c]nc2[c]1;130.0508:[c]1[c][c]n2c([C])[c]nc2[c]1;132.092:c([c])([c][c][c])C([C])([C])C#N;133.0656:c1([C])[c]n([c]n1)-[c][c][c][c];134.068:[c]([c])[c][N]c1[c]nn([C])[c]1;141.0682:c1([c][c][c][c][c]1)C([C])([C])C#N;162.084:[c]([c]c([c])N=[C][O])C([C])([C])C#N;170.0654:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)[N];171.0623:[c]1[c][c]n[c]c1[N]c2[c]nn([C])[c]2;175.1042:[c]1[c][c]n[c]c1[N]c2[c]nn([C])[c]2;185.0542:[c]1[c][c]n2[c][c]nc2c1[N]([c][c][n])=O;186.1011:c1([C])[c]n([c]n1)-[c][c][c]C([C])([C])C#N;195.067:c1([c][c][c]c([c]1)-n([c])[c][n])C([C])([C])C#N;200.0842:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)N=[C][O];203.0984:[c]1[c][c]n2[c][c]nc2c1[N]([c][c]n[C])=O;207.0675:[c]1[c]n([c]n1)-c2[c]c([c][c][c]2)C([C])([C])C#N;210.0796:[c]1[c][c]n2[c][c]nc2c1[N]c3[c]nn([C])[c]3;212.1048:[c]1[c]n([c]n1)-c2[c]c([c][c][c]2)C([C])([C])C#N;213.13:c1([C])[c]n([c]n1)-c2[c]c([c]c([c]2)[N])[C]([C])[C];216.0937:[c]1[c][c]n2[c][c]nc2c1[N](c3[c]nn[c]3)=O;222.0656:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c([c][n])[c])=O;224.1026:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)[N])C([C])([C])C#N;225.1037:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)[N])C([C])([C])C#N;226.1064:[c]1[c][c]n2c([C])[c]nc2c1[N]c3[c]nn([C])[c]3;237.0833:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c([c])[c]n[C])=O;248.0709:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2[c]1;249.0789:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2[c]1;250.0831:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2[c]1;251.0921:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;260.063:[c]1[c][c]n2c(C#C[c][c])[c]nc2c1[N](c3[c]nn[c]3)=O;262.0812:[c]1[c][c]n2c(C#C[c][c])[c]nc2c1[N](c3[c]nn[c]3)=O;263.0831:[c]1[c][c]n2c(C#C[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;264.0948:[c]1[c][c]n2c(C#C[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;265.0891:[c]1[c][c]n2c(C#C[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;267.0739:C(#Cc1[c]c(c([c]c1[C])F)C(=[N])[O])c2[c]n[c]n2[c][c];274.0716:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2c1[N](c3[c]nn[c]3)=O;275.079:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2c1[N](c3[c]nn[c]3)=O;276.0929:[c]1[c][c]n2c(C#C[c][c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;277.1041:[c]1[c][c]n2c(C#C[c][c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;279.1127:c1([C])[c]n([c]n1)-c2[c]c([c]c([c]2)N=C([c])[O])C([C])([C])C#N;288.0896:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1[N](c3[c]nn[c]3)=O;289.0902:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1[N](c3[c]nn[c]3)=O;290.1154:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;292.0916:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2[c]1;294.1048:c1([C])[c]c(c([c][c]1)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])F;301.0895:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1[N](c3[c]nn[c]3)=O;302.0926:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1[N](c3[c]nn[c]3)=O;303.1016:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;304.1081:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;311.106:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2c1N=O;331.1088:[C]#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O];337.119:[c]1[c][c]n2c(C#C[c]c([C])[c][c]F)[c]nc2c1[N](c3[c]nn([C])[c]3)=O;344.1221:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;345.1266:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;401.1199:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c])[O])[c]nc2c1[N](c4[c]nn[c]4)=O;405.1347:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;409.148:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])c3[c]n[c]n3[c][c];460.1615:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)c4[c]n[c]n4[c];467.1537:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c][c][c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;488.1623:[c]1[c][c]n2c(C#C[c][c]c(c([c])F)C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2[c]1;513.1804:[c]1[c][c]n2c(C#Cc([c][c]C(=Nc3[c]c([c][c][c]3)C([C])([C])C#N)[O])c([C])[c])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;515.1867:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2[c]1;526.1752:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[c]nc2c1[N](c5[c]nn([C])[c]5)=O;527.1857:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[c]nc2c1[N](c5[c]nn([C])[c]5)=O;528.1936:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[c]nc2c1[N](c5[c]nn([C])[c]5)=O;529.2015:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[c]nc2c1[N](c5[c]nn([C])[c]5)=O;530.1878:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;540.1877:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[c]nc2c1[N](c6[c]nn([C])[c]6)=O;541.1793:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[c]nc2c1[N](c6[c]nn([C])[c]6)=O;542.1812:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[c]nc2c1[N](c6[c]nn([C])[c]6)=O;543.1927:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[c]nc2c1[N](c6[c]nn([C])[c]6)=O;554.1953:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c])=O;556.2029:[c]1[c][c]n2c(C#C[c][c][c]C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;569.2289:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c][n])=O;570.238:[c]1[c][c]n2c(C#Cc([c][c]C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)[C]([C])[C])[O])c([C])[c])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;596.2233:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N](c6[c]nn[c]6)=O;597.2236:[c]1[c][c]n2c(C#Cc3[c]c(c([c][c]3)F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2c1[N](c6[c]nn[c]6)=O","627.2506494200002","BT00009","C35H30FN9O2","105.0437:[C6H6N2-H]+;106.0541:[C6H6N2]+;120.0512:[C6H7N3-H]+;121.0246:[C5H4N3O-H]+;129.0562:[C8H4N2]+H+;130.0508:[C8H4N2+H]+H+;132.092:[C9H9N]+H+;133.0656:[C8H7N2+H]+H+;134.068:[C7H8N3]+;141.0682:[C10H9N-2H]+;162.084:[C9H9N2O]+H+;170.0654:[C10H8N3]+;171.0623:[C9H9N4-2H]+;175.1042:[C9H9N4+H]+H+;185.0542:[C9H6N4O-H]+;186.1011:[C11H12N3]+;195.067:[C12H11N3-2H]+;200.0842:[C11H9N3O]+H+;203.0984:[C10H9N4O+H]+H+;207.0675:[C13H11N3-2H]+;210.0796:[C11H10N5-2H]+;212.1048:[C13H11N3+2H]+H+;213.13:[C13H14N3]+H+;216.0937:[C10H7N5O+2H]+H+;222.0656:[C12H7N4O-H]+;224.1026:[C13H11N4]+H+;225.1037:[C13H11N4+H]+H+;226.1064:[C12H10N5+H]+H+;237.0833:[C13H10N4O-H]+;248.0709:[C16H9FN2]+;249.0789:[C16H9FN2]+H+;250.0831:[C16H9FN2+H]+H+;251.0921:[C13H10N5O-H]+;260.063:[C14H8N5O-2H]+;262.0812:[C14H8N5O]+;263.0831:[C14H10N5O-H]+;264.0948:[C14H10N5O]+;265.0891:[C14H10N5O]+H+;267.0739:[C15H9FN3O]+H+;274.0716:[C15H10N5O-2H]+;275.079:[C15H10N5O-H]+;276.0929:[C15H11N5O-H]+;277.1041:[C15H11N5O]+;279.1127:[C16H15N4O]+;288.0896:[C16H11N5O-H]+;289.0902:[C16H11N5O]+;290.1154:[C16H13N5O-H]+;292.0916:[C17H10FN3O]+H+;294.1048:[C18H15FN2O]+;301.0895:[C17H12N5O-H]+;302.0926:[C17H12N5O]+;303.1016:[C17H14N5O-H]+;304.1081:[C17H14N5O]+;311.106:[C17H11FN3O2+2H]+H+;331.1088:[C20H14FN3O]+;337.119:[C18H14FN5O+H]+H+;344.1221:[C20H15FN5]+;345.1266:[C20H15FN5]+H+;401.1199:[C21H13FN6O2]+H+;405.1347:[C21H16FN6O2+H]+H+;409.148:[C25H18FN4O]+;460.1615:[C28H20FN6]+H+;467.1537:[C26H19FN6O2]+H+;488.1623:[C29H21FN6O]+;513.1804:[C30H25N7O2-2H]+;515.1867:[C31H24FN6O]+;526.1752:[C31H23FN7O-2H]+;527.1857:[C31H23FN7O-H]+;528.1936:[C31H23FN7O]+;529.2015:[C31H23FN7O]+H+;530.1878:[C30H22FN7O2-H]+;540.1877:[C31H22FN8O-H]+;541.1793:[C31H22FN8O]+;542.1812:[C31H22FN8O]+H+;543.1927:[C31H22FN8O+H]+H+;554.1953:[C33H24FN7O]+H+;556.2029:[C31H26N9O2]+;569.2289:[C33H24FN8O+H]+H+;570.238:[C33H30N8O2]+;596.2233:[C34H25FN9O+H]+H+;597.2236:[C33H24FN9O2]+","UHFFFAOYSA","WSLWKTPHVSZBEW","1711.874915233653","105.0437_118.9;106.0541_123.7;120.0512_118.9;121.0246_123.7;129.0562_138.0;130.0508_118.9;132.092_118.9;133.0656_123.7;134.068_204.6;141.0682_123.7;162.084_123.7;170.0654_118.9;171.0623_237.9;175.1042_99.9;185.0542_176.0;186.1011_128.4;195.067_118.9;200.0842_161.7;203.0984_138.0;207.0675_161.7;210.0796_142.7;212.1048_109.4;213.13_99.9;216.0937_123.7;222.0656_123.7;224.1026_190.3;225.1037_195.0;226.1064_152.2;237.0833_142.7;248.0709_190.3;249.0789_761.1;250.0831_461.4;251.0921_171.3;260.063_109.4;262.0812_309.2;263.0831_390.1;264.0948_999.0;265.0891_142.7;267.0739_104.7;274.0716_418.6;275.079_356.8;276.0929_233.1;277.1041_275.9;279.1127_118.9;288.0896_218.8;289.0902_223.6;290.1154_95.1;292.0916_252.1;294.1048_99.9;301.0895_118.9;302.0926_475.7;303.1016_385.3;304.1081_404.4;311.106_133.2;331.1088_375.8;337.119_123.7;344.1221_570.9;345.1266_261.6;401.1199_109.4;405.1347_104.7;409.148_133.2;460.1615_171.3;467.1537_123.7;488.1623_185.5;513.1804_152.2;515.1867_199.8;526.1752_523.3;527.1857_247.4;528.1936_713.6;529.2015_118.9;530.1878_123.7;540.1877_195.0;541.1793_99.9;542.1812_176.0;543.1927_114.2;554.1953_114.2;556.2029_133.2;569.2289_138.0;570.238_195.0;596.2233_523.3;597.2236_275.9","81","84","1291","1291_BT00009","0.03802053356777228"
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c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn[c]4;330.1216:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn[c]4;331.1159:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn[c]4;332.1218:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn[c]4;333.1123:[C]#Cc1[c]c(c([c]c1[C])F)C(N(c2[c]c([c][c][c]2)C([C])([C])C#N)[O])=O;334.1128:[C]#Cc1[c]c(c([c]c1[C])F)C(N(c2[c]c([c][c][c]2)C([C])([C])C#N)[O])=O;335.1062:[C]#Cc1[c]c(c([c]c1[C])F)C(N(c2[c]c([c][c][c]2)C([C])([C])C#N)[O])=O;336.1124:[C]#Cc1[c]c(c([c]c1[C])F)C(N(c2[c]c([c][c][c]2)C([C])([C])C#N)[O])=O;337.1032:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)N(C(c([c])c([c])F)=O)[O])C([C])([C])C#N;338.1052:c1([C])[c]n([c]n1)-c2[c]c([c]c([c]2)N(C([c]c([c])F)=O)[O])C([C])([C])C#N;339.1054:[c]1[c][c]n2c(C#Cc([c][c][C]=O)c([C])[c])[c]nc2c1[N]c3[c]nn([C])[c]3;340.104:[c]1[c][c]n2c(C#Cc([c][c][C]=O)c([C])[c])[c]nc2c1[N]c3[c]nn([C])[c]3;342.1123:[C]#C[c][c][c]C(N(c1[c]c([c]c([c]1)-n2[c]c([C])n[c]2)C([C])([C])C#N)[O])=O;343.1181:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;344.1284:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;345.1296:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;346.1315:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;347.1293:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=O)[c]nc2c1[N][c][c]n[C];348.11:[C]#Cc1[c]c(c([c]c1[C])F)C(N(c2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O])=O;349.1106:[C]#Cc1[c]c(c([c]c1[C])F)C(N(c2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O])=O;350.1131:[C]#Cc1[c]c(c([c]c1[C])F)C(N(c2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O])=O;351.1158:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])[C]=O)[c]nc2c1[N]c4[c]nn([C])[c]4;352.1142:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])[C]=O)[c]nc2c1[N]c4[c]nn([C])[c]4;353.1125:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])[C]=O)[c]nc2c1[N]c4[c]nn([C])[c]4;354.1192:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])[C]=O)[c]nc2c1[N]c4[c]nn([C])[c]4;355.1219:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C])[c]nc2c1[N]c4[c]nn([C])[c]4;356.1301:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C])[c]nc2c1[N]c4[c]nn([C])[c]4;357.1352:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C])[c]nc2c1[N]c4[c]nn([C])[c]4;358.1407:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C])[c]nc2c1[N]c4[c]nn([C])[c]4;359.1295:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=O)[c]nc2c1[N]c4[c]nn[c]4;360.1169:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=O)[c]nc2c1[N]c4[c]nn[c]4;361.1214:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N(c([c])[c])[O])=O)[c]nc2c1[N];362.1126:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N][c][c][n];363.1125:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N][c][c][n];364.1209:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N][c][c][n];365.1194:C(#Cc1[c]c(c([c]c1[C])F)C([N][O])=O)c2[c]nc([c][N]c3[c]nn([C])[c]3)n2;366.1309:C(#Cc1[c]c(c([c]c1[C])F)C([N][O])=O)c2[c]nc([c][N]c3[c]nn([C])[c]3)n2;367.1236:C(#Cc1[c]c(c([c]c1[C])F)C([N][O])=O)c2[c]nc([c][N]c3[c]nn([C])[c]3)n2;368.1263:C(#C[c][c][c]C(N(c1[c]c([c]c([c]1)-n2[c]c([C])n[c]2)C([C])([C])C#N)[O])=O)[c][c];369.13:[C]#Cc([c][c]C(N(c1[c]c([c]c([c]1)-n2[c]c([C])n[c]2)C([C])([C])C#N)[O])=O)[c][C];370.1137:[c]1[c][c]n2c(C#Cc([c][c]C([N][O])=O)c([C])[c])[c]nc2c1[N]c3[c]nn([C])[c]3;371.1252:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=O)[c]nc2c1[N]c4[c]nn([C])[c]4;372.1233:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=O)[c]nc2c1[N]c4[c]nn([C])[c]4;373.127:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=O)[c]nc2c1[N]c4[c]nn([C])[c]4;374.1243:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=O)[c]nc2c1[N]c4[c]nn([C])[c]4;375.1234:[c]1[c]c(c([c][c]1)C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)F;376.1119:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N][c][c]n[C];377.1263:[c]1[c]c(c([c][c]1)C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)F;378.1257:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N][c][c]n[C];379.1293:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N][c][c]n[C];380.1313:C(#Cc1[c]c(c([c]c1[C])F)C([N][O])=O)c2[c]nc([c][N]c3[c]nn([C])[c]3)n2[c];381.131:C(#C[c][c][c]C(N(c1[c]c([c]c([c]1)-n2[c]c([C])n[c]2)C([C])([C])C#N)[O])=O)[c][c][n];382.1254:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])C([N][O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;383.1402:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])C([N][O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;384.1287:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;385.1325:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;386.1447:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;387.1292:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;388.1233:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N]c4[c]nn[c]4;389.1209:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N]c4[c]nn[c]4;390.1374:c1([C])[c]c(c([c][c]1)C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)F;391.1316:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N]c4[c]nn[c]4;392.1406:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N]c([c])[c]n[C];394.1447:[C]#Cc1[c]c([c][c]c1[C])C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O;395.1328:[C]#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O;396.1383:[C]#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O;397.1438:[C]#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O;398.1422:[C]#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O;399.142:[C]#Cc1[c]c(c([c][c]1)F)C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O;400.1317:[C]#Cc1[c]c(c([c][c]1)F)C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O;401.1241:[C]#Cc1[c]c(c([c][c]1)F)C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O;402.1251:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;403.1323:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;404.1317:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;406.1396:C(#Cc1[c]c([c][c]c1[C])C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)[c];407.1323:C(#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O)[c];408.1349:C(#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O)[c];409.1331:C(#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O)[c];410.1422:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][c][c])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;411.1389:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][c][c])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;412.1567:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][c][c])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;413.1478:C(#Cc1[c]c(c([c]c1[C])F)C(N(c2[c]c([c][c][c]2)C([C])([C])C#N)[O])=O)c3[c]n[c]n3[c];414.1178:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N([c])[O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;415.1366:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N([c])[O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;416.1338:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N([c])[O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;417.1368:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N([c])[O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;418.1458:C(#Cc1[c]c(c([c]c1[C])F)C(N([c][c])[O])=O)c2[c]nc(c([c])[N]c3[c]nn([C])[c]3)n2[c];419.1454:C(#Cc1[c]c([c][c]c1[C])C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)[c][c];420.1441:C(#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O)[c][c];421.1479:C(#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O)[c][c];422.1414:C(#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O)[c][c];423.1529:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N]c([c])[c])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;424.1532:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N]c([c])[c])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;425.1448:C(#Cc1[c]c(c([c]c1[C])F)C(N(c2[c]c([c][c][c]2)C([C])([C])C#N)[O])=O)c3[c]n[c]n3[c][c];426.1535:C(#Cc1[c]c(c([c]c1[C])F)C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)[c];427.1385:C(#Cc1[c]c(c([c]c1[C])F)C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)[c];428.1376:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N([c][c])[O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;429.1381:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N([c][c])[O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;430.1414:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N([c][c])[O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;431.1503:C(#Cc1[c]c(c([c]c1[C])F)C(N(c([c])[c])[O])=O)c2[c]nc(c([c])[N]c3[c]nn([C])[c]3)n2[c];433.1457:C(#Cc1[c]c([c][c]c1[C])C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)[c][c][n];434.1423:C(#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O)[c][c][n];435.1535:C(#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O)[c][c][n];436.1459:C(#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O)[c][c][n];437.1532:C(#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O)[c][c][n];438.1471:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N([c][c]c([c])-n4[c]c([C])n[c]4)[O])=O)[c]nc2[c]1;439.1624:C(#Cc1[c]c(c([c]c1[C])F)C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)[c][c];440.1539:C(#Cc1[c]c(c([c]c1[C])F)C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)[c][c];441.1396:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N(c([c])[c])[O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;442.14:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N(c([c])[c])[O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;446.1523:[c][c][c]n1c(C#C[c][c][c]C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)[c]n[c]1;447.148:[c][c][c]n1c(C#C[c][c][c]C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)[c]n[c]1;448.1523:[c][c][c]n1c(C#C[c][c][c]C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)[c]n[c]1;449.1463:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N(c4[c]c([c][c][c]4)C([C])([C])C#N)[O])=O)[c]nc2[c]1;450.1602:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N(c4[c]c([c][c][c]4)C([C])([C])C#N)[O])=O)[c]nc2[c]1;451.1631:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N(c4[c]c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c([c]c1[C])F)[c][c];159.0695:C(#Cc1[c][c]c([c]c1[C])F)[c][c];160.0514:[c]1[c][c]n2c([C])[c]nc2c1N=O;161.0592:[c]1[c][c]n2c([C])[c]nc2c1N=O;162.0727:[c]([c][c])[c][N](c1[c]nn([C])[c]1)=O;163.0692:[c]([c][c])[c][N](c1[c]nn([C])[c]1)=O;166.0589:c1([C])[c]c(c([c]c1[C])C(=[N])[O])F;167.0621:[c]1[c][c]n2c(C#C[c][c])[c]nc2[c]1;168.0638:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)[N];169.0623:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)[N];170.0652:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)[N];171.0679:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)[N];172.0697:c([c]c([c])N=[C][O])([c])C([C])([C])C#N;173.0401:[C]#Cc1[c]c(c([c]c1[C])F)C(=[N])[O];173.076:c([c]c([c])N=[C][O])([c])C([C])([C])C#N;174.0781:[c]1[c][c]n2c(C#[C])[c]nc2c1N=O;175.0606:[c]1[c][c]n[c]c1[N](c2[c]nn[c]2)=O;176.0556:[C]#Cc1[c]c(c([c]c1[C])F)C(=[N])[O];178.0682:[C]#Cc1[c]c(c([c]c1[C])F)C(=[N])[O];179.0597:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2[c]1;180.062:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2[c]1;181.0679:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2[c]1;182.0695:c1([c][c][c]c([c]1)-n[c][n])C([C])([C])C#N;183.0723:c1([c][c][c]c([c]1)-n[c][n])C([C])([C])C#N;184.0769:c1([c][c][c]c([c]1)-n[c][n])C([C])([C])C#N;185.0655:c1([c]c([c][c][c]1)N=[C][O])C([C])([C])C#N;186.0672:c1([c]c([c][c][c]1)N=[C][O])C([C])([C])C#N;187.07:[c]1[c][c]n2[c][c]nc2c1[N]([c][c][n])=O;188.0697:[c]1[c][c]n[c]c1[N](c2[c]nn([C])[c]2)=O;189.053:[c]1[c][c]nc(c1[N](c2[c]nn[c]2)=O)[n];190.0652:c1([C])[c]c(c([c][c]1)C(=Nc([c])[c])[O])F;192.0625:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2[c]1;193.0694:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2[c]1;195.0748:c1([c][c][c]c([c]1)-n([c])[c][n])C([C])([C])C#N;196.0765:c1([c][c][c]c([c]1)-n([c])[c][n])C([C])([C])C#N;197.0798:c1([c]c([c][c][c]1)N=C([c])[O])C([C])([C])C#N;198.0772:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)N=[C][O];199.075:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)N=[C][O];200.0924:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)N=[C][O];201.1005:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)N=[C][O];202.0603:[c]1[c][c]nc(c1[N](c2[c]nn([C])[c]2)=O)[n];202.1046:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)N=[C][O];203.0578:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2[c]1;204.0573:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2[c]1;206.073:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2[c]1;207.0752:[c]1[c]n([c]n1)-c2[c]c([c][c][c]2)C([C])([C])C#N;209.0747:c1([c]c([c][c][c]1)N=C([c][c])[O])C([C])([C])C#N;210.0838:[c]1[c][c]n2[c][c]nc2c1[N]c3[c]nn([C])[c]3;211.0887:[c]1[c][c]n2[c][c]nc2c1[N]c3[c]nn([C])[c]3;212.0902:[c]1[c][c]n2[c][c]nc2c1[N]c3[c]nn([C])[c]3;213.0954:[c]1[c][c]n2[c][c]nc2c1[N]c3[c]nn([C])[c]3;214.0803:[c]1[c][c]n2[c][c]nc2c1[N](c3[c]nn[c]3)=O;215.0521:C(#Cc1[c]c(c([c]c1[C])F)C(=[N])[O])[c][c][n];215.1:[c]1[c][c]n2[c][c]nc2c1[N](c([c])[c]n[C])=O;216.0707:C(#Cc1[c]c(c([c]c1[C])F)C(=[N])[O])[c][c][n];217.0766:C(#Cc1[c]c(c([c]c1[C])F)C(=[N])[O])[c][c][n];218.0936:[c]1[c][c]nc(c1[N](c2[c]nn([C])[c]2)=O)n[c];219.0699:c1([C])[c]n([c]n1)-[c][c]c([c])N=C([c][c]F)[O];221.0782:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)[N])C([C])([C])C#N;222.0738:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1N=O;223.0864:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)[N])C([C])([C])C#N;224.0956:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)[N])C([C])([C])C#N;225.1012:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)[N])C([C])([C])C#N;226.1022:[c]1[c][c]n2c([C])[c]nc2c1[N]c3[c]nn([C])[c]3;227.0718:[c]1[c][c]n2[c][c]nc2c1[N](c3[c]nn([C])[c]3)=O;228.0908:[c]1[c][c]n2[c][c]nc2c1[N](c3[c]nn([C])[c]3)=O;229.0778:c1([c]c([c][c][c]1)N=C([c][c]F)[O])C([C])([C])C#N;230.077:c1([c]c([c][c][c]1)N=C([c][c]F)[O])C([C])([C])C#N;231.0805:c1([c]c([c][c][c]1)N=C([c][c]F)[O])C([C])([C])C#N;232.0809:c1([C])[c]n([c]n1)-[c][c][c]N=C(c([c])c([c])F)[O];234.0599:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1N=O;235.0703:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1N=O;236.0777:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1N=O;237.0817:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c([c])[c]n[C])=O;238.0879:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c([c])[c]n[C])=O;239.0992:c1([C])[c]n([c]n1)-c2[c]c([c]c([c]2)N=[C][O])[C]([C])[C];240.1209:c1([C])[c]n([c]n1)-c2[c]c([c]c([c]2)N=[C][O])[C]([C])[C];241.0819:[c]1[c][c]n2c([C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;242.0739:c1([c]c([c][c][c]1)N=C([c]c([c])F)[O])C([C])([C])C#N;243.0847:c1([c]c([c][c][c]1)N=C([c]c([c])F)[O])C([C])([C])C#N;244.0864:c1([c]c([c][c][c]1)N=C([c]c([c])F)[O])C([C])([C])C#N;246.071:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2[c]1;247.0674:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2[c]1;248.0734:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2[c]1;249.0815:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2[c]1;250.0861:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2[c]1;251.0937:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;252.0915:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;253.0964:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;254.0701:C(#Cc1[c]c(c([c]c1[C])F)C(=[N])[O])c2[c]n[c]n2[c];255.0771:[c]1[c][c]n2c(C#C[c]c([C])[c][c]F)[c]nc2c1N=O;256.0824:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)N=C([c]c([c])F)[O];257.0879:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)N=C([c]c([c])F)[O];259.072:[c]1[c][c]n2c(C#C[c][c])[c]nc2c1[N]c3[c]nn([C])[c]3;260.0737:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2c1[N](c([c][n])[c])=O;261.0799:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2c1[N](c([c][n])[c])=O;262.0828:[c]1[c][c]n2c(C#C[c][c])[c]nc2c1[N](c3[c]nn[c]3)=O;263.0893:[c]1[c][c]n2c(C#C[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;264.0923:[c]1[c][c]n2c(C#C[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;265.0994:[c]1[c][c]n2c(C#C[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;266.0889:[c]1[c][c]n2c(C#C[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;267.0993:[c]([C])[c]c([c]C(=Nc1[c]c([c][c][c]1)C([C])([C])C#N)[O])F;268.0884:[c]1[c][c]n2c(C#Cc([c])c([C])[c][c]F)[c]nc2c1N=O;269.0923:c1([C])[c]c(c([c][c]1)C(=N[c][c][c]-n2[c]c([C])n[c]2)[O])F;270.1034:[c]([C])[c]c([c]C(=Nc1[c]c([c][c][c]1)C([C])([C])C#N)[O])F;272.0696:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1[N](c([c])[c])=O;273.0726:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1[N](c([c][n])[c])=O;274.0778:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2c1[N](c3[c]nn[c]3)=O;275.0852:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2c1[N](c3[c]nn[c]3)=O;276.0933:[c]1[c][c]n2c(C#C[c][c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;277.0955:[c]1[c][c]n2c(C#C[c][c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;278.1006:[c]1[c][c]n2c(C#C[c][c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;279.0861:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1N=O;280.0933:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1N=O;281.0894:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1N=O;282.0973:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1N=O;283.0957:c1([c]c([c]c([c]1)-n[c][n])N=C([c]c([c])F)[O])C([C])([C])C#N;286.0796:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1[N](c([c][n])[c])=O;287.0851:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1[N](c3[c]nn[c]3)=O;288.093:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1[N](c3[c]nn[c]3)=O;289.0978:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1[N](c3[c]nn[c]3)=O;290.1005:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;291.099:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;292.0919:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2[c]1;293.0918:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2[c]1;294.0949:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2[c]1;295.0992:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)N=C([c][c]F)[O])C([C])([C])C#N;296.0973:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)N=C([c][c]F)[O])C([C])([C])C#N;297.0982:C(#C[c]c([C])[c][c]F)c1[c]nc([c][N](c2[c]nn([C])[c]2)=O)n1;300.0913:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1[N](c3[c]nn[c]3)=O;301.0922:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1[N](c3[c]nn[c]3)=O;302.0974:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1[N](c3[c]nn[c]3)=O;303.102:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;304.1029:c1([C])[c]c(c([c]c1[C])C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])F;305.0997:c1([C])[c]c(c([c][c]1)C(=Nc2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O])F;306.095:c1([C])[c]c(c([c][c]1)C(=Nc2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O])F;307.1064:c1([C])[c]c(c([c][c]1)C(=Nc2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O])F;308.1034:c1([C])[c]c(c([c][c]1)C(=Nc2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O])F;309.1104:c1([C])[c]n([c]n1)-c2[c]c([c]c([c]2)N=C([c][c]F)[O])C([C])([C])C#N;310.0921:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2c1N=O;311.0905:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2c1N=O;314.0942:[c]1[c][c]n2c(C#Cc([c][c])[c][C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;315.1041:[c]1[c][c]n2c(C#Cc([c][c])[c][C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;316.1061:[C]#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O];317.1172:[C]#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O];318.1176:[C]#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O];319.1176:[C]#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O];320.1152:c1([C])[c]c(c([c]c1[C])C(=Nc2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O])F;321.1073:[c]1[c][c]n2c(C#C[c]c([C])[c][c]F)[c]nc2c1[N](c3[c]nn[c]3)=O;322.1092:c1([C])[c]n([c]n1)-c2[c]c([c]c([c]2)N=C([c]c([c])F)[O])C([C])([C])C#N;323.0949:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1N=O;324.0995:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1N=O;325.0995:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1N=O;327.1041:[c]1[c][c]n2c(C#Cc([c][c])c([C])[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;328.1088:[c]1[c][c]n2c(C#Cc([c][c])c([C])[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;329.1154:[c]1[c][c]n2c(C#Cc([c][c])c([C])[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;330.1216:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])[c];331.1159:[C]#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O];332.1218:[C]#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O];333.1123:[C]#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O];334.1128:[c]1[c][c]n2c(C#C[c]c([C])[c][c]F)[c]nc2c1[N](c3[c]nn([C])[c]3)=O;335.1062:[c]1[c][c]n2c(C#C[c]c([C])[c][c]F)[c]nc2c1[N](c3[c]nn([C])[c]3)=O;336.1124:[c]1[c][c]n2c(C#C[c]c([C])[c][c]F)[c]nc2c1[N](c3[c]nn([C])[c]3)=O;337.1032:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c])[O])[c]nc2c1N=O;339.1054:[c]1[c][c]n2c(C#Cc3[c][c][c][c]c3[C])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;340.104:[c]1[c][c]n2c(C#Cc3[c][c][c][c]c3[C])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;341.1079:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])[c][c];342.1123:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;343.1181:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;344.1284:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;345.1296:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;346.1315:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;347.1293:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N](c4[c]nn[c]4)=O;348.11:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N](c4[c]nn[c]4)=O;349.1106:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c])[O])[c]nc2c1N=O;350.1131:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c])[O])[c]nc2c1N=O;351.1158:C(#Cc1[c]c(c([c]c1[C])F)[C][O])c2[c]nc([c][N](c3[c]nn([C])[c]3)=O)n2;352.1142:C(#Cc1[c]c(c([c]c1[C])F)[C][O])c2[c]nc([c][N](c3[c]nn([C])[c]3)=O)n2;353.1125:C(#Cc1[c]c(c([c]c1[C])F)[C][O])c2[c]nc([c][N](c3[c]nn([C])[c]3)=O)n2;354.1192:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O])[c][c];355.1219:c1([C])[c]c(c([c][c]1)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)F;356.1301:c1([C])[c]c(c([c][c]1)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)F;357.1352:c1([C])[c]c(c([c][c]1)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)F;358.1407:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])[c][c][n];359.1295:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N](c4[c]nn([C])[c]4)=O;360.1169:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N](c4[c]nn([C])[c]4)=O;361.1214:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N](c4[c]nn([C])[c]4)=O;362.1126:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N]([c][c][n])=O;363.1125:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N]([c][c][n])=O;364.1209:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N]([c][c][n])=O;365.1194:C(#Cc1[c]c(c([c]c1[C])F)C(=[N])[O])c2[c]nc([c][N](c3[c]nn([C])[c]3)=O)n2;366.1309:c1([C])[c][c]c([c]c1[C])C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O];367.1236:c1([C])[c]c(c([c]c1[C])[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)F;368.1263:c1([C])[c]c(c([c]c1[C])[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)F;369.13:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])[C][O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;370.1137:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;371.1252:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;372.1233:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;373.127:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;374.1243:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2c1[N]c4[c]nn([C])[c]4;375.1234:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2c1[N](c4[c]nn[c]4)=O;376.1119:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2c1[N](c4[c]nn[c]4)=O;377.1263:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2c1[N](c4[c]nn[c]4)=O;378.1257:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N]([c][c]n[C])=O;379.1293:[C]#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N;380.1313:[C]#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N;381.131:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])c3[c]n[c]n3;382.1254:[C]#Cc1[c]c(c([c][c]1)F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O];383.1402:[C]#Cc1[c]c(c([c][c]1)F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O];384.1287:[C]#Cc1[c]c(c([c][c]1)F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O];385.1325:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=[N])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;386.1447:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=[N])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;387.1292:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=[N])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;388.1233:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N](c4[c]nn[c]4)=O;389.1209:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N](c4[c]nn[c]4)=O;390.1374:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;391.1316:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;392.1406:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N](c([c])[c]n[C])=O;393.1283:C(#C[c][c][c]C(=Nc1[c]c([c]c([c]1)-n2[c]c([C])n[c]2)C([C])([C])C#N)[O])c3[c]n[c]n3;394.1447:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[c];395.1328:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])c3[c]n[c]n3[c];396.1383:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])c3[c]n[c]n3[c];397.1438:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])c3[c]n[c]n3[c];398.1422:[C]#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O];399.142:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=N[c])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;400.1317:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=N[c])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;401.1241:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c])[O])[c]nc2c1[N](c4[c]nn[c]4)=O;402.1251:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;403.1323:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;404.1317:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;407.1323:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])c3[c]n[c]n3[c][c];408.1349:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])c3[c]n[c]n3[c][c];409.1331:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])c3[c]n[c]n3[c][c];410.1422:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])[c];411.1389:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=N[c][c])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;412.1567:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])[c];413.1478:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=N[c][c])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;414.1178:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;415.1366:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;416.1338:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;417.1368:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;418.1458:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[c][c][n];419.1454:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[c][c][n];420.1441:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[c][c][n];421.1479:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c][c]-n4[c]c([C])n[c]4)[O])[c]nc2[c]1;422.1414:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c][c]-n4[c]c([C])n[c]4)[O])[c]nc2[c]1;423.1529:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])[c][c];424.1532:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])[c][c];425.1448:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc([c])[c])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;426.1535:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c][c]C([C])([C])C#N)[O])[c]nc2c1N=O;427.1385:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;428.1376:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;429.1381:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;430.1414:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;431.1503:[c][c][c]n1c(C#C[c][c][c]C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])[c]n[c]1;432.1468:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2[c]1;433.1457:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2[c]1;434.1423:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2[c]1;435.1535:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2[c]1;436.1459:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c]c([c])-n4[c]c([C])n[c]4)[O])[c]nc2[c]1;437.1532:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])[c][c][n];438.1471:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c][c]C([C])([C])C#N)[c])[O])[c]nc2c1N=O;439.1624:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])[c][c][n];440.1539:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;441.1396:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;442.14:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;443.1427:[c]1[c][c]n2c(C#C[c][c][c]C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2[c]1;444.1511:[c]1[c][c]n2c(C#C[c][c][c]C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2[c]1;445.1589:[c]1[c][c]n2c(C#C[c][c][c]C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2[c]1;446.1523:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2[c]1;447.148:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2[c]1;448.1523:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2[c]1;449.1463:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2[c]1;450.1602:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2[c]1;451.1631:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)[C]([C])[C])[O])c4[c]n[c]n4[c];452.152:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c][c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;453.1504:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c][c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;454.138:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c][c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;455.1453:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c][c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;456.1494:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c][c]-[n])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;457.1559:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)c4[c]n[c]n4[c];458.1538:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)c4[c]n[c]n4[c];459.1573:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)c4[c]n[c]n4[c];460.1569:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n[c])C([C])([C])C#N)[O])[c]nc2[c]1;461.1531:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n[c])C([C])([C])C#N)[O])[c]nc2[c]1;462.1542:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n[c])C([C])([C])C#N)[O])[c]nc2[c]1;463.1421:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1N=O;464.1589:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1N=O;465.1541:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1N=O;466.1715:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1N=O;467.1469:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c][c][c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;468.1454:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c][c]-[n])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;469.1559:C(#Cc1[c]c(c([c]c1[C])F)C(=N[c][c][c]C([C])([C])C#N)[O])c2[c]nc([c][N](c3[c]nn([C])[c]3)=O)n2;470.1566:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)c4[c]n[c]n4[c][c];471.1637:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)c4[c]n[c]n4[c][c];472.1518:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n([c])[c])C([C])([C])C#N)[O])[c]nc2[c]1;473.1558:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n([c])[c])C([C])([C])C#N)[O])[c]nc2[c]1;474.1689:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n([c])[c])C([C])([C])C#N)[O])[c]nc2[c]1;475.1686:[c]1[c][c]n2c(C#C[c][c]c([c]F)C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2[c]1;476.1699:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])c4[c]n[c]n4[c];477.1506:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c][c][c]4)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;478.1738:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c][c][c]4)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;479.1712:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c][c][c]4)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;480.1709:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c][c][c]4)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;481.1615:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c][c][c]4)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;482.1587:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c][c]-n4[c]c([C])n[c]4)[O])[c]nc2c1[N]([c][c][n])=O;483.1591:[c][c][c]n1c(C#Cc2[c]c(c([c]c2[C])F)[C]=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[c]n[c]1;484.1652:[c][c][c]n1c(C#Cc2[c]c(c([c]c2[C])F)[C]=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[c]n[c]1;486.1659:[c]1[c][c]n2c(C#C[c][c]c(c([c])F)C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2[c]1;487.1723:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)[C]([C])[C])[O])[c]nc2[c]1;488.1732:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)[C]([C])[C])[O])[c]nc2[c]1;489.1786:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)[C]([C])[C])[O])[c]nc2[c]1;490.1656:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c])=O;491.1645:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c])=O;492.1615:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n[c])C([C])([C])C#N)[O])[c]nc2c1N=O;493.1758:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c][c]C([C])([C])C#N)[O])[c]nc2c1[N](c4[c]nn[c]4)=O;494.1634:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c][c]C([C])([C])C#N)[O])[c]nc2c1[N](c4[c]nn[c]4)=O;495.1594:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2[c]1;496.1635:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2[c]1;498.1674:[c]1[c][c]n2c(C#Cc3[c]c(c([c][c]3)F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2[c]1;499.169:[c]1[c][c]n2c(C#Cc3[c]c(c([c][c]3)F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2[c]1;500.1718:[c]1[c][c]n2c(C#Cc3[c]c(c([c][c]3)F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2[c]1;501.1776:[c]1[c][c]n2c(C#Cc3[c]c(c([c][c]3)F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2[c]1;502.1848:[c]1[c][c]n2c(C#Cc3[c]c(c([c][c]3)F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2[c]1;503.1782:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c][n])=O;504.1745:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c][n])=O;505.1832:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c][n])=O;506.1731:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c][n])=O;507.1747:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c][c]C([C])([C])C#N)[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;508.1685:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c][c]-n4[c]c([C])n[c]4)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;509.1735:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c][c]-n4[c]c([C])n[c]4)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;511.1709:[c]1[c][c]n2c(C#C[c][c][c]C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c([c])[c])=O;512.1664:[c]1[c][c]n2c(C#C[c][c][c]C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c([c])[c])=O;513.1754:[c]1[c][c]n2c(C#Cc([c][c]C(=Nc3[c]c([c][c][c]3)C([C])([C])C#N)[O])c([C])[c])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;514.1829:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2[c]1;515.1918:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2[c]1;516.1935:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2[c]1;517.1871:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c([c][n])[c])=O;518.1754:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)[C]([C])[C])[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;519.1965:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)[C]([C])[C])[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;520.1885:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)[C]([C])[C])[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;521.1782:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c][c]C([C])([C])C#N)[c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;525.1746:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;526.181:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[c]nc2c1[N](c5[c]nn([C])[c]5)=O;527.1844:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[c]nc2c1[N](c5[c]nn([C])[c]5)=O;528.1895:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[c]nc2c1[N](c5[c]nn([C])[c]5)=O;529.1929:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[c]nc2c1[N](c5[c]nn([C])[c]5)=O;530.1732:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;531.1943:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;532.1587:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c]c([c])-n4[c]c([C])n[c]4)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;533.1987:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;534.1725:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c][c]-n4[c]c([C])n[c]4)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;537.1719:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2c1[N]([c])=O;538.183:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2c1[N](c6[c]nn([C])[c]6)=O;539.1908:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[c]nc2c1[N](c6[c]nn([C])[c]6)=O;540.1981:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[c]nc2c1[N](c6[c]nn([C])[c]6)=O;541.1979:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[c]nc2c1[N](c6[c]nn([C])[c]6)=O;542.2073:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[c]nc2c1[N](c6[c]nn([C])[c]6)=O;543.2136:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[c]nc2c1[N](c6[c]nn([C])[c]6)=O;544.1955:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2c1[N](c6[c]nn[c]6)=O;545.1906:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;546.2021:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;547.2112:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;548.192:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c]c([c])-n4[c]c([C])n[c]4)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;549.1968:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c]c([c])-n4[c]c([C])n[c]4)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;550.1862:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c])=O;551.1768:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c])=O;552.1827:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c])=O;553.1898:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c])=O;554.1947:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c])=O;555.2051:[c]1[c][c]n2c(C#C[c][c][c]C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;556.2106:[c]1[c][c]n2c(C#C[c][c][c]C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;557.1929:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2c1[N]([c])=O;558.1777:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2c1[N](c6[c]nn([C])[c]6)=O;559.1867:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2c1[N](c6[c]nn([C])[c]6)=O;560.1783:[c]1[c][c]n2c(C#C[c][c]c(c([c])F)C(=Nc3[c]c([c]c([c]3)-n[c][n])C([C])([C])C#N)[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;564.1805:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c][n])=O;565.1957:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c][n])=O;566.2068:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c][n])=O;567.2051:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c][n])=O;568.2096:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c][n])=O;569.213:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c][n])=O;570.2029:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c])=O;572.183:[c]1[c][c]n2c(C#C[c][c]c([c]F)C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;574.2076:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n[c])C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;575.2056:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])c4[c]nc([c][N](c5[c]nn[c]5)=O)n4;577.1925:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2c1[N](c([c][n])[c])=O;578.1933:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N](c([c][n])[c])=O;579.2016:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N](c([c][n])[c])=O;580.1915:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N](c([c][n])[c])=O;581.2183:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)[C]([C])[C])[c]nc2c1[N](c6[c]nn([C])[c]6)=O;582.2243:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)[C]([C])[C])[c]nc2c1[N](c6[c]nn([C])[c]6)=O;583.2294:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)[C]([C])[C])[c]nc2c1[N](c6[c]nn([C])[c]6)=O;592.2005:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N](c6[c]nn[c]6)=O;593.205:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N](c6[c]nn[c]6)=O;594.2151:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N](c6[c]nn[c]6)=O;595.2194:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N](c6[c]nn[c]6)=O;596.2244:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N](c6[c]nn[c]6)=O;597.2219:[c]1[c][c]n2c(C#Cc3[c]c(c([c][c]3)F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2c1[N](c6[c]nn[c]6)=O;610.2563:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N](c6[c]nn([C])[c]6)=O","627.2506494200002","BT00009","C35H30FN9O2","102.0346:[C4H2FNO+2H]+H+;103.034:[C6H2N2]+H+;104.0437:[C6H4N2]+;105.0456:[C6H6N2-H]+;106.0545:[C6H6N2]+;107.061:[C6H6N2]+H+;108.0599:[C6H6N2+H]+H+;109.0454:[C7H5F]+H+;110.0689:[C5H6N3+H]+H+;116.0463:[C7H4N2]+;117.0462:[C7H4N2]+H+;118.0527:[C7H4N2+H]+H+;119.0607:[C7H4N2+2H]+H+;120.0562:[C7H7N2]+H+;121.0567:[C8H5F]+H+;123.0566:[C8H5F+2H]+H+;126.0376:[C6H5FNO]+;127.0502:[C6H5FNO]+H+;128.0569:[C6H5FNO+H]+H+;129.0541:[C8H4N2]+H+;130.0509:[C8H4N2+H]+H+;131.0608:[C8H4N2+2H]+H+;132.0591:[C8H7N2]+H+;133.0588:[C7H6N3]+H+;134.0718:[C8H7N2+2H]+H+;135.0755:[C7H8N3]+H+;137.0392:[C8H6FO]+;138.0437:[C8H6FO]+H+;140.0544:[C8H6FO+2H]+H+;141.0655:[C10H9N-2H]+;142.0626:[C10H9N-H]+;143.0551:[C9H4N2+2H]+H+;144.0616:[C9H8N2]+;145.0563:[C10H5F]+H+;146.0695:[C8H7N3]+H+;147.0725:[C10H5F+2H]+H+;148.0759:[C8H8N2O]+;149.0475:[C7H5N3O+H]+H+;150.0384:[C8H6FNO-H]+;151.053:[C8H6FNO]+;152.0532:[C8H6FNO]+H+;153.0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nf_output/random_walk_output.tsv 0000644 0000000 0000000 00002371754 14745633231 016306 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"
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"0.9301100795562828","InChI=1S/C35H30FN9O2/c1-22-11-31(36)30(34(46)41-26-13-25(35(3,4)20-37)14-28(15-26)43-18-23(2)39-21-43)12-24(22)8-9-27-16-38-33-32(7-6-10-44(27)33)45(47)29-17-40-42(5)19-29/h6-7,10-19,21,45H,1-5H3,(H,41,46)","896.0;1629.0;1629.0;696.0;1831.0;1831.0;1324.0;753.0;1574.0;1674.0;1630.0;653.0;653.0;1161.0;1469.0;1369.0;1224.0;753.0;1729.0;1529.0;1529.0;753.0;1055.0;961.0;1470.0;1370.0;961.0;1061.0;1369.0;1729.0;1529.0;1529.0;653.0;713.0;696.0;753.0;653.0;896.0;448.0;1629.0;348.0;448.0;2650.0;1324.0;1224.0;1629.0;1529.0;1018.0;853.0;753.0;653.0;653.0;753.0;710.0;1772.0;1629.0;1629.0;1529.0;1342.0;1772.0;1018.0;853.0;1369.0;1469.0;1470.0;1370.0;348.0;1586.0;610.0;653.0;753.0;1573.0;1572.0;1325.0;710.0;1530.0;1529.0;853.0;1629.0;753.0;1426.0;1326.0;1527.0;1327.0;853.0;653.0;810.0;710.0;610.0;610.0;710.0;808.0;853.0;753.0;653.0;653.0;405.0;1585.0;1685.0;348.0;1569.0;653.0;305.0","2","106.0264:c1([C])[c]c([c][c][c]1)F;120.0813:[c]([c][c][c])C([C])([C])C#N;125.032:[c]([C])[c]c([c]C(=[N])[O])F;133.0477:[C]#Cc1[c][c]c([c]c1[C])F;134.0693:[c]([c])[c][N]c1[c]nn([C])[c]1;135.0743:[c]([c])[c][N]c1[c]nn([C])[c]1;136.056:c1([c]nn([C])[c]1)[N]([c][c])=O;146.0475:[c]1[c][c]n2[c][c]nc2c1N=O;157.0466:C(#Cc1[c][c]c([c]c1[C])F)[c][c];159.0585:C(#Cc1[c][c]c([c]c1[C])F)[c][c];169.0821:c1([c][c][c]c([c]1)-n[c])C([C])([C])C#N;171.0533:[c]1[c][c]n2c(C#[C])[c]nc2c1N=O;172.0531:[c]1[c][c]n2c(C#[C])[c]nc2c1N=O;173.0925:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)[N];185.0345:[c]1[c][c]n2[c][c]nc2c1[N]([c][c][n])=O;187.0542:[c]1[c][c]n2[c][c]nc2c1[N]([c][c][n])=O;187.1157:c1([C])[c]n([c]n1)-[c][c][c]C([C])([C])C#N;188.1024:c1([c]c([c][c][c]1)N=[C][O])C([C])([C])C#N;196.0723:c1([c]c([c][c][c]1)N=C([c])[O])C([C])([C])C#N;198.0873:c1([c]c([c][c][c]1)N=C([c])[O])C([C])([C])C#N;199.089:c1([c]c([c][c][c]1)N=C([c])[O])C([C])([C])C#N;208.0888:[c]1[c]n([c]n1)-c2[c]c([c][c][c]2)C([C])([C])C#N;211.0775:[c]1[c][c]n2[c][c]nc2c1[N]c3[c]nn([C])[c]3;213.1207:c1([C])[c]n([c]n1)-c2[c]c([c]c([c]2)[N])[C]([C])[C];222.0561:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c([c][n])[c])=O;223.075:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c([c][n])[c])=O;224.0952:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)[N])C([C])([C])C#N;225.1095:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)[N])C([C])([C])C#N;226.0946:[c]1[c][c]n2c(C#[C])[c]nc2c1[N]([c][c]n[C])=O;227.0558:c1([c]c([c][c][c]1)N=C([c][c]F)[O])C([C])([C])C#N;229.0744:c1([c]c([c][c][c]1)N=C([c][c]F)[O])C([C])([C])C#N;236.0763:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1N=O;237.0747:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c3[c]nn[c]3)=O;240.1323:c1([C])[c]n([c]n1)-c2[c]c([c]c([c]2)[N])C([C])([C])C#N;241.1098:c1([C])[c]n([c]n1)-c2[c]c([c]c([c]2)N=[C][O])[C]([C])[C];247.0631:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2[c]1;249.0753:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2[c]1;250.0731:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)N=[C][O])C([C])([C])C#N;251.0769:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;252.0665:C(#Cc1[c]c(c([c]c1[C])F)C(=[N])[O])c2[c]n[c]n2[c];253.0936:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;254.0974:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;259.06:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1[N](c([c])[c])=O;263.0658:[c]1[c][c]n2c(C#C[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;264.0772:[c]1[c][c]n2c(C#C[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;265.0758:C(#Cc1[c]c(c([c]c1[C])F)C(=[N])[O])c2[c]n[c]n2[c][c];266.0743:C(#Cc1[c]c(c([c]c1[C])F)C(=[N])[O])c2[c]n[c]n2[c][c];276.0739:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2[c]1;277.065:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1N=O;278.0786:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1N=O;279.07:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1N=O;280.0847:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1N=O;281.0833:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1N=O;290.082:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2[c]1;293.0721:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)N=C([c][c]F)[O])C([C])([C])C#N;301.0849:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1[N](c3[c]nn[c]3)=O;302.0826:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c])[O])[c]nc2[c]1;303.0786:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c])[O])[c]nc2[c]1;304.0919:c1([C])[c]c(c([c]c1[C])C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])F;306.0862:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)N=C(c([c])[c]F)[O])C([C])([C])C#N;307.0652:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2c1N=O;316.094:[C]#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O];318.0767:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]([c][c][n])=O;320.0946:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]([c][c][n])=O;330.0799:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N](c([c][n])[c])=O;332.0972:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N](c([c][n])[c])=O;360.1136:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N](c4[c]nn([C])[c]4)=O;421.1694:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[c][c][n];435.1443:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2[c]1;447.1537:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2[c]1;449.147:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2[c]1;450.1522:C(#Cc1[c]c(c([c][c]1)F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])c4[c]n[c]n4;452.1738:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)[C]([C])[C])[O])c4[c]n[c]n4[c];463.1662:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])c4[c]n[c]n4;467.1839:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1N=O;474.1678:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n([c])[c])C([C])([C])C#N)[O])[c]nc2[c]1;475.1608:[c]1[c][c]n2c(C#C[c][c]c([c]F)C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2[c]1;476.1487:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c][c][c]4)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;487.1484:[c]1[c][c]n2c(C#C[c][c]c(c([c])F)C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2[c]1;502.1732:[c]1[c][c]n2c(C#Cc3[c]c(c([c][c]3)F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2[c]1;503.1731:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c][n])=O;504.151:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c][n])=O;515.1628:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c([c][n])[c])=O;517.1788:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c([c][n])[c])=O;518.2057:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)[C]([C])[C])[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;520.1973:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)[C]([C])[C])[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;529.1732:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;530.1758:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;531.1733:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;532.1782:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;533.1954:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;540.1735:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[c]nc2c1[N](c6[c]nn([C])[c]6)=O;542.174:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2c1[N](c6[c]nn[c]6)=O;543.1774:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2c1[N](c6[c]nn[c]6)=O;544.1798:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2c1[N](c6[c]nn[c]6)=O;545.1729:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2c1[N](c6[c]nn[c]6)=O;548.2063:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;553.1832:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c])=O;554.183:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n[c])C([C])([C])C#N)[c]nc2c1[N](c5[c]nn([C])[c]5)=O;559.1797:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2c1[N](c6[c]nn([C])[c]6)=O;568.1748:[c]1[c][c]n2c(C#Cc3[c]c(c([c][c]3)F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c][n])=O;586.2351:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)[C]([C])[C])[O])[c]nc2c1[N](c6[c]nn[c]6)=O;612.2268:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2c1[N](c6[c]nn[c]6)=O","627.2506494200002","BT00009","C35H30FN9O2","106.0264:[C7H5F-2H]+;120.0813:[C8H8N+H]+H+;125.032:[C6H5FNO-H]+;133.0477:[C9H5F]+H+;134.0693:[C7H8N3]+;135.0743:[C7H8N3]+H+;136.056:[C6H7N3O-H]+;146.0475:[C7H5N3O-H]+;157.0466:[C11H6F]+;159.0585:[C11H6F+H]+H+;169.0821:[C11H10N2-H]+;171.0533:[C9H5N3O]+;172.0531:[C9H5N3O]+H+;173.0925:[C10H8N3+2H]+H+;185.0345:[C9H6N4O-H]+;187.0542:[C9H6N4O]+H+;187.1157:[C11H12N3]+H+;188.1024:[C11H10N2O+H]+H+;196.0723:[C12H10N2O-2H]+;198.0873:[C12H10N2O]+;199.089:[C12H10N2O]+H+;208.0888:[C13H11N3-H]+;211.0775:[C11H10N5-H]+;213.1207:[C13H14N3]+H+;222.0561:[C12H7N4O-H]+;223.075:[C12H7N4O]+;224.0952:[C13H11N4]+H+;225.1095:[C13H11N4+H]+H+;226.0946:[C12H9N4O]+H+;227.0558:[C13H10FN2O-2H]+;229.0744:[C13H10FN2O]+;236.0763:[C14H10N3O]+;237.0747:[C12H7N5O]+;240.1323:[C14H14N4+H]+H+;241.1098:[C14H15N3O]+;247.0631:[C16H9FN2-H]+;249.0753:[C16H9FN2]+H+;250.0731:[C14H12N4O-2H]+;251.0769:[C13H10N5O-H]+;252.0665:[C14H8FN3O-H]+;253.0936:[C13H10N5O]+H+;254.0974:[C13H10N5O+H]+H+;259.06:[C16H11N3O-2H]+;263.0658:[C14H10N5O-H]+;264.0772:[C14H10N5O]+;265.0758:[C15H9FN3O-H]+;266.0743:[C15H9FN3O]+;276.0739:[C17H10FN2O-H]+;277.065:[C16H10FN3O-2H]+;278.0786:[C16H10F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"0.9037230467413312","InChI=1S/C35H30FN9O2/c1-22-11-31(36)30(34(46)41-26-13-25(35(3,4)20-37)14-28(15-26)43-18-23(2)39-21-43)12-24(22)8-9-27-16-38-33-32(7-6-10-44(27)33)45(47)29-17-40-42(5)19-29/h6-7,10-19,21,45H,1-5H3,(H,41,46)","1324.0;1224.0;1931.0;1629.0;1142.0;1242.0;1529.0;1629.0;1831.0;810.0;1572.0;961.0;2033.0;1933.0;1469.0;1224.0;1730.0;696.0;1469.0;853.0;1155.0;853.0;961.0;853.0;1470.0;961.0;1061.0;1544.0;1470.0;653.0;653.0;753.0;448.0;1729.0;1529.0;1324.0;1224.0;1224.0;1529.0;1729.0;1629.0;1324.0;1224.0;1224.0;1629.0;1529.0;1324.0;610.0;653.0;1629.0;1529.0;1324.0;1224.0;1118.0;696.0;1324.0;955.0;955.0;1529.0;405.0;1529.0;1584.0;1529.0;1529.0;1729.0;305.0;865.0;765.0;665.0;665.0;710.0;808.0;708.0;708.0;808.0;1585.0;1224.0;1481.0;1572.0;765.0;653.0","2","105.0437:c1([C])[c]n([c]n1)-[c][c];106.0541:c1([C])[c]n([c]n1)-[c][c];120.0512:c1([c]nn([C])[c]1)[N][c][c];121.0246:c1([c]nn[c]1)[N]([c][c])=O;129.0562:[c]1[c][c]n2c([C])[c]nc2[c]1;130.0508:[c]1[c][c]n2c([C])[c]nc2[c]1;132.092:c([c])([c][c][c])C([C])([C])C#N;133.0656:c1([C])[c]n([c]n1)-[c][c][c][c];134.068:[c]([c])[c][N]c1[c]nn([C])[c]1;141.0682:c1([c][c][c][c][c]1)C([C])([C])C#N;162.084:[c]([c]c([c])N=[C][O])C([C])([C])C#N;170.0654:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)[N];171.0623:[c]1[c][c]n[c]c1[N]c2[c]nn([C])[c]2;175.1042:[c]1[c][c]n[c]c1[N]c2[c]nn([C])[c]2;185.0542:[c]1[c][c]n2[c][c]nc2c1[N]([c][c][n])=O;186.1011:c1([C])[c]n([c]n1)-[c][c][c]C([C])([C])C#N;195.067:c1([c][c][c]c([c]1)-n([c])[c][n])C([C])([C])C#N;200.0842:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)N=[C][O];203.0984:[c]1[c][c]n2[c][c]nc2c1[N]([c][c]n[C])=O;207.0675:[c]1[c]n([c]n1)-c2[c]c([c][c][c]2)C([C])([C])C#N;210.0796:[c]1[c][c]n2[c][c]nc2c1[N]c3[c]nn([C])[c]3;212.1048:[c]1[c]n([c]n1)-c2[c]c([c][c][c]2)C([C])([C])C#N;213.13:c1([C])[c]n([c]n1)-c2[c]c([c]c([c]2)[N])[C]([C])[C];216.0937:[c]1[c][c]n2[c][c]nc2c1[N](c3[c]nn[c]3)=O;222.0656:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c([c][n])[c])=O;224.1026:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)[N])C([C])([C])C#N;225.1037:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)[N])C([C])([C])C#N;226.1064:[c]1[c][c]n2c([C])[c]nc2c1[N]c3[c]nn([C])[c]3;237.0833:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c([c])[c]n[C])=O;248.0709:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2[c]1;249.0789:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2[c]1;250.0831:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2[c]1;251.0921:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;260.063:[c]1[c][c]n2c(C#C[c][c])[c]nc2c1[N](c3[c]nn[c]3)=O;262.0812:[c]1[c][c]n2c(C#C[c][c])[c]nc2c1[N](c3[c]nn[c]3)=O;263.0831:[c]1[c][c]n2c(C#C[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;264.0948:[c]1[c][c]n2c(C#C[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;265.0891:[c]1[c][c]n2c(C#C[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;267.0739:C(#Cc1[c]c(c([c]c1[C])F)C(=[N])[O])c2[c]n[c]n2[c][c];274.0716:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2c1[N](c3[c]nn[c]3)=O;275.079:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2c1[N](c3[c]nn[c]3)=O;276.0929:[c]1[c][c]n2c(C#C[c][c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;277.1041:[c]1[c][c]n2c(C#C[c][c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;279.1127:c1([C])[c]n([c]n1)-c2[c]c([c]c([c]2)N=C([c])[O])C([C])([C])C#N;288.0896:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1[N](c3[c]nn[c]3)=O;289.0902:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1[N](c3[c]nn[c]3)=O;290.1154:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;292.0916:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2[c]1;294.1048:c1([C])[c]c(c([c][c]1)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])F;301.0895:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1[N](c3[c]nn[c]3)=O;302.0926:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1[N](c3[c]nn[c]3)=O;303.1016:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;304.1081:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;311.106:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2c1N=O;331.1088:[C]#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O];337.119:[c]1[c][c]n2c(C#C[c]c([C])[c][c]F)[c]nc2c1[N](c3[c]nn([C])[c]3)=O;344.1221:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;345.1266:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;401.1199:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c])[O])[c]nc2c1[N](c4[c]nn[c]4)=O;405.1347:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;409.148:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])c3[c]n[c]n3[c][c];460.1615:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)c4[c]n[c]n4[c];467.1537:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c][c][c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;488.1623:[c]1[c][c]n2c(C#C[c][c]c(c([c])F)C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2[c]1;513.1804:[c]1[c][c]n2c(C#Cc([c][c]C(=Nc3[c]c([c][c][c]3)C([C])([C])C#N)[O])c([C])[c])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;515.1867:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2[c]1;526.1752:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[c]nc2c1[N](c5[c]nn([C])[c]5)=O;527.1857:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[c]nc2c1[N](c5[c]nn([C])[c]5)=O;528.1936:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[c]nc2c1[N](c5[c]nn([C])[c]5)=O;529.2015:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[c]nc2c1[N](c5[c]nn([C])[c]5)=O;530.1878:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;540.1877:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[c]nc2c1[N](c6[c]nn([C])[c]6)=O;541.1793:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[c]nc2c1[N](c6[c]nn([C])[c]6)=O;542.1812:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[c]nc2c1[N](c6[c]nn([C])[c]6)=O;543.1927:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[c]nc2c1[N](c6[c]nn([C])[c]6)=O;554.1953:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c])=O;556.2029:[c]1[c][c]n2c(C#C[c][c][c]C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;569.2289:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c][n])=O;570.238:[c]1[c][c]n2c(C#Cc([c][c]C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)[C]([C])[C])[O])c([C])[c])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;596.2233:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N](c6[c]nn[c]6)=O;597.2236:[c]1[c][c]n2c(C#Cc3[c]c(c([c][c]3)F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2c1[N](c6[c]nn[c]6)=O","627.2506494200002","BT00009","C35H30FN9O2","105.0437:[C6H6N2-H]+;106.0541:[C6H6N2]+;120.0512:[C6H7N3-H]+;121.0246:[C5H4N3O-H]+;129.0562:[C8H4N2]+H+;130.0508:[C8H4N2+H]+H+;132.092:[C9H9N]+H+;133.0656:[C8H7N2+H]+H+;134.068:[C7H8N3]+;141.0682:[C10H9N-2H]+;162.084:[C9H9N2O]+H+;170.0654:[C10H8N3]+;171.0623:[C9H9N4-2H]+;175.1042:[C9H9N4+H]+H+;185.0542:[C9H6N4O-H]+;186.1011:[C11H12N3]+;195.067:[C12H11N3-2H]+;200.0842:[C11H9N3O]+H+;203.0984:[C10H9N4O+H]+H+;207.0675:[C13H11N3-2H]+;210.0796:[C11H10N5-2H]+;212.1048:[C13H11N3+2H]+H+;213.13:[C13H14N3]+H+;216.0937:[C10H7N5O+2H]+H+;222.0656:[C12H7N4O-H]+;224.1026:[C13H11N4]+H+;225.1037:[C13H11N4+H]+H+;226.1064:[C12H10N5+H]+H+;237.0833:[C13H10N4O-H]+;248.0709:[C16H9FN2]+;249.0789:[C16H9FN2]+H+;250.0831:[C16H9FN2+H]+H+;251.0921:[C13H10N5O-H]+;260.063:[C14H8N5O-2H]+;262.0812:[C14H8N5O]+;263.0831:[C14H10N5O-H]+;264.0948:[C14H10N5O]+;265.0891:[C14H10N5O]+H+;267.0739:[C15H9FN3O]+H+;274.0716:[C15H10N5O-2H]+;275.079:[C15H10N5O-H]+;276.0929:[C15H11N5O-H]+;277.1041:[C15H11N5O]+;279.1127:[C16H15N4O]+;288.0896:[C16H11N5O-H]+;289.0902:[C16H11N5O]+;290.1154:[C16H13N5O-H]+;292.0916:[C17H10FN3O]+H+;294.1048:[C18H15FN2O]+;301.0895:[C17H12N5O-H]+;302.0926:[C17H12N5O]+;303.1016:[C17H14N5O-H]+;304.1081:[C17H14N5O]+;311.106:[C17H11FN3O2+2H]+H+;331.1088:[C20H14FN3O]+;337.119:[C18H14FN5O+H]+H+;344.1221:[C20H15FN5]+;345.1266:[C20H15FN5]+H+;401.1199:[C21H13FN6O2]+H+;405.1347:[C21H16FN6O2+H]+H+;409.148:[C25H18FN4O]+;460.1615:[C28H20FN6]+H+;467.1537:[C26H19FN6O2]+H+;488.1623:[C29H21FN6O]+;513.1804:[C30H25N7O2-2H]+;515.1867:[C31H24FN6O]+;526.1752:[C31H23FN7O-2H]+;527.1857:[C31H23FN7O-H]+;528.1936:[C31H23FN7O]+;529.2015:[C31H23FN7O]+H+;530.1878:[C30H22FN7O2-H]+;540.1877:[C31H22FN8O-H]+;541.1793:[C31H22FN8O]+;542.1812:[C31H22FN8O]+H+;543.1927:[C31H22FN8O+H]+H+;554.1953:[C33H24FN7O]+H+;556.2029:[C31H26N9O2]+;569.2289:[C33H24FN8O+H]+H+;570.238:[C33H30N8O2]+;596.2233:[C34H25FN9O+H]+H+;597.2236:[C33H24FN9O2]+","UHFFFAOYSA","WSLWKTPHVSZBEW","1711.874915233653","105.0437_118.9;106.0541_123.7;120.0512_118.9;121.0246_123.7;129.0562_138.0;130.0508_118.9;132.092_118.9;133.0656_123.7;134.068_204.6;141.0682_123.7;162.084_123.7;170.0654_118.9;171.0623_237.9;175.1042_99.9;185.0542_176.0;186.1011_128.4;195.067_118.9;200.0842_161.7;203.0984_138.0;207.0675_161.7;210.0796_142.7;212.1048_109.4;213.13_99.9;216.0937_123.7;222.0656_123.7;224.1026_190.3;225.1037_195.0;226.1064_152.2;237.0833_142.7;248.0709_190.3;249.0789_761.1;250.0831_461.4;251.0921_171.3;260.063_109.4;262.0812_309.2;263.0831_390.1;264.0948_999.0;265.0891_142.7;267.0739_104.7;274.0716_418.6;275.079_356.8;276.0929_233.1;277.1041_275.9;279.1127_118.9;288.0896_218.8;289.0902_223.6;290.1154_95.1;292.0916_252.1;294.1048_99.9;301.0895_118.9;302.0926_475.7;303.1016_385.3;304.1081_404.4;311.106_133.2;331.1088_375.8;337.119_123.7;344.1221_570.9;345.1266_261.6;401.1199_109.4;405.1347_104.7;409.148_133.2;460.1615_171.3;467.1537_123.7;488.1623_185.5;513.1804_152.2;515.1867_199.8;526.1752_523.3;527.1857_247.4;528.1936_713.6;529.2015_118.9;530.1878_123.7;540.1877_195.0;541.1793_99.9;542.1812_176.0;543.1927_114.2;554.1953_114.2;556.2029_133.2;569.2289_138.0;570.238_195.0;596.2233_523.3;597.2236_275.9","81","84","1291","1291_BT00009","0.03802053356777228"
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c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn[c]4;330.1216:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn[c]4;331.1159:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn[c]4;332.1218:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn[c]4;333.1123:[C]#Cc1[c]c(c([c]c1[C])F)C(N(c2[c]c([c][c][c]2)C([C])([C])C#N)[O])=O;334.1128:[C]#Cc1[c]c(c([c]c1[C])F)C(N(c2[c]c([c][c][c]2)C([C])([C])C#N)[O])=O;335.1062:[C]#Cc1[c]c(c([c]c1[C])F)C(N(c2[c]c([c][c][c]2)C([C])([C])C#N)[O])=O;336.1124:[C]#Cc1[c]c(c([c]c1[C])F)C(N(c2[c]c([c][c][c]2)C([C])([C])C#N)[O])=O;337.1032:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)N(C(c([c])c([c])F)=O)[O])C([C])([C])C#N;338.1052:c1([C])[c]n([c]n1)-c2[c]c([c]c([c]2)N(C([c]c([c])F)=O)[O])C([C])([C])C#N;339.1054:[c]1[c][c]n2c(C#Cc([c][c][C]=O)c([C])[c])[c]nc2c1[N]c3[c]nn([C])[c]3;340.104:[c]1[c][c]n2c(C#Cc([c][c][C]=O)c([C])[c])[c]nc2c1[N]c3[c]nn([C])[c]3;342.1123:[C]#C[c][c][c]C(N(c1[c]c([c]c([c]1)-n2[c]c([C])n[c]2)C([C])([C])C#N)[O])=O;343.1181:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;344.1284:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;345.1296:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;346.1315:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;347.1293:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=O)[c]nc2c1[N][c][c]n[C];348.11:[C]#Cc1[c]c(c([c]c1[C])F)C(N(c2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O])=O;349.1106:[C]#Cc1[c]c(c([c]c1[C])F)C(N(c2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O])=O;350.1131:[C]#Cc1[c]c(c([c]c1[C])F)C(N(c2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O])=O;351.1158:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])[C]=O)[c]nc2c1[N]c4[c]nn([C])[c]4;352.1142:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])[C]=O)[c]nc2c1[N]c4[c]nn([C])[c]4;353.1125:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])[C]=O)[c]nc2c1[N]c4[c]nn([C])[c]4;354.1192:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])[C]=O)[c]nc2c1[N]c4[c]nn([C])[c]4;355.1219:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C])[c]nc2c1[N]c4[c]nn([C])[c]4;356.1301:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C])[c]nc2c1[N]c4[c]nn([C])[c]4;357.1352:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C])[c]nc2c1[N]c4[c]nn([C])[c]4;358.1407:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C])[c]nc2c1[N]c4[c]nn([C])[c]4;359.1295:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=O)[c]nc2c1[N]c4[c]nn[c]4;360.1169:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=O)[c]nc2c1[N]c4[c]nn[c]4;361.1214:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N(c([c])[c])[O])=O)[c]nc2c1[N];362.1126:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N][c][c][n];363.1125:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N][c][c][n];364.1209:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N][c][c][n];365.1194:C(#Cc1[c]c(c([c]c1[C])F)C([N][O])=O)c2[c]nc([c][N]c3[c]nn([C])[c]3)n2;366.1309:C(#Cc1[c]c(c([c]c1[C])F)C([N][O])=O)c2[c]nc([c][N]c3[c]nn([C])[c]3)n2;367.1236:C(#Cc1[c]c(c([c]c1[C])F)C([N][O])=O)c2[c]nc([c][N]c3[c]nn([C])[c]3)n2;368.1263:C(#C[c][c][c]C(N(c1[c]c([c]c([c]1)-n2[c]c([C])n[c]2)C([C])([C])C#N)[O])=O)[c][c];369.13:[C]#Cc([c][c]C(N(c1[c]c([c]c([c]1)-n2[c]c([C])n[c]2)C([C])([C])C#N)[O])=O)[c][C];370.1137:[c]1[c][c]n2c(C#Cc([c][c]C([N][O])=O)c([C])[c])[c]nc2c1[N]c3[c]nn([C])[c]3;371.1252:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=O)[c]nc2c1[N]c4[c]nn([C])[c]4;372.1233:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=O)[c]nc2c1[N]c4[c]nn([C])[c]4;373.127:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=O)[c]nc2c1[N]c4[c]nn([C])[c]4;374.1243:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=O)[c]nc2c1[N]c4[c]nn([C])[c]4;375.1234:[c]1[c]c(c([c][c]1)C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)F;376.1119:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N][c][c]n[C];377.1263:[c]1[c]c(c([c][c]1)C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)F;378.1257:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N][c][c]n[C];379.1293:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N][c][c]n[C];380.1313:C(#Cc1[c]c(c([c]c1[C])F)C([N][O])=O)c2[c]nc([c][N]c3[c]nn([C])[c]3)n2[c];381.131:C(#C[c][c][c]C(N(c1[c]c([c]c([c]1)-n2[c]c([C])n[c]2)C([C])([C])C#N)[O])=O)[c][c][n];382.1254:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])C([N][O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;383.1402:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])C([N][O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;384.1287:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;385.1325:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;386.1447:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;387.1292:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;388.1233:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N]c4[c]nn[c]4;389.1209:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N]c4[c]nn[c]4;390.1374:c1([C])[c]c(c([c][c]1)C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)F;391.1316:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N]c4[c]nn[c]4;392.1406:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N]c([c])[c]n[C];394.1447:[C]#Cc1[c]c([c][c]c1[C])C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O;395.1328:[C]#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O;396.1383:[C]#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O;397.1438:[C]#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O;398.1422:[C]#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O;399.142:[C]#Cc1[c]c(c([c][c]1)F)C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O;400.1317:[C]#Cc1[c]c(c([c][c]1)F)C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O;401.1241:[C]#Cc1[c]c(c([c][c]1)F)C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O;402.1251:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;403.1323:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;404.1317:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;406.1396:C(#Cc1[c]c([c][c]c1[C])C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)[c];407.1323:C(#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O)[c];408.1349:C(#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O)[c];409.1331:C(#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O)[c];410.1422:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][c][c])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;411.1389:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][c][c])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;412.1567:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N][c][c])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;413.1478:C(#Cc1[c]c(c([c]c1[C])F)C(N(c2[c]c([c][c][c]2)C([C])([C])C#N)[O])=O)c3[c]n[c]n3[c];414.1178:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N([c])[O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;415.1366:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N([c])[O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;416.1338:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N([c])[O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;417.1368:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N([c])[O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;418.1458:C(#Cc1[c]c(c([c]c1[C])F)C(N([c][c])[O])=O)c2[c]nc(c([c])[N]c3[c]nn([C])[c]3)n2[c];419.1454:C(#Cc1[c]c([c][c]c1[C])C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)[c][c];420.1441:C(#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O)[c][c];421.1479:C(#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O)[c][c];422.1414:C(#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O)[c][c];423.1529:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N]c([c])[c])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;424.1532:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C([N]c([c])[c])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;425.1448:C(#Cc1[c]c(c([c]c1[C])F)C(N(c2[c]c([c][c][c]2)C([C])([C])C#N)[O])=O)c3[c]n[c]n3[c][c];426.1535:C(#Cc1[c]c(c([c]c1[C])F)C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)[c];427.1385:C(#Cc1[c]c(c([c]c1[C])F)C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)[c];428.1376:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N([c][c])[O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;429.1381:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N([c][c])[O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;430.1414:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N([c][c])[O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;431.1503:C(#Cc1[c]c(c([c]c1[C])F)C(N(c([c])[c])[O])=O)c2[c]nc(c([c])[N]c3[c]nn([C])[c]3)n2[c];433.1457:C(#Cc1[c]c([c][c]c1[C])C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)[c][c][n];434.1423:C(#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O)[c][c][n];435.1535:C(#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O)[c][c][n];436.1459:C(#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O)[c][c][n];437.1532:C(#Cc1[c]c(c([c]c1[C])F)C([N]c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)=O)[c][c][n];438.1471:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N([c][c]c([c])-n4[c]c([C])n[c]4)[O])=O)[c]nc2[c]1;439.1624:C(#Cc1[c]c(c([c]c1[C])F)C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)[c][c];440.1539:C(#Cc1[c]c(c([c]c1[C])F)C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)[c][c];441.1396:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N(c([c])[c])[O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;442.14:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N(c([c])[c])[O])=O)[c]nc2c1[N]c4[c]nn([C])[c]4;446.1523:[c][c][c]n1c(C#C[c][c][c]C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)[c]n[c]1;447.148:[c][c][c]n1c(C#C[c][c][c]C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)[c]n[c]1;448.1523:[c][c][c]n1c(C#C[c][c][c]C(N(c2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])=O)[c]n[c]1;449.1463:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N(c4[c]c([c][c][c]4)C([C])([C])C#N)[O])=O)[c]nc2[c]1;450.1602:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N(c4[c]c([c][c][c]4)C([C])([C])C#N)[O])=O)[c]nc2[c]1;451.1631:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(N(c4[c]c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c([c]c1[C])F)[c][c];159.0695:C(#Cc1[c][c]c([c]c1[C])F)[c][c];160.0514:[c]1[c][c]n2c([C])[c]nc2c1N=O;161.0592:[c]1[c][c]n2c([C])[c]nc2c1N=O;162.0727:[c]([c][c])[c][N](c1[c]nn([C])[c]1)=O;163.0692:[c]([c][c])[c][N](c1[c]nn([C])[c]1)=O;166.0589:c1([C])[c]c(c([c]c1[C])C(=[N])[O])F;167.0621:[c]1[c][c]n2c(C#C[c][c])[c]nc2[c]1;168.0638:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)[N];169.0623:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)[N];170.0652:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)[N];171.0679:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)[N];172.0697:c([c]c([c])N=[C][O])([c])C([C])([C])C#N;173.0401:[C]#Cc1[c]c(c([c]c1[C])F)C(=[N])[O];173.076:c([c]c([c])N=[C][O])([c])C([C])([C])C#N;174.0781:[c]1[c][c]n2c(C#[C])[c]nc2c1N=O;175.0606:[c]1[c][c]n[c]c1[N](c2[c]nn[c]2)=O;176.0556:[C]#Cc1[c]c(c([c]c1[C])F)C(=[N])[O];178.0682:[C]#Cc1[c]c(c([c]c1[C])F)C(=[N])[O];179.0597:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2[c]1;180.062:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2[c]1;181.0679:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2[c]1;182.0695:c1([c][c][c]c([c]1)-n[c][n])C([C])([C])C#N;183.0723:c1([c][c][c]c([c]1)-n[c][n])C([C])([C])C#N;184.0769:c1([c][c][c]c([c]1)-n[c][n])C([C])([C])C#N;185.0655:c1([c]c([c][c][c]1)N=[C][O])C([C])([C])C#N;186.0672:c1([c]c([c][c][c]1)N=[C][O])C([C])([C])C#N;187.07:[c]1[c][c]n2[c][c]nc2c1[N]([c][c][n])=O;188.0697:[c]1[c][c]n[c]c1[N](c2[c]nn([C])[c]2)=O;189.053:[c]1[c][c]nc(c1[N](c2[c]nn[c]2)=O)[n];190.0652:c1([C])[c]c(c([c][c]1)C(=Nc([c])[c])[O])F;192.0625:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2[c]1;193.0694:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2[c]1;195.0748:c1([c][c][c]c([c]1)-n([c])[c][n])C([C])([C])C#N;196.0765:c1([c][c][c]c([c]1)-n([c])[c][n])C([C])([C])C#N;197.0798:c1([c]c([c][c][c]1)N=C([c])[O])C([C])([C])C#N;198.0772:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)N=[C][O];199.075:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)N=[C][O];200.0924:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)N=[C][O];201.1005:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)N=[C][O];202.0603:[c]1[c][c]nc(c1[N](c2[c]nn([C])[c]2)=O)[n];202.1046:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)N=[C][O];203.0578:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2[c]1;204.0573:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2[c]1;206.073:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2[c]1;207.0752:[c]1[c]n([c]n1)-c2[c]c([c][c][c]2)C([C])([C])C#N;209.0747:c1([c]c([c][c][c]1)N=C([c][c])[O])C([C])([C])C#N;210.0838:[c]1[c][c]n2[c][c]nc2c1[N]c3[c]nn([C])[c]3;211.0887:[c]1[c][c]n2[c][c]nc2c1[N]c3[c]nn([C])[c]3;212.0902:[c]1[c][c]n2[c][c]nc2c1[N]c3[c]nn([C])[c]3;213.0954:[c]1[c][c]n2[c][c]nc2c1[N]c3[c]nn([C])[c]3;214.0803:[c]1[c][c]n2[c][c]nc2c1[N](c3[c]nn[c]3)=O;215.0521:C(#Cc1[c]c(c([c]c1[C])F)C(=[N])[O])[c][c][n];215.1:[c]1[c][c]n2[c][c]nc2c1[N](c([c])[c]n[C])=O;216.0707:C(#Cc1[c]c(c([c]c1[C])F)C(=[N])[O])[c][c][n];217.0766:C(#Cc1[c]c(c([c]c1[C])F)C(=[N])[O])[c][c][n];218.0936:[c]1[c][c]nc(c1[N](c2[c]nn([C])[c]2)=O)n[c];219.0699:c1([C])[c]n([c]n1)-[c][c]c([c])N=C([c][c]F)[O];221.0782:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)[N])C([C])([C])C#N;222.0738:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1N=O;223.0864:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)[N])C([C])([C])C#N;224.0956:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)[N])C([C])([C])C#N;225.1012:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)[N])C([C])([C])C#N;226.1022:[c]1[c][c]n2c([C])[c]nc2c1[N]c3[c]nn([C])[c]3;227.0718:[c]1[c][c]n2[c][c]nc2c1[N](c3[c]nn([C])[c]3)=O;228.0908:[c]1[c][c]n2[c][c]nc2c1[N](c3[c]nn([C])[c]3)=O;229.0778:c1([c]c([c][c][c]1)N=C([c][c]F)[O])C([C])([C])C#N;230.077:c1([c]c([c][c][c]1)N=C([c][c]F)[O])C([C])([C])C#N;231.0805:c1([c]c([c][c][c]1)N=C([c][c]F)[O])C([C])([C])C#N;232.0809:c1([C])[c]n([c]n1)-[c][c][c]N=C(c([c])c([c])F)[O];234.0599:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1N=O;235.0703:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1N=O;236.0777:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1N=O;237.0817:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c([c])[c]n[C])=O;238.0879:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c([c])[c]n[C])=O;239.0992:c1([C])[c]n([c]n1)-c2[c]c([c]c([c]2)N=[C][O])[C]([C])[C];240.1209:c1([C])[c]n([c]n1)-c2[c]c([c]c([c]2)N=[C][O])[C]([C])[C];241.0819:[c]1[c][c]n2c([C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;242.0739:c1([c]c([c][c][c]1)N=C([c]c([c])F)[O])C([C])([C])C#N;243.0847:c1([c]c([c][c][c]1)N=C([c]c([c])F)[O])C([C])([C])C#N;244.0864:c1([c]c([c][c][c]1)N=C([c]c([c])F)[O])C([C])([C])C#N;246.071:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2[c]1;247.0674:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2[c]1;248.0734:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2[c]1;249.0815:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2[c]1;250.0861:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2[c]1;251.0937:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;252.0915:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;253.0964:[c]1[c][c]n2c(C#[C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;254.0701:C(#Cc1[c]c(c([c]c1[C])F)C(=[N])[O])c2[c]n[c]n2[c];255.0771:[c]1[c][c]n2c(C#C[c]c([C])[c][c]F)[c]nc2c1N=O;256.0824:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)N=C([c]c([c])F)[O];257.0879:c1([C])[c]n([c]n1)-c2[c][c][c]c([c]2)N=C([c]c([c])F)[O];259.072:[c]1[c][c]n2c(C#C[c][c])[c]nc2c1[N]c3[c]nn([C])[c]3;260.0737:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2c1[N](c([c][n])[c])=O;261.0799:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2c1[N](c([c][n])[c])=O;262.0828:[c]1[c][c]n2c(C#C[c][c])[c]nc2c1[N](c3[c]nn[c]3)=O;263.0893:[c]1[c][c]n2c(C#C[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;264.0923:[c]1[c][c]n2c(C#C[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;265.0994:[c]1[c][c]n2c(C#C[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;266.0889:[c]1[c][c]n2c(C#C[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;267.0993:[c]([C])[c]c([c]C(=Nc1[c]c([c][c][c]1)C([C])([C])C#N)[O])F;268.0884:[c]1[c][c]n2c(C#Cc([c])c([C])[c][c]F)[c]nc2c1N=O;269.0923:c1([C])[c]c(c([c][c]1)C(=N[c][c][c]-n2[c]c([C])n[c]2)[O])F;270.1034:[c]([C])[c]c([c]C(=Nc1[c]c([c][c][c]1)C([C])([C])C#N)[O])F;272.0696:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1[N](c([c])[c])=O;273.0726:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1[N](c([c][n])[c])=O;274.0778:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2c1[N](c3[c]nn[c]3)=O;275.0852:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2c1[N](c3[c]nn[c]3)=O;276.0933:[c]1[c][c]n2c(C#C[c][c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;277.0955:[c]1[c][c]n2c(C#C[c][c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;278.1006:[c]1[c][c]n2c(C#C[c][c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;279.0861:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1N=O;280.0933:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1N=O;281.0894:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1N=O;282.0973:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1N=O;283.0957:c1([c]c([c]c([c]1)-n[c][n])N=C([c]c([c])F)[O])C([C])([C])C#N;286.0796:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1[N](c([c][n])[c])=O;287.0851:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1[N](c3[c]nn[c]3)=O;288.093:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1[N](c3[c]nn[c]3)=O;289.0978:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1[N](c3[c]nn[c]3)=O;290.1005:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;291.099:[c]1[c][c]n2c(C#C[c][c][C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;292.0919:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2[c]1;293.0918:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2[c]1;294.0949:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2[c]1;295.0992:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)N=C([c][c]F)[O])C([C])([C])C#N;296.0973:[c]1[c]n([c]n1)-c2[c]c([c]c([c]2)N=C([c][c]F)[O])C([C])([C])C#N;297.0982:C(#C[c]c([C])[c][c]F)c1[c]nc([c][N](c2[c]nn([C])[c]2)=O)n1;300.0913:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1[N](c3[c]nn[c]3)=O;301.0922:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1[N](c3[c]nn[c]3)=O;302.0974:[c]1[c][c]n2c(C#Cc([c])c([C])[c])[c]nc2c1[N](c3[c]nn[c]3)=O;303.102:[c]1[c][c]n2c(C#Cc([c])[c][C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;304.1029:c1([C])[c]c(c([c]c1[C])C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])F;305.0997:c1([C])[c]c(c([c][c]1)C(=Nc2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O])F;306.095:c1([C])[c]c(c([c][c]1)C(=Nc2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O])F;307.1064:c1([C])[c]c(c([c][c]1)C(=Nc2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O])F;308.1034:c1([C])[c]c(c([c][c]1)C(=Nc2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O])F;309.1104:c1([C])[c]n([c]n1)-c2[c]c([c]c([c]2)N=C([c][c]F)[O])C([C])([C])C#N;310.0921:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2c1N=O;311.0905:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2c1N=O;314.0942:[c]1[c][c]n2c(C#Cc([c][c])[c][C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;315.1041:[c]1[c][c]n2c(C#Cc([c][c])[c][C])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;316.1061:[C]#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O];317.1172:[C]#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O];318.1176:[C]#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O];319.1176:[C]#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O];320.1152:c1([C])[c]c(c([c]c1[C])C(=Nc2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O])F;321.1073:[c]1[c][c]n2c(C#C[c]c([C])[c][c]F)[c]nc2c1[N](c3[c]nn[c]3)=O;322.1092:c1([C])[c]n([c]n1)-c2[c]c([c]c([c]2)N=C([c]c([c])F)[O])C([C])([C])C#N;323.0949:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1N=O;324.0995:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1N=O;325.0995:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1N=O;327.1041:[c]1[c][c]n2c(C#Cc([c][c])c([C])[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;328.1088:[c]1[c][c]n2c(C#Cc([c][c])c([C])[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;329.1154:[c]1[c][c]n2c(C#Cc([c][c])c([C])[c])[c]nc2c1[N](c3[c]nn([C])[c]3)=O;330.1216:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])[c];331.1159:[C]#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O];332.1218:[C]#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O];333.1123:[C]#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O];334.1128:[c]1[c][c]n2c(C#C[c]c([C])[c][c]F)[c]nc2c1[N](c3[c]nn([C])[c]3)=O;335.1062:[c]1[c][c]n2c(C#C[c]c([C])[c][c]F)[c]nc2c1[N](c3[c]nn([C])[c]3)=O;336.1124:[c]1[c][c]n2c(C#C[c]c([C])[c][c]F)[c]nc2c1[N](c3[c]nn([C])[c]3)=O;337.1032:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c])[O])[c]nc2c1N=O;339.1054:[c]1[c][c]n2c(C#Cc3[c][c][c][c]c3[C])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;340.104:[c]1[c][c]n2c(C#Cc3[c][c][c][c]c3[C])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;341.1079:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])[c][c];342.1123:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;343.1181:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;344.1284:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;345.1296:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;346.1315:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N]c4[c]nn([C])[c]4;347.1293:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N](c4[c]nn[c]4)=O;348.11:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N](c4[c]nn[c]4)=O;349.1106:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c])[O])[c]nc2c1N=O;350.1131:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c])[O])[c]nc2c1N=O;351.1158:C(#Cc1[c]c(c([c]c1[C])F)[C][O])c2[c]nc([c][N](c3[c]nn([C])[c]3)=O)n2;352.1142:C(#Cc1[c]c(c([c]c1[C])F)[C][O])c2[c]nc([c][N](c3[c]nn([C])[c]3)=O)n2;353.1125:C(#Cc1[c]c(c([c]c1[C])F)[C][O])c2[c]nc([c][N](c3[c]nn([C])[c]3)=O)n2;354.1192:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c][c][c]c([c]2)-n3[c]c([C])n[c]3)[O])[c][c];355.1219:c1([C])[c]c(c([c][c]1)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)F;356.1301:c1([C])[c]c(c([c][c]1)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)F;357.1352:c1([C])[c]c(c([c][c]1)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)F;358.1407:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])[c][c][n];359.1295:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N](c4[c]nn([C])[c]4)=O;360.1169:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N](c4[c]nn([C])[c]4)=O;361.1214:[c]1[c][c]n2c(C#Cc3[c][c]c([c]c3[C])F)[c]nc2c1[N](c4[c]nn([C])[c]4)=O;362.1126:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N]([c][c][n])=O;363.1125:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N]([c][c][n])=O;364.1209:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N]([c][c][n])=O;365.1194:C(#Cc1[c]c(c([c]c1[C])F)C(=[N])[O])c2[c]nc([c][N](c3[c]nn([C])[c]3)=O)n2;366.1309:c1([C])[c][c]c([c]c1[C])C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O];367.1236:c1([C])[c]c(c([c]c1[C])[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)F;368.1263:c1([C])[c]c(c([c]c1[C])[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)F;369.13:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])[C][O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;370.1137:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;371.1252:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;372.1233:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;373.127:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;374.1243:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2c1[N]c4[c]nn([C])[c]4;375.1234:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2c1[N](c4[c]nn[c]4)=O;376.1119:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2c1[N](c4[c]nn[c]4)=O;377.1263:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2c1[N](c4[c]nn[c]4)=O;378.1257:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N]([c][c]n[C])=O;379.1293:[C]#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N;380.1313:[C]#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N;381.131:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])c3[c]n[c]n3;382.1254:[C]#Cc1[c]c(c([c][c]1)F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O];383.1402:[C]#Cc1[c]c(c([c][c]1)F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O];384.1287:[C]#Cc1[c]c(c([c][c]1)F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O];385.1325:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=[N])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;386.1447:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=[N])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;387.1292:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=[N])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;388.1233:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N](c4[c]nn[c]4)=O;389.1209:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N](c4[c]nn[c]4)=O;390.1374:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;391.1316:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C][O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;392.1406:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N](c([c])[c]n[C])=O;393.1283:C(#C[c][c][c]C(=Nc1[c]c([c]c([c]1)-n2[c]c([C])n[c]2)C([C])([C])C#N)[O])c3[c]n[c]n3;394.1447:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[c];395.1328:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])c3[c]n[c]n3[c];396.1383:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])c3[c]n[c]n3[c];397.1438:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])c3[c]n[c]n3[c];398.1422:[C]#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O];399.142:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=N[c])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;400.1317:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=N[c])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;401.1241:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c])[O])[c]nc2c1[N](c4[c]nn[c]4)=O;402.1251:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;403.1323:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;404.1317:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=[N])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;407.1323:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])c3[c]n[c]n3[c][c];408.1349:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])c3[c]n[c]n3[c][c];409.1331:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c][c][c]2)C([C])([C])C#N)[O])c3[c]n[c]n3[c][c];410.1422:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])[c];411.1389:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=N[c][c])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;412.1567:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])[c];413.1478:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=N[c][c])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;414.1178:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;415.1366:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;416.1338:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;417.1368:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;418.1458:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[c][c][n];419.1454:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[c][c][n];420.1441:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[c][c][n];421.1479:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c][c]-n4[c]c([C])n[c]4)[O])[c]nc2[c]1;422.1414:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c][c]-n4[c]c([C])n[c]4)[O])[c]nc2[c]1;423.1529:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])[c][c];424.1532:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])[c][c];425.1448:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc([c])[c])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;426.1535:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c][c]C([C])([C])C#N)[O])[c]nc2c1N=O;427.1385:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;428.1376:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;429.1381:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;430.1414:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;431.1503:[c][c][c]n1c(C#C[c][c][c]C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])[c]n[c]1;432.1468:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2[c]1;433.1457:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2[c]1;434.1423:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2[c]1;435.1535:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2[c]1;436.1459:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c]c([c])-n4[c]c([C])n[c]4)[O])[c]nc2[c]1;437.1532:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])[c][c][n];438.1471:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c][c]C([C])([C])C#N)[c])[O])[c]nc2c1N=O;439.1624:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])[c][c][n];440.1539:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;441.1396:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;442.14:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;443.1427:[c]1[c][c]n2c(C#C[c][c][c]C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2[c]1;444.1511:[c]1[c][c]n2c(C#C[c][c][c]C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2[c]1;445.1589:[c]1[c][c]n2c(C#C[c][c][c]C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2[c]1;446.1523:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2[c]1;447.148:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2[c]1;448.1523:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2[c]1;449.1463:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2[c]1;450.1602:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2[c]1;451.1631:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)[C]([C])[C])[O])c4[c]n[c]n4[c];452.152:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c][c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;453.1504:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c][c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;454.138:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c][c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;455.1453:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c][c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;456.1494:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c][c]-[n])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;457.1559:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)c4[c]n[c]n4[c];458.1538:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)c4[c]n[c]n4[c];459.1573:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)c4[c]n[c]n4[c];460.1569:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n[c])C([C])([C])C#N)[O])[c]nc2[c]1;461.1531:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n[c])C([C])([C])C#N)[O])[c]nc2[c]1;462.1542:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n[c])C([C])([C])C#N)[O])[c]nc2[c]1;463.1421:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1N=O;464.1589:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1N=O;465.1541:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1N=O;466.1715:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1N=O;467.1469:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c][c][c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;468.1454:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c][c]-[n])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;469.1559:C(#Cc1[c]c(c([c]c1[C])F)C(=N[c][c][c]C([C])([C])C#N)[O])c2[c]nc([c][N](c3[c]nn([C])[c]3)=O)n2;470.1566:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)c4[c]n[c]n4[c][c];471.1637:C(#Cc1[c]c(c([c]c1[C])F)[C]=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)c4[c]n[c]n4[c][c];472.1518:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n([c])[c])C([C])([C])C#N)[O])[c]nc2[c]1;473.1558:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n([c])[c])C([C])([C])C#N)[O])[c]nc2[c]1;474.1689:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n([c])[c])C([C])([C])C#N)[O])[c]nc2[c]1;475.1686:[c]1[c][c]n2c(C#C[c][c]c([c]F)C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2[c]1;476.1699:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])c4[c]n[c]n4[c];477.1506:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c][c][c]4)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;478.1738:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c][c][c]4)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;479.1712:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c][c][c]4)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;480.1709:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c][c][c]4)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;481.1615:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c][c][c]4)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;482.1587:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c][c]-n4[c]c([C])n[c]4)[O])[c]nc2c1[N]([c][c][n])=O;483.1591:[c][c][c]n1c(C#Cc2[c]c(c([c]c2[C])F)[C]=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[c]n[c]1;484.1652:[c][c][c]n1c(C#Cc2[c]c(c([c]c2[C])F)[C]=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[c]n[c]1;486.1659:[c]1[c][c]n2c(C#C[c][c]c(c([c])F)C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2[c]1;487.1723:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)[C]([C])[C])[O])[c]nc2[c]1;488.1732:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)[C]([C])[C])[O])[c]nc2[c]1;489.1786:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)[C]([C])[C])[O])[c]nc2[c]1;490.1656:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c])=O;491.1645:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c])=O;492.1615:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n[c])C([C])([C])C#N)[O])[c]nc2c1N=O;493.1758:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c][c]C([C])([C])C#N)[O])[c]nc2c1[N](c4[c]nn[c]4)=O;494.1634:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c][c]C([C])([C])C#N)[O])[c]nc2c1[N](c4[c]nn[c]4)=O;495.1594:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2[c]1;496.1635:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2[c]1;498.1674:[c]1[c][c]n2c(C#Cc3[c]c(c([c][c]3)F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2[c]1;499.169:[c]1[c][c]n2c(C#Cc3[c]c(c([c][c]3)F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2[c]1;500.1718:[c]1[c][c]n2c(C#Cc3[c]c(c([c][c]3)F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2[c]1;501.1776:[c]1[c][c]n2c(C#Cc3[c]c(c([c][c]3)F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2[c]1;502.1848:[c]1[c][c]n2c(C#Cc3[c]c(c([c][c]3)F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2[c]1;503.1782:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c][n])=O;504.1745:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c][n])=O;505.1832:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c][n])=O;506.1731:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c][n])=O;507.1747:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c][c]C([C])([C])C#N)[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;508.1685:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c][c]-n4[c]c([C])n[c]4)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;509.1735:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=N[c][c][c]-n4[c]c([C])n[c]4)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;511.1709:[c]1[c][c]n2c(C#C[c][c][c]C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c([c])[c])=O;512.1664:[c]1[c][c]n2c(C#C[c][c][c]C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c([c])[c])=O;513.1754:[c]1[c][c]n2c(C#Cc([c][c]C(=Nc3[c]c([c][c][c]3)C([C])([C])C#N)[O])c([C])[c])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;514.1829:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2[c]1;515.1918:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2[c]1;516.1935:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2[c]1;517.1871:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c([c][n])[c])=O;518.1754:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)[C]([C])[C])[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;519.1965:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)[C]([C])[C])[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;520.1885:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)[C]([C])[C])[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;521.1782:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c][c]C([C])([C])C#N)[c])[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;525.1746:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;526.181:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[c]nc2c1[N](c5[c]nn([C])[c]5)=O;527.1844:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[c]nc2c1[N](c5[c]nn([C])[c]5)=O;528.1895:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[c]nc2c1[N](c5[c]nn([C])[c]5)=O;529.1929:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[c]nc2c1[N](c5[c]nn([C])[c]5)=O;530.1732:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;531.1943:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;532.1587:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c]c([c])-n4[c]c([C])n[c]4)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;533.1987:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;534.1725:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c][c]-n4[c]c([C])n[c]4)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;537.1719:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2c1[N]([c])=O;538.183:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2c1[N](c6[c]nn([C])[c]6)=O;539.1908:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[c]nc2c1[N](c6[c]nn([C])[c]6)=O;540.1981:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[c]nc2c1[N](c6[c]nn([C])[c]6)=O;541.1979:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[c]nc2c1[N](c6[c]nn([C])[c]6)=O;542.2073:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[c]nc2c1[N](c6[c]nn([C])[c]6)=O;543.2136:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[c]nc2c1[N](c6[c]nn([C])[c]6)=O;544.1955:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2c1[N](c6[c]nn[c]6)=O;545.1906:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;546.2021:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;547.2112:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c][c][c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;548.192:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c]c([c])-n4[c]c([C])n[c]4)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;549.1968:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc([c])[c]c([c])-n4[c]c([C])n[c]4)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;550.1862:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c])=O;551.1768:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c])=O;552.1827:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c])=O;553.1898:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c])=O;554.1947:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c])=O;555.2051:[c]1[c][c]n2c(C#C[c][c][c]C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;556.2106:[c]1[c][c]n2c(C#C[c][c][c]C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;557.1929:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2c1[N]([c])=O;558.1777:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2c1[N](c6[c]nn([C])[c]6)=O;559.1867:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c][c][c]c([c]4)-n5[c]c([C])n[c]5)[O])[c]nc2c1[N](c6[c]nn([C])[c]6)=O;560.1783:[c]1[c][c]n2c(C#C[c][c]c(c([c])F)C(=Nc3[c]c([c]c([c]3)-n[c][n])C([C])([C])C#N)[O])[c]nc2c1[N](c4[c]nn([C])[c]4)=O;564.1805:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c][n])=O;565.1957:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c][n])=O;566.2068:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c][n])=O;567.2051:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c][n])=O;568.2096:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c][n])=O;569.213:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N]([c][c][n])=O;570.2029:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2c1[N]([c][c])=O;572.183:[c]1[c][c]n2c(C#C[c][c]c([c]F)C(=Nc3[c]c([c]c([c]3)-n4[c]c([C])n[c]4)C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn[c]5)=O;574.2076:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)C(=Nc4[c]c([c]c([c]4)-n[c])C([C])([C])C#N)[O])[c]nc2c1[N](c5[c]nn([C])[c]5)=O;575.2056:C(#Cc1[c]c(c([c]c1[C])F)C(=Nc2[c]c([c]c([c]2)-n3[c]c([C])n[c]3)C([C])([C])C#N)[O])c4[c]nc([c][N](c5[c]nn[c]5)=O)n4;577.1925:[c]1[c][c]n2c(C#Cc3[c]c([c][c]c3[C])C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2c1[N](c([c][n])[c])=O;578.1933:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N](c([c][n])[c])=O;579.2016:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N](c([c][n])[c])=O;580.1915:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N](c([c][n])[c])=O;581.2183:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)[C]([C])[C])[c]nc2c1[N](c6[c]nn([C])[c]6)=O;582.2243:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)[C]([C])[C])[c]nc2c1[N](c6[c]nn([C])[c]6)=O;583.2294:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)[C]([C])[C])[c]nc2c1[N](c6[c]nn([C])[c]6)=O;592.2005:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N](c6[c]nn[c]6)=O;593.205:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N](c6[c]nn[c]6)=O;594.2151:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N](c6[c]nn[c]6)=O;595.2194:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N](c6[c]nn[c]6)=O;596.2244:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N](c6[c]nn[c]6)=O;597.2219:[c]1[c][c]n2c(C#Cc3[c]c(c([c][c]3)F)C(=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[O])[c]nc2c1[N](c6[c]nn[c]6)=O;610.2563:[c]1[c][c]n2c(C#Cc3[c]c(c([c]c3[C])F)[C]=Nc4[c]c([c]c([c]4)-n5[c]c([C])n[c]5)C([C])([C])C#N)[c]nc2c1[N](c6[c]nn([C])[c]6)=O","627.2506494200002","BT00009","C35H30FN9O2","102.0346:[C4H2FNO+2H]+H+;103.034:[C6H2N2]+H+;104.0437:[C6H4N2]+;105.0456:[C6H6N2-H]+;106.0545:[C6H6N2]+;107.061:[C6H6N2]+H+;108.0599:[C6H6N2+H]+H+;109.0454:[C7H5F]+H+;110.0689:[C5H6N3+H]+H+;116.0463:[C7H4N2]+;117.0462:[C7H4N2]+H+;118.0527:[C7H4N2+H]+H+;119.0607:[C7H4N2+2H]+H+;120.0562:[C7H7N2]+H+;121.0567:[C8H5F]+H+;123.0566:[C8H5F+2H]+H+;126.0376:[C6H5FNO]+;127.0502:[C6H5FNO]+H+;128.0569:[C6H5FNO+H]+H+;129.0541:[C8H4N2]+H+;130.0509:[C8H4N2+H]+H+;131.0608:[C8H4N2+2H]+H+;132.0591:[C8H7N2]+H+;133.0588:[C7H6N3]+H+;134.0718:[C8H7N2+2H]+H+;135.0755:[C7H8N3]+H+;137.0392:[C8H6FO]+;138.0437:[C8H6FO]+H+;140.0544:[C8H6FO+2H]+H+;141.0655:[C10H9N-2H]+;142.0626:[C10H9N-H]+;143.0551:[C9H4N2+2H]+H+;144.0616:[C9H8N2]+;145.0563:[C10H5F]+H+;146.0695:[C8H7N3]+H+;147.0725:[C10H5F+2H]+H+;148.0759:[C8H8N2O]+;149.0475:[C7H5N3O+H]+H+;150.0384:[C8H6FNO-H]+;151.053:[C8H6FNO]+;152.0532:[C8H6FNO]+H+;153.0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nf_output/8_output_file.graphml 0000644 0000000 0000000 00000027356 14745633230 015765 0 ustar root root
1.0,0.9774973327632146,0.9725584711695852,0.9676008054316424,0.9317441928643933,0.9230748939000428,0.9091598463929864
InChI=1S/C35H30FN9O2/c1-22-10-31(36)30(34(47)42-25-12-24(35(2,3)20-37)13-29(14-25)44-18-27(19-46)39-21-44)11-23(22)7-8-28-16-38-33-32(6-5-9-45(28)33)41-26-15-40-43(4)17-26/h5-6,9-18,21,41,46H,19H2,1-4H3,(H,42,47),InChI=1S/C35H30FN9O2/c1-22-10-31(36)30(34(47)42-26-12-25(35(3,19-37)20-46)13-29(14-26)44-17-23(2)39-21-44)11-24(22)7-8-28-16-38-33-32(6-5-9-45(28)33)41-27-15-40-43(4)18-27/h5-6,9-18,21,41,46H,20H2,1-4H3,(H,42,47),InChI=1S/C35H30FN9O2/c1-22-11-31(36)30(34(46)45(47)29-14-25(35(3,4)20-37)13-28(15-29)43-18-23(2)39-21-43)12-24(22)8-9-27-17-38-33-32(7-6-10-44(27)33)41-26-16-40-42(5)19-26/h6-7,10-19,21,41,47H,1-5H3,InChI=1S/C35H30FN9O2/c1-22-17-44(21-39-22)29-13-25(35(2,3)20-37)12-26(14-29)42-34(47)30-10-23(24(19-46)11-31(30)36)7-8-28-16-38-33-32(6-5-9-45(28)33)41-27-15-40-43(4)18-27/h5-6,9-18,21,41,46H,19H2,1-4H3,(H,42,47),InChI=1S/C35H30FN9O2/c1-22-11-31(36)30(34(46)41-26-13-25(35(3,4)20-37)14-28(15-26)43-18-23(2)39-21-43)12-24(22)8-9-27-16-38-33-32(7-6-10-44(27)33)45(47)29-17-40-42(5)19-29/h6-7,10-19,21,45H,1-5H3,(H,41,46),InChI=1S/C35H30FN9O2/c1-21-17-44(20-39-21)28-13-24(35(3,4)19-37)12-25(14-28)42-34(47)29-11-23(22(2)32(46)31(29)36)8-9-27-16-38-33-30(7-6-10-45(27)33)41-26-15-40-43(5)18-26/h6-7,10-18,20,41,46H,1-5H3,(H,42,47),InChI=1S/C35H30FN9O2/c1-21-11-29(36)31(34(47)42-24-12-23(35(3,4)19-37)13-27(14-24)44-17-22(2)39-20-44)32(46)28(21)9-8-26-16-38-33-30(7-6-10-45(26)33)41-25-15-40-43(5)18-25/h6-7,10-18,20,41,46H,1-5H3,(H,42,47)
627.2506494200002,627.2506494200002,627.2506494200002,627.2506494200002,627.2506494200002,627.2506494200002,627.2506494200002
BT00001,BT00004,BT00003,BT00002,BT00009,BT00005,BT00006
C35H30FN9O2,C35H30FN9O2,C35H30FN9O2,C35H30FN9O2,C35H30FN9O2,C35H30FN9O2,C35H30FN9O2
Pyridine alkaloids,Pyridine alkaloids,Pyridine alkaloids,Pyridine alkaloids,Pyridine alkaloids,Pyridine alkaloids,Pyridine alkaloids
FC1=CC(C)=C(C#CC2=CN=C3N2C=CC=C3NC4=CN(C)N=C4)C=C1C(NC5=CC(N6C=NC(CO)=C6)=CC(C(C)(C)C#N)=C5)=O,FC1=CC(C)=C(C#CC2=CN=C3N2C=CC=C3NC4=CN(C)N=C4)C=C1C(NC5=CC(N6C=NC(C)=C6)=CC(C(C)(CO)C#N)=C5)=O,FC1=CC(C)=C(C#CC2=CN=C3N2C=CC=C3NC4=CN(C)N=C4)C=C1C(N(C5=CC(N6C=NC(C)=C6)=CC(C(C)(C)C#N)=C5)O)=O,FC1=CC(CO)=C(C#CC2=CN=C3N2C=CC=C3NC4=CN(C)N=C4)C=C1C(NC5=CC(N6C=NC(C)=C6)=CC(C(C)(C)C#N)=C5)=O,FC1=CC(C)=C(C#CC2=CN=C3N2C=CC=C3[NH+](C4=CN(C)N=C4)[O-])C=C1C(NC5=CC(N6C=NC(C)=C6)=CC(C(C)(C)C#N)=C5)=O,FC1=C(C(C)=C(C#CC2=CN=C3N2C=CC=C3NC4=CN(C)N=C4)C=C1C(NC5=CC(N6C=NC(C)=C6)=CC(C(C)(C)C#N)=C5)=O)O,FC1=CC(C)=C(C#CC2=CN=C3N2C=CC=C3NC4=CN(C)N=C4)C(=C1C(NC5=CC(N6C=NC(C)=C6)=CC(C(C)(C)C#N)=C5)=O)O
1502,1502,1502,1502,1502,1502,1502
nan,nan,nan,nan,nan,nan,nan
1.0,0.9910440569848576,0.9883828795966068,0.9839602539620768,0.9718825736687144,0.944739980391763,0.9301100795562828
InChI=1S/C35H30FN9O2/c1-22-17-44(21-39-22)29-13-25(35(2,3)20-37)12-26(14-29)42-34(47)30-10-23(24(19-46)11-31(30)36)7-8-28-16-38-33-32(6-5-9-45(28)33)41-27-15-40-43(4)18-27/h5-6,9-18,21,41,46H,19H2,1-4H3,(H,42,47),InChI=1S/C35H30FN9O2/c1-21-11-29(36)31(34(47)42-24-12-23(35(3,4)19-37)13-27(14-24)44-17-22(2)39-20-44)32(46)28(21)9-8-26-16-38-33-30(7-6-10-45(26)33)41-25-15-40-43(5)18-25/h6-7,10-18,20,41,46H,1-5H3,(H,42,47),InChI=1S/C35H30FN9O2/c1-22-10-31(36)30(34(47)42-25-12-24(35(2,3)20-37)13-29(14-25)44-18-27(19-46)39-21-44)11-23(22)7-8-28-16-38-33-32(6-5-9-45(28)33)41-26-15-40-43(4)17-26/h5-6,9-18,21,41,46H,19H2,1-4H3,(H,42,47),InChI=1S/C35H30FN9O2/c1-21-17-44(20-39-21)28-13-24(35(3,4)19-37)12-25(14-28)42-34(47)29-11-23(22(2)32(46)31(29)36)8-9-27-16-38-33-30(7-6-10-45(27)33)41-26-15-40-43(5)18-26/h6-7,10-18,20,41,46H,1-5H3,(H,42,47),InChI=1S/C35H30FN9O2/c1-22-11-31(36)30(34(46)45(47)29-14-25(35(3,4)20-37)13-28(15-29)43-18-23(2)39-21-43)12-24(22)8-9-27-17-38-33-32(7-6-10-44(27)33)41-26-16-40-42(5)19-26/h6-7,10-19,21,41,47H,1-5H3,InChI=1S/C35H30FN9O2/c1-22-10-31(36)30(34(47)42-26-12-25(35(3,19-37)20-46)13-29(14-26)44-17-23(2)39-21-44)11-24(22)7-8-28-16-38-33-32(6-5-9-45(28)33)41-27-15-40-43(4)18-27/h5-6,9-18,21,41,46H,20H2,1-4H3,(H,42,47),InChI=1S/C35H30FN9O2/c1-22-11-31(36)30(34(46)41-26-13-25(35(3,4)20-37)14-28(15-26)43-18-23(2)39-21-43)12-24(22)8-9-27-16-38-33-32(7-6-10-44(27)33)45(47)29-17-40-42(5)19-29/h6-7,10-19,21,45H,1-5H3,(H,41,46)
627.2506494200002,627.2506494200002,627.2506494200002,627.2506494200002,627.2506494200002,627.2506494200002,627.2506494200002
BT00002,BT00006,BT00001,BT00005,BT00003,BT00004,BT00009
C35H30FN9O2,C35H30FN9O2,C35H30FN9O2,C35H30FN9O2,C35H30FN9O2,C35H30FN9O2,C35H30FN9O2
Pyridine alkaloids,Pyridine alkaloids,Pyridine alkaloids,Pyridine alkaloids,Pyridine alkaloids,Pyridine alkaloids,Pyridine alkaloids
FC1=CC(CO)=C(C#CC2=CN=C3N2C=CC=C3NC4=CN(C)N=C4)C=C1C(NC5=CC(N6C=NC(C)=C6)=CC(C(C)(C)C#N)=C5)=O,FC1=CC(C)=C(C#CC2=CN=C3N2C=CC=C3NC4=CN(C)N=C4)C(=C1C(NC5=CC(N6C=NC(C)=C6)=CC(C(C)(C)C#N)=C5)=O)O,FC1=CC(C)=C(C#CC2=CN=C3N2C=CC=C3NC4=CN(C)N=C4)C=C1C(NC5=CC(N6C=NC(CO)=C6)=CC(C(C)(C)C#N)=C5)=O,FC1=C(C(C)=C(C#CC2=CN=C3N2C=CC=C3NC4=CN(C)N=C4)C=C1C(NC5=CC(N6C=NC(C)=C6)=CC(C(C)(C)C#N)=C5)=O)O,FC1=CC(C)=C(C#CC2=CN=C3N2C=CC=C3NC4=CN(C)N=C4)C=C1C(N(C5=CC(N6C=NC(C)=C6)=CC(C(C)(C)C#N)=C5)O)=O,FC1=CC(C)=C(C#CC2=CN=C3N2C=CC=C3NC4=CN(C)N=C4)C=C1C(NC5=CC(N6C=NC(C)=C6)=CC(C(C)(CO)C#N)=C5)=O,FC1=CC(C)=C(C#CC2=CN=C3N2C=CC=C3[NH+](C4=CN(C)N=C4)[O-])C=C1C(NC5=CC(N6C=NC(C)=C6)=CC(C(C)(C)C#N)=C5)=O
1060,1060,1060,1060,1060,1060,1060
1.0,0.01426731551387998,0.01456242596215614,0.014179812972179906,0.010047917683825451,0.014419740538122023,0.013848343690189922
1.0
InChI=1S/C35H30FN9O/c1-22-11-31(36)30(34(46)42-26-13-25(35(3,4)20-37)14-29(15-26)44-18-23(2)39-21-44)12-24(22)8-9-28-17-38-33-32(7-6-10-45(28)33)41-27-16-40-43(5)19-27/h6-7,10-19,21,41H,1-5H3,(H,42,46)
611.2557348
KF1601
C35H30FN9O
Pyridine alkaloids
CN1C=C(NC2=CC=CN3C(=CN=C23)C#CC2=C(C)C=C(F)C(=C2)C(=O)NC2=CC(=CC(=C2)N2C=NC(C)=C2)C(C)(C)C#N)C=N1
1647
1.0
1.0,0.992963244548559,0.9897207222546082,0.9468248392213704,0.9037230467413312,0.8941163231459202,0.8825681238500949
InChI=1S/C35H30FN9O2/c1-22-10-31(36)30(34(47)42-25-12-24(35(2,3)20-37)13-29(14-25)44-18-27(19-46)39-21-44)11-23(22)7-8-28-16-38-33-32(6-5-9-45(28)33)41-26-15-40-43(4)17-26/h5-6,9-18,21,41,46H,19H2,1-4H3,(H,42,47),InChI=1S/C35H30FN9O2/c1-22-10-31(36)30(34(47)42-26-12-25(35(3,19-37)20-46)13-29(14-26)44-17-23(2)39-21-44)11-24(22)7-8-28-16-38-33-32(6-5-9-45(28)33)41-27-15-40-43(4)18-27/h5-6,9-18,21,41,46H,20H2,1-4H3,(H,42,47),InChI=1S/C35H30FN9O2/c1-22-11-31(36)30(34(46)45(47)29-14-25(35(3,4)20-37)13-28(15-29)43-18-23(2)39-21-43)12-24(22)8-9-27-17-38-33-32(7-6-10-44(27)33)41-26-16-40-42(5)19-26/h6-7,10-19,21,41,47H,1-5H3,InChI=1S/C35H30FN9O2/c1-22-17-44(21-39-22)29-13-25(35(2,3)20-37)12-26(14-29)42-34(47)30-10-23(24(19-46)11-31(30)36)7-8-28-16-38-33-32(6-5-9-45(28)33)41-27-15-40-43(4)18-27/h5-6,9-18,21,41,46H,19H2,1-4H3,(H,42,47),InChI=1S/C35H30FN9O2/c1-22-11-31(36)30(34(46)41-26-13-25(35(3,4)20-37)14-28(15-26)43-18-23(2)39-21-43)12-24(22)8-9-27-16-38-33-32(7-6-10-44(27)33)45(47)29-17-40-42(5)19-29/h6-7,10-19,21,45H,1-5H3,(H,41,46),InChI=1S/C35H30FN9O2/c1-21-11-29(36)31(34(47)42-24-12-23(35(3,4)19-37)13-27(14-24)44-17-22(2)39-20-44)32(46)28(21)9-8-26-16-38-33-30(7-6-10-45(26)33)41-25-15-40-43(5)18-25/h6-7,10-18,20,41,46H,1-5H3,(H,42,47),InChI=1S/C35H30FN9O2/c1-21-17-44(20-39-21)28-13-24(35(3,4)19-37)12-25(14-28)42-34(47)29-11-23(22(2)32(46)31(29)36)8-9-27-16-38-33-30(7-6-10-45(27)33)41-26-15-40-43(5)18-26/h6-7,10-18,20,41,46H,1-5H3,(H,42,47)
627.2506494200002,627.2506494200002,627.2506494200002,627.2506494200002,627.2506494200002,627.2506494200002,627.2506494200002
BT00001,BT00004,BT00003,BT00002,BT00009,BT00006,BT00005
C35H30FN9O2,C35H30FN9O2,C35H30FN9O2,C35H30FN9O2,C35H30FN9O2,C35H30FN9O2,C35H30FN9O2
Pyridine alkaloids,Pyridine alkaloids,Pyridine alkaloids,Pyridine alkaloids,Pyridine alkaloids,Pyridine alkaloids,Pyridine alkaloids
FC1=CC(C)=C(C#CC2=CN=C3N2C=CC=C3NC4=CN(C)N=C4)C=C1C(NC5=CC(N6C=NC(CO)=C6)=CC(C(C)(C)C#N)=C5)=O,FC1=CC(C)=C(C#CC2=CN=C3N2C=CC=C3NC4=CN(C)N=C4)C=C1C(NC5=CC(N6C=NC(C)=C6)=CC(C(C)(CO)C#N)=C5)=O,FC1=CC(C)=C(C#CC2=CN=C3N2C=CC=C3NC4=CN(C)N=C4)C=C1C(N(C5=CC(N6C=NC(C)=C6)=CC(C(C)(C)C#N)=C5)O)=O,FC1=CC(CO)=C(C#CC2=CN=C3N2C=CC=C3NC4=CN(C)N=C4)C=C1C(NC5=CC(N6C=NC(C)=C6)=CC(C(C)(C)C#N)=C5)=O,FC1=CC(C)=C(C#CC2=CN=C3N2C=CC=C3[NH+](C4=CN(C)N=C4)[O-])C=C1C(NC5=CC(N6C=NC(C)=C6)=CC(C(C)(C)C#N)=C5)=O,FC1=CC(C)=C(C#CC2=CN=C3N2C=CC=C3NC4=CN(C)N=C4)C(=C1C(NC5=CC(N6C=NC(C)=C6)=CC(C(C)(C)C#N)=C5)=O)O,FC1=C(C(C)=C(C#CC2=CN=C3N2C=CC=C3NC4=CN(C)N=C4)C=C1C(NC5=CC(N6C=NC(C)=C6)=CC(C(C)(C)C#N)=C5)=O)O
1291,1291,1291,1291,1291,1291,1291
1.0,0.04031001770291363,0.02586645404106156,0.04040892109820337,0.03802053356777228,0.03843418171104329,0.03815691049283558
1.0
InChI=1S/C34H28FN9O/c1-21-10-30(35)29(33(45)42-25-12-24(34(3,4)19-36)13-28(14-25)43-18-22(2)38-20-43)11-23(21)7-8-27-17-37-32-31(6-5-9-44(27)32)41-26-15-39-40-16-26/h5-6,9-18,20,41H,1-4H3,(H,39,40)(H,42,45)
597.2400847360001
BT00007
C34H28FN9O
Pyridine alkaloids
FC1=CC(C)=C(C#CC2=CN=C3N2C=CC=C3NC4=CNN=C4)C=C1C(NC5=CC(N6C=NC(C)=C6)=CC(C(C)(C)C#N)=C5)=O
1413
1.0
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D1r[Oı3]hI:@)KFJUYh!PRg4DҁՄѳ !&N`=K8%KtY$۽0]GutΡ3)@*E2B"21A
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3XX|BD]C*ˮ46{/oc~ZFzظبU`7
o*D"H~V
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