flow_filelinking.yaml 0000644 0000000 0000000 00000000064 14563456221 013772 0 ustar root root - parameter: user_db
target: input_db/COCONUT.psv
input_db/ 0000755 0000000 0000000 00000000000 14563456221 011370 5 ustar root root input_db/COCONUT.psv 0000777 0000000 0000000 00000000000 14563456221 030574 2/data/nf_data/spectrallibraries/server/MGF/STRUCTURE/Chemwalker/COCONUT.psv ustar root root job_dag.html 0000644 0000000 0000000 00000013220 14563456361 012042 0 ustar root root
Nextflow Cytoscape.js with Dagre
Nextflow Cytoscape.js with Dagre
job_parameters.yaml 0000644 0000000 0000000 00000001340 14563456221 013443 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: 96c2d2be678a45718050fe4aca5a5bfc
OMETAUSER: gsarini
adduct: '[M+H]+'
comp: '0'
create_time: 2024-02-15 10:48:20 PST-0800
description: chemwalker_010_spl_GSA_ionsexclusivoslista_semruido
ion_mode: '1'
outdir: /data/nf_data/server/nf_tasks/96c2d2be678a45718050fe4aca5a5bfc
ppm: '15'
task: 96c2d2be678a45718050fe4aca5a5bfc
taskid: 1abad20ab0b44181a0421a4371b5ca00
user_db: /data/nf_data/server/nf_tasks/96c2d2be678a45718050fe4aca5a5bfc/input_db/COCONUT.psv
workflow: FBMN-gnps2
workflow_version: SERVER:0.1.2;WORKFLOW:0.1
workflowname: chemwalker_nextflow_workflow
job_report.html 0000644 0000000 0000000 00013115473 14563456361 012643 0 ustar root root
[lethal_heisenberg] Nextflow Workflow Report
Nextflow Report
Nextflow workflow report
[lethal_heisenberg]
Workflow execution completed successfully!
Run times
15-Feb-2024 18:48:23 - 15-Feb-2024 18:49:56
( duration: 1m 33s )
1 succeeded
0 cached
0 ignored
0 failed
Nextflow command
nextflow run /app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/96c2d2be678a45718050fe4aca5a5bfc/job_parameters.yaml -w /data/nf_data/server/nf_work/96c2d2be678a45718050fe4aca5a5bfc -with-report /data/nf_data/server/nf_tasks/96c2d2be678a45718050fe4aca5a5bfc/job_report.html -with-timeline /data/nf_data/server/nf_tasks/96c2d2be678a45718050fe4aca5a5bfc/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/96c2d2be678a45718050fe4aca5a5bfc/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/96c2d2be678a45718050fe4aca5a5bfc' -c /app/launchserver/nextflow.config
CPU-Hours
(a few seconds)
Launch directory
/data/nf_data/server/nf_tasks/96c2d2be678a45718050fe4aca5a5bfc
Work directory
/data/nf_data/server/nf_work/96c2d2be678a45718050fe4aca5a5bfc
Project directory
/app/workflows_user/chemwalker_nextflow_workflow
Script name
nf_workflow.nf
Script ID
22c5c29e0ccaf7f23dd7b0d45f786d9f
Workflow session
8c0f1c4e-2a47-400d-99cb-3d3f7f876ab4
Workflow profile
standard
Nextflow version
version 21.10.0, build 5640 (11-11-2021 18:27 UTC)
Resource Usage
These plots give an overview of the distribution of resource usage for each process.
CPU
Memory
Tasks
This table shows information about each task in the workflow. Use the search box on the right
to filter rows for specific values. Clicking headers will sort the table by that value and
scrolling side to side will reveal more columns.
(tasks table omitted because the dataset is too big)
job_timeline.html 0000644 0000000 0000000 00000753741 14563456361 013140 0 ustar root root
Processes execution timeline
Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)
nextflow_stdout.log 0000644 0000000 0000000 00000001014 14563456361 013540 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` [lethal_heisenberg] - revision: 22c5c29e0c
[- ] process > chemWalker -
executor > local (1)
[8b/b8cc99] process > chemWalker (1) [ 0%] 0 of 1
executor > local (1)
[8b/b8cc99] process > chemWalker (1) [100%] 1 of 1 ✔
executor > local (1)
[8b/b8cc99] process > chemWalker (1) [100%] 1 of 1 ✔
Completed at: 15-Feb-2024 18:49:57
Duration : 1m 34s
CPU hours : (a few seconds)
Succeeded : 1
nf_cmd.sh 0000644 0000000 0000000 00000001162 14563456221 011346 0 ustar root root nextflow run /app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/96c2d2be678a45718050fe4aca5a5bfc/job_parameters.yaml -w /data/nf_data/server/nf_work/96c2d2be678a45718050fe4aca5a5bfc -with-report /data/nf_data/server/nf_tasks/96c2d2be678a45718050fe4aca5a5bfc/job_report.html -with-timeline /data/nf_data/server/nf_tasks/96c2d2be678a45718050fe4aca5a5bfc/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/96c2d2be678a45718050fe4aca5a5bfc/job_dag.html -with-weblog http://localhost:4000/nf_weblog/96c2d2be678a45718050fe4aca5a5bfc -c /app/launchserver/nextflow.config nf_output/ 0000755 0000000 0000000 00000000000 14563456360 011613 5 ustar root root nf_output/random_walk_output.tsv 0000644 0000000 0000000 00003752725 14563456360 016314 0 ustar root root Score InChI FragmenterScore_Values MaximumTreeDepth SmilesOfExplPeaks MonoisotopicMass Identifier MolecularFormula FormulasOfExplPeaks InChIKey2 InChIKey1 FragmenterScore ExplPeaks NoExplPeaks NumberPeaksUsed cluster index uid chw_prob
1.0 InChI=1S/C26H38O5/c1-6-16(3)25-26(5,30)23-17(4)14-18-13-15(2)11-12-19(18)22(23)24(29)20(31-25)9-7-8-10-21(27)28/h7-11,14,16,18-20,22-25,29-30H,6,12-13H2,1-5H3,(H,27,28) 1044.0;1144.0;796.0;1044.0;1144.0;1244.0;1520.0;1056.0;960.0;720.0 2 81.0695:[C]([C]=C([C])[C])[C];83.0856:[C]([C]=C([C])[C])[C];93.0718:[C]1[C]=C([C])[C][C][C]1;119.0866:[C]1[C]=[C][C][C]([C]=[C][C])[C]1;147.1162:[C]1[C]=[C][C][C]2[C]=C([C])[C][C][C]12;149.0942:[C]([C])[C]([C])[C]O[C][C]=[C][C]=[C];230.1321:[C]1[C]=C([C])[C][C]2[C]=C([C])[C][C]([C]12)[C]([C]([C])[O])[O];301.1457:[C]([C]=[C][C]([C]([C]1[C]2[C][C]=[C][C][C]2[C]=C([C])[C]1)[O])[O])=[C]C([O])=O;323.1928:[C]([C])[C]([C])[C]1C([C])([C]([C][C])[C][C]([C]([C]=[C][C]=[C]C([O])=O)O1)[O])[O];395.2432:[C]([C])[C]([C])[C]1C([C])([C]2C([C])=[C][C]3[C]C([C])=[C][C][C]3[C]2[C][C]([C]=[C][C]=[C][C]=O)O1)[O] 430.271924316 CNP0357316 C26H38O5 81.0695:[C6H9]+;83.0856:[C6H9+H]+H+;93.0718:[C7H10-H]+;119.0866:[C9H11]+;147.1162:[C11H13+H]+H+;149.0942:[C10H15O-2H]+;230.1321:[C15H20O2-2H]+;301.1457:[C18H21O4]+;323.1928:[C18H27O5]+;395.2432:[C26H34O3]+H+ UHFFFAOYSA NEZOHSNNESSNOS 416.5297165029764 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;230.1321_732.6;301.1457_799.2;323.1928_754.8;395.2432_999.0 10 13 138 138_CNP0357316 1.0
0.9235191256464276 InChI=1S/C26H38O5/c1-7-8-9-21(27)22-24(29)18(11-10-15(2)3)23(28)19(25(22)30)14-20-17(16(4)5)12-13-26(20,6)31/h10,17-18,20,28,30-31H,4,7-9,11-14H2,1-3,5-6H3 796.0;696.0;1244.0;908.0;1320.0;1408.0;1044.0;896.0;720.0 2 81.0695:[C][C][C]C(=[C])[C];83.0856:[C][C][C]C(=[C])[C];93.0718:[C][C][C](C(=[C])[C])[C];119.0866:[C]1[C][C](C(=[C])[C])[C][C]1[C];147.1162:[C]1[C][C](C(=[C])[C])[C]([C][C])[C]1[C];149.0942:[C]1[C][C]([C]=[C])[C]([C][C])C1([C])[O];301.1457:[C]([C]=C([C])[C])[C]1C(=C([C][C][C]C(=[C])[C])C(=C([C]=O)C1=O)[O])[O];323.1928:[C]([C])[C][C]C(C=1C([C]C(=C([C][C]2[C][C][C]C2([C])[O])C1[O])[O])=O)=O;395.2432:[C]([C])[C][C]C(C=1C([C]([C][C]=C([C])[C])[C]=C([C][C]2[C]([C][C]C2([C])[O])C(=[C])[C])[C]1)=O)=O 430.271924316 CNP0121587 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;93.0718:[C7H11-2H]+;119.0866:[C9H13-2H]+;147.1162:[C11H14]+H+;149.0942:[C10H14O-H]+;301.1457:[C18H21O4]+;323.1928:[C18H24O5+2H]+H+;395.2432:[C26H34O3]+H+ UHFFFAOYSA SFOXSBARUZLVBA 384.6731595905831 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;301.1457_799.2;323.1928_754.8;395.2432_999.0 9 13 138 138_CNP0121587 0.9199371397884131
0.912580458314166 InChI=1S/C26H38O5/c1-14(2)9-11-25(7)23(29)18(22(28)20(24(25)30)21(27)16(5)6)13-19-17(15(3)4)10-12-26(19,8)31/h9,16-17,19,28-29,31H,3,10-13H2,1-2,4-8H3 796.0;696.0;1244.0;908.0;1320.0;1244.0;1244.0;896.0;720.0 2 81.0695:[C][C][C]C(=[C])[C];83.0856:[C][C][C]C(=[C])[C];93.0718:[C][C][C](C(=[C])[C])[C];119.0866:[C]1[C][C](C(=[C])[C])[C][C]1[C];147.1162:[C]1[C][C](C(=[C])[C])[C]([C][C])[C]1[C];149.0942:[C]([C]=C([C])[C])[C]([C])C(=[C][C])[O];301.1457:C(=[C])([C])[C][C][C]C=1C(=C(C([C]([C])[C])=O)C(C([C])([C])C1[O])=O)[O];323.1928:[C]1[C][C][C]([C]C=2C(=C(C([C]([C])[C])=O)C([C]([C])C2[O])=O)[O])C1([C])[O];395.2432:[C]([C]=C([C])[C])C1([C])[C]=C([C][C]2[C]([C][C]C2([C])[O])C(=[C])[C])[C]=C(C([C]([C])[C])=O)C1=O 430.271924316 CNP0261875 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;93.0718:[C7H11-2H]+;119.0866:[C9H13-2H]+;147.1162:[C11H15]+;149.0942:[C10H15O-2H]+;301.1457:[C18H23O4-2H]+;323.1928:[C18H24O5+2H]+H+;395.2432:[C26H34O3]+H+ UHFFFAOYSA QYPGFMLLGVPVHG 380.1168795877559 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;301.1457_799.2;323.1928_754.8;395.2432_999.0 9 13 138 138_CNP0261875 0.914241476823439
0.9028600147380386 InChI=1S/C26H38O5/c1-15(2)9-11-26(12-10-16(3)4)23(28)18-14-20(25(7,8)30)31-22(18)21(24(26)29)19(27)13-17(5)6/h9-10,17,20,28,30H,11-14H2,1-8H3 1044.0;1144.0;1244.0;1508.0;796.0;896.0;720.0 2 81.0695:[C]([C]=C([C])[C])[C];83.0856:[C]([C]=C([C])[C])[C];93.0718:[C]([C]=C([C])[C])[C][C];230.1321:[C]([C]=C([C])[C])[C]([C][C]=C([C])[C])C([C]C([C])=O)=O;301.1457:[C]([C]=C([C])[C])[C]1C(=C2[C][C]OC2=C(C([C][C]([C])[C])=O)C1=O)[O];323.1928:[C]([C])([C])[C]C(C1=C2C([C][C](C([C])([C])[O])O2)=C(C([C])([C])C1=O)[O])=O;395.2432:[C]([C]=C([C])[C])C1([C][C]=C([C])[C])[C]=C2[C][C]([C]([C])[C])OC2=C(C([C][C]([C])[C])=O)C1=O 430.271924316 CNP0414339 C26H38O5 81.0695:[C6H9]+;83.0856:[C6H9+H]+H+;93.0718:[C7H11-2H]+;230.1321:[C15H20O2-2H]+;301.1457:[C18H22O4-H]+;323.1928:[C18H24O5+2H]+H+;395.2432:[C26H34O3]+H+ UHFFFAOYSA LFIUJFSCSONDPE 376.0680259807083 81.0695_799.2;83.0856_754.8;93.0718_799.2;230.1321_732.6;301.1457_799.2;323.1928_754.8;395.2432_999.0 7 13 138 138_CNP0414339 0.9088162210763002
0.8957423138083478 InChI=1S/C26H38O5/c1-15(2)9-10-18-22(28)21(19(27)13-17(5)6)23(29)26(12-11-16(3)4)14-20(25(7,8)30)31-24(18)26/h9,11,17,20,28,30H,10,12-14H2,1-8H3 960.0;1060.0;1668.0;1768.0;796.0;896.0;720.0 2 81.0695:[C]([C]=C([C])[C])[C];83.0856:[C]([C]=C([C])[C])[C];93.0718:[C]([C]=C([C])[C])[C]=[C];230.1321:[C]([C]=C([C])[C])C([C][O])=[C][C]([C][C]=C([C])[C])[C]=O;301.1457:[C]([C]=C([C])[C])C12[C][C]OC2=[C]C(=C(C([C][C]([C])[C])=O)C1=O)[O];323.1928:[C]([C])([C])[C]C(C1=C(C([C])=C2C([C])([C][C](C([C])([C])[O])O2)C1=O)[O])=O;395.2432:[C]([C]=C([C])[C])C=1[C]=C(C([C][C]([C])[C])=O)C(C2([C][C]=C([C])[C])[C][C]([C]([C])[C])OC12)=O 430.271924316 CNP0203294 C26H38O5 81.0695:[C6H9]+;83.0856:[C6H9+H]+H+;93.0718:[C7H9]+;230.1321:[C15H19O2-H]+;301.1457:[C18H22O4-H]+;323.1928:[C18H24O5+2H]+H+;395.2432:[C26H34O3]+H+ UHFFFAOYSA UFNSPVPZCKZBHN 373.1032920303112 81.0695_799.2;83.0856_754.8;93.0718_799.2;230.1321_732.6;301.1457_799.2;323.1928_754.8;395.2432_999.0 7 13 138 138_CNP0203294 0.9018121613920391
0.8911456265004039 InChI=1S/C26H38O5/c1-17-9-22-20(10-21(17)28)19(15-27)13-26(30-22)16-25(4,14-23(29-5)31-26)12-18-7-6-8-24(2,3)11-18/h9,11,13,20,22-23,27H,6-8,10,12,14-16H2,1-5H3 1044.0;796.0;796.0;1244.0;1268.0;908.0;448.0;1280.0 2 81.0695:[C]([C])=[C][C]([C])[C];83.0856:[C][C][C][C]([C])[C];93.0718:[C]1[C][C][C]([C])[C]=[C]1;147.1162:[C]1[C][C][C]([C])[C]=C1[C][C]([C])[C];149.0942:C1([C])=[C][C][C]([C]C1=O)C(=[C])[C];301.1457:C1([C])=[C][C]2[C]([C]C1=O)C(=[C]C3([C]C([C])([C])[C][C](O[C])O3)O2)[C];323.1928:C1([C])=[C][C]2[C]([C]C1=O)C(=[C]C3([C]C([C])([C])[C][C](O[C])O3)O2)[C][O];395.2432:[C]1[C][C]C([C])([C])[C]=C1[C]C2([C])[C][C](O[C])O[C]([C]=C([C])[C]3[C]C(C([C])=[C][C]3)=O)[C]2 430.271924316 CNP0431401 C26H38O5 81.0695:[C6H9]+;83.0856:[C6H12-H]+;93.0718:[C7H10-H]+;147.1162:[C11H17-2H]+;149.0942:[C10H10O+2H]+H+;301.1457:[C18H23O4-2H]+;323.1928:[C18H25O5+H]+H+;395.2432:[C26H37O3-2H]+ UHFFFAOYSA MCVWNQNHJWTLJN 371.1886351690805 81.0695_799.2;83.0856_754.8;93.0718_799.2;147.1162_910.2;149.0942_821.4;301.1457_799.2;323.1928_754.8;395.2432_999.0 8 13 138 138_CNP0431401 0.9080093984997044
0.8500531257983491 InChI=1S/C26H38O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,16-17,19,21-25,27-29H,4,9,12-15,18H2,1-2H3 796.0;696.0;448.0;908.0;612.0;1056.0;796.0;720.0 2 81.0695:[C]([C]=[C][C])[C][C];83.0856:[C]([C]=[C][C])[C][C];93.0718:[c]1[c][c][c]c([c]1)[C];119.0866:[c]1[c][c][c]c([c]1)[C][C][C];149.0942:[c]1[c][c][c]c([c]1)[C][C][C]([C])[O];230.1321:[c]1[c][c][c]c([c]1)[C][C][C][C]=[C][C][C]([C][C][O])[O];323.1928:[C]([C]=[C][C][C]1[C]([C]=[C][C]([C])[O])[C]([C][C]1[O])[O])[C][C]C(=O)O[C][C];395.2432:[C]([C]=[C][C][C]1[C]([C]=[C][C][C][C]c2[c][c][c][c][c]2)[C]([C][C]1)[O])[C][C]C(=O)O[C]([C])[C] 430.271924316 CNP0258857 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;93.0718:[C7H7+H]+H+;119.0866:[C9H8+2H]+H+;149.0942:[C10H12O]+H+;230.1321:[C15H17O2]+H+;323.1928:[C18H28O5-H]+;395.2432:[C26H34O3]+H+ UHFFFAOYSA JGZRPRSJSQLFBO 354.07238750125526 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;149.0942_821.4;230.1321_732.6;323.1928_754.8;395.2432_999.0 8 13 138 138_CNP0258857 0.8838033461545594
0.8203073113000443 InChI=1S/C26H38O5/c1-15(2)9-11-26(12-10-16(3)4)23(28)18-14-20(25(7,8)30)31-22(18)21(24(26)29)19(27)13-17(5)6/h9-10,17,20,29-30H,11-14H2,1-8H3 1044.0;1144.0;1244.0;796.0;896.0;720.0 2 81.0695:[C]([C]=C([C])[C])[C];83.0856:[C]([C]=C([C])[C])[C];93.0718:[C]([C]=C([C])[C])[C][C];301.1457:[C]([C]=C([C])[C])[C]1C(C=2[C][C]OC2C(C([C][C]([C])[C])=O)=C1[O])=O;323.1928:[C]([C])([C])[C]C(C=1C2=C([C][C](C([C])([C])[O])O2)C(C([C])([C])C1[O])=O)=O;395.2432:[C]([C]=C([C])[C])C1([C][C]=C([C])[C])C(C=2[C][C]([C]([C])[C])OC2C(C([C][C]([C])[C])=O)=[C]1)=O 430.271924316 CNP0104249 C26H38O5 81.0695:[C6H9]+;83.0856:[C6H9+H]+H+;93.0718:[C7H11-2H]+;301.1457:[C18H22O4-H]+;323.1928:[C18H24O5+2H]+H+;395.2432:[C26H34O3]+H+ UHFFFAOYSA HWYZDQMASKCQDN 341.68237182112625 81.0695_799.2;83.0856_754.8;93.0718_799.2;301.1457_799.2;323.1928_754.8;395.2432_999.0 6 13 138 138_CNP0104249 0.8773258852097916
0.8157287797476502 InChI=1S/C26H38O5/c1-17(11-13-21-18(2)9-7-15-26(21,3)4)8-6-10-19-12-14-22(30-25(19)29-5)20-16-23(27)31-24(20)28/h8-9,12,16,21-22,24-25,28H,6-7,10-11,13-15H2,1-5H3 796.0;696.0;1044.0;1244.0;1244.0;1256.0;1156.0;1416.0;1203.0 2 81.0695:[C]([C])=C([C])[C][C];83.0856:[C]([C])=C([C])[C][C];93.0718:[C]([C][C][C]=[C])=[C][C];119.0866:[C]([C]C([C])=[C])[C]C([C])=[C];147.1162:[C]([C][C])=C([C])[C][C][C]C([C])=[C];149.0942:[C]([C][C]C(=[C])[C]O[C])=C([C])[C];301.1457:[C]([C][C]C1=[C][C][C](C2=[C]C(=O)O[C]2)O[C]1O[C])=C([C])[C][C][C];341.2837:[C]([C][C]C(=[C][C][C][C]=[C])[C]O[C])=C([C])[C][C][C]1C([C])=[C][C][C]C1([C])[C];395.2432:[C]([C][C]C1=[C][C][C](C2=[C][C]O[C]2)O[C]1O[C])=C([C])[C][C][C]3C([C])=[C][C][C]C3([C])[C] 430.271924316 CNP0300985 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;93.0718:[C7H9]+;119.0866:[C9H13-2H]+;147.1162:[C11H17-2H]+;149.0942:[C10H15O-2H]+;301.1457:[C18H22O4-H]+;341.2837:[C24H36O]+H+;395.2432:[C26H36O3-H]+ UHFFFAOYSA ROWRTPPXNRLNTJ 339.7752773716076 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;301.1457_799.2;341.2837_777.0;395.2432_999.0 9 13 138 138_CNP0300985 0.8895364608584917
0.814807093205372 InChI=1S/C26H38O5/c1-15(12-22(30)31)18-13-21(29)26(5)17-6-7-19-23(2,16(17)8-11-25(18,26)4)10-9-20(28)24(19,3)14-27/h13,15,19-20,27-28H,6-12,14H2,1-5H3,(H,30,31) 1392.0;1592.0;1492.0;1492.0;1044.0;1156.0;908.0;720.0 2 81.0695:[C][C][C]=[C][C][C];83.0856:[C][C][C]=[C][C][C];119.0866:[C]1[C][C]=C([C])[C]([C])[C]1[C];147.1162:[C]1[C][C]=C([C][C])C([C])([C][C])[C]1;149.0942:[C]([C])([C])C1=[C]C([C]([C])[C]1[C])=O;230.1321:[C]1[C][C]=[C]C2([C])C([C]=C([C]([C])[C][C]=O)C12[C])=O;323.1928:[C]1[C]C2=C([C][C]C3([C])[C]=[C]C(C23[C])=O)C4([C])[C][C][C](C([C])([C])[C]14)[O];395.2432:[C]1[C]C2=C([C][C]C3([C])C(=[C]C(C23[C])=O)[C]([C])[C]C(=O)[O])C4([C])[C][C][C]C([C])([C])[C]14 430.2719243159999 CNP0135965 C26H38O5 81.0695:[C6H8]+H+;83.0856:[C6H8+2H]+H+;119.0866:[C9H12-H]+;147.1162:[C11H16-H]+;149.0942:[C10H13O]+;230.1321:[C15H16O2+H]+H+;323.1928:[C22H29O2-2H]+;395.2432:[C26H34O3]+H+ UHFFFAOYSA DUSFGBGNTFZURA 339.3913675374479 81.0695_799.2;83.0856_754.8;119.0866_910.2;147.1162_910.2;149.0942_821.4;230.1321_732.6;323.1928_754.8;395.2432_999.0 8 13 138 138_CNP0135965 0.8825171800186521
0.8059657644867936 InChI=1S/C26H38O5/c1-17(11-13-21-18(2)9-7-15-26(21,3)4)8-6-10-19-12-14-22(30-25(19)29-5)20-16-23(27)31-24(20)28/h8,12,16,22,24-25,28H,6-7,9-11,13-15H2,1-5H3 796.0;696.0;1044.0;1244.0;1244.0;1256.0;1320.0;1416.0;1203.0 2 81.0695:[C]([C])=C([C])[C][C];83.0856:[C]([C])=C([C])[C][C];93.0718:[C]([C][C][C]=[C])=[C][C];119.0866:[C]([C]C([C])=[C])[C]=C([C])[C];147.1162:[C]([C]C([C])=[C])C(=[C][C])[C]([C])[C];149.0942:[C]([C][C]C(=[C])[C]O[C])=C([C])[C];301.1457:[C]([C][C]C1=[C][C][C](C2=[C]C(=O)O[C]2)O[C]1O[C])=C([C])[C][C][C];341.2837:[C]([C][C]C(=[C][C][C][C]=[C])[C]O[C])=C([C])[C][C]C1=C([C])[C][C][C]C1([C])[C];395.2432:[C]([C][C]C1=[C][C][C](C2=[C][C]O[C]2)O[C]1O[C])=C([C])[C][C]C3=C([C])[C][C][C]C3([C])[C] 430.271924316 CNP0330135 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;93.0718:[C7H9]+;119.0866:[C9H13-2H]+;147.1162:[C11H17-2H]+;149.0942:[C10H15O-2H]+;301.1457:[C18H21O4]+;341.2837:[C24H36O]+H+;395.2432:[C26H36O3-H]+ UHFFFAOYSA GVYMIBMJRCZERO 335.70869139278875 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;301.1457_799.2;341.2837_777.0;395.2432_999.0 9 13 138 138_CNP0330135 0.8856345862993059
0.7977135515052675 InChI=1S/C26H38O5/c1-7-8-9-10-19(27)31-23-15(3)13-25-16(4)12-18-20(24(18,5)6)17(22(25)29)11-14(2)21(28)26(23,25)30/h11,13,16-18,20-21,23,28,30H,7-10,12H2,1-6H3 796.0;696.0;1244.0;1492.0;1156.0;1392.0;720.0 2 81.0695:[C]1([C])[C]C1([C])[C];83.0856:[C]1([C])[C]C1([C])[C];93.0718:[C][C][C]1[C]C1([C])[C];149.0942:[C]([C])([C][C]1[C]C1([C])[C])[C][C]=O;301.1457:[C]([C])[C][C][C]C(=O)O[C]1C([C])=[C][C]2C([C][C]=C([C])[C]C12[O])=O;323.1928:[C]([C])[C][C][C]C(=O)O[C]C1([C](C([C])=[C][C]C([C]1[C]([C])[C])=O)[O])[O];395.2432:[C]([C])[C][C][C]C(=O)O[C]1C([C])=[C]C23[C]([C])[C][C]4[C]([C]([C]=C([C])[C][C]12)C3=O)C4([C])[C] 430.271924316 CNP0319902 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;93.0718:[C7H11-2H]+;149.0942:[C10H14O-H]+;301.1457:[C18H22O4-H]+;323.1928:[C18H26O5]+H+;395.2432:[C26H34O3]+H+ UHFFFAOYSA HTGDFPDURSGAEV 332.2713994590715 81.0695_799.2;83.0856_754.8;93.0718_799.2;149.0942_821.4;301.1457_799.2;323.1928_754.8;395.2432_999.0 7 13 138 138_CNP0319902 0.9300556842605135
0.7877598448136608 InChI=1S/C26H38O5/c1-6-15(2)23(29)31-22-14-21-20(8-7-17-13-18(28)9-11-24(17,21)4)26(30)12-10-19(16(3)27)25(22,26)5/h6-7,18-22,28,30H,8-14H2,1-5H3 1392.0;1392.0;1320.0;1156.0;1056.0;1044.0;1592.0;1244.0;720.0 2 81.0695:[C][C]=[C][C]([C])[C];83.0856:[C]([C])[C]([C])[C][C];93.0718:[C]1[C][C][C][C][C]1[C];119.0866:[C][C]=C1[C][C][C][C][C]1[C];147.1162:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.0942:[C]1[C]=C2[C][C]([C][C][C]2[C][C]1)[O];230.1321:[C]([C])=C([C])C(=O)O[C][C][C]1[C][C][C]=[C]C1([C])[C];301.1457:[C]1[C]=[C][C]([C])[C]2[C][C](C3([C])[C]([C][C]C3([C]12)[O])C([C])=O)O[C]=O;395.2432:[C]([C])=C([C])C(=O)O[C]1[C][C]2[C]([C][C]=C3[C][C][C][C]C32[C])[C]4[C][C][C](C([C])=O)C14[C] 430.271924316 CNP0301626 C26H38O5 81.0695:[C6H8]+H+;83.0856:[C6H10]+H+;93.0718:[C7H9]+;119.0866:[C9H12-H]+;147.1162:[C11H14]+H+;149.0942:[C10H13O]+;230.1321:[C15H20O2-2H]+;301.1457:[C18H23O4-2H]+;395.2432:[C26H34O3]+H+ UHFFFAOYSA ATLKEQLPGRQWQA 328.1253848326628 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;230.1321_732.6;301.1457_799.2;395.2432_999.0 9 13 138 138_CNP0301626 0.9422186153243254
0.7853003725178942 InChI=1S/C26H38O5/c1-6-15(2)23(29)31-22-14-21-19-8-7-18(28)13-17(19)9-11-24(21,4)26(30)12-10-20(16(3)27)25(22,26)5/h6,9,18-22,28,30H,7-8,10-14H2,1-5H3 1392.0;1592.0;1056.0;1492.0;1056.0;1044.0;1592.0;1244.0;720.0 2 81.0695:[C][C]=C([C])[C][C];83.0856:[C][C]=C([C])[C][C];93.0718:[C]1[C][C][C]C(=[C])[C]1;119.0866:[C]1[C]=[C][C]([C])[C]([C])[C]1[C];147.1162:[C]1[C][C][C]C2=[C][C][C]([C])[C][C]12;149.0942:[C]1[C][C]([C]C2=[C][C][C][C][C]12)[O];230.1321:[C]([C])=C([C])C(=O)O[C][C][C]1[C]([C])[C]=[C][C][C]1[C];301.1457:[C]1[C]=[C][C][C]2[C][C](C3([C])[C]([C][C]C3(C12[C])[O])C([C])=O)O[C]=O;395.2432:[C]([C])=C([C])C(=O)O[C]1[C][C]2[C]3[C][C][C][C]C3=[C][C]C2([C])[C]4[C][C][C](C([C])=O)C14[C] 430.271924316 CNP0045196 C26H38O5 81.0695:[C6H8]+H+;83.0856:[C6H8+2H]+H+;93.0718:[C7H8]+H+;119.0866:[C9H12-H]+;147.1162:[C11H14]+H+;149.0942:[C10H13O]+;230.1321:[C15H20O2-2H]+;301.1457:[C18H23O4-2H]+;395.2432:[C26H34O3]+H+ UHFFFAOYSA DWJXGFVABHFVJH 327.1009415345602 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;230.1321_732.6;301.1457_799.2;395.2432_999.0 9 13 138 138_CNP0045196 0.9410084070728897
0.7750322228761256 InChI=1S/C26H38O5/c1-14-13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-24(17,6)26(21(30)31-8)20(29)15(2)19(28)25(14,26)7/h13,15-18,27H,9-12H2,1-8H3 1156.0;1056.0;1492.0;1492.0;1144.0;1492.0;1392.0;1303.0 2 81.0695:[C][C][C][C]([C])[C];83.0856:[C][C][C][C]([C])[C];93.0718:[C]([C])=[C][C][C]([C])[C];147.1162:[C]1[C][C][C]([C])[C]([C]=[C][C])[C]1[C];230.1321:[C]([C])C1([C])[C][C]=C([C])C2([C])C([C]([C])C([C]12)=O)=O;301.1457:[C]1[C][C][C]([C])[C]2[C]=C([C])C([C])([C]=O)C([C]=O)(C(=O)O[C])C12[C];323.1928:[C]([C][C]C([C])([C])[C][O])[C]([C])C1(C([C]([C])C([C]1[C])=O)=O)C(=O)O[C];395.2432:[C]1[C][C]C([C])([C])[C]2[C][C]C3([C])[C]([C]=C([C])C4([C])[C][C]([C])C(C34C(=O)O[C])=O)C12[C] 430.271924316 CNP0289617 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;93.0718:[C7H10-H]+;147.1162:[C11H16-H]+;230.1321:[C15H19O2-H]+;301.1457:[C18H22O4-H]+;323.1928:[C18H26O5]+H+;395.2432:[C26H37O3-2H]+ UHFFFAOYSA BTOJZNYFRFEVQI 322.82395207526423 81.0695_799.2;83.0856_754.8;93.0718_799.2;147.1162_910.2;230.1321_732.6;301.1457_799.2;323.1928_754.8;395.2432_999.0 8 13 138 138_CNP0289617 0.8731814383924383
0.7436407154925829 InChI=1S/C26H38O5/c1-7-19(4)17-24(27)30-15-14-21(6)11-8-10-20(5)12-9-13-22-25(28)23(16-18(2)3)31-26(22)29/h10,13-14,16-17,23,25,28H,7-9,11-12,15H2,1-6H3 796.0;696.0;1044.0;1244.0;1160.0;1056.0;808.0;1256.0;1203.0 2 81.0695:[C]([C])=C([C])[C][C];83.0856:[C]([C])=C([C])[C][C];93.0718:[C]([C][C]=[C])C([C])=[C];119.0866:[C]([C][C])=C([C])[C][C][C]=[C];147.1162:[C]([C][C]C([C])=[C])=C([C])[C][C][C];149.0942:[C]([C][C])=C([C])[C][C][C]=[C][C]=O;230.1321:[C]([C])=C([C])[C][C][C]=C1[C][C]([C]=C([C])[C])OC1=O;301.1457:[C]([C][C]C([C])=[C][C]OC([C]=[C][C])=O)=C([C])[C][C][C]=[C]C(=O)[O];395.2432:[C]([C])C([C])=[C][C]O[C][C]=C([C])[C][C][C]=C([C])[C][C][C]=C1[C][C]([C]=C([C])[C])OC1=O 430.271924316 CNP0181153 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;93.0718:[C7H9]+;119.0866:[C9H13-2H]+;147.1162:[C11H17-2H]+;149.0942:[C10H13O]+;230.1321:[C15H19O2-H]+;301.1457:[C18H23O4-2H]+;395.2432:[C26H36O3-H]+ UHFFFAOYSA FMSCSIZLBXXAAZ 309.7484564041961 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;230.1321_732.6;301.1457_799.2;395.2432_999.0 9 13 138 138_CNP0181153 0.8968241614492952
0.7241192259838457 InChI=1S/C26H38O5/c1-16(2)21-15-26(6)19(5)24(13-12-20(26)14-23(21)29)31-25(30)18(4)22(28)11-9-7-8-10-17(3)27/h7-9,11,14,17-19,22,24,27-28H,10,12-13,15H2,1-6H3 972.0;1172.0;708.0;1256.0;1439.0;696.0;1160.0;720.0 2 81.0695:[C](=[C][C])[C][C][C];83.0856:[C](=[C][C])[C][C][C];93.0718:[C](=[C][C]=[C])[C][C][C];119.0866:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;147.1162:C([C])([C])=C1[C][C]([C])C([C])=[C][C]1;149.0942:C([C])([C])=C1[C][C]([C])[C]=[C]C1=O;301.1457:[C](=[C])[C]([C]([C])C(=O)O[C]1[C][C]C2=[C]C([C][C]C2([C])[C]1[C])=O)[O];395.2432:[C](=[C][C]=[C][C][C]([C])C(=O)O[C]1[C][C]C2=[C]C(C([C]C2([C])[C]1[C])=C([C])[C])=O)[C][C][C] 430.271924316 CNP0235106 C26H38O5 81.0695:[C6H8]+H+;83.0856:[C6H8+2H]+H+;93.0718:[C7H9]+;119.0866:[C9H13-2H]+;147.1162:[C11H14]+H+;149.0942:[C10H12O]+H+;301.1457:[C18H23O4-2H]+;395.2432:[C26H34O3]+H+ UHFFFAOYSA JRJUFEPZJLDKBP 301.617175913406 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;301.1457_799.2;395.2432_999.0 8 13 138 138_CNP0235106 0.8942666040847826
0.723306079699352 InChI=1S/C26H38O5/c1-13(2)16(5)23(29)31-25-11-15(4)26(30)19-8-14(3)21(28)18(19)9-17(12-27)10-20(26)22(25)24(25,6)7/h8,10,13,15-16,18-20,22,27,30H,9,11-12H2,1-7H3 1056.0;1103.0;1439.0;1256.0;1056.0;1244.0;720.0 2 81.0695:C1([C])([C])[C][C]1[C];83.0856:[C]([C])([C])[C]([C])[C];93.0718:C1([C])=[C][C][C]([C])[C]1;149.0942:[C]1([C])[C][C]2[C]([C][C]1[O])C2([C])[C];230.1321:C1([C])=[C][C]2[C]([C]C(=[C][C]C2([C]([C])[C])[O])[C])C1=O;301.1457:C1([C])=[C][C]([C]([C])C1=O)C2([C]([C])[C]C3([C]([C]2)C3([C])[C])O[C]=O)[O];395.2432:[C]([C])([C])[C]([C])C(=O)OC12[C][C]([C])[C]3[C]4[C]=C([C])C([C]4[C]C(=[C][C]3[C]2C1([C])[C])[C])=O 430.271924316 CNP0377719 C26H38O5 81.0695:[C6H9]+;83.0856:[C6H11]+;93.0718:[C7H8]+H+;149.0942:[C10H15O-2H]+;230.1321:[C15H18O2]+;301.1457:[C18H23O4-2H]+;395.2432:[C26H34O3]+H+ UHFFFAOYSA PXDSTCJSNLPGRN 301.2784763220503 81.0695_799.2;83.0856_754.8;93.0718_799.2;149.0942_821.4;230.1321_732.6;301.1457_799.2;395.2432_999.0 7 13 138 138_CNP0377719 0.8860888941807644
0.7201529937262122 InChI=1S/C26H38O5/c1-16-14-26-12-9-20-24(3,10-6-11-25(20,4)23(29)30-5)21(26)13-19(18(16)15-26)31-22(28)8-7-17(2)27/h7,18-21,27H,1,6,8-15H2,2-5H3 1392.0;1392.0;1392.0;1056.0;1056.0;1056.0;1056.0;1392.0;1303.0 2 81.0695:[C](=[C])[C][C]([C])[C];83.0856:[C]([C])[C]([C])[C][C];93.0718:C1(=[C])[C][C]([C])[C][C]1;119.0866:C1(=[C])[C][C]2[C][C]1[C][C][C]2;147.1162:[C]([C])C12[C]C(=[C])[C]([C]1)[C][C][C]2;149.0942:C1(=[C])[C]C2([C])[C][C]1[C]([C][C]2)[O];230.1321:[C]([C]=[C][C])C(=O)O[C]1[C][C]C2([C])[C]C(=[C])[C]1[C]2;323.1928:[C]([C]=C([C])[O])C(=O)O[C][C][C]C([C])([C])[C]C([C])([C][C])C(=O)O[C];395.2432:[C]([C]=[C][C])[C]O[C]1[C][C]2C3([C])[C][C][C]C([C])([C]3[C][C]C42[C]C(=[C])[C]1[C]4)C(=O)O[C] 430.271924316 CNP0246434 C26H38O5 81.0695:[C6H8]+H+;83.0856:[C6H10]+H+;93.0718:[C7H9]+;119.0866:[C9H11]+;147.1162:[C11H15]+;149.0942:[C10H13O]+;230.1321:[C15H18O2]+;323.1928:[C18H27O5]+;395.2432:[C26H37O3-2H]+ UHFFFAOYSA PBWMJHXAKJRFOW 299.9651223155489 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;230.1321_732.6;323.1928_754.8;395.2432_999.0 9 13 138 138_CNP0246434 0.8736688801637733
0.7084480818083025 InChI=1S/C26H38O5/c1-15(28)16-7-8-19-24(4)12-9-18-23(2,3)10-6-11-26(18,22(30)31)20(24)13-21(29)25(19,5)17(16)14-27/h7,14,17-21,29H,6,8-13H2,1-5H3,(H,30,31) 1492.0;796.0;1156.0;1056.0;1244.0;720.0 2 81.0695:[C]([C])[C]([C])[C][C];83.0856:[C]([C][C])[C]([C])[C];149.0942:[C]1[C][C][C]([C]([C])C1([C])[C])[C]=O;230.1321:[C]1[C]=C(C([C])=O)[C]([C]=O)C2([C])[C]1[C]([C])[C][C][C]2;301.1457:[C]1[C]=[C][C]([C]=O)C2([C])[C]1C3([C])[C][C][C][C]([C]3[C][C]2[O])C(=O)[O];395.2432:[C]1[C]=C(C([C])=O)[C]([C]=O)C2([C])[C]1C3([C])[C][C][C]4C([C])([C])[C][C][C]C4([C]3[C][C]2)[C]=O 430.2719243159999 CNP0205413 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H12-H]+;149.0942:[C10H14O-H]+;230.1321:[C15H18O2]+;301.1457:[C18H23O4-2H]+;395.2432:[C26H34O3]+H+ UHFFFAOYSA SPOISULDDRRXPB 295.0896786726897 81.0695_799.2;83.0856_754.8;149.0942_821.4;230.1321_732.6;301.1457_799.2;395.2432_999.0 6 13 138 138_CNP0205413 0.8537069166025827
0.6417160857777666 InChI=1S/C26H38O5/c1-16(27)31-18-9-12-24(2)17(15-18)5-6-19-20-7-8-22(25(20,3)13-10-21(19)24)26(4,30)14-11-23(28)29/h5,11,14,18-22,30H,6-10,12-13,15H2,1-4H3,(H,28,29) 1044.0;1144.0;1244.0;1256.0;1056.0;1144.0;1256.0;720.0 2 81.0695:[C]1[C][C][C]([C])[C]1;83.0856:[C]1[C][C][C]([C])[C]1;93.0718:[C]1[C][C]C([C])([C])[C]1;119.0866:[C][C]=C1[C][C][C][C][C]1[C];147.1162:[C]1[C]=C2[C][C][C][C]C2([C])[C][C]1;149.0942:[C]1[C][C][C]([C])[C]1C([C])([C]=[C])[O];230.1321:[C]1[C][C]2[C][C][C][C]C2([C])[C]1C([C])([C]=[C][C]=O)[O];395.2432:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]([C])[C]=[C][C]=O)[C]13)OC([C])=O 430.271924316 CNP0428464 C26H38O5 81.0695:[C6H9]+;83.0856:[C6H9+H]+H+;93.0718:[C7H11-2H]+;119.0866:[C9H13-2H]+;147.1162:[C11H15]+;149.0942:[C10H14O-H]+;230.1321:[C15H20O2-2H]+;395.2432:[C26H34O3]+H+ UHFFFAOYSA DRPIRORMVVRLHN 267.2938192844128 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;230.1321_732.6;395.2432_999.0 8 13 138 138_CNP0428464 0.8782610758487143
0.6402098216296823 InChI=1S/C26H38O5/c1-7-16(2)21(27)31-20-10-11-23(4)19(24(20,5)22(28)30-6)9-12-25-14-17(3)18(15-25)8-13-26(23,25)29/h7,18-20,29H,3,8-15H2,1-2,4-6H3 1392.0;1392.0;1392.0;1056.0;1056.0;796.0;1392.0;1203.0 2 81.0695:C(=[C])([C])[C]([C])[C];83.0856:[C][C][C][C]([C])[C];93.0718:C1(=[C])[C][C]([C])[C][C]1;119.0866:[C]1[C][C]2[C][C]([C]C2=[C])[C]1;147.1162:[C]([C])C12[C]C(=[C])[C]([C][C][C]1)[C]2;149.0942:[C]1[C][C]2[C]C([C])([C]C2=[C])[C]1[O];323.1928:[C]([C])=C([C])C(=O)O[C]([C])C([C])([C]([C])C([C])([C])[C]([C])[O])C(=O)O[C];395.2432:[C]([C])=C([C])[C]O[C]1[C][C]C2([C])[C]([C][C]C34[C]C(=[C])[C]([C][C][C]23)[C]4)C1([C])C(=O)O[C] 430.2719243159999 CNP0255530 C26H38O5 81.0695:[C6H9]+;83.0856:[C6H10]+H+;93.0718:[C7H9]+;119.0866:[C9H10]+H+;147.1162:[C11H14]+H+;149.0942:[C10H14O-H]+;323.1928:[C18H27O5]+;395.2432:[C26H36O3-H]+ UHFFFAOYSA LDFDWCNPYDSSSW 266.6664155058327 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;323.1928_754.8;395.2432_999.0 8 13 138 138_CNP0255530 0.8318385209483488
0.6329912171503126 InChI=1S/C26H38O5/c1-18(11-13-22-19(2)9-7-15-26(22,3)4)8-6-10-20(17-27)12-14-23(28)21-16-24(29)31-25(21)30-5/h8,12,16-17,23,25,28H,6-7,9-11,13-15H2,1-5H3 796.0;696.0;1244.0;1244.0;1244.0;796.0;1320.0;1203.0 2 81.0695:[C]([C])=C([C])[C][C];83.0856:[C]([C])=C([C])[C][C];93.0718:[C]([C])=C([C])[C]([C])[C];119.0866:[C]([C]C([C])=[C])[C]=C([C])[C];147.1162:[C]([C]C([C])=[C])C(=[C][C])[C]([C])[C];149.0942:[C]([C][C]C(=[C][C])[C]=O)=C([C])[C];301.1457:[C]([C][C]C(=[C][C][C]C1=[C]C(=O)O[C]1O[C])[C]=O)=C([C])[C][C][C];395.2432:[C]([C][C]C(=[C][C][C]C1=[C]C(=O)O[C]1O[C])[C])=C([C])[C][C]C2=C([C])[C][C][C]C2([C])[C] 430.271924316 CNP0432622 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;93.0718:[C7H11-2H]+;119.0866:[C9H13-2H]+;147.1162:[C11H17-2H]+;149.0942:[C10H14O-H]+;301.1457:[C18H21O4]+;395.2432:[C26H36O3-H]+ UHFFFAOYSA PBSHMOWSRBFQCT 263.65965222849366 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;301.1457_799.2;395.2432_999.0 8 13 138 138_CNP0432622 0.8350154416351705
0.6172644731345305 InChI=1S/C26H38O5/c1-14-9-10-17-23(4,5)18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)31-26/h14,17-18,27H,9-13H2,1-8H3 1156.0;1056.0;1668.0;1156.0;1144.0;1492.0;1280.0 2 81.0695:[C][C][C][C]([C])[C];83.0856:[C][C][C][C]([C])[C];93.0718:[C]([C])=[C][C]([C])[C][C];149.0942:C=1([C])C([C]=C([C])C([C])([C])[C]1)=O;230.1321:[C][C][C]([C])[C]1[C]C2([C])C([C])=[C]C(C([C])=C2O1)=O;301.1457:[C]([C])C1([C]C2([C])C([C])=C(C(C([C])=C2O1)=O)C(=O)O[C])[C]([C])[C];395.2432:[C]1[C][C]([C])[C]([C]C2([C])C([C])=C(C(C([C])=[C]2)=O)C(=O)O[C])C3([C])[C][C][C]C([C])([C])[C]13 430.271924316 CNP0331152 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;93.0718:[C7H9]+;149.0942:[C10H11O+H]+H+;230.1321:[C15H19O2-H]+;301.1457:[C18H22O4-H]+;395.2432:[C26H37O3-2H]+ UHFFFAOYSA HZEVYBOSABKEMZ 257.10899600208506 81.0695_799.2;83.0856_754.8;93.0718_799.2;149.0942_821.4;230.1321_732.6;301.1457_799.2;395.2432_999.0 7 13 138 138_CNP0331152 0.8020440503364823
0.6057212380168493 InChI=1S/C26H38O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h11-12,14,16,19-20,22-23,25H,8-10,13H2,1-7H3 1103.0;1056.0;1392.0;1492.0;1256.0;920.0;808.0;1144.0 2 81.0695:[C]([C])C([C])=[C][C];83.0856:[C]([C])([C])[C][C][C];93.0718:[C]([C])=[C][C][C][C]=[C];147.1162:[C]([C])=[C][C]([C][C]([C])[C])[C][C]=[C];149.0942:[C]([C])([C])[C]1[C][C](C(=[C])[C][C]1)[O];230.1321:[C]([C])=C1[C]2[C]([C][C]C(=[C])[C]2[C](C1=O)[O])[C]([C])[C];301.1457:[C]([C])C([C])=[C]C(=O)O[C]1[C][C][C]2C(=[C][C])C([C]([C]2C1=[C])[O])=O;323.1928:[C]([C])[C]([C])C(=O)O[C]([C]1C(=[C])[C]([C][C]([C]([C])[C])[C]1)O[C]=O)[C]=O 430.271924316 CNP0196246 C26H38O5 81.0695:[C6H9]+;83.0856:[C6H11]+;93.0718:[C7H8]+H+;147.1162:[C11H16-H]+;149.0942:[C10H15O-2H]+;230.1321:[C15H20O2-2H]+;301.1457:[C18H22O4-H]+;323.1928:[C18H25O5+H]+H+ UHFFFAOYSA XTQQLVJPORCMAK 252.3008955509901 81.0695_799.2;83.0856_754.8;93.0718_799.2;147.1162_910.2;149.0942_821.4;230.1321_732.6;301.1457_799.2;323.1928_754.8 8 13 138 138_CNP0196246 0.8283806821095453
0.5650528634152989 InChI=1S/C26H38O5/c1-8-17(3)10-11-25(6)19(5)12-23(30-7)26(16-28)20(15-27)13-21(14-22(25)26)31-24(29)18(4)9-2/h8,10,13,15-16,18-19,21-23H,1,9,11-12,14H2,2-7H3 348.0;448.0;1044.0;1244.0;1392.0;1256.0;696.0 2 81.0695:[C](=[C])C([C])=[C][C];83.0856:[C](=[C])C([C])=[C][C];93.0718:[C](=[C])[C]=[C][C][C][C];119.0866:[C](=[C])[C]=[C][C][C]([C])[C][C];230.1321:[C](=[C])C([C])=[C][C][C]([C])[C]([C])[C]([C]=O)C(=[C])[C]=O;301.1457:[C](=[C])C([C])=[C][C][C]([C])[C]1[C][C]([C]=C([C]=O)C1([C]=O)[C]O[C])[O];323.1928:[C]([C])[C]([C])C(=O)O[C]1[C]=C([C]=O)C([C]=O)([C][C]1)[C]([C][C][C])O[C] 430.271924316 CNP0202370 C26H38O5 81.0695:[C6H9]+;83.0856:[C6H9+H]+H+;93.0718:[C7H9]+;119.0866:[C9H13-2H]+;230.1321:[C15H18O2]+;301.1457:[C18H23O4-2H]+;323.1928:[C18H26O5]+H+ UHFFFAOYSA IIENMWMYMSMVQK 235.3613090075695 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;230.1321_732.6;301.1457_799.2;323.1928_754.8 7 13 138 138_CNP0202370 0.8262386828815849
0.5506055458081411 InChI=1S/C26H38O5/c1-5-7-22(30)31-26(21(29)6-2)13-11-19-18-9-8-16-14-17(27)10-12-24(16,3)23(18)20(28)15-25(19,26)4/h14,18-20,23,28H,5-13,15H2,1-4H3 1492.0;1392.0;1439.0;1492.0;1439.0;1144.0;1144.0;1203.0 2 81.0695:[C]([C])[C][C][C][C];83.0856:[C]([C])[C][C][C][C];93.0718:[C]1[C][C][C]=[C][C]1[C];119.0866:[C]1[C]C(=[C])C([C])([C])[C][C]1;147.1162:[C]1[C]C2=[C][C][C][C]C2([C])[C][C]1;149.0942:[C]1[C]C2=[C]C([C][C][C]2[C][C]1)=O;230.1321:[C]1[C]C2=[C]C([C][C][C]2[C]3[C]1[C][C]([C])[C][C]3[O])=O;395.2432:[C]([C])[C]C(=O)OC1([C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C21[C])C([C][C])=O 430.271924316 CNP0193536 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;93.0718:[C7H8]+H+;119.0866:[C9H12-H]+;147.1162:[C11H14]+H+;149.0942:[C10H11O+H]+H+;230.1321:[C15H19O2-H]+;395.2432:[C26H36O3-H]+ UHFFFAOYSA NYLJGSLNIOEAHY 229.3435719004316 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;230.1321_732.6;395.2432_999.0 8 13 138 138_CNP0193536 0.7983293209017629
0.5498418660585447 InChI=1S/C26H38O5/c1-23(2)18-11-20(29)26(5)17(25(18,4)21(30)12-19(23)28)6-8-24(3)15(10-16(27)22(24)26)14-7-9-31-13-14/h7,9,13,15,17-22,28-30H,6,8,10-12H2,1-5H3 2382.0;1392.0;696.0;720.0 2 81.0695:[c][c]c([c])[C][C];149.0942:[C]([C][C])[C]([C])[C]c1[c][c]o[c]1;230.1321:[C]1[C][C][C]([C])[C]2C([C][C](c3[c][c]o[c]3)C12[C])=O;395.2432:[C]1[C][C]2C3([C])[C]([C][C]C2([C])[C]4C([C][C](c5[c][c]o[c]5)C14[C])=O)C([C])([C])[C][C][C]3[O] 430.2719243159999 CNP0161463 C26H38O5 81.0695:[C6H6+2H]+H+;149.0942:[C10H12O]+H+;230.1321:[C15H18O2]+;395.2432:[C26H34O3]+H+ UHFFFAOYSA UQCZNPMQMPHNTQ 229.02547659083316 81.0695_799.2;149.0942_821.4;230.1321_732.6;395.2432_999.0 4 13 138 138_CNP0161463 0.6859031406398484
0.5498418660585447 InChI=1S/C26H38O5/c1-22(2)17-11-20(29)25(5)16(24(17,4)19(28)12-18(22)27)6-8-23(3)15(14-7-9-30-13-14)10-21-26(23,25)31-21/h7,9,13,15-21,27-29H,6,8,10-12H2,1-5H3 2382.0;1392.0;696.0;720.0 2 81.0695:[c][c]c([c])[C][C];149.0942:[C]([C][C])[C]([C])[C]c1[c][c]o[c]1;230.1321:[C]1[C][C][C]([C])C23[C]([C][C](c4[c][c]o[c]4)C12[C])O3;395.2432:[C]1[C][C]2C3([C])[C]([C][C](C2([C])C45[C]([C][C](c6[c][c]o[c]6)C14[C])O5)[O])C([C])([C])[C][C][C]3 430.2719243159999 CNP0277399 C26H38O5 81.0695:[C6H6+2H]+H+;149.0942:[C10H12O]+H+;230.1321:[C15H18O2]+;395.2432:[C26H34O3]+H+ UHFFFAOYSA BKVDVQYVPMCYQR 229.02547659083316 81.0695_799.2;149.0942_821.4;230.1321_732.6;395.2432_999.0 4 13 138 138_CNP0277399 0.6846672473401633
0.5483926532932285 InChI=1S/C26H38O5/c1-23-11-7-20-24(2)9-4-10-26(20,15-31-22(24)29)19(23)8-12-25(3,30)21(23)14-16-13-17(27)5-6-18(16)28/h5-6,13,19-22,27-30H,4,7-12,14-15H2,1-3H3 1492.0;1392.0;1156.0;1056.0;720.0 2 81.0695:[C][C][C][C]([C])[C];83.0856:[C][C][C][C]([C])[C];149.0942:[C]1[C][C][C]2[C]O[C]C1([C])[C]2[C];230.1321:[c]1[c][c][c]c([C][C]2[C]([C])[C][C][C]C2([C])[O])c1[O];395.2432:[c]1[c][c][c]c([C][C]2C3([C])[C][C][C]4C5([C])[C][C][C]C4([C]O[C]5[O])[C]3[C][C]C2([C])[O])[c]1 430.2719243159999 CNP0078696 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;149.0942:[C10H14O-H]+;230.1321:[C15H18O2]+;395.2432:[C26H34O3]+H+ UHFFFAOYSA HLSKXEXOMLZSDJ 228.42183640854347 81.0695_799.2;83.0856_754.8;149.0942_821.4;230.1321_732.6;395.2432_999.0 5 13 138 138_CNP0078696 0.714194965774889
0.5414580372265826 InChI=1S/C26H38O5/c1-15(5-10-23(29)30)20-8-9-21-19-7-6-17-13-18(28)11-12-25(17,3)24(19)22(31-16(2)27)14-26(20,21)4/h13,15,19-22,24H,5-12,14H2,1-4H3,(H,29,30) 1044.0;1044.0;1244.0;1492.0;1439.0;1144.0;1639.0;1203.0 2 81.0695:[C]1[C][C][C]([C])[C]1;83.0856:[C][C][C][C]([C])[C];93.0718:[C]1[C][C]C([C])([C])[C]1;119.0866:[C]1[C]C(=[C])C([C])([C])[C][C]1;147.1162:[C]1[C]C2=[C][C][C][C]C2([C])[C][C]1;149.0942:[C]1[C]C2=[C]C([C][C][C]2[C][C]1)=O;230.1321:[C]1[C]C2=[C]C([C][C]C2([C])[C]([C]1)[C]([C])O[C][C])=O;395.2432:[C]1[C]C2=[C]C([C][C]C2([C])[C]3[C]1[C]4[C][C][C]([C]([C])[C][C][C]=O)C4([C])[C][C]3O[C][C])=O 430.2719243159999 CNP0134627 C26H38O5 81.0695:[C6H9]+;83.0856:[C6H11]+;93.0718:[C7H11-2H]+;119.0866:[C9H12-H]+;147.1162:[C11H14]+H+;149.0942:[C10H11O+H]+H+;230.1321:[C15H20O2-2H]+;395.2432:[C26H36O3-H]+ UHFFFAOYSA PUXNXCHXYGADQM 225.5333627442465 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;230.1321_732.6;395.2432_999.0 8 13 138 138_CNP0134627 0.8341723207011735
0.5353523432707267 InChI=1S/C26H38O5/c1-14(2)13-20(27)30-25-22-21-19(15(3)4)12-11-16(5)9-8-10-17(6)24(21)31-26(22)29-18(7)23(25)28/h9,13,15,18-19,21-22,24-26H,6,8,10-12H2,1-5,7H3 796.0;696.0;796.0;1504.0;1504.0;1504.0;1504.0;696.0 2 81.0695:[C]([C])=C([C])[C][C];83.0856:[C]([C])=C([C])[C][C];93.0718:[C]([C][C][C]=[C])=[C][C];119.0866:[C]([C][C]C(=[C])[C][C])=[C][C];147.1162:[C]([C][C]C(=[C])[C][C])=C([C])[C][C];149.0942:[C]([C][C]C(=[C])[C]([C])[O])=C([C])[C];301.1457:[C]([C][C]C(=[C])[C]1[C][C]([C]([C]=O)OC([C]=C([C])[C])=O)[C]O1)=[C][C];323.1928:C([C])([C])=[C]C(=O)O[C]1[C]2[C]([C]([C])[C]([C])[C])[C]O[C]2O[C]([C])C1=O 430.271924316 CNP0157442 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;93.0718:[C7H10-H]+;119.0866:[C9H12-H]+;147.1162:[C11H16-H]+;149.0942:[C10H14O-H]+;301.1457:[C18H22O4-H]+;323.1928:[C18H26O5]+H+ UHFFFAOYSA JRRSUVCGCJXBHH 222.99015977175983 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;301.1457_799.2;323.1928_754.8 8 13 138 138_CNP0157442 0.7437096225196714
0.5353523432707267 InChI=1S/C26H38O5/c1-8-16(5)25(28)30-24-21-20-19(14(2)3)13-12-15(4)10-9-11-17(6)23(20)31-26(21)29-18(7)22(24)27/h8,10,14,18-21,23-24,26H,6,9,11-13H2,1-5,7H3 796.0;696.0;796.0;1504.0;1504.0;1504.0;1504.0;696.0 2 81.0695:[C]([C])=C([C])[C][C];83.0856:[C]([C])=C([C])[C][C];93.0718:[C]([C][C][C]=[C])=[C][C];119.0866:[C]([C][C]C(=[C])[C][C])=[C][C];147.1162:[C]([C][C]C(=[C])[C][C])=C([C])[C][C];149.0942:[C]([C][C]C(=[C])[C]([C])[O])=C([C])[C];301.1457:[C]([C])=C([C])C(=O)O[C]([C]1[C][C](C(=[C])[C][C][C]=[C][C])O[C]1)[C]=O;323.1928:[C]([C])=C([C])C(=O)O[C]1[C]2[C]([C]([C])[C]([C])[C])[C]O[C]2O[C]([C])C1=O 430.271924316 CNP0178807 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;93.0718:[C7H10-H]+;119.0866:[C9H12-H]+;147.1162:[C11H16-H]+;149.0942:[C10H14O-H]+;301.1457:[C18H22O4-H]+;323.1928:[C18H26O5]+H+ UHFFFAOYSA KHODMBPNDVATHO 222.99015977175983 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;301.1457_799.2;323.1928_754.8 8 13 138 138_CNP0178807 0.7437096225196714
0.5189259670868114 InChI=1S/C26H38O5/c1-15(2)12-21(27)31-20-14-18-24(4,9-7-10-25(18,5)23(29)30-6)19-13-17-8-11-26(19,20)22(28)16(17)3/h12,17-20,22,28H,3,7-11,13-14H2,1-2,4-6H3 1392.0;1392.0;1492.0;1056.0;1056.0;1056.0;1203.0 2 81.0695:[C][C][C]([C])[C]=[C];83.0856:[C]([C])[C]([C])[C][C];93.0718:[C][C][C]([C][C])[C]=[C];119.0866:[C]1[C][C]2[C][C][C]1[C]C2=[C];149.0942:[C]1[C][C]2[C][C]C1([C])[C](C2=[C])[O];230.1321:[C]1[C][C]2[C][C]C1([C]OC([C]=C([C])[C])=O)[C]C2=[C];395.2432:[C]1[C][C]C([C])([C]2[C][C](C34[C][C][C]([C][C]3C12[C])C(=[C])[C]4)O[C][C]=C([C])[C])C(=O)O[C] 430.271924316 CNP0289765 C26H38O5 81.0695:[C6H9]+;83.0856:[C6H10]+H+;93.0718:[C7H10-H]+;119.0866:[C9H10]+H+;149.0942:[C10H13O]+;230.1321:[C15H18O2]+;395.2432:[C26H36O3-H]+ UHFFFAOYSA GJBZMWJNVIFUKU 216.1480859567024 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;149.0942_821.4;230.1321_732.6;395.2432_999.0 7 13 138 138_CNP0289765 0.7847823456691173
0.4754221728344173 InChI=1S/C25H38N2O2S/c1-23-10-7-18(29-4)15-17(23)5-6-19-20(23)8-11-24(2)21(19)9-12-25(24,28)16-30-22-26-13-14-27(22)3/h13-15,18-21,28H,5-12,16H2,1-4H3 1492.0;1392.0;1056.0;1156.0;1056.0;1244.0;2122.0;1068.0 2 81.0695:[C][C][C][C]([C])[C];83.0856:[C][C][C][C]([C])[C];93.0718:[C]1[C][C][C]=[C][C]1[C];119.0866:[C][C]C1=[C][C][C][C][C]1[C];147.1162:[C]1[C]C2=[C][C][C][C]C2([C])[C][C]1;149.0942:[C]1[C][C][C][C]2[C][C][C](C12[C])[O];301.1457:[C]1[C]C(=[C])[C]([C])[C]2[C][C]C3([C])[C]([C][C]C3([C]S[c][n])[O])[C]12;323.1928:[C]1[C][C]([C]=[C]C1([C])[C]2[C][C]C3([C])[C]([C][C]C3([C][S])[O])[C]2)O[C] 430.265399456 CNP0142461 C25H38N2O2S 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;93.0718:[C7H8]+H+;119.0866:[C9H12-H]+;147.1162:[C11H14]+H+;149.0942:[C10H15O-2H]+;301.1457:[C18H25NOS-2H]+;323.1928:[C19H29O2S+H]+H+ UHFFFAOYSA BNOQCYMVNKKTQV 198.0274628699489 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;301.1457_799.2;323.1928_754.8 8 13 138 138_CNP0142461 0.64680536848817
0.469405714428989 InChI=1S/C26H38O5/c1-7-16(2)21(27)31-20-17(3)18-9-14-26(29)24(5)12-8-11-23(4,22(28)30-6)19(24)10-13-25(20,26)15-18/h7,18-20,29H,3,8-15H2,1-2,4-6H3 1392.0;1392.0;1056.0;1056.0;1203.0 2 81.0695:[C][C][C]([C])[C]=[C];83.0856:[C][C][C][C]([C])[C];149.0942:[C]1[C][C]2[C]C([C])([C]C2=[C])[C]1[O];230.1321:[C]([C])=C([C])C(=O)O[C]1C(=[C])[C]2[C][C][C]C1([C])[C]2;395.2432:[C]([C])=C([C])[C]O[C]1C(=[C])[C]2[C][C][C]3C4([C])[C][C][C]C([C])([C]4[C][C]C13[C]2)C(=O)O[C] 430.271924316 CNP0172968 C26H38O5 81.0695:[C6H9]+;83.0856:[C6H10]+H+;149.0942:[C10H13O]+;230.1321:[C15H18O2]+;395.2432:[C26H36O3-H]+ UHFFFAOYSA YTLOZRSCDVGDQP 195.5214291559839 81.0695_799.2;83.0856_754.8;149.0942_821.4;230.1321_732.6;395.2432_999.0 5 13 138 138_CNP0172968 0.7503535984813772
0.469405714428989 InChI=1S/C26H38O5/c1-16(2)14-20(27)31-21-17(3)18-8-13-26(29)24(5)11-7-10-23(4,22(28)30-6)19(24)9-12-25(21,26)15-18/h14,18-19,21,29H,3,7-13,15H2,1-2,4-6H3 1392.0;1392.0;1056.0;1056.0;1203.0 2 81.0695:[C][C][C]([C])[C]=[C];83.0856:[C][C][C][C]([C])[C];149.0942:[C]1[C][C]2[C]C([C])([C]C2=[C])[C]1[O];230.1321:[C]1[C][C]2[C]C([C])([C](C2=[C])OC([C]=C([C])[C])=O)[C]1;395.2432:[C]1[C][C]C2([C])[C]([C][C]C34[C][C]([C][C][C]23)C(=[C])[C]4O[C][C]=C([C])[C])C1([C])C(=O)O[C] 430.271924316 CNP0239922 C26H38O5 81.0695:[C6H9]+;83.0856:[C6H10]+H+;149.0942:[C10H13O]+;230.1321:[C15H18O2]+;395.2432:[C26H36O3-H]+ UHFFFAOYSA SOLMAWMHVXESDZ 195.5214291559839 81.0695_799.2;83.0856_754.8;149.0942_821.4;230.1321_732.6;395.2432_999.0 5 13 138 138_CNP0239922 0.7499872387586348
0.4582015851003604 InChI=1S/C26H38O5/c1-18(2)9-8-12-24(5)13-10-20-17-30-25(6)16-22(28-7)26(20,31-25)21(24)11-14-29-23(27)15-19(3)4/h9-11,14-15,21-22H,8,12-13,16-17H2,1-7H3 1408.0;348.0;1244.0;1256.0;1244.0;896.0 2 81.0695:[C]([C])[C]([C])[C][C];83.0856:[C]([C][C])=C([C])[C];93.0718:[C]([C][C][C][C])=[C][C];147.1162:[C]([C][C][C]([C])[C][C]=[C])=C([C])[C];301.1457:[C]1[C]=C2[C]O[C]([C])O[C]2[C]([C]=[C]OC([C]=C([C])[C])=O)C1([C])[C];323.1928:[C]([C])C1([C])[C][C]=C2[C]OC3([C])[C][C](C2([C]1[C]=[C]O[C]=O)O3)O[C] 430.271924316 CNP0156279 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H11]+;93.0718:[C7H11-2H]+;147.1162:[C11H17-2H]+;301.1457:[C18H23O4-2H]+;323.1928:[C18H24O5+2H]+H+ UHFFFAOYSA KPPJUQSAINPHID 190.85457634306755 81.0695_799.2;83.0856_754.8;93.0718_799.2;147.1162_910.2;301.1457_799.2;323.1928_754.8 6 13 138 138_CNP0156279 0.6833858464566459
0.4582015851003604 InChI=1S/C26H38O5/c1-17(2)9-8-11-26(6)15-23(29-7)20-16-31-22(14-19(5)27)25(20)21(26)10-12-30-24(28)13-18(3)4/h9-10,12-13,21-23H,8,11,14-16H2,1-7H3 1408.0;348.0;1244.0;1256.0;1244.0;896.0 2 81.0695:[C][C][C][C]([C])[C];83.0856:[C]([C][C])=C([C])[C];93.0718:[C]([C][C][C][C])=[C][C];147.1162:[C]([C][C][C]([C])[C][C]=[C])=C([C])[C];301.1457:[C](=[C][C](C1=[C][C]O[C]1[C]C([C])=O)[C]([C])[C])OC([C]=C([C])[C])=O;323.1928:[C]([C])C1([C])[C][C](C=2[C]O[C]([C]C([C])=O)C2[C]1[C]=[C]O[C]=O)O[C] 430.271924316 CNP0163745 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H11]+;93.0718:[C7H11-2H]+;147.1162:[C11H17-2H]+;301.1457:[C18H23O4-2H]+;323.1928:[C18H24O5+2H]+H+ UHFFFAOYSA OKVYNVXFESMJAD 190.85457634306755 81.0695_799.2;83.0856_754.8;93.0718_799.2;147.1162_910.2;301.1457_799.2;323.1928_754.8 6 13 138 138_CNP0163745 0.7202910904351559
0.4574991379761516 InChI=1S/C26H38O5/c1-18(2)9-8-12-24(5)13-10-20-17-30-22-16-25(6,28-7)31-26(20,22)21(24)11-14-29-23(27)15-19(3)4/h9-11,14-15,21-22H,8,12-13,16-17H2,1-7H3 1408.0;348.0;1244.0;1256.0;1256.0;896.0 2 81.0695:[C]([C])[C]([C])[C][C];83.0856:[C]([C][C])=C([C])[C];93.0718:[C]([C][C][C][C])=[C][C];147.1162:[C]([C][C][C]([C])[C][C]=[C])=C([C])[C];301.1457:[C]([C])C1([C])[C][C]=C2[C]O[C]C2([C]1[C]=[C]OC([C]=C([C])[C])=O)[O];323.1928:[C]([C])C1([C])[C][C]=C2[C]O[C]3[C]C([C])(O[C])OC23[C]1[C]=[C]O[C]=O 430.271924316 CNP0351951 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H11]+;93.0718:[C7H11-2H]+;147.1162:[C11H17-2H]+;301.1457:[C18H23O4-2H]+;323.1928:[C18H24O5+2H]+H+ UHFFFAOYSA YNJGXQUTVLYUEZ 190.5619862415625 81.0695_799.2;83.0856_754.8;93.0718_799.2;147.1162_910.2;301.1457_799.2;323.1928_754.8 6 13 138 138_CNP0351951 0.688969360288704
0.4566073107663493 InChI=1S/C26H38O5/c1-4-5-6-23(29)31-16-22(28)26(30)14-11-21-19-8-7-17-15-18(27)9-12-24(17,2)20(19)10-13-25(21,26)3/h15,19-21,30H,4-14,16H2,1-3H3 1492.0;1392.0;1439.0;1492.0;1439.0;1144.0;1203.0 2 81.0695:[C][C][C][C]([C])[C];83.0856:[C][C][C][C]([C])[C];93.0718:[C]1[C][C][C]=[C][C]1[C];119.0866:[C]1[C]C(=[C])C([C])([C])[C][C]1;147.1162:[C]1[C]C2=[C][C][C][C]C2([C])[C][C]1;149.0942:[C]1[C]C2=[C]C([C][C][C]2[C][C]1)=O;395.2432:[C]([C])[C][C]C(=O)O[C]C([C]1[C][C][C]2[C]3[C][C]C4=[C][C][C][C]C4([C])[C]3[C][C]C21[C])=O 430.271924316 CNP0288447 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;93.0718:[C7H8]+H+;119.0866:[C9H12-H]+;147.1162:[C11H14]+H+;149.0942:[C10H11O+H]+H+;395.2432:[C26H36O3-H]+ UHFFFAOYSA MNUBULQALPTXLU 190.19051370669396 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;395.2432_999.0 7 13 138 138_CNP0288447 0.7554955365260498
0.4566073107663493 InChI=1S/C26H38O5/c1-23(2,3)22(29)31-15-21(28)26(30)13-10-20-18-7-6-16-14-17(27)8-11-24(16,4)19(18)9-12-25(20,26)5/h14,18-20,30H,6-13,15H2,1-5H3 1492.0;1392.0;1439.0;1492.0;1439.0;1144.0;1203.0 2 81.0695:[C][C][C][C]([C])[C];83.0856:[C][C][C][C]([C])[C];93.0718:[C]1[C][C][C]=[C][C]1[C];119.0866:[C]1[C]C(=[C])C([C])([C])[C][C]1;147.1162:[C]1[C]C2=[C][C][C][C]C2([C])[C][C]1;149.0942:[C]1[C]C2=[C]C([C][C][C]2[C][C]1)=O;395.2432:[C]1[C]C2=[C][C][C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4C([C]OC(C([C])([C])[C])=O)=O)[C]13 430.271924316 CNP0338740 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;93.0718:[C7H8]+H+;119.0866:[C9H12-H]+;147.1162:[C11H14]+H+;149.0942:[C10H11O+H]+H+;395.2432:[C26H36O3-H]+ UHFFFAOYSA PXMGRYNNBNVZGO 190.19051370669396 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;395.2432_999.0 7 13 138 138_CNP0338740 0.7554955365260498
0.449621320133567 InChI=1S/C27H34N4O/c1-25-14-16-15-29-24-19-5-4-12-28-23(19)30-31(24)22(16)13-17(25)6-7-18-20(25)8-10-26(2)21(18)9-11-27(26,3)32/h4-5,12,15,17-18,20-21,32H,6-11,13-14H2,1-3H3 1492.0;1392.0;1156.0;1922.0;1156.0;1244.0;1244.0;2121.0 2 81.0695:[C][C][C][C]([C])[C];83.0856:[C][C][C][C]([C])[C];93.0718:[C]1[C][C][C]([C])[C]1[C];119.0866:c1([C][C]([C])[C]([C])[C][c]1)[c];147.1162:[C]1[C][C][C][C]2[C][C][C]([C])C12[C];149.0942:[C]1[C][C][C][C]2[C][C]C([C])([C]12)[O];301.1457:[c]1[c][c]nc2c1c3n[c]c4[C][C]5[C]([C][C][C][C]5[C][C])[C]c4n3n2;323.1928:[C]1[C][C]([C][C]2[C][C]C([C])(C12[C])[O])C3([C])[C]c4[c]n[c]n(c4[C][C]3)[n] 430.27326170800006 CNP0320718 C27H34N4O 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;93.0718:[C7H10-H]+;119.0866:[C9H11]+;147.1162:[C11H16-H]+;149.0942:[C10H15O-2H]+;301.1457:[C19H19N4-2H]+;323.1928:[C20H27N3O-2H]+ UHFFFAOYSA VDSIEYXGIAUGSQ 187.28064100892863 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;301.1457_799.2;323.1928_754.8 8 13 138 138_CNP0320718 0.6181495595426092
0.4344491486535495 InChI=1S/C27H34N4O/c1-18(2)25-14-23(15-26-30-31-27(32-26)22-7-5-19(3)6-8-22)20(4)13-24(25)17-29-16-21-9-11-28-12-10-21/h5-13,18,23-25,29H,14-17H2,1-4H3 1044.0;1001.0;448.0;2252.0;853.0;653.0 2 81.0695:C([C])(=[C])[C]([C])[C];83.0856:[C]([C])([C])[C][C][C];93.0718:[c]1[c]c([C])[c][c][c]1;147.1162:[C]([C])([C])[C][C][C]([C][c])C([C])=[C];230.1321:[C]([C])([C])[C]1[C][C]([C]c2nn[c]o2)C([C])=[C][C]1[C];323.1928:[c]1[c]c([C])[c][c]c1-c2nnc([C][C]3[C][C]([C][C])[C]([C]=C3[C])[C][N])o2 430.273261708 CNP0015523 C27H34N4O 81.0695:[C6H9]+;83.0856:[C6H11]+;93.0718:[C7H7+H]+H+;147.1162:[C11H17-2H]+;230.1321:[C14H20N2O-2H]+;323.1928:[C20H25N3O]+ UHFFFAOYSA SIUJIKKJQGEVLX 180.9609807236224 81.0695_799.2;83.0856_754.8;93.0718_799.2;147.1162_910.2;230.1321_732.6;323.1928_754.8 6 13 138 138_CNP0015523 0.6103436809082204
0.4020710345922429 InChI=1S/C29H35NO2/c1-21-10-9-15-29(2)17-27-24(16-26(21)29)25(28(31)32-27)20-30(18-22-11-5-3-6-12-22)19-23-13-7-4-8-14-23/h3-8,11-14,24-27H,1,9-10,15-20H2,2H3/p+1 1392.0;1404.0;405.0;1244.0;1044.0;1504.0;696.0 2 81.0695:C(=[C])([C])[C][C][C];83.0856:[C]([C])[C]([C])[C][C];93.0718:[c]1[c][c][c]c([c]1)[C];119.0866:[C]1[C][C][C]([C])[C]([C])C1=[C];147.1162:[c]1[c][c][c]c([c]1)[C][N+]([C])[C][C];149.0942:[C](=[C])[C]1[C][C][C]([C]C1([C])[C])[O];323.1928:[c]1[c][c][c]c([c]1)[C][N+]([C]c2[c][c][c][c][c]2)[C][C]3[C]([C])[C]([C])OC3=O 430.27405581209 CNP0061567 C29H36NO2+ 81.0695:[C6H8]+H+;83.0856:[C6H10]+H+;93.0718:[C7H7+H]+H+;119.0866:[C9H13-2H]+;147.1162:[C10H13N]+;149.0942:[C10H14O-H]+;323.1928:[C21H24NO2]+H+ UHFFFAOYSA HSBSDJNJPQPKOI 167.47453405276536 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;323.1928_754.8 7 13 138 138_CNP0061567 0.6183827859324692
0.3678975036566904 InChI=1S/C26H38O5/c1-14(27)31-17-12-19-25(4,16-7-6-15-13-30-23(29)21(15)22(16)17)10-8-18-24(2,3)20(28)9-11-26(18,19)5/h6,16-19,21-23,29H,7-13H2,1-5H3 1492.0;1392.0;1244.0;1203.0 2 81.0695:[C]([C])[C]([C])[C][C];83.0856:[C]([C])[C]([C])[C][C];149.0942:[C][C][C]1[C]([C])C([C][C][C]1[C])=O;395.2432:[C]1[C]=C2[C]O[C][C]2[C]3[C]1C4([C])[C][C][C]5C([C])([C])C([C][C]C5([C])[C]4[C][C]3O[C][C])=O 430.2719243159999 CNP0304535 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;149.0942:[C10H15O-2H]+;395.2432:[C26H36O3-H]+ UHFFFAOYSA UITHWVGXMVBRMY 153.24024290027398 81.0695_799.2;83.0856_754.8;149.0942_821.4;395.2432_999.0 4 13 138 138_CNP0304535 0.7201221389730086
0.3455689610127627 InChI=1S/C26H38O5/c1-16(2)12-23(28)30-11-9-21-24-19(15-31-22(24)13-17(3)27)18-14-26(21,6)10-8-20(18)25(4,5)29-7/h9,11-12,18,20-22H,8,10,13-15H2,1-7H3 1156.0;1056.0;1244.0;896.0;796.0 2 81.0695:[C][C][C][C]([C])[C];83.0856:[C][C][C][C]([C])[C];93.0718:[C]1[C][C][C][C][C]1[C];230.1321:[C]1[C][C][C]2[C]C1([C])[C]C3=C2[C]O[C]3[C]C([C])=O;301.1457:[C]1[C][C][C]2[C]C1([C])[C]([C]=[C]O[C]=O)C3=C2[C]O[C]3[C]C([C])=O 430.271924316 CNP0199781 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;93.0718:[C7H11-2H]+;230.1321:[C15H20O2-2H]+;301.1457:[C18H22O4-H]+ UHFFFAOYSA GTMBXTBPXJSKGF 143.93974136287417 81.0695_799.2;83.0856_754.8;93.0718_799.2;230.1321_732.6;301.1457_799.2 5 13 138 138_CNP0199781 0.677513981449143
0.3267652501935678 InChI=1S/C26H38O5/c1-7-17(2)23(27)31-21(19-12-14-30-16-19)15-26(5)18(3)11-13-25(4)20(24(28)29-6)9-8-10-22(25)26/h9,12,14,16-18,21-22H,7-8,10-11,13,15H2,1-6H3 1244.0;1044.0;1044.0;1244.0;1244.0;1056.0;1256.0 2 81.0695:[C]([C])([C])[C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];93.0718:[C]=1[C][C][C][C]([C])[C]1;119.0866:[C]=1[C][C][C]C([C])([C][C])[C]1;147.1162:[C]=1[C][C][C]C([C])([C][C][C][C])[C]1;149.0942:[c]1[c]c([c]o1)[C][C][C]([C])[C][C];301.1457:[C]=1[C][C][C](C([C])([C])C1C(=O)O[C])[C]([C])[C][C](c2[c][c]o[c]2)[O] 430.2719243159999 CNP0247390 C26H38O5 81.0695:[C6H11-2H]+;83.0856:[C6H11]+;93.0718:[C7H9]+;119.0866:[C9H13-2H]+;147.1162:[C11H17-2H]+;149.0942:[C10H13O]+;301.1457:[C18H23O4-2H]+ UHFFFAOYSA IPKOQYBFWVEKCT 136.10743702615093 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;301.1457_799.2 7 13 138 138_CNP0247390 0.5972490750976885
0.310087515973854 InChI=1S/C22H34N6O3/c1-30-12-6-11-27(13-17-7-5-10-26-9-4-3-8-18(17)26)19(29)14-28-16-25-20-21(28)23-15-24-22(20)31-2/h15-18H,3-14H2,1-2H3 958.0;2122.0 2 301.1457:[C]1[C][C][N][C][C]1[C][N]C([C]n2[c]nc3c2n[c]nc3O[C])=O;323.1928:[C]([C])[C][C]N([C][C][C]O[C])C([C]n1[c]nc(c1[n])c([n])O[C])=O 430.26923894800007 CNP0410964 C22H34N6O3 301.1457:[C14H17N6O2]+;323.1928:[C15H22N5O3+2H]+H+ UHFFFAOYSA NSOXPGCJXMAZHN 129.16066511970155 301.1457_799.2;323.1928_754.8 2 13 138 138_CNP0410964 0.5469324397403008
0.3026850212801912 InChI=1S/C30H38S/c1-3-9-21(10-4-1)23-17-19-27-25(23)13-7-15-29(27)31-30-16-8-14-26-24(18-20-28(26)30)22-11-5-2-6-12-22/h1-6,9-12,23-30H,7-8,13-20H2 968.0;1068.0;1168.0;696.0;1496.0;1244.0 2 81.0695:[C]1[C][C][C][C][C]1;83.0856:[C]1[C][C][C][C][C]1;93.0718:[C]1[C][C][C][C]([C])[C]1;119.0866:[c]1[c][c][c]c([c]1)[C][C][C];147.1162:[C]1[C][C][C][C]2[C][C][C]([c][c])[C]12;323.1928:[c]1[c][c][c]c([c]1)[C][C]2[C][C][C][C]([C]2)S[C]3[C][C][C][C]4[C][C][C][C]43 430.269422216 CNP0356471 C30H38S 81.0695:[C6H9]+;83.0856:[C6H9+H]+H+;93.0718:[C7H11-2H]+;119.0866:[C9H10]+H+;147.1162:[C11H15]+;323.1928:[C22H29S-2H]+ UHFFFAOYSA NPEIUOKAKUOBBU 126.07730610353543 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;323.1928_754.8 6 13 138 138_CNP0356471 0.5602491861003039
0.2925455071725839 InChI=1S/C26H38O5/c1-9-16(5)13-22(27)31-24-20-11-12-21(30-25(29)17(6)10-2)18(7)26(20,8)14-19(15(3)4)23(24)28/h10,13,18-21,24H,3,9,11-12,14H2,1-2,4-8H3 1103.0;1203.0;1592.0;1056.0;896.0 2 81.0695:[C]([C])C([C])=[C][C];83.0856:[C]([C])C([C])=[C][C];93.0718:C(=[C])([C])[C][C][C][C];149.0942:C(=[C])([C])[C]1[C][C]([C])[C][C]C1=O;323.1928:[C]([C])=C([C])C(=O)O[C]1[C][C][C]2[C](C([C][C]C2([C])[C]1[C])=O)O[C]=O 430.271924316 CNP0301161 C26H38O5 81.0695:[C6H9]+;83.0856:[C6H9+H]+H+;93.0718:[C7H11-2H]+;149.0942:[C10H13O]+;323.1928:[C18H24O5+2H]+H+ UHFFFAOYSA QHZDVWIQIIDNDG 121.8538971668158 81.0695_799.2;83.0856_754.8;93.0718_799.2;149.0942_821.4;323.1928_754.8 5 13 138 138_CNP0301161 0.6810358653806592
0.2867750189204457 InChI=1S/C26H38O5/c1-19(2)9-7-10-20(3)11-8-12-21(4)15-16-26(18-25(29)30-6)17-23(31-22(5)27)13-14-24(26)28/h9,11,13-15,23H,7-8,10,12,16-18H2,1-6H3 796.0;348.0;1160.0;1160.0;1144.0 2 81.0695:[C]([C])C([C])=[C][C];83.0856:[C]([C][C])=C([C])[C];93.0718:[C][C][C]C([C])=[C][C];147.1162:[C][C][C]C([C])=[C][C][C]C([C])=[C];323.1928:[C]([C][C]C([C])=[C][C]C([C][C]OC([C])=O)([C]C(=O)O[C])[C]=O)=[C][C] 430.2719243159999 CNP0346545 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H11]+;93.0718:[C7H11-2H]+;147.1162:[C11H17-2H]+;323.1928:[C18H25O5+H]+H+ UHFFFAOYSA QGSGXSGJCAHWTQ 119.45031733106894 81.0695_799.2;83.0856_754.8;93.0718_799.2;147.1162_910.2;323.1928_754.8 5 13 138 138_CNP0346545 0.6994777028835419
0.2721614454716328 InChI=1S/C26H38O5/c1-18(2)15-23(27)31-17-26-13-9-19(3)25(4,12-10-20-11-14-30-16-20)22(26)8-6-7-21(26)24(28)29-5/h7,11,14,16,18-19,22H,6,8-10,12-13,15,17H2,1-5H3 1244.0;1044.0;2282.0;796.0;1256.0 2 81.0695:[C]([C])([C])[C]([C])[C];83.0856:[C]([C])([C])[C]([C])[C];147.1162:[C]([C]c([c][c])[c])[C]([C])[C]([C])[C];149.0942:[C]([C]c1[c][c]o[c]1)[C]([C])[C][C];301.1457:[C]=1[C][C][C]([C]([C])[C][C]c2[c][c]o[c]2)C([C])([C][O])C1C(=O)O[C] 430.271924316 CNP0227416 C26H38O5 81.0695:[C6H11-2H]+;83.0856:[C6H11]+;147.1162:[C11H16-H]+;149.0942:[C10H14O-H]+;301.1457:[C18H23O4-2H]+ UHFFFAOYSA HZKYYHOWGIOIOU 113.36332972533948 81.0695_799.2;83.0856_754.8;147.1162_910.2;149.0942_821.4;301.1457_799.2 5 13 138 138_CNP0227416 0.5948882506762266
0.2658147148158533 InChI=1S/C26H38O5/c1-15-17-8-9-19-23(3)11-7-12-24(4,21(27)29-6)18(23)10-13-26(19,14-17)20(15)30-22(28)25(5)16(2)31-25/h16-20H,1,7-14H2,2-6H3 1392.0;1392.0;1492.0;1056.0;1056.0;1056.0;1144.0 2 81.0695:[C][C][C]([C])[C]=[C];83.0856:[C]([C])[C]([C])[C][C];93.0718:[C]([C][C]([C])[C]=[C])[C];119.0866:[C]1[C][C]2[C][C]([C]1)[C]C2=[C];147.1162:[C]1[C][C]2[C]C([C][C])([C]1)[C]C2=[C];149.0942:[C]1[C][C]2[C]C([C])([C]1)[C](C2=[C])[O];230.1321:[C]1[C][C]2[C]C3([C][C][C][C]([C])[C]13)[C](C2=[C])O[C]=O 430.2719243159999 CNP0198768 C26H38O5 81.0695:[C6H9]+;83.0856:[C6H10]+H+;93.0718:[C7H10-H]+;119.0866:[C9H11]+;147.1162:[C11H15]+;149.0942:[C10H13O]+;230.1321:[C15H19O2-H]+ UHFFFAOYSA ZLUFZWBQPPVUMF 110.7197278045669 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4;230.1321_732.6 7 13 138 138_CNP0198768 0.6234978347920002
0.2433145462835415 InChI=1S/C26H38O5/c1-16(2)12-23(28)30-11-9-22-20-14-26(6,29-7)31-24(20)21(15-27)19-13-25(22,5)10-8-18(19)17(3)4/h9,11-12,15,17-20,22H,8,10,13-14H2,1-7H3 1492.0;796.0;1244.0;1504.0;1256.0 2 81.0695:[C]([C])[C]([C])[C][C];83.0856:[C][C][C][C]([C])[C];93.0718:[C]1[C][C][C][C][C]1[C];149.0942:[C]([C])([C])[C]([C])[C]([C])C([C]=O)=[C];301.1457:[C]1[C][C]([C]([C])[C])[C]2[C]C1([C])[C]([C]=[C]O[C]=O)[C]C(=C2[C]=O)[O] 430.271924316 CNP0197985 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H12-H]+;93.0718:[C7H11-2H]+;149.0942:[C10H14O-H]+;301.1457:[C18H23O4-2H]+ UHFFFAOYSA JXTSCYYSAKVTKY 101.34773898453388 81.0695_799.2;83.0856_754.8;93.0718_799.2;149.0942_821.4;301.1457_799.2 5 13 138 138_CNP0197985 0.6044107819519031
0.2391435995056344 InChI=1S/C26H38O5/c1-17(2)14-22(27)31-21-15-19(24(28)29-6)20(9-8-18-10-13-30-16-18)26(5)12-7-11-25(3,4)23(21)26/h10,13,15-17,20-21,23H,7-9,11-12,14H2,1-6H3 1934.0;796.0;2182.0;1392.0;1256.0 2 81.0695:[C][C]c([c][c])[c];83.0856:[C]([C][C])[C]([C])[C];93.0718:[C]([C]c([c][c])[c])[C];149.0942:[C]([C]c1[c][c]o[c]1)[C][C]([C])[C];301.1457:[C]([C]c1[c][c]o[c]1)[C]2C(=[C][C]([C]C2([C])[C][C][C])[O])C(=O)O[C] 430.271924316 CNP0122334 C26H38O5 81.0695:[C6H7+H]+H+;83.0856:[C6H12-H]+;93.0718:[C7H8]+H+;149.0942:[C10H13O]+;301.1457:[C18H23O4-2H]+ UHFFFAOYSA OICHLHBLZLTLAR 99.61041570558322 81.0695_799.2;83.0856_754.8;93.0718_799.2;149.0942_821.4;301.1457_799.2 5 13 138 138_CNP0122334 0.5670112428240568
0.2391435995056344 InChI=1S/C26H38O5/c1-7-17(2)23(27)31-21-15-19(24(28)29-6)20(10-9-18-11-14-30-16-18)26(5)13-8-12-25(3,4)22(21)26/h11,14-17,20-22H,7-10,12-13H2,1-6H3 1934.0;796.0;2182.0;1392.0;1256.0 2 81.0695:[C][C]c([c][c])[c];83.0856:[C]([C][C])[C]([C])[C];93.0718:[C]([C]c([c][c])[c])[C];149.0942:[C]([C]c1[c][c]o[c]1)[C][C]([C])[C];301.1457:[C]([C]c1[c][c]o[c]1)[C]2C(=[C][C]([C]C2([C])[C][C][C])[O])C(=O)O[C] 430.271924316 CNP0197751 C26H38O5 81.0695:[C6H7+H]+H+;83.0856:[C6H12-H]+;93.0718:[C7H8]+H+;149.0942:[C10H13O]+;301.1457:[C18H23O4-2H]+ UHFFFAOYSA LYAZLUMUGFCDIG 99.61041570558322 81.0695_799.2;83.0856_754.8;93.0718_799.2;149.0942_821.4;301.1457_799.2 5 13 138 138_CNP0197751 0.5670112428240568
0.2220116215123911 InChI=1S/C26H38O5/c1-16(2)12-22(27)29-11-9-21-18-14-26(6,28-7)31-23(18)19-15-30-24(3,4)20-8-10-25(21,5)13-17(19)20/h9,11-12,17-18,20-21H,8,10,13-15H2,1-7H3 1492.0;1392.0;1504.0;1244.0 2 81.0695:[C]([C][C])[C]([C])[C];83.0856:[C]([C][C])[C]([C])[C];149.0942:[C]1([C])C([C]OC([C])([C])[C]1[C])=[C];301.1457:[C]1[C][C][C]2[C]C1([C])[C]([C]=[C]O[C]=O)[C]3[C]C([C])(O[C])OC3=[C]2 430.271924316 CNP0216575 C26H38O5 81.0695:[C6H10-H]+;83.0856:[C6H10]+H+;149.0942:[C10H14O-H]+;301.1457:[C18H23O4-2H]+ UHFFFAOYSA PBTSCDOXHCLFIL 92.4744377689224 81.0695_799.2;83.0856_754.8;149.0942_821.4;301.1457_799.2 4 13 138 138_CNP0216575 0.5749627594791356
0.2116983614487062 InChI=1S/C26H38O5/c1-6-16(2)20(27)31-21-25-13-10-18-23(3,11-7-12-24(18,4)22(28)29-5)19(25)9-8-17(14-25)26(21)15-30-26/h6,17-19,21H,7-15H2,1-5H3 1392.0;1392.0;1492.0;1492.0;1056.0;1604.0 2 81.0695:[C]1[C][C][C][C][C]1;83.0856:[C]([C])[C]([C])[C][C];93.0718:[C]1[C][C][C][C]([C])[C]1;147.1162:[C]1[C][C][C][C]2[C][C][C][C]([C])[C]12;149.0942:[C]1[C][C]2[C]C([C])([C]1)[C]C32[C]O3;230.1321:[C]([C])=C([C])C(=O)O[C]1C2([C][C])[C][C]([C][C][C]2)[C]1 430.271924316 CNP0115122 C26H38O5 81.0695:[C6H8]+H+;83.0856:[C6H10]+H+;93.0718:[C7H10-H]+;147.1162:[C11H16-H]+;149.0942:[C10H13O]+;230.1321:[C15H20O2-2H]+ UHFFFAOYSA CGNRSXHCMQZVBZ 88.17865847837423 81.0695_799.2;83.0856_754.8;93.0718_799.2;147.1162_910.2;149.0942_821.4;230.1321_732.6 6 13 138 138_CNP0115122 0.583906639564934
0.1879731043302791 InChI=1S/C26H38O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-16,18-20,24H,5-14H2,1-4H3 1044.0;1044.0;1539.0;1044.0;1144.0 2 81.0695:[C]1[C][C][C]([C])[C]1;83.0856:[C][C][C][C]([C])[C];93.0718:[C]1[C][C][C][C][C]1[C];149.0942:[C]1[C][C]C2([C])[C]1[C][C][C]C2=O;230.1321:[C]1[C][C]C2([C])[C]1[C]3[C]([C]C2=O)[C]([C])[C][C]C3=O 430.271924316 CNP0265361 C26H38O5 81.0695:[C6H9]+;83.0856:[C6H11]+;93.0718:[C7H10-H]+;149.0942:[C10H13O]+;230.1321:[C15H19O2-H]+ UHFFFAOYSA JOLKBUSRBZYZEH 78.29638385687558 81.0695_799.2;83.0856_754.8;93.0718_799.2;149.0942_821.4;230.1321_732.6 5 13 138 138_CNP0265361 0.5628643595805551
0.1806107733247351 InChI=1S/C26H38O5/c1-7-17(2)23(27)31-22-12-14-25(4)20(10-9-19-13-15-30-16-19)18(3)8-11-21(25)26(22,5)24(28)29-6/h13,15-17,20-22H,3,7-12,14H2,1-2,4-6H3 1044.0;1144.0;1244.0;1244.0;1244.0;696.0 2 81.0695:[C][C]C(=[C])[C][C];83.0856:[C][C]C(=[C])[C][C];93.0718:[C]([C])[C]C(=[C])[C][C];119.0866:[C]1[C]C(=[C])[C]([C])[C]([C])[C]1;147.1162:[C]1[C]C(=[C])[C]([C])C([C])([C][C])[C]1;149.0942:[C]([C]c1[c][c]o[c]1)[C]C(=[C])[C] 430.271924316 CNP0274943 C26H38O5 81.0695:[C6H9]+;83.0856:[C6H9+H]+H+;93.0718:[C7H11-2H]+;119.0866:[C9H13-2H]+;147.1162:[C11H17-2H]+;149.0942:[C10H12O]+H+ UHFFFAOYSA MFXZERJGESJYPE 75.22975421033527 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4 6 13 138 138_CNP0274943 0.5211707482707988
0.1549916881450176 InChI=1S/C26H38O5/c1-16-14-19-20(23(4)10-11-25(15-22(16)23)29-12-13-30-25)6-8-24(5)21(19)7-9-26(24,17(2)27)31-18(3)28/h19-21H,6-15H2,1-5H3 1392.0;1392.0;1680.0;1492.0;1492.0;1256.0 2 81.0695:C([C])([C][C])=[C][C];83.0856:[C][C][C]([C])[C][C];93.0718:[C]1[C][C]([C])[C][C][C]1;119.0866:C=1([C])[C][C][C]([C])[C]([C])[C]1;147.1162:[C][C]C1([C])[C]([C])[C][C]C([C])=[C]1;149.0942:[C]([C])C1([C])[C][C][C][C]1C([C])=O 430.271924316 CNP0074326 C26H38O5 81.0695:[C6H8]+H+;83.0856:[C6H10]+H+;93.0718:[C7H9]+;119.0866:[C9H12-H]+;147.1162:[C11H16-H]+;149.0942:[C10H15O-2H]+ UHFFFAOYSA UOYMGHSCINLOBK 64.55864392336191 81.0695_799.2;83.0856_754.8;93.0718_799.2;119.0866_910.2;147.1162_910.2;149.0942_821.4 6 13 138 138_CNP0074326 0.5929034315890237
1.0 InChI=1S/C10H16N2O2/c1-6(2)9-7-4-3-5-8(13)12(7)10(14)11-9/h6-7,9H,3-5H2,1-2H3,(H,11,14) 653.0;796.0;753.0;796.0;360.0;448.0;348.0;1101.0;753.0;1309.0;1001.0;1409.0;653.0;1506.0;1449.0;1061.0;653.0;961.0;961.0;753.0;1061.0;1013.0;1549.0;1463.0;1463.0;1113.0;1263.0;1001.0;1306.0;1101.0;958.0;1814.0;753.0;1449.0;1001.0;653.0;1101.0;653.0;1714.0;653.0;753.0;1113.0;1158.0;1013.0;1013.0;1101.0;958.0;1113.0;1757.0;1001.0;1044.0;1614.0;958.0;1266.0;1013.0;1366.0;1044.0;753.0;1213.0;1044.0;653.0;653.0;753.0;1113.0;708.0;808.0;1628.0;1406.0;1728.0;1506.0;1056.0;710.0;348.0;610.0;1213.0;348.0;610.0;1861.0;448.0;796.0;753.0 2 41.04:[C][C][C];45.0643:[C]([C])[C];54.0434:[C]([C][C])[C];55.0534:[C]([C])([C])[C];56.0491:[C]([C])[C][N];57.0203:N([C])=[C][O];57.057:[C]([C])[C][N];57.0692:[C]([C])([C])[C];67.0537:[C]([C])([C])[C][C];68.0208:[C]([C])[N][C]=O;69.0572:[C]([C])([C])[C][N];70.0348:[C][C][C][C]=O;70.065:[C]([C])([C])[C][N];71.0685:[C]([C])([C])[C][N];72.0519:[C][C][C][C]=O;72.0806:[C]([C])([C])[C][N];80.048:[C]([C])([C])[C]N=[C];81.0208:[C]([C])[N]C([C])=O;81.033:[C]([C][C][C]=O)[C];81.0436:[C]([C][C][C]=O)[C];82.0658:[C]([C])([C])[C]N=[C];83.049:[C]([C][C][C]=O)[C];84.031:[C]1[C][N]C(=N1)[O];84.0826:[C]([C])([C])[C][C][C];85.0361:[C]1[C][N]C(=N1)[O];85.0515:[C][C][C]C([N])=O;95.0628:[C]([C])([C])[C]([C][C])[N];96.0446:[C]1[C][C]C([N][C]1)=O;96.9949:[N]=C(N([C])[C]=O)[O];97.0391:[C]1([C])[C]N=C([N]1)[O];98.0601:[C]1[C][C]C([N][C]1)=O;99.0523:[C]1([C])[C]N=C([N]1)[O];99.0641:[C]([C])([C])[C]N=[C][O];99.0928:[C]([C])([C])[C]([C][C])[N];100.0759:[C]([C])([C])[C]N=[C][O];101.0798:[C]([C])([C])[C]N=[C][O];107.0495:[C]([C])([C])[C]1[C][N][C]=N1;108.0408:[C]1[C][C]C([N][C]1[C])=O;109.0736:[C]([C])([C])[C]1[C][N][C]=N1;109.0876:[C]([C])([C])[C]1[C][N][C]=N1;110.0473:[C]([C])[C]1[C][N]C(=N1)[O];110.0604:[C]1[C][C]C([N][C]1[C])=O;110.0818:[C]([C])([C])[C]1[C][N][C]=N1;111.0334:[C]([C])N(C([C])=O)[C][O];111.0548:[C]([C])[C]1[C][N]C(=N1)[O];112.0263:[C]1[C]N([C]=O)C(=N1)[O];112.1124:[C]([C])[C][C]([C]([C])[C])[N];113.0716:[C]([C])([C])[C]N=C([N])[O];114.0559:[C][C][C]C([N][C][O])=O;123.0945:[C]([C])([C])[C]1[C]([C])[N][C]=N1;124.1118:[C]([C][C])[C][C]([C]([C])[C])[N];125.0325:[C]1([C])[C]N=C(N1[C]=O)[O];125.0711:[C]([C])([C])[C]1[C][N]C(=N1)[O];125.1153:[C]([C])([C])[C]1[C]([C])[N][C]=N1;126.0426:[C]1([C])[C]N=C(N1[C]=O)[O];126.0799:[C]([C])([C])[C]1[C][N]C(=N1)[O];127.0871:[C]([C])([C])[C]1[C][N]C(=N1)[O];128.0887:[C]([C])([C])[C]1[C][N]C(=N1)[O];135.093:[C]([C])[C]1[C]([C]([C])[C])N=[C][N]1;136.0693:[C]1[C][C]C(N2[C]1[C]N=[C]2)=O;137.0704:[C]1[C][C]C(N2[C]1[C]N=[C]2)=O;141.1384:[C]([C][C][C]=O)[C][C][C]([C])[C];142.1237:[C]([C])[C][C]([C]([C])[C])N=[C][O];142.1416:[C]([C][C][C]=O)[C][C][C]([C])[C];143.1281:[C]([C])[C][C]([C]([C])[C])N=[C][O];151.0883:[C]([C])([C])[C]1[C]([C])N([C]=O)[C]=N1;152.1059:[C]1[C][C]C([N][C]1[C][C]([C])[C])=O;153.0659:[C]1[C][C]C(N2[C]1[C]N=C2[O])=O;153.1105:[C]1[C][C]C([N][C]1[C][C]([C])[C])=O;153.1402:[C]([C][C])[C]1[C]([C]([C])[C])N=[C][N]1;154.0737:[C]1[C][C]C(N2[C]1[C]N=C2[O])=O;154.1225:[C]1[C][C]C([N][C]1[C][C]([C])[C])=O;154.1552:[C]1[C][C][C][N][C]1[C]([C]([C])[C])[N];155.0796:[C]1[C][C]C(N2[C]1[C]N=C2[O])=O;156.0814:[C]([C])([C])[C]1[C]N([C]=O)C(=N1)[O];167.1094:[C]([C][C])[C]1[C]([C]([C])[C])N=C([N]1)[O];169.1336:[C]([C][C])[C]1[C]([C]([C])[C])N=C([N]1)[O];170.0999:[C]([C])([C])[C]1[C]([C])N([C]=O)C(=N1)[O];170.1372:[C]([C][C])[C]1[C]([C]([C])[C])N=C([N]1)[O];179.1161:[C]1[C][C]C(N2[C]1[C]([C]([C])[C])N=[C]2)=O;181.1056:[C]1[C][C]C(N2[C]1[C]([C][C])N=C2[O])=O 196.121177752 CNP0354822 C10H16N2O2 41.04:[C3H6-H]+;45.0643:[C3H7+H]+H+;54.0434:[C4H7-H]+;55.0534:[C4H8-H]+;56.0491:[C3H5N]+H+;57.0203:[C2H2NO]+H+;57.057:[C3H5N+H]+H+;57.0692:[C4H8]+H+;67.0537:[C5H9-2H]+;68.0208:[C3H3NO-H]+;69.0572:[C4H8N-H]+;70.0348:[C4H6O]+;70.065:[C4H8N]+;71.0685:[C4H8N]+H+;72.0519:[C4H6O+H]+H+;72.0806:[C4H8N+H]+H+;80.048:[C5H6N]+;81.0208:[C4H5NO-2H]+;81.033:[C5H7O-2H]+;81.0436:[C5H7O-2H]+;82.0658:[C5H6N+H]+H+;83.049:[C5H7O]+;84.031:[C3H3N2O]+H+;84.0826:[C6H11]+H+;85.0361:[C3H3N2O+H]+H+;85.0515:[C4H6NO]+H+;95.0628:[C6H11N-2H]+;96.0446:[C5H7NO-H]+;96.9949:[C3H2N2O2-H]+;97.0391:[C4H5N2O]+;98.0601:[C5H7NO]+H+;99.0523:[C4H5N2O+H]+H+;99.0641:[C5H9NO]+;99.0928:[C6H11N+H]+H+;100.0759:[C5H9NO]+H+;101.0798:[C5H9NO+H]+H+;107.0495:[C6H8N2-H]+;108.0408:[C6H8NO-2H]+;109.0736:[C6H8N2]+H+;109.0876:[C6H8N2]+H+;110.0473:[C5H7N2O-H]+;110.0604:[C6H8NO]+;110.0818:[C6H8N2+H]+H+;111.0334:[C5H6NO2-H]+;111.0548:[C5H7N2O]+;112.0263:[C4H3N2O2]+H+;112.1124:[C7H13N]+H+;113.0716:[C5H9N2O]+;114.0559:[C5H7NO2]+H+;123.0945:[C7H10N2]+H+;124.1118:[C8H15N-H]+;125.0325:[C5H5N2O2]+;125.0711:[C6H10N2O-H]+;125.1153:[C7H10N2+2H]+H+;126.0426:[C5H5N2O2]+H+;126.0799:[C6H10N2O]+;127.0871:[C6H10N2O]+H+;128.0887:[C6H10N2O+H]+H+;135.093:[C8H12N2-H]+;136.0693:[C7H7N2O]+H+;137.0704:[C7H7N2O+H]+H+;141.1384:[C9H15O+H]+H+;142.1237:[C8H14NO+H]+H+;142.1416:[C9H15O+2H]+H+;143.1281:[C8H14NO+2H]+H+;151.0883:[C8H10N2O]+H+;152.1059:[C9H15NO-H]+;153.0659:[C7H9N2O2]+;153.1105:[C9H15NO]+;153.1402:[C9H14N2+2H]+H+;154.0737:[C7H9N2O2]+H+;154.1225:[C9H15NO]+H+;154.1552:[C9H15N2+2H]+H+;155.0796:[C7H9N2O2+H]+H+;156.0814:[C7H10N2O2+H]+H+;167.1094:[C9H16N2O-H]+;169.1336:[C9H16N2O]+H+;170.0999:[C8H12N2O2+H]+H+;170.1372:[C9H16N2O+H]+H+;179.1161:[C10H14N2O]+H+;181.1056:[C9H13N2O2]+ UHFFFAOYSA LGBLJRRKJGMNEN 698.6229898423534 41.04_2.7;45.0643_2.6;54.0434_1.9;55.0534_24.4;56.0491_7.4;57.0203_2.1;57.057_3.8;57.0692_2.1;67.0537_2.4;68.0208_2.2;69.0572_3.8;70.0348_2.1;70.065_406.6;71.0685_30.2;72.0519_1.9;72.0806_162.6;80.048_7.1;81.0208_2.0;81.033_2.6;81.0436_2.7;82.0658_5.2;83.049_2.2;84.031_5.9;84.0826_3.8;85.0361_4.1;85.0515_2.8;95.0628_2.6;96.0446_2.0;96.9949_3.4;97.0391_17.4;98.0601_220.7;99.0523_4.8;99.0641_8.1;99.0928_6.2;100.0759_243.9;101.0798_10.1;107.0495_2.0;108.0408_2.4;109.0736_5.5;109.0876_10.0;110.0473_2.3;110.0604_7.0;110.0818_3.3;111.0334_2.0;111.0548_2.2;112.0263_9.9;112.1124_18.6;113.0716_6.2;114.0559_5.8;123.0945_7.7;124.1118_406.6;125.0325_3.3;125.0711_19.7;125.1153_32.5;126.0426_8.9;126.0799_2.1;127.0871_23.2;128.0887_4.5;135.093_3.9;136.0693_2.3;137.0704_25.6;141.1384_348.5;142.1237_3.0;142.1416_29.0;143.1281_2.2;151.0883_2.0;152.1059_27.9;153.0659_61.6;153.1105_9.6;153.1402_26.7;154.0737_441.4;154.1225_8.2;154.1552_2.2;155.0796_30.2;156.0814_6.6;167.1094_2.8;169.1336_999.0;170.0999_2.0;170.1372_94.1;179.1161_2.2;181.1056_10.3 81 139 20 20_CNP0354822 1.0
0.913505769087586 InChI=1S/C10H16N2O2/c1-9-3-11-4-10(2,8(9)14)6-12(5-9)7-13/h7,11H,3-6H2,1-2H3 405.0;1044.0;796.0;1001.0;843.0;796.0;710.0;348.0;1406.0;1306.0;1001.0;653.0;1001.0;1406.0;1101.0;1506.0;1144.0;796.0;1044.0;1044.0;696.0;1144.0;1506.0;958.0;1001.0;1001.0;1449.0;1506.0;1349.0;958.0;1449.0;958.0;1058.0;1506.0;1244.0;1406.0;1439.0;1044.0;1306.0;1101.0;1506.0;1639.0;1306.0;1101.0;1396.0;1396.0;1306.0;696.0;1001.0;1001.0;1101.0;1553.0;1158.0;1101.0;1463.0;1201.0;1144.0;753.0;653.0;610.0;1148.0;1101.0;610.0;1248.0;1001.0;1001.0;305.0 2 41.04:[C]([C])[C];45.0643:[N]([C])[C];54.0434:[C]([C])([C])[C];55.0534:[C]([C])([C])[C];56.0491:[C]([C])[C][N];57.0203:[N]([C])[C]=O;57.057:[C]([C])[C][N];57.0692:[C]([C])([C])[C];68.0208:[C]([C])([C])[C]=O;68.0501:[C]([C])([C][N])[C];69.0572:[C]([C])[C][N][C];70.0348:N([C])([C])[C]=O;70.065:[C]([C])[C][N][C];71.0685:[C]([C])[C][N][C];72.0519:N([C])([C])[C]=O;72.0806:[C]([C])[C][N][C];73.0828:[C]([C])([C][N])[C];83.049:C([C])([C])([C])[C]=O;84.0826:[C]([C])([C][N][C])[C];85.0515:[C]([C])[C][N][C]=O;95.0495:[C]([C])([C])C([C][C])=O;96.0446:[C]([C])([C])[C][N][C]=O;97.0757:[C]([C])([C])C([C][C])=O;98.0601:C([C])([C][N])([C])[C]=O;98.0764:[C]([C])([C])C([C][C])=O;99.0641:C([C])([C][N])([C])[C]=O;100.0759:C([C])([C][N])([C])[C]=O;101.0798:[C]([C])([C])[C][N][C]=O;108.0408:[C]1[C][N][C][C]([C])C1=O;109.0736:[C]([C])([C])C([C]([C])[C])=O;109.0876:[C]1([C])[C][N][C][C]([C])[C]1;110.0604:[C]1[C][N][C][C]([C])C1=O;110.0818:[C]([C])([C])C([C]([C])[C])=O;111.0334:[C]([C])([C][N][C]=O)[C]=O;111.0548:[C]([C])([C][N])[C][N][C]=O;112.1124:[C]1([C])[C][N][C][C]([C])[C]1;113.0716:[C]([C])([C][N])[C][N][C]=O;114.0559:[C]([C])([C][N][C]=O)[C]=O;123.0945:[C]1([C])[C][N][C]C([C])([C])[C]1;124.1118:[C]1([C])[C][N][C]C([C])([C])[C]1;125.1153:[C]([C])([C][N][C][C]([C])[C])[C];126.0799:[C]1([C])[C][N][C][C]([C])C1=O;127.0871:[C]([C])([C][N][C])[C][N][C]=O;128.0887:[C]([C])([C][N][C])[C][N][C]=O;129.1001:[C]([C])([C][N][C])[C][N][C]=O;135.093:C1([C])([C][N][C]C([C])([C])[C]1)[C];136.0693:[C]1([C][N][C]C([C])([C])C1=O)[C];141.1384:[C]1([C])[C][N][C][C]([C])[C][N][C]1;142.1237:[C]([C])([C])C(C([C])([C][N])[C])=O;142.1416:[C]1([C])[C][N][C][C]([C])[C][N][C]1;143.1281:[C]([C])([C][N][C])[C]N([C])[C]=O;151.0883:[C]12[C][N][C]C([C])([C][N][C]1)C2=O;152.1059:[C]12[C][N][C]C([C])([C][N][C]1)C2=O;153.1105:C1([C])([C][N][C]C([C])([C])C1=O)[C];153.1402:C12([C])[C][N][C]C([C])([C][N][C]1)[C]2;154.0737:C([C])([C][N][C])([C][N][C]=O)[C]=O;154.1225:C1([C])([C][N][C]C([C])([C])C1=O)[C];154.1552:C12([C])[C][N][C]C([C])([C][N][C]1)[C]2;155.0796:C([C])([C][N][C])([C][N][C]=O)[C]=O;156.0814:C([C])([C][N][C])([C][N][C]=O)[C]=O;167.1094:C12([C])[C][N][C]C([C])([C][N][C]1)C2=O;169.1336:C12([C])[C][N][C]C([C])([C][N][C]1)C2=O;170.0999:C([C])([C][N][C])([C]N([C])[C]=O)[C]=O;170.1372:[C]1([C])[C][N][C][C]([C])[C]N([C]1)[C]=O;179.1161:C12([C])[C][N][C]C([C])([C]N([C]1)[C])C2=O;180.1026:C1([C])([C])[C]N([C]C([C])([C])C1=O)[C]=O;181.1056:[C]12[C][N][C]C([C])([C]N([C]1)[C]=O)C2=O 196.121177752 CNP0396559 C10H16N2O2 41.04:[C3H5]+;45.0643:[C2H5N+H]+H+;54.0434:[C4H7-H]+;55.0534:[C4H7]+;56.0491:[C3H6N]+;57.0203:[C2H3NO]+;57.057:[C3H6N]+H+;57.0692:[C4H7+H]+H+;68.0208:[C4H5O-H]+;68.0501:[C4H8N-2H]+;69.0572:[C4H8N-H]+;70.0348:[C3H5NO-H]+;70.065:[C4H8N]+;71.0685:[C4H8N]+H+;72.0519:[C3H5NO]+H+;72.0806:[C4H8N+H]+H+;73.0828:[C4H8N+2H]+H+;83.049:[C5H7O]+;84.0826:[C5H10N]+;85.0515:[C4H6NO]+H+;95.0495:[C6H8O-H]+;96.0446:[C5H8NO-2H]+;97.0757:[C6H8O]+H+;98.0601:[C5H8NO]+;98.0764:[C6H8O+H]+H+;99.0641:[C5H8NO]+H+;100.0759:[C5H8NO+H]+H+;101.0798:[C5H8NO+2H]+H+;108.0408:[C6H8NO-2H]+;109.0736:[C7H10O-H]+;109.0876:[C7H11N]+;110.0604:[C6H8NO]+;110.0818:[C7H10O]+;111.0334:[C5H6NO2-H]+;111.0548:[C5H9N2O-2H]+;112.1124:[C7H11N+2H]+H+;113.0716:[C5H9N2O]+;114.0559:[C5H6NO2+H]+H+;123.0945:[C8H13N]+;124.1118:[C8H13N]+H+;125.1153:[C8H15N]+;126.0799:[C7H11NO]+H+;127.0871:[C6H11N2O]+;128.0887:[C6H11N2O]+H+;129.1001:[C6H11N2O+H]+H+;135.093:[C9H15N-2H]+;136.0693:[C8H12NO-2H]+;141.1384:[C8H15N2+H]+H+;142.1237:[C8H13NO+2H]+H+;142.1416:[C8H15N2+2H]+H+;143.1281:[C7H13N2O+H]+H+;151.0883:[C8H12N2O-H]+;152.1059:[C8H12N2O]+;153.1105:[C9H15NO]+;153.1402:[C9H15N2+H]+H+;154.0737:[C7H11N2O2-H]+;154.1225:[C9H15NO]+H+;154.1552:[C9H15N2+2H]+H+;155.0796:[C7H11N2O2]+;156.0814:[C7H11N2O2]+H+;167.1094:[C9H15N2O]+;169.1336:[C9H15N2O+H]+H+;170.0999:[C8H13N2O2]+H+;170.1372:[C9H16N2O+H]+H+;179.1161:[C10H16N2O-H]+;180.1026:[C10H15NO2-H]+;181.1056:[C9H13N2O2]+ UHFFFAOYSA VEBVOFDMDLVPKL 638.1961316382077 41.04_2.7;45.0643_2.6;54.0434_1.9;55.0534_24.4;56.0491_7.4;57.0203_2.1;57.057_3.8;57.0692_2.1;68.0208_2.2;68.0501_13.9;69.0572_3.8;70.0348_2.1;70.065_406.6;71.0685_30.2;72.0519_1.9;72.0806_162.6;73.0828_8.2;83.049_2.2;84.0826_3.8;85.0515_2.8;95.0495_2.6;96.0446_2.0;97.0757_15.1;98.0601_220.7;98.0764_2.2;99.0641_8.1;100.0759_243.9;101.0798_10.1;108.0408_2.4;109.0736_5.5;109.0876_10.0;110.0604_7.0;110.0818_3.3;111.0334_2.0;111.0548_2.2;112.1124_18.6;113.0716_6.2;114.0559_5.8;123.0945_7.7;124.1118_406.6;125.1153_32.5;126.0799_2.1;127.0871_23.2;128.0887_4.5;129.1001_1.9;135.093_3.9;136.0693_2.3;141.1384_348.5;142.1237_3.0;142.1416_29.0;143.1281_2.2;151.0883_2.0;152.1059_27.9;153.1105_9.6;153.1402_26.7;154.0737_441.4;154.1225_8.2;154.1552_2.2;155.0796_30.2;156.0814_6.6;167.1094_2.8;169.1336_999.0;170.0999_2.0;170.1372_94.1;179.1161_2.2;180.1026_63.9;181.1056_10.3 67 139 20 20_CNP0396559 0.9563704341795559
0.8633109127516405 InChI=1S/C10H16N2O2/c1-5-11-9(13)8(4)6-12(7(2)3)10(11)14/h6-7H,5H2,1-4H3 610.0;960.0;710.0;653.0;843.0;405.0;348.0;958.0;1553.0;710.0;958.0;610.0;610.0;1453.0;1017.0;710.0;917.0;917.0;610.0;1017.0;1201.0;1015.0;1001.0;1015.0;1101.0;915.0;610.0;1453.0;1353.0;958.0;1115.0;917.0;915.0;915.0;753.0;1017.0;1015.0;1158.0;1353.0;1422.0;710.0;1553.0;915.0;1158.0;1058.0;1553.0;958.0;1465.0;1860.0;610.0;915.0;1660.0;710.0;610.0;710.0;610.0;610.0;1148.0;1048.0;1017.0;1048.0;1048.0;305.0;958.0;1353.0;305.0;1453.0;405.0;653.0;710.0 2 41.04:[c]([C])[c];45.0643:[C]([C])[C];54.0434:[c]([C])[c][n];55.0534:c([C])([c])[c];56.0491:[C]([C])([C])[n];57.0203:n([C])c=O;57.057:[C]([C])([C])[n];68.0208:c([C])([c])c=O;68.0501:[C]([C])([C])n[c];69.0572:[C]([C])([C])n[c];70.0348:c([C])([c])c=O;70.065:[C]([C])([C])n[c];71.0685:[C]([C])([C])n[c];72.0519:[C]([C])nc=O;72.0806:[C]([C])([C])n[c];80.048:[C]([C])n[c][c][C];81.0208:c([C])([c])c([n])=O;82.0658:[C]([C])n[c][c][C];84.031:[C]([C])nc([n])=O;84.0826:[C]([C])n[c][c][C];85.0361:[C]([C])nc([n])=O;85.0515:[C]([C])([C])nc=O;94.066:[C]([C])n[c]c([C])[c];95.0628:[C]([C])n[c]c([C])[c];96.0446:c([C])([c])c(n[C])=O;97.0391:[C]([C])([C])nc([n])=O;98.0601:[C]([C])nc([c][C])=O;99.0523:[C]([C])([C])nc([n])=O;99.0641:[C]([C])([C])nc([n])=O;99.0928:[C]([C])([C])n[c][c][C];100.0759:[C]([C])nc([c][C])=O;101.0798:[C]([C])([C])nc([n])=O;108.0408:[C]([C])n[c]c([C])c=O;109.0876:[C]([C])([C])n[c]c([C])[c];110.0473:[C]([C])([C])n([c])c([n])=O;110.0604:[C]([C])nc(c([C])[c])=O;110.0818:[C]([C])n[c]n[C]([C])[C];111.0334:c([C])([c])c(nc=O)=O;111.0548:[C]([C])([C])nc(n[C])=O;112.0263:[C]([C])n(c=O)c([n])=O;112.1124:[C]([C])([C])n[c]c([C])[c];113.0716:[C]([C])([C])nc(n[C])=O;114.0559:[c]([C])c(n([C])c=O)=O;123.0945:[C]([C])n[c]n([c])[C]([C])[C];125.0325:c1([C])[c]nc(nc1=O)=O;125.0711:[C]([C])nc(c([C])[c][n])=O;125.1153:[C]([C])n[c]n([c])[C]([C])[C];126.0426:c1([C])[c]nc(nc1=O)=O;126.0799:[C]([C])([C])n[c]c([C])c=O;127.0871:[C]([C])nc(n[C]([C])[C])=O;128.0887:[C]([C])nc(n[C]([C])[C])=O;129.1001:[C]([C])nc(n[C]([C])[C])=O;136.0693:[C]([C])n1[c]c([C])[c]nc1=O;137.0704:[C]([C])n1[c]c([C])[c]nc1=O;143.1281:[C]([C])nc(n([c])[C]([C])[C])=O;151.0883:[C]([C])([C])n1[c]c([C])[c]nc1=O;152.1059:[C]([C])([C])n1[c]c([C])[c]nc1=O;153.0659:[C]([C])n1c(c([C])[c]nc1=O)=O;153.1105:[C]([C])([C])n[c]c([C])c(n[C])=O;153.1402:[C]([C])n[c]c([C])[c]n[C]([C])[C];154.0737:[C]([C])n1c(c([C])[c]nc1=O)=O;154.1552:[C]([C])n[c]c([C])[c]n[C]([C])[C];155.0796:[C]([C])n1c(c([C])[c]nc1=O)=O;156.0814:[C]([C])n(c=O)c(n[C]([C])[C])=O;167.1094:[C]([C])nc(c([C])[c]n[C]([C])[C])=O;169.1336:[C]([C])nc(c([C])[c]n[C]([C])[C])=O;170.0999:[C]([C])n(c=O)c(n([c])[C]([C])[C])=O;170.1372:[C]([C])nc(c([C])[c]n[C]([C])[C])=O;179.1161:[C]([C])n1[c]c([C])[c]n([C]([C])[C])c1=O;181.1056:[C]([C])([C])n1[c]c([C])c(n([C])c1=O)=O 196.121177752 CNP0221295 C10H16N2O2 41.04:[C3H4]+H+;45.0643:[C3H7+H]+H+;54.0434:[C3H4N]+;55.0534:[C4H4+2H]+H+;56.0491:[C3H7N-H]+;57.0203:[C2H2NO]+H+;57.057:[C3H7N]+;68.0208:[C4H4O]+;68.0501:[C4H7N-H]+;69.0572:[C4H8N-H]+;70.0348:[C4H4O+H]+H+;70.065:[C4H8N]+;71.0685:[C4H8N]+H+;72.0519:[C3H5NO]+H+;72.0806:[C4H8N+H]+H+;80.048:[C5H8N-2H]+;81.0208:[C4H4NO-H]+;82.0658:[C5H8N]+;84.031:[C3H5N2O-H]+;84.0826:[C5H8N+H]+H+;85.0361:[C3H5N2O]+;85.0515:[C4H7NO]+;94.066:[C6H9N-H]+;95.0628:[C6H9N]+;96.0446:[C5H6NO]+;97.0391:[C4H7N2O-2H]+;98.0601:[C5H8NO]+;99.0523:[C4H7N2O]+;99.0641:[C4H7N2O]+;99.0928:[C6H11N+H]+H+;100.0759:[C5H8NO+H]+H+;101.0798:[C4H7N2O+H]+H+;108.0408:[C6H8NO-2H]+;109.0876:[C7H11N]+;110.0473:[C5H8N2O-2H]+;110.0604:[C6H9NO-H]+;110.0818:[C6H12N2-2H]+;111.0334:[C5H4NO2]+H+;111.0548:[C5H9N2O-2H]+;112.0263:[C4H5N2O2-H]+;112.1124:[C7H11N+2H]+H+;113.0716:[C5H9N2O]+;114.0559:[C5H5NO2+2H]+H+;123.0945:[C7H13N2-2H]+;125.0325:[C5H4N2O2]+H+;125.0711:[C6H9N2O]+;125.1153:[C7H13N2]+;126.0426:[C5H4N2O2+H]+H+;126.0799:[C7H11NO]+H+;127.0871:[C6H12N2O-H]+;128.0887:[C6H12N2O]+;129.1001:[C6H12N2O]+H+;136.0693:[C7H9N2O-H]+;137.0704:[C7H9N2O]+;143.1281:[C7H13N2O+H]+H+;151.0883:[C8H11N2O]+;152.1059:[C8H11N2O]+H+;153.0659:[C7H9N2O2]+;153.1105:[C8H13N2O]+;153.1402:[C9H16N2]+H+;154.0737:[C7H9N2O2]+H+;154.1552:[C9H16N2+H]+H+;155.0796:[C7H9N2O2+H]+H+;156.0814:[C7H12N2O2]+;167.1094:[C9H16N2O-H]+;169.1336:[C9H16N2O]+H+;170.0999:[C8H13N2O2]+H+;170.1372:[C9H16N2O+H]+H+;179.1161:[C10H16N2O-H]+;181.1056:[C9H13N2O2]+ UHFFFAOYSA PATGJJNXHKBPPW 603.1288510300822 41.04_2.7;45.0643_2.6;54.0434_1.9;55.0534_24.4;56.0491_7.4;57.0203_2.1;57.057_3.8;68.0208_2.2;68.0501_13.9;69.0572_3.8;70.0348_2.1;70.065_406.6;71.0685_30.2;72.0519_1.9;72.0806_162.6;80.048_7.1;81.0208_2.0;82.0658_5.2;84.031_5.9;84.0826_3.8;85.0361_4.1;85.0515_2.8;94.066_6.2;95.0628_2.6;96.0446_2.0;97.0391_17.4;98.0601_220.7;99.0523_4.8;99.0641_8.1;99.0928_6.2;100.0759_243.9;101.0798_10.1;108.0408_2.4;109.0876_10.0;110.0473_2.3;110.0604_7.0;110.0818_3.3;111.0334_2.0;111.0548_2.2;112.0263_9.9;112.1124_18.6;113.0716_6.2;114.0559_5.8;123.0945_7.7;125.0325_3.3;125.0711_19.7;125.1153_32.5;126.0426_8.9;126.0799_2.1;127.0871_23.2;128.0887_4.5;129.1001_1.9;136.0693_2.3;137.0704_25.6;143.1281_2.2;151.0883_2.0;152.1059_27.9;153.0659_61.6;153.1105_9.6;153.1402_26.7;154.0737_441.4;154.1552_2.2;155.0796_30.2;156.0814_6.6;167.1094_2.8;169.1336_999.0;170.0999_2.0;170.1372_94.1;179.1161_2.2;181.1056_10.3 70 139 20 20_CNP0221295 0.9540888467443108
0.8479965316744419 InChI=1S/C10H16N2O2/c1-6(2)8-9(13)11-7-4-3-5-12(7)10(8)14/h6-8H,3-5H2,1-2H3,(H,11,13) 653.0;753.0;753.0;753.0;360.0;448.0;348.0;1363.0;796.0;958.0;1001.0;958.0;696.0;1321.0;1101.0;710.0;610.0;1001.0;610.0;710.0;1201.0;1771.0;1113.0;1549.0;1013.0;753.0;1349.0;1213.0;1349.0;1001.0;1113.0;1113.0;753.0;1366.0;1661.0;653.0;1661.0;1266.0;653.0;653.0;753.0;970.0;1061.0;1001.0;1058.0;753.0;1001.0;653.0;918.0;1001.0;1001.0;1001.0;1001.0;1101.0;1201.0;1596.0;708.0;808.0;1101.0;1549.0;1013.0;753.0;348.0;653.0;1804.0;348.0;653.0;1904.0;448.0;753.0;753.0 2 41.04:[C][C][C];45.0643:[C]([C])[C];54.0434:[C]([C][C])[C];55.0534:[C]([C])([C])[C];56.0491:[C][C][C][N];57.0203:C([C])(=[N])[O];57.057:[C][C][C][N];57.0692:[C]([C])([C])[C];67.0537:[C]([C])([C])[C][C];68.0208:[C]([C])[C][C]=O;68.0501:[C]1[C][C][N][C]1;69.0572:[C]1[C][C][N][C]1;70.0348:[C]([C])[C][C]=O;70.065:[C]1[C][C][N][C]1;71.0685:[C]1[C][C][N][C]1;72.0519:[C]([C])[C][C]=O;72.0806:[C]([C][C])[C][N];80.048:[C]([C])([C])[C][C]=[N];81.0208:[C]([C])N([C])[C]=O;82.0658:[C]([C])([C])[C][C]=[N];83.049:[C]([C])([C])[C][C]=O;84.031:N([C][N][C])=[C][O];84.0826:[C]([C])([C])[C][C]=[N];85.0361:N([C][N][C])=[C][O];85.0515:[C]([C])[C]C(=[N])[O];95.0495:[C]1[C][C][N][C]1N=[C];95.0628:[C]1[C][C][N][C]1N=[C];96.0446:[C]1[C][C]N([C]1)[C]=O;97.0391:[C]([C])[C]([C][O])[C]=O;97.0757:[C]([C])([C])[C]([C][O])[C];98.0601:[C]1[C][C]N([C]1)[C]=O;98.0764:[C]([C])([C])[C]([C][O])[C];99.0523:[C]([C])[C]([C][O])[C]=O;99.0641:[C]([C])([C])[C]C(=[N])[O];100.0759:[C]([C])([C])[C]C(=[N])[O];101.0798:[C]([C])([C])[C]C(=[N])[O];108.0408:[C]([C])([C])[C]([C]=[N])[C]=O;110.0473:[C]1[C][C]N([C]1[N])[C]=O;110.0604:[C]1[C][C]N([C]1)C([C])=O;111.0334:[C]([C])[C](C(=[N])[O])[C]=O;111.0548:[C]1[C][C][N][C]1N=[C][O];112.0263:C=1([C]C([N][C]N1)=O)[O];113.0716:[C]1[C][C][N][C]1N=[C][O];114.0559:[C]([C])([C])[C]([C][O])[C]=O;125.0325:[C]1([C])N=C([C]C([N]1)=O)[O];125.0711:[C]1[C][C][N][C]1N=C([C])[O];126.0426:[C]1([C])N=C([C]C([N]1)=O)[O];126.0799:[C]1[C][C][N][C]1N=C([C])[O];127.0871:[C]1[C][C][N][C]1N=C([C])[O];128.0887:[C]1[C][C][N][C]1N=C([C])[O];135.093:[C]1[C][C]N([C]1)[C][C][C]([C])[C];136.0693:[C]1[C][C]N2[C]1N=[C][C]C2=O;137.0704:[C]1[C][C]N2[C]1N=[C][C]C2=O;142.1237:[C]([C])[C]N=C([C][C]([C])[C])[O];143.1281:[C]([C])([C])[C]C(=N[C][N][C])[O];151.0883:[C]([C])([C])[C]1[C]=N[C]([C])[N]C1=O;152.1059:[C]1[C][C]N([C]1)C([C][C]([C])[C])=O;153.0659:[C]1[C][C]N2[C]1N=C([C]C2=O)[O];153.1105:[C]1[C][C]N([C]1)C([C][C]([C])[C])=O;153.1402:[C]1[C][C]N([C]1[N])[C][C][C]([C])[C];154.0737:[C]1[C][C]N2[C]1N=C([C]C2=O)[O];154.1225:[C]1[C][C]N([C]1)C([C][C]([C])[C])=O;154.1552:[C]1[C][C]N([C]1[N])[C][C][C]([C])[C];155.0796:[C]1[C][C]N2[C]1N=C([C]C2=O)[O];156.0814:[C]([C])([C])[C]1C(=N[C][N]C1=O)[O];167.1094:[C]1[C][C][N][C]1N=C([C][C]([C])[C])[O];169.1336:[C]1[C][C][N][C]1N=C([C][C]([C])[C])[O];170.0999:[C]([C])([C])[C]1C(=N[C]([C])[N]C1=O)[O];170.1372:[C]1[C][C][N][C]1N=C([C][C]([C])[C])[O];179.1161:[C]1[C][C]N2[C]1N=[C][C]([C]([C])[C])C2=O;181.1056:[C]1[C][C]N2[C]1N=C([C]([C][C])C2=O)[O] 196.121177752 CNP0323411 C10H16N2O2 41.04:[C3H6-H]+;45.0643:[C3H7+H]+H+;54.0434:[C4H7-H]+;55.0534:[C4H8-H]+;56.0491:[C3H6N]+;57.0203:[C2H2NO]+H+;57.057:[C3H6N]+H+;57.0692:[C4H8]+H+;67.0537:[C5H6]+H+;68.0208:[C4H5O-H]+;68.0501:[C4H7N-H]+;69.0572:[C4H7N]+;70.0348:[C4H5O]+H+;70.065:[C4H7N]+H+;71.0685:[C4H7N+H]+H+;72.0519:[C4H5O+2H]+H+;72.0806:[C4H7N+2H]+H+;80.048:[C5H7N-H]+;81.0208:[C4H5NO-2H]+;82.0658:[C5H7N]+H+;83.049:[C5H8O-H]+;84.031:[C3H4N2O]+;84.0826:[C5H7N+2H]+H+;85.0361:[C3H4N2O]+H+;85.0515:[C4H6NO]+H+;95.0495:[C5H5N2+H]+H+;95.0628:[C5H5N2+H]+H+;96.0446:[C5H7NO-H]+;97.0391:[C5H6O2-H]+;97.0757:[C6H9O]+;98.0601:[C5H7NO]+H+;98.0764:[C6H9O]+H+;99.0523:[C5H6O2]+H+;99.0641:[C5H9NO]+;100.0759:[C5H9NO]+H+;101.0798:[C5H9NO+H]+H+;108.0408:[C6H6NO]+;110.0473:[C5H7N2O-H]+;110.0604:[C6H8NO]+;111.0334:[C5H6NO2-H]+;111.0548:[C5H8N2O-H]+;112.0263:[C4H3N2O2]+H+;113.0716:[C5H8N2O]+H+;114.0559:[C6H9O2]+H+;125.0325:[C5H5N2O2]+;125.0711:[C6H9N2O]+;126.0426:[C5H5N2O2]+H+;126.0799:[C6H9N2O]+H+;127.0871:[C6H9N2O+H]+H+;128.0887:[C6H9N2O+2H]+H+;135.093:[C9H15N-2H]+;136.0693:[C7H7N2O]+H+;137.0704:[C7H7N2O+H]+H+;142.1237:[C8H14NO+H]+H+;143.1281:[C7H12N2O+2H]+H+;151.0883:[C8H10N2O]+H+;152.1059:[C9H15NO-H]+;153.0659:[C7H9N2O2]+;153.1105:[C9H15NO]+;153.1402:[C9H15N2+H]+H+;154.0737:[C7H9N2O2]+H+;154.1225:[C9H15NO]+H+;154.1552:[C9H15N2+2H]+H+;155.0796:[C7H9N2O2+H]+H+;156.0814:[C7H10N2O2+H]+H+;167.1094:[C9H16N2O-H]+;169.1336:[C9H16N2O]+H+;170.0999:[C8H12N2O2+H]+H+;170.1372:[C9H16N2O+H]+H+;179.1161:[C10H14N2O]+H+;181.1056:[C9H13N2O2]+ UHFFFAOYSA DLSUHFPRLXCWPH 592.4298723343445 41.04_2.7;45.0643_2.6;54.0434_1.9;55.0534_24.4;56.0491_7.4;57.0203_2.1;57.057_3.8;57.0692_2.1;67.0537_2.4;68.0208_2.2;68.0501_13.9;69.0572_3.8;70.0348_2.1;70.065_406.6;71.0685_30.2;72.0519_1.9;72.0806_162.6;80.048_7.1;81.0208_2.0;82.0658_5.2;83.049_2.2;84.031_5.9;84.0826_3.8;85.0361_4.1;85.0515_2.8;95.0495_2.6;95.0628_2.6;96.0446_2.0;97.0391_17.4;97.0757_15.1;98.0601_220.7;98.0764_2.2;99.0523_4.8;99.0641_8.1;100.0759_243.9;101.0798_10.1;108.0408_2.4;110.0473_2.3;110.0604_7.0;111.0334_2.0;111.0548_2.2;112.0263_9.9;113.0716_6.2;114.0559_5.8;125.0325_3.3;125.0711_19.7;126.0426_8.9;126.0799_2.1;127.0871_23.2;128.0887_4.5;135.093_3.9;136.0693_2.3;137.0704_25.6;142.1237_3.0;143.1281_2.2;151.0883_2.0;152.1059_27.9;153.0659_61.6;153.1105_9.6;153.1402_26.7;154.0737_441.4;154.1225_8.2;154.1552_2.2;155.0796_30.2;156.0814_6.6;167.1094_2.8;169.1336_999.0;170.0999_2.0;170.1372_94.1;179.1161_2.2;181.1056_10.3 71 139 20 20_CNP0323411 0.9243735985234068
0.8432243462970487 InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13) 653.0;753.0;753.0;753.0;360.0;448.0;348.0;1406.0;753.0;958.0;1044.0;958.0;653.0;1453.0;1058.0;753.0;653.0;958.0;653.0;753.0;1158.0;1061.0;1156.0;1466.0;1056.0;710.0;1306.0;1256.0;1306.0;958.0;1070.0;1070.0;796.0;1406.0;696.0;1306.0;696.0;696.0;796.0;1013.0;1771.0;1001.0;1101.0;710.0;1001.0;610.0;1101.0;1001.0;1001.0;1001.0;1001.0;1101.0;1201.0;1814.0;1596.0;708.0;808.0;1058.0;1549.0;1013.0;753.0;348.0;653.0;1804.0;348.0;653.0;1904.0;448.0;753.0;753.0 2 41.04:[C][C][C];45.0643:[C]([C])[C];54.0434:[C]([C][C])[C];55.0534:[C]([C])([C])[C];56.0491:[C][C][C][N];57.0203:N([C])=[C][O];57.057:[C][C][C][N];57.0692:[C]([C])([C])[C];67.0537:[C]([C])([C])[C][C];68.0208:[C]([C])[C][C]=O;68.0501:[C]1[C][C][N][C]1;69.0572:[C]1[C][C][N][C]1;70.0348:[C]([C])[C][C]=O;70.065:[C]1[C][C][N][C]1;71.0685:[C]1[C][C][N][C]1;72.0519:[C]([C])[C][C]=O;72.0806:[C]([C])([C])[C][N];80.048:[C]([C])([C])[C]N=[C];81.0208:[C]([C])[C]([C]=O)[N];82.0658:[C]([C])([C])[C]N=[C];83.049:[C]([C])([C])[C][C]=O;84.031:C([C][N][C])(=[N])[O];84.0826:[C]([C])([C])[C]N=[C];85.0361:C([C][N][C])(=[N])[O];85.0515:[C]([C])[C]C(=[N])[O];95.0495:[C]1[C][C][N][C]1[C]=[N];95.0628:[C]1[C][C][N][C]1[C]=[N];96.0446:[C]1[C][C]N([C]1)[C]=O;97.0391:[C]([C])(C(=[N])[O])[N][C];98.0601:[C]1[C][C]N([C]1)[C]=O;99.0523:[C]([C])(C(=[N])[O])[N][C];99.0641:[C]([C])([C])[C]N=[C][O];100.0759:[C]([C])([C])[C]N=[C][O];101.0798:[C]([C])([C])[C]N=[C][O];108.0408:[C]([C])([C])[C]([C]=O)N=[C];110.0473:[C]([C])([C])[C](C([N])=O)[N];110.0604:[C]1[C][C]N([C]1)C([C])=O;111.0334:[C]([C])[C]([C]=O)N=[C][O];111.0548:[C]1[C][C][N][C]1C(=[N])[O];112.0263:C=1([C][N]C([C]N1)=O)[O];113.0716:[C]1[C][C][N][C]1C(=[N])[O];114.0559:[C]([C])[C]([C]=O)N=[C][O];125.0325:[C]1([C])C(=N[C]C([N]1)=O)[O];125.0711:[C]1[C][C][N][C]1C(=N[C])[O];126.0426:[C]1([C])C(=N[C]C([N]1)=O)[O];126.0799:[C]1[C][C][N][C]1C(=N[C])[O];127.0871:[C]1[C][C][N][C]1C(=N[C])[O];128.0887:[C]1[C][C][N][C]1C(=N[C])[O];129.1001:[C]([C])([C])[C](C([N][C])=O)[N];135.093:[C]1[C][C]N([C]1)[C][C][C]([C])[C];136.0693:[C]1[C][C]N2[C]1[C]=N[C]C2=O;137.0704:[C]1[C][C]N2[C]1[C]=N[C]C2=O;142.1237:[C][C][C][N]C([C][C]([C])[C])=O;143.1281:[C]([C])([C])[C]N=C([C][N][C])[O];151.0883:[C]([C])([C])[C]1C([N][C]([C])[C]=N1)=O;152.1059:[C]1[C][C]N([C]1)C([C][C]([C])[C])=O;153.0659:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];153.1105:[C]1[C][C]N([C]1)C([C][C]([C])[C])=O;153.1402:[C]1[C][C]N([C]1)[C][C]([C]([C])[C])[N];154.0737:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];154.1225:[C]1[C][C]N([C]1)C([C][C]([C])[C])=O;154.1552:[C]1[C][C]N([C]1)[C][C]([C]([C])[C])[N];155.0796:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];156.0814:[C]([C])([C])[C]1C([N][C]C(=N1)[O])=O;167.1094:[C]1[C][C][N][C]1C(=N[C][C]([C])[C])[O];169.1336:[C]1[C][C][N][C]1C(=N[C][C]([C])[C])[O];170.0999:[C]([C])([C])[C]1C([N][C]([C])C(=N1)[O])=O;170.1372:[C]1[C][C][N][C]1C(=N[C][C]([C])[C])[O];179.1161:[C]1[C][C]N2[C]1[C]=N[C]([C]([C])[C])C2=O;181.1056:[C]1[C][C]N2[C]1C(=N[C]([C][C])C2=O)[O] 196.121177752 CNP0261443 C10H16N2O2 41.04:[C3H6-H]+;45.0643:[C3H7+H]+H+;54.0434:[C4H7-H]+;55.0534:[C4H8-H]+;56.0491:[C3H6N]+;57.0203:[C2H2NO]+H+;57.057:[C3H6N]+H+;57.0692:[C4H8]+H+;67.0537:[C5H8-H]+;68.0208:[C4H5O-H]+;68.0501:[C4H7N-H]+;69.0572:[C4H7N]+;70.0348:[C4H5O]+H+;70.065:[C4H7N]+H+;71.0685:[C4H7N+H]+H+;72.0519:[C4H5O+2H]+H+;72.0806:[C4H8N+H]+H+;80.048:[C5H7N-H]+;81.0208:[C4H5NO-2H]+;82.0658:[C5H7N]+H+;83.049:[C5H8O-H]+;84.031:[C3H4N2O]+;84.0826:[C5H7N+2H]+H+;85.0361:[C3H4N2O]+H+;85.0515:[C4H6NO]+H+;95.0495:[C5H5N2+H]+H+;95.0628:[C5H5N2+H]+H+;96.0446:[C5H7NO-H]+;97.0391:[C4H6N2O-H]+;98.0601:[C5H7NO]+H+;99.0523:[C4H6N2O]+H+;99.0641:[C5H9NO]+;100.0759:[C5H9NO]+H+;101.0798:[C5H9NO+H]+H+;108.0408:[C6H6NO]+;110.0473:[C5H8N2O-2H]+;110.0604:[C6H8NO]+;111.0334:[C5H6NO2-H]+;111.0548:[C5H8N2O-H]+;112.0263:[C4H3N2O2]+H+;113.0716:[C5H8N2O]+H+;114.0559:[C5H6NO2+H]+H+;125.0325:[C5H5N2O2]+;125.0711:[C6H9N2O]+;126.0426:[C5H5N2O2]+H+;126.0799:[C6H9N2O]+H+;127.0871:[C6H9N2O+H]+H+;128.0887:[C6H9N2O+2H]+H+;129.1001:[C6H10N2O+2H]+H+;135.093:[C9H15N-2H]+;136.0693:[C7H7N2O]+H+;137.0704:[C7H7N2O+H]+H+;142.1237:[C8H14NO+H]+H+;143.1281:[C7H12N2O+2H]+H+;151.0883:[C8H10N2O]+H+;152.1059:[C9H15NO-H]+;153.0659:[C7H9N2O2]+;153.1105:[C9H15NO]+;153.1402:[C9H15N2+H]+H+;154.0737:[C7H9N2O2]+H+;154.1225:[C9H15NO]+H+;154.1552:[C9H15N2+2H]+H+;155.0796:[C7H9N2O2+H]+H+;156.0814:[C7H10N2O2+H]+H+;167.1094:[C9H16N2O-H]+;169.1336:[C9H16N2O]+H+;170.0999:[C8H12N2O2+H]+H+;170.1372:[C9H16N2O+H]+H+;179.1161:[C10H14N2O]+H+;181.1056:[C9H13N2O2]+ UHFFFAOYSA XLUAWXQORJEMBD 589.0959139179081 41.04_2.7;45.0643_2.6;54.0434_1.9;55.0534_24.4;56.0491_7.4;57.0203_2.1;57.057_3.8;57.0692_2.1;67.0537_2.4;68.0208_2.2;68.0501_13.9;69.0572_3.8;70.0348_2.1;70.065_406.6;71.0685_30.2;72.0519_1.9;72.0806_162.6;80.048_7.1;81.0208_2.0;82.0658_5.2;83.049_2.2;84.031_5.9;84.0826_3.8;85.0361_4.1;85.0515_2.8;95.0495_2.6;95.0628_2.6;96.0446_2.0;97.0391_17.4;98.0601_220.7;99.0523_4.8;99.0641_8.1;100.0759_243.9;101.0798_10.1;108.0408_2.4;110.0473_2.3;110.0604_7.0;111.0334_2.0;111.0548_2.2;112.0263_9.9;113.0716_6.2;114.0559_5.8;125.0325_3.3;125.0711_19.7;126.0426_8.9;126.0799_2.1;127.0871_23.2;128.0887_4.5;129.1001_1.9;135.093_3.9;136.0693_2.3;137.0704_25.6;142.1237_3.0;143.1281_2.2;151.0883_2.0;152.1059_27.9;153.0659_61.6;153.1105_9.6;153.1402_26.7;154.0737_441.4;154.1225_8.2;154.1552_2.2;155.0796_30.2;156.0814_6.6;167.1094_2.8;169.1336_999.0;170.0999_2.0;170.1372_94.1;179.1161_2.2;181.1056_10.3 70 139 20 20_CNP0261443 0.9223162164946583
0.7832545889640797 InChI=1S/C10H16N2O2/c1-3-4-7-6-14-10(2)8(7)5-11-9(13)12-10/h3-4,7-8H,5-6H2,1-2H3,(H2,11,12,13) 1018.0;712.0;348.0;360.0;710.0;348.0;696.0;696.0;653.0;808.0;1156.0;1056.0;1256.0;1201.0;1201.0;808.0;1113.0;1013.0;1409.0;1158.0;1168.0;1201.0;1056.0;958.0;1001.0;958.0;1056.0;1001.0;1101.0;1156.0;1201.0;1268.0;1001.0;1321.0;1068.0;1158.0;1001.0;808.0;1156.0;708.0;1430.0;1373.0;1373.0;1244.0;1056.0;1473.0;1144.0;1001.0;1156.0;1256.0;1466.0;1530.0;808.0;708.0;972.0;710.0;960.0;610.0;1738.0;448.0;610.0;1838.0;348.0;348.0;708.0 2 41.04:[C]([C])=[C];54.0434:[C]([C])=[C][C];55.0534:[C]([C])=[C][C];57.0203:N([C])=[C][O];67.0537:[C]([C])=[C][C][C];68.0208:[C](=[C])[C][C][O];70.0348:[C](=[C])[C][C][O];72.0519:[C](=[C])[C][C][O];81.033:[C]1[C]O[C]([C])[C]1;81.0436:[C]1[C]O[C]([C])[C]1;83.049:[C]([C])=[C][C][C][O];84.031:[C]([C])[N]C(=[N])[O];85.0361:[C]([C])[N]C(=[N])[O];94.066:[C]([C])=[C][C][C][C][N];95.0495:[C]1[C]O[C]([C])[C]1[C];95.0628:[C]1[C]N=[C][N][C]1[C];96.0446:[C]1[C]OC([C])([C]1)[N];97.0391:[C]1[C]N=C([N][C]1)[O];97.0757:[C]1[C]O[C]([C])[C]1[C];98.0601:[C]1[C]OC([C])([C]1)[N];98.0764:[C]1[C]O[C]([C])[C]1[C];99.0523:[C]([C])[N]C(=N[C])[O];99.0641:[C]1[C]OC([C])([C]1)[N];100.0759:[C]1[C]OC([C])([C]1)[N];101.0798:[C]([C])[N]C(=N[C])[O];107.0495:[C](=[C])[C]1[C]O[C]([C])[C]1;108.0408:[C]1[C]N=[C][N]C1([C])[O];109.0736:[C](=[C])[C]1[C]O[C]([C])[C]1;109.0876:[C]([C])=[C][C]([C])[C][C][N];110.0473:[C]1[C]N=[C][N]C1([C])[O];110.0604:[C]1[C]OC([C])([C]1[C])[N];110.0818:[C](=[C])[C]1[C]O[C]([C])[C]1;111.0548:[C]1[C]N=C([N][C]1[C])[O];112.0263:[C]1[C]N=C([N][C]1[O])[O];113.0716:[C]1[C]N=C([N][C]1[C])[O];121.1008:[C]([C])=[C][C]([C])[C]([C])[C][C];123.0945:[C]([C])=[C][C]([C])[C][C]([C])[N];124.1118:[C]([C])=[C][C]([C])[C][C]([C])[N];125.0325:[C]1[C]N=C([N][C]1O[C])[O];125.0711:[C]1([C]N=C([N][C]1[C])[O])[C];125.1153:[C]([C])=[C][C]([C])[C][C]([C])[N];126.0426:[C]1[C]N=C([N][C]1O[C])[O];126.0799:[C]([C])=[C][C][C]O[C]([C])[N];127.0871:[C]1([C]N=C([N][C]1[C])[O])[C];128.0887:[C]1([C]N=C([N][C]1[C])[O])[C];129.1001:[C]1[C]OC([C])([C]1[C][N])[N];135.093:[C]([C])=[C][C]([C])[C]([C])[C]([C])[N];136.0693:[C]1[C]OC2([C])[C]1[C]N=[C][N]2;137.0704:[C]1[C]OC2([C])[C]1[C]N=[C][N]2;151.0883:[C]1([C])[C]OC2([C])[C]1[C]N=[C][N]2;152.1059:[C]([C])=[C][C]1[C]OC([C])([C]1[C])[N];153.0659:[C]1([C])[C]O[C]2[C]1[C]N=C([N]2)[O];153.1105:[C]([C])=[C][C]1[C]OC([C])([C]1[C])[N];153.1402:[C]([C])=[C][C]([C])[C]([C][N])[C]([C])[N];154.0737:[C]1[C]OC2([C])[C]1[C]N=C([N]2)[O];154.1225:[C]([C])=[C][C]1[C]OC([C])([C]1[C])[N];154.1552:[C]([C])=[C][C]([C])[C]([C][N])[C]([C])[N];155.0796:[C]1[C]OC2([C])[C]1[C]N=C([N]2)[O];156.0814:[C]1[C]OC2([C])[C]1[C]N=C([N]2)[O];167.1094:[C]([C])=[C][C][C]1[C]N=C([N][C]1[C])[O];169.1336:[C]([C])=[C][C]1[C]OC([C])([C]1[C][N])[N];170.0999:[C]1([C])[C]OC2([C])[C]1[C]N=C([N]2)[O];179.1161:[C]([C])=[C][C]1[C]OC2([C])[C]1[C]N=[C][N]2;180.1026:[C]([C])=[C][C]1[C]O[C]([C])[C]1[C]N=[C][O];181.1056:[C](=[C])[C]1[C]OC2([C])[C]1[C]N=C([N]2)[O] 196.121177752 CNP0132067 C10H16N2O2 41.04:[C3H5]+;54.0434:[C4H6]+;55.0534:[C4H6]+H+;57.0203:[C2H3NO]+;67.0537:[C5H8-H]+;68.0208:[C4H5O-H]+;70.0348:[C4H5O]+H+;72.0519:[C4H5O+2H]+H+;81.033:[C5H7O-2H]+;81.0436:[C5H7O-2H]+;83.049:[C5H8O-H]+;84.031:[C3H5N2O-H]+;85.0361:[C3H5N2O]+;94.066:[C6H9N-H]+;95.0495:[C6H9O-2H]+;95.0628:[C5H5N2+H]+H+;96.0446:[C5H8NO-2H]+;97.0391:[C4H5N2O]+;97.0757:[C6H9O]+;98.0601:[C5H8NO]+;98.0764:[C6H9O]+H+;99.0523:[C4H7N2O]+;99.0641:[C5H8NO]+H+;100.0759:[C5H8NO+H]+H+;101.0798:[C4H7N2O+H]+H+;107.0495:[C7H9O-2H]+;108.0408:[C5H6N2O-2H]+;109.0736:[C7H9O]+;109.0876:[C7H11N]+;110.0473:[C5H6N2O]+;110.0604:[C6H10NO-2H]+;110.0818:[C7H9O]+H+;111.0548:[C5H8N2O-H]+;112.0263:[C4H5N2O2-H]+;113.0716:[C5H8N2O]+H+;121.1008:[C9H14-H]+;123.0945:[C8H13N]+;124.1118:[C8H13N]+H+;125.0325:[C5H7N2O2-2H]+;125.0711:[C6H9N2O]+;125.1153:[C8H13N+H]+H+;126.0426:[C5H7N2O2-H]+;126.0799:[C7H12NO]+;127.0871:[C6H9N2O+H]+H+;128.0887:[C6H9N2O+2H]+H+;129.1001:[C6H10N2O+2H]+H+;135.093:[C9H15N-2H]+;136.0693:[C7H9N2O-H]+;137.0704:[C7H9N2O]+;151.0883:[C8H10N2O]+H+;152.1059:[C9H15NO-H]+;153.0659:[C7H9N2O2]+;153.1105:[C9H15NO]+;153.1402:[C9H15N2+H]+H+;154.0737:[C7H11N2O2-H]+;154.1225:[C9H15NO]+H+;154.1552:[C9H15N2+2H]+H+;155.0796:[C7H11N2O2]+;156.0814:[C7H11N2O2]+H+;167.1094:[C9H14N2O]+H+;169.1336:[C9H15N2O+H]+H+;170.0999:[C8H12N2O2+H]+H+;179.1161:[C10H14N2O]+H+;180.1026:[C10H15NO2-H]+;181.1056:[C9H13N2O2]+ UHFFFAOYSA WVBZFBSAJPFZQS 547.1996627498289 41.04_2.7;54.0434_1.9;55.0534_24.4;57.0203_2.1;67.0537_2.4;68.0208_2.2;70.0348_2.1;72.0519_1.9;81.033_2.6;81.0436_2.7;83.049_2.2;84.031_5.9;85.0361_4.1;94.066_6.2;95.0495_2.6;95.0628_2.6;96.0446_2.0;97.0391_17.4;97.0757_15.1;98.0601_220.7;98.0764_2.2;99.0523_4.8;99.0641_8.1;100.0759_243.9;101.0798_10.1;107.0495_2.0;108.0408_2.4;109.0736_5.5;109.0876_10.0;110.0473_2.3;110.0604_7.0;110.0818_3.3;111.0548_2.2;112.0263_9.9;113.0716_6.2;121.1008_2.3;123.0945_7.7;124.1118_406.6;125.0325_3.3;125.0711_19.7;125.1153_32.5;126.0426_8.9;126.0799_2.1;127.0871_23.2;128.0887_4.5;129.1001_1.9;135.093_3.9;136.0693_2.3;137.0704_25.6;151.0883_2.0;152.1059_27.9;153.0659_61.6;153.1105_9.6;153.1402_26.7;154.0737_441.4;154.1225_8.2;154.1552_2.2;155.0796_30.2;156.0814_6.6;167.1094_2.8;169.1336_999.0;170.0999_2.0;179.1161_2.2;180.1026_63.9;181.1056_10.3 65 139 20 20_CNP0132067 0.8924456790449742
0.7408670674346689 InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13) 1061.0;753.0;753.0;360.0;1158.0;753.0;1013.0;753.0;958.0;653.0;958.0;653.0;1058.0;808.0;908.0;753.0;958.0;958.0;653.0;1058.0;1158.0;1463.0;1571.0;305.0;1671.0;348.0;1291.0;1191.0;765.0;1406.0;1323.0;1001.0;1223.0;1001.0;1291.0;1101.0;1201.0;970.0;1396.0;1070.0;1449.0;405.0;1170.0;1306.0;1596.0;1553.0;405.0;1396.0;1396.0;710.0;1213.0;1496.0;610.0;653.0;1596.0;1857.0;1596.0;1013.0;1013.0;1549.0;1013.0;753.0;753.0;653.0;1804.0;653.0;653.0;1904.0;653.0;753.0;961.0 2 41.04:[C]([C])[C];45.0643:[C]([C])[N];54.0434:[C]([C])[C]=[N];55.0534:[C][C][C][C];56.0491:[C]([C])[C][N];57.0203:C([C])(=[N])[O];57.057:[C]([C])[C][N];57.0692:[C][C][C][C];68.0208:[C][C][C][C]=O;68.0501:[C]1[C][C]N=[C]1;69.0572:[C]1[C][C]N=[C]1;70.0348:[C]([C])C(=[N])[O];70.065:[C][C][C][C][N];71.0685:[C][C][C][C][N];72.0519:[C]([C])C(=[N])[O];72.0806:[C][C][C][C][N];73.0828:[C][C][C][C][N];81.0208:[C][C][C]C([N])=O;84.031:[C]([C])(C([N])=O)[N];84.0826:[C]1[C][C][C][N][C]1;85.0361:[C]([C])(C([N])=O)[N];85.0515:[C]1[C][C]N=C1[O];94.066:[C]1[C][C][C]N([C]1)[C];95.0628:[C]1[C][C][C]N([C]1)[C];96.0446:[C]1[C][C]([C]=O)N=[C]1;96.9949:C([C]N=[C][O])([N])=O;97.0391:[C]([C][C][C]=O)[C][O];98.0601:[C][C][C][C][N][C]=O;99.0523:[C]([C][C][C]=O)[C][O];99.0641:[C][C][C][C][N][C]=O;99.0928:[C]1[C][C][C]N([C]1)[C];100.0759:[C][C][C][C][N][C]=O;101.0798:[C][C][C][C][N][C]=O;108.0408:[C]1[C][C](C([N])=O)N=[C]1;109.0876:[C]1[C][C][C]N([C]1)[C][C];110.0473:[C]1[C][C](C([N])=O)N=[C]1;110.0604:[C]([C])N([C][C])C([C])=O;111.0334:[C]1[C][C]([C]=O)N=C1[O];111.0548:[C]1[C][C](C([N])=O)N=[C]1;112.0263:C([C])(=N[C]C([N])=O)[O];112.1124:[C]1[C][C][C]N([C]1)[C][C];113.0716:[C]1[C][C]([C][N])N=C1[O];114.0559:[C]1[C][C]([C]=O)N=C1[O];123.0945:[C]1[C][C][C]N([C]1)[C][C][C];124.1118:[C]1[C][C][C]N([C]1)[C][C][C];125.0325:[C]1[C][C](C([N])=O)N=C1[O];125.0711:[C]1[C][C](C([N][C])=O)N=[C]1;125.1153:[C]1[C][C][C]N([C]1)[C][C][C];126.0426:[C]1[C][C](C([N])=O)N=C1[O];126.0799:[C]1[C][C][C]N([C]1)C([C])=O;127.0871:[C]1[C][C]([C][N][C])N=C1[O];128.0887:[C]([C])N([C][C])C([C][N])=O;135.093:[C]1[C][C][C]N([C]1)[C][C][C][C];136.0693:[C]1[C][C](C([N][C][C])=O)N=[C]1;137.0704:[C]1[C][C](C([N][C][C])=O)N=[C]1;142.1237:[C][C][C]C(N([C][C])[C][C])=O;151.0883:[C]([C])[C][N]C([C]1[C][C][C]=N1)=O;152.1059:[C]1[C][C][C]N([C]1)C([C][C][C])=O;153.0659:[C]1[C][C](C([N][C][C])=O)N=C1[O];153.1105:[C]1[C][C][C]N([C]1)C([C][C][C])=O;153.1402:[C]1[C][C][C]N([C]1)[C][C]([C][C])[N];154.0737:[C]1[C][C](C([N][C][C])=O)N=C1[O];154.1225:[C]1[C][C][C]N([C]1)C([C][C][C])=O;154.1552:[C]1[C][C][C]N([C]1)[C][C]([C][C])[N];155.0796:[C]1[C][C](C([N][C][C])=O)N=C1[O];156.0814:[C]1[C][C](C([N][C][C])=O)N=C1[O];167.1094:[C]1[C][C][C]N([C]1)C([C]([C][C])[N])=O;169.1336:[C]1[C][C][C]N([C]1)C([C]([C][C])[N])=O;170.0999:[C]([C])[C][N]C([C]1[C][C]C(=N1)[O])=O;179.1161:[C]1[C][C][C]N([C]1)C([C]2[C][C][C]=N2)=O;181.1056:[C][C][C][C][N]C([C]1[C][C]C(=N1)[O])=O 196.121177752 CNP0042683 C10H16N2O2 41.04:[C3H6-H]+;45.0643:[C2H4N+2H]+H+;54.0434:[C3H3N]+H+;55.0534:[C4H8-H]+;56.0491:[C3H6N]+;57.0203:[C2H3NO]+;57.057:[C3H6N]+H+;57.0692:[C4H8]+H+;68.0208:[C4H5O-H]+;68.0501:[C4H4N+H]+H+;69.0572:[C4H4N+2H]+H+;70.0348:[C3H5NO-H]+;70.065:[C4H8N]+;71.0685:[C4H8N]+H+;72.0519:[C3H5NO]+H+;72.0806:[C4H8N+H]+H+;73.0828:[C4H8N+2H]+H+;81.0208:[C4H5NO-2H]+;84.031:[C3H3N2O]+H+;84.0826:[C5H10N]+;85.0361:[C3H3N2O+H]+H+;85.0515:[C4H6NO]+H+;94.066:[C6H10N-2H]+;95.0628:[C6H10N-H]+;96.0446:[C5H4NO+H]+H+;96.9949:[C3H2N2O2-H]+;97.0391:[C5H6O2-H]+;98.0601:[C5H8NO]+;99.0523:[C5H6O2]+H+;99.0641:[C5H8NO]+H+;99.0928:[C6H10N+2H]+H+;100.0759:[C5H8NO+H]+H+;101.0798:[C5H8NO+2H]+H+;108.0408:[C5H4N2O]+;109.0876:[C7H11N]+;110.0473:[C5H4N2O+H]+H+;110.0604:[C6H9NO-H]+;111.0334:[C5H6NO2-H]+;111.0548:[C5H4N2O+2H]+H+;112.0263:[C4H4N2O2]+;112.1124:[C7H11N+2H]+H+;113.0716:[C5H6N2O+2H]+H+;114.0559:[C5H6NO2+H]+H+;123.0945:[C8H13N]+;124.1118:[C8H13N]+H+;125.0325:[C5H6N2O2-H]+;125.0711:[C6H6N2O+2H]+H+;125.1153:[C8H13N+H]+H+;126.0426:[C5H6N2O2]+;126.0799:[C7H11NO]+H+;127.0871:[C6H8N2O+2H]+H+;128.0887:[C6H9N2O+2H]+H+;135.093:[C9H15N-2H]+;136.0693:[C7H8N2O]+;137.0704:[C7H8N2O]+H+;142.1237:[C8H13NO+2H]+H+;151.0883:[C8H10N2O]+H+;152.1059:[C9H15NO-H]+;153.0659:[C7H10N2O2-H]+;153.1105:[C9H15NO]+;153.1402:[C9H15N2+H]+H+;154.0737:[C7H10N2O2]+;154.1225:[C9H15NO]+H+;154.1552:[C9H15N2+2H]+H+;155.0796:[C7H10N2O2]+H+;156.0814:[C7H10N2O2+H]+H+;167.1094:[C9H15N2O]+;169.1336:[C9H15N2O+H]+H+;170.0999:[C8H12N2O2+H]+H+;179.1161:[C10H14N2O]+H+;181.1056:[C9H14N2O2-H]+ UHFFFAOYSA GOWRRBABHQUJMX 517.5867657269448 41.04_2.7;45.0643_2.6;54.0434_1.9;55.0534_24.4;56.0491_7.4;57.0203_2.1;57.057_3.8;57.0692_2.1;68.0208_2.2;68.0501_13.9;69.0572_3.8;70.0348_2.1;70.065_406.6;71.0685_30.2;72.0519_1.9;72.0806_162.6;73.0828_8.2;81.0208_2.0;84.031_5.9;84.0826_3.8;85.0361_4.1;85.0515_2.8;94.066_6.2;95.0628_2.6;96.0446_2.0;96.9949_3.4;97.0391_17.4;98.0601_220.7;99.0523_4.8;99.0641_8.1;99.0928_6.2;100.0759_243.9;101.0798_10.1;108.0408_2.4;109.0876_10.0;110.0473_2.3;110.0604_7.0;111.0334_2.0;111.0548_2.2;112.0263_9.9;112.1124_18.6;113.0716_6.2;114.0559_5.8;123.0945_7.7;124.1118_406.6;125.0325_3.3;125.0711_19.7;125.1153_32.5;126.0426_8.9;126.0799_2.1;127.0871_23.2;128.0887_4.5;135.093_3.9;136.0693_2.3;137.0704_25.6;142.1237_3.0;151.0883_2.0;152.1059_27.9;153.0659_61.6;153.1105_9.6;153.1402_26.7;154.0737_441.4;154.1225_8.2;154.1552_2.2;155.0796_30.2;156.0814_6.6;167.1094_2.8;169.1336_999.0;170.0999_2.0;179.1161_2.2;181.1056_10.3 71 139 20 20_CNP0042683 0.871435453693994
0.6903474896021461 InChI=1S/C10H16N2O2/c1-7(2)14-10(13)12-5-8-3-4-11-9(8)6-12/h8-9,11H,1,3-6H2,2H3 1555.0;753.0;360.0;843.0;753.0;710.0;348.0;1058.0;958.0;1044.0;1013.0;1044.0;1058.0;1363.0;1148.0;796.0;696.0;1048.0;696.0;796.0;1156.0;1058.0;1158.0;1553.0;1158.0;753.0;405.0;653.0;305.0;1453.0;1115.0;1158.0;1015.0;1013.0;958.0;1113.0;958.0;1213.0;710.0;1596.0;1213.0;1113.0;1013.0;405.0;1113.0;1013.0;1113.0;653.0;1103.0;1213.0;1013.0;1203.0;1113.0;1013.0;1113.0;1213.0;1496.0;1303.0;1396.0;1396.0;1001.0;1396.0;460.0;1596.0;360.0;360.0;1191.0 2 41.04:[C](=[C])[C];45.0643:[C]([C])[N];54.0434:[C][C][C][C];55.0534:[C][C][C][C];56.0491:[C]([C])[N][C];57.0203:[N]([C])[C]=O;57.057:[C]([C])[N][C];57.0692:[C][C][C][C];67.0537:[C]([C])([C])[C][C];68.0208:C(=[C])([C])O[C];68.0501:[C]1[C][C][C][N]1;69.0572:[C]1[C][C][C][N]1;70.0348:C(=[C])([C])O[C];70.065:[C]1[C][C][C][N]1;71.0685:[C]1[C][C][C][N]1;72.0519:N([C])([C])[C]=O;72.0806:[C]([C][C][C])[N];80.048:[C]1([C])[C][N][C][C]1;81.0208:C(=[C])([C])O[C][N];81.0436:[C]1[C][N][C][C]1[N];82.0658:[C]1[C][C][C]([C])[N]1;84.031:C(=[C])([C])O[C]=O;84.0826:[C]1[C][C][C]([C])[N]1;85.0361:C(=[C])([C])O[C]=O;85.0515:C(=[C])([C])O[C][N];94.066:[C][C][C]1[C][N][C][C]1;95.0495:[C]1([C])[C][N][C][C]1[N];95.0628:[C][C][C]1[C][N][C][C]1;96.0446:[C]1[C]N([C][C]1)[C]=O;97.0757:[C]1([C])[C][N][C][C]1[N];98.0601:[C]1[C]N([C][C]1)[C]=O;98.0764:[C]1([C])[C][N][C][C]1[N];99.0641:[C]1[C]N([C][C]1)[C]=O;99.0928:[C]1[C][C]([C])[C]([C])[N]1;100.0759:C(=[C])([C])O[C][N][C];108.0408:[C]1([C])[C]N([C][C]1)[C]=O;110.0473:[C]1[C]N([C][C]1[N])[C]=O;110.0604:[C]1([C])[C]N([C][C]1)[C]=O;110.0818:[C]1[C][C]2[C][N][C][C]2[N]1;111.0334:[C]1[C]N([C][C]1)C(=O)[O];111.0548:[C]1[C]N([C][C]1[N])[C]=O;113.0716:[C]1[C]N([C][C]1[N])[C]=O;114.0559:C(=[C])([C])OC([N][C])=O;123.0945:[C]1[C][C]2[C]N([C][C]2[N]1)[C];125.0325:[C]1[C]N([C][C]1[N])C(=O)[O];125.0711:[C]1([C])[C]N([C][C]1[N])[C]=O;125.1153:[C]1[C][C]2[C]N([C][C]2[N]1)[C];126.0426:[C]1[C]N([C][C]1[N])C(=O)[O];126.0799:[C]1([C])[C]N([C][C]1[N])[C]=O;127.0871:[C]1([C])[C]N([C][C]1[N])[C]=O;128.0887:[C]1([C])[C]N([C][C]1[N])[C]=O;136.0693:C(=[C])([C])O[C]N1[C][C][C][C]1;137.0704:[C]1[C][C]2[C]N([C][C]2[N]1)[C][O];151.0883:C(=[C])([C])O[C]N1[C][C]([C])[C][C]1;152.1059:C(=[C])([C])O[C]N1[C][C]([C])[C][C]1;153.0659:[C](=[C])OC(N1[C][C][C]([C]1)[N])=O;153.1105:C(=[C])([C])O[C]N1[C][C][C]([C]1)[N];154.0737:[C]1[C][C]2[C]N([C][C]2[N]1)C(=O)[O];154.1225:C(=[C])([C])O[C]N1[C][C]([C])[C][C]1;155.0796:[C]1[C][C]2[C]N([C][C]2[N]1)C(=O)[O];156.0814:[C]1[C][C]2[C]N([C][C]2[N]1)C(=O)[O];167.1094:[C]1[C][C]2[C]N([C][C]2[N]1)[C]O[C]=[C];169.1336:[C]1[C][C]2[C]N([C][C]2[N]1)[C]O[C][C];170.0999:C(=[C])([C])OC(N1[C][C][C]([C]1)[N])=O;179.1161:[C]1[C][C]2[C]N([C][C]2[N]1)[C]OC(=[C])[C];180.1026:[C][C][C]1[C]N([C][C]1)C(=O)OC(=[C])[C];181.1056:[C]1[C][C]2[C]N([C][C]2[N]1)C(=O)O[C]=[C] 196.121177752 CNP0344735 C10H16N2O2 41.04:[C3H5]+;45.0643:[C2H5N+H]+H+;54.0434:[C4H7-H]+;55.0534:[C4H7]+;56.0491:[C3H6N]+;57.0203:[C2H2NO]+H+;57.057:[C3H6N]+H+;57.0692:[C4H7+H]+H+;67.0537:[C5H8-H]+;68.0208:[C4H5O-H]+;68.0501:[C4H7N-H]+;69.0572:[C4H7N]+;70.0348:[C4H5O]+H+;70.065:[C4H7N]+H+;71.0685:[C4H7N+H]+H+;72.0519:[C3H4NO+H]+H+;72.0806:[C4H8N+H]+H+;80.048:[C5H8N-2H]+;81.0208:[C4H5NO-2H]+;81.0436:[C4H7N2-2H]+;82.0658:[C5H9N-H]+;84.031:[C4H5O2-H]+;84.0826:[C5H9N]+H+;85.0361:[C4H5O2]+;85.0515:[C4H5NO+H]+H+;94.066:[C6H10N-2H]+;95.0495:[C5H9N2-2H]+;95.0628:[C6H10N-H]+;96.0446:[C5H6NO]+;97.0757:[C5H9N2]+;98.0601:[C5H6NO+H]+H+;98.0764:[C5H9N2]+H+;99.0641:[C5H6NO+2H]+H+;99.0928:[C6H11N+H]+H+;100.0759:[C5H7NO+2H]+H+;108.0408:[C6H8NO-2H]+;110.0473:[C5H7N2O-H]+;110.0604:[C6H8NO]+;110.0818:[C6H11N2-H]+;111.0334:[C5H6NO2-H]+;111.0548:[C5H7N2O]+;113.0716:[C5H7N2O+H]+H+;114.0559:[C5H7NO2]+H+;123.0945:[C7H11N2]+;125.0325:[C5H7N2O2-2H]+;125.0711:[C6H9N2O]+;125.1153:[C7H11N2+H]+H+;126.0426:[C5H7N2O2-H]+;126.0799:[C6H9N2O]+H+;127.0871:[C6H9N2O+H]+H+;128.0887:[C6H9N2O+2H]+H+;136.0693:[C8H11NO-H]+;137.0704:[C7H11N2O-2H]+;151.0883:[C9H13NO]+;152.1059:[C9H13NO]+H+;153.0659:[C7H9N2O2]+;153.1105:[C8H12N2O]+H+;154.0737:[C7H11N2O2-H]+;154.1225:[C9H13NO+2H]+H+;155.0796:[C7H11N2O2]+;156.0814:[C7H11N2O2]+H+;167.1094:[C9H13N2O+H]+H+;169.1336:[C9H14N2O+2H]+H+;170.0999:[C8H12N2O2+H]+H+;179.1161:[C10H16N2O-H]+;180.1026:[C10H15NO2-H]+;181.1056:[C9H13N2O2]+ UHFFFAOYSA RRCVNZPBRGZORM 482.29262721601424 41.04_2.7;45.0643_2.6;54.0434_1.9;55.0534_24.4;56.0491_7.4;57.0203_2.1;57.057_3.8;57.0692_2.1;67.0537_2.4;68.0208_2.2;68.0501_13.9;69.0572_3.8;70.0348_2.1;70.065_406.6;71.0685_30.2;72.0519_1.9;72.0806_162.6;80.048_7.1;81.0208_2.0;81.0436_2.7;82.0658_5.2;84.031_5.9;84.0826_3.8;85.0361_4.1;85.0515_2.8;94.066_6.2;95.0495_2.6;95.0628_2.6;96.0446_2.0;97.0757_15.1;98.0601_220.7;98.0764_2.2;99.0641_8.1;99.0928_6.2;100.0759_243.9;108.0408_2.4;110.0473_2.3;110.0604_7.0;110.0818_3.3;111.0334_2.0;111.0548_2.2;113.0716_6.2;114.0559_5.8;123.0945_7.7;125.0325_3.3;125.0711_19.7;125.1153_32.5;126.0426_8.9;126.0799_2.1;127.0871_23.2;128.0887_4.5;136.0693_2.3;137.0704_25.6;151.0883_2.0;152.1059_27.9;153.0659_61.6;153.1105_9.6;154.0737_441.4;154.1225_8.2;155.0796_30.2;156.0814_6.6;167.1094_2.8;169.1336_999.0;170.0999_2.0;179.1161_2.2;180.1026_63.9;181.1056_10.3 67 139 20 20_CNP0344735 0.8476198432589465
0.6666965142469562 InChI=1S/C10H16N2O2/c1-7(13)12-6-8-5-11-4-2-3-9(14-8)10(11)12/h8-10H,2-6H2,1H3 1504.0;753.0;753.0;820.0;1549.0;348.0;1318.0;1318.0;1001.0;610.0;1001.0;1461.0;1375.0;1406.0;1306.0;753.0;1306.0;1349.0;653.0;1449.0;1318.0;1375.0;1263.0;1318.0;1263.0;1318.0;1461.0;1363.0;1406.0;1406.0;1263.0;1306.0;1306.0;1306.0;1418.0;1318.0;1418.0;1373.0;1058.0;1363.0;958.0;1573.0;1058.0;1318.0;1330.0;1330.0;958.0;1430.0;653.0;1058.0;1158.0;1225.0;1573.0;1158.0;1473.0;405.0;753.0;305.0;653.0;653.0;753.0;1168.0 2 41.04:[C][C][C];45.0643:[N]([C])[C];54.0434:[C]([C])[C][C];55.0534:[C]([C])[C][C];56.0491:[C]([C])[N][C];57.0203:C([C])([N])=O;57.057:[C]([C])[N][C];57.0692:[C]([C][C])[C];67.0537:[C]([C][C])[C][C];68.0501:[C][C][C][N][C];69.0572:[C][C][C][N][C];70.0348:C([C])([N][C])=O;70.065:[C][C][C][N][C];71.0685:[C][C][C][N][C];72.0519:C([C])([N][C])=O;72.0806:[C][C][C][N][C];82.0658:[C]([C])[N][C][C][C];83.049:[C]([C][C])[C]([C])[O];84.031:C([C])([N][C][N])=O;84.0826:[C]([C])[N][C][C][C];85.0361:C([C])([N][C][N])=O;85.0515:[C]([C][N][C])([C])[O];95.0628:[C]([C])N([C])[C][C][C];96.0446:[C]1([C][N][C][C]O1)[C];97.0391:C([C])([N][C][N][C])=O;97.0757:[C]([C])[C]O[C]([C])[C];98.0601:[C]1([C][N][C][C]O1)[C];98.0764:[C]([C])[C]O[C]([C])[C];99.0523:C([C])([N][C][N][C])=O;99.0641:C([C])([N][C][N][C])=O;99.0928:[C][C][C][N][C][C][C];100.0759:[C]([C])[N][C][C]([C])[O];101.0798:[C]([C])[N][C][C]([C])[O];109.0876:[C]1[C][C]N([C][C])[C][C]1;110.0473:[C]12[C][N][C]([C]O1)[N][C]2;110.0604:[C]1([C][N][C][C]([C])O1)[C];111.0548:[C]12[C][N][C]([C]O1)[N][C]2;112.1124:[C]1[C][C]N([C][C])[C][C]1;113.0716:[C]12[C][N][C]([C]O1)[N][C]2;114.0559:C([C])([N][C][C]([C])[O])=O;123.0945:[C]1[C][C]N([C][C][C])[C][C]1;124.1118:[C]1[C][C]N([C][C][C])[C][C]1;125.0711:[C]12[C][N][C]([C]([C])O1)[N][C]2;125.1153:[C]1[C][C]N([C][C][C])[C][C]1;126.0799:[C]1[C][C]N2[C][C]O[C]1[C]2;127.0871:[C]12[C][N][C]([C]([C])O1)[N][C]2;128.0887:[C]12[C][N][C]([C]([C])O1)[N][C]2;135.093:[C]1[C][C]N2[C][C][C][N][C]2[C]1;136.0693:C([C])(N1[C][C][C][N][C]1[C])=O;137.0704:[C]([C])[C]1[C]2[N][C][C]([C][N]2)O1;151.0883:C([C])(N1[C][C][C][N][C]1[C][C])=O;152.1059:[C]1[C][C]N2[C][C]3[C][N][C]2[C]1O3;153.0659:C([C])(N1[C][C]2[C][N][C]1[C]O2)=O;153.1105:[C]1[C][C]N2[C][C]3[C][N][C]2[C]1O3;154.0737:C([C])(N1[C][C]2[C][N][C]1[C]O2)=O;155.0796:C([C])(N1[C][C]2[C][N][C]1[C]O2)=O;156.0814:C([C])(N1[C][C]2[C][N][C]1[C]O2)=O;167.1094:[C]1[C][C]N2[C][C][C]N([C]=O)[C]2[C]1;169.1336:[C]([C])N([C])[C]([C][C])N([C])C([C])=O;170.0999:C([C])(N1[C][C]2[C][N][C]1[C]([C])O2)=O;179.1161:[C]1[C][C]N2[C][C][C]N(C([C])=O)[C]2[C]1;181.1056:[C]1[C][C]N2[C][C]3[C]N([C]=O)[C]2[C]1O3 196.121177752 CNP0115694 C10H16N2O2 41.04:[C3H6-H]+;45.0643:[C2H4N+2H]+H+;54.0434:[C4H6]+;55.0534:[C4H6]+H+;56.0491:[C3H6N]+;57.0203:[C2H3NO]+;57.057:[C3H6N]+H+;57.0692:[C4H7+H]+H+;67.0537:[C5H8-H]+;68.0501:[C4H7N-H]+;69.0572:[C4H7N]+;70.0348:[C3H5NO-H]+;70.065:[C4H7N]+H+;71.0685:[C4H8N]+H+;72.0519:[C3H5NO]+H+;72.0806:[C4H8N+H]+H+;82.0658:[C5H8N]+;83.049:[C5H8O-H]+;84.031:[C3H4N2O]+;84.0826:[C5H9N]+H+;85.0361:[C3H4N2O]+H+;85.0515:[C4H7NO]+;95.0628:[C6H10N-H]+;96.0446:[C5H7NO-H]+;97.0391:[C4H6N2O-H]+;97.0757:[C6H10O-H]+;98.0601:[C5H7NO]+H+;98.0764:[C6H10O]+;99.0523:[C4H6N2O]+H+;99.0641:[C4H6N2O]+H+;99.0928:[C6H11N+H]+H+;100.0759:[C5H9NO]+H+;101.0798:[C5H9NO+H]+H+;109.0876:[C7H11N]+;110.0473:[C5H7N2O-H]+;110.0604:[C6H9NO-H]+;111.0548:[C5H7N2O]+;112.1124:[C7H11N+2H]+H+;113.0716:[C5H7N2O+H]+H+;114.0559:[C5H8NO2]+;123.0945:[C8H13N]+;124.1118:[C8H13N]+H+;125.0711:[C6H9N2O]+;125.1153:[C8H13N+H]+H+;126.0799:[C7H11NO]+H+;127.0871:[C6H9N2O+H]+H+;128.0887:[C6H9N2O+2H]+H+;135.093:[C8H13N2-2H]+;136.0693:[C7H10N2O-2H]+;137.0704:[C7H11N2O-2H]+;151.0883:[C8H12N2O-H]+;152.1059:[C8H13N2O-H]+;153.0659:[C7H10N2O2-H]+;153.1105:[C8H13N2O]+;154.0737:[C7H10N2O2]+;155.0796:[C7H10N2O2]+H+;156.0814:[C7H10N2O2+H]+H+;167.1094:[C9H13N2O+H]+H+;169.1336:[C9H15N2O+H]+H+;170.0999:[C8H12N2O2+H]+H+;179.1161:[C10H16N2O-H]+;181.1056:[C9H13N2O2]+ UHFFFAOYSA CGXUGFFFWCZWDQ 465.7695121006837 41.04_2.7;45.0643_2.6;54.0434_1.9;55.0534_24.4;56.0491_7.4;57.0203_2.1;57.057_3.8;57.0692_2.1;67.0537_2.4;68.0501_13.9;69.0572_3.8;70.0348_2.1;70.065_406.6;71.0685_30.2;72.0519_1.9;72.0806_162.6;82.0658_5.2;83.049_2.2;84.031_5.9;84.0826_3.8;85.0361_4.1;85.0515_2.8;95.0628_2.6;96.0446_2.0;97.0391_17.4;97.0757_15.1;98.0601_220.7;98.0764_2.2;99.0523_4.8;99.0641_8.1;99.0928_6.2;100.0759_243.9;101.0798_10.1;109.0876_10.0;110.0473_2.3;110.0604_7.0;111.0548_2.2;112.1124_18.6;113.0716_6.2;114.0559_5.8;123.0945_7.7;124.1118_406.6;125.0711_19.7;125.1153_32.5;126.0799_2.1;127.0871_23.2;128.0887_4.5;135.093_3.9;136.0693_2.3;137.0704_25.6;151.0883_2.0;152.1059_27.9;153.0659_61.6;153.1105_9.6;154.0737_441.4;155.0796_30.2;156.0814_6.6;167.1094_2.8;169.1336_999.0;170.0999_2.0;179.1161_2.2;181.1056_10.3 62 139 20 20_CNP0115694 0.8346706657628102
0.6543940181802304 InChI=1S/C10H16N2O2/c11-7-10(14)12-9(13)6-8-4-2-1-3-5-8/h2,4,8H,1,3,5-7,11H2,(H,12,13,14) 1639.0;696.0;1903.0;696.0;360.0;1248.0;305.0;405.0;696.0;696.0;405.0;1060.0;796.0;1201.0;1001.0;1101.0;1465.0;1409.0;1409.0;1309.0;708.0;1244.0;808.0;1001.0;1409.0;1001.0;708.0;1309.0;1001.0;1309.0;808.0;808.0;1101.0;1191.0;1201.0;1409.0;1056.0;1001.0;1309.0;1001.0;1056.0;1256.0;1201.0;1244.0;865.0;1056.0;1101.0;1256.0;1539.0;1639.0;1056.0;1056.0;1639.0;1056.0;1056.0;796.0;1056.0;696.0;696.0;696.0;1256.0 2 41.04:[C]([C])=[C];45.0643:[C][C][N];54.0434:[C]([C][C])=[C];55.0534:[C]([C][C])=[C];57.0203:[C]([C][N])=O;57.0692:[C][C][C][C];67.0537:[C]([C][C][C])=[C];68.0208:[C][C]C(=[N])[O];70.0348:[C][C]C(=[N])[O];72.0519:[C][C]C(=[N])[O];81.0208:[C]([C])[C]C(=[N])[O];81.033:[C](=[C])[C][C][C][O];81.0436:[C](=[C])[C][C][C][O];83.049:[C](=[C])[C][C][C][O];84.031:C([C][N])(N=[C])=O;84.0826:[C](=[C])[C]([C][C])[C];85.0361:C([C][N])(N=[C])=O;85.0515:[C]([C])[C]C(=[N])[O];95.0495:[C](=[C])[C]([C])[C][C][O];96.0446:[C](=[C])[C][C]C(=[N])[O];97.0391:[C]([C])=NC([C][N])=O;97.0757:[C](=[C])[C]([C])[C][C][O];98.0601:[C]([C])[C][C]C(=[N])[O];98.0764:[C]([C])[C][C][C][C][O];99.0523:[C]([C])=NC([C][N])=O;99.0641:[C]([C])=NC([C][N])=O;100.0759:[C]([C])[C][C]C(=[N])[O];101.0798:C([C])(=N[C][C][N])[O];108.0408:[C](=[C])[C]([C])[C]C(=[N])[O];109.0736:[C](=[C])[C]([C][C])[C][C][O];110.0473:[C][C][C]=NC([C][N])=O;110.0604:[C](=[C])[C]([C])[C]C(=[N])[O];110.0818:[C](=[C])[C]([C][C])[C][C][O];111.0334:[C][C]C(=NC([C])=O)[O];111.0548:[C][C][C]=NC([C][N])=O;113.0716:[C][C][C]=NC([C][N])=O;114.0559:[C][C]C(=NC([C])=O)[O];121.0075:[C](=[C])[C][C]C(=N[C]=O)[O];123.0945:[C]=1[C][C][C][C]([C]1)[C][C]=[N];125.0711:[C]([C])[C][C]=NC([C][N])=O;126.0799:[C](=[C])[C]([C][C])[C]C(=[N])[O];127.0871:[C]([C])[C][C]=NC([C][N])=O;128.0887:[C]([C])[C]C(=N[C][C][N])[O];129.1001:[C]([C])[C]C(=N[C][C][N])[O];136.0693:[C](=[C])[C][C][C]=NC([C][N])=O;137.0704:[C](=[C])[C][C][C]=NC([C][N])=O;143.1281:[C]([C])[C][C]C(=N[C][C][N])[O];151.0883:[C](=[C])[C]([C])[C][C]=NC([C][N])=O;152.1059:[C]([C])[C][C][C][C]=NC([C][N])=O;153.0659:[C](=[C])[C][C]C(=NC([C][N])=O)[O];153.1105:[C]([C])[C][C][C][C]=NC([C][N])=O;154.0737:[C](=[C])[C][C]C(=NC([C][N])=O)[O];155.0796:[C](=[C])[C][C]C(=NC([C][N])=O)[O];156.0814:[C]([C])[C][C]C(=NC([C][N])=O)[O];167.1094:[C](=[C])[C]([C][C])[C][C]=NC([C][N])=O;169.1336:[C](=[C])[C]([C][C])[C]C(=N[C][C][N])[O];170.0999:[C]([C])[C][C][C]C(=NC([C][N])=O)[O];170.1372:[C]([C])[C][C]([C])[C]C(=N[C][C][N])[O];179.1161:[C]=1[C][C][C][C]([C]1)[C][C]=NC([C][N])=O;180.1026:[C]=1[C][C][C][C]([C]1)[C]C(=NC([C])=O)[O];181.1056:[C]=1[C][C][C][C]([C]1)[C]C(=NC([C])=O)[O] 196.121177752 CNP0321260 C10H16N2O2 41.04:[C3H4]+H+;45.0643:[C2H4N+2H]+H+;54.0434:[C4H6]+;55.0534:[C4H6]+H+;57.0203:[C2H4NO-H]+;57.0692:[C4H7+H]+H+;67.0537:[C5H8-H]+;68.0208:[C3H4NO-2H]+;70.0348:[C3H4NO]+;72.0519:[C3H4NO+H]+H+;81.0208:[C4H5NO-2H]+;81.033:[C5H6O-H]+;81.0436:[C5H6O-H]+;83.049:[C5H6O]+H+;84.031:[C3H3N2O]+H+;84.0826:[C6H9+2H]+H+;85.0361:[C3H3N2O+H]+H+;85.0515:[C4H6NO]+H+;95.0495:[C6H8O-H]+;96.0446:[C5H6NO]+;97.0391:[C4H5N2O]+;97.0757:[C6H8O]+H+;98.0601:[C5H8NO]+;98.0764:[C6H10O]+;99.0523:[C4H5N2O+H]+H+;99.0641:[C4H5N2O+H]+H+;100.0759:[C5H8NO+H]+H+;101.0798:[C4H7N2O+H]+H+;108.0408:[C6H8NO-2H]+;109.0736:[C7H10O-H]+;110.0473:[C5H6N2O]+;110.0604:[C6H8NO]+;110.0818:[C7H10O]+;111.0334:[C5H5NO2]+;111.0548:[C5H6N2O]+H+;113.0716:[C5H6N2O+2H]+H+;114.0559:[C5H5NO2+2H]+H+;121.0075:[C6H5NO2-2H]+;123.0945:[C8H10N+2H]+H+;125.0711:[C6H8N2O]+H+;126.0799:[C7H10NO+H]+H+;127.0871:[C6H8N2O+2H]+H+;128.0887:[C6H10N2O+H]+H+;129.1001:[C6H10N2O+2H]+H+;136.0693:[C7H8N2O]+;137.0704:[C7H8N2O]+H+;143.1281:[C7H12N2O+2H]+H+;151.0883:[C8H10N2O]+H+;152.1059:[C8H12N2O]+;153.0659:[C7H10N2O2-H]+;153.1105:[C8H12N2O]+H+;154.0737:[C7H10N2O2]+;155.0796:[C7H10N2O2]+H+;156.0814:[C7H12N2O2]+;167.1094:[C9H12N2O+2H]+H+;169.1336:[C9H14N2O+2H]+H+;170.0999:[C8H14N2O2]+;170.1372:[C9H15N2O+2H]+H+;179.1161:[C10H14N2O]+H+;180.1026:[C10H13NO2]+H+;181.1056:[C10H13NO2+H]+H+ UHFFFAOYSA VHMMMWQOFNHXOS 457.1747055160239 41.04_2.7;45.0643_2.6;54.0434_1.9;55.0534_24.4;57.0203_2.1;57.0692_2.1;67.0537_2.4;68.0208_2.2;70.0348_2.1;72.0519_1.9;81.0208_2.0;81.033_2.6;81.0436_2.7;83.049_2.2;84.031_5.9;84.0826_3.8;85.0361_4.1;85.0515_2.8;95.0495_2.6;96.0446_2.0;97.0391_17.4;97.0757_15.1;98.0601_220.7;98.0764_2.2;99.0523_4.8;99.0641_8.1;100.0759_243.9;101.0798_10.1;108.0408_2.4;109.0736_5.5;110.0473_2.3;110.0604_7.0;110.0818_3.3;111.0334_2.0;111.0548_2.2;113.0716_6.2;114.0559_5.8;121.0075_1.9;123.0945_7.7;125.0711_19.7;126.0799_2.1;127.0871_23.2;128.0887_4.5;129.1001_1.9;136.0693_2.3;137.0704_25.6;143.1281_2.2;151.0883_2.0;152.1059_27.9;153.0659_61.6;153.1105_9.6;154.0737_441.4;155.0796_30.2;156.0814_6.6;167.1094_2.8;169.1336_999.0;170.0999_2.0;170.1372_94.1;179.1161_2.2;180.1026_63.9;181.1056_10.3 61 139 20 20_CNP0321260 0.8293097635801938
0.6397015901234294 InChI=1S/C10H16N2O2/c11-9(10(13)14)5-1-2-6-12-7-3-4-8-12/h3-4,7-9H,1-2,5-6,11H2,(H,13,14) 2067.0;1224.0;2167.0;753.0;360.0;853.0;305.0;405.0;853.0;753.0;696.0;708.0;696.0;653.0;908.0;405.0;796.0;708.0;696.0;696.0;808.0;796.0;896.0;348.0;448.0;753.0;753.0;653.0;708.0;348.0;348.0;908.0;853.0;1774.0;708.0;1674.0;653.0;708.0;1574.0;808.0;908.0;1773.0;348.0;865.0;1673.0;1772.0;610.0;810.0;348.0;448.0;1686.0;1572.0;1586.0;1586.0;1686.0;1786.0;753.0;1785.0;2068.0;1684.0;1584.0;1584.0;1325.0;1684.0 2 41.04:[C]([C])[C];45.0643:[C]([C])[C];54.0434:[C]([C][C])[C];55.0534:[C]([C][C])[C];56.0491:[C]([C])[C][N];57.0203:[C]([C][N])=O;57.057:[C]([C])[C][N];57.0692:[C]([C][C])[C];68.0208:[C]([C])([C]=O)[N];68.0501:[c]1[c][c]n[c]1;69.0572:[C][C][C][C][N];70.0348:[C]([C])([C]=O)[N];70.065:[C][C][C][C][N];71.0685:[C][C][C][C][N];72.0519:[C]([C])([C]=O)[N];72.0806:[C][C][C][C][N];73.0828:[C][C][C][C][N];80.048:[c]1[c][c]n([C])[c]1;82.0658:[c]1[c][c]n([C])[c]1;84.031:[C]([C])[C]C(=O)[O];84.0826:[C]([C][C][C][N])[C];85.0361:[C]([C])[C]C(=O)[O];85.0515:[C]([C])[C]([C]=O)[N];94.066:[c]1[c][c]n([C][C])[c]1;95.0628:[c]1[c][c]n([C][C])[c]1;96.0446:[C][C][C][C]([C]=O)[N];97.0391:[C][C][C][C]C(=O)[O];97.0757:[C]([C][C][C][N])[C][n];98.0601:[C][C][C][C]([C]=O)[N];98.0764:[C]([C][C][C][N])[C][n];99.0523:[C][C][C][C]C(=O)[O];99.0641:[C][C][C][C]([C]=O)[N];99.0928:[C]([C][C][C][N])[C][n];100.0759:[C][C][C][C]([C]=O)[N];101.0798:[C][C][C][C]([C]=O)[N];109.0736:[C]([C][C][C][N])[C]n[c];109.0876:[C]([C])[C]n1[c][c][c][c]1;110.0604:[C]([C][C][C]([C]=O)[N])[C];110.0818:[C]([C][C][C][N])[C]n[c];112.1124:[C]([C][C])[C]n([c])[c][c];114.0559:[C]([C][C][C]C(=O)[O])[C];117.0952:[C]([C][C][C]C(=O)[O])[C];123.0945:[C]([C][C])[C]n1[c][c][c][c]1;124.1118:[C]([C][C])[C]n1[c][c][c][c]1;125.0711:[C]([C][C][C]([C]=O)[N])[C][n];125.1153:[C]([C][C][C][N])[C]n([c])[c];126.0799:[C]([C][C][C]([C]=O)[N])[C][n];127.0871:[C]([C][C][C]([C]=O)[N])[C][n];128.0887:[C]([C][C][C]([C]=O)[N])[C][n];129.1001:[C]([C][C][C]([C]=O)[N])[C][n];135.093:[C]([C][C][C])[C]n1[c][c][c][c]1;137.0704:[C]([C][C][C]([C]=O)[N])[C]n[c];143.1281:[C]([C][C][C]([C][O])[N])[C]n[c];151.0883:[C]([C][C][C]([C]=O)[N])[C]n([c])[c];152.1059:[C]([C][C][C]([C]=O)[N])[C]n([c])[c];153.1105:[C]([C][C][C]([C]=O)[N])[C]n([c])[c];156.0814:[C]([C][C][C](C(=O)[O])[N])[C]n[c];167.1094:[C]([C][C][C]([C]=O)[N])[C]n([c])[c][c];169.1336:[C]([C][C][C]([C][O])[N])[C]n([c])[c][c];170.0999:[C]([C][C][C](C(=O)[O])[N])[C]n([c])[c];170.1372:[C]([C][C][C]([C][O])[N])[C]n([c])[c][c];179.1161:[C]([C][C][C]([C]=O)[N])[C]n1[c][c][c][c]1;180.1026:[C]([C][C][C]C(=O)[O])[C]n1[c][c][c][c]1;181.1056:[C]([C][C][C]C(=O)[O])[C]n1[c][c][c][c]1 196.121177752 CNP0314920 C10H16N2O2 41.04:[C3H6-H]+;45.0643:[C3H6+2H]+H+;54.0434:[C4H8-2H]+;55.0534:[C4H8-H]+;56.0491:[C3H6N]+;57.0203:[C2H2NO]+H+;57.057:[C3H6N]+H+;57.0692:[C4H8]+H+;68.0208:[C3H4NO-2H]+;68.0501:[C4H4N+H]+H+;69.0572:[C4H8N-H]+;70.0348:[C3H4NO]+;70.065:[C4H8N]+;71.0685:[C4H8N]+H+;72.0519:[C3H4NO+H]+H+;72.0806:[C4H8N+H]+H+;73.0828:[C4H8N+2H]+H+;80.048:[C5H6N]+;82.0658:[C5H6N+H]+H+;84.031:[C4H5O2-H]+;84.0826:[C5H11N-H]+;85.0361:[C4H5O2]+;85.0515:[C4H6NO]+H+;94.066:[C6H8N]+;95.0628:[C6H8N]+H+;96.0446:[C5H8NO-2H]+;97.0391:[C5H7O2-2H]+;97.0757:[C5H11N2-2H]+;98.0601:[C5H8NO]+;98.0764:[C5H11N2-H]+;99.0523:[C5H7O2]+;99.0641:[C5H8NO]+H+;99.0928:[C5H11N2]+;100.0759:[C5H8NO+H]+H+;101.0798:[C5H8NO+2H]+H+;109.0736:[C6H11N2-2H]+;109.0876:[C7H10N]+H+;110.0604:[C6H10NO-2H]+;110.0818:[C6H11N2-H]+;112.1124:[C7H11N+2H]+H+;114.0559:[C6H10O2]+;117.0952:[C6H10O2+2H]+H+;123.0945:[C8H12N]+H+;124.1118:[C8H12N+H]+H+;125.0711:[C6H10N2O-H]+;125.1153:[C7H12N2]+H+;126.0799:[C6H10N2O]+;127.0871:[C6H10N2O]+H+;128.0887:[C6H10N2O+H]+H+;129.1001:[C6H10N2O+2H]+H+;135.093:[C9H11N+H]+H+;137.0704:[C7H11N2O-2H]+;143.1281:[C7H13N2O+H]+H+;151.0883:[C8H12N2O-H]+;152.1059:[C8H12N2O]+;153.1105:[C8H12N2O]+H+;156.0814:[C7H13N2O2-H]+;167.1094:[C9H13N2O+H]+H+;169.1336:[C9H15N2O+H]+H+;170.0999:[C8H14N2O2]+;170.1372:[C9H15N2O+2H]+H+;179.1161:[C10H14N2O]+H+;180.1026:[C10H13NO2]+H+;181.1056:[C10H13NO2+H]+H+ UHFFFAOYSA KVCPIDDKLUDCQJ 446.91023749893793 41.04_2.7;45.0643_2.6;54.0434_1.9;55.0534_24.4;56.0491_7.4;57.0203_2.1;57.057_3.8;57.0692_2.1;68.0208_2.2;68.0501_13.9;69.0572_3.8;70.0348_2.1;70.065_406.6;71.0685_30.2;72.0519_1.9;72.0806_162.6;73.0828_8.2;80.048_7.1;82.0658_5.2;84.031_5.9;84.0826_3.8;85.0361_4.1;85.0515_2.8;94.066_6.2;95.0628_2.6;96.0446_2.0;97.0391_17.4;97.0757_15.1;98.0601_220.7;98.0764_2.2;99.0523_4.8;99.0641_8.1;99.0928_6.2;100.0759_243.9;101.0798_10.1;109.0736_5.5;109.0876_10.0;110.0604_7.0;110.0818_3.3;112.1124_18.6;114.0559_5.8;117.0952_3.0;123.0945_7.7;124.1118_406.6;125.0711_19.7;125.1153_32.5;126.0799_2.1;127.0871_23.2;128.0887_4.5;129.1001_1.9;135.093_3.9;137.0704_25.6;143.1281_2.2;151.0883_2.0;152.1059_27.9;153.1105_9.6;156.0814_6.6;167.1094_2.8;169.1336_999.0;170.0999_2.0;170.1372_94.1;179.1161_2.2;180.1026_63.9;181.1056_10.3 64 139 20 20_CNP0314920 0.8289619133288691
0.6257529097863683 InChI=1S/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14) 1803.0;696.0;1903.0;1044.0;360.0;896.0;305.0;405.0;796.0;1144.0;696.0;708.0;696.0;1508.0;1044.0;908.0;960.0;960.0;708.0;1044.0;1144.0;808.0;1244.0;796.0;696.0;753.0;1144.0;653.0;708.0;1244.0;348.0;348.0;1156.0;1101.0;1056.0;1001.0;1156.0;1244.0;1256.0;1539.0;1520.0;348.0;1365.0;1320.0;1265.0;1265.0;1508.0;796.0;348.0;448.0;1001.0;1044.0;1256.0;1201.0;753.0;1320.0;1265.0;1056.0;1056.0;1056.0;1639.0;1420.0 2 41.04:[C][C][C];45.0643:[C]([C])[N];54.0434:[C](=[C])[C][N];55.0534:[C]=[C][C][C];56.0491:[C](=[C])[C][N];57.0203:[C]([C][N])=O;57.057:[C]([C])[C][N];57.0692:[C][C][C][C];67.0537:[C]=[C][C][C][C];68.0208:[C]([C])([C]=O)[N];68.0501:[C](=[C])[C]([C])[N];69.0572:[C](=[C])[C]([C])[N];70.0348:[C]([C])([C]=O)[N];70.065:[C]([C][C])[C][N];71.0685:[C]([C][C])[C][N];72.0519:[C]([C])([C]=O)[N];72.0806:[C]([C][C])[C][N];80.048:[C](=[C])[C]([C]=[C])[N];82.0658:[C](=[C])[C]([C]=[C])[N];84.031:[C]([C])[C]C(=O)[O];84.0826:[C](=[C][C][C])[C][N];85.0361:[C]([C])[C]C(=O)[O];85.0515:[C]([C])[C]([C]=O)[N];92.0494:[C]=[C][C][C][C][C][N];94.066:[C]1=[C][C][C]=[C][C]1[N];95.0628:[C]1=[C][C][C]=[C][C]1[N];96.0446:[C]([C][C])[C]([C]=O)[N];97.0391:[C]([C][C])[C]C(=O)[O];98.0601:[C]([C][C])[C]([C]=O)[N];99.0523:[C]([C][C])[C]C(=O)[O];99.0641:[C]([C][C])[C]([C]=O)[N];99.0928:[C](=[C][C][C][C])[C][N];100.0759:[C]([C][C])[C]([C]=O)[N];101.0798:[C]([C][C])[C]([C][O])[N];108.0408:[C]([C][C][C])[C]([C]=O)[N];109.0876:[C]1=[C][C]([C]=[C][C]1[N])[C];110.0473:[C]([C][C][C])[C]C(=O)[O];110.0604:[C]([C][C][C])[C]([C]=O)[N];111.0334:[C]([C][C][C])[C]C(=O)[O];111.0548:[C]([C][C][C])[C]C(=O)[O];112.1124:[C](=[C][C][C][C])[C]([C])[N];114.0559:[C]([C][C])[C](C(=O)[O])[N];123.0945:[C]1=[C][C]([C]=[C][C]1[N])[C][C];124.1118:[C]1=[C][C]([C]=[C][C]1[N])[C][C];125.0711:[C]=[C][C][C][C][C]C(=O)[O];125.1153:[C](=[C][C][C][C][C][N])[C][N];126.0799:[C]=[C][C][C][C][C]([C]=O)[N];127.0871:[C]=[C][C][C][C][C]C(=O)[O];135.093:[C]1=[C][C]([C]=[C][C]1)[C][C][C][N];136.0693:[C]=[C][C]([C])[C][C][C]([C]=O)[N];137.0704:[C]=[C][C]([C])[C][C][C]C(=O)[O];151.0883:[C](=[C][C][C][C][C]([C]=O)[N])[C][N];152.1059:[C](=[C][C][C][C][C]([C]=O)[N])[C][N];153.1105:[C](=[C][C][C][C][C]([C]=O)[N])[C][N];154.1225:[C]=[C][C]([C]=[C])[C][C][C]([C][O])[N];167.1094:[C](=[C][C][C][C][C]([C]=O)[N])[C]([C])[N];169.1336:[C](=[C][C][C][C][C]([C][O])[N])[C]([C])[N];170.0999:[C](=[C][C][C][C][C](C(=O)[O])[N])[C][N];170.1372:[C](=[C][C][C][C][C]([C][O])[N])[C]([C])[N];179.1161:[C]1=[C][C]([C]=[C][C]1[N])[C][C][C]([C]=O)[N];180.1026:[C]1=[C][C]([C]=[C][C]1)[C][C][C](C(=O)[O])[N];181.1056:[C]1=[C][C]([C]=[C][C]1)[C][C][C](C(=O)[O])[N] 196.121177752 CNP0104076 C10H16N2O2 41.04:[C3H5]+;45.0643:[C2H4N+2H]+H+;54.0434:[C3H5N-H]+;55.0534:[C4H5+H]+H+;56.0491:[C3H5N]+H+;57.0203:[C2H2NO]+H+;57.057:[C3H6N]+H+;57.0692:[C4H6+2H]+H+;67.0537:[C5H7]+;68.0208:[C3H4NO-2H]+;68.0501:[C4H6N]+;69.0572:[C4H6N]+H+;70.0348:[C3H4NO]+;70.065:[C4H7N]+H+;71.0685:[C4H7N+H]+H+;72.0519:[C3H4NO+H]+H+;72.0806:[C4H7N+2H]+H+;80.048:[C5H7N-H]+;82.0658:[C5H7N]+H+;84.031:[C4H5O2-H]+;84.0826:[C5H8N+H]+H+;85.0361:[C4H5O2]+;85.0515:[C4H6NO]+H+;92.0494:[C6H8N-2H]+;94.066:[C6H8N]+;95.0628:[C6H8N]+H+;96.0446:[C5H7NO-H]+;97.0391:[C5H6O2-H]+;98.0601:[C5H7NO]+H+;99.0523:[C5H6O2]+H+;99.0641:[C5H7NO+H]+H+;99.0928:[C6H10N+2H]+H+;100.0759:[C5H7NO+2H]+H+;101.0798:[C5H9NO+H]+H+;108.0408:[C6H8NO-2H]+;109.0876:[C7H10N]+H+;110.0473:[C6H7O2-H]+;110.0604:[C6H8NO]+;111.0334:[C6H7O2]+;111.0548:[C6H7O2]+;112.1124:[C7H11N+2H]+H+;114.0559:[C5H9NO2-H]+;123.0945:[C8H12N]+H+;124.1118:[C8H12N+H]+H+;125.0711:[C7H8O2]+H+;125.1153:[C7H12N2]+H+;126.0799:[C7H9NO+2H]+H+;127.0871:[C7H8O2+2H]+H+;135.093:[C9H11N+H]+H+;136.0693:[C8H9NO]+H+;137.0704:[C8H8O2]+H+;151.0883:[C8H11N2O]+;152.1059:[C8H12N2O]+;153.1105:[C8H12N2O]+H+;154.1225:[C9H13NO+2H]+H+;167.1094:[C9H13N2O+H]+H+;169.1336:[C9H15N2O+H]+H+;170.0999:[C8H14N2O2]+;170.1372:[C9H15N2O+2H]+H+;179.1161:[C10H14N2O]+H+;180.1026:[C10H13NO2]+H+;181.1056:[C10H13NO2+H]+H+ UHFFFAOYSA LAJWZJCOWPUSOA 437.1653687375051 41.04_2.7;45.0643_2.6;54.0434_1.9;55.0534_24.4;56.0491_7.4;57.0203_2.1;57.057_3.8;57.0692_2.1;67.0537_2.4;68.0208_2.2;68.0501_13.9;69.0572_3.8;70.0348_2.1;70.065_406.6;71.0685_30.2;72.0519_1.9;72.0806_162.6;80.048_7.1;82.0658_5.2;84.031_5.9;84.0826_3.8;85.0361_4.1;85.0515_2.8;92.0494_2.0;94.066_6.2;95.0628_2.6;96.0446_2.0;97.0391_17.4;98.0601_220.7;99.0523_4.8;99.0641_8.1;99.0928_6.2;100.0759_243.9;101.0798_10.1;108.0408_2.4;109.0876_10.0;110.0473_2.3;110.0604_7.0;111.0334_2.0;111.0548_2.2;112.1124_18.6;114.0559_5.8;123.0945_7.7;124.1118_406.6;125.0711_19.7;125.1153_32.5;126.0799_2.1;127.0871_23.2;135.093_3.9;136.0693_2.3;137.0704_25.6;151.0883_2.0;152.1059_27.9;153.1105_9.6;154.1225_8.2;167.1094_2.8;169.1336_999.0;170.0999_2.0;170.1372_94.1;179.1161_2.2;180.1026_63.9;181.1056_10.3 62 139 20 20_CNP0104076 0.8152552781349687
0.5531131476955177 InChI=1S/C10H16N2O2/c1-6(13)11(2)9-8-5-12-4-3-7(14-8)10(9)12/h7-10H,3-5H2,1-2H3 1504.0;753.0;1361.0;820.0;1201.0;305.0;1248.0;1318.0;1001.0;610.0;1001.0;1201.0;1361.0;1361.0;1001.0;1361.0;1461.0;305.0;1639.0;1404.0;1406.0;1504.0;696.0;1516.0;1416.0;958.0;1058.0;1158.0;1449.0;1158.0;1025.0;796.0;1406.0;1306.0;1404.0;958.0;405.0;1058.0;1158.0;1225.0;810.0;710.0;1473.0;405.0;958.0;305.0;958.0;1058.0;1158.0;1125.0 2 41.04:[C]([C])[C];45.0643:[N]([C])[C];54.0434:[C]([C])[N][C];55.0534:[C][C][C][C];56.0491:[C]([C])[N][C];57.0203:C([C])([N])=O;57.057:[C]([C])[N][C];68.0208:C([C])([N][C])=O;68.0501:[C]([C])[C][N][C];69.0572:[C]([C])[C][N][C];70.0348:C([C])([N][C])=O;70.065:[C]([C])[N][C][C];71.0685:[C]([C])[N][C][C];72.0519:C([C])([N][C])=O;72.0806:[C]([C])N([C])[C];82.0658:[C]([C])[C]N([C])[C];83.049:[C][C][C]O[C][C];84.0826:[C]([C])[C]N([C])[C];85.0515:C([C])(N([C])[C])=O;94.066:[C]1[C][C][C]N1[C][C];95.0628:[C]1[C][C][C]N1[C][C];96.0446:[C]12[C][N][C]([C]O1)[C]2;98.0601:[C]12[C][N][C]([C]O1)[C]2;99.0641:[C]12[C][N][C]([C]O1)[C]2;100.0759:[C]([C])O[C][C][N][C];108.0408:[C]1([C])[C]2[C][C]([C][N]2)O1;109.0876:[C]1[C][C][C]2[C][C][C]N12;110.0604:[C]1[C][C]2[C]N1[C][C]O2;111.0548:C([C])(N([C])[C][C][N])=O;113.0716:C([C])(N([C])[C][C][N])=O;114.0559:C([C])(N([C])[C][C][O])=O;125.0711:[C]12[C][N][C]([C]O1)[C]2[N][C];126.0799:[C]1[C][C]2[C]3[C][C]([C]N13)O2;127.0871:[C]12[C][N][C]([C]O1)[C]2[N][C];128.0887:[C]12[C][N][C]([C]O1)[C]2[N][C];135.093:[C]1[C][C][C]2[C]([C][C]N12)[N][C];136.0693:[C]1[C][C]2[C]3[C]([C]([C]N13)O2)[N];137.0704:[C]1[C][C]2[C]3[C]([C]([C]N13)O2)[N];151.0883:C([C])(N([C])[C]1[C][C][N][C]1[C])=O;152.1059:[C]1[C][C]2[C]3[C]([C]([C]N13)O2)[N][C];153.0659:C([C])([N][C]1[C]2[C][N][C]1[C]O2)=O;153.1105:[C]1[C][C]2[C]3[C]([C]([C]N13)O2)[N][C];154.0737:C([C])([N][C]1[C]2[C][N][C]1[C]O2)=O;155.0796:C([C])([N][C]1[C]2[C][N][C]1[C]O2)=O;156.0814:C([C])([N][C]1[C]2[C][N][C]1[C]O2)=O;167.1094:[C]1[C][C][C]2[C]([C][C]N12)[N]C([C])=O;169.1336:C([C])(N([C])[C][C]([C][C])N([C])[C])=O;170.0999:C([C])(N([C])[C]1[C]2[C][N][C]1[C]O2)=O;179.1161:[C]1[C][C][C]2[C]([C][C]N12)N([C])C([C])=O;181.1056:[C]1[C][C]2[C]3[C]([C]([C]N13)O2)[N]C([C])=O 196.121177752 CNP0184464 C10H16N2O2 41.04:[C3H4]+H+;45.0643:[C2H4N+2H]+H+;54.0434:[C3H6N-2H]+;55.0534:[C4H6]+H+;56.0491:[C3H6N]+;57.0203:[C2H3NO]+;57.057:[C3H6N]+H+;68.0208:[C3H4NO-2H]+;68.0501:[C4H6N]+;69.0572:[C4H6N]+H+;70.0348:[C3H4NO]+;70.065:[C4H7N]+H+;71.0685:[C4H7N+H]+H+;72.0519:[C3H6NO]+;72.0806:[C4H7N+2H]+H+;82.0658:[C5H8N]+;83.049:[C5H8O-H]+;84.0826:[C5H8N+H]+H+;85.0515:[C4H7NO]+;94.066:[C6H9N-H]+;95.0628:[C6H9N]+;96.0446:[C5H6NO]+;98.0601:[C5H6NO+H]+H+;99.0641:[C5H6NO+2H]+H+;100.0759:[C5H8NO+H]+H+;108.0408:[C6H8NO-2H]+;109.0876:[C7H10N]+H+;110.0604:[C6H9NO-H]+;111.0548:[C5H8N2O-H]+;113.0716:[C5H8N2O]+H+;114.0559:[C5H8NO2]+;125.0711:[C6H9N2O]+;126.0799:[C7H10NO+H]+H+;127.0871:[C6H9N2O+H]+H+;128.0887:[C6H9N2O+2H]+H+;135.093:[C8H13N2-2H]+;136.0693:[C7H10N2O-2H]+;137.0704:[C7H10N2O-H]+;151.0883:[C8H12N2O-H]+;152.1059:[C8H13N2O-H]+;153.0659:[C7H9N2O2]+;153.1105:[C8H13N2O]+;154.0737:[C7H9N2O2]+H+;155.0796:[C7H9N2O2+H]+H+;156.0814:[C7H9N2O2+2H]+H+;167.1094:[C9H13N2O+H]+H+;169.1336:[C9H15N2O+H]+H+;170.0999:[C8H12N2O2+H]+H+;179.1161:[C10H16N2O-H]+;181.1056:[C9H13N2O2]+ UHFFFAOYSA YIZSKLHCDNIMHK 386.41756096415776 41.04_2.7;45.0643_2.6;54.0434_1.9;55.0534_24.4;56.0491_7.4;57.0203_2.1;57.057_3.8;68.0208_2.2;68.0501_13.9;69.0572_3.8;70.0348_2.1;70.065_406.6;71.0685_30.2;72.0519_1.9;72.0806_162.6;82.0658_5.2;83.049_2.2;84.0826_3.8;85.0515_2.8;94.066_6.2;95.0628_2.6;96.0446_2.0;98.0601_220.7;99.0641_8.1;100.0759_243.9;108.0408_2.4;109.0876_10.0;110.0604_7.0;111.0548_2.2;113.0716_6.2;114.0559_5.8;125.0711_19.7;126.0799_2.1;127.0871_23.2;128.0887_4.5;135.093_3.9;136.0693_2.3;137.0704_25.6;151.0883_2.0;152.1059_27.9;153.0659_61.6;153.1105_9.6;154.0737_441.4;155.0796_30.2;156.0814_6.6;167.1094_2.8;169.1336_999.0;170.0999_2.0;179.1161_2.2;181.1056_10.3 50 139 20 20_CNP0184464 0.780368495233671
0.5355007902906114 InChI=1S/C10H16N2O2/c1-2-8(13)11-9-7-5-12-4-3-6(14-7)10(9)12/h6-7,9-10H,2-5H2,1H3,(H,11,13) 1504.0;753.0;1073.0;360.0;1549.0;348.0;665.0;1318.0;765.0;653.0;865.0;1244.0;1056.0;1156.0;1044.0;1256.0;1461.0;305.0;1404.0;1406.0;1504.0;696.0;1516.0;1416.0;958.0;1058.0;1158.0;1449.0;1158.0;1025.0;1266.0;796.0;1266.0;1306.0;1404.0;1333.0;1266.0;1533.0;405.0;1318.0;1418.0;713.0;808.0;908.0;1001.0;1168.0;1001.0;1101.0;1201.0;1168.0 2 41.04:[C]([C])[C];45.0643:[N]([C])[C];54.0434:[C]([C])[C]=[N];55.0534:[C][C][C][C];56.0491:[C]([C])[C]=[N];57.0203:C([C])(=[N])[O];57.057:[C]([C])[C]=[N];68.0208:C([C])(=N[C])[O];68.0501:[C]([C])[C]=N[C];69.0572:[C]([C])[C]=N[C];70.0348:C([C])(=N[C])[O];70.065:[C]([C])[C]=N[C];71.0685:[C]([C])[N][C][C];72.0519:[C]([C])C(=[N])[O];82.0658:[C]([C])[C]N([C])[C];83.049:[C][C][C]O[C][C];84.0826:[C]([C])[C]N([C])[C];85.0515:[C]([C])C(=N[C])[O];94.066:[C]1[C][C][C]N1[C][C];95.0628:[C]1[C][C][C]N1[C][C];96.0446:[C]12[C][N][C]([C]O1)[C]2;98.0601:[C]12[C][N][C]([C]O1)[C]2;99.0641:[C]12[C][N][C]([C]O1)[C]2;100.0759:[C]([C])O[C][C][N][C];108.0408:[C]1([C])[C]2[C][C]([C][N]2)O1;109.0876:[C]1[C][C][C]2[C][C][C]N12;110.0473:[C]12[C][N][C]([C]O1)[C]2[N];110.0604:[C]1[C][C]2[C]N1[C][C]O2;111.0548:[C]12[C][N][C]([C]O1)[C]2[N];113.0716:[C]([C])C(=N[C][C][N])[O];114.0559:[C]([C])C(=N[C][C][O])[O];123.0945:[C]1[C][C][C]2[C]([C][C]N12)[N];125.0711:[C]1([C])[C]2[C]([C]([C][N]2)O1)[N];125.1153:[C]1[C][C][C]2[C]([C][C]N12)[N];126.0799:[C]1[C][C]2[C]3[C][C]([C]N13)O2;127.0871:[C]([C])C(=N[C][C][C][N])[O];128.0887:[C]([C])C(=N[C][C][C][N])[O];137.0704:[C]1[C][C]2[C]3[C]([C]([C]N13)O2)[N];151.0883:[C]1[C][C]2[C]3[C]([C]([C]N13)O2)N=[C];152.1059:[C]1[C][C]2[C]3[C]([C]([C]N13)O2)N=[C];153.0659:[C]12[C][N][C]([C]O1)[C]2N=C([C])[O];153.1105:[C]1[C][C][C]2[C]([C][C]N12)N=[C][O];154.0737:[C]12[C][N][C]([C]O1)[C]2N=C([C])[O];155.0796:[C]12[C][N][C]([C]O1)[C]2N=C([C])[O];156.0814:[C]12[C][N][C]([C]O1)[C]2N=C([C])[O];167.1094:[C]1[C][C][C]2[C]([C][C]N12)N=C([C])[O];169.1336:[C]([C])C(=N[C][C]([C][C])N([C])[C])[O];170.0999:[C]([C])C(=N[C]1[C]2[C][N][C]1[C]O2)[O];179.1161:[C]([C])[C]=N[C]1[C]2[C]N3[C][C][C]([C]13)O2;181.1056:[C]1[C][C]2[C]3[C]([C]([C]N13)O2)N=C([C])[O] 196.121177752 CNP0248366 C10H16N2O2 41.04:[C3H3+H]+H+;45.0643:[C2H4N+2H]+H+;54.0434:[C3H4N]+;55.0534:[C4H6]+H+;56.0491:[C3H4N+H]+H+;57.0203:[C2H3NO]+;57.057:[C3H4N+2H]+H+;68.0208:[C3H4NO-2H]+;68.0501:[C4H5N]+H+;69.0572:[C4H5N+H]+H+;70.0348:[C3H4NO]+;70.065:[C4H5N+2H]+H+;71.0685:[C4H7N+H]+H+;72.0519:[C3H6NO]+;82.0658:[C5H8N]+;83.049:[C5H8O-H]+;84.0826:[C5H8N+H]+H+;85.0515:[C4H7NO]+;94.066:[C6H9N-H]+;95.0628:[C6H9N]+;96.0446:[C5H6NO]+;98.0601:[C5H6NO+H]+H+;99.0641:[C5H6NO+2H]+H+;100.0759:[C5H8NO+H]+H+;108.0408:[C6H8NO-2H]+;109.0876:[C7H10N]+H+;110.0473:[C5H6N2O]+;110.0604:[C6H9NO-H]+;111.0548:[C5H6N2O]+H+;113.0716:[C5H8N2O]+H+;114.0559:[C5H8NO2]+;123.0945:[C7H10N2]+H+;125.0711:[C6H8N2O]+H+;125.1153:[C7H10N2+2H]+H+;126.0799:[C7H10NO+H]+H+;127.0871:[C6H10N2O]+H+;128.0887:[C6H10N2O+H]+H+;137.0704:[C7H10N2O-H]+;151.0883:[C8H9N2O+H]+H+;152.1059:[C8H9N2O+2H]+H+;153.0659:[C7H9N2O2]+;153.1105:[C8H11N2O+H]+H+;154.0737:[C7H9N2O2]+H+;155.0796:[C7H9N2O2+H]+H+;156.0814:[C7H9N2O2+2H]+H+;167.1094:[C9H13N2O+H]+H+;169.1336:[C9H15N2O+H]+H+;170.0999:[C8H12N2O2+H]+H+;179.1161:[C10H14N2O]+H+;181.1056:[C9H13N2O2]+ UHFFFAOYSA DONSVQBFPXNWRA 374.11316317577 41.04_2.7;45.0643_2.6;54.0434_1.9;55.0534_24.4;56.0491_7.4;57.0203_2.1;57.057_3.8;68.0208_2.2;68.0501_13.9;69.0572_3.8;70.0348_2.1;70.065_406.6;71.0685_30.2;72.0519_1.9;82.0658_5.2;83.049_2.2;84.0826_3.8;85.0515_2.8;94.066_6.2;95.0628_2.6;96.0446_2.0;98.0601_220.7;99.0641_8.1;100.0759_243.9;108.0408_2.4;109.0876_10.0;110.0473_2.3;110.0604_7.0;111.0548_2.2;113.0716_6.2;114.0559_5.8;123.0945_7.7;125.0711_19.7;125.1153_32.5;126.0799_2.1;127.0871_23.2;128.0887_4.5;137.0704_25.6;151.0883_2.0;152.1059_27.9;153.0659_61.6;153.1105_9.6;154.0737_441.4;155.0796_30.2;156.0814_6.6;167.1094_2.8;169.1336_999.0;170.0999_2.0;179.1161_2.2;181.1056_10.3 50 139 20 20_CNP0248366 0.7703176843355534
0.4684807798372299 InChI=1S/C10H16N2O2/c1-6(2)8-10(14-5)12-9(13-4)7(3)11-8/h6H,1-5H3 1225.0;1573.0;448.0;348.0;1325.0;1225.0;1673.0;1225.0;1773.0;1325.0;1586.0;1584.0;1325.0;1225.0;1226.0;1225.0;1325.0;1326.0;1586.0;1774.0;1774.0;1572.0;1574.0;1574.0;1772.0;1674.0;1226.0;1586.0;1324.0;1573.0;1326.0;1326.0;1574.0;1226.0;1226.0;1226.0;1774.0;1685.0;1685.0;1573.0;1673.0;1573.0;1674.0;1673.0;1685.0;1673.0;1326.0;1573.0;1226.0;1226.0;1326.0;920.0;1685.0;1585.0;720.0;820.0;348.0;920.0;348.0;448.0;1673.0 2 41.04:[C]([C])[c];45.0643:[C]([C])[C];54.0434:[C]([C])([C])[c];55.0534:[C]([C])([C])[c];56.0491:[C]([C])[c][n];57.0203:[n][c]O[C];57.057:[C]([C])[c][n];57.0692:[C]([C])([C])[c];67.0537:[C]([C])([C])[c][c];68.0208:n([c])[c]O[C];68.0501:[C]([C])([C])[c][n];69.0572:[C]([C])([C])[c][n];70.0348:[c]([C])[c]O[C];70.065:[C]([C])([C])[c][n];71.0685:[C]([C])([C])[c][n];72.0519:[c]([C])[c]O[C];80.048:[C]([C])([C])c([c])[n];81.033:[C]([C])[c][c]O[C];81.0436:[C]([C])[c][c]O[C];82.0658:[C]([C])[c]n[c][C];83.049:[C]([C])[c][c]O[C];84.031:c([c][n])([n])O[C];84.0826:[C]([C])[c]n[c][C];85.0361:c([c][n])([n])O[C];85.0515:[c]([C])c([n])O[C];95.0495:[C]([C])([C])c([c][n])[n];95.0628:[C]([C])([C])[c]n[c][C];96.0446:[c]([C])n[c][c]O[C];97.0391:c([C])(c([n])O[C])[n];97.0757:[C]([C])([C])[c][c]O[C];98.0601:[C]([C])c([c]O[C])[n];98.0764:[C]([C])([C])[c][c]O[C];99.0523:c([C])(c([n])O[C])[n];99.0641:c([C])(c([n])O[C])[n];100.0759:[C]([C])c([c]O[C])[n];108.0408:c([C])([c]n[c]O[C])[n];109.0876:[C]([C])([C])c([c])n[c][C];110.0473:[c]([C])n[c]c([n])O[C];111.0334:c([c])(n[c]O[C])O[C];111.0548:[c]([C])n[c]c([n])O[C];113.0716:[C]([C])c(c([n])O[C])[n];114.0559:c([c])(n[c]O[C])O[C];123.0945:[C]([C])([C])c([c][n])n[c][C];125.0325:c([c][n])(n[c]O[C])O[C];125.0711:[C]([C])([C])c(c([n])O[C])[n];126.0426:c([c][n])(n[c]O[C])O[C];126.0799:[C]([C])([C])c(c([n])O[C])[n];127.0871:[C]([C])([C])c(c([n])O[C])[n];128.0887:[C]([C])([C])c(c([n])O[C])[n];135.093:[C]([C])([C])c1[c]n[c]c([C])n1;136.0693:[C]([C])([C])c(c(n[c])O[C])[n];137.0704:[C]([C])([C])c(c(n[c])O[C])[n];151.0883:[C]([C])([C])c1c(n[c]c([C])n1)[O];152.1059:[C]([C])([C])c1c(n[c]c([C])n1)[O];153.0659:c1([C])c(nc([c]n1)O[C])O[C];153.1105:[C]([C])([C])c1c(n[c]c([C])n1)[O];154.0737:c1([C])c(nc([c]n1)O[C])O[C];155.0796:c1([C])c(nc([c]n1)O[C])O[C];156.0814:[C]([C])c(c(n[c]O[C])O[C])[n];170.0999:[C]([C])([C])c(c(n[c]O[C])O[C])[n];181.1056:[C]([C])c1c(nc(c([C])n1)O[C])O[C] 196.121177752 CNP0159969 C10H16N2O2 41.04:[C3H4]+H+;45.0643:[C3H7+H]+H+;54.0434:[C4H7-H]+;55.0534:[C4H7]+;56.0491:[C3H4N+H]+H+;57.0203:[C2H3NO]+;57.057:[C3H4N+2H]+H+;57.0692:[C4H7+H]+H+;67.0537:[C5H6]+H+;68.0208:[C3H2NO]+;68.0501:[C4H7N-H]+;69.0572:[C4H7N]+;70.0348:[C4H6O]+;70.065:[C4H7N]+H+;71.0685:[C4H7N+H]+H+;72.0519:[C4H6O+H]+H+;80.048:[C5H6N]+;81.033:[C5H7O-2H]+;81.0436:[C5H7O-2H]+;82.0658:[C5H7N]+H+;83.049:[C5H7O]+;84.031:[C3H3N2O]+H+;84.0826:[C5H7N+2H]+H+;85.0361:[C3H3N2O+H]+H+;85.0515:[C4H6NO]+H+;95.0495:[C5H6N2]+H+;95.0628:[C6H10N-H]+;96.0446:[C5H6NO]+;97.0391:[C4H6N2O-H]+;97.0757:[C6H10O-H]+;98.0601:[C5H7NO]+H+;98.0764:[C6H10O]+;99.0523:[C4H6N2O]+H+;99.0641:[C4H6N2O]+H+;100.0759:[C5H7NO+2H]+H+;108.0408:[C5H5N2O-H]+;109.0876:[C7H9N+H]+H+;110.0473:[C5H6N2O]+;111.0334:[C5H6NO2-H]+;111.0548:[C5H6N2O]+H+;113.0716:[C5H7N2O+H]+H+;114.0559:[C5H6NO2+H]+H+;123.0945:[C7H9N2+H]+H+;125.0325:[C5H6N2O2-H]+;125.0711:[C6H10N2O-H]+;126.0426:[C5H6N2O2]+;126.0799:[C6H10N2O]+;127.0871:[C6H10N2O]+H+;128.0887:[C6H10N2O+H]+H+;135.093:[C8H8N2+2H]+H+;136.0693:[C7H9N2O-H]+;137.0704:[C7H9N2O]+;151.0883:[C8H10N2O]+H+;152.1059:[C8H10N2O+H]+H+;153.0659:[C7H9N2O2]+;153.1105:[C8H10N2O+2H]+H+;154.0737:[C7H9N2O2]+H+;155.0796:[C7H9N2O2+H]+H+;156.0814:[C7H10N2O2+H]+H+;170.0999:[C8H13N2O2]+H+;181.1056:[C9H13N2O2]+ UHFFFAOYSA RPOATJOHCIPTNJ 327.29144309356286 41.04_2.7;45.0643_2.6;54.0434_1.9;55.0534_24.4;56.0491_7.4;57.0203_2.1;57.057_3.8;57.0692_2.1;67.0537_2.4;68.0208_2.2;68.0501_13.9;69.0572_3.8;70.0348_2.1;70.065_406.6;71.0685_30.2;72.0519_1.9;80.048_7.1;81.033_2.6;81.0436_2.7;82.0658_5.2;83.049_2.2;84.031_5.9;84.0826_3.8;85.0361_4.1;85.0515_2.8;95.0495_2.6;95.0628_2.6;96.0446_2.0;97.0391_17.4;97.0757_15.1;98.0601_220.7;98.0764_2.2;99.0523_4.8;99.0641_8.1;100.0759_243.9;108.0408_2.4;109.0876_10.0;110.0473_2.3;111.0334_2.0;111.0548_2.2;113.0716_6.2;114.0559_5.8;123.0945_7.7;125.0325_3.3;125.0711_19.7;126.0426_8.9;126.0799_2.1;127.0871_23.2;128.0887_4.5;135.093_3.9;136.0693_2.3;137.0704_25.6;151.0883_2.0;152.1059_27.9;153.0659_61.6;153.1105_9.6;154.0737_441.4;155.0796_30.2;156.0814_6.6;170.0999_2.0;181.1056_10.3 61 139 20 20_CNP0159969 0.7888784180129107
0.4514274328820685 InChI=1S/C10H16N2O2/c1-5(11-13)8-7(12-14)4-6-9(8)10(6,2)3/h6,8-9,13-14H,4H2,1-3H3 1244.0;796.0;1118.0;222.0;1018.0;348.0;918.0;918.0;1044.0;1044.0;1118.0;448.0;918.0;1144.0;1144.0;1118.0;796.0;1244.0;1409.0;796.0;770.0;1118.0;1592.0;696.0;1492.0;696.0;1509.0;918.0;918.0;918.0;796.0;1392.0;961.0;1044.0;796.0;1244.0;918.0;796.0;1144.0;696.0;1118.0;696.0;1118.0;696.0;1509.0;696.0;796.0;1118.0 2 41.04:[C]([C])[C];54.0434:C([C])([C])=[N];55.0534:[C]([C])([C])[C];56.0491:C([C])([C])=[N];57.0203:[C]([C])=N[O];57.0692:[C]([C])([C])[C];67.0537:[C]1[C]C1([C])[C];68.0208:C([C])([C])=N[O];70.0348:C([C])([C])=N[O];72.0519:C([C])([C])=N[O];81.0208:[C]([C])[C][C]=N[O];84.0826:[C]1([C])[C]C1([C])[C];85.0515:C([C])([C][C])=N[O];96.0446:[C]1[C]C([C][C]1)=N[O];96.9949:[C]([C]=N[O])[C]=N[O];97.0391:C([C])([C][C]=N[O])=[N];98.0601:[C]1[C]C([C][C]1)=N[O];99.0523:C([C])([C][C]=N[O])=[N];99.0641:C([C])([C][C]=N[O])=[N];100.0759:[C]([C])[C]C([C])=N[O];108.0408:C([C])([C]C([C])=N[O])=[N];109.0876:[C]1([C][C]=[N])[C]C1([C])[C];110.0473:C([C])([C]C([C])=N[O])=[N];110.0604:[C]1([C][C]=N[O])[C][C]1[C];111.0548:C([C])([C]C([C])=N[O])=[N];112.0263:C([C])([C][C]=N[O])=N[O];113.0716:C([C])([C]C([C])=N[O])=[N];121.1008:[C]([C])[C][C]1[C]([C])C1([C])[C];123.0945:[C]12[C]C([C][C]1C2([C])[C])=[N];124.1118:C([C])([C][C]1[C]C1([C])[C])=[N];125.0325:C([C])([C]([C]=N[O])[C])=N[O];126.0426:C([C])([C]([C]=N[O])[C])=N[O];126.0799:[C]1([C][C]=N[O])[C]C1([C])[C];135.093:C([C])([C][C]1[C]([C])C1([C])[C])=[N];136.0693:C([C])([C]1C([C][C][C]1)=N[O])=[N];137.0704:C([C])([C]1C([C][C][C]1)=N[O])=[N];151.0883:[C]12[C]C([C]([C])[C]1C2([C])[C])=N[O];152.1059:C([C])([C][C]1[C]([C])C1([C])[C])=N[O];153.0659:C([C])([C]1C([C][C][C]1)=N[O])=N[O];153.1105:C([C])([C][C]1[C]([C])C1([C])[C])=N[O];154.0737:C([C])([C]1C([C][C][C]1)=N[O])=N[O];154.1225:C([C])([C][C]1[C]([C])C1([C])[C])=N[O];155.0796:C([C])([C]1C([C][C][C]1)=N[O])=N[O];156.0814:C([C])([C]1C([C][C][C]1)=N[O])=N[O];167.1094:C([C])([C]([C]=N[O])[C]1[C]C1([C])[C])=[N];170.0999:[C]([C]=N[O])([C]=N[O])[C]1[C]C1([C])[C];179.1161:C([C])([C]1C([C][C]2[C]1C2([C])[C])=N[O])=[N];181.1056:[C]12[C]C([C]([C]=N[O])[C]1C2([C])[C])=N[O] 196.121177752 CNP0413862 C10H16N2O2 41.04:[C3H6-H]+;54.0434:[C3H3N]+H+;55.0534:[C4H7]+;56.0491:[C3H3N+2H]+H+;57.0203:[C2H4NO-H]+;57.0692:[C4H7+H]+H+;67.0537:[C5H8-H]+;68.0208:[C3H4NO-2H]+;70.0348:[C3H5NO-H]+;72.0519:[C3H5NO]+H+;81.0208:[C4H5NO-2H]+;84.0826:[C6H10+H]+H+;85.0515:[C4H6NO]+H+;96.0446:[C5H6NO]+;96.9949:[C3H3N2O2-2H]+;97.0391:[C4H4N2O]+H+;98.0601:[C5H6NO+H]+H+;99.0523:[C4H4N2O+2H]+H+;99.0641:[C4H4N2O+2H]+H+;100.0759:[C5H7NO+2H]+H+;108.0408:[C5H6N2O-2H]+;109.0876:[C7H9N+H]+H+;110.0473:[C5H6N2O]+;110.0604:[C6H8NO]+;111.0548:[C5H6N2O]+H+;112.0263:[C4H5N2O2-H]+;113.0716:[C5H6N2O+2H]+H+;121.1008:[C9H14-H]+;123.0945:[C8H10N+2H]+H+;124.1118:[C8H11N+2H]+H+;125.0325:[C5H7N2O2-2H]+;126.0426:[C5H7N2O2-H]+;126.0799:[C7H11NO]+H+;135.093:[C9H13N]+;136.0693:[C7H8N2O]+;137.0704:[C7H8N2O]+H+;151.0883:[C9H12NO]+H+;152.1059:[C9H15NO-H]+;153.0659:[C7H10N2O2-H]+;153.1105:[C9H15NO]+;154.0737:[C7H10N2O2]+;154.1225:[C9H15NO]+H+;155.0796:[C7H10N2O2]+H+;156.0814:[C7H10N2O2+H]+H+;167.1094:[C9H12N2O+2H]+H+;170.0999:[C8H11N2O2+2H]+H+;179.1161:[C10H14N2O]+H+;181.1056:[C9H13N2O2]+ UHFFFAOYSA HZNCCVUDDGMZDN 315.37758285692905 41.04_2.7;54.0434_1.9;55.0534_24.4;56.0491_7.4;57.0203_2.1;57.0692_2.1;67.0537_2.4;68.0208_2.2;70.0348_2.1;72.0519_1.9;81.0208_2.0;84.0826_3.8;85.0515_2.8;96.0446_2.0;96.9949_3.4;97.0391_17.4;98.0601_220.7;99.0523_4.8;99.0641_8.1;100.0759_243.9;108.0408_2.4;109.0876_10.0;110.0473_2.3;110.0604_7.0;111.0548_2.2;112.0263_9.9;113.0716_6.2;121.1008_2.3;123.0945_7.7;124.1118_406.6;125.0325_3.3;126.0426_8.9;126.0799_2.1;135.093_3.9;136.0693_2.3;137.0704_25.6;151.0883_2.0;152.1059_27.9;153.0659_61.6;153.1105_9.6;154.0737_441.4;154.1225_8.2;155.0796_30.2;156.0814_6.6;167.1094_2.8;170.0999_2.0;179.1161_2.2;181.1056_10.3 48 139 20 20_CNP0413862 0.7267631366624158
0.1146782949709376 InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/p+1 360.0;348.0;348.0;908.0;305.0;908.0;808.0;708.0;348.0;708.0;653.0;908.0;448.0;853.0;853.0 2 45.0643:[N+]([C])[C];54.0434:[C][C][N+][C];56.0491:[C][C][N+][C];57.057:[C][C][N+][C];85.0515:[C]([C][N+][C])[C][O];92.0494:[C]([C][O])([C][O])[O];114.0559:[C]([C][N+][C])[C]([C][O])[O];123.0945:[C]([C][N+])([C]([C][O])[O])[O];135.093:[C]([C][N+][C])([C]([C][O])[O])[O];136.0693:[C]([C])([C]([C]([C][O])[O])[O])[O];151.0883:[C]([C][N+])([C]([C]([C][O])[O])[O])[O];153.0659:[C]([C][O])([C]([C]([C][O])[O])[O])[O];153.1105:[C]([C][N+])([C]([C]([C][O])[O])[O])[O];179.1161:[C]([C][N+][C])([C]([C]([C]([C])[O])[O])[O])[O];181.1056:[C]([C][N+])([C]([C]([C]([C][O])[O])[O])[O])[O] 196.11794909609 CNP0106394 C7H18NO5+ 45.0643:[C2H7N]+;54.0434:[C3H6N-2H]+;56.0491:[C3H6N]+;57.057:[C3H6N]+H+;85.0515:[C4H8NO-H]+;92.0494:[C3H7O3]+H+;114.0559:[C5H10NO2-2H]+;123.0945:[C4H10NO3+2H]+H+;135.093:[C5H13NO3]+;136.0693:[C5H9O4+2H]+H+;151.0883:[C5H12NO4]+H+;153.0659:[C5H11O5+H]+H+;153.1105:[C5H12NO4+2H]+H+;179.1161:[C7H16NO4]+H+;181.1056:[C6H15NO5]+ UHFFFAOYSA MBBZMMPHUWSWHV 80.11689330261976 45.0643_2.6;54.0434_1.9;56.0491_7.4;57.057_3.8;85.0515_2.8;92.0494_2.0;114.0559_5.8;123.0945_7.7;135.093_3.9;136.0693_2.3;151.0883_2.0;153.0659_61.6;153.1105_9.6;179.1161_2.2;181.1056_10.3 15 139 20 20_CNP0106394 0.5615766687973237
1.0 InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8) 1325.0;360.0;1226.0 2 65.0393:[c][c]c([C])[c];92.0491:[c]1[c]c([C])[c]n[c]1;95.0592:[c]([c]c([C])[c])[c][O] 109.052763844 CNP0085670 C6H7NO 65.0393:[C5H6-H]+;92.0491:[C6H5N]+H+;95.0592:[C6H7O]+ UHFFFAOYSA SOHMZGMHXUQHGE 261.53048428156734 65.0393_475.7;92.0491_999.0;95.0592_171.3 3 7 18209 18209_CNP0085670 1.0
0.9897116138565052 InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2 1574.0;360.0;1226.0 2 65.0393:[c]([c][c])[c][c];92.0491:[c]1[c][c]n[c]c1[C];95.0592:[c]([c][c])c([c])[C][O] 109.052763844 CNP0208151 C6H7NO 65.0393:[C5H4]+H+;92.0491:[C6H5N]+H+;95.0592:[C6H7O]+ UHFFFAOYSA MVQVNTPHUGQQHK 258.8397576709834 65.0393_475.7;92.0491_999.0;95.0592_171.3 3 7 18209 18209_CNP0208151 0.9942869634437138
0.9897116138565052 InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2 1574.0;360.0;1226.0 2 65.0393:[c][c][c][c][c];92.0491:[c]1[c]c([c][c]n1)[C];95.0592:[c][c]c([c][c])[C][O] 109.052763844 CNP0397488 C6H7NO 65.0393:[C5H4]+H+;92.0491:[C6H5N]+H+;95.0592:[C6H7O]+ UHFFFAOYSA PTMBWNZJOQBTBK 258.8397576709834 65.0393_475.7;92.0491_999.0;95.0592_171.3 3 7 18209 18209_CNP0397488 0.9932567176560337
0.9893128047788252 InChI=1S/C6H7NO/c1-5-2-6(8)4-7-3-5/h2-4,8H,1H3 1585.0;360.0;1226.0 2 65.0393:[c]([C])[c][c][c];92.0491:c1([C])[c][c][c]n[c]1;95.0592:c([C])([c]c([c])[O])[c] 109.052763844 CNP0135310 C6H7NO 65.0393:[C5H4]+H+;92.0491:[C6H5N]+H+;95.0592:[C6H7O]+ UHFFFAOYSA RYJNCIGFPWGVPA 258.73545693976183 65.0393_475.7;92.0491_999.0;95.0592_171.3 3 7 18209 18209_CNP0135310 0.9944693405454431
0.9893128047788252 InChI=1S/C6H7NO/c1-5-2-3-6(8)4-7-5/h2-4,8H,1H3 1585.0;360.0;1226.0 2 65.0393:[c]([c][c][C])[c];92.0491:[c]1[c]c([C])n[c][c]1;95.0592:[c]([c][c][C])c([c])[O] 109.052763844 CNP0164492 C6H7NO 65.0393:[C5H4]+H+;92.0491:[C6H5N]+H+;95.0592:[C6H7O]+ UHFFFAOYSA DHLUJPLHLZJUBW 258.73545693976183 65.0393_475.7;92.0491_999.0;95.0592_171.3 3 7 18209 18209_CNP0164492 0.9950384101923992
0.9893128047788252 InChI=1S/C6H7NO/c1-5-6(8)3-2-4-7-5/h2-4,8H,1H3 1585.0;360.0;1226.0 2 65.0393:[c]([c])[c][c][C];92.0491:[c]1[c][c]nc([C])[c]1;95.0592:[c]([c][c])c([c][C])[O] 109.052763844 CNP0418507 C6H7NO 65.0393:[C5H4]+H+;92.0491:[C6H5N]+H+;95.0592:[C6H7O]+ UHFFFAOYSA AQSRRZGQRFFFGS 258.73545693976183 65.0393_475.7;92.0491_999.0;95.0592_171.3 3 7 18209 18209_CNP0418507 0.9950632577998288
0.8367282856052013 InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 1629.0;360.0 2 65.0393:[c]([c][c][c])[c];92.0491:[c]1[c][c]c([c][c]1)[N] 109.052763844 CNP0115137 C6H7NO 65.0393:[C5H3+H]+H+;92.0491:[C6H5N]+H+ UHFFFAOYSA CDAWCLOXVUBKRW 218.82995374641388 65.0393_475.7;92.0491_999.0 2 7 18209 18209_CNP0115137 0.9087528298978339
0.8367282856052013 InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 1629.0;360.0 2 65.0393:[c][c][c][c][c];92.0491:[c]1[c]c([c][c][c]1)[N] 109.052763844 CNP0149529 C6H7NO 65.0393:[C5H3+H]+H+;92.0491:[C6H5N]+H+ UHFFFAOYSA PLIKAWJENQZMHA 218.82995374641388 65.0393_475.7;92.0491_999.0 2 7 18209 18209_CNP0149529 0.9089088737462545
0.8367282856052013 InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2 1629.0;360.0 2 65.0393:[c]([c][c])[c][c];92.0491:[c]1[c][c][c][c]c1[N] 109.052763844 CNP0172517 C6H7NO 65.0393:[C5H3+H]+H+;92.0491:[C6H5N]+H+ UHFFFAOYSA CWLKGDAVCFYWJK 218.82995374641388 65.0393_475.7;92.0491_999.0 2 7 18209 18209_CNP0172517 0.908834086799856
0.8091264950240503 InChI=1S/C6H7NO/c1-5-4-6(8)2-3-7-5/h2-4H,1H3,(H,7,8) 1660.0;843.0;610.0 2 65.0393:[c]([C])[c][c][c];92.0491:[c]1[c][c][c]c([C])n1;95.0592:[c][c]c([c][c][C])=O 109.052763844 CNP0308761 C6H7NO 65.0393:[C5H5]+;92.0491:[C6H7N-H]+;95.0592:[C6H6O]+H+ UHFFFAOYSA KZDSIZCJICMHJW 211.61124408868707 65.0393_475.7;92.0491_999.0;95.0592_171.3 3 7 18209 18209_CNP0308761 0.8937784010661697
0.7534943683427577 InChI=1S/C6H7NO/c1-5-2-3-6(4-8)7-5/h2-4,7H,1H3 1574.0;843.0;1226.0 2 65.0393:[c]([c][c][C])[c];92.0491:[c]1[c]c([C])nc1[C];95.0592:[c]([c][c][C])[c][C]=O 109.052763844 CNP0263778 C6H7NO 65.0393:[C5H5]+;92.0491:[C6H7N-H]+;95.0592:[C6H6O]+H+ UHFFFAOYSA LFWLUDLUCDRDAF 197.0617470561151 65.0393_475.7;92.0491_999.0;95.0592_171.3 3 7 18209 18209_CNP0263778 0.8621323962122734
0.7413302935127043 InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3 1968.0;843.0;1226.0 2 65.0393:[c]([c])[c][C][C];92.0491:[c]1[c][c]nc1[C][C];95.0592:[c]([c][c])[c]C([C])=O 109.052763844 CNP0200282 C6H7NO 65.0393:[C5H5]+;92.0491:[C6H7N-H]+;95.0592:[C6H6O]+H+ UHFFFAOYSA IGJQUJNPMOYEJY 193.880470674974 65.0393_475.7;92.0491_999.0;95.0592_171.3 3 7 18209 18209_CNP0200282 0.8592237074281317
0.5902749774998434 InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3 1969.0;843.0 2 65.0393:[c]([c][c])[c][C];92.0491:[c]1[c][c]n([C])c1[C] 109.052763844 CNP0330162 C6H7NO 65.0393:[C5H4]+H+;92.0491:[C6H7N-H]+ UHFFFAOYSA OUKQTRFCDKSEPL 154.3749007248253 65.0393_475.7;92.0491_999.0 2 7 18209 18209_CNP0330162 0.771122792111927
0.4804250751323999 InChI=1S/C6H7NO/c1-6(8)7-4-2-3-5-7/h2-5H,1H3 843.0 2 92.0491:[c]1[c][c]n([c]1)[C][C] 109.052763844 CNP0238192 C6H7NO 92.0491:[C6H7N-H]+ UHFFFAOYSA OMYOJDLCFAUIHN 125.64580256038492 92.0491_999.0 1 7 18209 18209_CNP0238192 0.7097924237910775
0.2691895262362366 InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3 1686.0;1226.0 2 65.0393:[c]([c][c][c])[c];95.0592:[c]([c][c][c]O[C])[c] 109.052763844 CNP0086328 C6H7NO 65.0393:[C5H3+H]+H+;95.0592:[C6H7O]+ UHFFFAOYSA IWTFOFMTUOBLHG 70.40126716008865 65.0393_475.7;95.0592_171.3 2 7 18209 18209_CNP0086328 0.5945570993195686
0.2691895262362366 InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3 1686.0;1226.0 2 65.0393:[c]([c][c])[c][c];95.0592:[c]([c][c])c([c])O[C] 109.052763844 CNP0181639 C6H7NO 65.0393:[C5H3+H]+H+;95.0592:[C6H7O]+ UHFFFAOYSA UMJSCPRVCHMLSP 70.40126716008865 65.0393_475.7;95.0592_171.3 2 7 18209 18209_CNP0181639 0.5942959689189591
0.1373529196559028 InChI=1S/C6H7NO/c7-8-6-4-2-1-3-5-6/h1-5H,7H2 1224.0 2 65.0393:[c]([c][c][c])[c] 109.052763844 CNP0086444 C6H7NO 65.0393:[C5H5]+ UHFFFAOYSA UOKZUTXLHRTLFH 35.92197559509547 65.0393_475.7 1 7 18209 18209_CNP0086444 0.5215335934044939
1.0 InChI=1S/C6H7NO2/c1-5-2-3-6(9-5)4-7-8/h2-4,8H,1H3 222.0;322.0 2 108.0443:[c]1[c]c([C])oc1[C]=[N];109.0476:[c]1[c]c([C])oc1[C]=[N] 125.047678464 CNP0143047 C6H7NO2 108.0443:[C6H5NO]+H+;109.0476:[C6H5NO+H]+H+ UHFFFAOYSA VJBRLHBYLMMWER 282.77512275173143 108.0443_999.0;109.0476_53.3 2 4 49 49_CNP0143047 1.0
0.9275424295783896 InChI=1S/C6H7NO2/c1-4-2-5(6(8)9)7-3-4/h2-3,7H,1H3,(H,8,9) 348.0;1574.0;360.0;460.0 2 80.0491:c1([C])[c][c]n[c]1;95.0153:[c]([c][c]C([O])=O)[c];108.0443:c1([C])[c]c([C]=O)n[c]1;109.0476:c1([C])[c]c([C]=O)n[c]1 125.047678464 CNP0109431 C6H7NO2 80.0491:[C5H5N]+H+;95.0153:[C5H3O2]+;108.0443:[C6H5NO]+H+;109.0476:[C6H5NO+H]+H+ UHFFFAOYSA YXYAHRAFINYJPL 262.2859243814684 80.0491_79.9;95.0153_28.0;108.0443_999.0;109.0476_53.3 4 4 49 49_CNP0109431 0.9847491818800425
0.9275424295783896 InChI=1S/C6H7NO2/c1-4-2-3-7-5(4)6(8)9/h2-3,7H,1H3,(H,8,9) 348.0;1574.0;360.0;460.0 2 80.0491:[c]1[c]c([C])[c]n1;95.0153:[c][c][c][c]C(=O)[O];108.0443:[c]1[c]c([C])c([C]=O)n1;109.0476:[c]1[c]c([C])c([C]=O)n1 125.047678464 CNP0198389 C6H7NO2 80.0491:[C5H5N]+H+;95.0153:[C5H3O2]+;108.0443:[C6H5NO]+H+;109.0476:[C6H5NO+H]+H+ UHFFFAOYSA YIVHOQIKHMTVRG 262.2859243814684 80.0491_79.9;95.0153_28.0;108.0443_999.0;109.0476_53.3 4 4 49 49_CNP0198389 0.9865597556716516
0.8991725914838845 InChI=1S/C6H7NO2/c1-4-6(9)5(8)2-3-7-4/h2-3,9H,1H3,(H,7,8) 1056.0;958.0;360.0;460.0 2 80.0491:[c]([c])nc([C])[c];95.0153:[c][c]c(c([c])[O])=O;108.0443:[c]1[c]c([c]c([C])n1)=O;109.0476:[c]1[c]c([c]c([C])n1)=O 125.047678464 CNP0416033 C6H7NO2 80.0491:[C5H5N]+H+;95.0153:[C5H3O2]+;108.0443:[C6H5NO]+H+;109.0476:[C6H5NO+H]+H+ UHFFFAOYSA UVOPIJQQMRLUAD 254.2636399318479 80.0491_79.9;95.0153_28.0;108.0443_999.0;109.0476_53.3 4 4 49 49_CNP0416033 0.9611913978560784
0.8944056848533167 InChI=1S/C6H7NO2/c8-6(9)5-2-1-3-7-4-5/h1-2,4-5H,3H2,(H,8,9) 348.0;360.0;460.0 2 80.0491:[C]1=[C][C]N=[C][C]1;108.0443:[C]1=[C][C]N=[C][C]1[C]=O;109.0476:[C]1=[C][C]N=[C][C]1[C]=O 125.047678464 CNP0025301 C6H7NO2 80.0491:[C5H5N]+H+;108.0443:[C6H5NO]+H+;109.0476:[C6H5NO+H]+H+ UHFFFAOYSA PPOLBRYFPXVWHY 252.91567732424303 80.0491_79.9;108.0443_999.0;109.0476_53.3 3 4 49 49_CNP0025301 0.9458623417928113
0.880255132722215 InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2 1684.0;1529.0;360.0;460.0 2 80.0491:[c]([c])[c]c([c])[N];95.0153:[c]([c][c]c([c])[O])[O];108.0443:[c]1[c][c][c]c(c1[O])[N];109.0476:[c]1[c][c][c]c(c1[O])[N] 125.047678464 CNP0176630 C6H7NO2 80.0491:[C5H4N+H]+H+;95.0153:[C5H3O2]+;108.0443:[C6H5NO]+H+;109.0476:[C6H5NO+H]+H+ UHFFFAOYSA SBXKRBZKPQBLOD 248.914253208366 80.0491_79.9;95.0153_28.0;108.0443_999.0;109.0476_53.3 4 4 49 49_CNP0176630 0.9668034492982596
0.8788547316168456 InChI=1S/C6H7NO2/c1-4-3-7-6(9)2-5(4)8/h2-3H,1H3,(H2,7,8,9) 1684.0;1674.0;360.0;460.0 2 80.0491:[c]([C])[c]n[c][c];95.0153:[c]([c])c([c][c][O])[O];108.0443:c1([C])[c]nc([c][c]1)[O];109.0476:c1([C])[c]nc([c][c]1)[O] 125.047678464 CNP0017901 C6H7NO2 80.0491:[C5H4N+H]+H+;95.0153:[C5H4O2-H]+;108.0443:[C6H5NO]+H+;109.0476:[C6H5NO+H]+H+ UHFFFAOYSA DOTGZUGIZALMLZ 248.51825461389348 80.0491_79.9;95.0153_28.0;108.0443_999.0;109.0476_53.3 4 4 49 49_CNP0017901 0.9528057229741158
0.8788426032404162 InChI=1S/C6H7NO2/c1-4-2-5(8)7-6(9)3-4/h2-3H,1H3,(H2,7,8,9) 1685.0;1674.0;360.0;460.0 2 80.0491:c([C])([c])[c][c][n];95.0153:[c]([c][c][O])[c][c][O];108.0443:c1([C])[c][c]nc([c]1)[O];109.0476:c1([C])[c][c]nc([c]1)[O] 125.047678464 CNP0028519 C6H7NO2 80.0491:[C5H4N+H]+H+;95.0153:[C5H4O2-H]+;108.0443:[C6H5NO]+H+;109.0476:[C6H5NO+H]+H+ UHFFFAOYSA JJHVYGVVMBYCMQ 248.5148250107599 80.0491_79.9;95.0153_28.0;108.0443_999.0;109.0476_53.3 4 4 49 49_CNP0028519 0.9483059692198512
0.8645839816135253 InChI=1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2 808.0;360.0;460.0 2 80.0491:[c]1[c][c]nc1[C];108.0443:[c]1[c]c([C]=O)nc1[C];109.0476:[c]1[c]c([C]=O)nc1[C] 125.047678464 CNP0146563 C6H7NO2 80.0491:[C5H4N+H]+H+;108.0443:[C6H5NO]+H+;109.0476:[C6H5NO+H]+H+ UHFFFAOYSA SRPREECLSOIPNK 244.48284152994532 80.0491_79.9;108.0443_999.0;109.0476_53.3 3 4 49 49_CNP0146563 0.9559038061984722
0.846663543863793 InChI=1S/C6H7NO2/c8-4-5-1-2-6(9)3-7-5/h1-3,8-9H,4H2 1684.0;360.0;460.0 2 80.0491:[c][c]c([C])n[c];108.0443:[c]1[c]c([C])n[c]c1[O];109.0476:[c]1[c]c([C])n[c]c1[O] 125.047678464 CNP0288074 C6H7NO2 80.0491:[C5H4N+H]+H+;108.0443:[C6H5NO]+H+;109.0476:[C6H5NO+H]+H+ UHFFFAOYSA NESFDGDRYVANBC 239.4153875455 80.0491_79.9;108.0443_999.0;109.0476_53.3 3 4 49 49_CNP0288074 0.949155891482354
0.8451594620488517 InChI=1S/C6H7NO2/c8-5-7-4-6-2-1-3-9-6/h1-3,5H,4H2,(H,7,8) 1815.0;360.0;460.0 2 80.0491:[c]([c])[c][C]N=[C];108.0443:[c]1[c][c]oc1[C]N=[C];109.0476:[c]1[c][c]oc1[C]N=[C] 125.047678464 CNP0029329 C6H7NO2 80.0491:[C5H4N+H]+H+;108.0443:[C6H5NO]+H+;109.0476:[C6H5NO+H]+H+ UHFFFAOYSA RAZUCHVCRRKTKX 238.99007062565136 80.0491_79.9;108.0443_999.0;109.0476_53.3 3 4 49 49_CNP0029329 0.9202645930543675
0.835272161526684 InChI=1S/C6H7NO2/c1-9-6-5(8)3-2-4-7-6/h2-4,8H,1H3 1686.0;360.0;460.0 2 95.0153:[c]([c][c])c([c][O])[O];108.0443:[c]1[c][c]nc([c]1)O[C];109.0476:[c]1[c][c]nc([c]1)O[C] 125.047678464 CNP0055948 C6H7NO2 95.0153:[C5H4O2-H]+;108.0443:[C6H5NO]+H+;109.0476:[C6H5NO+H]+H+ UHFFFAOYSA RDBZAWZPZSBYDA 236.1941880068121 95.0153_28.0;108.0443_999.0;109.0476_53.3 3 4 49 49_CNP0055948 0.9249950394066057
0.646807985428506 InChI=1S/C6H7NO2/c1-4-3-5(8)7(2)6(4)9/h3H,1-2H3 1496.0;710.0;843.0;743.0 2 80.0491:C([C])(=[C])[C][N][C];95.0153:C([C])(=[C][C]=O)[C]=O;108.0443:C1([C])=[C][C]N([C])C1=O;109.0476:C1([C])=[C][C]N([C])C1=O 125.047678464 CNP0017910 C6H7NO2 80.0491:[C5H7N-H]+;95.0153:[C5H4O2-H]+;108.0443:[C6H7NO-H]+;109.0476:[C6H7NO]+ UHFFFAOYSA HZSAZNPWHKCGKO 182.90120747634592 80.0491_79.9;95.0153_28.0;108.0443_999.0;109.0476_53.3 4 4 49 49_CNP0017910 0.8123936979023569
0.6433195014920416 InChI=1S/C6H7NO2/c1-9-6-4-7-3-2-5(6)8/h2-4H,1H3,(H,7,8) 1303.0;970.0;843.0;743.0 2 80.0491:[c]1[c][c][c][c]n1;95.0153:[c][c]c(c([c])[O])=O;108.0443:[c]1[c][c]c([c]n1)O[C];109.0476:[c]1[c][c]c([c]n1)O[C] 125.047678464 CNP0190346 C6H7NO2 80.0491:[C5H3N+2H]+H+;95.0153:[C5H3O2]+;108.0443:[C6H7NO-H]+;109.0476:[C6H7NO]+ UHFFFAOYSA XKECCYGTTKNLOC 181.91475100299476 80.0491_79.9;95.0153_28.0;108.0443_999.0;109.0476_53.3 4 4 49 49_CNP0190346 0.8207428387426661
0.6347356785931388 InChI=1S/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3 1303.0;1586.0;843.0;743.0 2 80.0491:[c]1[c][c]nc1[C];95.0153:[c]([c][c])[c]C(=O)[O];108.0443:[c]1[c][c]nc1[C]O[C];109.0476:[c]1[c][c]nc1[C]O[C] 125.047678464 CNP0239045 C6H7NO2 80.0491:[C5H3N+2H]+H+;95.0153:[C5H3O2]+;108.0443:[C6H7NO-H]+;109.0476:[C6H7NO]+ UHFFFAOYSA VONGYFFEWFJHNP 179.48745942907837 80.0491_79.9;95.0153_28.0;108.0443_999.0;109.0476_53.3 4 4 49 49_CNP0239045 0.8478254710846925
1.0 InChI=1S/C11H15NO2/c1-9(13)12-8-7-10-3-5-11(14-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,12,13) 1324.0;1224.0;1572.0;808.0;908.0;808.0;1529.0;808.0;1584.0;908.0;1324.0;665.0;665.0;808.0;448.0;865.0;348.0;1672.0;348.0;348.0;405.0;1224.0 2 57.0331:[c]([c])O[C];65.0388:[c][c][c][c][c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;91.0541:[c]1[c]c([c][c][c]1)[C];93.0699:[c][c]c([c][c])[C][C];94.0408:[c]1[c][c][c][c]c1[O];94.0733:[C]([C][c][c])N=[C][C];95.0492:[c]1[c][c][c][c]c1[O];100.0763:[C]([C][c])N=C([C])[O];103.0541:[c]1[c]c([c][c][c]1)[C][C];104.0571:[c]1[c]c([c][c][c]1)[C][C];105.0445:[c]1[c]c([c][c]c1[O])[C];106.0477:[c]1[c][c][c][c]c1O[C];106.0742:[c]1[c]c([c][c][c]1)[C][C];107.0501:[c]1[c][c][c][c]c1O[C];121.0418:[c][c]c([c])[C][C]N=[C][O];121.0647:[c]1[c]c([c][c]c1O[C])[C];122.0681:[c]1[c]c([c][c]c1O[C])[C];134.069:[c]1[c]c([c][c]c1O[C])[C][C];138.091:[c][c]c([c])[C][C]N=C([C])[O];139.0944:[c][c]c([c])[C][C]N=C([C])[O] 193.11027872 CNP0041220 C11H15NO2 57.0331:[C3H4O]+H+;65.0388:[C5H4]+H+;77.0377:[C6H3+H]+H+;78.0446:[C6H3+2H]+H+;91.0541:[C7H5+H]+H+;93.0699:[C7H8]+H+;94.0408:[C6H4O+H]+H+;94.0733:[C6H7N]+H+;95.0492:[C6H4O+2H]+H+;100.0763:[C5H8NO+H]+H+;103.0541:[C8H7]+;104.0571:[C8H7]+H+;105.0445:[C7H6O-H]+;106.0477:[C7H7O-H]+;106.0742:[C8H7+2H]+H+;107.0501:[C7H7O]+;121.0418:[C7H8NO-H]+;121.0647:[C8H9O]+;122.0681:[C8H9O]+H+;134.069:[C9H11O-H]+;138.091:[C8H11NO]+H+;139.0944:[C8H11NO+H]+H+ UHFFFAOYSA VIFWHZYHQSVJGD 255.5048806831605 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0408_9.6;94.0733_8.1;95.0492_65.4;100.0763_5.3;103.0541_90.0;104.0571_21.0;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;138.091_28.4;139.0944_5.9 22 33 49713 49713_CNP0041220 1.0
0.9417673809416892 InChI=1S/C11H15NO2/c1-9(13)12-8-11(14)7-10-5-3-2-4-6-10/h2-6,11,14H,7-8H2,1H3,(H,12,13) 1784.0;753.0;1224.0;348.0;348.0;348.0;448.0;1672.0;1572.0;808.0;348.0;808.0;1772.0;1672.0;1772.0;1784.0;348.0;348.0;405.0;1684.0 2 57.0331:[C]([C])([C])[O];65.0388:[c]([c][c][c])[c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;91.0541:[c]1[c][c][c]c([c]1)[C];93.0699:[c]1[c][c][c]c([c]1)[C];94.0408:[c]([c])c([c])[C][C][O];95.0492:[c]([c])c([c])[C][C][O];100.0763:[C]([C])=N[C][C]([C])[O];103.0541:C([C])(=N[C][C][O])[O];104.0571:[c]1[c][c][c]c([c]1)[C][C];106.0477:[c]([c])c([c][c])[C][C][O];107.0501:[c]([c])c([c][c])[C][C][O];111.0215:[c][C][C]([C]N=[C][O])[O];121.0418:[C]([C])=N[C][C]([C][c][c])[O];121.0647:[c]1[c][c][c]c([c]1)[C][C][O];122.0681:[c]1[c][c][c]c([c]1)[C][C][O];134.069:[c]1[c][c][c]c([c]1)[C][C]([C])[O];138.091:[c]([c])[c][C][C]([C]N=[C][C])[O];139.0944:[c]([c])[c][C][C]([C]N=[C][C])[O] 193.11027872 CNP0429280 C11H15NO2 57.0331:[C3H6O-H]+;65.0388:[C5H5]+;77.0377:[C6H5]+;78.0446:[C6H5]+H+;91.0541:[C7H7]+;93.0699:[C7H7+H]+H+;94.0408:[C6H7O-H]+;95.0492:[C6H7O]+;100.0763:[C5H8NO+H]+H+;103.0541:[C4H8NO2]+H+;104.0571:[C8H6+H]+H+;106.0477:[C7H8O-2H]+;107.0501:[C7H8O-H]+;111.0215:[C5H7NO2-2H]+;121.0418:[C7H9NO-2H]+;121.0647:[C8H9O]+;122.0681:[C8H9O]+H+;134.069:[C9H11O-H]+;138.091:[C8H10NO+H]+H+;139.0944:[C8H10NO+2H]+H+ UHFFFAOYSA GTYZRIDUNYQIFH 240.6261622987989 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0408_9.6;95.0492_65.4;100.0763_5.3;103.0541_90.0;104.0571_21.0;106.0477_11.8;107.0501_16.0;111.0215_4.2;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;138.091_28.4;139.0944_5.9 20 33 49713 49713_CNP0429280 0.6960896733850476
0.8342066024259319 InChI=1S/C9H12N4O/c1-14-8-4-2-7(3-5-8)6-12-13-9(10)11/h2-6H,1H3,(H4,10,11,13)/p+1 1324.0;918.0;1572.0;808.0;908.0;1173.0;808.0;1587.0;908.0;1324.0;623.0;973.0;448.0;348.0;623.0;613.0;713.0;163.0;665.0;1224.0 2 57.0331:[N+]=[C][N][N];65.0388:[c][c][c][c][c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;91.0541:[c]1[c]c([c][c][c]1)[C];94.0408:[c]1[c][c][c][c]c1[O];94.0733:[c][c]c([c][c])[C]=[N];95.0492:[c]1[c][c][c][c]c1[O];100.0763:[c][C]=N[N]C(=[N+])[N];104.0571:[c]1[c]c([c][c][c]1)[C]=[N];105.0445:[c]1[c]c([c][c]c1[O])[C];106.0477:[c]1[c][c][c][c]c1O[C];107.0501:[c]1[c][c][c][c]c1O[C];121.0418:[c]1[c]c([c][c]c1[O])[C]=[N];121.0647:[c]1[c]c([c][c]c1O[C])[C];122.0681:[c]1[c]c([c][c]c1O[C])[C];134.069:[c]1[c]c([c][c]c1O[C])[C]=[N];135.0443:[c]1[c]c([c][c]c1[O])[C]=N[N];138.091:[c][c]c([c])[C]=N[N]C(=[N+])[N];139.0944:[c][c]c([c])[C]=N[N]C(=[N+])[N] 193.10838745609 CNP0068652 C9H13N4O+ 57.0331:[CH3N3]+;65.0388:[C5H4]+H+;77.0377:[C6H3+H]+H+;78.0446:[C6H3+2H]+H+;91.0541:[C7H4+2H]+H+;94.0408:[C6H4O+H]+H+;94.0733:[C6H5N+2H]+H+;95.0492:[C6H4O+2H]+H+;100.0763:[C3H6N4+H]+H+;104.0571:[C7H4N+H]+H+;105.0445:[C7H5O]+;106.0477:[C7H7O-H]+;107.0501:[C7H7O]+;121.0418:[C7H5NO+H]+H+;121.0647:[C8H8O]+H+;122.0681:[C8H8O+H]+H+;134.069:[C8H8NO]+;135.0443:[C7H6N2O]+H+;138.091:[C6H9N4]+H+;139.0944:[C6H9N4+H]+H+ UHFFFAOYSA KBAGVDXUQHVTTE 213.14385841794245 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;94.0408_9.6;94.0733_8.1;95.0492_65.4;100.0763_5.3;104.0571_21.0;105.0445_135.7;106.0477_11.8;107.0501_16.0;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 20 33 49713 49713_CNP0068652 0.6610778021589562
0.8337784111806671 InChI=1S/C11H15NO2/c1-2-4-10(5-3-1)14-11-8-12-6-7-13-9-11/h1-5,11-12H,6-9H2 1944.0;753.0;1224.0;360.0;360.0;1225.0;360.0;460.0;360.0;1013.0;796.0;696.0;696.0;2089.0;1977.0;653.0;753.0;665.0;808.0;1932.0 2 57.0331:[C]([C])O[C];65.0388:[c]([c][c][c])[c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;91.0541:[C]([C][N])([C][O])[O];94.0408:[c]1[c][c][c]c([c]1)[O];95.0492:[c]1[c][c][c]c([c]1)[O];100.0763:[C]1[C][N][C][C][C]O1;103.0541:[C]([C][N])([C]O[C])[O];105.0445:[c]1[c][c][c]c([c]1)O[C];106.0477:[c]1[c][c][c]c([c]1)O[C];107.0501:[c]1[c][c][c]c([c]1)O[C];111.0215:[c]([c])O[C]([C][N])[C][O];121.0418:[c]([c])c([c][c])O[C][C][N];121.0647:[c]1[c][c][c]c([c]1)O[C][C];122.0681:[c]1[c][c][c]c([c]1)O[C][C];134.069:[c]1[c][c][c]c([c]1)O[C]([C])[C];135.0443:[c]1[c][c][c]c([c]1)O[C][C][O];138.091:[c]([c])c([c])O[C]([C][N][C])[C];139.0944:[c]([c])[c]O[C]([C][N][C][C])[C] 193.11027872 CNP0136389 C11H15NO2 57.0331:[C3H6O-H]+;65.0388:[C5H5]+;77.0377:[C6H5]+;78.0446:[C6H5]+H+;91.0541:[C3H6NO2+2H]+H+;94.0408:[C6H5O]+H+;95.0492:[C6H5O+H]+H+;100.0763:[C5H10NO]+;103.0541:[C4H8NO2]+H+;105.0445:[C7H6O-H]+;106.0477:[C7H6O]+;107.0501:[C7H6O]+H+;111.0215:[C5H7NO2-2H]+;121.0418:[C7H8NO-H]+;121.0647:[C8H8O]+H+;122.0681:[C8H8O+H]+H+;134.069:[C9H10O]+;135.0443:[C8H8O2-H]+;138.091:[C8H11NO]+H+;139.0944:[C8H12NO]+H+ UHFFFAOYSA KGGMPRCFALDFFZ 213.03445346491148 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;94.0408_9.6;95.0492_65.4;100.0763_5.3;103.0541_90.0;105.0445_135.7;106.0477_11.8;107.0501_16.0;111.0215_4.2;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 20 33 49713 49713_CNP0136389 0.6270700495944057
0.7553186323967789 InChI=1S/C11H15NO2/c1-9(13)12-11(8-14-2)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,12,13) 1784.0;753.0;1224.0;348.0;348.0;653.0;853.0;1729.0;1629.0;808.0;665.0;665.0;865.0;1729.0;1772.0;1672.0;665.0;765.0;405.0;1684.0 2 57.0331:[C][C]O[C];65.0388:[c]([c][c][c])[c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;91.0541:[c]1[c][c][c]c([c]1)[C];93.0699:[c]1[c][c][c]c([c]1)[C];94.0408:[c]([c])[c][C][C]O[C];95.0492:[c]([c])[c][C][C]O[C];100.0763:[C]([C])=N[C][C]O[C];103.0541:[c]1[c][c][c]c([c]1)[C][C];104.0571:[c]1[c][c][c]c([c]1)[C][C];106.0742:[c]1[c][c][c]c([c]1)[C][C];107.0501:[c]([c])c([c])[C][C]O[C];111.0215:[C]([C]O[C])([c])N=[C][O];121.0418:[c]([c])c([c])[C]N=C([C])[O];121.0647:[c]1[c][c][c]c([c]1)[C][C][O];122.0681:[c]1[c][c][c]c([c]1)[C][C][O];134.069:[c]1[c][c][c]c([c]1)[C][C]O[C];138.091:[c]([c])[c][C]([C]O[C])N=[C][C];139.0944:[c]([c])[c][C]([C]O[C])N=[C][C] 193.11027872 CNP0153472 C11H15NO2 57.0331:[C3H6O-H]+;65.0388:[C5H5]+;77.0377:[C6H5]+;78.0446:[C6H5]+H+;91.0541:[C7H6]+H+;93.0699:[C7H6+2H]+H+;94.0408:[C6H8O-2H]+;95.0492:[C6H8O-H]+;100.0763:[C5H8NO+H]+H+;103.0541:[C8H7]+;104.0571:[C8H7]+H+;106.0742:[C8H7+2H]+H+;107.0501:[C7H9O-2H]+;111.0215:[C5H7NO2-2H]+;121.0418:[C7H8NO-H]+;121.0647:[C8H8O]+H+;122.0681:[C8H8O+H]+H+;134.069:[C9H11O-H]+;138.091:[C8H10NO+H]+H+;139.0944:[C8H10NO+2H]+H+ UHFFFAOYSA JVVAFNDGYVRMFE 192.98759704830692 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0408_9.6;95.0492_65.4;100.0763_5.3;103.0541_90.0;104.0571_21.0;106.0742_9.5;107.0501_16.0;111.0215_4.2;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;138.091_28.4;139.0944_5.9 20 33 49713 49713_CNP0153472 0.6259857794779592
0.7459732542922006 InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13) 1784.0;1784.0;1572.0;708.0;808.0;1672.0;1324.0;808.0;1224.0;908.0;1529.0;808.0;708.0;808.0;1784.0;1324.0;1584.0;708.0;808.0;460.0;2037.0;1684.0 2 57.0331:[c]([c])[c][O];65.0388:[c]([c][c][c])[c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;91.0541:[c]([c][c][c][C][C])[c];93.0699:[c][c][c][c][C]([C])[C];94.0408:[c]1[c][c][c]c([c]1)[O];94.0733:[c][c][c][c][C]([C])[C];95.0492:[c]1[c][c][c]c([c]1)[O];97.0066:[c]([c])[c]OC(=[N])[O];103.0541:[c]1[c][c]c([C][C])[c][c]1;104.0571:[c]1[c][c]c([C][C])[c][c]1;106.0742:[c]1[c][c]c([C][C])[c][c]1;107.0501:[c]([c])c([c][C]([C])[C])[O];111.0215:[c]([c])[c]OC(=N[C])[O];121.0418:[c]([c][c])[c][c]O[C]=N[C];121.0647:[c]1[c][c]c([C][C])c([c]1)[O];122.0681:[c]1[c][c]c([C][C])c([c]1)[O];134.069:[c]1[c][c]c([C]([C])[C])c([c]1)[O];135.0443:[c]([c])c([c][C]([C])[C])O[C][O];138.091:[C]([C])([C])c([c])[c]O[C]=N[C];139.0944:[C]([C])([C])c([c])[c]O[C]=N[C] 193.11027872 CNP0211696 C11H15NO2 57.0331:[C3H2O+2H]+H+;65.0388:[C5H4]+H+;77.0377:[C6H4]+H+;78.0446:[C6H4+H]+H+;91.0541:[C7H8-H]+;93.0699:[C7H10-H]+;94.0408:[C6H4O+H]+H+;94.0733:[C7H10]+;95.0492:[C6H4O+2H]+H+;97.0066:[C4H3NO2]+;103.0541:[C8H8-H]+;104.0571:[C8H8]+;106.0742:[C8H8+H]+H+;107.0501:[C7H9O-2H]+;111.0215:[C5H6NO2-H]+;121.0418:[C7H6NO]+H+;121.0647:[C8H8O]+H+;122.0681:[C8H8O+H]+H+;134.069:[C9H11O-H]+;135.0443:[C8H9O2-2H]+;138.091:[C8H10NO+H]+H+;139.0944:[C8H10NO+2H]+H+ UHFFFAOYSA QBSJMKIUCUGGNG 190.59980733075767 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0408_9.6;94.0733_8.1;95.0492_65.4;97.0066_4.9;103.0541_90.0;104.0571_21.0;106.0742_9.5;107.0501_16.0;111.0215_4.2;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 22 33 49713 49713_CNP0211696 0.6827165760403155
0.6726151681668266 InChI=1S/C11H15NO2/c1-9(14)12-11(8-13)7-10-5-3-2-4-6-10/h2-6,11,13H,7-8H2,1H3,(H,12,14) 1784.0;753.0;1224.0;348.0;348.0;348.0;448.0;1729.0;1629.0;808.0;348.0;653.0;753.0;1729.0;1772.0;1672.0;1629.0;1529.0;405.0;1684.0 2 57.0331:[C]([C])[C][O];65.0388:[c]([c][c][c])[c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;91.0541:[c]1[c][c][c]c([c]1)[C];93.0699:[c]1[c][c][c]c([c]1)[C];94.0408:[c]([c])[c][C][C][C][O];95.0492:[c]([c])[c][C][C][C][O];100.0763:C([C])(=N[C]([C])[C])[O];103.0541:C([C])(=N[C][C][O])[O];104.0571:[c]1[c][c][c]c([c]1)[C][C];106.0742:[c]1[c][c][c]c([c]1)[C][C];107.0501:[c]([c])c([c])[C][C][C][O];111.0215:[c][C][C]([C][O])N=[C][O];121.0418:[c]([c])[c][C][C]N=C([C])[O];121.0647:[c]([c])c([c][c])[C][C][C][O];122.0681:[c]([c])c([c][c])[C][C][C][O];134.069:[c]1[c][c][c]c([c]1)[C][C][C][O];138.091:[c]([c])[c][C][C]([C])N=C([C])[O];139.0944:[c]([c])[c][C][C]([C])N=C([C])[O] 193.11027872 CNP0129737 C11H15NO2 57.0331:[C3H6O-H]+;65.0388:[C5H5]+;77.0377:[C6H5]+;78.0446:[C6H5]+H+;91.0541:[C7H7]+;93.0699:[C7H7+H]+H+;94.0408:[C6H8O-2H]+;95.0492:[C6H8O-H]+;100.0763:[C5H8NO+H]+H+;103.0541:[C4H8NO2]+H+;104.0571:[C8H8]+;106.0742:[C8H8+H]+H+;107.0501:[C7H9O-2H]+;111.0215:[C5H7NO2-2H]+;121.0418:[C7H8NO-H]+;121.0647:[C8H10O-H]+;122.0681:[C8H10O]+;134.069:[C9H11O-H]+;138.091:[C8H10NO+H]+H+;139.0944:[C8H10NO+2H]+H+ UHFFFAOYSA OKDZNDUPIRUYLF 171.856458288149 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0408_9.6;95.0492_65.4;100.0763_5.3;103.0541_90.0;104.0571_21.0;106.0742_9.5;107.0501_16.0;111.0215_4.2;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;138.091_28.4;139.0944_5.9 20 33 49713 49713_CNP0129737 0.6463964167958107
0.6698168759724445 InChI=1S/C11H15NO2/c1-8-4-6-9(7-5-8)11(2,3)10(13)14-12/h4-7H,12H2,1-3H3 2067.0;1324.0;696.0;796.0;348.0;448.0;1684.0;1572.0;1584.0;1772.0;2067.0;348.0;1772.0;1784.0;1572.0;1684.0;1672.0;1584.0;1584.0;1584.0;1546.0;1967.0 2 65.0388:[c][c]c([C])[c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;91.0541:[c]1[c]c([C])[c][c][c]1;93.0699:[c]1[c]c([C])[c][c][c]1;94.0408:[c]([c])C([C])([C])[C]=O;94.0733:[c]([c])c([c])[C]([C])[C];95.0492:[c]([c])C([C])([C])[C]=O;97.0066:[C]([C])([c])C(=O)O[N];100.0763:C([C])([C])([c])[C]O[N];103.0541:[C]([C])([C])C(=O)O[N];104.0571:[c]([c])c([c][c])[C]([C])[C];106.0477:c([c])([c])C([C])([C])[C]=O;106.0742:[c]([c])c([c][c])[C]([C])[C];107.0501:c([c])([c])C([C])([C])[C]=O;111.0215:[c]([c])[C]([C])C(=O)O[N];121.0647:[c]([c])c([c])C([C])([C])[C]=O;122.0681:[c]([c])c([c])C([C])([C])[C]=O;134.069:[c]([c])c([c][c])C([C])([C])[C]=O;135.0443:[c]([c])c([c])C([C])([C])C(=O)[O];138.091:[c]([c])c([c])C([C])([C])[C]O[N];139.0944:[c]([c])c([c])C([C])([C])[C]O[N] 193.11027872 CNP0038395 C11H15NO2 65.0388:[C5H6-H]+;77.0377:[C6H4]+H+;78.0446:[C6H4+H]+H+;91.0541:[C7H7]+;93.0699:[C7H7+H]+H+;94.0408:[C6H7O-H]+;94.0733:[C7H9]+H+;95.0492:[C6H7O]+;97.0066:[C4H5NO2-2H]+;100.0763:[C5H8NO+H]+H+;103.0541:[C4H8NO2]+H+;104.0571:[C8H10-2H]+;106.0477:[C7H8O-2H]+;106.0742:[C8H10]+;107.0501:[C7H8O-H]+;111.0215:[C5H6NO2-H]+;121.0647:[C8H9O]+;122.0681:[C8H9O]+H+;134.069:[C9H10O]+;135.0443:[C8H8O2-H]+;138.091:[C8H11NO]+H+;139.0944:[C8H11NO+H]+H+ UHFFFAOYSA UHNNQNOHIGFWGM 171.14148097490676 65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0408_9.6;94.0733_8.1;95.0492_65.4;97.0066_4.9;100.0763_5.3;103.0541_90.0;104.0571_21.0;106.0477_11.8;106.0742_9.5;107.0501_16.0;111.0215_4.2;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 22 33 49713 49713_CNP0038395 0.6111497764833167
0.6487213842320818 InChI=1S/C11H15NO2/c1-12-6-5-8-3-4-10(14-2)11(13)9(8)7-12/h3-4,13H,5-7H2,1-2H3 1324.0;1224.0;1629.0;2034.0;1729.0;1934.0;1834.0;1920.0;1324.0;1834.0;2020.0;1729.0;1056.0;1156.0;1529.0;1256.0;1629.0;1213.0;1529.0;1013.0;753.0;1224.0 2 57.0331:[c]([c])O[C];65.0388:[c][c][c][C][C];77.0377:[C][C]c([c])[c][C];78.0446:[C]1[C][c][c][C][N]1;91.0541:[c][c]c([C][C])[c][C];93.0699:[c][c]c([C][C])[c][C];94.0408:[c][c]c([C])[c][c][O];94.0733:[C]1[C][c][c][C]N1[C];95.0492:[C][C][c]c([C])[c][O];100.0763:[c]([C]N([C])[C])[c][O];104.0571:[c][c]c1[C][C][N][C][c]1;105.0445:[c]1[c]c([C])[c]c([c]1)[O];106.0477:[c]1[c]c([C])[c]c([c]1)[O];106.0742:[c][c]c1[C][C][N][C][c]1;107.0501:[c]1[c]c([C])[c]c([c]1)[O];121.0418:[C]1[C]c([c])c([C][N]1)[c][O];121.0647:[c]1[c]c([C][C])[c]c([c]1)[O];122.0681:[C]1[C]c([c])c([C][N]1)[c][O];134.069:[c]1[c][c]c([C][N][C])c([c]1)[O];135.0443:[c]1[c][c]c([C])c(c1O[C])[O];138.091:[C]1[C]c([c])c([C]N1[C])[c][O];139.0944:[C]1[C]c([c])c([C]N1[C])[c][O] 193.11027872 CNP0133046 C11H15NO2 57.0331:[C3H4O]+H+;65.0388:[C5H6-H]+;77.0377:[C6H7-2H]+;78.0446:[C5H6N-2H]+;91.0541:[C7H8-H]+;93.0699:[C7H8]+H+;94.0408:[C6H5O]+H+;94.0733:[C6H9N-H]+;95.0492:[C6H7O]+;100.0763:[C5H8NO+H]+H+;104.0571:[C7H8N-2H]+;105.0445:[C7H4O]+H+;106.0477:[C7H4O+H]+H+;106.0742:[C7H8N]+;107.0501:[C7H4O+2H]+H+;121.0418:[C7H8NO-H]+;121.0647:[C8H6O+2H]+H+;122.0681:[C7H8NO]+;134.069:[C8H7NO]+H+;135.0443:[C8H8O2-H]+;138.091:[C8H11NO]+H+;139.0944:[C8H11NO+H]+H+ UHFFFAOYSA KFTZCBYXLNSGBP 165.7514798748328 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0408_9.6;94.0733_8.1;95.0492_65.4;100.0763_5.3;104.0571_21.0;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 22 33 49713 49713_CNP0133046 0.6453810138816182
0.6469931119550516 InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 2044.0;2144.0;1572.0;1168.0;1268.0;1168.0;1529.0;1268.0;1629.0;2044.0;1068.0;1068.0;1729.0;1168.0;1168.0;1268.0;1025.0;348.0;1944.0 2 57.0331:[c]([c])O[C];65.0388:[c][c]c([C])[c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;91.0541:[c]1[c]c([C])[c][c][c]1;93.0699:[c][c]c([C][C][C])[c];94.0408:[c]1[c][c][c][c]c1[O];94.0733:[C]([C])([C]c([c])[c])[N];95.0492:[c]([c])[c]c([c])O[C];105.0445:[c]1[c]c([C])[c][c]c1[O];106.0477:[c]1[c]c([C])[c][c]c1[O];106.0742:[c][c]c([C][C]([C])[N])[c];107.0501:[c]1[c]c([C])[c][c]c1[O];121.0647:[c]1[c]c([C])[c]c([c]1)O[C];122.0681:[c]1[c]c([C])[c]c([c]1)O[C];134.069:[c]1[c]c([C][C][C])[c][c]c1[O];135.0443:[c]1[c]c([C])[c]c2c1O[C]O2;138.091:[C]([C])([C][c][c][c][c][O])[N][C];139.0944:[C]([C])([C][c][c][c][c][O])[N][C] 193.11027872 CNP0348511 C11H15NO2 57.0331:[C3H2O+2H]+H+;65.0388:[C5H5]+;77.0377:[C6H3+H]+H+;78.0446:[C6H3+2H]+H+;91.0541:[C7H5+H]+H+;93.0699:[C7H8]+H+;94.0408:[C6H3O+2H]+H+;94.0733:[C6H9N-H]+;95.0492:[C6H5O+H]+H+;105.0445:[C7H5O]+;106.0477:[C7H5O]+H+;106.0742:[C7H10N-2H]+;107.0501:[C7H5O+H]+H+;121.0647:[C8H7O+H]+H+;122.0681:[C8H7O+2H]+H+;134.069:[C9H9O]+H+;135.0443:[C8H7O2]+;138.091:[C8H11NO]+H+;139.0944:[C8H11NO+H]+H+ UHFFFAOYSA SHXWCVYOXRDMCX 165.30989787290216 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0408_9.6;94.0733_8.1;95.0492_65.4;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 19 33 49713 49713_CNP0348511 0.6824677115377281
0.6437321441966136 InChI=1S/C11H15NO2/c1-7-5-11(13)9-6-8(14-2)3-4-10(9)12-7/h3-4,6-7,11-13H,5H2,1-2H3 1324.0;1001.0;1977.0;1877.0;1213.0;1584.0;1529.0;2141.0;1784.0;753.0;653.0;1584.0;653.0;653.0;1213.0;653.0;1013.0;753.0;1224.0 2 57.0331:[C][C][C][O];65.0388:[c]([c])[c][c][c];78.0446:[c]([c])c([c][c])[N];94.0408:[c]1[c]c([c][c][c]1)[O];94.0733:[C]1([C])[C][C][c][c][N]1;95.0492:[c]([c]c([c])O[C])[c];100.0763:[C]([C])([C][C]([c])[O])[N];104.0571:[C]1([C])[C][C][c]c([c])[N]1;105.0445:[c]1[c]c([c][c][c]1)O[C];106.0477:[c]1[c]c([c][c][c]1)O[C];106.0742:[C]1([C])[C][C][c]c([c])[N]1;107.0501:[c]1[c]c([c][c][c]1)O[C];121.0418:[c]1[c]c([c][c]c1[N])O[C];121.0647:[c]1[c][c][c]c([c]1)[C]([C])[O];122.0681:[c]1[c]c([c][c]c1[N])O[C];134.069:[c]1[c][c][c]c(c1[N])[C]([C])[O];135.0443:[c]1[c]c([c]c([c]1)[C][O])O[C];138.091:[C]1([C])[C][C](c([c])c([c])[N]1)[O];139.0944:[C]1([C])[C][C](c([c])c([c])[N]1)[O] 193.11027872 CNP0269892 C11H15NO2 57.0331:[C3H5O]+;65.0388:[C5H3+H]+H+;78.0446:[C5H4N]+;94.0408:[C6H3O+2H]+H+;94.0733:[C6H7N]+H+;95.0492:[C6H6O]+H+;100.0763:[C5H9NO]+H+;104.0571:[C7H8N-2H]+;105.0445:[C7H6O-H]+;106.0477:[C7H6O]+;106.0742:[C7H8N]+;107.0501:[C7H6O]+H+;121.0418:[C7H7NO]+;121.0647:[C8H6O+2H]+H+;122.0681:[C7H7NO]+H+;134.069:[C8H7NO]+H+;135.0443:[C8H8O2-H]+;138.091:[C8H11NO]+H+;139.0944:[C8H11NO+H]+H+ UHFFFAOYSA MYGAILVHWNDZQG 164.47670469487085 57.0331_7.2;65.0388_4.2;78.0446_6.4;94.0408_9.6;94.0733_8.1;95.0492_65.4;100.0763_5.3;104.0571_21.0;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 19 33 49713 49713_CNP0269892 0.5787760861927649
0.6424558219553275 InChI=1S/C11H15NO2/c1-13-10-4-3-8-5-6-12-7-9(8)11(10)14-2/h3-4,12H,5-7H2,1-2H3 1324.0;1224.0;1629.0;2034.0;1934.0;1934.0;1834.0;1920.0;1224.0;1920.0;2020.0;1684.0;1056.0;1156.0;1324.0;1256.0;1684.0;1256.0;1584.0;1113.0;796.0;1224.0 2 57.0331:[c]([c])O[C];65.0388:[c][c][c][C][C];77.0377:[C][C]c([c])[c][C];78.0446:[C][C]c([c])[c][C];91.0541:[c][c]c([C][C])[c][C];93.0699:[c][c]c([C][C])[c][C];94.0408:[c][c][c][c][c]O[C];94.0733:[C]1[C]c([c])[c][C][N]1;95.0492:[c]([c][c][C])[c]O[C];100.0763:[c]([C][N][C])[c]O[C];104.0571:[C]1[C]c([c])c([C][N]1)[c];105.0445:[c]1[c][c][c]c([c]1)O[C];106.0477:[c]1[c][c][c]c([c]1)O[C];106.0742:[c][c]c1[C][C][N][C][c]1;107.0501:[c]1[c][c][c]c([c]1)O[C];121.0418:[C]1[C]c([c])c([C][N]1)[c][O];121.0647:[c]1[c]c([C])[c]c([c]1)O[C];122.0681:[C]1[C]c([c])c([C][N]1)[c][O];134.069:[c]1[c][c]c([C][N])c([c]1)O[C];135.0443:[c]1[c][c][c]c(c1O[C])O[C];138.091:[C]1[C]c([c])c([C][N]1)[c]O[C];139.0944:[C]1[C]c([c])c([C][N]1)[c]O[C] 193.11027872 CNP0286844 C11H15NO2 57.0331:[C3H4O]+H+;65.0388:[C5H6-H]+;77.0377:[C6H7-2H]+;78.0446:[C6H7-H]+;91.0541:[C7H8-H]+;93.0699:[C7H8]+H+;94.0408:[C6H5O]+H+;94.0733:[C6H8N]+;95.0492:[C6H7O]+;100.0763:[C5H8NO+H]+H+;104.0571:[C7H7N-H]+;105.0445:[C7H4O]+H+;106.0477:[C7H4O+H]+H+;106.0742:[C7H9N-H]+;107.0501:[C7H4O+2H]+H+;121.0418:[C7H8NO-H]+;121.0647:[C8H6O+2H]+H+;122.0681:[C7H8NO]+;134.069:[C8H6NO+H]+H+;135.0443:[C8H8O2-H]+;138.091:[C8H11NO]+H+;139.0944:[C8H11NO+H]+H+ UHFFFAOYSA MDRWFICNTMXXQK 164.15059813289776 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0408_9.6;94.0733_8.1;95.0492_65.4;100.0763_5.3;104.0571_21.0;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 22 33 49713 49713_CNP0286844 0.6343983389020552
0.641359964497644 InChI=1S/C11H15NO2/c1-12-4-3-8-5-10(13)11(14-2)6-9(8)7-12/h5-6,13H,3-4,7H2,1-2H3 1324.0;1224.0;1920.0;2034.0;1729.0;1934.0;1834.0;1920.0;1324.0;2020.0;1729.0;1056.0;1156.0;1529.0;1256.0;1629.0;1213.0;1529.0;1013.0;753.0;1224.0 2 57.0331:[c]([c])O[C];65.0388:c([C])([c])[c][c];77.0377:[C][C][c]c([c])[C];78.0446:[C]1[C][c][c][C][N]1;91.0541:[C][C]c([c])c([c])[C];93.0699:[C][C]c([c])c([c])[C];94.0408:c([C])([c][c][O])[c][c];94.0733:[C]1[C][c][c][C]N1[C];95.0492:c([C])([c][c][O])[c][c];104.0571:[C]1[C]c([c])c([c])[C][N]1;105.0445:c1([C])[c]c([c][c][c]1)[O];106.0477:c1([C])[c]c([c][c][c]1)[O];106.0742:[C]1[C]c([c])c([c])[C][N]1;107.0501:c1([C])[c]c([c][c][c]1)[O];121.0418:[C]1[C]c([c][c][O])[c][C][N]1;121.0647:[C][C]c1[c]c([c][c][c]1)[O];122.0681:[C]1[C]c([c][c][O])[c][C][N]1;134.069:[c]1[c]c([c][c]c1[C][N][C])[O];135.0443:[c]1[c]c(c([c]c1[C])O[C])[O];138.091:[C]1[C]c([c][c][O])[c][C]N1[C];139.0944:[C]1[C]c([c][c][O])[c][C]N1[C] 193.11027872 CNP0131547 C11H15NO2 57.0331:[C3H4O]+H+;65.0388:[C5H4]+H+;77.0377:[C6H7-2H]+;78.0446:[C5H6N-2H]+;91.0541:[C7H8-H]+;93.0699:[C7H8]+H+;94.0408:[C6H5O]+H+;94.0733:[C6H9N-H]+;95.0492:[C6H5O+H]+H+;104.0571:[C7H8N-2H]+;105.0445:[C7H4O]+H+;106.0477:[C7H4O+H]+H+;106.0742:[C7H8N]+;107.0501:[C7H4O+2H]+H+;121.0418:[C7H8NO-H]+;121.0647:[C8H6O+2H]+H+;122.0681:[C7H8NO]+;134.069:[C8H7NO]+H+;135.0443:[C8H8O2-H]+;138.091:[C8H11NO]+H+;139.0944:[C8H11NO+H]+H+ UHFFFAOYSA VKAPHOQGGQKBAI 163.87060120392658 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0408_9.6;94.0733_8.1;95.0492_65.4;104.0571_21.0;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 21 33 49713 49713_CNP0131547 0.6549966670237369
0.6361623325217356 InChI=1S/C11H15NO2/c1-2-3-7-14-11(13)9-5-4-6-10(12)8-9/h4-6,8H,2-3,7,12H2,1H3 1967.0;808.0;1572.0;753.0;853.0;1684.0;448.0;1784.0;1584.0;1103.0;665.0;765.0;1203.0;865.0;1572.0;360.0;2167.0;460.0;1091.0;753.0;1967.0 2 57.0331:[C]([C])[C][O];65.0388:[c]([c][c])[c][c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;94.0408:[c]([c][c])c([c])[C]=O;94.0733:[c]1[c][c]c([c][c]1)[N];95.0492:[c]([c][c])c([c])[C]=O;97.0066:[c]([c][c][N])C(=O)[O];104.0571:[c]1[c][c]c([c]c1[C])[N];105.0445:[c]1[c][c][c][c]c1[C]=O;106.0477:[c]1[c][c][c][c]c1[C]=O;106.0742:[c]1[c][c]c([c]c1[C])[N];107.0501:[c]1[c][c][c][c]c1[C]=O;111.0215:[c]([c][c][N])C(=O)O[C];121.0418:[c]1[c][c]c([c]c1[C]=O)[N];121.0647:[C]([C])[C][C]O[C]c([c])[c];122.0681:[c]1[c][c]c([c]c1[C]=O)[N];134.069:[c]1[c][c]c([c]c1[C]O[C])[N];135.0443:[c]1[c][c][c][c]c1C(=O)O[C];138.091:[C]([C])[C][C]O[C][c][c][c][N];139.0944:[C]([C])[C][C]O[C][c][c][c][N] 193.11027872 CNP0039335 C11H15NO2 57.0331:[C3H6O-H]+;65.0388:[C5H4]+H+;77.0377:[C6H3+H]+H+;78.0446:[C6H3+2H]+H+;94.0408:[C6H4O+H]+H+;94.0733:[C6H6N+H]+H+;95.0492:[C6H4O+2H]+H+;97.0066:[C4H3NO2]+;104.0571:[C7H6N]+;105.0445:[C7H4O]+H+;106.0477:[C7H4O+H]+H+;106.0742:[C7H6N+H]+H+;107.0501:[C7H4O+2H]+H+;111.0215:[C5H5NO2]+;121.0418:[C7H6NO]+H+;121.0647:[C8H11O-2H]+;122.0681:[C7H6NO+H]+H+;134.069:[C8H8NO]+;135.0443:[C8H5O2+H]+H+;138.091:[C8H12NO]+;139.0944:[C8H12NO]+H+ UHFFFAOYSA FOFJXIVZCGTINY 162.54258086608712 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;94.0408_9.6;94.0733_8.1;95.0492_65.4;97.0066_4.9;104.0571_21.0;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0;111.0215_4.2;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 21 33 49713 49713_CNP0039335 0.5630649358227154
0.6361623325217356 InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3 1967.0;808.0;1572.0;753.0;853.0;1684.0;448.0;1784.0;1584.0;1103.0;665.0;765.0;1203.0;865.0;1572.0;360.0;2167.0;460.0;1091.0;753.0;1967.0 2 57.0331:[C]([C])[C][O];65.0388:[c]([c][c][c])[c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;94.0408:[c]([c][c][c][C]=O)[c];94.0733:[c]1[c][c][c]c([c]1)[N];95.0492:[c]([c][c][c][C]=O)[c];97.0066:c([c])([c][N])C(=O)[O];104.0571:[c]1[c][c]c(c([c]1)[N])[C];105.0445:[c]1[c][c]c([c][c]1)[C]=O;106.0477:[c]1[c][c]c([c][c]1)[C]=O;106.0742:[c]1[c][c]c(c([c]1)[N])[C];107.0501:[c]1[c][c]c([c][c]1)[C]=O;111.0215:c([c])([c][N])C(=O)O[C];121.0418:[c]1[c][c]c(c([c]1)[N])[C]=O;121.0647:[c]([c])[c][C]O[C][C]([C])[C];122.0681:[c]1[c][c]c(c([c]1)[N])[C]=O;134.069:[c]1[c][c]c(c([c]1)[N])[C]O[C];135.0443:[c]1[c][c]c([c][c]1)C(=O)O[C];138.091:[C]([C])([C])[C]O[C]c([c])[c][N];139.0944:[C]([C])([C])[C]O[C]c([c])[c][N] 193.11027872 CNP0119682 C11H15NO2 57.0331:[C3H6O-H]+;65.0388:[C5H4]+H+;77.0377:[C6H3+H]+H+;78.0446:[C6H3+2H]+H+;94.0408:[C6H4O+H]+H+;94.0733:[C6H6N+H]+H+;95.0492:[C6H4O+2H]+H+;97.0066:[C4H3NO2]+;104.0571:[C7H6N]+;105.0445:[C7H4O]+H+;106.0477:[C7H4O+H]+H+;106.0742:[C7H6N+H]+H+;107.0501:[C7H4O+2H]+H+;111.0215:[C5H5NO2]+;121.0418:[C7H6NO]+H+;121.0647:[C8H11O-2H]+;122.0681:[C7H6NO+H]+H+;134.069:[C8H8NO]+;135.0443:[C8H5O2+H]+H+;138.091:[C8H12NO]+;139.0944:[C8H12NO]+H+ UHFFFAOYSA ILCLJQFCMRCPNM 162.54258086608712 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;94.0408_9.6;94.0733_8.1;95.0492_65.4;97.0066_4.9;104.0571_21.0;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0;111.0215_4.2;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 21 33 49713 49713_CNP0119682 0.5662817100805351
0.6361623325217356 InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3 1967.0;808.0;1572.0;753.0;853.0;1684.0;448.0;1784.0;1584.0;1103.0;665.0;765.0;1203.0;865.0;1572.0;360.0;2167.0;460.0;1091.0;753.0;1967.0 2 57.0331:[C]([C])[C][O];65.0388:[c]([c][c][c])[c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;94.0408:[c]([c][c][c][C]=O)[c];94.0733:[c]1[c][c][c]c([c]1)[N];95.0492:[c]([c][c][c][C]=O)[c];97.0066:c([c])([c][N])C(=O)[O];104.0571:[c]1[c][c]c(c([c]1)[N])[C];105.0445:[c]1[c][c]c([c][c]1)[C]=O;106.0477:[c]1[c][c]c([c][c]1)[C]=O;106.0742:[c]1[c][c]c(c([c]1)[N])[C];107.0501:[c]1[c][c]c([c][c]1)[C]=O;111.0215:c([c])([c][N])C(=O)O[C];121.0418:[c]1[c][c]c(c([c]1)[N])[C]=O;121.0647:[C]([C])[C][C]O[C][c][c][c];122.0681:[c]1[c][c]c(c([c]1)[N])[C]=O;134.069:[c]1[c][c]c(c([c]1)[N])[C]O[C];135.0443:[c]1[c][c]c([c][c]1)C(=O)O[C];138.091:[C]([C])[C][C]O[C]c([c])[c][N];139.0944:[C]([C])[C][C]O[C]c([c])[c][N] 193.11027872 CNP0239590 C11H15NO2 57.0331:[C3H6O-H]+;65.0388:[C5H4]+H+;77.0377:[C6H3+H]+H+;78.0446:[C6H3+2H]+H+;94.0408:[C6H4O+H]+H+;94.0733:[C6H6N+H]+H+;95.0492:[C6H4O+2H]+H+;97.0066:[C4H3NO2]+;104.0571:[C7H6N]+;105.0445:[C7H4O]+H+;106.0477:[C7H4O+H]+H+;106.0742:[C7H6N+H]+H+;107.0501:[C7H4O+2H]+H+;111.0215:[C5H5NO2]+;121.0418:[C7H6NO]+H+;121.0647:[C8H11O-2H]+;122.0681:[C7H6NO+H]+H+;134.069:[C8H8NO]+;135.0443:[C8H5O2+H]+H+;138.091:[C8H12NO]+;139.0944:[C8H12NO]+H+ UHFFFAOYSA HUIYGGQINIVDNW 162.54258086608712 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;94.0408_9.6;94.0733_8.1;95.0492_65.4;97.0066_4.9;104.0571_21.0;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0;111.0215_4.2;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 21 33 49713 49713_CNP0239590 0.5637826998977792
0.6322409509128978 InChI=1S/C11H15NO2/c1-7-8-3-4-10(13)11(14)9(8)5-6-12(7)2/h3-4,7,13-14H,5-6H2,1-2H3 1224.0;1324.0;1629.0;2034.0;2034.0;1834.0;1629.0;1529.0;1529.0;1629.0;2034.0;1056.0;1156.0;1629.0;1256.0;1729.0;1213.0;1629.0;1213.0;753.0;1224.0 2 57.0331:[c]([c])[c][O];65.0388:[c][c][c][C][C];78.0446:[C][C][c][c][C][C];91.0541:[C][C][c]c([c])[C][C];93.0699:[C][C][c]c([c])[C][C];94.0408:[c]([c][c][C][C])[c][O];94.0733:[C]1[C][c][c][C]([C])[N]1;95.0492:[c]([c][c][C][C])[c][O];100.0763:[C]([C][c][c][O])[N][C];104.0571:[c][c]c([C][C])[c][C][C];105.0445:[c]1[c][c]c([C])c([c]1)[O];106.0477:[c]1[c][c]c([C])c([c]1)[O];106.0742:[C]1[C][c]c([c])[C]([C])[N]1;107.0501:[c]1[c][c]c([C])c([c]1)[O];121.0418:[C]1[C]c([c][C]([C])[N]1)[c][O];121.0647:[c]1[c][c]c([C][C])c([c]1)[O];122.0681:[C]1[C]c([c][C]([C])[N]1)[c][O];134.069:[c]1[c]c([C][C])c([C])c([c]1)[O];135.0443:[c]1[c][c]c([C][C])c(c1[O])[O];138.091:[C]1[C]c([c][C]([C])N1[C])[c][O];139.0944:[C]1[C]c([c][C]([C])N1[C])[c][O] 193.11027872 CNP0211432 C11H15NO2 57.0331:[C3H3O+H]+H+;65.0388:[C5H6-H]+;78.0446:[C6H8-2H]+;91.0541:[C7H9-2H]+;93.0699:[C7H9]+;94.0408:[C6H7O-H]+;94.0733:[C6H8N]+;95.0492:[C6H7O]+;100.0763:[C5H8NO+H]+H+;104.0571:[C8H10-2H]+;105.0445:[C7H4O]+H+;106.0477:[C7H4O+H]+H+;106.0742:[C7H9N-H]+;107.0501:[C7H4O+2H]+H+;121.0418:[C7H9NO-2H]+;121.0647:[C8H6O+2H]+H+;122.0681:[C7H9NO-H]+;134.069:[C9H7O+2H]+H+;135.0443:[C8H8O2-H]+;138.091:[C8H12NO]+;139.0944:[C8H12NO]+H+ UHFFFAOYSA AASFZUCQPYZSBW 161.54064872600787 57.0331_7.2;65.0388_4.2;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0408_9.6;94.0733_8.1;95.0492_65.4;100.0763_5.3;104.0571_21.0;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 21 33 49713 49713_CNP0211432 0.6365221841544154
0.6311560690094089 InChI=1S/C11H15NO2/c1-7-10-8(5-6-12-7)3-4-9(14-2)11(10)13/h3-4,7,12-13H,5-6H2,1-2H3 1324.0;1224.0;1629.0;1772.0;2034.0;1834.0;1920.0;1324.0;1920.0;2020.0;1772.0;1056.0;1156.0;1572.0;1256.0;1672.0;1213.0;1572.0;1013.0;796.0;1224.0 2 57.0331:[c]([c])O[C];65.0388:[c][c][c][C][C];78.0446:[C]1[C][c][c][C][N]1;91.0541:[C][C]c([c])[c][C][C];93.0699:[C][C]c([c])[c][C][C];94.0408:[c]([c][c][c])[c]O[C];94.0733:[C]1[C][c][c][C]([C])[N]1;95.0492:[c]([c][c][C])[c]O[C];100.0763:[C]([C])([c][c][O])[N][C];104.0571:[c][c]c1[C][C][N][C][c]1;105.0445:[c]1[c]c([C])[c]c([c]1)[O];106.0477:[c]1[c]c([C])[c]c([c]1)[O];106.0742:[c][c]c1[C][C][N][C][c]1;107.0501:[c]1[c]c([C])[c]c([c]1)[O];121.0418:[C]1[C]c([c])c([C][N]1)[c][O];121.0647:[c]1[c]c([C][C])[c]c([c]1)[O];122.0681:[C]1[C]c([c])c([C][N]1)[c][O];134.069:[c]1[c][c]c([C]([C])[N])c([c]1)[O];135.0443:[c]1[c]c([C])[c]c(c1O[C])[O];138.091:[C]1[C]c([c])c([C]([C])[N]1)[c][O];139.0944:[C]1[C]c([c])c([C]([C])[N]1)[c][O] 193.11027872 CNP0332459 C11H15NO2 57.0331:[C3H4O]+H+;65.0388:[C5H6-H]+;78.0446:[C5H6N-2H]+;91.0541:[C7H9-2H]+;93.0699:[C7H9]+;94.0408:[C6H5O]+H+;94.0733:[C6H9N-H]+;95.0492:[C6H7O]+;100.0763:[C5H8NO+H]+H+;104.0571:[C7H8N-2H]+;105.0445:[C7H4O]+H+;106.0477:[C7H4O+H]+H+;106.0742:[C7H8N]+;107.0501:[C7H4O+2H]+H+;121.0418:[C7H8NO-H]+;121.0647:[C8H6O+2H]+H+;122.0681:[C7H8NO]+;134.069:[C8H7NO]+H+;135.0443:[C8H8O2-H]+;138.091:[C8H11NO]+H+;139.0944:[C8H11NO+H]+H+ UHFFFAOYSA ABQXHDZNTSTAKX 161.26345610470165 57.0331_7.2;65.0388_4.2;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0408_9.6;94.0733_8.1;95.0492_65.4;100.0763_5.3;104.0571_21.0;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 21 33 49713 49713_CNP0332459 0.6261565397388998
0.6269091582652885 InChI=1S/C11H15NO2/c1-7-9-6-10(13)11(14-2)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3 1324.0;1224.0;1920.0;1772.0;2034.0;1834.0;1920.0;1324.0;1629.0;1772.0;1056.0;1156.0;1572.0;1256.0;1672.0;1213.0;1572.0;1013.0;796.0;1224.0 2 57.0331:[c]([c])O[C];65.0388:c([C])([c])[c][c];78.0446:[C]1[C][c][c][C][N]1;91.0541:[C][C][c]c([c])[C][C];93.0699:[C][C][c]c([c])[C][C];94.0408:c([C])([c])[c][c][c][O];94.0733:[C]1[C][c][c][C]([C])[N]1;95.0492:[C][C][c][c][c]O[C];104.0571:[C]1[C]c([c])c([c])[C][N]1;105.0445:c1([C])[c][c]c([c][c]1)[O];106.0477:c1([C])[c][c]c([c][c]1)[O];106.0742:[C]1[C]c([c])c([c])[C][N]1;107.0501:c1([C])[c][c]c([c][c]1)[O];121.0418:[C]1[C][c]c([c][c][O])[C][N]1;121.0647:[C][C]c1[c][c]c([c][c]1)[O];122.0681:[C]1[C][c]c([c][c][O])[C][N]1;134.069:[C]([C])(c1[c]c([c][c][c]1)[O])[N];135.0443:c1([C])[c]c(c([c][c]1)[O])O[C];138.091:[C]1[C][c]c([c][c][O])[C]([C])[N]1;139.0944:[C]1[C][c]c([c][c][O])[C]([C])[N]1 193.11027872 CNP0157739 C11H15NO2 57.0331:[C3H4O]+H+;65.0388:[C5H4]+H+;78.0446:[C5H6N-2H]+;91.0541:[C7H9-2H]+;93.0699:[C7H9]+;94.0408:[C6H5O]+H+;94.0733:[C6H9N-H]+;95.0492:[C6H8O-H]+;104.0571:[C7H8N-2H]+;105.0445:[C7H4O]+H+;106.0477:[C7H4O+H]+H+;106.0742:[C7H8N]+;107.0501:[C7H4O+2H]+H+;121.0418:[C7H8NO-H]+;121.0647:[C8H6O+2H]+H+;122.0681:[C7H8NO]+;134.069:[C8H7NO]+H+;135.0443:[C8H8O2-H]+;138.091:[C8H11NO]+H+;139.0944:[C8H11NO+H]+H+ UHFFFAOYSA CBMULJVNWNTWJM 160.17834968175313 57.0331_7.2;65.0388_4.2;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0408_9.6;94.0733_8.1;95.0492_65.4;104.0571_21.0;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 20 33 49713 49713_CNP0157739 0.6354213963545916
0.622040508587546 InChI=1S/C11H15NO2/c1-7(2)9-5-4-8(3)10(6-12-14)11(9)13/h4-7,9,14H,1-3H3 2067.0;1508.0;1044.0;1409.0;1182.0;1408.0;1044.0;1118.0;1044.0;1044.0;796.0;696.0;696.0;696.0;1018.0;1061.0;1044.0;670.0;1646.0 2 57.0331:[C]([C])[C]=O;65.0388:[C]=[C]C([C])=[C];77.0377:[C]=[C]C([C])=[C][C];78.0446:C([C])([C])=[C][C]=[N];93.0699:[C](=[C][C][C])[C][C][C];94.0408:[C]=[C]C([C])=[C][C]=O;94.0733:[C]=[C]C([C])=[C][C]=[N];95.0492:[C](=[C])[C]([C][C])[C]=O;97.0066:C([C]=N[O])(=[C])[C]=O;105.0445:[C]1=[C]C([C])=[C]C([C]1)=O;106.0477:[C]1=[C]C([C])=[C]C([C]1)=O;107.0501:[C]1=[C]C([C])=[C]C([C]1)=O;111.0215:[C]([C])=C([C]=N[O])[C]=O;121.0418:[C]=[C]C([C])=C([C]=[N])[C]=O;121.0647:[C]1=[C]C([C])=C([C])C([C]1)=O;122.0681:[C](=[C]C([C])=[C][C]=N[O])[C];134.069:[C]1=[C]C([C])=C([C]=[N])C([C]1)=O;138.091:[C]([C])([C])[C]([C])C([C][C]=[N])=O;139.0944:[C]([C])([C])[C]([C])[C][C][C]=N[O] 193.11027872 CNP0068366 C11H15NO2 57.0331:[C3H2O+2H]+H+;65.0388:[C5H5]+;77.0377:[C6H6-H]+;78.0446:[C5H4N]+;93.0699:[C7H10-H]+;94.0408:[C6H5O]+H+;94.0733:[C6H5N+2H]+H+;95.0492:[C6H7O]+;97.0066:[C4H2NO2]+H+;105.0445:[C7H6O-H]+;106.0477:[C7H6O]+;107.0501:[C7H6O]+H+;111.0215:[C5H5NO2]+;121.0418:[C7H5NO+H]+H+;121.0647:[C8H7O+H]+H+;122.0681:[C7H8NO]+;134.069:[C8H6NO+H]+H+;138.091:[C8H9NO+2H]+H+;139.0944:[C8H11NO+H]+H+ UHFFFAOYSA VFYUKKTUMWOBDL 158.9343859267534 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;93.0699_30.8;94.0408_9.6;94.0733_8.1;95.0492_65.4;97.0066_4.9;105.0445_135.7;106.0477_11.8;107.0501_16.0;111.0215_4.2;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;138.091_28.4;139.0944_5.9 19 33 49713 49713_CNP0068366 0.5429672011213204
0.6213723405090591 InChI=1S/C11H15NO2/c1-3-12-10-8-6-5-7-9(10)11(13)14-4-2/h5-8,12H,3-4H2,1-2H3 1967.0;1091.0;1529.0;653.0;753.0;1684.0;853.0;1784.0;796.0;665.0;765.0;696.0;865.0;1629.0;765.0;1967.0;865.0;708.0;653.0;1784.0 2 57.0331:[C]([C])O[C];65.0388:[c]([c][c])[c][c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;94.0408:[c]([c][c][c][C]=O)[c];94.0733:[c]1[c][c][c]c([c]1)[N];95.0492:[c]([c][c][c][C]=O)[c];104.0571:[c]1[c][c][c]c([c]1)[N][C];105.0445:[c]1[c][c]c([c][c]1)[C]=O;106.0477:[c]1[c][c]c([c][c]1)[C]=O;106.0742:[c]1[c][c][c]c([c]1)[N][C];107.0501:[c]1[c][c]c([c][c]1)[C]=O;111.0215:[C]([C])OC([c][c][N])=O;121.0418:[c]1[c][c]c(c([c]1)[N])[C]=O;121.0647:[C]([C])O[C][c][c][c][c][c];122.0681:[c]1[c][c]c(c([c]1)[N])[C]=O;134.069:[c]1[c][c]c(c([c]1)[N][C])[C]=O;135.0443:[c]1[c][c]c([c][c]1)C(=O)O[C];138.091:[C]([C])[N]c([c][c])c([c])[C]=O;139.0944:[C]([C])[N][c]c([c])[C]O[C][C] 193.11027872 CNP0086210 C11H15NO2 57.0331:[C3H5O]+;65.0388:[C5H4]+H+;77.0377:[C6H4]+H+;78.0446:[C6H4+H]+H+;94.0408:[C6H4O+H]+H+;94.0733:[C6H5N+2H]+H+;95.0492:[C6H4O+2H]+H+;104.0571:[C7H7N-H]+;105.0445:[C7H4O]+H+;106.0477:[C7H4O+H]+H+;106.0742:[C7H7N]+H+;107.0501:[C7H4O+2H]+H+;111.0215:[C5H6NO2-H]+;121.0418:[C7H5NO+H]+H+;121.0647:[C8H9O]+;122.0681:[C7H5NO+2H]+H+;134.069:[C8H7NO]+H+;135.0443:[C8H6O2]+H+;138.091:[C8H9NO+2H]+H+;139.0944:[C8H12NO]+H+ UHFFFAOYSA VKRBJLSSQUIOHL 158.76366572158332 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;94.0408_9.6;94.0733_8.1;95.0492_65.4;104.0571_21.0;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0;111.0215_4.2;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 20 33 49713 49713_CNP0086210 0.5607633393845455
0.6023759810550318 InChI=1S/C11H15NO2/c1-3-12-10-7-5-9(6-8-10)11(13)14-4-2/h5-8,12H,3-4H2,1-2H3 1091.0;1529.0;653.0;753.0;1684.0;853.0;1784.0;796.0;665.0;765.0;696.0;865.0;765.0;1967.0;865.0;708.0;653.0;1784.0 2 57.0331:[C]([C])O[C];65.0388:[c]([c])[c][c][c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;94.0408:[c][c]c([c][c])[C]=O;94.0733:[c]1[c][c][c][c]c1[N];95.0492:[c][c]c([c][c])[C]=O;104.0571:[c]1[c][c][c][c]c1[N][C];105.0445:[c]1[c]c([c][c][c]1)[C]=O;106.0477:[c]1[c]c([c][c][c]1)[C]=O;106.0742:[c]1[c][c][c][c]c1[N][C];107.0501:[c]1[c]c([c][c][c]1)[C]=O;121.0418:[c]1[c]c([c][c]c1[N])[C]=O;121.0647:[C]([C])O[C]c([c][c])[c][c];122.0681:[c]1[c]c([c][c]c1[N])[C]=O;134.069:[c]1[c]c([c][c]c1[N][C])[C]=O;135.0443:[c]1[c]c([c][c][c]1)C(=O)O[C];138.091:[C]([C])[N]c([c])[c][c][c][C]=O 193.11027872 CNP0375587 C11H15NO2 57.0331:[C3H5O]+;65.0388:[C5H4]+H+;77.0377:[C6H4]+H+;78.0446:[C6H4+H]+H+;94.0408:[C6H4O+H]+H+;94.0733:[C6H5N+2H]+H+;95.0492:[C6H4O+2H]+H+;104.0571:[C7H7N-H]+;105.0445:[C7H4O]+H+;106.0477:[C7H4O+H]+H+;106.0742:[C7H7N]+H+;107.0501:[C7H4O+2H]+H+;121.0418:[C7H5NO+H]+H+;121.0647:[C8H9O]+;122.0681:[C7H5NO+2H]+H+;134.069:[C8H7NO]+H+;135.0443:[C8H6O2]+H+;138.091:[C8H9NO+2H]+H+ UHFFFAOYSA GDIMKVMLVSCQJB 153.91000316586764 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;94.0408_9.6;94.0733_8.1;95.0492_65.4;104.0571_21.0;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4 18 33 49713 49713_CNP0375587 0.5573337282514167
0.601444095607139 InChI=1S/C11H15NO2/c1-7-9-6-11(14)10(13)5-8(9)3-4-12(7)2/h5-7,13-14H,3-4H2,1-2H3 1572.0;2120.0;1920.0;2034.0;2034.0;1834.0;1920.0;1529.0;2020.0;2034.0;1056.0;1156.0;1629.0;1256.0;1213.0;1834.0;1213.0;753.0;1629.0 2 57.0331:[c][c][c][O];65.0388:c([C])([c])[c][c];78.0446:[C][C][c][c][C][C];91.0541:[C][C][c]c([c])[C][C];93.0699:[C][C][c]c([c])[C][C];94.0408:c([C])([c])[c][c][c][O];94.0733:[C]1[C][c][c][C]([C])[N]1;95.0492:c([C])([c])[c][c][c][O];104.0571:[C][C]c([c])c([c])[C][C];105.0445:c1([C])[c][c]c([c][c]1)[O];106.0477:c1([C])[c][c]c([c][c]1)[O];106.0742:[C]1[C][c]c([c])[C]([C])[N]1;107.0501:c1([C])[c][c]c([c][c]1)[O];121.0647:[C][C]c1[c][c]c([c][c]1)[O];122.0681:[C][C][c]c([c][c][O])[C][C];134.069:[C]([C])c1[c]c([c][c]c1[C])[O];135.0443:[C]([C])c1[c]c(c([c][c]1)[O])[O];138.091:[C]1[C][c]c([c][c][O])[C]([C])[N]1;139.0944:[C]([C])N([C])[C]([C])[c][c][c][O] 193.11027872 CNP0084878 C11H15NO2 57.0331:[C3H2O+2H]+H+;65.0388:[C5H4]+H+;78.0446:[C6H8-2H]+;91.0541:[C7H9-2H]+;93.0699:[C7H9]+;94.0408:[C6H5O]+H+;94.0733:[C6H8N]+;95.0492:[C6H5O+H]+H+;104.0571:[C8H10-2H]+;105.0445:[C7H4O]+H+;106.0477:[C7H4O+H]+H+;106.0742:[C7H9N-H]+;107.0501:[C7H4O+2H]+H+;121.0647:[C8H6O+2H]+H+;122.0681:[C8H10O]+;134.069:[C9H7O+2H]+H+;135.0443:[C8H8O2-H]+;138.091:[C8H10NO+H]+H+;139.0944:[C8H13NO]+ UHFFFAOYSA RKMGOUZXGHZLBJ 153.67190188569342 57.0331_7.2;65.0388_4.2;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0408_9.6;94.0733_8.1;95.0492_65.4;104.0571_21.0;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 19 33 49713 49713_CNP0084878 0.6563659003074797
0.5968543719747975 InChI=1S/C11H15NO2/c1-12-4-3-10-8(7-12)5-9(13)6-11(10)14-2/h5-6,13H,3-4,7H2,1-2H3 1224.0;1224.0;1934.0;2034.0;1729.0;1877.0;1324.0;1877.0;1784.0;1056.0;1156.0;1584.0;1256.0;1629.0;1213.0;1529.0;1013.0;753.0;1224.0 2 57.0331:[c]([c])O[C];65.0388:[C][C][c][c][C];77.0377:[C][C][c]c([c])[C];78.0446:[C]1[C][c][c][C][N]1;94.0408:[c]([C])[c]c([c])O[C];94.0733:[C]1[C][c][c][C]N1[C];95.0492:[c]([C])[c]c([c])O[C];104.0571:[C]1[C]c([c][C]N1[C])[c];105.0445:[c]1[c]c([c][c]c1[C])[O];106.0477:[c]1[c]c([c][c]c1[C])[O];106.0742:[C]1[C]c([c][C]N1[C])[c];107.0501:[c]1[c]c([c][c]c1[C])[O];121.0418:[C]1[C][c]c([c][c][O])[C][N]1;121.0647:[C][C]c1[c][c]c([c][c]1)[O];122.0681:[C]1[C][c]c([c][c][O])[C][N]1;134.069:c1([c]c([c][c][c]1)[O])[C][N][C];135.0443:c1([c]c([c]c([c]1)O[C])[O])[C];138.091:[C]1[C]c([c][C]N1[C])[c]O[C];139.0944:[C]1[C]c([c][C]N1[C])[c]O[C] 193.11027872 CNP0314348 C11H15NO2 57.0331:[C3H4O]+H+;65.0388:[C5H6-H]+;77.0377:[C6H7-2H]+;78.0446:[C5H6N-2H]+;94.0408:[C6H6O]+;94.0733:[C6H9N-H]+;95.0492:[C6H6O]+H+;104.0571:[C7H8N-2H]+;105.0445:[C7H4O]+H+;106.0477:[C7H4O+H]+H+;106.0742:[C7H8N]+;107.0501:[C7H4O+2H]+H+;121.0418:[C7H8NO-H]+;121.0647:[C8H6O+2H]+H+;122.0681:[C7H8NO]+;134.069:[C8H7NO]+H+;135.0443:[C8H8O2-H]+;138.091:[C8H12NO]+;139.0944:[C8H12NO]+H+ UHFFFAOYSA WWHAMQKZDMJLLC 152.49920509664335 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;94.0408_9.6;94.0733_8.1;95.0492_65.4;104.0571_21.0;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 19 33 49713 49713_CNP0314348 0.6296294722129449
0.5883028037343493 InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3 808.0;1572.0;753.0;853.0;1684.0;448.0;1784.0;1103.0;665.0;765.0;1203.0;865.0;1584.0;360.0;2167.0;460.0;1091.0;753.0 2 57.0331:[C]([C])[C][O];65.0388:[c][c][c][c][c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;94.0408:[c][c]c([c][c])[C]=O;94.0733:[c]1[c][c][c][c]c1[N];95.0492:[c][c]c([c][c])[C]=O;104.0571:[c]1[c]c([c][c]c1[N])[C];105.0445:[c]1[c]c([c][c][c]1)[C]=O;106.0477:[c]1[c]c([c][c][c]1)[C]=O;106.0742:[c]1[c]c([c][c]c1[N])[C];107.0501:[c]1[c]c([c][c][c]1)[C]=O;111.0215:[c]([c][c]C(=O)[O])[c][N];121.0418:[c]1[c]c([c][c]c1[N])[C]=O;121.0647:[C]([C])[C][C]O[C]c([c])[c];122.0681:[c]1[c]c([c][c]c1[N])[C]=O;134.069:[c]1[c]c([c][c]c1[N])[C]O[C];135.0443:[c]1[c]c([c][c][c]1)C(=O)O[C] 193.11027872 CNP0165219 C11H15NO2 57.0331:[C3H6O-H]+;65.0388:[C5H4]+H+;77.0377:[C6H3+H]+H+;78.0446:[C6H3+2H]+H+;94.0408:[C6H4O+H]+H+;94.0733:[C6H6N+H]+H+;95.0492:[C6H4O+2H]+H+;104.0571:[C7H6N]+;105.0445:[C7H4O]+H+;106.0477:[C7H4O+H]+H+;106.0742:[C7H6N+H]+H+;107.0501:[C7H4O+2H]+H+;111.0215:[C5H4NO2]+H+;121.0418:[C7H6NO]+H+;121.0647:[C8H11O-2H]+;122.0681:[C7H6NO+H]+H+;134.069:[C8H8NO]+;135.0443:[C8H5O2+H]+H+ UHFFFAOYSA IUWVALYLNVXWKX 150.3142376737137 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;94.0408_9.6;94.0733_8.1;95.0492_65.4;104.0571_21.0;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0;111.0215_4.2;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7 18 33 49713 49713_CNP0165219 0.549898732674063
0.5883028037343493 InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8H,7,12H2,1-2H3 808.0;1572.0;753.0;853.0;1684.0;448.0;1784.0;1103.0;665.0;765.0;1203.0;865.0;1584.0;360.0;2167.0;460.0;1091.0;753.0 2 57.0331:[C]([C])[C][O];65.0388:[c][c][c][c][c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;94.0408:[c][c]c([c][c])[C]=O;94.0733:[c]1[c][c][c][c]c1[N];95.0492:[c][c]c([c][c])[C]=O;104.0571:[c]1[c]c([c][c]c1[N])[C];105.0445:[c]1[c]c([c][c][c]1)[C]=O;106.0477:[c]1[c]c([c][c][c]1)[C]=O;106.0742:[c]1[c]c([c][c]c1[N])[C];107.0501:[c]1[c]c([c][c][c]1)[C]=O;111.0215:[c]([c][c]C(=O)[O])[c][N];121.0418:[c]1[c]c([c][c]c1[N])[C]=O;121.0647:[C]([C])([C])[C]O[C]c([c])[c];122.0681:[c]1[c]c([c][c]c1[N])[C]=O;134.069:[c]1[c]c([c][c]c1[N])[C]O[C];135.0443:[c]1[c]c([c][c][c]1)C(=O)O[C] 193.11027872 CNP0329660 C11H15NO2 57.0331:[C3H6O-H]+;65.0388:[C5H4]+H+;77.0377:[C6H3+H]+H+;78.0446:[C6H3+2H]+H+;94.0408:[C6H4O+H]+H+;94.0733:[C6H6N+H]+H+;95.0492:[C6H4O+2H]+H+;104.0571:[C7H6N]+;105.0445:[C7H4O]+H+;106.0477:[C7H4O+H]+H+;106.0742:[C7H6N+H]+H+;107.0501:[C7H4O+2H]+H+;111.0215:[C5H4NO2]+H+;121.0418:[C7H6NO]+H+;121.0647:[C8H11O-2H]+;122.0681:[C7H6NO+H]+H+;134.069:[C8H8NO]+;135.0443:[C8H5O2+H]+H+ UHFFFAOYSA PUYOAVGNCWPANW 150.3142376737137 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;94.0408_9.6;94.0733_8.1;95.0492_65.4;104.0571_21.0;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0;111.0215_4.2;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7 18 33 49713 49713_CNP0329660 0.552850487006685
0.5835000056512444 InChI=1S/C11H15NO2/c1-11(2)8-6-10(14)9(13)5-7(8)3-4-12-11/h5-6,12-14H,3-4H2,1-2H3 1572.0;2120.0;1877.0;1977.0;1877.0;1934.0;1877.0;1572.0;1629.0;1056.0;1156.0;1672.0;1256.0;1977.0;1213.0;1877.0;1113.0;753.0;1672.0 2 57.0331:[c][c][c][O];65.0388:[C][C][c][c][c];77.0377:[C][C]c([c])[c][c];78.0446:[C][C]c([c])[c][c];93.0699:[C][C][c][c][C]([C])[C];94.0408:[C][C][c][c][c][c][O];94.0733:[C]1[C][c][c][C]([C])[N]1;95.0492:[c]([c][c][O])[C]([C])[C];105.0445:c1([C])[c][c]c([c][c]1)[O];106.0477:c1([C])[c][c]c([c][c]1)[O];106.0742:[C]1[C][c]c([c])[C]([C])[N]1;107.0501:c1([C])[c][c]c([c][c]1)[O];121.0418:[C]([C]c([c])[c][c][c][O])[N];121.0647:[C][C]c1[c][c]c([c][c]1)[O];122.0681:[C]([C]c([c])[c][c][c][O])[N];134.069:[C]([C]c1[c][c]c([c][c]1)[O])[N];135.0443:[C][C]c1[c]c(c([c][c]1)[O])[O];138.091:[C]([C])[N]C([C])([C])[c][c][c][O];139.0944:[C]([C])[N]C([C])([C])[c][c][c][O] 193.11027872 CNP0393324 C11H15NO2 57.0331:[C3H2O+2H]+H+;65.0388:[C5H5]+;77.0377:[C6H6-H]+;78.0446:[C6H6]+;93.0699:[C7H10-H]+;94.0408:[C6H6O]+;94.0733:[C6H8N]+;95.0492:[C6H8O-H]+;105.0445:[C7H4O]+H+;106.0477:[C7H4O+H]+H+;106.0742:[C7H9N-H]+;107.0501:[C7H4O+2H]+H+;121.0418:[C7H8NO-H]+;121.0647:[C8H6O+2H]+H+;122.0681:[C7H8NO]+;134.069:[C8H6NO+H]+H+;135.0443:[C8H8O2-H]+;138.091:[C8H13NO-H]+;139.0944:[C8H13NO]+ UHFFFAOYSA IBDAFHGSTAPEBA 149.08709932254467 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;93.0699_30.8;94.0408_9.6;94.0733_8.1;95.0492_65.4;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 19 33 49713 49713_CNP0393324 0.6635880780243959
0.5784903095914015 InChI=1S/C11H15NO2/c1-12(2,3)10(11(13)14)9-7-5-4-6-8-9/h4-8,10H,1-3H3 1584.0;1224.0;348.0;348.0;1729.0;653.0;853.0;865.0;708.0;305.0;753.0;1584.0 2 65.0388:[c]([c][c][c])[c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;91.0541:[c]1[c][c][c]c([c]1)[C];93.0699:[c]1[c][c][c]c([c]1)[C];100.0763:[C]([C][N+]([C])([C])[C])=O;103.0541:C([C][N+]([C])[C])(=O)[O-];111.0215:[C]([c])(C(=O)[O-])[N+]([C])[C];121.0647:[c]1[c][c][c]c([c]1)[C][C]=O;135.0443:[c]1[c][c][c]c([c]1)[C]C(=O)[O-];138.091:[c]([c])[c][C]([C]=O)[N+]([C])([C])[C];139.0944:[c]([c])[c][C]([C]=O)[N+]([C])([C])[C] 193.11027872 CNP0077842 C11H15NO2 65.0388:[C5H5]+;77.0377:[C6H5]+;78.0446:[C6H5]+H+;91.0541:[C7H6]+H+;93.0699:[C7H6+2H]+H+;100.0763:[C5H10NO]+;103.0541:[C4H7NO2+H]+H+;111.0215:[C5H7NO2-2H]+;121.0647:[C8H6O+2H]+H+;135.0443:[C8H6O2]+H+;138.091:[C8H12NO]+;139.0944:[C8H12NO]+H+ UHFFFAOYSA ULHLQCLIZGYXEV 147.8070975285156 65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;93.0699_30.8;100.0763_5.3;103.0541_90.0;111.0215_4.2;121.0647_999.0;135.0443_24.7;138.091_28.4;139.0944_5.9 12 33 49713 49713_CNP0077842 0.5932630305760604
0.5028148624109369 InChI=1S/C11H15NO2/c1-12-7-2-3-8(12)11-9(13)4-5-14-10(11)6-7/h7-8H,2-6H2,1H3 808.0;708.0;1416.0;1404.0;1416.0;1713.0;1213.0;1013.0;1113.0;1406.0;1013.0;1013.0;1406.0;708.0 2 57.0331:[C][C][C]=O;94.0408:[C][C]C([C]=[C][C])=O;94.0733:[C]1[C][C]=[C][C]N1[C];95.0492:[C][C]C([C]=[C][C])=O;100.0763:[C]([C][C]O[C])[N][C];104.0571:[C]1[C][C]2[C][C]=[C][C]1[N]2;106.0742:[C]1[C][C]2[C][C]=[C][C]1[N]2;121.0418:[C]1[C][C]2[C]C(=[C][C]1[N]2)[O];121.0647:[C]1[C][C][C]C(=[C][C]1)O[C];122.0681:[C]1[C][C]2[C]C(=[C][C]1[N]2)[O];134.069:[C]1[C][C]2[C][C]=C([C]1[N]2)[C]=O;135.0443:[C]1[C]C(C([C])=C([C][C])O1)=O;138.091:[C]1[C][C]2[C]C(=[C][C]1N2[C])[O];139.0944:[C]1[C][C]2[C]C(=[C][C]1N2[C])[O] 193.11027872 CNP0127102 C11H15NO2 57.0331:[C3H4O]+H+;94.0408:[C6H6O]+;94.0733:[C6H7N]+H+;95.0492:[C6H6O]+H+;100.0763:[C5H8NO+H]+H+;104.0571:[C7H8N-2H]+;106.0742:[C7H8N]+;121.0418:[C7H8NO-H]+;121.0647:[C8H10O-H]+;122.0681:[C7H8NO]+;134.069:[C8H8NO]+;135.0443:[C8H8O2-H]+;138.091:[C8H11NO]+H+;139.0944:[C8H11NO+H]+H+ UHFFFAOYSA JTCWBJMAKITHOO 128.4716514260262 57.0331_7.2;94.0408_9.6;94.0733_8.1;95.0492_65.4;100.0763_5.3;104.0571_21.0;106.0742_9.5;121.0418_6.3;121.0647_999.0;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 14 33 49713 49713_CNP0127102 0.5042445765915737
0.4829153288955575 InChI=1S/C11H15NO2/c1-11(2,14)8-12-10(13)9-6-4-3-5-7-9/h3-7,14H,8H2,1-2H3,(H,12,13) 1784.0;753.0;1224.0;348.0;348.0;1837.0;1937.0;808.0;796.0;765.0;713.0;613.0;613.0;1772.0;305.0;405.0;348.0;1684.0 2 57.0331:[C]([C])([C])[O];65.0388:[c]([c][c][c])[c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;94.0408:[c]([c])c([c][c])[C][O];95.0492:[c]([c])c([c][c])[C][O];100.0763:C([C])([C])([C]N=[C])[O];103.0541:[C]([C])([C]N=[C][O])[O];104.0571:[c]1[c][c][c]c([c]1)[C]=[N];105.0445:[c]1[c][c][c]c([c]1)[C][O];106.0477:[c]1[c][c][c]c([c]1)[C][O];107.0501:[c]1[c][c][c]c([c]1)[C][O];111.0215:C([c])(=N[C][C]([C])[O])[O];121.0418:[c]1[c][c][c]c([c]1)C(=[N])[O];122.0681:[c]1[c][c][c]c([c]1)C(=[N])[O];134.069:[c]1[c][c][c]c([c]1)C(=N[C])[O];138.091:[c]([c])[c][C]=N[C]C([C])([C])[O];139.0944:[c]([c])[c][C]=N[C]C([C])([C])[O] 193.11027872 CNP0165578 C11H15NO2 57.0331:[C3H6O-H]+;65.0388:[C5H5]+;77.0377:[C6H5]+;78.0446:[C6H5]+H+;94.0408:[C6H5O]+H+;95.0492:[C6H5O+H]+H+;100.0763:[C5H8NO+H]+H+;103.0541:[C4H7NO2+H]+H+;104.0571:[C7H4N+H]+H+;105.0445:[C7H6O-H]+;106.0477:[C7H6O]+;107.0501:[C7H6O]+H+;111.0215:[C5H7NO2-2H]+;121.0418:[C7H6NO]+H+;122.0681:[C7H6NO+H]+H+;134.069:[C8H8NO]+;138.091:[C8H10NO+H]+H+;139.0944:[C8H10NO+2H]+H+ UHFFFAOYSA AXNCKQLSNLIGOA 123.38722348952864 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;94.0408_9.6;95.0492_65.4;100.0763_5.3;103.0541_90.0;104.0571_21.0;105.0445_135.7;106.0477_11.8;107.0501_16.0;111.0215_4.2;121.0418_6.3;122.0681_87.6;134.069_7.9;138.091_28.4;139.0944_5.9 18 33 49713 49713_CNP0165578 0.5184312300386759
0.4387351458664968 InChI=1S/C11H15NO2/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h3-7,10H,2,8,12H2,1H3 1967.0;1091.0;1224.0;348.0;348.0;348.0;448.0;1572.0;1784.0;1091.0;348.0;753.0;1672.0;1684.0;1684.0;1584.0;765.0;1729.0;1784.0 2 57.0331:[C]([C])O[C];65.0388:[c]([c][c][c])[c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;91.0541:[c]1[c][c][c]c([c]1)[C];93.0699:[c]1[c][c][c]c([c]1)[C];94.0733:[c]([c])c([c])[C][C][N];97.0066:[c][C][C](C(=O)[O])[N];100.0763:[C]([C])O[C][C]([C])[N];103.0541:[C]([C])OC([C][N])=O;104.0571:[c]1[c][c][c]c([c]1)[C][C];106.0742:[c]([c])c([c][c])[C][C][N];111.0215:[c]([c])[C][C](C(=O)[O])[N];121.0418:[c]([c])c([c])[C][C]([C]=O)[N];122.0681:[c]([c])c([c])[C][C]([C]=O)[N];134.069:[c]1[c][c][c]c([c]1)[C][C][C]=O;135.0443:[C]([C])OC([C][C][c][c][c])=O;138.091:[c]([c])c([c][c])[C][C]([C]=O)[N];139.0944:[C]([C])O[C][C]([C][c][c][c])[N] 193.11027872 CNP0259364 C11H15NO2 57.0331:[C3H5O]+;65.0388:[C5H5]+;77.0377:[C6H5]+;78.0446:[C6H5]+H+;91.0541:[C7H7]+;93.0699:[C7H7+H]+H+;94.0733:[C6H8N]+;97.0066:[C4H5NO2-2H]+;100.0763:[C5H10NO]+;103.0541:[C4H8NO2]+H+;104.0571:[C8H6+H]+H+;106.0742:[C7H9N-H]+;111.0215:[C5H6NO2-H]+;121.0418:[C7H8NO-H]+;122.0681:[C7H8NO]+;134.069:[C9H8O+H]+H+;135.0443:[C8H9O2-2H]+;138.091:[C8H9NO+2H]+H+;139.0944:[C8H12NO]+H+ UHFFFAOYSA CJGXMNONHNZEQQ 112.09897109612832 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0733_8.1;97.0066_4.9;100.0763_5.3;103.0541_90.0;104.0571_21.0;106.0742_9.5;111.0215_4.2;121.0418_6.3;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 19 33 49713 49713_CNP0259364 0.5737681841157602
0.4344127678767373 InChI=1S/C11H15NO2/c1-12(2)10(11(13)14)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,14) 1784.0;1224.0;348.0;348.0;348.0;448.0;1672.0;808.0;348.0;653.0;753.0;1729.0;1784.0;1684.0;1048.0;1629.0;1684.0 2 65.0388:[c]([c][c][c])[c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;91.0541:[c]1[c][c][c]c([c]1)[C];93.0699:[c]1[c][c][c]c([c]1)[C];94.0733:[c]([c])[C][C]N([C])[C];100.0763:[C]([C])([C]=O)N([C])[C];103.0541:C([C]N([C])[C])(=O)[O];104.0571:[c]1[c][c][c]c([c]1)[C][C];106.0742:[c]1[c][c][c]c([c]1)[C][C];111.0215:[c][C][C](C(=O)[O])[N][C];121.0418:[c]([c])[C][C]([C]=O)N([C])[C];122.0681:[c]([c])[C][C]([C]=O)N([C])[C];134.069:[c]1[c][c][c]c([c]1)[C][C][C][O];135.0443:[c]([c])c([c][c])[C][C]C(=O)[O];138.091:[c]([c])[c][C][C]([C]=O)N([C])[C];139.0944:[c]([c])[c][C][C]([C]=O)N([C])[C] 193.11027872 CNP0141586 C11H15NO2 65.0388:[C5H5]+;77.0377:[C6H5]+;78.0446:[C6H5]+H+;91.0541:[C7H7]+;93.0699:[C7H7+H]+H+;94.0733:[C6H9N-H]+;100.0763:[C5H8NO+H]+H+;103.0541:[C4H8NO2]+H+;104.0571:[C8H8]+;106.0742:[C8H8+H]+H+;111.0215:[C5H7NO2-2H]+;121.0418:[C7H9NO-2H]+;122.0681:[C7H9NO-H]+;134.069:[C9H9O]+H+;135.0443:[C8H8O2-H]+;138.091:[C8H10NO+H]+H+;139.0944:[C8H10NO+2H]+H+ UHFFFAOYSA HOGIQTACRLIOHC 110.99458242358727 65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0733_8.1;100.0763_5.3;103.0541_90.0;104.0571_21.0;106.0742_9.5;111.0215_4.2;121.0418_6.3;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 17 33 49713 49713_CNP0141586 0.6016205665346464
0.4290764028881221 InChI=1S/C11H15NO2/c1-12-10(11(13)14-2)8-9-6-4-3-5-7-9/h3-7,10,12H,8H2,1-2H3 1967.0;1224.0;348.0;348.0;348.0;448.0;1672.0;1091.0;348.0;653.0;853.0;1729.0;1684.0;1584.0;1684.0;1629.0;1784.0 2 65.0388:[c]([c][c][c])[c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;91.0541:[c]1[c][c][c]c([c]1)[C];93.0699:[c]1[c][c][c]c([c]1)[C];94.0733:[c]([c])[c][C][C][N][C];100.0763:[C]([C])([C]O[C])[N][C];103.0541:C([C][N][C])(=O)O[C];104.0571:[c]1[c][c][c]c([c]1)[C][C];106.0742:[c]1[c][c][c]c([c]1)[C][C];111.0215:[c][C][C](C(=O)O[C])[N];121.0418:[c]([c])[c][C][C]([C]=O)[N][C];122.0681:[c]([c])[c][C][C]([C]=O)[N][C];134.069:[c]([c])c([c])[C][C]([C]=O)[N][C];135.0443:[c]([c])c([c])[C][C]C(=O)O[C];138.091:[c]([c])c([c])[C][C]([C]=O)[N][C];139.0944:[c]([c])[c][C][C]([C]O[C])[N][C] 193.11027872 CNP0040111 C11H15NO2 65.0388:[C5H5]+;77.0377:[C6H5]+;78.0446:[C6H5]+H+;91.0541:[C7H7]+;93.0699:[C7H7+H]+H+;94.0733:[C6H9N-H]+;100.0763:[C5H10NO]+;103.0541:[C4H8NO2]+H+;104.0571:[C8H7]+H+;106.0742:[C8H7+2H]+H+;111.0215:[C5H7NO2-2H]+;121.0418:[C7H8NO-H]+;122.0681:[C7H8NO]+;134.069:[C8H9NO-H]+;135.0443:[C8H8O2-H]+;138.091:[C8H9NO+2H]+H+;139.0944:[C8H12NO]+H+ UHFFFAOYSA VJXKYPIBDBDIJL 109.63111512388936 65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0733_8.1;100.0763_5.3;103.0541_90.0;104.0571_21.0;106.0742_9.5;111.0215_4.2;121.0418_6.3;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 17 33 49713 49713_CNP0040111 0.5637300053691624
0.4274695556844642 InChI=1S/C11H15NO2/c1-2-14-11(13)12-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,12,13) 1784.0;1073.0;1224.0;348.0;348.0;348.0;448.0;1629.0;1784.0;808.0;348.0;405.0;305.0;1684.0;1684.0;1584.0;1684.0;1684.0 2 57.0331:[C]([C])O[C];65.0388:[c]([c][c][c])[c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;91.0541:[c]1[c][c][c]c([c]1)[C];93.0699:[c]1[c][c][c]c([c]1)[C];94.0733:[c]([c])c([c][c])[C][C];97.0066:[C]([C][c])N=C([O])[O];100.0763:[C]([C])O[C]=N[C][C];103.0541:[C]([C])OC(=N[C])[O];104.0571:[c]1[c][c][c]c([c]1)[C][C];106.0742:[c]1[c][c][c]c([c]1)[C][C];111.0215:[C]([C][c][c])N=C([O])[O];121.0418:[c]([c])c([c])[C][C]N=[C][O];122.0681:[c]([c])c([c])[C][C]N=[C][O];134.069:[c]([c])c([c][c])[C][C]N=[C][O];138.091:[C]([C])O[C]=N[C][C][c][c][c];139.0944:[C]([C])O[C]=N[C][C][c][c][c] 193.11027872 CNP0190638 C11H15NO2 57.0331:[C3H3O+H]+H+;65.0388:[C5H5]+;77.0377:[C6H5]+;78.0446:[C6H5]+H+;91.0541:[C7H7]+;93.0699:[C7H7+H]+H+;94.0733:[C7H8+H]+H+;97.0066:[C4H5NO2-2H]+;100.0763:[C5H8NO+H]+H+;103.0541:[C4H8NO2]+H+;104.0571:[C8H9-H]+;106.0742:[C8H9]+H+;111.0215:[C5H6NO2-H]+;121.0418:[C7H8NO-H]+;122.0681:[C7H8NO]+;134.069:[C8H9NO-H]+;138.091:[C8H10NO+H]+H+;139.0944:[C8H10NO+2H]+H+ UHFFFAOYSA WXDDBYFBIIAYSM 109.22055782084269 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0733_8.1;97.0066_4.9;100.0763_5.3;103.0541_90.0;104.0571_21.0;106.0742_9.5;111.0215_4.2;121.0418_6.3;122.0681_87.6;134.069_7.9;138.091_28.4;139.0944_5.9 18 33 49713 49713_CNP0190638 0.5979619671287476
0.3990802397802333 InChI=1S/C11H15NO2/c1-9(11(13)14-2)12-8-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3 1967.0;865.0;1224.0;348.0;348.0;305.0;405.0;1529.0;1091.0;305.0;305.0;1772.0;1684.0;1584.0;1684.0;1784.0 2 57.0331:[C]([C])[C]=O;65.0388:[c]([c][c][c])[c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;91.0541:[c]1[c][c][c]c([c]1)[C];93.0699:[c]1[c][c][c]c([c]1)[C];94.0733:[c]([c])c([c][c])[C][N];100.0763:[C]([C])([C]O[C])[N][C];103.0541:[C]([C])(C(=O)O[C])[N];106.0742:[c]1[c][c][c]c([c]1)[C][N];111.0215:[c][C][N][C]C(=O)O[C];121.0418:[c]([c])[c][C][N][C]([C])[C]=O;122.0681:[c]([c])[c][C][N][C]([C])[C]=O;134.069:[c]([c])c([c])[C][N][C]([C])[C]=O;138.091:[c]([c])c([c])[C][N][C]([C])[C]=O;139.0944:[c]([c])[c][C][N][C]([C])[C]O[C] 193.11027872 CNP0313908 C11H15NO2 57.0331:[C3H2O+2H]+H+;65.0388:[C5H5]+;77.0377:[C6H5]+;78.0446:[C6H5]+H+;91.0541:[C7H7]+;93.0699:[C7H7+H]+H+;94.0733:[C6H7N]+H+;100.0763:[C5H10NO]+;103.0541:[C4H8NO2]+H+;106.0742:[C7H8N]+;111.0215:[C5H7NO2-2H]+;121.0418:[C7H8NO-H]+;122.0681:[C7H8NO]+;134.069:[C8H9NO-H]+;138.091:[C8H9NO+2H]+H+;139.0944:[C8H12NO]+H+ UHFFFAOYSA HIVDOHPKFIBYPZ 101.9669490480556 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0733_8.1;100.0763_5.3;103.0541_90.0;106.0742_9.5;111.0215_4.2;121.0418_6.3;122.0681_87.6;134.069_7.9;138.091_28.4;139.0944_5.9 16 33 49713 49713_CNP0313908 0.4920679921867767
0.3857564591209697 InChI=1S/C11H15NO2/c1-12(2)10(8-11(13)14)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,14) 1784.0;1224.0;348.0;348.0;653.0;853.0;1672.0;808.0;753.0;653.0;753.0;1729.0;1784.0;1684.0;1048.0;1629.0;1684.0 2 65.0388:[c]([c][c][c])[c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;91.0541:[c]1[c][c][c]c([c]1)[C];93.0699:[c]1[c][c][c]c([c]1)[C];94.0733:[c]([c])[c][C]N([C])[C];100.0763:[C]([C][C]=O)N([C])[C];103.0541:[C]([C]C(=O)[O])[N][C];104.0571:[c]1[c][c][c]c([c]1)[C][C];106.0742:[c]1[c][c][c]c([c]1)[C][C];111.0215:[C]([C]C(=O)[O])([c])[N][C];121.0418:[c]([c])[C]([C][C]=O)N([C])[C];122.0681:[c]([c])[C]([C][C]=O)N([C])[C];134.069:[c]1[c][c][c]c([c]1)[C][C][C][O];135.0443:[c]([c])c([c][c])[C][C]C(=O)[O];138.091:[c]([c])[c][C]([C][C]=O)N([C])[C];139.0944:[c]([c])[c][C]([C][C]=O)N([C])[C] 193.11027872 CNP0196266 C11H15NO2 65.0388:[C5H5]+;77.0377:[C6H5]+;78.0446:[C6H5]+H+;91.0541:[C7H6]+H+;93.0699:[C7H6+2H]+H+;94.0733:[C6H9N-H]+;100.0763:[C5H8NO+H]+H+;103.0541:[C4H7NO2+H]+H+;104.0571:[C8H8]+;106.0742:[C8H8+H]+H+;111.0215:[C5H7NO2-2H]+;121.0418:[C7H9NO-2H]+;122.0681:[C7H9NO-H]+;134.069:[C9H9O]+H+;135.0443:[C8H8O2-H]+;138.091:[C8H10NO+H]+H+;139.0944:[C8H10NO+2H]+H+ UHFFFAOYSA JTKDHNKYUPVADI 98.56265806046184 65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0733_8.1;100.0763_5.3;103.0541_90.0;104.0571_21.0;106.0742_9.5;111.0215_4.2;121.0418_6.3;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 17 33 49713 49713_CNP0196266 0.5176542909386984
0.3790463213383607 InChI=1S/C11H15NO2/c1-9(12-11(13)8-14-2)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,12,13) 1784.0;1073.0;1224.0;348.0;348.0;653.0;853.0;1629.0;808.0;796.0;405.0;305.0;1772.0;1672.0;1572.0;696.0;1684.0 2 57.0331:[C][C]O[C];65.0388:[c]([c][c][c])[c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;91.0541:[c]1[c][c][c]c([c]1)[C];93.0699:[c]1[c][c][c]c([c]1)[C];94.0733:[c]([c])c([c][c])[C][C];100.0763:[C]([C])N=[C][C]O[C];103.0541:C([C]O[C])(=N[C])[O];104.0571:[c]1[c][c][c]c([c]1)[C][C];106.0742:[c]1[c][c][c]c([c]1)[C][C];111.0215:[c][C]N=C([C]O[C])[O];121.0418:[c]([c])c([c])[C]([C])N=[C][O];122.0681:[c]([c])c([c])[C]([C])N=[C][O];134.069:[c]1[c][c][c]c([c]1)[C]N=[C][O];138.091:[c]([c])[c][C]([C])N=[C][C]O[C];139.0944:[c]([c])[c][C]([C])N=[C][C]O[C] 193.11027872 CNP0417882 C11H15NO2 57.0331:[C3H3O+H]+H+;65.0388:[C5H5]+;77.0377:[C6H5]+;78.0446:[C6H5]+H+;91.0541:[C7H6]+H+;93.0699:[C7H6+2H]+H+;94.0733:[C7H8+H]+H+;100.0763:[C5H8NO+H]+H+;103.0541:[C4H7NO2+H]+H+;104.0571:[C8H9-H]+;106.0742:[C8H9]+H+;111.0215:[C5H7NO2-2H]+;121.0418:[C7H8NO-H]+;122.0681:[C7H8NO]+;134.069:[C8H7NO]+H+;138.091:[C8H10NO+H]+H+;139.0944:[C8H10NO+2H]+H+ UHFFFAOYSA LJEDIKNIRTZHGK 96.84818510694876 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0733_8.1;100.0763_5.3;103.0541_90.0;104.0571_21.0;106.0742_9.5;111.0215_4.2;121.0418_6.3;122.0681_87.6;134.069_7.9;138.091_28.4;139.0944_5.9 17 33 49713 49713_CNP0417882 0.5064169708820664
0.3535495886820523 InChI=1S/C11H15NO2/c1-7-10(8-4-5-8)14-9-3-2-6-12(9)11(7)13/h8-9H,2-6H2,1H3 917.0;1017.0;1056.0;1508.0;1408.0;1013.0;1508.0;808.0;1604.0;1465.0;1608.0;1915.0;765.0;1001.0;1418.0;1201.0;1268.0;1506.0;917.0 2 57.0331:[C]([C])[C]=O;65.0388:[C]1[C][C]1[C]=[C];91.0541:[C]1[C][C]1[C]=C([C])[C];93.0699:[C]1[C][C]1[C]=C([C])[C];94.0408:[C]1[C][C]1[C]=[C][C]=O;94.0733:[C]1[C][C]1[C]=C([C])[C];95.0492:[C]1[C][C]1C(=[C][C])[O];97.0066:[C]([C])(N([C])[C]=O)[O];100.0763:[C]1[C][C][N][C]1O[C];106.0477:[C]1[C][C]1C(=C([C])[C])[O];106.0742:[C]1[C][C]N([C]1)[C][C][C];107.0501:[C]1[C][C]1[C]=C([C])[C]=O;111.0215:C1([C])=[C]O[C][N]C1=O;121.0418:[C]1[C][C]1[C]=C([C])C([N])=O;122.0681:[C]1[C][C][N][C]1O[C]=[C][C];134.069:[C]1[C][C]N([C]1)C(C([C])=[C])=O;135.0443:[C]1[C][C]1C(=C([C])[C]=O)O[C];138.091:[C]1[C][C][N][C]1O[C][C]2[C][C]2;139.0944:[C]1[C][C][N][C]1O[C][C]2[C][C]2 193.11027872 CNP0077495 C11H15NO2 57.0331:[C3H3O+H]+H+;65.0388:[C5H5]+;91.0541:[C7H8-H]+;93.0699:[C7H8]+H+;94.0408:[C6H5O]+H+;94.0733:[C7H8+H]+H+;95.0492:[C6H8O-H]+;97.0066:[C4H5NO2-2H]+;100.0763:[C5H7NO+2H]+H+;106.0477:[C7H8O-2H]+;106.0742:[C7H10N-2H]+;107.0501:[C7H8O-H]+;111.0215:[C5H4NO2]+H+;121.0418:[C7H8NO-H]+;122.0681:[C7H10NO-2H]+;134.069:[C8H10NO-2H]+;135.0443:[C8H9O2-2H]+;138.091:[C8H12NO]+;139.0944:[C8H12NO]+H+ UHFFFAOYSA ILJXACFPEYTPJK 90.33364547178824 57.0331_7.2;65.0388_4.2;91.0541_103.6;93.0699_30.8;94.0408_9.6;94.0733_8.1;95.0492_65.4;97.0066_4.9;100.0763_5.3;106.0477_11.8;106.0742_9.5;107.0501_16.0;111.0215_4.2;121.0418_6.3;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 19 33 49713 49713_CNP0077495 0.45521426014167776
0.3292117253999733 InChI=1S/C11H15NO2/c1-3-14-10(13)11(2,12)9-7-5-4-6-8-9/h4-8H,3,12H2,1-2H3 1967.0;1091.0;1224.0;348.0;348.0;1572.0;1784.0;1091.0;653.0;653.0;696.0;1684.0;1684.0;1584.0;708.0;1729.0;1784.0 2 57.0331:[C]([C])O[C];65.0388:[c]([c][c][c])[c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;94.0733:[c]([c])c([c])[C]([C])[N];97.0066:C([C])([c])(C(=O)[O])[N];100.0763:[C]([C])O[C][C]([C])[N];103.0541:[c]1[c][c][c]c([c]1)[C][C];104.0571:[c]1[c][c][c]c([c]1)[C][C];106.0742:[c]1[c][c][c]c([c]1)[C][N];111.0215:[c]([c])C([C])(C(=O)[O])[N];121.0418:[c]([c])c([c])C([C])([C]=O)[N];122.0681:[c]([c])c([c])C([C])([C]=O)[N];134.069:[c]1[c][c][c]c([c]1)[C]([C]=O)[N];135.0443:[C]([C])OC([C]([C])[c][c][c])=O;138.091:[c]([c])c([c][c])C([C])([C]=O)[N];139.0944:[C]([C])O[C]C([C])([c][c][c])[N] 193.11027872 CNP0147920 C11H15NO2 57.0331:[C3H5O]+;65.0388:[C5H5]+;77.0377:[C6H5]+;78.0446:[C6H5]+H+;94.0733:[C6H8N]+;97.0066:[C4H5NO2-2H]+;100.0763:[C5H10NO]+;103.0541:[C8H7]+;104.0571:[C8H7]+H+;106.0742:[C7H7N]+H+;111.0215:[C5H6NO2-H]+;121.0418:[C7H8NO-H]+;122.0681:[C7H8NO]+;134.069:[C8H7NO]+H+;135.0443:[C8H9O2-2H]+;138.091:[C8H9NO+2H]+H+;139.0944:[C8H12NO]+H+ UHFFFAOYSA INIZIUDFZIBLPT 84.11520261781759 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;94.0733_8.1;97.0066_4.9;100.0763_5.3;103.0541_90.0;104.0571_21.0;106.0742_9.5;111.0215_4.2;121.0418_6.3;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 17 33 49713 49713_CNP0147920 0.49135680072944915
0.3167154256657126 InChI=1S/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14) 2167.0;1529.0;653.0;753.0;1784.0;853.0;2067.0;696.0;865.0;1048.0;796.0;1148.0;1529.0;865.0;1148.0;808.0 2 57.0331:[c]([c])[C][O];65.0388:[c]([c])[c][c][c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;94.0408:[c][c]c([c][c])[C]=O;94.0733:[c]1[c][c][c][c]c1[N];95.0492:[c][c]c([c][c])[C][O];104.0571:[c]1[c][c][c][c]c1[N][C];105.0445:[c]1[c]c([c][c][c]1)[C]=O;106.0477:[c]1[c]c([c][c][c]1)[C][O];106.0742:[c]1[c][c][c][c]c1[N][C];107.0501:[c]1[c]c([c][c][c]1)[C][O];111.0215:[c]([c][c]C([O])=O)[c][N];121.0418:[c]1[c]c([c][c]c1[N])[C]=O;122.0681:[c]1[c]c([c][c]c1[N])[C][O];134.069:[c]1[c]c([c][c]c1[N][C])[C]=O 193.11027872 CNP0071066 C11H15NO2 57.0331:[C3H2O+2H]+H+;65.0388:[C5H4]+H+;77.0377:[C6H4]+H+;78.0446:[C6H4+H]+H+;94.0408:[C6H3O+2H]+H+;94.0733:[C6H5N+2H]+H+;95.0492:[C6H5O+H]+H+;104.0571:[C7H6N]+;105.0445:[C7H2O+2H]+H+;106.0477:[C7H5O]+H+;106.0742:[C7H6N+H]+H+;107.0501:[C7H5O+H]+H+;111.0215:[C5H4NO2]+H+;121.0418:[C7H4NO+2H]+H+;122.0681:[C7H6NO+H]+H+;134.069:[C8H6NO+H]+H+ UHFFFAOYSA YCCRFDDXAVMSLM 80.9223370452343 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;94.0408_9.6;94.0733_8.1;95.0492_65.4;104.0571_21.0;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0;111.0215_4.2;121.0418_6.3;122.0681_87.6;134.069_7.9 16 33 49713 49713_CNP0071066 0.4626806495430141
0.3148266544751883 InChI=1S/C11H15NO2/c1-2-14-8-9-5-6-10-11(13)4-3-7-12(9)10/h5-6H,2-4,7-8H2,1H3 796.0;696.0;1013.0;1573.0;1144.0;1573.0;1921.0;1244.0;1044.0;1630.0;1001.0;753.0;348.0;2122.0;696.0 2 57.0331:[C]([C])[C]=O;78.0446:[c]1[c]c([C])n[c]1;94.0408:[C]([C])C([c][c][c])=O;94.0733:[c]1[c][c]n([C][C])[c]1;95.0492:[C]([C])C([c][c][c])=O;100.0763:[C]([C])O[C][c]n[C];104.0571:[C][C][C]n1[c][c][c][c]1;106.0742:[C][C][C]n1[c][c][c][c]1;107.0501:[C]([C][C])C([c][c][c])=O;121.0418:[C]([C])C(c1[c][c][c]n1)=O;122.0681:[C]([C])O[C]c1[c][c][c]n1;134.069:[C]1[C][C]n2[c][c][c]c2C1=O;135.0443:[C]([C])O[C][c][c][c][c][C]=O;138.091:[C]([C])O[C]c1[c][c][c]n1[C];139.0944:[C]([C])O[C]c1[c][c][c]n1[C] 193.11027872 CNP0215954 C11H15NO2 57.0331:[C3H4O]+H+;78.0446:[C5H4N]+;94.0408:[C6H6O]+;94.0733:[C6H6N+H]+H+;95.0492:[C6H6O]+H+;100.0763:[C5H9NO]+H+;104.0571:[C7H8N-2H]+;106.0742:[C7H8N]+;107.0501:[C7H8O-H]+;121.0418:[C7H6NO]+H+;122.0681:[C7H9NO-H]+;134.069:[C8H8NO]+;135.0443:[C8H9O2-2H]+;138.091:[C8H11NO]+H+;139.0944:[C8H11NO+H]+H+ UHFFFAOYSA BOZPTHCSOXMEHQ 80.4397467875616 57.0331_7.2;78.0446_6.4;94.0408_9.6;94.0733_8.1;95.0492_65.4;100.0763_5.3;104.0571_21.0;106.0742_9.5;107.0501_16.0;121.0418_6.3;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 15 33 49713 49713_CNP0215954 0.4471481914640844
0.2971600621047738 InChI=1S/C11H15NO2/c1-8-5-4-6-9(2)11(8)12-10(13)7-14-3/h4-6H,7H2,1-3H3,(H,12,13) 1784.0;1073.0;1324.0;1629.0;1529.0;653.0;853.0;1224.0;405.0;305.0;1672.0;1572.0;1572.0;696.0;1684.0 2 57.0331:[C][C]O[C];65.0388:[c][c][c][c][C];77.0377:[c][c][c]c([C])[c];78.0446:[c][c][c]c([C])[c];91.0541:[c]1[c][c]c([C])[c][c]1;93.0699:[c]1[c][c]c([C])[c][c]1;94.0733:[c]([c][c][c][C])[c][C];104.0571:[c]1[c][c]c([C])[c]c1[C];106.0742:[c]1[c][c]c([C])[c]c1[C];111.0215:C([C]O[C])(=N[c][c])[O];121.0418:[c][c][c]c([C])[c]N=[C][O];122.0681:c([C])([c])c([c][C])N=[C][O];134.069:[c]1[c][c]c([C])c([c]1)N=[C][O];138.091:[c]([C])c([c][C])N=[C][C]O[C];139.0944:[c]([C])c([c][C])N=[C][C]O[C] 193.11027872 CNP0317973 C11H15NO2 57.0331:[C3H3O+H]+H+;65.0388:[C5H6-H]+;77.0377:[C6H6-H]+;78.0446:[C6H6]+;91.0541:[C7H6]+H+;93.0699:[C7H6+2H]+H+;94.0733:[C7H9]+H+;104.0571:[C8H9-H]+;106.0742:[C8H9]+H+;111.0215:[C5H6NO2-H]+;121.0418:[C7H7NO]+;122.0681:[C7H8NO]+;134.069:[C8H7NO]+H+;138.091:[C8H10NO+H]+H+;139.0944:[C8H10NO+2H]+H+ UHFFFAOYSA OXXYGGDIKKXTFB 75.9258462118808 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0733_8.1;104.0571_21.0;106.0742_9.5;111.0215_4.2;121.0418_6.3;122.0681_87.6;134.069_7.9;138.091_28.4;139.0944_5.9 15 33 49713 49713_CNP0317973 0.45121122868030644
0.2904064628802343 InChI=1S/C11H15NO2/c1-3-4-5-9-6-7-10(12-8-9)11(13)14-2/h6-8H,3-5H2,1-2H3 2068.0;1573.0;1773.0;696.0;1773.0;1573.0;896.0;1324.0;796.0;696.0;1224.0;908.0;1191.0;808.0;1674.0;1784.0 2 57.0331:[C]([c])O[C];65.0388:[c][c]c([C])[c];77.0377:[C]([C])c([c][c])[c];78.0446:[c]1[c][c][c]n[c]1;91.0541:[C]([C])[C]c([c][c])[c];93.0699:[C]([C])[C]c([c][c])[c];94.0733:[c]1[c]c([C])[c]n[c]1;97.0066:C([c]n[c])(=O)O[C];104.0571:[C]([C])c1[c][c][c]n[c]1;106.0742:[C]([C])c1[c][c][c]n[c]1;111.0215:c([c])(C(=O)O[C])n[c];121.0418:[c]1[c]c([C])[c]nc1[C]=O;122.0681:[c]1[c][c][c]nc1[C]O[C];134.069:[C]([C])c1[c][c]c([C]=O)n[c]1;135.0443:[c]([c]c([C])[c])[c]C(=O)O[C];138.091:[C]([C])[C][C][c][c]n[c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
0.2898789033975415 InChI=1S/C11H15NO2/c1-4-14-11(13)12-10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3,(H,12,13) 973.0;1324.0;1629.0;1529.0;653.0;853.0;1224.0;1584.0;405.0;305.0;1572.0;1584.0;1584.0;708.0;1784.0 2 57.0331:[C]([C])O[C];65.0388:[c][c]c([C])[c];77.0377:[c]([c])[c]c([C])[c];78.0446:[c]([c])[c]c([C])[c];91.0541:[c]1[c][c][c]c([C])[c]1;93.0699:[c]1[c][c][c]c([C])[c]1;94.0733:[c][c]c([C])[c][c][C];97.0066:[c]([c])[c]N=C([O])[O];104.0571:[c]1[c]c([C])[c]c([C])[c]1;106.0742:[c]1[c]c([C])[c]c([C])[c]1;111.0215:[c]([c])[c]N=C([O])O[C];121.0418:[c]([c])c(c([C])[c])N=[C][O];122.0681:[C]([C])O[C]=Nc([c])[c][C];134.069:[c]1[c][c][c]c([C])c1N=[C][O];138.091:[c]([C])[c]c([C])c([c])N=[C][O] 193.11027872 CNP0033142 C11H15NO2 57.0331:[C3H4O]+H+;65.0388:[C5H6-H]+;77.0377:[C6H6-H]+;78.0446:[C6H6]+;91.0541:[C7H6]+H+;93.0699:[C7H6+2H]+H+;94.0733:[C7H9]+H+;97.0066:[C4H3NO2]+;104.0571:[C8H9-H]+;106.0742:[C8H9]+H+;111.0215:[C5H5NO2]+;121.0418:[C7H7NO]+;122.0681:[C7H8NO]+;134.069:[C8H7NO]+H+;138.091:[C8H9NO+2H]+H+ UHFFFAOYSA DCVORZHXEUBUSJ 74.06547462515425 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;91.0541_103.6;93.0699_30.8;94.0733_8.1;97.0066_4.9;104.0571_21.0;106.0742_9.5;111.0215_4.2;121.0418_6.3;122.0681_87.6;134.069_7.9;138.091_28.4 15 33 49713 49713_CNP0033142 0.45037100350459586
0.2778965455134968 InChI=1S/C11H15NO2/c1-6-10(8(3)13)5-11(9(4)14)7(2)12-6/h12H,5H2,1-4H3 960.0;1060.0;1496.0;1596.0;1408.0;753.0;1465.0;796.0;1365.0;1465.0;1365.0;796.0;1365.0;896.0 2 57.0331:C([C])([C])=O;65.0388:[C]([C])=[C][C][C];78.0446:[C]([C])=C([C])[C][C];94.0733:C([C])(=[C][C])[N][C][C];95.0492:[C]([C])=C([C])C([C])=O;106.0477:[C]([C])=[C][C][C]C([C])=O;106.0742:C1([C])=[C][C][C]=C([C])[N]1;107.0501:[C]([C])=[C][C][C]C([C])=O;121.0418:C([C])(=[C][C][C]C([C])=O)[N];122.0681:C([C])(=[C][C][C]C([C])=O)[N];134.069:C1([C])=C([C][C]=[C][N]1)C([C])=O;135.0443:C([C])(C([C][C]C([C])=O)=[C])=O;138.091:C1([C])=C([C][C]=[C][N]1)C([C])=O;139.0944:[C]([C])[N]C([C])=C([C])C([C])=O 193.11027872 CNP0025807 C11H15NO2 57.0331:[C3H3O+H]+H+;65.0388:[C5H6-H]+;78.0446:[C6H8-2H]+;94.0733:[C6H9N-H]+;95.0492:[C6H8O-H]+;106.0477:[C7H8O-2H]+;106.0742:[C7H9N-H]+;107.0501:[C7H8O-H]+;121.0418:[C7H9NO-2H]+;122.0681:[C7H9NO-H]+;134.069:[C8H9NO-H]+;135.0443:[C8H8O2-H]+;138.091:[C8H9NO+2H]+H+;139.0944:[C8H12NO]+H+ UHFFFAOYSA SLZAMKNXRDJWLA 71.00392370368849 57.0331_7.2;65.0388_4.2;78.0446_6.4;94.0733_8.1;95.0492_65.4;106.0477_11.8;106.0742_9.5;107.0501_16.0;121.0418_6.3;122.0681_87.6;134.069_7.9;135.0443_24.7;138.091_28.4;139.0944_5.9 14 33 49713 49713_CNP0025807 0.4304727073557035
0.1902627883000075 InChI=1S/C11H15NO2/c1-3-12(4-2)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14) 765.0;865.0;2167.0;1629.0;1529.0;653.0;1148.0;753.0;1784.0;1529.0;2067.0 2 57.0331:[c]([c])[C][O];65.0388:[c]([c])[c][c][c];77.0377:[c]1[c][c][c][c][c]1;78.0446:[c]1[c][c][c][c][c]1;94.0408:[c][c]c([c][c])[C]=O;94.0733:[C]([C])[N]c([c])[c][c];95.0492:[c][c]c([c][c])[C][O];105.0445:[c]1[c]c([c][c][c]1)[C]=O;106.0477:[c]1[c]c([c][c][c]1)[C]=O;106.0742:[C]([C])[N]c([c][c])[c][c];107.0501:[c]1[c]c([c][c][c]1)[C][O] 193.11027872 CNP0071035 C11H15NO2 57.0331:[C3H2O+2H]+H+;65.0388:[C5H4]+H+;77.0377:[C6H4]+H+;78.0446:[C6H4+H]+H+;94.0408:[C6H3O+2H]+H+;94.0733:[C6H8N]+;95.0492:[C6H5O+H]+H+;105.0445:[C7H3O+H]+H+;106.0477:[C7H3O+2H]+H+;106.0742:[C7H9N-H]+;107.0501:[C7H5O+H]+H+ UHFFFAOYSA LNYTUARMNSFFBE 48.61307102303884 57.0331_7.2;65.0388_4.2;77.0377_50.6;78.0446_6.4;94.0408_9.6;94.0733_8.1;95.0492_65.4;105.0445_135.7;106.0477_11.8;106.0742_9.5;107.0501_16.0 11 33 49713 49713_CNP0071035 0.4253521634614116
1.0 InChI=1S/C35H58O10/c1-4-5-6-13-16-31-34(43)23-30(40)21-28(38)19-26(36)18-27(37)20-29(39)22-33(42)24(2)15-12-10-8-7-9-11-14-17-32(41)25(3)45-35(31)44/h7-12,14-15,17,25-34,36-43H,4-6,13,16,18-23H2,1-3H3 696.0;1156.0;696.0;1056.0;708.0;796.0;696.0;796.0;960.0;960.0;696.0;796.0;1044.0;1044.0;1044.0;696.0;1044.0;1044.0;1044.0;796.0;1044.0;1044.0;796.0;1044.0;1044.0;1044.0;1044.0;1044.0;796.0;1044.0;1044.0;1044.0;1044.0;796.0;1044.0;1044.0;1044.0;1044.0;696.0;348.0;348.0;348.0;696.0 2 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0.6904091713791609 InChI=1S/C40H52N3O4/c1-28(23-29-7-3-2-4-8-29)31-9-5-10-32(15-14-31)38(46)27-36(44)16-12-30-13-17-37(45)39(24-30)47-22-19-34(25-35-11-6-20-42-35)33-18-21-43-40(41)26-33/h2-4,6-8,11,13,17-18,20-21,24,26,28,31-32,34,36,38,44-46H,5,9-10,12,14-16,19,22-23,25,27H2,1H3,(H2,41,43)/q-1 696.0;1584.0;696.0;908.0;1572.0;796.0;896.0;1201.0;1101.0;1201.0;1101.0;958.0;2648.0;1477.0;958.0;1113.0;1477.0;1213.0;1113.0;970.0;1672.0;896.0;796.0;696.0;796.0;796.0;696.0;696.0;696.0;708.0;696.0;708.0;1056.0;1256.0;1549.0;1449.0;1549.0;753.0 2 45.0344:[C]([C])[O];83.0107:c([c])(c([c])[O])[O];89.0591:[C]([C])([C][C][O])[O];111.0412:[c]1[c][c][c]c(c1[O])[O];126.0663:[C]([C][c][c][c][c][O])[C][O];133.0856:[c]1[c]c([c]c(=[N])n1)[C]([C])[C];139.0772:[c]1[c]c([C])[c]c(c1[O])O[C];141.054:[c]1[c][c][n-]c1[C][C]c([c][c])[c];142.0581:[c]1[c][c][n-]c1[C][C]c([c][c])[c];155.0682:[c]1[c][c][n-]c1[C][C]([C])c([c][c])[c];156.0767:[c]1[c][c][n-]c1[C][C]([C])c([c][c])[c];170.0915:[c]1[c][c][n-]c1[C][C]c([c][c])[c]c=[N];171.0621:[c]1[c][c][n-]c1[C][C]([C][C]O[c])[c][c];172.066:[c]1[c][c][n-]c1[C][C]([C][C][O])[c][c][c];184.1053:[c]1[c][c][n-]c1[C][C]([C])c([c][c])[c]c=[N];186.086:[c]1[c][c][n-]c1[C][C]([C][C][O])c([c][c])[c];199.095:[c]1[c][c][n-]c1[C][C]([C][C][O])c([c])[c]c=[N];200.1018:[c]1[c][c][n-]c1[C][C]([C][C][O])c([c][c][n])[c];201.1035:[c]1[c][c][n-]c1[C][C]([C][C][O])c([c][c][n])[c];214.1184:[c]1[c][c][n-]c1[C][C]([C][C][O])c([c][c])[c]c=[N];215.0908:[c]1[c][c][n-]c1[C][C][C][C]Oc([c])c([c][c])[O];227.126:[C]([C]c1[c][c]c(c([c]1)O[C])[O])[C]([C][C][O])[O];230.1143:[c]1[c][c][n-]c1[C][C][C][C]Oc2[c][c][c][c]c2[O];243.1206:[c]1[c][c][n-]c1[C][C][C][C]Oc2[c]c([C])[c][c]c2[O];244.1286:[c]1[c][c][n-]c1[C][C][C][C]Oc2[c]c([C])[c][c]c2[O];258.1457:[c]1[c]c([C])[c]c(c1[O])O[C][C][C]c2[c][c]nc([c]2)=[N];271.1548:[c]1[c]c([C])[c]c(c1[O])O[C][C][C]([C])c2[c][c]nc([c]2)=[N];287.1462:[c]1[c][c][n-]c1[C][C][C][C]Oc2[c]c([C][C][C][O])[c][c]c2[O];301.1605:[C]([C]c1[c][c]c(c([c]1)O[C][C][C]c2[c][c]nc([c]2)=[N])[O])[C][O];303.1429:[c]1[c][c][n-]c1[C][C]([C][C]Oc2[c][c][c][c][c]2)c3[c][c]nc([c]3)=[N];315.1781:[C]([C]c1[c][c]c(c([c]1)O[C][C][C]c2[c][c]nc([c]2)=[N])[O])[C]([C])[O];375.2013:[c]1[c][c][n-]c1[C][C]([C][C]Oc2[c]c([C][C][C][C])[c][c]c2[O])c3[c][c]nc([c]3)=[N];419.222:[c]1[c][c][n-]c1[C][C]([C][C]Oc2[c]c([C][C][C][C][C]([C])[O])[c][c]c2[O])c3[c][c]nc([c]3)=[N];463.2979:[C]([C])[C]([C])[C]([C][C][C][C]c1[c][c]c(c([c]1)O[C][C][C]([C]c2[c][c][c][n-]2)c3[c][c]nc([c]3)=[N])[O])[O];553.2991:[c]1[c][c][c]c([c]1)[C][C]([C])[C][C][C][C][C]([C][C]([C][C]c2[c][c]c(c([c]2)O[C][C][C]([C]c3[c][c][c][n-]3)[c][c]c=[N])[O])[O])[O];554.3035:[c]1[c][c][c]c([c]1)[C][C]([C])[C][C][C][C][C]([C][C]([C][C]c2[c][c]c(c([c]2)O[C][C][C]([C]c3[c][c][c][n-]3)[c][c]c=[N])[O])[O])[O];567.3127:[c]1[c][c][c]c([c]1)[C][C]([C])[C]([C])[C][C][C][C]([C][C]([C][C]c2[c][c]c(c([c]2)O[C][C][C]([C]c3[c][c][c][n-]3)[c][c]c=[N])[O])[O])[O];595.3672:[c]1[c][c][c]c([c]1)[C][C]([C])[C]2[C][C][C][C]([C][C]2)[C]([C][C]([C][C]c3[c][c]c(c([c]3)O[C][C][C]([C]c4[c][c][c][n-]4)c([c][c])[c])[O])[O])[O] 638.39633072391 CNP0023814 C40H52N3O4- 45.0344:[C2H4O]+H+;83.0107:[C4H3O2]+;89.0591:[C4H8O2]+H+;111.0412:[C6H4O2+2H]+H+;126.0663:[C7H9O2]+H+;133.0856:[C8H10N2-H]+;139.0772:[C8H8O2+2H]+H+;141.054:[C10H9N-2H]+;142.0581:[C10H9N-H]+;155.0682:[C11H11N-2H]+;156.0767:[C11H11N-H]+;170.0915:[C11H10N2]+;171.0621:[C11H11NO-2H]+;172.066:[C11H12NO-2H]+;184.1053:[C12H12N2]+;186.086:[C12H13NO-H]+;199.095:[C12H13N2O-2H]+;200.1018:[C12H14N2O-2H]+;201.1035:[C12H14N2O-H]+;214.1184:[C13H14N2O]+;215.0908:[C13H14NO2-H]+;227.126:[C12H16O4+2H]+H+;230.1143:[C14H14NO2+H]+H+;243.1206:[C15H16NO2]+H+;244.1286:[C15H16NO2+H]+H+;258.1457:[C15H16N2O2+H]+H+;271.1548:[C16H18N2O2]+H+;287.1462:[C17H20NO3]+H+;301.1605:[C17H20N2O3]+H+;303.1429:[C19H17N3O]+;315.1781:[C18H22N2O3]+H+;375.2013:[C23H25N3O2]+;419.222:[C25H28N3O3]+H+;463.2979:[C28H34N3O3+2H]+H+;553.2991:[C35H43N2O4-2H]+;554.3035:[C35H43N2O4-H]+;567.3127:[C36H45N2O4-2H]+;595.3672:[C39H50NO4-H]+ UHFFFAOYSA HTMMQQPXNUFRME 557.8753273483931 45.0344_111.0;83.0107_111.0;89.0591_113.8;111.0412_388.5;126.0663_161.0;133.0856_99.9;139.0772_86.0;141.054_91.6;142.0581_169.3;155.0682_388.5;156.0767_238.7;170.0915_277.5;171.0621_333.0;172.066_88.8;184.1053_102.7;186.086_804.8;199.095_499.5;200.1018_499.5;201.1035_152.6;214.1184_305.3;215.0908_333.0;227.126_94.4;230.1143_174.8;243.1206_210.9;244.1286_161.0;258.1457_122.1;271.1548_149.9;287.1462_527.3;301.1605_130.4;303.1429_238.7;315.1781_169.3;375.2013_277.5;419.222_86.0;463.2979_113.8;553.2991_999.0;554.3035_388.5;567.3127_138.8;595.3672_111.0 38 46 179 179_CNP0023814 0.7238148566316881
0.6590865624595984 InChI=1S/C42H54O5/c1-26(2)9-8-10-27(3)35-17-18-36-34-15-13-28-23-30(19-21-41(28,4)37(34)20-22-42(35,36)5)46-39(43)25-45-29-14-16-32-31-11-6-7-12-33(31)40(44)47-38(32)24-29/h6-7,11-14,16,24,26-27,30,34-37H,8-10,15,17-23,25H2,1-5H3 920.0;1244.0;1256.0;1256.0;1604.0;1604.0;1308.0;1256.0;1056.0;1920.0;2020.0;348.0;2020.0;348.0;2120.0;348.0;1420.0;1056.0;1256.0 2 45.0344:[C]([C])=O;83.0107:[C]([C])([C])O[C]=O;111.0412:[C][C][C]([C])OC([C])=O;127.0384:[C][C][C]([C])OC([C][O])=O;139.0772:[C]1[C][C]([C][C][C]1[C])O[C]=O;141.054:[C][C][C]OC([C]O[c][c])=O;142.0581:[C][C][C]OC([C]O[c][c])=O;155.0682:[c][c][c]O[C]C(=O)O[C]([C])[C];156.0767:[c][c][c]O[C]C(=O)O[C]([C])[C];170.0915:[C]1[C][C]([C][C][C]1[C])OC([C][O])=O;184.1053:[C]1[C][C]([C]C(=[C])[C]1[C])OC([C][O])=O;375.2013:[c]1[c][c]c(c2[c][c]c([c][c]2)O[C]C(=O)O[C]3[C][C]C4([C])C(=[C][C][C][C]4)[C]3)[c][c]1;391.194:[c]1[c][c]c(c2[c][c]c([c]c2o)O[C]C(=O)O[C]3[C][C]C4([C])C(=[C][C][C][C]4)[C]3)[c][c]1;419.222:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13)OC([C]Oc5[c][c][c]c([c]5)o)=O;463.2979:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C])OC([C]Oc5[c][c][c]c([c]5)o)=O;553.2991:[c]1[c][c]c2c3[c][c]c([c]c3oc(c2[c]1)=O)O[C]C(=O)O[C]4[C][C]C5([C])C(=[C][C][C]6[C]7[C][C][C]([C][C])C7([C])[C][C][C]65)[C]4;554.3035:[c]1[c][c]c2c3[c][c]c([c]c3oc(c2[c]1)=O)O[C]C(=O)O[C]4[C][C]C5([C])C(=[C][C][C]6[C]7[C][C][C]([C][C])C7([C])[C][C][C]65)[C]4;567.3127:[c]1[c][c]c2c3[c][c]c([c]c3oc(c2[c]1)=O)O[C]C(=O)O[C]4[C][C]C5([C])C(=[C][C][C]6[C]7[C][C][C]([C]([C])[C])C7([C])[C][C][C]65)[C]4;595.3672:[c]1[c][c]c(c2[c][c]c([c]c2o)O[C]C(=O)O[C]3[C][C]C4([C])C(=[C][C][C]5[C]6[C][C][C]([C]([C])[C][C][C][C][C])C6([C])[C][C][C]54)[C]3)[c][c]1 638.3971248280001 CNP0143935 C42H54O5 45.0344:[C2H2O+2H]+H+;83.0107:[C4H5O2-2H]+;111.0412:[C6H9O2-2H]+;127.0384:[C6H9O3-2H]+;139.0772:[C8H10O2]+H+;141.054:[C7H8O3]+H+;142.0581:[C7H8O3+H]+H+;155.0682:[C8H9O3+H]+H+;156.0767:[C8H9O3+2H]+H+;170.0915:[C9H12O3+H]+H+;184.1053:[C10H13O3+2H]+H+;375.2013:[C25H24O3+2H]+H+;391.194:[C25H24O4+2H]+H+;419.222:[C27H33O4-2H]+;463.2979:[C30H39O4]+;553.2991:[C36H41O5]+;554.3035:[C36H41O5]+H+;567.3127:[C37H43O5]+;595.3672:[C40H51O4]+ UHFFFAOYSA OIFDUXHQKJARTG 532.5655379817478 45.0344_111.0;83.0107_111.0;111.0412_388.5;127.0384_169.3;139.0772_86.0;141.054_91.6;142.0581_169.3;155.0682_388.5;156.0767_238.7;170.0915_277.5;184.1053_102.7;375.2013_277.5;391.194_247.0;419.222_86.0;463.2979_113.8;553.2991_999.0;554.3035_388.5;567.3127_138.8;595.3672_111.0 19 46 179 179_CNP0143935 0.7282475153066121
0.6523719663029982 InChI=1S/C40H51N3O4/c1-2-27-8-3-4-9-34(45)39-28(12-11-27)13-14-29(24-35(39)46)30-15-16-33(44)36(25-30)47-23-18-32(31-17-22-43-38(41)26-31)40(19-5-6-20-40)37-10-7-21-42-37/h7,10,13-17,21-22,25-29,32,34-35,39,42,44-46H,2-6,8-9,18-20,23-24H2,1H3,(H2,41,43)/p+1 696.0;1584.0;1492.0;908.0;1392.0;448.0;896.0;1244.0;1244.0;1056.0;1256.0;1477.0;1672.0;696.0;696.0;1144.0;1044.0;1044.0;1408.0;1201.0;1306.0;1656.0;1044.0;1101.0;796.0;696.0;796.0;653.0 2 45.0344:[C]([C])[O];83.0107:c([c])(c([c])[O])[O];89.0591:[C]([C])([C][C][O])[O];111.0412:[c]1[c][c][c]c(c1[O])[O];126.0663:[C]=[C][C][C]([C]([C])[O])[C][O];133.0856:[C]1[C][C][C]([C]1)c2[c][c][c]n2;139.0772:[c]1[c][c][c]c(c1[O])O[C][C];170.0915:[C]1[C][C]C([C]1)([C][c][c])c2[c][c][c]n2;184.1053:[C]1[C][C]C([C]1)([C]([C])[c][c])c2[c][c][c]n2;201.1035:[C]1=[C][C][C][C]([C][C]1c2[c][c]c([c][c]2)[O])[O];214.1184:[C]1[C][C]C([C]1)([C]([C][C][O])[c][c])c2[c][c][c]n2;227.126:[C]1[C][C]C([C]1)([C]([C][C][O])[c][c][c])c2[c][c][c]n2;230.1143:[c]([c])c(c([c])O[C][C][C]c1[c][c]nc([c]1)=[N+])[O];243.1206:[c]1[c][c][c]c(c1[O])O[C][C][C]c2[c][c]nc([c]2)=[N+];244.1286:[c]1[c][c][c]c(c1[O])O[C][C][C]c2[c][c]nc([c]2)=[N+];258.1457:[c]1[c]c([c]c(c1[O])O[C][C][C]c2[c][c]nc([c]2)=[N+])[C];271.1548:[c]1[c]c([c]c(c1[O])O[C][C][C]c2[c][c]nc([c]2)=[N+])[C][C];301.1605:[c]1[c]c([c]c(c1[O])O[C][C][C]c2[c][c]nc([c]2)=[N+])[C][C][C][O];315.1781:[c]1[c]c([c]c(c1[O])O[C][C][C]c2[c][c]nc([c]2)=[N+])[C]([C])[C][C][O];347.1665:[C]1[C][C]C([C]1)([C]([C][C]Oc2[c][c][c][c]c2[O])c([c][c][n])[c])c3[c][c][c]n3;375.2013:[C]1[C][C]C([C]1)([C]([C][C]Oc2[c]c([c][c]c2[O])[C])c([c][c])[c]c=[N+])c3[c][c][c]n3;391.194:[c]1[c][c]nc1[C][C]([C][C]Oc2[c]c([c][c]c2[O])[C]([C])[C][C][O])c3[c][c]nc([c]3)=[N+];419.222:[C]([C])[C]C#C[C]1[C]=[C][C]([C][C]([C]1)[O])c2[c][c]c(c([c]2)O[C][C][C]c3[c][c]nc([c]3)=[N+])[O];463.2979:[C]([C])[C]1[C][C][C][C][C]([C]2[C](C#C1)[C]=[C][C]([C][C]2[O])c3[c][c]c(c([c]3)O[C][C][C]c([c][c])[c])[O])[O];553.2991:[C]1[C][C]C([C]1)([C]([C][C]Oc2[c]c([c][c]c2[O])[C]3[C]=[C][C](C#[C])[C]([C]([C])[O])[C]([C]3)[O])c4[c][c]nc([c]4)=[N+])c5[c][c][c]n5;554.3035:[C]1[C][C]C([C]1)([C]([C][C]Oc2[c]c([c][c]c2[O])[C]3[C]=[C][C](C#[C])[C]([C]([C])[O])[C]([C]3)[O])c4[c][c]nc([c]4)=[N+])c5[c][c][c]n5;567.3127:[C]1[C][C]C([C]1)([C]([C][C]Oc2[c]c([c][c]c2[O])[C]3[C]=[C][C](C#[C])[C]([C]([C][C])[O])[C]([C]3)[O])c4[c][c]nc([c]4)=[N+])c5[c][c][c]n5;595.3672:[C]([C])[C]1[C][C][C][C][C]([C]2[C](C#C1)[C]=[C][C]([C][C]2[O])c3[c][c]c(c([c]3)O[C][C][C](c([c][c])[c])C4([C][C][C][C]4)c5[c][c][c]n5)[O])[O] 638.3952335640901 CNP0420098 C40H52N3O4+ 45.0344:[C2H4O]+H+;83.0107:[C4H3O2]+;89.0591:[C4H7O2+H]+H+;111.0412:[C6H4O2+2H]+H+;126.0663:[C7H10O2]+;133.0856:[C9H12N-H]+;139.0772:[C8H8O2+2H]+H+;170.0915:[C12H14N-2H]+;184.1053:[C13H16N-2H]+;201.1035:[C13H13O2]+;214.1184:[C14H18NO-2H]+;227.126:[C15H19NO-2H]+;230.1143:[C13H15N2O2-H]+;243.1206:[C14H15N2O2]+;244.1286:[C14H15N2O2]+H+;258.1457:[C15H16N2O2+H]+H+;271.1548:[C16H18N2O2]+H+;301.1605:[C17H20N2O3]+H+;315.1781:[C18H21N2O3+H]+H+;347.1665:[C22H25N2O2-2H]+;375.2013:[C24H27N2O2]+;391.194:[C23H25N3O3]+;419.222:[C26H30N2O3]+H+;463.2979:[C30H37O4+H]+H+;553.2991:[C34H40N3O4-H]+;554.3035:[C34H40N3O4]+;567.3127:[C35H42N3O4-H]+;595.3672:[C39H49NO4]+ UHFFFAOYSA FDHXLXZGCILWFL 527.1399039024774 45.0344_111.0;83.0107_111.0;89.0591_113.8;111.0412_388.5;126.0663_161.0;133.0856_99.9;139.0772_86.0;170.0915_277.5;184.1053_102.7;201.1035_152.6;214.1184_305.3;227.126_94.4;230.1143_174.8;243.1206_210.9;244.1286_161.0;258.1457_122.1;271.1548_149.9;301.1605_130.4;315.1781_169.3;347.1665_111.0;375.2013_277.5;391.194_247.0;419.222_86.0;463.2979_113.8;553.2991_999.0;554.3035_388.5;567.3127_138.8;595.3672_111.0 28 46 179 179_CNP0420098 0.7027455639396312
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0.5019047416899737 InChI=1S/C35H58O10/c1-30(2)11-12-35(43)19(13-30)18-7-8-23-31(3)14-20(38)28(45-29-27(42)26(41)25(40)21(16-36)44-29)32(4,17-37)22(31)9-10-33(23,5)34(18,6)15-24(35)39/h7,19-29,36-43H,8-17H2,1-6H3 696.0;1492.0;1268.0;1044.0;1156.0;796.0;1592.0;1044.0;1156.0;1244.0;796.0;696.0;796.0;1156.0;696.0;1156.0;1492.0 2 45.0344:[C]([C])[O];83.0107:[C]([C])[C]([C][O])[O];89.0591:[C]([C])([C][O])[C][O];126.0663:[C]([C][C]([C])[C])[C]([C][O])[O];133.0856:[C]([C])([C]([C]([C])[C][O])[O])[O];139.0772:[C]1[C][C]([C])[C][C]C1([C][O])[O];170.0915:[C]1([C][C]([C])[C]C([C])([C][O])[C]1[O])[O];184.1053:[C]1([C][C]([C])[C]([C])C([C])([C][O])[C]1[O])[O];271.1548:[C][C][C]1[C]([C])[C][C]([C](C1([C])[C][O])O[C]O[C][C][O])[O];301.1605:[C][C][C]1[C]([C])[C][C]([C](C1([C])[C][O])O[C]([C][O])O[C][C][O])[O];303.1429:[C]1([C][C]([C])[C]C([C])([C][O])[C]1O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];347.1665:[C]1([C][C]([C])[C]([C])C([C])([C][O])[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O];375.2013:[C]1([C]C([C])([C]([C])C([C])([C][O])[C]1O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[C][C])[O];553.2991:[C]1[C]=C2[C][C]([C]([C]C2([C])C3([C])[C][C][C]4C([C])([C][C]([C](C4([C])[C][O])O[C]5[C]([C]([C]([C]([C][O])O5)[O])[O])[O])[O])[C]13)[O])[O];554.3035:[C]1[C]=C2[C][C]([C]([C]C2([C])C3([C])[C][C][C]4C([C])([C][C]([C](C4([C])[C][O])O[C]5[C]([C]([C]([C]([C][O])O5)[O])[O])[O])[O])[C]13)[O])[O];567.3127:[C]1[C]=C2[C]C([C])([C]([C]C2([C])C3([C])[C][C][C]4C([C])([C][C]([C](C4([C])[C][O])O[C]5[C]([C]([C]([C]([C][O])O5)[O])[O])[O])[O])[C]13)[O])[O];595.3672:[C]1[C]=C2[C]3[C]C([C])([C])[C][C]C3([C]([C]C2([C])C4([C])[C][C][C]([C]([C])[C]14)C([C])([C][O])[C]O[C]5[C]([C]([C]([C]([C][O])O5)[O])[O])[O])[O])[O] 638.402998056 CNP0339809 C35H58O10 45.0344:[C2H4O]+H+;83.0107:[C4H5O2-2H]+;89.0591:[C4H7O2+H]+H+;126.0663:[C7H12O2-2H]+;133.0856:[C6H11O3+H]+H+;139.0772:[C8H13O2-2H]+;170.0915:[C9H15O3-H]+;184.1053:[C10H17O3-H]+;271.1548:[C14H24O5-H]+;301.1605:[C15H26O6-H]+;303.1429:[C14H23O7]+;347.1665:[C16H28O8-H]+;375.2013:[C18H31O8]+;553.2991:[C29H46O10-H]+;554.3035:[C29H46O10]+;567.3127:[C30H48O10-H]+;595.3672:[C33H54O9]+H+ UHFFFAOYSA KGZFFIGJCYCWIV 405.5569996393245 45.0344_111.0;83.0107_111.0;89.0591_113.8;126.0663_161.0;133.0856_99.9;139.0772_86.0;170.0915_277.5;184.1053_102.7;271.1548_149.9;301.1605_130.4;303.1429_238.7;347.1665_111.0;375.2013_277.5;553.2991_999.0;554.3035_388.5;567.3127_138.8;595.3672_111.0 17 46 179 179_CNP0339809 0.7254782838096467
0.4448714787198084 InChI=1S/C35H58O10/c1-18(20(3)16-36)8-9-19(2)26-27(39)28(40)31-34(26,5)13-11-25-33(4)12-10-21(14-22(33)23(37)15-35(25,31)41)45-32-30(43-7)29(42-6)24(38)17-44-32/h8-9,14,18-21,23-32,36-41H,10-13,15-17H2,1-7H3 696.0;1268.0;696.0;1244.0;1144.0;1268.0;708.0;1056.0;1856.0;920.0;1868.0;1768.0;1156.0;1056.0;1044.0;1056.0;1156.0;1056.0;1056.0;1320.0;1392.0;1044.0;1060.0;1392.0;1392.0;1244.0;1392.0;696.0;1392.0;1144.0;696.0;1392.0;696.0;1172.0;1256.0;708.0;696.0 2 45.0344:[C]([C])[O];83.0107:[C]([C][O])[C]O[C];89.0591:[C]([C]O[C])O[C];111.0412:[C]1([C][C]([C])[C][C]1[O])[O];126.0663:[C](=[C])[C]([C])[C][C]([C][O])[O];127.0384:[C]([C][O])[C]([C]O[C])O[C];133.0856:[C]([C])([C]([C]O[C])O[C])[O];139.0772:[C]1[C][C]([C]=C([C][O])[C]1[C])[O];141.054:[C]([C])([C])O[C]([C]O[C])O[C];142.0581:[C]1[C]O[C][C]([C]1O[C])O[C];155.0682:[C]([C])([C])O[C][C]([C]O[C])O[C];156.0767:[C]([C])([C])O[C][C]([C]O[C])O[C];171.0621:[C]([C])O[C]1[C]([C][C]([C]O1)[O])O[C];172.066:[C]([C])O[C]1[C]([C][C]([C]O1)[O])O[C];184.1053:[C]1[C][C][C]([C]2[C]([C]([C]C12[C])[O])[O])[O];186.086:[C]([C])O[C]1[C]([C]([C][C]O1)O[C])O[C];199.095:[C][C][C]O[C]1[C]([C]([C][C]O1)O[C])O[C];200.1018:[C][C][C]O[C]1[C]([C]([C][C]O1)O[C])O[C];201.1035:[C][C][C]O[C]1[C]([C]([C][C]O1)O[C])O[C];214.1184:[C][C][C]([C])O[C]1[C]([C]([C][C]O1)O[C])O[C];215.0908:[C]([C]=[C])O[C]1[C]([C]([C]([C]O1)[O])O[C])O[C];227.126:[C]1[C][C]C([C][C][O])([C]2[C]([C]([C]C12[C])[O])[O])[O];230.1143:[C][C][C]([C])O[C]1[C]([C]([C]([C]O1)[O])O[C])O[C];243.1206:[C][C][C]([C]=[C])O[C]1[C]([C]([C]([C]O1)[O])O[C])O[C];244.1286:[C][C][C]([C]=[C])O[C]1[C]([C]([C]([C]O1)[O])O[C])O[C];258.1457:[C]1[C][C]([C]=[C][C]1)O[C]2[C]([C]([C]([C]O2)[O])O[C])O[C];259.1124:[C]([C])([C]=[C][C][O])O[C]1[C]([C]([C]([C]O1)[O])O[C])O[C];271.1548:[C]1[C][C]([C]=[C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])O[C])O[C];274.1399:[C]([C])([C]=[C][C]([C])[O])O[C]1[C]([C]([C]([C]O1)[O])O[C])O[C];287.1462:[C]1[C][C]([C]=C([C][O])[C]1)O[C]2[C]([C]([C]([C]O2)[O])O[C])O[C];301.1605:[C]1[C][C]([C]=C([C][O])[C]1[C])O[C]2[C]([C]([C]([C]O2)[O])O[C])O[C];303.1429:[C]([C])([C]=[C][C]([C][C][O])[O])O[C]1[C]([C]([C]([C]O1)[O])O[C])O[C];315.1781:[C]1[C][C]([C]=C([C]([C])[O])[C]1[C])O[C]2[C]([C]([C]([C]O2)[O])O[C])O[C];375.2013:[C]1[C][C]([C]=C2[C]([C]C3([C]([C][C]C4([C])[C]([C]([C])[C])[C]([C]([C]43)[O])[O])C12[C])[O])[O])[O];419.222:[C]1[C][C]([C]=C2[C]([C]C3([C]([C][C][C]([C])[C]3[C][O])C12[C])[O])[O])O[C]4[C]([C][C]([C]O4)[O])O[C];463.2979:[C](=[C][C][C]([C])[C][O])[C]([C])[C]1[C]([C]([C]2C1([C])[C][C][C]3C4([C])[C][C][C]([C]=C4[C]([C]C32[O])[O])[O])[O])[O];595.3672:[C](=[C][C]([C])[C]([C])[C][O])[C]([C])[C]1[C]([C]([C]2C1([C])[C][C][C](C3([C])[C][C][C]([C]=[C]3)O[C]4[C]([C]([C]([C]O4)[O])O[C])O[C])[C]2[O])[O])[O] 638.4029980559999 CNP0283329 C35H58O10 45.0344:[C2H4O]+H+;83.0107:[C4H5O2-2H]+;89.0591:[C4H8O2]+H+;111.0412:[C6H9O2-2H]+;126.0663:[C7H11O2-H]+;127.0384:[C6H9O3-2H]+;133.0856:[C6H12O3]+H+;139.0772:[C8H11O2]+;141.054:[C7H11O3-2H]+;142.0581:[C7H12O3-2H]+;155.0682:[C8H13O3-2H]+;156.0767:[C8H13O3-H]+;171.0621:[C8H12O4-H]+;172.066:[C8H12O4]+;184.1053:[C10H15O3]+H+;186.086:[C9H14O4]+;199.095:[C10H16O4-H]+;200.1018:[C10H16O4]+;201.1035:[C10H16O4]+H+;214.1184:[C11H17O4]+H+;215.0908:[C10H15O5]+;227.126:[C12H19O4]+;230.1143:[C11H19O5-H]+;243.1206:[C12H19O5]+;244.1286:[C12H19O5]+H+;258.1457:[C13H19O5+2H]+H+;259.1124:[C12H19O6]+;271.1548:[C14H22O5]+H+;274.1399:[C13H21O6]+H+;287.1462:[C14H21O6+H]+H+;301.1605:[C15H24O6]+H+;303.1429:[C14H22O7]+H+;315.1781:[C16H26O6]+H+;375.2013:[C22H33O5-2H]+;419.222:[C23H33O7-2H]+;463.2979:[C27H42O6]+H+;595.3672:[C33H54O9]+H+ UHFFFAOYSA YWXXKOHUAPFMIJ 359.4720813499724 45.0344_111.0;83.0107_111.0;89.0591_113.8;111.0412_388.5;126.0663_161.0;127.0384_169.3;133.0856_99.9;139.0772_86.0;141.054_91.6;142.0581_169.3;155.0682_388.5;156.0767_238.7;171.0621_333.0;172.066_88.8;184.1053_102.7;186.086_804.8;199.095_499.5;200.1018_499.5;201.1035_152.6;214.1184_305.3;215.0908_333.0;227.126_94.4;230.1143_174.8;243.1206_210.9;244.1286_161.0;258.1457_122.1;259.1124_119.3;271.1548_149.9;274.1399_102.7;287.1462_527.3;301.1605_130.4;303.1429_238.7;315.1781_169.3;375.2013_277.5;419.222_86.0;463.2979_113.8;595.3672_111.0 37 46 179 179_CNP0283329 0.6920104397666256
0.4302090824956215 InChI=1S/C39H58O5S/c1-25(2)29-16-21-39(24-43-45(41,42)28-12-10-26(3)11-13-28)23-22-37(8)30(34(29)39)14-15-32-36(7)19-18-33(44-27(4)40)35(5,6)31(36)17-20-38(32,37)9/h10-13,29-34H,1,14-24H2,2-9H3 460.0;1244.0;1318.0;1244.0;1044.0;1144.0;696.0;1492.0;1244.0;1144.0;1244.0;360.0;1070.0 2 45.0344:[C]([C])=O;83.0107:[C][C][C]O[C]=O;111.0412:[C]([C])([C]([C])[C])O[C]=O;126.0663:[C][C][C]([C]([C])[C])O[C]=O;139.0772:[C]([C][C]OC([C])=O)[C]([C])[C];172.066:[c]1[c]c([C])[c][c]c1S(=O)O[C];303.1429:[c]1[c]c([C])[c][c]c1S(=O)O[C]C2([C][C][C](C(=[C])[C])[C]2)[C][C];347.1665:[c]1[c]c([C])[c][c]c1S(=O)(=O)O[C]C23[C][C][C][C]3[C]([C][C])[C]([C])[C][C]2;375.2013:[c]1[c]c([C])[c][c]c1S(=O)(=O)O[C]C23[C][C][C](C(=[C])[C])[C]3[C]([C])[C]([C])[C][C]2;553.2991:[c]1[c]c([C])[c][c]c1S(=O)(=O)O[C]C23[C][C][C][C]3[C]4[C][C][C]5C([C])([C][C][C]OC([C])=O)[C][C][C]C5([C])C4([C])[C][C]2;554.3035:[c]1[c]c([C])[c][c]c1S(=O)(=O)O[C]C23[C][C][C][C]3[C]4[C][C][C]5C([C])([C][C][C]OC([C])=O)[C][C][C]C5([C])C4([C])[C][C]2;567.3127:[c]1[c][c][c][c]c1S(=O)(=O)O[C]C2([C][C])[C][C]C3([C])[C]([C][C][C]4C5([C])[C][C][C](C([C])([C])[C]5[C][C]C43[C])OC([C])=O)[C]2;595.3672:[c]1[c]c([C])[c][c]c1S(=O)(=O)O[C]C23[C][C][C](C(=[C])[C])[C]3[C]4[C][C][C]5C6([C])[C][C][C](C([C])([C])[C]6[C][C]C5([C])C4([C])[C][C]2)[O] 638.400495956 CNP0373921 C39H58O5S 45.0344:[C2H3O+H]+H+;83.0107:[C4H5O2-2H]+;111.0412:[C6H9O2-2H]+;126.0663:[C7H11O2-H]+;139.0772:[C8H12O2-H]+;172.066:[C8H9O2S+2H]+H+;303.1429:[C18H24O2S-H]+;347.1665:[C20H27O3S]+;375.2013:[C22H30O3S]+H+;553.2991:[C33H47O5S-2H]+;554.3035:[C33H47O5S-H]+;567.3127:[C34H49O5S-2H]+;595.3672:[C37H55O4S]+ UHFFFAOYSA BALGDULYYHOAJB 347.6243402822514 45.0344_111.0;83.0107_111.0;111.0412_388.5;126.0663_161.0;139.0772_86.0;172.066_88.8;303.1429_238.7;347.1665_111.0;375.2013_277.5;553.2991_999.0;554.3035_388.5;567.3127_138.8;595.3672_111.0 13 46 179 179_CNP0373921 0.6093047267879413
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0.3539159077972367 InChI=1S/C35H58O10/c1-18(2)20(9-13-36)7-6-19(3)28-26(39)15-22-23-16-25(38)24-14-21(44-32-31(42)30(41)29(40)27(17-37)45-32)8-10-34(24,5)35(23,43)12-11-33(22,28)4/h9,16,18-19,21-22,24-32,36-43H,6-8,10-15,17H2,1-5H3 612.0;1056.0;1420.0;1268.0;796.0;1604.0;1592.0;1492.0;1392.0;1256.0;1592.0;1256.0;1156.0;1044.0;612.0;1156.0;1144.0;1244.0;1256.0;1044.0;1604.0;696.0 2 45.0344:[C]([C])[O];83.0107:[C]([C])[C]([C][O])[O];89.0591:[C]([C])O[C][C][O];111.0412:[C]([C][C][O])[C]=[C][C][O];133.0856:[C]([C])([C])O[C]O[C][C][O];139.0772:[C]1[C][C]([C][C]([C][O])[C]1[C])[O];215.0908:[C][C][C]([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];243.1206:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];244.1286:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];258.1457:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];259.1124:[C]1[C][C]([C][C][C]1)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];271.1548:[C]1[C][C]([C][C]2[C]([C]=[C]C([C])(C12[C])[O])[O])O[C]([C][O])[O];274.1399:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];287.1462:[C]1[C][C]([C][C]([C][O])[C]1[C])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];301.1605:[C]1[C][C]([C][C]([C]([C])[O])[C]1[C])O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O];303.1429:[C]1[C][C]([C][C]([C][O])[C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];315.1781:[C]1[C][C]([C][C]2[C]([C]=[C]C([C])(C12[C])[O])[O])O[C]([C][O])O[C][C][O];347.1665:[C]([C])([C][C]([C][O])C([C])([C])[C]([C])[O])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];375.2013:[C]1[C][C]([C][C]2[C]([C]=C3[C]4[C][C]([C]([C][C])C4([C])[C][C]C3(C12[C])[O])[O])[O])O[C][O];463.2979:[C]([C][C]([C])[C]1[C]([C][C]2C3=[C][C]([C]4[C][C]([C][C]C4([C])C3([C][C]C21[C])[O])O[C][O])[O])[O])[C]=[C][C][O];567.3127:[C]([C][C]([C])[C]1[C]([C][C]2C3=[C][C]([C]([C][C]O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[C]([C])C3([C][C]C21[C])[O])[O])[O])[C]=[C][C][O];595.3672:[C]([C][C]([C])[C]1[C]([C][C]2C3=[C][C]([C]4[C][C]([C][C]C4([C])C3([C][C]C21[C])[O])O[C]5[C]([C]([C]([C]([C][O])O5)[O])[O])[O])[O])[O])[C][C]([C])[C] 638.4029980559999 CNP0120021 C35H58O10 45.0344:[C2H4O]+H+;83.0107:[C4H5O2-2H]+;89.0591:[C4H6O2+2H]+H+;111.0412:[C6H8O2-H]+;133.0856:[C6H10O3+2H]+H+;139.0772:[C8H13O2-2H]+;215.0908:[C10H16O5-H]+;243.1206:[C12H17O5+H]+H+;244.1286:[C12H17O5+2H]+H+;258.1457:[C13H19O5+2H]+H+;259.1124:[C12H19O6]+;271.1548:[C14H20O5+2H]+H+;274.1399:[C13H22O6]+;287.1462:[C14H22O6]+H+;301.1605:[C15H23O6+H]+H+;303.1429:[C14H24O7-H]+;315.1781:[C16H24O6+2H]+H+;347.1665:[C16H27O8]+;375.2013:[C22H33O5-2H]+;463.2979:[C27H41O6+H]+H+;567.3127:[C30H47O10]+;595.3672:[C33H54O9]+H+ UHFFFAOYSA HLUGGAAVAIGWSP 285.9767238053619 45.0344_111.0;83.0107_111.0;89.0591_113.8;111.0412_388.5;133.0856_99.9;139.0772_86.0;215.0908_333.0;243.1206_210.9;244.1286_161.0;258.1457_122.1;259.1124_119.3;271.1548_149.9;274.1399_102.7;287.1462_527.3;301.1605_130.4;303.1429_238.7;315.1781_169.3;347.1665_111.0;375.2013_277.5;463.2979_113.8;567.3127_138.8;595.3672_111.0 22 46 179 179_CNP0120021 0.6528705531585849
0.3318481956933815 InChI=1S/C35H58O10/c1-18-28(36)26(40-6)17-27(42-18)44-20(3)35(39)15-12-25-23-9-8-21-16-22(10-13-33(21,4)24(23)11-14-34(25,35)5)45-32-30(38)31(41-7)29(37)19(2)43-32/h8-9,18-32,36-39H,10-17H2,1-7H3 696.0;1256.0;696.0;1268.0;920.0;1268.0;708.0;1256.0;920.0;908.0;808.0;808.0;1156.0;896.0;1404.0;1056.0;1156.0;1056.0;1056.0;1056.0;1244.0;1156.0;1144.0;1392.0;1308.0;1044.0;796.0;1244.0;708.0;696.0 2 45.0344:O([C])[C];83.0107:[C]([C])([C][O])O[C];89.0591:[C]([C])([C][O])O[C];111.0412:[C]([C])[C][C]([C][O])O[C];126.0663:[C]1([C])[C][C]([C][C]O1)O[C];127.0384:[C]([C])([C][C]([C][O])O[C])[O];133.0856:[C]([C])([C]([C]([C])O[C])[O])[O];139.0772:[C]1[C][C][C]([C])C1([C]([C])[O])[O];142.0581:[C]1([C])[C][C]([C][C](O1)[O])O[C];155.0682:[C]1([C])[C]([C][C][C](O1)O[C][C])[O];156.0767:[C]1([C])[C]([C][C][C](O1)O[C][C])[O];170.0915:[C]1([C])[C][C]([C][C](O1)O[C][C])O[C];171.0621:[C]1([C])[C]([C][C]([C](O1)O[C][C])[O])[O];172.066:[C]([C])O[C]1[C][C]([C]([C]O1)[O])O[C];184.1053:[C]1[C][C]C([C])([C])C1([C]([C])O[C][O])[O];186.086:[C]1([C])[C]([C][C]([C](O1)O[C]([C])[C])[O])[O];199.095:[C]1([C])[C][C]([C]([C](O1)O[C]([C])[C])[O])O[C];200.1018:[C]1([C])[C][C]([C]([C](O1)O[C]([C])[C])[O])O[C];201.1035:[C]1([C])[C][C]([C]([C](O1)O[C]([C])[C])[O])O[C];214.1184:[C]1([C])[C][C]([C][C](O1)O[C]([C])[C]([C])[O])O[C];215.0908:[C][C][C]([C])O[C]1[C]([C]([C]([C]O1)[O])O[C])[O];227.126:[C]([C])[C]([C]([C])O[C]1[C][C]([C][C]([C])O1)O[C])[O];230.1143:[C]([C])[C]([C]([C])O[C]1[C][C]([C]([C]O1)[O])O[C])[O];243.1206:[C]=[C][C][C][C]O[C]1[C]([C]([C]([C]([C])O1)[O])O[C])[O];244.1286:[C]1([C])[C]([C]([C]([C](O1)O[C]([C])[C][C][C])[O])O[C])[O];258.1457:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])O[C])[O];271.1548:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]([C])O2)[O])O[C])[O];375.2013:[C]1=[C][C]2[C][C]([C][C]C2([C])[C]3[C][C][C]([C])[C][C]13)O[C]4[C]([C]([C]([C]O4)[O])O[C])[O];463.2979:[C]1=[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C]([C])O[C]5[C][C]([C]([C]O5)[O])O[C])[O])[C]13)[O];595.3672:[C]1=[C][C]2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C]C4([C]([C])O[C]([C])O[C]([C])[C][O])[O])[C]13)O[C]5[C]([C]([C]([C]([C])O5)[O])O[C])[O] 638.402998056 CNP0195281 C35H58O10 45.0344:[C2H4O]+H+;83.0107:[C4H5O2-2H]+;89.0591:[C4H8O2]+H+;111.0412:[C6H9O2-2H]+;126.0663:[C7H12O2-2H]+;127.0384:[C6H9O3-2H]+;133.0856:[C6H12O3]+H+;139.0772:[C8H13O2-2H]+;142.0581:[C7H12O3-2H]+;155.0682:[C8H13O3-2H]+;156.0767:[C8H13O3-H]+;170.0915:[C9H15O3-H]+;171.0621:[C8H12O4-H]+;172.066:[C8H14O4-2H]+;184.1053:[C10H16O3]+;186.086:[C9H14O4]+;199.095:[C10H16O4-H]+;200.1018:[C10H16O4]+;201.1035:[C10H16O4]+H+;214.1184:[C11H18O4]+;215.0908:[C10H17O5-2H]+;227.126:[C12H20O4-H]+;230.1143:[C11H19O5-H]+;243.1206:[C12H19O5]+;244.1286:[C12H20O5]+;258.1457:[C13H21O5]+H+;271.1548:[C14H24O5-H]+;375.2013:[C22H33O5-2H]+;463.2979:[C27H42O6]+H+;595.3672:[C33H54O9]+H+ UHFFFAOYSA BBTWJGKAJNYIFM 268.1452223941397 45.0344_111.0;83.0107_111.0;89.0591_113.8;111.0412_388.5;126.0663_161.0;127.0384_169.3;133.0856_99.9;139.0772_86.0;142.0581_169.3;155.0682_388.5;156.0767_238.7;170.0915_277.5;171.0621_333.0;172.066_88.8;184.1053_102.7;186.086_804.8;199.095_499.5;200.1018_499.5;201.1035_152.6;214.1184_305.3;215.0908_333.0;227.126_94.4;230.1143_174.8;243.1206_210.9;244.1286_161.0;258.1457_122.1;271.1548_149.9;375.2013_277.5;463.2979_113.8;595.3672_111.0 30 46 179 179_CNP0195281 0.6400973417894058
0.2621953471933803 InChI=1S/C36H54N4O6/c1-31(2)27-14-19-35(7)28(12-10-23-24(13-18-34(23,35)6)36(8)20-16-30(46-36)32(3,4)41)33(27,5)17-15-29(31)38-37-25-11-9-22(39(42)43)21-26(25)40(44)45/h9,11,21,23-24,27-28,30,37,41H,10,12-20H2,1-8H3 696.0;1324.0;708.0;1303.0;1629.0;696.0;896.0;1592.0;1587.0;1244.0;2020.0;2120.0;2020.0;1756.0;2120.0;1492.0;796.0;2120.0 2 45.0344:[C]([C])[O];83.0107:c([c])([c])N(=O)=O;89.0591:C([C])([C])([C][O])[O];111.0412:[c]([c])[c]c([c])N(=O)=O;126.0663:[C]1[C][C]([C]([C])[O])O[C]1[C];127.0384:[c]([c])c(c([c])N(=O)=O)[N];139.0772:[C]1[C][C]([C]([C])[O])OC1([C])[C];141.054:[C][C][C]=N[N][c][c]N(=O)=O;142.0581:[C][C][C]=N[N][c][c]N(=O)=O;155.0682:[c]([c][N]N=[C][C]([C])[C])N(=O)=O;156.0767:[c]([c][N]N=[C][C]([C])[C])N(=O)=O;184.1053:[C][C]C([C]([C])[C])=N[N][c][c]N(=O)=O;303.1429:[c]1[c]c([c]c(c1[N]N=C2[C][C][C]([C])[C]C2([C])[C])N(=O)=O)N=O;347.1665:[c]1[c]c([c]c(c1[N]N=C2[C][C][C]([C])[C]([C][C])C2([C])[C])N(=O)=O)N(=O)=O;375.2013:[c]1[c]c([c]c(c1[N]N=C2[C][C]C([C])([C]C2([C])[C])[C][C]([C])[C])N(=O)=O)N(=O)=O;554.3035:[C]1[C][C]2[C]([C][C]C2([C])[C]([C])[C]1[C]([C])[C][C][C]=N[N]c([c])c([c]c([c])N(=O)=O)N(=O)=O)C3([C])[C][C][C](C([C])([C])[O])O3;567.3127:[c]1[c]c([c]c(c1[N]N=[C][C][C]C2([C])[C][C][C]C([C])([C]2)C3([C])[C][C][C]([C]3)C4([C])[C][C][C](C([C])([C])[O])O4)N(=O)=O)N(=O)=O;595.3672:[c]1[c]c([c]c(c1[N]N=[C][C][C]C2([C])[C][C][C]C3([C])[C]2[C][C][C]4[C]([C][C]C43[C])C5([C])[C][C][C](C([C])([C])[O])O5)N(=O)=O)N(=O)=O 638.404335448 CNP0080501 C36H54N4O6 45.0344:[C2H4O]+H+;83.0107:[C3H2NO2-H]+;89.0591:[C4H8O2]+H+;111.0412:[C5H3NO2+H]+H+;126.0663:[C7H12O2-2H]+;127.0384:[C5H4N2O2+2H]+H+;139.0772:[C8H13O2-2H]+;141.054:[C5H5N3O2+H]+H+;142.0581:[C5H5N3O2+2H]+H+;155.0682:[C6H7N3O2+H]+H+;156.0767:[C6H7N3O2+2H]+H+;184.1053:[C8H11N3O2+2H]+H+;303.1429:[C15H18N4O3]+H+;347.1665:[C17H22N4O4]+H+;375.2013:[C19H24N4O4+2H]+H+;554.3035:[C30H43N4O6-H]+;567.3127:[C31H44N4O6-H]+;595.3672:[C33H48N4O6-H]+ UHFFFAOYSA PHIXSVWGVTWPSQ 211.8632272113928 45.0344_111.0;83.0107_111.0;89.0591_113.8;111.0412_388.5;126.0663_161.0;127.0384_169.3;139.0772_86.0;141.054_91.6;142.0581_169.3;155.0682_388.5;156.0767_238.7;184.1053_102.7;303.1429_238.7;347.1665_111.0;375.2013_277.5;554.3035_388.5;567.3127_138.8;595.3672_111.0 18 46 179 179_CNP0080501 0.5106079614307981
0.2499858856522088 InChI=1S/C35H58O10/c1-18(17-43-20(3)37)7-6-8-19(2)24-15-25(39)29-28-23(10-12-35(24,29)5)34(4)11-9-22(38)13-21(34)14-26(28)44-33-32(42)31(41)30(40)27(16-36)45-33/h14,18-19,22-33,36,38-42H,6-13,15-17H2,1-5H3 460.0;1144.0;1256.0;1268.0;896.0;1144.0;1592.0;896.0;1244.0;1044.0;360.0;1392.0;1604.0;1492.0 2 45.0344:[C]([C])=O;83.0107:[C]([C])[C]([C][O])[O];89.0591:[C][C]OC([C])=O;126.0663:[C]([C][C])[C][C]OC([C])=O;259.1124:[C](=[C][C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[C]([C])[C];271.1548:[C]1[C][C]([C]C2=[C][C]([C][C]C12[C])O[C]([C]([C][O])[O])[O])[O];274.1399:C([C])(=[C][C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[C]([C])[C];287.1462:[C]1[C][C]([C]C(=[C][C]O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[C]1[C])[O];301.1605:[C]1[C][C]([C]C(=[C][C]O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[C]1[C])[O];303.1429:[C]1[C][C]([C]C(=[C][C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[C]1)[O];315.1781:[C][C][C]1[C][C]([C]=[C]C1([C])[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];375.2013:[C]1[C][C]([C]C2=[C][C]([C]3[C]([C][C]C4([C])[C][C][C]([C]34)[O])C12[C])O[C]O[C][C][O])[O];463.2979:[C]([C])[C]([C])[C]1[C][C]([C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C]C4=[C][C]3O[C]([C][O])O[C][C][O])[O])[O];595.3672:[C]([C][C][C]([C])[C]1[C][C]([C]2[C]3[C]([C][C]C12[C])C4([C])[C][C][C]([C]C4=[C][C]3O[C]5[C]([C]([C]([C]([C][O])O5)[O])[O])[O])[O])[O])[C]([C])[C][O] 638.4029980559999 CNP0227497 C35H58O10 45.0344:[C2H3O+H]+H+;83.0107:[C4H5O2-2H]+;89.0591:[C4H6O2+2H]+H+;126.0663:[C7H12O2-2H]+;259.1124:[C12H18O6]+H+;271.1548:[C14H20O5+2H]+H+;274.1399:[C13H20O6+H]+H+;287.1462:[C14H21O6+H]+H+;301.1605:[C15H22O6+2H]+H+;303.1429:[C14H21O7+H]+H+;315.1781:[C16H24O6+2H]+H+;375.2013:[C22H33O5-2H]+;463.2979:[C27H43O6]+;595.3672:[C33H55O9]+ UHFFFAOYSA JSVWNNLBJHFSSR 201.99754518341177 45.0344_111.0;83.0107_111.0;89.0591_113.8;126.0663_161.0;259.1124_119.3;271.1548_149.9;274.1399_102.7;287.1462_527.3;301.1605_130.4;303.1429_238.7;315.1781_169.3;375.2013_277.5;463.2979_113.8;595.3672_111.0 14 46 179 179_CNP0227497 0.6304826722625365
0.2496934910691026 InChI=1S/C35H58O10/c1-18(17-43-20(3)37)7-6-8-19(2)23-9-10-24-29-25(15-28(39)35(23,24)5)34(4)12-11-22(38)13-21(34)14-26(29)44-33-32(42)31(41)30(40)27(16-36)45-33/h13,18-19,22-33,36,38-42H,6-12,14-17H2,1-5H3 460.0;1144.0;1256.0;1268.0;896.0;1144.0;1592.0;896.0;1244.0;1044.0;360.0;1492.0;1604.0;1492.0 2 45.0344:[C]([C])=O;83.0107:[C]([C])[C]([C][O])[O];89.0591:[C][C]OC([C])=O;126.0663:[C]([C][C])[C][C]OC([C])=O;259.1124:[C]([C])[C][C][C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];271.1548:[C]1[C][C]([C]=C2[C][C]([C][C]C12[C])O[C]([C]([C][O])[O])[O])[O];274.1399:C(=[C])([C][C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[C]([C])[C];287.1462:[C]1[C][C]([C]=C([C][C]O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[C]1[C])[O];301.1605:[C]1[C][C]([C]=C([C][C]O[C]2[C]([C]([C]([C]([C])O2)[O])[O])[O])[C]1[C])[O];303.1429:[C]1[C][C]([C]=C([C][C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[C]1)[O];315.1781:C1(=[C])[C][C]([C][C]([C])C1([C])[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];375.2013:[C]1[C][C]C2([C])[C]1[C]3[C]([C][C]2[O])C4([C])[C][C][C]([C]=C4[C][C]3O[C]O[C][C][O])[O];463.2979:[C]([C])[C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C4([C])[C][C][C]([C]=C4[C][C]3O[C]([C][O])O[C][C][O])[O];595.3672:[C]([C][C][C]([C])[C]1[C][C][C]2[C]3[C]([C][C](C12[C])[O])C4([C])[C][C][C]([C]=C4[C][C]3O[C]5[C]([C]([C]([C]([C][O])O5)[O])[O])[O])[O])[C]([C])[C][O] 638.402998056 CNP0427285 C35H58O10 45.0344:[C2H3O+H]+H+;83.0107:[C4H5O2-2H]+;89.0591:[C4H6O2+2H]+H+;126.0663:[C7H12O2-2H]+;259.1124:[C12H20O6-H]+;271.1548:[C14H20O5+2H]+H+;274.1399:[C13H20O6+H]+H+;287.1462:[C14H21O6+H]+H+;301.1605:[C15H22O6+2H]+H+;303.1429:[C14H21O7+H]+H+;315.1781:[C16H24O6+2H]+H+;375.2013:[C22H33O5-2H]+;463.2979:[C27H43O6]+;595.3672:[C33H55O9]+ UHFFFAOYSA AWUDYIJPKCHKGI 201.7612798924404 45.0344_111.0;83.0107_111.0;89.0591_113.8;126.0663_161.0;259.1124_119.3;271.1548_149.9;274.1399_102.7;287.1462_527.3;301.1605_130.4;303.1429_238.7;315.1781_169.3;375.2013_277.5;463.2979_113.8;595.3672_111.0 14 46 179 179_CNP0427285 0.6286655898117831
0.1614847199774847 InChI=1S/C35H58O10/c1-18(7-10-23(37)30(2,3)43)19-11-12-32(5)21-8-9-22-33(6,29(41)42)25(45-28-27(40)26(39)20(36)16-44-28)15-24(38)35(22)17-34(21,35)14-13-31(19,32)4/h18-28,36-40,43H,7-17H2,1-6H3,(H,41,42) 696.0;1256.0;348.0;1392.0;1592.0;1492.0;1392.0;1256.0;1044.0;1392.0;696.0;1492.0 2 45.0344:[C]([C])[O];83.0107:[C]([C])([C])C(=O)[O];89.0591:C([C])([C])([C][O])[O];126.0663:[C]([C][C])[C][C]([C])C(=O)[O];127.0384:[C]([C][C][C]([C])C(=O)[O])[O];259.1124:[C]1([C]O[C]([C]([C]1[O])[O])O[C][C][C]([C]2[C][C]2[C])[O])[O];274.1399:[C]([C])[C]1[C][C]1[C]([C][C]O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];303.1429:[C]([C][C])[C]C([C])([C]([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O])C(=O)[O];315.1781:[C]1[C][C]C2([C])[C]C2([C]1)[C]([C][C]O[C]3[C]([C]([C]([C]O3)[O])[O])[O])[O];347.1665:[C]([C])[C]1C([C])([C]([C][C]([C]1[C])[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O])C(=O)[O];463.2979:[C]1[C][C]2C3([C])[C][C][C]([C]([C])[C])C3([C])[C][C]C42[C]C4([C]1)[C]([C][C]O[C]5[C]([C]([C]([C]O5)[O])[O])[O])[O];595.3672:[C]1[C][C]2C3([C])[C][C][C]([C]([C])[C][C][C](C([C])([C])[O])[O])C3([C])[C][C]C42[C][C]4[C]1C([C])([C]O[C]5[C]([C]([C]([C]O5)[O])[O])[O])C(=O)[O] 638.4029980560001 CNP0125874 C35H58O10 45.0344:[C2H4O]+H+;83.0107:[C4H5O2-2H]+;89.0591:[C4H9O2]+;126.0663:[C7H10O2]+;127.0384:[C6H9O3-2H]+;259.1124:[C12H18O6]+H+;274.1399:[C13H20O6+H]+H+;303.1429:[C14H22O7]+H+;315.1781:[C16H24O6+2H]+H+;347.1665:[C16H25O8+H]+H+;463.2979:[C27H43O6]+;595.3672:[C33H54O9]+H+ UHFFFAOYSA RESDOLPEMCKWFO 130.4854349475724 45.0344_111.0;83.0107_111.0;89.0591_113.8;126.0663_161.0;127.0384_169.3;259.1124_119.3;274.1399_102.7;303.1429_238.7;315.1781_169.3;347.1665_111.0;463.2979_113.8;595.3672_111.0 12 46 179 179_CNP0125874 0.5284079357920289
1.0 InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10) 1224.0;1572.0;1324.0;1584.0;1324.0;448.0;348.0;448.0;1684.0;2067.0;1224.0;360.0;743.0 2 39.0229:[c]([c])[c];63.022:[c]([c][c])[c][c];65.0384:[c][c][c][c][C];79.0202:c([C])([c])[c][C]=O;81.0706:[c]([c][c][c][C])[c];89.0379:[c]1[c][c]c([C])[c][c]1;91.054:[c]1[c][c]c([C])[c][c]1;92.0568:[c]1[c][c]c([C])[c][c]1;94.0406:[c]([c])c([c][C])[C]=O;109.0648:[c]([c])c(c([C])[c])[C][O];111.0445:[c]([c])c([c][C])C(=O)[O];119.0491:[c]1[c][c]c([C])c([c]1)[C]=O;121.0766:[c]1[c][c]c([C])c([c]1)[C][O] 136.052429496 CNP0280538 C8H8O2 39.0229:[C3H3]+;63.022:[C5H3]+;65.0384:[C5H6-H]+;79.0202:[C5H3O]+;81.0706:[C6H7+H]+H+;89.0379:[C7H6-H]+;91.054:[C7H6]+H+;92.0568:[C7H6+H]+H+;94.0406:[C6H4O+H]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H6O]+H+;121.0766:[C8H8O]+H+ UHFFFAOYSA ZWLPBLYKEWSWPD 280.4150691788645 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;89.0379_6.8;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 13 16 187 187_CNP0280538 1.0
1.0 InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10) 1224.0;1572.0;1324.0;1584.0;1324.0;448.0;348.0;448.0;1684.0;2067.0;1224.0;360.0;743.0 2 39.0229:[c][c][c];63.022:[c][c][c][c][c];65.0384:[c]([c])c([C])[c];79.0202:[c]([c])c([c])[C]=O;81.0706:[c]([c][c])c([C])[c];89.0379:[c]1[c][c][c][c]c1[C];91.054:[c]1[c][c][c][c]c1[C];92.0568:[c]1[c][c][c][c]c1[C];94.0406:c([C])([c])[c][c][C]=O;109.0648:c([C])([c])[c]c([c])[C][O];111.0445:c([C])([c])[c][c]C(=O)[O];119.0491:[c]1[c][c]c([c]c1[C])[C]=O;121.0766:[c]1[c][c]c([c]c1[C])[C][O] 136.052429496 CNP0318414 C8H8O2 39.0229:[C3H3]+;63.022:[C5H3]+;65.0384:[C5H6-H]+;79.0202:[C5H2O]+H+;81.0706:[C6H7+H]+H+;89.0379:[C7H6-H]+;91.054:[C7H6]+H+;92.0568:[C7H6+H]+H+;94.0406:[C6H4O+H]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H6O]+H+;121.0766:[C8H8O]+H+ UHFFFAOYSA GPSDUZXPYCFOSQ 280.4150691788645 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;89.0379_6.8;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 13 16 187 187_CNP0318414 0.9965723241794264
0.9998932307543352 InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) 1324.0;1572.0;1324.0;1584.0;1324.0;448.0;348.0;448.0;1684.0;2067.0;1224.0;360.0;743.0 2 39.0229:[c]([C])[c];63.022:[c]([c])[c][c][c];65.0384:[c][c]c([C])[c];79.0202:[c]([c])c([c])[C]=O;81.0706:[c][c]c([C])[c][c];89.0379:[c]1[c]c([C])[c][c][c]1;91.054:[c]1[c]c([C])[c][c][c]1;92.0568:[c]1[c]c([C])[c][c][c]1;94.0406:[c]([c][c][C])[c][C]=O;109.0648:[c]([c][c][C])c([c])[C][O];111.0445:[c]([c][c][C])[c]C([O])=O;119.0491:[c]1[c]c([C])[c][c]c1[C]=O;121.0766:[c]1[c]c([C])[c][c]c1[C][O] 136.052429496 CNP0232170 C8H8O2 39.0229:[C3H4-H]+;63.022:[C5H3]+;65.0384:[C5H6-H]+;79.0202:[C5H2O]+H+;81.0706:[C6H7+H]+H+;89.0379:[C7H6-H]+;91.054:[C7H6]+H+;92.0568:[C7H6+H]+H+;94.0406:[C6H4O+H]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H6O]+H+;121.0766:[C8H8O]+H+ UHFFFAOYSA LPNBBFKOUUSUDB 280.3851294734552 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;89.0379_6.8;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 13 16 187 187_CNP0232170 0.999775002430849
0.9142992230464012 InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 1224.0;1672.0;1224.0;1784.0;460.0;360.0;460.0;1584.0;460.0;1224.0;843.0;743.0 2 39.0229:[c]([c])[c];63.022:[c]([c])[c][c][c];65.0384:[c]([c][c][c])[c];79.0202:[c]([c])c([c])[C][O];89.0379:[c]1[c][c][c]c([c]1)[C];91.054:[c]1[c][c][c]c([c]1)[C];92.0568:[c]1[c][c][c]c([c]1)[C];94.0406:[c]([c])c([c][c])[C][O];109.0648:[c]1[c][c][c]c([c]1)[C][O];111.0445:[c]([c])c([c])[C]O[C]=O;119.0491:[c]1[c][c][c]c([c]1)[C]O[C];121.0766:[c]1[c][c][c]c([c]1)[C]O[C] 136.052429496 CNP0294760 C8H8O2 39.0229:[C3H3]+;63.022:[C5H4-H]+;65.0384:[C5H5]+;79.0202:[C5H5O-2H]+;89.0379:[C7H6-H]+;91.054:[C7H6]+H+;92.0568:[C7H6+H]+H+;94.0406:[C6H6O]+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H8O-H]+;121.0766:[C8H8O]+H+ UHFFFAOYSA UYWQUFXKFGHYNT 256.38327988073866 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;89.0379_6.8;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 12 16 187 187_CNP0294760 0.9545267311318388
0.8679679440117979 InChI=1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2 1572.0;1584.0;1572.0;1672.0;1772.0;708.0;808.0;908.0;348.0;448.0;1224.0;360.0;743.0 2 39.0229:[c]([c])[c];63.022:[c]([c])[c][c][c];65.0384:[c][c][c][c][c];79.0202:[c]([c][c])c([c])[O];81.0706:[c][c]c([c][c])[C];89.0379:[c]1[c]c([c][c][c]1)[C];91.054:[c]1[c]c([c][c][c]1)[C];92.0568:[c]1[c]c([c][c][c]1)[C];94.0406:[c]1[c][c][c][c]c1[O];109.0648:[c]1[c]c([c][c]c1[O])[C];111.0445:[c]([c][c][C][C]=O)[c][O];119.0491:[c]1[c]c([c][c][c]1)[C][C]=O;121.0766:[c]1[c]c([c][c]c1[O])[C][C] 136.052429496 CNP0103441 C8H8O2 39.0229:[C3H2]+H+;63.022:[C5H3]+;65.0384:[C5H4]+H+;79.0202:[C5H4O-H]+;81.0706:[C6H6+2H]+H+;89.0379:[C7H5]+;91.054:[C7H5+H]+H+;92.0568:[C7H5+2H]+H+;94.0406:[C6H5O]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H6O]+H+;121.0766:[C8H8O]+H+ UHFFFAOYSA IPRPPFIAVHPVJH 243.3912910651051 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;89.0379_6.8;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 13 16 187 187_CNP0103441 0.9487461782220311
0.8620368451641459 InChI=1S/C8H8O2/c1-6-2-3-7(5-9)8(10)4-6/h2-5,10H,1H3 1324.0;1684.0;1324.0;1572.0;1772.0;708.0;808.0;908.0;796.0;448.0;1224.0;360.0;743.0 2 39.0229:[c]([C])[c];63.022:c([C])([c])[c][c];65.0384:[c][c]c([C])[c];79.0202:[c]([c][c])[c][C]=O;81.0706:[c]([c]c([C])[c])[c];89.0379:[c]1[c]c([C])[c][c][c]1;91.054:[c]1[c]c([C])[c][c][c]1;92.0568:[c]1[c]c([C])[c][c][c]1;94.0406:[c]1[c][c][c]c([c]1)[O];109.0648:[c]1[c]c([C])[c]c([c]1)[O];111.0445:[c]([C])[c]c([c][C]=O)[O];119.0491:[c]1[c]c([C])[c][c]c1[C]=O;121.0766:[c]1[c]c([C])[c]c(c1[C])[O] 136.052429496 CNP0384037 C8H8O2 39.0229:[C3H4-H]+;63.022:[C5H4-H]+;65.0384:[C5H6-H]+;79.0202:[C5H3O]+;81.0706:[C6H6+2H]+H+;89.0379:[C7H5]+;91.054:[C7H5+H]+H+;92.0568:[C7H5+2H]+H+;94.0406:[C6H4O+H]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H6O]+H+;121.0766:[C8H8O]+H+ UHFFFAOYSA JODRRPJMQDFCBJ 241.7281215714341 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;89.0379_6.8;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 13 16 187 187_CNP0384037 0.9276715374060842
0.8620008940865559 InChI=1S/C8H8O2/c1-6-3-2-4-8(10)7(6)5-9/h2-5,10H,1H3 1224.0;1772.0;1324.0;1572.0;1772.0;708.0;808.0;908.0;796.0;448.0;1224.0;360.0;743.0 2 39.0229:[c][c][c];63.022:[c]([c])c([C])[c];65.0384:[c]([c][c])[c][C];79.0202:[c]([c])[c][c][C]=O;81.0706:[c]([c][c])c([C])[c];89.0379:[c]1[c][c][c][c]c1[C];91.054:[c]1[c][c][c][c]c1[C];92.0568:[c]1[c][c][c][c]c1[C];94.0406:[c]1[c][c]c([c][c]1)[O];109.0648:[c]1[c][c]c([c]c1[C])[O];111.0445:c([C])([c])c([C]=O)[c][O];119.0491:[c]1[c][c][c]c([C]=O)c1[C];121.0766:[c]1[c][c]c(c([C])c1[C])[O] 136.052429496 CNP0298218 C8H8O2 39.0229:[C3H3]+;63.022:[C5H5-2H]+;65.0384:[C5H6-H]+;79.0202:[C5H3O]+;81.0706:[C6H6+2H]+H+;89.0379:[C7H5]+;91.054:[C7H5+H]+H+;92.0568:[C7H5+2H]+H+;94.0406:[C6H4O+H]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H6O]+H+;121.0766:[C8H8O]+H+ UHFFFAOYSA ZRUOTKQBVMWMDK 241.7180403475246 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;89.0379_6.8;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 13 16 187 187_CNP0298218 0.9273496179319756
0.86169269636836 InChI=1S/C8H8O2/c1-6-4-7(5-9)2-3-8(6)10/h2-5,10H,1H3 1324.0;1684.0;1572.0;1324.0;1772.0;708.0;808.0;908.0;796.0;448.0;1224.0;360.0;743.0 2 39.0229:[c]([C])[c];63.022:c([C])([c])[c][c];65.0384:[c]([C])[c][c][c];79.0202:[c][c]c([c])[C]=O;81.0706:[c][c][c][c][c][C];89.0379:[c]1[c][c][c]c([C])[c]1;91.054:[c]1[c][c][c]c([C])[c]1;92.0568:[c]1[c][c][c]c([C])[c]1;94.0406:[c]1[c][c][c][c]c1[O];109.0648:[c]1[c][c][c]c([C])c1[O];111.0445:c([C])([c][c][C]=O)[c][O];119.0491:[c]1[c]c([c]c([C])[c]1)[C]=O;121.0766:[c]1[c]c([c]c([C])c1[O])[C] 136.052429496 CNP0018890 C8H8O2 39.0229:[C3H4-H]+;63.022:[C5H4-H]+;65.0384:[C5H5]+;79.0202:[C5H4O-H]+;81.0706:[C6H6+2H]+H+;89.0379:[C7H5]+;91.054:[C7H5+H]+H+;92.0568:[C7H5+2H]+H+;94.0406:[C6H4O+H]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H6O]+H+;121.0766:[C8H8O]+H+ UHFFFAOYSA BAKYASSDAXQKKY 241.63161706305596 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;89.0379_6.8;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 13 16 187 187_CNP0018890 0.9268354374874703
0.8592459091937437 InChI=1S/C8H8O2/c1-6-2-7(5-9)4-8(10)3-6/h2-5,10H,1H3 1324.0;1684.0;1572.0;1572.0;1772.0;708.0;808.0;908.0;796.0;448.0;1324.0;360.0;743.0 2 39.0229:[c]([C])[c];63.022:[c]([C])[c][c][c];65.0384:[c]([C])[c][c][c];79.0202:[c][c]c([c])[C]=O;81.0706:c([C])([c][c][c])[c];89.0379:c1([C])[c][c][c][c][c]1;91.054:c1([C])[c][c][c][c][c]1;92.0568:c1([C])[c][c][c][c][c]1;94.0406:[c]1[c][c][c]c([c]1)[O];109.0648:c1([C])[c][c][c]c([c]1)[O];111.0445:c([c])([c]c([c])[O])[C]=O;119.0491:c1([C])[c]c([c][c][c]1)[C]=O;121.0766:c1([C])[c]c([c]c([c]1)[O])[C] 136.052429496 CNP0067641 C8H8O2 39.0229:[C3H4-H]+;63.022:[C5H4-H]+;65.0384:[C5H5]+;79.0202:[C5H3O]+;81.0706:[C6H6+2H]+H+;89.0379:[C7H5]+;91.054:[C7H5+H]+H+;92.0568:[C7H5+2H]+H+;94.0406:[C6H4O+H]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H5O2+H]+H+;119.0491:[C8H6O]+H+;121.0766:[C8H8O]+H+ UHFFFAOYSA BTLHCFVCIGAAPF 240.94550106821995 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;89.0379_6.8;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 13 16 187 187_CNP0067641 0.9249497281225254
0.7713969054480442 InChI=1S/C8H8O2/c1-7-5-3-2-4-6-8(9)10-7/h2-6H,1H3 808.0;1420.0;808.0;808.0;1072.0;808.0;708.0;972.0;708.0;696.0;820.0;720.0 2 39.0229:[C]([C])=[C];63.022:[C](=[C][C])[C]=[C];65.0384:[C](=[C])[C]=[C][C];79.0202:[C]=[C][C]=[C][C]=O;81.0706:[C](=[C][C])[C]=[C][C];91.054:[C](=[C][C]=[C])[C]=[C][C];92.0568:[C](=[C][C]=[C])[C]=[C][C];94.0406:[C](=[C][C]=[C][C]=O)[C];109.0648:[C](=[C][C]=[C])[C]=C([C])[O];111.0445:[C](=[C])C(=O)OC([C])=[C];119.0491:[C](=[C][C]=[C][C]=O)[C]=[C][C];121.0766:[C](=[C][C]=[C][C]=O)[C]=[C][C] 136.052429496 CNP0427584 C8H8O2 39.0229:[C3H4-H]+;63.022:[C5H4-H]+;65.0384:[C5H6-H]+;79.0202:[C5H4O-H]+;81.0706:[C6H7+H]+H+;91.054:[C7H8-H]+;92.0568:[C7H8]+;94.0406:[C6H5O]+H+;109.0648:[C7H8O]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H8O-H]+;121.0766:[C8H8O]+H+ UHFFFAOYSA BNPXAGUCVOIUHA 216.31131660557529 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 12 16 187 187_CNP0427584 0.8671693330972327
0.7672148424536036 InChI=1S/C8H8O2/c1-2-4-7-5-3-6-8(9)10-7/h2-6H,1H3 960.0;1420.0;808.0;1068.0;1072.0;808.0;708.0;1056.0;708.0;696.0;820.0;720.0 2 39.0229:[c][c][c];63.022:[C](=[C])[c][c][c];65.0384:[C]([C])=[C][c][c];79.0202:[c]([c][c]c=O)[c];81.0706:[C]([C])=[C][c][c][c];91.054:[C]([C])=[C][c][c][c][c];92.0568:[C]([C])=[C][c][c][c][c];94.0406:[C](=[C])c([c][c][c])o;109.0648:[C]([C])=[C]c([c][c][c])o;111.0445:[C]([C])=[C]c([c])oc=O;119.0491:[C]([C])=[C][c][c][c][c]c=O;121.0766:[C]([C])=[C][c][c][c][c]c=O 136.052429496 CNP0113670 C8H8O2 39.0229:[C3H3]+;63.022:[C5H4-H]+;65.0384:[C5H6-H]+;79.0202:[C5H3O]+;81.0706:[C6H7+H]+H+;91.054:[C7H8-H]+;92.0568:[C7H8]+;94.0406:[C6H5O]+H+;109.0648:[C7H8O]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H8O-H]+;121.0766:[C8H8O]+H+ UHFFFAOYSA IMJOSRPWZSPQMC 215.13860312167887 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 12 16 187 187_CNP0113670 0.87165108449731
0.7546235801872202 InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2 1224.0;1672.0;1224.0;1572.0;1091.0;1191.0;1291.0;1684.0;2067.0;1224.0;360.0;743.0 2 39.0229:[c]([c])[c];63.022:[c]([c])[c][c][c];65.0384:[c]([c][c][c])[c];79.0202:[c]([c])c([c])[C]=O;89.0379:[c]1[c][c][c]c([c]1)[C];91.054:[c]1[c][c][c]c([c]1)[C];92.0568:[c]1[c][c][c]c([c]1)[C];94.0406:[c]([c])c([c])C([C])=O;109.0648:[c]([c])c([c][c])[C][C][O];111.0445:[c]([c])c([c])C([C][O])=O;119.0491:[c]1[c][c][c]c([c]1)C([C])=O;121.0766:[c]1[c][c][c]c([c]1)[C][C][O] 136.052429496 CNP0334071 C8H8O2 39.0229:[C3H3]+;63.022:[C5H4-H]+;65.0384:[C5H5]+;79.0202:[C5H2O]+H+;89.0379:[C7H5]+;91.054:[C7H5+H]+H+;92.0568:[C7H5+2H]+H+;94.0406:[C6H4O+H]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H6O]+H+;121.0766:[C8H8O]+H+ UHFFFAOYSA ZWVHTXAYIKBMEE 211.60782344220172 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;89.0379_6.8;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 12 16 187 187_CNP0334071 0.9256364545803918
0.7166365798417207 InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3 1224.0;1584.0;1572.0;1572.0;2167.0;2167.0;1967.0;1967.0;348.0;1324.0;1224.0;360.0;743.0 2 39.0229:[c][c][c];63.022:[c][c][c][c][c];65.0384:[c]([c][c])[c][c];79.0202:[c]([c][c])[c][C]=O;81.0706:[c]([c])c([c])[C][C];89.0379:[c]([c][c])c([c])[C][C];91.054:[c]([c][c])c([c])[C][C];92.0568:[c]([c][c])c([c])[C][C];94.0406:[c]1[c][c]c([c][c]1)[O];109.0648:[c]([c][c])c([c])C([C])=O;111.0445:C([C])(c([c])[c][c][O])=O;119.0491:[c]1[c][c][c][c]c1C([C])=O;121.0766:[c]1[c][c]c([c]c1[C][C])[O] 136.052429496 CNP0108325 C8H8O2 39.0229:[C3H3]+;63.022:[C5H3]+;65.0384:[C5H4]+H+;79.0202:[C5H3O]+;81.0706:[C6H6+2H]+H+;89.0379:[C7H7-2H]+;91.054:[C7H7]+;92.0568:[C7H7]+H+;94.0406:[C6H5O]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H6O]+H+;121.0766:[C8H8O]+H+ UHFFFAOYSA LUJMEECXHPYQOF 200.95569611242092 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;89.0379_6.8;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 13 16 187 187_CNP0108325 0.8708575215912105
0.7166365798417207 InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3 1224.0;1584.0;1572.0;1572.0;2167.0;2167.0;1967.0;1967.0;348.0;1324.0;1224.0;360.0;743.0 2 39.0229:[c]([c])[c];63.022:[c]([c][c])[c][c];65.0384:[c]([c][c][c])[c];79.0202:[c][c][c][c][C]=O;81.0706:[c][c][c][c][C][C];89.0379:[c]([c][c][c][C][C])[c];91.054:[c]([c][c][c][C][C])[c];92.0568:[c]([c][c][c][C][C])[c];94.0406:[c]1[c][c][c]c([c]1)[O];109.0648:[c]([c][c][c]C([C])=O)[c];111.0445:[c]([c])c([c]C([C])=O)[O];119.0491:[c]1[c][c]c(C([C])=O)[c][c]1;121.0766:[c]1[c][c]c([C][C])c([c]1)[O] 136.052429496 CNP0264178 C8H8O2 39.0229:[C3H3]+;63.022:[C5H3]+;65.0384:[C5H4]+H+;79.0202:[C5H3O]+;81.0706:[C6H6+2H]+H+;89.0379:[C7H7-2H]+;91.054:[C7H7]+;92.0568:[C7H7]+H+;94.0406:[C6H5O]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H6O]+H+;121.0766:[C8H8O]+H+ UHFFFAOYSA JECYUBVRTQDVAT 200.95569611242092 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;89.0379_6.8;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 13 16 187 187_CNP0264178 0.8717506570913179
0.7163096720663312 InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3 1572.0;1584.0;1572.0;1572.0;2167.0;2167.0;1967.0;1967.0;348.0;1324.0;1224.0;360.0;743.0 2 39.0229:[c]([c])[c];63.022:[c]([c])[c][c][c];65.0384:[c][c][c][c][c];79.0202:[c][c]c([c])[C]=O;81.0706:[c][c]c([c])[C][C];89.0379:[c][c]c([c][c])[C][C];91.054:[c][c]c([c][c])[C][C];92.0568:[c][c]c([c][c])[C][C];94.0406:[c]1[c][c][c][c]c1[O];109.0648:[c][c]c([c][c])C([C])=O;111.0445:[c]([c][c]C([C])=O)[c][O];119.0491:[c]1[c]c([c][c][c]1)C([C])=O;121.0766:[c]1[c]c([c][c]c1[O])[C][C] 136.052429496 CNP0327993 C8H8O2 39.0229:[C3H2]+H+;63.022:[C5H3]+;65.0384:[C5H4]+H+;79.0202:[C5H3O]+;81.0706:[C6H6+2H]+H+;89.0379:[C7H7-2H]+;91.054:[C7H7]+;92.0568:[C7H7]+H+;94.0406:[C6H5O]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H6O]+H+;121.0766:[C8H8O]+H+ UHFFFAOYSA TXFPEBPIARQUIG 200.86402624597 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;89.0379_6.8;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 13 16 187 187_CNP0327993 0.8724646790512381
0.708980807652569 InChI=1S/C8H8O2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5,9H,3-4H2 1572.0;2144.0;1944.0;1684.0;2144.0;1168.0;1944.0;1944.0;808.0;1324.0;1224.0;360.0;720.0 2 39.0229:[c]([C])[c];63.022:[C][C][c][c][c];65.0384:[C][C][c][c][c];79.0202:[c]([c]c([c])[O])[c];81.0706:[C][C]c([c])[c][c];89.0379:[c]1[c][c][c]c([C])[c]1;91.054:[c]([c])[c]c([C][C])[c];92.0568:[c]([c])[c]c([C][C])[c];94.0406:[c]1[c]c([c][c][c]1)[O];109.0648:[c]([c])c1c([C][C]O1)[c];111.0445:[C]1[C]c([c][c][O])[c]O1;119.0491:[c]1[c][c][c]c2[C][C]Oc12;121.0766:[c]1[c]c([c]c([C][C])[c]1)[O] 136.052429496 CNP0337793 C8H8O2 39.0229:[C3H3]+;63.022:[C5H5-2H]+;65.0384:[C5H5]+;79.0202:[C5H4O-H]+;81.0706:[C6H6+2H]+H+;89.0379:[C7H3+H]+H+;91.054:[C7H7]+;92.0568:[C7H7]+H+;94.0406:[C6H4O+H]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H6O]+H+;121.0766:[C8H8O]+H+ UHFFFAOYSA JNYKOGUXPNAUIB 198.80890222438236 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;89.0379_6.8;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 13 16 187 187_CNP0337793 0.8766297043731954
0.7030909169201746 InChI=1S/C8H8O2/c1-2-6-3-4-7(9)5-8(6)10/h2-5,9-10H,1H2 1224.0;1584.0;1224.0;1584.0;1584.0;1684.0;1784.0;908.0;1324.0;448.0;360.0 2 39.0229:[C](=[C])[c];63.022:[C](=[C])c([c])[c];65.0384:[C](=[C])[c][c][c];79.0202:[c]([c])[c][c][c][O];89.0379:[C](=[C])c([c][c])[c][c];91.054:[C](=[C])c([c][c])[c][c];92.0568:[C](=[C])c([c][c])[c][c];94.0406:[c]1[c][c]c([c][c]1)[O];109.0648:[C](=[C])c([c][c])c([c])[O];111.0445:[c]1[c][c]c([c]c1[O])[O];119.0491:[C](=[C])c1[c][c][c][c]c1[O] 136.052429496 CNP0155671 C8H8O2 39.0229:[C3H3]+;63.022:[C5H3]+;65.0384:[C5H5]+;79.0202:[C5H3O]+;89.0379:[C7H5]+;91.054:[C7H5+H]+H+;92.0568:[C7H5+2H]+H+;94.0406:[C6H3O+2H]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H5O2+H]+H+;119.0491:[C8H6O]+H+ UHFFFAOYSA CGVSVWWXNAFRRH 197.157288107202 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;89.0379_6.8;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8 11 16 187 187_CNP0155671 0.8589007554232674
0.7030909169201746 InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2 1224.0;1584.0;1224.0;1584.0;1584.0;1684.0;1784.0;908.0;1324.0;448.0;360.0 2 39.0229:[C](=[C])[c];63.022:[C](=[C])[c][c][c];65.0384:[C](=[C])c([c])[c];79.0202:[c]([c])[c]c([c])[O];89.0379:[C](=[C])c([c][c])[c][c];91.054:[C](=[C])c([c][c])[c][c];92.0568:[C](=[C])c([c][c])[c][c];94.0406:[c]1[c][c][c]c([c]1)[O];109.0648:[C](=[C])c([c][c])[c][c][O];111.0445:[c]1[c][c][c]c(c1[O])[O];119.0491:[C](=[C])c1[c][c][c]c([c]1)[O] 136.052429496 CNP0218096 C8H8O2 39.0229:[C3H3]+;63.022:[C5H3]+;65.0384:[C5H5]+;79.0202:[C5H3O]+;89.0379:[C7H5]+;91.054:[C7H5+H]+H+;92.0568:[C7H5+2H]+H+;94.0406:[C6H3O+2H]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H5O2+H]+H+;119.0491:[C8H6O]+H+ UHFFFAOYSA FBTSUTGMWBDAAC 197.157288107202 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;89.0379_6.8;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8 11 16 187 187_CNP0218096 0.8531480659350726
0.6529794303766031 InChI=1S/C8H8O2/c1-7(5-9)4-8-2-3-10-6-8/h2-6H,1H3 796.0;1772.0;1572.0;712.0;1903.0;2034.0;1834.0;1834.0;796.0;448.0;1355.0;843.0;743.0 2 39.0229:[C]([C])=[C];63.022:[C]([C])=[C][c][c];65.0384:[C]([C])=[C][c][c];79.0202:[c]1[c]c([C])[c]o1;81.0706:[c][c][c][C]=[C][C];89.0379:[c][c]c([C]=[C][C])[c];91.054:[c][c]c([C]=[C][C])[c];92.0568:[c][c]c([C]=[C][C])[c];94.0406:[c]1[c]c([C]=[C])[c]o1;109.0648:[c]1[c]c([C]=[C][C])[c]o1;111.0445:C([C])(=[C][c][c]o)[C]=O;119.0491:[c]1[c]c([C]=C([C])[C])[c]o1;121.0766:[c]1[c]c([C]=C([C])[C])[c]o1 136.052429496 CNP0316442 C8H8O2 39.0229:[C3H4-H]+;63.022:[C5H5-2H]+;65.0384:[C5H5]+;79.0202:[C5H4O-H]+;81.0706:[C6H6+2H]+H+;89.0379:[C7H7-2H]+;91.054:[C7H7]+;92.0568:[C7H7]+H+;94.0406:[C6H4O+H]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H8O-H]+;121.0766:[C8H8O]+H+ UHFFFAOYSA WHDVHEXMVPUJNI 183.10527214143067 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;89.0379_6.8;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 13 16 187 187_CNP0316442 0.8128500061769025
0.6529514274485342 InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3 796.0;1903.0;1703.0;712.0;1903.0;2034.0;1834.0;1834.0;796.0;448.0;1224.0;843.0;743.0 2 39.0229:[C]([C])=[C];63.022:[C]([C])=[C][c][c];65.0384:[C]([C])=[C][c][c];79.0202:[c]1[c][c]oc1[C];81.0706:[c]([c])[c][C]=[C][C];89.0379:[c]([c][c])[c][C]=[C][C];91.054:[c]([c][c])[c][C]=[C][C];92.0568:[c]([c][c])[c][C]=[C][C];94.0406:[c]1[c][c]oc1[C]=[C];109.0648:[c]1[c][c]oc1[C]=[C][C];111.0445:C([C])(=[C][c]o[c])[C]=O;119.0491:[c]1[c][c]oc1[C]=C([C])[C];121.0766:[c]1[c][c]oc1[C]=C([C])[C] 136.052429496 CNP0085269 C8H8O2 39.0229:[C3H4-H]+;63.022:[C5H5-2H]+;65.0384:[C5H5]+;79.0202:[C5H4O-H]+;81.0706:[C6H6+2H]+H+;89.0379:[C7H7-2H]+;91.054:[C7H7]+;92.0568:[C7H7]+H+;94.0406:[C6H4O+H]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H8O-H]+;121.0766:[C8H8O]+H+ UHFFFAOYSA ZNBXZUKDRRRQJK 183.09741969841903 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;89.0379_6.8;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 13 16 187 187_CNP0085269 0.814490259881352
0.6523173670375149 InChI=1S/C8H8O2/c1-5-6(2)8(10)4-3-7(5)9/h3-4H,1-2H3 1044.0;1903.0;1539.0;1408.0;1803.0;1539.0;1439.0;1044.0;696.0;696.0;843.0;743.0 2 39.0229:[C]([C])=[C];63.022:[C](=[C])[C][C][C];65.0384:C([C])(=[C][C])[C];79.0202:C([C])(=[C])C([C])=O;81.0706:[C]([C])=C([C])[C][C];91.054:[C](=[C])[C]C([C])=[C][C];92.0568:[C](=[C])[C]C([C])=[C][C];94.0406:[C](=[C])C(C([C])=[C])=O;109.0648:[C](=[C])C(C([C])=[C][C])=O;111.0445:C([C])(=C([C])[C]=O)[C]=O;119.0491:[C]1=[C][C]C([C])=C([C])C1=O;121.0766:[C]1=[C][C]C([C])=C([C])C1=O 136.052429496 CNP0252044 C8H8O2 39.0229:[C3H3]+;63.022:[C5H5-2H]+;65.0384:[C5H6-H]+;79.0202:[C5H4O-H]+;81.0706:[C6H7+H]+H+;91.054:[C7H8-H]+;92.0568:[C7H8]+;94.0406:[C6H5O]+H+;109.0648:[C7H8O]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H8O-H]+;121.0766:[C8H8O]+H+ UHFFFAOYSA AIACLXROWHONEE 182.91961960439943 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 12 16 187 187_CNP0252044 0.8067092408930578
0.6504195208911635 InChI=1S/C8H8O2/c1-7-4-5-8(10-7)3-2-6-9/h2-6H,1H3 1091.0;1803.0;1703.0;960.0;2298.0;2034.0;1834.0;1834.0;612.0;448.0;1224.0;843.0;743.0 2 39.0229:[C]=[C][C];63.022:[C](=[C])[c][c][c];65.0384:[C](=[C])[c][c][c];79.0202:[c]1[c][c]oc1[C];81.0706:[c]([c][c][C])[c][C];89.0379:[C](=[C])[c][c][c][c][C];91.054:[C](=[C])[c][c][c][c][C];92.0568:[C](=[C])[c][c][c][c][C];94.0406:[c]1[c]c([C])oc1[C];109.0648:[C](=[C])c1[c][c]c([C])o1;111.0445:[C](=[C][C]=O)[c]o[c][C];119.0491:[C](=[C][C])c1[c][c]c([C])o1;121.0766:[C](=[C][C])c1[c][c]c([C])o1 136.052429496 CNP0003235 C8H8O2 39.0229:[C3H3]+;63.022:[C5H4-H]+;65.0384:[C5H4]+H+;79.0202:[C5H3O]+;81.0706:[C6H6+2H]+H+;89.0379:[C7H7-2H]+;91.054:[C7H7]+;92.0568:[C7H7]+H+;94.0406:[C6H6O]+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H8O-H]+;121.0766:[C8H8O]+H+ UHFFFAOYSA XYYLGSWUPMPWLD 182.3874349459795 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;89.0379_6.8;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 13 16 187 187_CNP0003235 0.8139173352977862
0.6497244205203415 InChI=1S/C8H8O2/c1-2-6-5-7(9)3-4-8(6)10/h3-5H,2H2,1H3 1044.0;1539.0;1044.0;1803.0;1539.0;1439.0;1044.0;696.0;696.0;843.0;743.0 2 39.0229:[C]([C])=[C];65.0384:[C]([C])[C]=[C][C];79.0202:[C](=[C])C([C]=[C])=O;81.0706:[C]([C])C(=[C])[C][C];91.054:[C]([C])C(=[C])[C][C]=[C];92.0568:[C]([C])C(=[C])[C][C]=[C];94.0406:[C](=[C])C(C([C])=[C])=O;109.0648:[C]([C])C(=[C])C([C]=[C])=O;111.0445:[C]([C])C(=[C][C]=O)[C]=O;119.0491:[C]([C])C1=[C][C][C]=[C]C1=O;121.0766:[C]([C])C1=[C][C][C]=[C]C1=O 136.052429496 CNP0391524 C8H8O2 39.0229:[C3H3]+;65.0384:[C5H6-H]+;79.0202:[C5H3O]+;81.0706:[C6H7+H]+H+;91.054:[C7H8-H]+;92.0568:[C7H8]+;94.0406:[C6H5O]+H+;109.0648:[C7H8O]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H8O-H]+;121.0766:[C8H8O]+H+ UHFFFAOYSA IGRSQEOIAAGSGS 182.1925183274092 39.0229_7.8;65.0384_65.9;79.0202_26.0;81.0706_8.6;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 11 16 187 187_CNP0391524 0.8053399327338492
0.6464366108856086 InChI=1S/C8H8O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3 796.0;1903.0;1703.0;1408.0;1803.0;1539.0;1439.0;1044.0;696.0;1060.0;843.0;743.0 2 39.0229:[C]([C])=[C];63.022:[C]([C])=[C][C][C];65.0384:[C]([C])=[C][C][C];79.0202:C([C])(=[C])C([C])=O;81.0706:[C]([C])[C]C([C])=[C];91.054:C([C])(=[C])[C]C([C])=[C];92.0568:C([C])(=[C])[C]C([C])=[C];94.0406:[C](=[C])C(C([C])=[C])=O;109.0648:C([C])(=[C])C(C([C])=[C])=O;111.0445:C([C])(=[C]C([C])=O)[C]=O;119.0491:C1([C])=[C][C][C]=C([C])C1=O;121.0766:C1([C])=[C][C][C]=C([C])C1=O 136.052429496 CNP0081563 C8H8O2 39.0229:[C3H4-H]+;63.022:[C5H5-2H]+;65.0384:[C5H5]+;79.0202:[C5H4O-H]+;81.0706:[C6H7+H]+H+;91.054:[C7H8-H]+;92.0568:[C7H8]+;94.0406:[C6H5O]+H+;109.0648:[C7H8O]+H+;111.0445:[C6H5O2+H]+H+;119.0491:[C8H8O-H]+;121.0766:[C8H8O]+H+ UHFFFAOYSA SENUUPBBLQWHMF 181.2705669612386 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 12 16 187 187_CNP0081563 0.8038678647191272
0.6464366108856086 InChI=1S/C8H8O2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3 796.0;1903.0;1703.0;1408.0;1803.0;1539.0;1439.0;1044.0;696.0;1060.0;843.0;743.0 2 39.0229:[C]([C])=[C];63.022:C([C])(=[C])[C][C];65.0384:C([C])(=[C])[C][C];79.0202:[C]([C])=[C]C([C])=O;81.0706:[C]([C])[C][C]=[C][C];91.054:[C]([C])=[C][C]C([C])=[C];92.0568:[C]([C])=[C][C]C([C])=[C];94.0406:[C]=[C]C(C([C])=[C])=O;109.0648:[C]([C])=[C]C(C([C])=[C])=O;111.0445:C([C])(=[C][C]=O)C([C])=O;119.0491:C1([C])=[C]C(C([C])=[C][C]1)=O;121.0766:C1([C])=[C]C(C([C])=[C][C]1)=O 136.052429496 CNP0221747 C8H8O2 39.0229:[C3H4-H]+;63.022:[C5H5-2H]+;65.0384:[C5H5]+;79.0202:[C5H4O-H]+;81.0706:[C6H7+H]+H+;91.054:[C7H8-H]+;92.0568:[C7H8]+;94.0406:[C6H5O]+H+;109.0648:[C7H8O]+H+;111.0445:[C6H5O2+H]+H+;119.0491:[C8H8O-H]+;121.0766:[C8H8O]+H+ UHFFFAOYSA MYKLQMNSFPAPLZ 181.2705669612386 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 12 16 187 187_CNP0221747 0.80388494693955
0.6382343764207348 InChI=1S/C8H8O2/c1-10-8-6-4-2-3-5-7(8)9/h2-6H,1H3 960.0;1320.0;960.0;796.0;1103.0;1303.0;960.0;696.0;696.0;843.0;743.0 2 39.0229:[c]([c])[c];63.022:[c][c][c][c][c];65.0384:[c]([c][c][c])[c];79.0202:[c]([c][c])[c]c=O;89.0379:[c]1[c][c][c][c][c][c]1;91.054:[c]1[c][c][c][c][c][c]1;94.0406:[c]([c][c][c])[c]c=O;109.0648:[c]([c][c][c][c]O[C])[c];111.0445:[c]([c])c(c([c])O[C])=O;119.0491:[c]1[c][c][c]c([c][c]1)O[C];121.0766:[c]1[c][c][c]c([c][c]1)O[C] 136.052429496 CNP0338475 C8H8O2 39.0229:[C3H3]+;63.022:[C5H3]+;65.0384:[C5H5]+;79.0202:[C5H4O-H]+;89.0379:[C7H4]+H+;91.054:[C7H4+2H]+H+;94.0406:[C6H5O]+H+;109.0648:[C7H8O]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H8O-H]+;121.0766:[C8H8O]+H+ UHFFFAOYSA IQYJSKNHDZZDGA 178.97053681634978 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;89.0379_6.8;91.054_999.0;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 11 16 187 187_CNP0338475 0.8086942097589706
0.6314366756780807 InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3 1224.0;1584.0;1572.0;1324.0;1103.0;1303.0;808.0;448.0;1224.0;843.0;743.0 2 39.0229:[c]([c])[c];63.022:[c]([c][c])[c][c];65.0384:[c]([c][c][c])[c];79.0202:[c][c][c][c][C]=O;89.0379:[c]1[c][c]c([C])[c][c]1;91.054:[c]1[c][c]c([C])[c][c]1;94.0406:[c]1[c][c][c]c([c]1)[O];109.0648:[c]1[c][c][c]c([c]1)O[C];111.0445:[c]([c])c([c][C]=O)O[C];119.0491:[c]1[c][c]c([C])c([c]1)O[C];121.0766:[c]1[c][c]c([C])c([c]1)O[C] 136.052429496 CNP0183883 C8H8O2 39.0229:[C3H3]+;63.022:[C5H3]+;65.0384:[C5H4]+H+;79.0202:[C5H4O-H]+;89.0379:[C7H4]+H+;91.054:[C7H4+2H]+H+;94.0406:[C6H4O+H]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H8O-H]+;121.0766:[C8H8O]+H+ UHFFFAOYSA PKZJLOCLABXVMC 177.06435909234122 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;89.0379_6.8;91.054_999.0;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 11 16 187 187_CNP0183883 0.8154957679763349
0.6314366756780807 InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3 1224.0;1584.0;1572.0;1324.0;1103.0;1303.0;808.0;448.0;1224.0;843.0;743.0 2 39.0229:[c][c][c];63.022:[c][c][c][c][c];65.0384:[c]([c][c])[c][c];79.0202:[c]([c])c([c])[C]=O;89.0379:[c]1[c][c][c][c]c1[C];91.054:[c]1[c][c][c][c]c1[C];94.0406:[c]1[c][c]c([c][c]1)[O];109.0648:[c]1[c][c]c([c][c]1)O[C];111.0445:c([c])([c][c]O[C])[C]=O;119.0491:[c]1[c][c]c([c]c1[C])O[C];121.0766:[c]1[c][c]c([c]c1[C])O[C] 136.052429496 CNP0283218 C8H8O2 39.0229:[C3H3]+;63.022:[C5H3]+;65.0384:[C5H4]+H+;79.0202:[C5H4O-H]+;89.0379:[C7H4]+H+;91.054:[C7H4+2H]+H+;94.0406:[C6H4O+H]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H8O-H]+;121.0766:[C8H8O]+H+ UHFFFAOYSA WMPDAIZRQDCGFH 177.06435909234122 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;89.0379_6.8;91.054_999.0;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 11 16 187 187_CNP0283218 0.8137717486401306
0.6311097679026912 InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 1572.0;1584.0;1572.0;1324.0;1103.0;1303.0;808.0;448.0;1224.0;843.0;743.0 2 39.0229:[c]([c])[c];63.022:[c]([c])[c][c][c];65.0384:[c][c][c][c][c];79.0202:[c][c]c([c])[C]=O;89.0379:[c]1[c]c([c][c][c]1)[C];91.054:[c]1[c]c([c][c][c]1)[C];94.0406:[c]1[c][c][c][c]c1[O];109.0648:[c]1[c][c][c][c]c1O[C];111.0445:[c]([c][c][C]=O)[c]O[C];119.0491:[c]1[c]c([c][c]c1O[C])[C];121.0766:[c]1[c]c([c][c]c1O[C])[C] 136.052429496 CNP0076403 C8H8O2 39.0229:[C3H2]+H+;63.022:[C5H3]+;65.0384:[C5H4]+H+;79.0202:[C5H4O-H]+;89.0379:[C7H4]+H+;91.054:[C7H4+2H]+H+;94.0406:[C6H4O+H]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H8O-H]+;121.0766:[C8H8O]+H+ UHFFFAOYSA ZRSNZINYAWTAHE 176.97268922589026 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;89.0379_6.8;91.054_999.0;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 11 16 187 187_CNP0076403 0.81593529330666
0.6184966810575723 InChI=1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3 1355.0;1803.0;1703.0;712.0;2298.0;2298.0;2098.0;2098.0;348.0;1455.0;1224.0;843.0;743.0 2 39.0229:[c][c][c];63.022:[c]([c])[c][C]=[C];65.0384:[c]([c])[c][C]=[C];79.0202:[c]1[c][c]oc1[C];81.0706:[C](=[C][C][C])[c][c];89.0379:[c]([c])[c][C]=[C][C][C];91.054:[c]([c])[c][C]=[C][C][C];92.0568:[c]([c])[c][C]=[C][C][C];94.0406:[c]1[c][c]oc1[C]=[C];109.0648:[c]([c])[c][C]=[C]C([C])=O;111.0445:[C](=[C]C([C])=O)[c]o[c];119.0491:[c]1[c][c]oc1[C]=[C][C][C];121.0766:[c]1[c][c]oc1[C]=[C][C][C] 136.052429496 CNP0253881 C8H8O2 39.0229:[C3H3]+;63.022:[C5H4-H]+;65.0384:[C5H4]+H+;79.0202:[C5H4O-H]+;81.0706:[C6H6+2H]+H+;89.0379:[C7H7-2H]+;91.054:[C7H7]+;92.0568:[C7H7]+H+;94.0406:[C6H5O]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H8O-H]+;121.0766:[C8H8O]+H+ UHFFFAOYSA GBKGJMYPQZODMI 173.43578960565722 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;81.0706_8.6;89.0379_6.8;91.054_999.0;92.0568_71.9;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 13 16 187 187_CNP0253881 0.7976914516207215
0.5958329594198799 InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 1224.0;1672.0;1224.0;1584.0;1103.0;1303.0;1784.0;2067.0;1224.0;843.0;743.0 2 39.0229:[c]([c])[c];63.022:[c]([c])[c][c][c];65.0384:[c]([c][c][c])[c];79.0202:[c]([c])c([c])[C]=O;89.0379:[c]1[c][c][c]c([c]1)[C];91.054:[c]1[c][c][c]c([c]1)[C];94.0406:[c]([c])c([c][c])[C]=O;109.0648:[c]([c])c([c][c])[C]O[C];111.0445:[c]([c])c([c])C(=O)O[C];119.0491:[c]1[c][c][c]c([c]1)[C]O[C];121.0766:[c]1[c][c][c]c([c]1)[C]O[C] 136.052429496 CNP0233777 C8H8O2 39.0229:[C3H3]+;63.022:[C5H4-H]+;65.0384:[C5H5]+;79.0202:[C5H2O]+H+;89.0379:[C7H4]+H+;91.054:[C7H4+2H]+H+;94.0406:[C6H3O+2H]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H8O-H]+;121.0766:[C8H8O]+H+ UHFFFAOYSA QPJVMBTYPHYUOC 167.08054053477318 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;89.0379_6.8;91.054_999.0;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 11 16 187 187_CNP0233777 0.8026967343749344
0.395370878845088 InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6,9-10H 1224.0;1672.0;1224.0;1584.0;1072.0;1684.0;1224.0;360.0 2 39.0229:[c]([c])[c];63.022:[c]([c])[c][c][c];65.0384:[c]([c][c][c])[c];79.0202:[c]([c])[c]C(=[C])[O];89.0379:[c]1[c][c][c]c([c]1)[C];94.0406:[c]([c])c([c])C(=[C])[O];111.0445:[c]([c])c([c])C(=[C][O])[O];119.0491:[c]1[c][c][c]c([c]1)C(=[C])[O] 136.052429496 CNP0119701 C8H8O2 39.0229:[C3H3]+;63.022:[C5H4-H]+;65.0384:[C5H5]+;79.0202:[C5H3O]+;89.0379:[C7H3+H]+H+;94.0406:[C6H4O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H6O]+H+ UHFFFAOYSA NYSXWUPVOCFRSE 110.8679523426538 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;89.0379_6.8;94.0406_7.6;111.0445_9.2;119.0491_219.8 8 16 187 187_CNP0119701 0.7004834142272514
0.3577618591057717 InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3 1224.0;1684.0;1224.0;1684.0;360.0;2067.0;1224.0;843.0;743.0 2 39.0229:[c]([c])[c];63.022:[c]([c])[c][c][c];65.0384:[c]([c][c][c])[c];79.0202:[c]([c])c([c][c])[O];94.0406:[c]1[c][c][c]c([c]1)[O];109.0648:[c]([c])c([c][c])O[C][C];111.0445:[c]([c])c([c])OC([C])=O;119.0491:[c]1[c][c][c]c([c]1)O[C][C];121.0766:[c]1[c][c][c]c([c]1)O[C][C] 136.052429496 CNP0333279 C8H8O2 39.0229:[C3H3]+;63.022:[C5H4-H]+;65.0384:[C5H5]+;79.0202:[C5H4O-H]+;94.0406:[C6H5O]+H+;109.0648:[C7H7O+H]+H+;111.0445:[C6H6O2]+H+;119.0491:[C8H8O-H]+;121.0766:[C8H8O]+H+ UHFFFAOYSA IPBVNPXQWQGGJP 100.32181647070414 39.0229_7.8;63.022_7.6;65.0384_65.9;79.0202_26.0;94.0406_7.6;109.0648_24.0;111.0445_9.2;119.0491_219.8;121.0766_7.6 9 16 187 187_CNP0333279 0.6740909399470196
1.0 InChI=1S/C8H14N2O2/c9-7(11)6-10-5-3-1-2-4-8(10)12/h1-6H2,(H2,9,11) 1496.0;753.0;765.0;653.0;1058.0;753.0;753.0;958.0;753.0;958.0;653.0;1058.0;610.0;1453.0;1158.0;958.0;958.0;1058.0;653.0;1158.0;1113.0;1048.0;710.0;1366.0;610.0;1001.0;653.0;653.0;1466.0;1291.0;1466.0;1366.0;653.0;405.0;653.0;653.0;1013.0;348.0;348.0;653.0;653.0;753.0;360.0;713.0 2 39.0225:[C]([C])[C];41.0388:[C]([C])[C];42.0327:[C]([C])=[N];43.0186:[C]([C])=O;44.05:[C]([C])[N];55.0179:[C]([C])[C]=O;55.0541:[C][C][C][C];56.0137:C([C])([N])=O;69.0698:[C]([C][C][C])[C];70.0296:[C]([C])C([N])=O;70.0733:[C]([C][C][C])[C];72.0445:[C]([C])C([N])=O;73.0475:C([C][N])(=[N])[O];81.0698:[C]([C][C][C])[C][C];82.0656:[C]([C][C][C][N])[C];84.0444:[C]([C])[C]C([N])=O;84.0806:[C]([C][C][C][N])[C];86.0965:[C]([C][C][C][N])[C];87.0554:C([C][N][C])(=[N])[O];87.0995:[C]([C][C][C][N])[C];95.0502:[C]([C])[C][N][C][C]=[N];96.0807:[C]1[C][C][C][N][C][C]1;97.065:[C]([C][C][C])[C][C]=O;98.0251:[C]([C][N]C([C])=O)[O];98.0689:[C]([C][C][C])[C][C]=O;98.0966:[C]([C][C][C][N][C])[C];101.0348:C([C][N][C]=O)(=[N])[O];101.0703:[C]([C])[N][C]C(=[N])[O];102.0543:[C]([C][N]C([C])=O)[O];108.0799:[C]1[C][C][C]N([C])[C][C]1;111.0423:[C]([C])C([N][C][C][O])=O;112.0392:[C]([C])C([N][C][C][O])=O;114.0424:C([C][N]C([C])=O)(=[N])[O];114.0912:[C]1[C][C][C][N]C([C]1)=O;115.0509:C([C][N]C([C])=O)(=[N])[O];115.0948:[C]([C])[C][N][C]C(=[N])[O];125.1074:[C]([C][C][C][N][C][C]=[N])[C];126.091:[C]1[C][C][C]N([C])C([C]1)=O;127.0952:[C]1[C][C][C]N([C])C([C]1)=O;129.0649:[C]([C])C([N][C]C(=[N])[O])=O;143.1178:[C]([C][C][C][N][C]C(=[N])[O])[C];144.1186:[C]([C][C][C][N][C]C(=[N])[O])[C];153.102:[C]1[C][C][C]N([C][C]=[N])C([C]1)=O;154.0862:[C]1[C][C][C]N([C][C][O])C([C]1)=O 170.105527688 CNP0389880 C8H14N2O2 39.0225:[C3H4-H]+;41.0388:[C3H6-H]+;42.0327:[C2H2N+H]+H+;43.0186:[C2H2O]+H+;44.05:[C2H4N+H]+H+;55.0179:[C3H4O-H]+;55.0541:[C4H8-H]+;56.0137:[C2H2NO]+;69.0698:[C5H10-H]+;70.0296:[C3H4NO]+;70.0733:[C5H10]+;72.0445:[C3H4NO+H]+H+;73.0475:[C2H4N2O]+H+;81.0698:[C6H10-H]+;82.0656:[C5H10N-2H]+;84.0444:[C4H6NO]+;84.0806:[C5H10N]+;86.0965:[C5H10N+H]+H+;87.0554:[C3H6N2O]+H+;87.0995:[C5H10N+2H]+H+;95.0502:[C5H8N2-H]+;96.0807:[C6H10N]+;97.065:[C6H10O-H]+;98.0251:[C4H5NO2-H]+;98.0689:[C6H10O]+;98.0966:[C6H12N]+;101.0348:[C3H4N2O2]+H+;101.0703:[C4H8N2O]+H+;102.0543:[C4H5NO2+2H]+H+;108.0799:[C7H12N-2H]+;111.0423:[C5H7NO2-2H]+;112.0392:[C5H7NO2-H]+;114.0424:[C4H6N2O2]+;114.0912:[C6H10NO+H]+H+;115.0509:[C4H6N2O2]+H+;115.0948:[C5H10N2O]+H+;125.1074:[C7H12N2]+H+;126.091:[C7H12NO]+;127.0952:[C7H12NO]+H+;129.0649:[C5H8N2O2]+H+;143.1178:[C7H14N2O]+H+;144.1186:[C7H14N2O+H]+H+;153.102:[C8H12N2O]+H+;154.0862:[C8H13NO2-H]+ UHFFFAOYSA GINVVVBYRCSQIJ 602.0078184993532 39.0225_29.6;41.0388_25.1;42.0327_13.5;43.0186_8.7;44.05_27.7;55.0179_17.7;55.0541_9.0;56.0137_20.3;69.0698_116.0;70.0296_16.4;70.0733_8.1;72.0445_67.7;73.0475_10.0;81.0698_21.6;82.0656_9.3;84.0444_99.9;84.0806_13.5;86.0965_999.0;87.0554_145.0;87.0995_35.4;95.0502_32.2;96.0807_11.6;97.065_309.4;98.0251_15.1;98.0689_38.7;98.0966_315.8;101.0348_22.9;101.0703_8.1;102.0543_8.1;108.0799_23.2;111.0423_7.7;112.0392_41.9;114.0424_11.6;114.0912_709.0;115.0509_74.1;115.0948_54.8;125.1074_21.6;126.091_418.9;127.0952_27.4;129.0649_8.7;143.1178_206.2;144.1186_14.2;153.102_8.7;154.0862_12.6 44 58 61 61_CNP0389880 0.419355951359731
0.7711113369122411 InChI=1S/C8H14N2O2/c1-5(2)3-6-8(12)9-4-7(11)10-6/h5-6H,3-4H2,1-2H3,(H,9,12)(H,10,11) 796.0;1170.0;918.0;1509.0;1466.0;1366.0;1001.0;710.0;753.0;958.0;653.0;1058.0;1018.0;1278.0;1001.0;961.0;1061.0;1466.0;970.0;1366.0;958.0;1170.0;653.0;1509.0;1466.0;1113.0;1466.0;1366.0;348.0;610.0;448.0;710.0;1521.0;753.0;653.0;448.0;1061.0;360.0 2 41.0388:[C]([C])[C];42.0327:[C]([C])=[N];43.0186:[C]([C])[O];44.05:[C]([C])[N];54.0102:[C]([C])[C][O];55.0179:[C]([C])[C][O];55.0541:[C]([C])[C][C];56.0137:C([C])(=[N])[O];69.0698:[C]([C])([C])[C][C];70.0296:[C]([C])C(=[N])[O];70.0733:[C]([C])([C])[C][C];72.0445:[C]([C])C(=[N])[O];73.0475:C([C][N])(=[N])[O];81.0698:[C]([C])([C])[C][C][C];84.0444:[C]([C])C(=N[C])[O];84.0806:[C]([C])([C])[C][C][N];86.0965:[C]([C])([C])[C][C][N];87.0554:[C]([C])(C(=[N])[O])[N];96.0807:[C]([C])([C])[C][C][C]=[N];98.0251:C([C])(=N[C][C][O])[O];98.0689:[C]([C])[C][C]C(=[N])[O];98.0966:[C]([C])([C])[C][C][C]=[N];101.0348:C([C]N=[C][O])(=[N])[O];101.0703:[C]([C])(C(=N[C])[O])[N];102.0543:C([C])(=N[C][C][O])[O];108.0799:[C]([C])([C])[C][C][C]=N[C];111.0423:[C]([C])([C][O])N=C([C])[O];112.0392:[C]([C])([C][O])N=C([C])[O];114.0424:C=1([C]N=C([C]N1)[O])[O];114.0912:[C]([C])([C])[C][C]C(=[N])[O];115.0509:C=1([C]N=C([C]N1)[O])[O];115.0948:[C]([C])([C])[C][C]C(=[N])[O];125.1074:[C]([C])([C])[C][C]([C]=N[C])[N];126.091:[C]([C])([C])[C][C]C(=N[C])[O];127.0952:[C]([C])([C])[C][C]C(=N[C])[O];129.0649:[C]1([C])C(=N[C]C(=N1)[O])[O];143.1178:[C]([C])([C])[C][C](C(=N[C])[O])[N];153.102:[C]([C])([C])[C][C]1C(=N[C][C]=N1)[O] 170.105527688 CNP0337539 C8H14N2O2 41.0388:[C3H6-H]+;42.0327:[C2HN+2H]+H+;43.0186:[C2H3O]+;44.05:[C2H3N+2H]+H+;54.0102:[C3H4O-2H]+;55.0179:[C3H4O-H]+;55.0541:[C4H7]+;56.0137:[C2H3NO-H]+;69.0698:[C5H10-H]+;70.0296:[C3H4NO]+;70.0733:[C5H10]+;72.0445:[C3H4NO+H]+H+;73.0475:[C2H3N2O+H]+H+;81.0698:[C6H8]+H+;84.0444:[C4H6NO]+;84.0806:[C5H10N]+;86.0965:[C5H10N+H]+H+;87.0554:[C3H4N2O+2H]+H+;96.0807:[C6H9N]+H+;98.0251:[C4H5NO2-H]+;98.0689:[C5H8NO]+;98.0966:[C6H9N+2H]+H+;101.0348:[C3H4N2O2]+H+;101.0703:[C4H6N2O+2H]+H+;102.0543:[C4H5NO2+2H]+H+;108.0799:[C7H11N-H]+;111.0423:[C5H7NO2-2H]+;112.0392:[C5H7NO2-H]+;114.0424:[C4H5N2O2]+H+;114.0912:[C6H11NO]+H+;115.0509:[C4H5N2O2+H]+H+;115.0948:[C6H11NO+H]+H+;125.1074:[C7H10N2+2H]+H+;126.091:[C7H13NO-H]+;127.0952:[C7H13NO]+;129.0649:[C5H7N2O2+H]+H+;143.1178:[C7H13N2O+H]+H+;153.102:[C8H12N2O]+H+ UHFFFAOYSA VQFHWKRNHGHZTK 464.2150537546581 41.0388_25.1;42.0327_13.5;43.0186_8.7;44.05_27.7;54.0102_11.9;55.0179_17.7;55.0541_9.0;56.0137_20.3;69.0698_116.0;70.0296_16.4;70.0733_8.1;72.0445_67.7;73.0475_10.0;81.0698_21.6;84.0444_99.9;84.0806_13.5;86.0965_999.0;87.0554_145.0;96.0807_11.6;98.0251_15.1;98.0689_38.7;98.0966_315.8;101.0348_22.9;101.0703_8.1;102.0543_8.1;108.0799_23.2;111.0423_7.7;112.0392_41.9;114.0424_11.6;114.0912_709.0;115.0509_74.1;115.0948_54.8;125.1074_21.6;126.091_418.9;127.0952_27.4;129.0649_8.7;143.1178_206.2;153.102_8.7 38 58 61 61_CNP0337539 1.0
0.6418125804572299 InChI=1S/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11) 1201.0;1001.0;961.0;1266.0;1061.0;753.0;958.0;1478.0;710.0;961.0;610.0;710.0;970.0;958.0;1170.0;1018.0;1278.0;1478.0;710.0;1101.0;1466.0;1061.0;1113.0;1466.0;1366.0;653.0;1101.0;653.0;1018.0;1521.0;753.0;653.0;448.0;1061.0;360.0 2 39.0225:[C]([C])[C];41.0388:[C]([C])[C];42.0327:[C]([C])[N];43.0186:[C]([C])[O];44.05:[C]([C])[N];55.0541:[C]([C])([C])[C];56.0137:C([C])(=[N])[O];69.0698:[C]([C])([C])[C][C];70.0296:[C]([C])C(=[N])[O];70.0733:[C]([C])([C])[C][N];72.0445:[C]([C])C(=[N])[O];73.0475:[C]([C])C(=[N])[O];82.0656:[C]([C])([C])[C][C]=[N];84.0444:[C]([C])[C]C(=[N])[O];84.0806:[C]([C])([C])[C][C]=[N];87.0554:[C]([C])(C(=[N])[O])[N];95.0502:[C]([C])([C])[C]([C]=[N])[N];97.065:[C]([C])([C])[C]([C]=[N])[N];98.0689:[C]([C])([C])[C]C(=[N])[O];101.0348:C([C]N=[C][O])(=[N])[O];101.0703:[C]([C])[C](C(=[N])[O])[N];102.0543:[C]([C])([C][O])N=[C][O];108.0799:[C]([C])([C])[C][C]=N[C][C];111.0423:[C]([C])C(=N[C][C][O])[O];112.0392:[C]([C])C(=N[C][C][O])[O];114.0424:[C]([C])(C(=[N])[O])N=[C][O];114.0912:[C]([C])[C]C(=N[C][C])[O];115.0509:[C]([C])(C(=[N])[O])N=[C][O];115.0948:[C]([C])([C])[C](C(=[N])[O])[N];125.1074:[C]([C])([C])[C]([C]=N[C][C])[N];126.091:[C]([C])([C])[C]C(=N[C][C])[O];127.0952:[C]([C])([C])[C]C(=N[C][C])[O];129.0649:[C]1([C])C(=N[C]C(=N1)[O])[O];143.1178:[C]([C])([C])[C](C(=N[C][C])[O])[N];153.102:[C]([C])([C])[C]1C(=N[C]([C])[C]=N1)[O] 170.105527688 CNP0328642 C8H14N2O2 39.0225:[C3H5-2H]+;41.0388:[C3H5]+;42.0327:[C2H4N]+;43.0186:[C2H2O]+H+;44.05:[C2H4N+H]+H+;55.0541:[C4H8-H]+;56.0137:[C2H2NO]+;69.0698:[C5H6+2H]+H+;70.0296:[C3H5NO-H]+;70.0733:[C4H8N]+;72.0445:[C3H5NO]+H+;73.0475:[C3H5NO+H]+H+;82.0656:[C5H7N]+H+;84.0444:[C4H6NO]+;84.0806:[C5H7N+2H]+H+;87.0554:[C3H5N2O+H]+H+;95.0502:[C5H6N2]+H+;97.065:[C5H6N2+2H]+H+;98.0689:[C5H9NO-H]+;101.0348:[C3H3N2O2+H]+H+;101.0703:[C4H6N2O+2H]+H+;102.0543:[C4H6NO2+H]+H+;108.0799:[C7H11N-H]+;111.0423:[C5H7NO2-2H]+;112.0392:[C5H7NO2-H]+;114.0424:[C4H6N2O2]+;114.0912:[C6H10NO+H]+H+;115.0509:[C4H6N2O2]+H+;115.0948:[C5H9N2O+H]+H+;125.1074:[C7H10N2+2H]+H+;126.091:[C7H13NO-H]+;127.0952:[C7H13NO]+;129.0649:[C5H7N2O2+H]+H+;143.1178:[C7H13N2O+H]+H+;153.102:[C8H12N2O]+H+ UHFFFAOYSA ORLDMMKUTCCBSM 386.3761914464976 39.0225_29.6;41.0388_25.1;42.0327_13.5;43.0186_8.7;44.05_27.7;55.0541_9.0;56.0137_20.3;69.0698_116.0;70.0296_16.4;70.0733_8.1;72.0445_67.7;73.0475_10.0;82.0656_9.3;84.0444_99.9;84.0806_13.5;87.0554_145.0;95.0502_32.2;97.065_309.4;98.0689_38.7;101.0348_22.9;101.0703_8.1;102.0543_8.1;108.0799_23.2;111.0423_7.7;112.0392_41.9;114.0424_11.6;114.0912_709.0;115.0509_74.1;115.0948_54.8;125.1074_21.6;126.091_418.9;127.0952_27.4;129.0649_8.7;143.1178_206.2;153.102_8.7 35 58 61 61_CNP0328642 0.869925807674104
1.0 InChI=1S/C11H16O3/c1-3-4-5-9-7-14-11(13)10(9)6-8(2)12/h3-4,8,12H,5-7H2,1-2H3 448.0;796.0;348.0;796.0;896.0;1308.0;708.0;1420.0;960.0;808.0;1684.0;960.0;1432.0;1044.0;972.0;696.0;1072.0;796.0;896.0;1144.0;1244.0;1044.0;1244.0;1144.0;696.0;972.0;896.0;1072.0;1320.0;1256.0;1256.0;1056.0;1056.0;1156.0;696.0;796.0;896.0;1256.0;1056.0;1256.0;696.0;1168.0;348.0;448.0;348.0;1168.0;808.0;960.0 2 39.0233:[C](=[C])[C];41.0369:[C]([C])=[C];43.0169:[C]([C])[O];57.032:[C]([C][C])[O];65.0382:[C](=[C])[C][C][C];67.0543:[C]([C])=[C][C][C];68.0265:[C]([C])[C][C][O];71.0491:[C]([C])([C][C])[O];79.0203:[C]([C])[C][C][C]=O;79.0529:[C]([C])=[C][C][C]=[C];81.0692:[C]([C])=[C][C][C][C];83.0125:[C]=1[C]OC([C]1)=O;83.0853:[C]([C])=[C][C][C][C];84.0169:[C]=1[C]OC([C]1)=O;85.0279:[C]=1[C]OC([C]1)=O;85.0642:[C]([C])([C][C]=[C])[O];91.0547:[C]([C])=[C][C][C]=[C][C];93.071:[C]([C])=[C][C][C]=[C][C];95.0491:[C]([C])([C][C]=[C][C])[O];95.0855:[C]([C])=[C][C][C]=[C][C];97.0283:C=1([C])[C]OC([C]1)=O;97.0657:[C]([C])=[C][C][C][C][O];99.0416:C=1([C])[C]OC([C]1)=O;99.0807:[C]([C])=[C][C][C][C][O];101.0239:[C]([C][C]C(=O)[O])[O];105.045:[C]([C])=[C][C][C]=[C][C]=O;105.0686:[C]([C])=[C][C]C([C])=[C][C];107.086:[C]([C])=[C][C]C([C])=[C][C];109.0643:[C]([C])=[C][C]C([C][O])=[C];109.1015:[C]([C])=[C][C]C([C])=[C][C];111.0438:C=1([C])[C]OC(C1[C])=O;112.0516:C=1([C])[C]OC(C1[C])=O;113.0599:C=1([C])[C]OC(C1[C])=O;119.0483:[C]([C])=[C][C][C]=C([C])[C]=O;121.0764:[C]([C])=[C][C][C]=C([C])[C]=O;123.1171:[C]([C])=[C][C][C]=[C][C][C][C];127.0393:[C]([C]C1=[C][C]OC1=O)[O];133.1003:[C]([C])=[C][C]C([C])=[C][C][C][C];137.0585:[C]([C])=[C][C]C=1[C]OC([C]1)=O;140.046:[C]([C])([C]C1=[C][C]OC1=O)[O];141.0528:[C]([C])([C]C1=[C][C]OC1=O)[O];141.0907:[C]([C])([C]C(=C([C])[C])[C]=O)[O];151.112:[C]([C])=[C][C]C([C])=[C][C][C]([C])[O];153.0556:[C]([C])C=1[C]OC(C1[C][C][O])=O;154.0735:[C]([C])([C]C1=C([C])[C]OC1=O)[O];164.0433:[C](=[C])[C]C=1[C]OC(C1[C][C][O])=O;169.1238:[C]([C])=[C][C]C([C][O])=[C][C][C]([C])[O];170.1277:[C]([C])=[C][C]C([C][O])=[C][C][C]([C])[O] 196.109944372 CNP0353600 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H5]+;43.0169:[C2H4O-H]+;57.032:[C3H4O]+H+;65.0382:[C5H6-H]+;67.0543:[C5H7]+;68.0265:[C4H5O-H]+;71.0491:[C4H7O]+;79.0203:[C5H4O-H]+;79.0529:[C6H7]+;81.0692:[C6H9]+;83.0125:[C4H2O2]+H+;83.0853:[C6H9+H]+H+;84.0169:[C4H2O2+H]+H+;85.0279:[C4H2O2+2H]+H+;85.0642:[C5H7O+H]+H+;91.0547:[C7H9-2H]+;93.071:[C7H9]+;95.0491:[C6H9O-2H]+;95.0855:[C7H9+H]+H+;97.0283:[C5H4O2]+H+;97.0657:[C6H9O]+;99.0416:[C5H4O2+2H]+H+;99.0807:[C6H9O+H]+H+;101.0239:[C4H4O3]+H+;105.045:[C7H7O-2H]+;105.0686:[C8H11-2H]+;107.086:[C8H11]+;109.0643:[C7H9O]+;109.1015:[C8H11+H]+H+;111.0438:[C6H6O2]+H+;112.0516:[C6H6O2+H]+H+;113.0599:[C6H6O2+2H]+H+;119.0483:[C8H9O-2H]+;121.0764:[C8H9O]+;123.1171:[C9H12+2H]+H+;127.0393:[C6H6O3]+H+;133.1003:[C10H14-H]+;137.0585:[C8H9O2]+;140.046:[C7H9O3-H]+;141.0528:[C7H9O3]+;141.0907:[C8H11O2+H]+H+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H11O3-H]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA PWZHEFFAUWAEMU 671.1624542916661 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;105.045_79.0;105.0686_57.2;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;123.1171_118.1;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 48 74 87370 87370_CNP0353600 1.0
0.9957871708542914 InChI=1S/C11H16O3/c1-3-4-5-6-10(12)9-7-14-11(13)8(9)2/h3-4,10,12H,5-7H2,1-2H3 448.0;796.0;348.0;796.0;896.0;796.0;708.0;808.0;1056.0;960.0;1268.0;808.0;708.0;696.0;908.0;796.0;896.0;696.0;1520.0;1320.0;1508.0;1244.0;1420.0;348.0;1044.0;448.0;348.0;1308.0;1532.0;1332.0;1256.0;1432.0;808.0;908.0;1056.0;1244.0;1256.0;348.0;1168.0;708.0;448.0;348.0;972.0;808.0;960.0 2 39.0233:[C](=[C])[C];41.0369:[C]([C])=[C];43.0169:[C]([C])[O];57.032:[C]([C])[C][O];68.0265:C([C])(=[C])[C]=O;71.0491:[C]([C])[C][C][O];79.0203:C([C])(=[C][C])[C]=O;79.0529:[C]([C])=[C][C][C][C];81.0692:[C]([C])=[C][C][C][C];83.0125:[C]=1[C]OC([C]1)=O;83.0853:[C]([C])=[C][C][C][C];84.0169:[C]=1[C]OC([C]1)=O;85.0279:[C]=1[C]OC([C]1)=O;85.0642:[C](=[C])[C][C][C][O];91.0547:[C]([C])=[C][C][C][C][C];93.071:[C]([C])=[C][C][C][C][C];94.0423:[C](=[C])[C][C][C]([C])[O];95.0491:[C]([C])[C]([C]=[C][C])[O];95.0855:[C]([C])=[C][C][C][C][C];97.0283:C1([C])=[C][C]OC1=O;97.0657:[C]([C])[C]([C]=[C][C])[O];99.0416:C1([C])=[C][C]OC1=O;99.0807:[C]([C])=[C][C][C][C][O];101.0239:[C]([C]O[C]=O)[C][O];105.0686:[C]([C])=[C][C][C][C][C][C];107.086:[C]([C])=[C][C][C][C][C][C];109.0643:[C]([C])[C](C([C])=[C][C])[O];109.1015:[C]([C])=[C][C][C][C][C][C];111.0438:C1([C])=C([C]OC1=O)[C];112.0516:C1([C])=C([C]OC1=O)[C];113.0599:[C]([C])=C([C][O])[C]([C])[O];121.0764:[C](=[C])[C][C][C]([C]=[C][C])[O];123.1171:[C]([C])=[C][C][C][C][C]=[C][C];127.0393:C1([C])=C([C]OC1=O)[C][O];133.1003:[C]([C])=[C][C][C][C]C([C])=[C][C];137.0585:[C]([C])[C]C=1[C]OC(C1[C])=O;140.046:C1([C])=C([C]OC1=O)[C]([C])[O];141.0528:C1([C])=C([C]OC1=O)[C]([C])[O];141.0907:[C]([C])=[C][C][C][C]([C][C][O])[O];151.112:[C]([C])=[C][C][C][C](C([C])=[C][C])[O];153.0556:[C]([C])[C][C](C=1[C]OC([C]1)=O)[O];154.0735:[C]([C])[C](C=1[C]OC(C1[C])=O)[O];164.0433:[C](=[C])[C][C][C](C=1[C]OC([C]1)=O)[O];169.1238:[C]([C])=[C][C][C][C](C([C][O])=[C][C])[O];170.1277:[C]([C])=[C][C][C][C](C([C][O])=[C][C])[O] 196.109944372 CNP0226439 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H5]+;43.0169:[C2H4O-H]+;57.032:[C3H6O-H]+;68.0265:[C4H3O]+H+;71.0491:[C4H7O]+;79.0203:[C5H5O-2H]+;79.0529:[C6H8-H]+;81.0692:[C6H8]+H+;83.0125:[C4H2O2]+H+;83.0853:[C6H8+2H]+H+;84.0169:[C4H2O2+H]+H+;85.0279:[C4H2O2+2H]+H+;85.0642:[C5H8O]+H+;91.0547:[C7H9-2H]+;93.071:[C7H9]+;94.0423:[C6H8O-2H]+;95.0491:[C6H9O-2H]+;95.0855:[C7H9+H]+H+;97.0283:[C5H5O2]+;97.0657:[C6H9O]+;99.0416:[C5H5O2+H]+H+;99.0807:[C6H11O]+;101.0239:[C4H4O3]+H+;105.0686:[C8H11-2H]+;107.086:[C8H11]+;109.0643:[C7H11O-2H]+;109.1015:[C8H11+H]+H+;111.0438:[C6H5O2+H]+H+;112.0516:[C6H5O2+2H]+H+;113.0599:[C6H9O2]+;121.0764:[C8H11O-2H]+;123.1171:[C9H12+2H]+H+;127.0393:[C6H7O3]+;133.1003:[C10H14-H]+;137.0585:[C8H9O2]+;140.046:[C7H9O3-H]+;141.0528:[C7H9O3]+;141.0907:[C8H13O2]+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H11O3-H]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA WGPOFWGOLKSEIR 668.3349615427209 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;105.0686_57.2;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;123.1171_118.1;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 45 74 87370 87370_CNP0226439 0.9996528979447049
0.991663978536725 InChI=1S/C11H16O3/c1-3-4-5-6-7-9-8-11(2,13)14-10(9)12/h6-8,13H,3-5H2,1-2H3 348.0;796.0;696.0;808.0;896.0;972.0;708.0;1044.0;808.0;796.0;1156.0;1156.0;1056.0;1044.0;1144.0;1256.0;348.0;1156.0;1056.0;1520.0;1244.0;1044.0;1056.0;1056.0;960.0;808.0;1156.0;1168.0;896.0;1256.0;1915.0;796.0;1056.0;696.0;1056.0;1056.0;1156.0;1256.0;1056.0;1651.0;612.0;1168.0;808.0;348.0;448.0;1072.0;808.0;348.0 2 39.0233:[C]([C])=[C];41.0369:[C]([C])=[C];43.0169:[C]([C])[O];57.032:[C]([C])([C])[O];65.0382:[C]([C])=[C][C]=[C];67.0543:[C]([C])[C][C]=[C];68.0265:[C]=[C][C]([C])[O];71.0491:[C]=[C][C]([C])[O];79.0203:[C](=[C])C(=[C])[C]=O;79.0529:[C]([C])[C]=[C][C]=[C];81.0692:[C]([C])[C]=[C][C]=[C];83.0125:[C]=[C]C([C])([O])[O];83.0853:[C]([C])[C][C][C]=[C];84.0169:[C]=[C]C([C])([O])[O];85.0279:[C]=[C]C([C])([O])[O];85.0642:[C]([C])=[C][C]([C])[O];91.0547:[C]([C])[C][C]=[C][C]=[C];93.071:[C]([C])[C][C]=[C][C]=[C];94.0423:[C]([C])=[C]C(=[C])[C]=O;95.0491:[C](=[C])[C]=[C][C]([C])[O];95.0855:[C]([C])[C][C][C]=[C][C];97.0283:[C]1=[C][C]([C])OC1=O;97.0657:[C](=[C])[C]=[C][C]([C])[O];99.0416:[C](=[C][C]([C])[O])[C]=O;101.0239:[C]1=[C][C]([O])OC1=O;105.045:[C]([C])[C]=[C]C(=[C])[C]=O;105.0686:[C]([C])[C][C][C]=[C][C][C];107.086:[C]([C])[C][C][C]=[C][C]=[C];109.0643:[C]([C])=[C][C]=[C][C]([C])[O];109.1015:[C]([C])[C][C][C]=[C][C]=[C];111.0438:[C](=[C])[C]=[C]C([C])([O])[O];112.0516:[C](=[C])[C]=[C]C([C])([O])[O];113.0599:[C](=[C])[C]=[C]C([C])([O])[O];119.0483:[C]([C])[C][C]=[C]C(=[C])[C]=O;121.0764:[C]([C])[C][C]=[C]C(=[C])[C]=O;123.1171:[C]([C])[C][C][C]=[C]C(=[C])[C];127.0393:C1([C])=[C]C([C])([O])OC1=O;133.1003:[C]([C])[C][C][C]=[C][C]=[C][C][C];137.0585:[C]([C])=[C]C1=[C][C]([C])OC1=O;140.046:[C](=[C])C1=[C]C([C])([O])OC1=O;141.0528:[C](=[C])C1=[C]C([C])([O])OC1=O;141.0907:[C]([C])[C][C][C]=[C][C]C(=O)[O];151.112:[C]([C])[C][C][C]=[C][C]=[C][C]([C])[O];153.0556:[C]([C])=[C]C1=[C]C([C])([O])OC1=O;154.0735:[C]([C])=[C]C1=[C]C([C])([O])OC1=O;164.0433:[C]([C])[C][C]=[C]C1=[C][C]([O])OC1=O;169.1238:[C]([C])[C][C][C]=[C][C]=[C]C([C])([O])[O];170.1277:[C]([C])[C][C][C]=[C][C]=[C]C([C])([O])[O] 196.109944372 CNP0198766 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H4]+H+;43.0169:[C2H4O-H]+;57.032:[C3H5O]+;65.0382:[C5H5]+;67.0543:[C5H8-H]+;68.0265:[C4H5O-H]+;71.0491:[C4H5O+H]+H+;79.0203:[C5H3O]+;79.0529:[C6H7]+;81.0692:[C6H7+H]+H+;83.0125:[C4H5O2-2H]+;83.0853:[C6H11]+;84.0169:[C4H5O2-H]+;85.0279:[C4H5O2]+;85.0642:[C5H6O+2H]+H+;91.0547:[C7H9-2H]+;93.071:[C7H9]+;94.0423:[C6H5O]+H+;95.0491:[C6H7O]+;95.0855:[C7H11]+;97.0283:[C5H3O2+H]+H+;97.0657:[C6H7O+H]+H+;99.0416:[C5H5O2+H]+H+;101.0239:[C4H2O3+2H]+H+;105.045:[C7H7O-2H]+;105.0686:[C8H11-2H]+;107.086:[C8H12-H]+;109.0643:[C7H9O]+;109.1015:[C8H12]+H+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H7O2+H]+H+;119.0483:[C8H9O-2H]+;121.0764:[C8H9O]+;123.1171:[C9H12+2H]+H+;127.0393:[C6H6O3]+H+;133.1003:[C10H14-H]+;137.0585:[C8H7O2+H]+H+;140.046:[C7H7O3]+H+;141.0528:[C7H7O3+H]+H+;141.0907:[C8H11O2+H]+H+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA DLESRUNXEOWSOI 665.5676296673465 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;101.0239_199.8;105.045_79.0;105.0686_57.2;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;123.1171_118.1;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 48 74 87370 87370_CNP0198766 0.9963703626266085
0.9840775296628448 InChI=1S/C11H16O3/c1-2-3-4-5-6-9-7-10(8-12)14-11(9)13/h5-7,10,12H,2-4,8H2,1H3 348.0;796.0;696.0;808.0;972.0;708.0;1044.0;808.0;796.0;1156.0;1156.0;1056.0;1044.0;1144.0;796.0;348.0;896.0;1056.0;1520.0;1244.0;1044.0;1056.0;1056.0;960.0;808.0;1156.0;1168.0;960.0;1256.0;1915.0;796.0;1056.0;696.0;1056.0;1056.0;1156.0;1256.0;1056.0;1156.0;612.0;1168.0;796.0;348.0;448.0;1072.0;808.0;348.0 2 39.0233:[C]([C])=[C];41.0369:[C]([C])=[C];43.0169:[C][C][O];57.032:[C]([C])[C][O];65.0382:[C]([C])=[C][C]=[C];67.0543:[C]([C])[C][C]=[C];68.0265:[C]=[C][C][C][O];71.0491:[C]=[C][C][C][O];79.0203:[C](=[C])C(=[C])[C]=O;79.0529:[C]([C])[C]=[C][C]=[C];81.0692:[C]([C])[C]=[C][C]=[C];83.0125:[C]1=[C][C]OC1=O;83.0853:[C]([C])[C][C][C]=[C];84.0169:[C]1=[C][C]OC1=O;85.0279:[C]=[C][C]([C][O])[O];85.0642:[C]([C])=[C][C][C][O];91.0547:[C]([C])[C][C]=[C][C]=[C];93.071:[C]([C])[C][C]=[C][C]=[C];94.0423:[C]([C])=[C]C(=[C])[C]=O;95.0491:[C](=[C])[C]=[C][C][C][O];95.0855:[C]([C])[C][C][C]=[C][C];97.0283:[C]1=[C][C]([C])OC1=O;97.0657:[C](=[C])[C]=[C][C][C][O];99.0416:[C](=[C][C][C][O])[C]=O;101.0239:[C]([C])([C][O])O[C]=O;105.045:[C]([C])[C]=[C]C(=[C])[C]=O;105.0686:[C]([C])[C][C][C]=[C][C][C];107.086:[C]([C])[C][C][C]=[C][C]=[C];109.0643:[C]([C])=[C][C]=[C][C][C][O];109.1015:[C]([C])[C][C][C]=[C][C]=[C];111.0438:[C](=[C])[C]=[C][C]([C][O])[O];112.0516:[C](=[C])[C]=[C][C]([C][O])[O];113.0599:[C](=[C])[C]=[C][C]([C][O])[O];119.0483:[C]([C])[C][C]=[C]C(=[C])[C]=O;121.0764:[C]([C])[C][C]=[C]C(=[C])[C]=O;123.1171:[C]([C])[C][C][C]=[C][C]=[C][C];127.0393:C1([C])=[C][C]([C][O])OC1=O;133.1003:[C]([C])[C][C][C]=[C][C]=[C][C][C];137.0585:[C]([C])[C]=[C]C1=[C][C]OC1=O;140.046:[C](=[C])C1=[C][C]([C][O])OC1=O;141.0528:[C](=[C])C1=[C][C]([C][O])OC1=O;141.0907:[C]([C])[C][C][C]=[C][C]C(=O)[O];151.112:[C]([C])[C][C][C]=[C][C]=[C][C][C][O];153.0556:[C]([C])=[C]C1=[C][C]([C][O])OC1=O;154.0735:[C]([C])=[C]C1=[C][C]([C][O])OC1=O;169.1238:[C]([C])[C][C][C]=[C][C]=[C][C]([C][O])[O];170.1277:[C]([C])[C][C][C]=[C][C]=[C][C]([C][O])[O] 196.109944372 CNP0134326 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H4]+H+;43.0169:[C2H4O-H]+;57.032:[C3H5O]+;65.0382:[C5H5]+;67.0543:[C5H8-H]+;68.0265:[C4H5O-H]+;71.0491:[C4H5O+H]+H+;79.0203:[C5H3O]+;79.0529:[C6H7]+;81.0692:[C6H7+H]+H+;83.0125:[C4HO2+H]+H+;83.0853:[C6H11]+;84.0169:[C4HO2+2H]+H+;85.0279:[C4H5O2]+;85.0642:[C5H6O+2H]+H+;91.0547:[C7H9-2H]+;93.071:[C7H9]+;94.0423:[C6H5O]+H+;95.0491:[C6H7O]+;95.0855:[C7H11]+;97.0283:[C5H3O2+H]+H+;97.0657:[C6H7O+H]+H+;99.0416:[C5H5O2+H]+H+;101.0239:[C4H5O3]+;105.045:[C7H7O-2H]+;105.0686:[C8H11-2H]+;107.086:[C8H12-H]+;109.0643:[C7H9O]+;109.1015:[C8H12]+H+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H7O2+H]+H+;119.0483:[C8H9O-2H]+;121.0764:[C8H9O]+;123.1171:[C9H13+H]+H+;127.0393:[C6H6O3]+H+;133.1003:[C10H14-H]+;137.0585:[C8H7O2+H]+H+;140.046:[C7H7O3]+H+;141.0528:[C7H7O3+H]+H+;141.0907:[C8H11O2+H]+H+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA FZRRPTRTJRUVKH 660.4758900217948 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;101.0239_199.8;105.045_79.0;105.0686_57.2;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;123.1171_118.1;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;169.1238_172.6;170.1277_46.3 47 74 87370 87370_CNP0134326 0.9932844182255958
0.9707257578342025 InChI=1S/C11H16O3/c1-4-5-6-9-8(2)14-11(12)7-10(9)13-3/h7H,4-6H2,1-3H3 348.0;1056.0;796.0;960.0;896.0;696.0;708.0;1256.0;808.0;1056.0;1156.0;1156.0;1256.0;1056.0;808.0;1156.0;708.0;708.0;1156.0;1520.0;1320.0;1156.0;1056.0;808.0;1044.0;1056.0;1144.0;1156.0;708.0;1532.0;1332.0;1056.0;1432.0;1044.0;1044.0;1144.0;1532.0;1256.0;1268.0;896.0;808.0;348.0;448.0;696.0;808.0;348.0 2 39.0233:[c]([C])[c];41.0369:[C]([C])[C];43.0169:O([C])[c];57.032:[c]([c])O[C];65.0382:[C]([C])[c][c][C];67.0543:[C]([C])[c][c][C];68.0265:c([C])([c][C])o;71.0491:c([C])([c][C])o;79.0529:[C]([C])[C][c][c][C];81.0692:[C]([C])[C][c][c][C];83.0125:[c]([c]c=O)O[C];83.0853:[C]([C])[C][c][c][C];84.0169:[c]([c]c=O)O[C];85.0279:[c]([c]c=O)O[C];85.0642:[C]([C])[c]c([C])o;91.0547:[C]([C])[C][C][c][c][c];93.071:[C]([C])[C][C][c][c][c];94.0423:[c]([C])[c]c([c])O[C];95.0491:[c]([C])[c]c([c])O[C];95.0855:[C]([C])[C][C][c][c][C];97.0283:c([C])([c][C])oc=O;97.0657:[C]([C])[C][c]c([C])o;99.0416:c([C])([c][C])oc=O;99.0807:[C]([C])[C][c]c([C])o;101.0239:[c]([c]c(=O)o)O[C];105.0686:[C]([C])[C][C]c([c][C])[c];107.086:[C]([C])[C][C]c([c][C])[c];109.0643:[c]([C])c([C])c([c])O[C];109.1015:[C]([C])[C][C]c([c][C])[c];111.0438:[C]([C])[c]c([C])oc=O;112.0516:[C]([C])[c]c([C])oc=O;113.0599:[C]([C])[c]c([C])oc=O;119.0483:[C]([C])[C][C][c][c][c]c=O;121.0764:[C]([C])c([c][C])c([c])O[C];123.1171:[C]([C])[C][C]c([c][C])[c][c];127.0393:[c]1[c]oc([c]c1O[C])=O;137.0585:[C]([C])c1c([C])oc([c][c]1)=O;140.046:c1([C])[c]c([c]c(=O)o1)O[C];141.0528:c1([C])[c]c([c]c(=O)o1)O[C];141.0907:[C]([C])[C][C][c]c([C])oc=O;151.112:[C]([C])[C][C]c([c][C])c([c])O[C];153.0556:c1([C])c([C])c([c]c(=O)o1)O[C];154.0735:c1([C])c([C])c([c]c(=O)o1)O[C];164.0433:[C]([C])[C]c1[c]oc([c]c1O[C])=O;169.1238:[C]([C])[C][C]c(c([C])o)c([c])O[C];170.1277:[C]([C])[C][C]c(c([C])o)c([c])O[C] 196.109944372 CNP0262691 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H6-H]+;43.0169:[C2H3O]+;57.032:[C3H4O]+H+;65.0382:[C5H7-2H]+;67.0543:[C5H7]+;68.0265:[C4H5O-H]+;71.0491:[C4H5O+H]+H+;79.0529:[C6H9-2H]+;81.0692:[C6H9]+;83.0125:[C4H4O2-H]+;83.0853:[C6H9+H]+H+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H7O+H]+H+;91.0547:[C7H9-2H]+;93.071:[C7H9]+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;95.0855:[C7H12-H]+;97.0283:[C5H5O2]+;97.0657:[C6H9O]+;99.0416:[C5H5O2+H]+H+;99.0807:[C6H9O+H]+H+;101.0239:[C4H4O3]+H+;105.0686:[C8H11-2H]+;107.086:[C8H11]+;109.0643:[C7H9O]+;109.1015:[C8H11+H]+H+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H7O2+H]+H+;119.0483:[C8H9O-2H]+;121.0764:[C8H11O-2H]+;123.1171:[C9H12+2H]+H+;127.0393:[C6H4O3+2H]+H+;137.0585:[C8H7O2+H]+H+;140.046:[C7H7O3]+H+;141.0528:[C7H7O3+H]+H+;141.0907:[C8H12O2]+H+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA IBFIZVORYAZWLY 651.5146820721408 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;105.0686_57.2;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;123.1171_118.1;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 46 74 87370 87370_CNP0262691 0.9872136449681851
0.9618140981154496 InChI=1S/C11H16O3/c1-3-4-5-6-9-7-10(13-2)8-11(12)14-9/h7-8H,3-6H2,1-2H3 348.0;1056.0;796.0;960.0;908.0;696.0;708.0;1256.0;808.0;1056.0;1060.0;1060.0;1256.0;1256.0;1056.0;808.0;972.0;708.0;708.0;1156.0;1156.0;1056.0;808.0;972.0;1056.0;1072.0;972.0;708.0;1532.0;1332.0;1056.0;1432.0;1044.0;1044.0;1144.0;1256.0;1268.0;448.0;808.0;348.0;448.0;696.0;808.0;348.0 2 39.0233:[c]([C])[c];41.0369:[C]([C])[C];43.0169:O([C])[c];57.032:[c]([c])O[C];65.0382:[C]([C])[C][c][c];67.0543:[C]([C])[C][c][c];68.0265:c([c])([c])O[C];71.0491:c([c])([c])O[C];79.0203:[c][c]c([c])O[C];79.0529:[C]([C])[C][C][c][c];81.0692:[C]([C])[C][C][c][c];83.0125:[c]([c]c=O)O[C];83.0853:[C]([C])[C][C][C][c];84.0169:[c]([c]c=O)O[C];85.0279:[c]([c]c=O)O[C];85.0642:[C]([C])[C]c([c])o;94.0423:[c]([C])[c]c([c])O[C];95.0491:[c]([C])[c]c([c])O[C];95.0855:[C]([C])[C][C][C][c][c];97.0283:c([c])([c]c=O)O[C];97.0657:[C]([C])[C][C]c([c])o;99.0416:c([c])([c]c=O)O[C];99.0807:[C]([C])[C][C][C][c]o;101.0239:[c]([c]c(=O)o)O[C];105.0686:[C]([C])[C][C][C][c][c][c];107.086:[C]([C])[C][C][C][c][c][c];109.0643:[C]([C])[c][c]c([c])O[C];109.1015:[C]([C])[C][C][C][c][c][c];111.0438:[C]([C])[C]c([c])oc=O;112.0516:[C]([C])[C]c([c])oc=O;113.0599:[C]([C])[C]c([c])oc=O;121.0764:[C]([C])[C][c][c]c([c])O[C];123.1171:[C]([C])[C][C][C][c][c][c][c];127.0393:[c]1[c]c([c]c(=O)o1)O[C];137.0585:[C]([C])[C]c1[c][c][c]c(=O)o1;140.046:c1([C])[c]c([c]c(=O)o1)O[C];141.0528:c1([C])[c]c([c]c(=O)o1)O[C];141.0907:[C]([C])[C][C][C]c([c])oc=O;151.112:[C]([C])[C][C][C][c][c]c([c])O[C];153.0556:[C]([C])c1[c]c([c]c(=O)o1)O[C];154.0735:[C]([C])c1[c]c([c]c(=O)o1)O[C];164.0433:[C]([C])[C][C]c1[c]c([c]c(=O)o1)[O];169.1238:[C]([C])[C][C][C]c([c]c([c])O[C])o;170.1277:[C]([C])[C][C][C]c([c]c([c])O[C])o 196.109944372 CNP0113349 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H6-H]+;43.0169:[C2H3O]+;57.032:[C3H4O]+H+;65.0382:[C5H7-2H]+;67.0543:[C5H7]+;68.0265:[C4H5O-H]+;71.0491:[C4H5O+H]+H+;79.0203:[C5H5O-2H]+;79.0529:[C6H9-2H]+;81.0692:[C6H9]+;83.0125:[C4H4O2-H]+;83.0853:[C6H11]+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H7O+H]+H+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;95.0855:[C7H12-H]+;97.0283:[C5H5O2]+;97.0657:[C6H9O]+;99.0416:[C5H5O2+H]+H+;99.0807:[C6H11O]+;101.0239:[C4H4O3]+H+;105.0686:[C8H11-2H]+;107.086:[C8H11]+;109.0643:[C7H9O]+;109.1015:[C8H11+H]+H+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H7O2+H]+H+;121.0764:[C8H11O-2H]+;123.1171:[C9H12+2H]+H+;127.0393:[C6H5O3+H]+H+;137.0585:[C8H7O2+H]+H+;140.046:[C7H7O3]+H+;141.0528:[C7H7O3+H]+H+;141.0907:[C8H12O2]+H+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA JQGCRHXJDXQXGH 645.5335106634906 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;105.0686_57.2;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;123.1171_118.1;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 44 74 87370 87370_CNP0113349 0.9831228879593961
0.9570282168678508 InChI=1S/C11H16O3/c1-3-4-5-6-9-7-14-11(13)10(9)8(2)12/h3-6,8-10,12H,7H2,1-2H3 448.0;960.0;348.0;1044.0;896.0;796.0;708.0;1044.0;348.0;808.0;1068.0;1044.0;796.0;696.0;796.0;696.0;696.0;1056.0;1244.0;808.0;1156.0;1056.0;708.0;960.0;1044.0;1056.0;1144.0;808.0;1256.0;1056.0;808.0;1156.0;696.0;708.0;808.0;1256.0;1056.0;1256.0;960.0;1168.0;696.0;696.0;696.0;1168.0;808.0;960.0 2 39.0233:[C](=[C])[C];41.0369:[C]([C])=[C];43.0169:[C][C][O];57.032:[C]([C])([C])[O];65.0382:[C](=[C])[C]=[C][C];67.0543:[C]([C])=[C][C]=[C];68.0265:[C]([C])[C][C]=O;71.0491:[C]([C])([C][C])[O];79.0529:[C]([C])=[C][C]=[C][C];81.0692:[C]([C])=[C][C]=[C][C];83.0125:[C]1[C]OC([C]1)=O;84.0169:[C]1[C]OC([C]1)=O;85.0279:[C]1[C]OC([C]1)=O;85.0642:[C]([C])([C][C][C])[O];91.0547:[C]([C])=[C][C]=[C][C][C];93.071:[C]([C])=[C][C]=[C][C][C];94.0423:[C](=[C])[C]=[C][C][C][O];95.0491:[C](=[C])[C]=[C][C][C][O];95.0855:[C]([C])=[C][C]=[C][C][C];97.0283:[C]1([C])[C]OC([C]1)=O;97.0657:[C](=[C])[C][C][C]([C])[O];99.0416:[C]([C])([C]([C])[C]=O)[O];99.0807:[C](=[C])[C][C][C]([C])[O];101.0239:[C]([C])([C]C(=O)[O])[O];105.0686:[C]([C])=[C][C]=[C][C]([C])[C];107.086:[C]([C])=[C][C]=[C][C]([C])[C];109.0643:[C]([C])=[C][C]=[C][C][C][O];109.1015:[C]([C])=[C][C]=[C][C]([C])[C];111.0438:[C](=[C])[C]1[C]OC([C]1)=O;112.0516:[C]([C])[C]1[C][C]OC1=O;113.0599:[C]([C])[C]1[C][C]OC1=O;119.0483:[C]([C])=[C][C]=[C][C][C][C]=O;121.0764:[C]([C])=[C][C]=[C][C][C][C]=O;123.1171:[C]([C])=[C][C]=[C][C][C][C][C];127.0393:[C]1([C])[C]OC([C]1[C][O])=O;133.1003:[C]([C])=[C][C]=[C][C]([C])[C][C][C];137.0585:[C](=[C])[C]=[C][C]1[C]OC([C]1)=O;140.046:[C](=[C])[C]1[C]OC([C]1[C][O])=O;141.0528:[C](=[C])[C]1[C]OC([C]1[C][O])=O;141.0907:[C](=[C])[C]([C])[C]([C]([C])[O])[C]=O;151.112:[C]([C])=[C][C]=[C][C]([C])[C][C]([C])[O];153.0556:[C]([C])=[C][C]1[C]OC([C]1[C][O])=O;154.0735:[C](=[C])[C]1[C]OC([C]1[C]([C])[O])=O;164.0433:[C](=[C])[C]=[C][C]1[C]OC([C]1[C][O])=O;169.1238:[C]([C])=[C][C]=[C][C]([C][O])[C][C]([C])[O];170.1277:[C]([C])=[C][C]=[C][C]([C][O])[C][C]([C])[O] 196.109944372 CNP0304271 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H5]+;43.0169:[C2H3O]+;57.032:[C3H6O-H]+;65.0382:[C5H5]+;67.0543:[C5H7]+;68.0265:[C4H3O]+H+;71.0491:[C4H7O]+;79.0529:[C6H8-H]+;81.0692:[C6H8]+H+;83.0125:[C4H4O2-H]+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H9O]+;91.0547:[C7H9-2H]+;93.071:[C7H10-H]+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;95.0855:[C7H10]+H+;97.0283:[C5H5O2]+;97.0657:[C6H9O]+;99.0416:[C5H7O2]+;99.0807:[C6H9O+H]+H+;101.0239:[C4H6O3-H]+;105.0686:[C8H11-2H]+;107.086:[C8H11]+;109.0643:[C7H10O-H]+;109.1015:[C8H11+H]+H+;111.0438:[C6H6O2]+H+;112.0516:[C6H7O2]+H+;113.0599:[C6H7O2+H]+H+;119.0483:[C8H9O-2H]+;121.0764:[C8H9O]+;123.1171:[C9H12+2H]+H+;127.0393:[C6H7O3]+;133.1003:[C10H14-H]+;137.0585:[C8H8O2]+H+;140.046:[C7H8O3]+;141.0528:[C7H8O3]+H+;141.0907:[C8H11O2+H]+H+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H11O3-H]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA FIOWMCUECVKUHQ 642.3214068594035 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0529_49.0;81.0692_245.2;83.0125_999.0;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;105.0686_57.2;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;123.1171_118.1;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 46 74 87370 87370_CNP0304271 0.9791776425645606
0.9479183031344274 InChI=1S/C11H16O3/c1-7(2)4-5-9-6-10(12)8(3)11(13)14-9/h6-7,12H,4-5H2,1-3H3 348.0;1056.0;796.0;1144.0;896.0;696.0;708.0;808.0;1420.0;1060.0;1060.0;1256.0;1256.0;1056.0;808.0;972.0;708.0;708.0;1320.0;1156.0;1056.0;808.0;972.0;1056.0;1072.0;972.0;708.0;1532.0;1332.0;1056.0;1432.0;1056.0;1056.0;1156.0;1532.0;448.0;1168.0;808.0;348.0;448.0;696.0;808.0;348.0 2 39.0233:[c]([C])[c];41.0369:[C]([C])[C];43.0169:[c]([c])[O];57.032:[c]([C])[c][O];67.0543:[C]([C][C][C])[c];68.0265:[c]([C])c([c])[O];71.0491:[c]([C])c([c])[O];79.0203:[c]([C])c([c][c])[O];79.0529:[C]([C][C][C])[c][c];81.0692:[C]([C][C][C])[c][c];83.0125:c([C])([c][O])c=O;83.0853:[C]([C][C]([C])[C])[c];84.0169:c([C])([c][O])c=O;85.0279:c([C])([c][O])c=O;85.0642:[C]([C][C][C])[c]o;94.0423:[c]([C])c([c][c][C])[O];95.0491:[c]([C])c([c][c][C])[O];95.0855:[C]([C][C]([C])[C])[c][c];97.0283:c([C])(c([c])[O])c=O;97.0657:[C]([C][C][C])c([c])o;99.0416:c([C])(c([c])[O])c=O;99.0807:[C]([C][C]([C])[C])[c]o;101.0239:c([C])([c][O])c(=O)o;105.0686:[C]([C][C]([C])[C])[c][c][c];107.086:[C]([C][C]([C])[C])[c][c][c];109.0643:[C]([C])[c][c]c([c][C])[O];109.1015:[C]([C][C]([C])[C])[c][c][c];111.0438:[c]([C])c([c]c([C])o)[O];112.0516:[c]([C])c([c]c([C])o)[O];113.0599:[c]([C])c([c]c([C])o)[O];121.0764:[C]([C][C]([C])[C])c([c][c])o;127.0393:c1([C])c([c][c]oc1=O)[O];133.1003:[C]([C][C]([C])[C])[c][c][c][c][C];137.0585:[C]([C])c1[c][c]c([C])c(=O)o1;140.046:c1([C])c([c]c([C])oc1=O)[O];141.0528:c1([C])c([c]c([C])oc1=O)[O];141.0907:[C]([C][C]([C])[C])c([c])oc=O;151.112:[C]([C][C]([C])[C])[c][c]c([c][C])[O];153.0556:[C]([C])c1[c]c(c([C])c(=O)o1)[O];154.0735:[C]([C])c1[c]c(c([C])c(=O)o1)[O];164.0433:[C]([C][C])c1[c]c(c([C])c(=O)o1)[O];169.1238:[C]([C][C]([C])[C])c([c]c([c][C])[O])o;170.1277:[C]([C][C]([C])[C])c([c]c([c][C])[O])o 196.109944372 CNP0429772 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H6-H]+;43.0169:[C2HO+H]+H+;57.032:[C3H4O]+H+;67.0543:[C5H8-H]+;68.0265:[C4H5O-H]+;71.0491:[C4H5O+H]+H+;79.0203:[C5H5O-2H]+;79.0529:[C6H9-2H]+;81.0692:[C6H9]+;83.0125:[C4H4O2-H]+;83.0853:[C6H11]+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H8O]+H+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;95.0855:[C7H12-H]+;97.0283:[C5H5O2]+;97.0657:[C6H9O]+;99.0416:[C5H5O2+H]+H+;99.0807:[C6H11O]+;101.0239:[C4H4O3]+H+;105.0686:[C8H11-2H]+;107.086:[C8H11]+;109.0643:[C7H9O]+;109.1015:[C8H11+H]+H+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H7O2+H]+H+;121.0764:[C8H11O-2H]+;127.0393:[C6H5O3+H]+H+;133.1003:[C10H14-H]+;137.0585:[C8H7O2+H]+H+;140.046:[C7H7O3]+H+;141.0528:[C7H7O3+H]+H+;141.0907:[C8H12O2]+H+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA HZYHYBFBTTXYOG 636.2071747996938 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;105.0686_57.2;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 43 74 87370 87370_CNP0429772 0.976320922787455
0.9453266605877702 InChI=1S/C11H16O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-4,8,12H,5-7H2,1-2H3 448.0;908.0;348.0;796.0;896.0;796.0;708.0;1044.0;808.0;1144.0;1420.0;1308.0;1915.0;1044.0;1144.0;696.0;1432.0;796.0;896.0;960.0;1244.0;1044.0;1056.0;1056.0;1144.0;696.0;1044.0;896.0;972.0;1256.0;1256.0;1056.0;1056.0;1156.0;696.0;796.0;896.0;1256.0;1056.0;1256.0;1408.0;1168.0;348.0;696.0;696.0;1168.0;808.0;960.0 2 39.0233:[C]([C])[C];41.0369:[C]([C])=[C];43.0169:[C]([C])[O];57.032:[C][C][C][O];65.0382:[C]([C])=[C][C]=[C];67.0543:[C]([C])=[C][C]=[C];68.0265:[C](=[C])[C][C]=O;71.0491:[C]([C][C][O])[C];79.0203:[C]([C])=[C][C][C][O];79.0529:[C]([C])=[C][C]=[C][C];81.0692:[C]([C])=[C][C]=[C][C];83.0125:[C]=1[C]OC([C]1)=O;83.0853:[C]([C][C][C])[C][C];84.0169:[C]=1[C]OC([C]1)=O;85.0279:[C]=1[C]OC([C]1)=O;85.0642:[C]([C][C]([C])[O])[C];91.0547:[C]([C])=[C][C]=[C][C][C];93.071:[C]([C])=[C][C]=[C][C][C];94.0423:[C]([C])=[C]C(=[C])[C]=O;95.0491:[C]([C])=[C][C]=[C][C][O];95.0855:[C]([C])=[C][C]=[C][C][C];97.0283:C=1([C])[C]OC([C]1)=O;97.0657:[C]([C][C]([C])[O])[C]=[C];99.0416:C=1([C])[C]OC([C]1)=O;99.0807:[C]([C][C]([C])[O])[C][C];105.045:[C]([C])=[C]C(=[C][C])[C]=O;105.0686:[C]([C])=[C][C]=C([C][C])[C];107.086:[C]([C])=[C][C]=C([C][C])[C];109.0643:[C]([C])=[C][C]=C([C])[C][O];109.1015:[C]([C])=[C][C]=C([C][C])[C];111.0438:[C]([C])C=1[C]OC([C]1)=O;112.0516:[C]([C])C=1[C]OC([C]1)=O;113.0599:[C]([C])C=1[C]OC([C]1)=O;119.0483:[C]([C])=[C]C(=[C][C][C])[C]=O;121.0764:[C]([C])=[C]C(=[C][C][C])[C]=O;123.1171:[C]([C])=[C][C]=[C][C][C][C][C];127.0393:[C]([C][C][O])[C][C]O[C]=O;133.1003:[C]([C])=[C][C]=C([C][C][C][C])[C];137.0585:[C]([C])=[C]C1=C([C])[C]OC1=O;140.046:[C]([C][C][O])C=1[C]OC([C]1)=O;141.0528:[C]([C][C][O])C=1[C]OC([C]1)=O;141.0907:[C]([C][C]([C])[O])C([C])=[C][C]=O;151.112:[C]([C])=[C][C]=C([C][C][C]([C])[O])[C];153.0556:[C]([C][C][O])C=1[C]OC(C1[C])=O;154.0735:[C]([C][C]([C])[O])C=1[C]OC([C]1)=O;164.0433:[C](=[C])C1=C([C][C][C][O])[C]OC1=O;169.1238:[C]([C])=[C][C]=C([C][C][C]([C])[O])[C][O];170.1277:[C]([C])=[C][C]=C([C][C][C]([C])[O])[C][O] 196.109944372 CNP0227070 C11H16O3 39.0233:[C3H5-2H]+;41.0369:[C3H5]+;43.0169:[C2H4O-H]+;57.032:[C3H6O-H]+;65.0382:[C5H5]+;67.0543:[C5H5+H]+H+;68.0265:[C4H2O+H]+H+;71.0491:[C4H6O]+H+;79.0203:[C5H5O-2H]+;79.0529:[C6H7]+;81.0692:[C6H7+H]+H+;83.0125:[C4H2O2]+H+;83.0853:[C6H9+H]+H+;84.0169:[C4H2O2+H]+H+;85.0279:[C4H2O2+2H]+H+;85.0642:[C5H9O]+;91.0547:[C7H9-2H]+;93.071:[C7H9]+;94.0423:[C6H5O]+H+;95.0491:[C6H7O]+;95.0855:[C7H9+H]+H+;97.0283:[C5H4O2]+H+;97.0657:[C6H9O]+;99.0416:[C5H4O2+2H]+H+;99.0807:[C6H11O]+;105.045:[C7H7O-2H]+;105.0686:[C8H11-2H]+;107.086:[C8H11]+;109.0643:[C7H9O]+;109.1015:[C8H11+H]+H+;111.0438:[C6H6O2]+H+;112.0516:[C6H6O2+H]+H+;113.0599:[C6H6O2+2H]+H+;119.0483:[C8H9O-2H]+;121.0764:[C8H9O]+;123.1171:[C9H12+2H]+H+;127.0393:[C6H8O3-H]+;133.1003:[C10H14-H]+;137.0585:[C8H9O2]+;140.046:[C7H8O3]+;141.0528:[C7H8O3]+H+;141.0907:[C8H11O2+H]+H+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H11O3-H]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA UOSGSTATBMFTNH 634.4677616274327 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;105.045_79.0;105.0686_57.2;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;123.1171_118.1;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 48 74 87370 87370_CNP0227070 0.9747729935782133
0.9362932182985236 InChI=1S/C11H16O3/c1-3-4-5-6-7-9-8(2)10(12)14-11(9)13/h3-7H2,1-2H3 348.0;1044.0;796.0;1520.0;896.0;1072.0;708.0;1244.0;808.0;1044.0;1056.0;1520.0;1256.0;1244.0;1044.0;1056.0;1144.0;1056.0;1156.0;1520.0;1244.0;1156.0;1056.0;1044.0;1056.0;1156.0;1156.0;1520.0;1060.0;1244.0;1056.0;1044.0;1056.0;1056.0;1156.0;1256.0;796.0;448.0;1068.0;348.0;448.0;972.0;808.0;348.0 2 39.0233:[C]([C])=[C];41.0369:[C]([C])[C];43.0169:[C]([C])=O;57.032:[C]([C])[C]=O;65.0382:[C]([C])[C]=[C][C];67.0543:[C]([C])[C]=[C][C];68.0265:[C]([C])=[C][C]=O;71.0491:[C]([C])[C][C]=O;79.0203:[C]([C])=C([C])[C]=O;79.0529:[C]([C])[C][C]=[C][C];81.0692:[C]([C])[C][C]=[C][C];83.0125:[C]([C])=[C]C(=O)[O];83.0853:[C]([C])[C][C]=[C][C];84.0169:[C]([C])=[C]C(=O)[O];85.0279:[C]([C])=[C]C(=O)[O];85.0642:[C]([C])[C][C][C]=O;93.071:[C]([C])[C][C][C]=[C][C];94.0423:[C]([C])C(=[C][C])[C]=O;95.0491:[C]([C])C(=[C][C])[C]=O;95.0855:[C]([C])[C][C][C]=[C][C];97.0283:[C]([C])=C([C])C(=O)[O];97.0657:[C]([C])C(=[C][C])[C]=O;99.0416:[C]([C])=C([C])C(=O)[O];99.0807:[C]([C])[C][C][C][C]=O;101.0239:[C]([C])C(=O)O[C]=O;107.086:[C]([C])[C][C][C][C]=[C][C];109.0643:[C]([C])[C]C(=[C][C])[C]=O;109.1015:[C]([C])[C][C][C][C]=[C][C];111.0438:[C]([C])C(=[C][C])C(=O)[O];112.0516:[C]([C])C(=[C][C])C(=O)[O];113.0599:[C]([C])C(=[C][C])C(=O)[O];121.0764:[C]([C])[C][C]C(=[C][C])[C]=O;123.1171:[C]([C])[C][C][C][C][C]=[C][C];127.0393:C1([C])=C([C])C(=O)OC1=O;137.0585:[C]([C])[C]C(=C([C])[C]=O)[C]=O;140.046:[C]([C])C1=C([C])C(=O)OC1=O;141.0528:[C]([C])C1=C([C])C(=O)OC1=O;141.0907:[C]([C])[C][C][C][C][C]C(=O)[O];151.112:[C]([C])[C][C][C][C]C(=[C][C])[C]=O;153.0556:[C]([C])[C]C1=C([C])C(=O)OC1=O;154.0735:[C]([C])[C]C1=C([C])C(=O)OC1=O;164.0433:[C]([C])[C][C][C]C1=[C]C(=O)OC1=O;169.1238:[C]([C])[C][C][C][C]C(=[C][C])C(=O)[O];170.1277:[C]([C])[C][C][C][C]C(=[C][C])C(=O)[O] 196.109944372 CNP0145424 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H6-H]+;43.0169:[C2O+2H]+H+;57.032:[C3H3O+H]+H+;65.0382:[C5H7-2H]+;67.0543:[C5H7]+;68.0265:[C4H3O]+H+;71.0491:[C4H4O+2H]+H+;79.0203:[C5H5O-2H]+;79.0529:[C6H9-2H]+;81.0692:[C6H9]+;83.0125:[C4H3O2]+;83.0853:[C6H9+H]+H+;84.0169:[C4H3O2]+H+;85.0279:[C4H3O2+H]+H+;85.0642:[C5H6O+2H]+H+;93.071:[C7H11-2H]+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;95.0855:[C7H11]+;97.0283:[C5H5O2]+;97.0657:[C6H7O+H]+H+;99.0416:[C5H5O2+H]+H+;99.0807:[C6H8O+2H]+H+;101.0239:[C4H3O3+H]+H+;107.086:[C8H13-2H]+;109.0643:[C7H9O]+;109.1015:[C8H13]+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H7O2+H]+H+;121.0764:[C8H11O-2H]+;123.1171:[C9H16-H]+;127.0393:[C6H5O3+H]+H+;137.0585:[C8H9O2]+;140.046:[C7H7O3]+H+;141.0528:[C7H7O3+H]+H+;141.0907:[C8H13O2]+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA SAYHBWSPMUSNEJ 628.4048543298798 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;123.1171_118.1;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 44 74 87370 87370_CNP0145424 0.9706574033951194
0.930021518574042 InChI=1S/C11H16O3/c1-4-8-6-10(12)9(5-7(2)3)11(13)14-8/h6-7,12H,4-5H2,1-3H3 348.0;1056.0;796.0;1144.0;896.0;972.0;708.0;1332.0;808.0;1432.0;1308.0;708.0;1532.0;1156.0;1056.0;1044.0;1256.0;1044.0;960.0;1072.0;1520.0;1320.0;1156.0;1056.0;1420.0;796.0;796.0;696.0;696.0;1156.0;1056.0;1056.0;1056.0;972.0;1532.0;1256.0;896.0;1168.0;808.0;348.0;448.0;1072.0;808.0;348.0 2 39.0233:[c]([C])[c];41.0369:[C]([C])[C];43.0169:[c]([c])[O];57.032:[C]([C])[c]o;65.0382:[C]([C])[c][c][c];67.0543:[C]([C])[c][c][c];68.0265:[c]([C])c([c])[O];71.0491:[C]([C])c([c])o;79.0203:[C]([C])c([c][c])o;79.0529:[C]([C])([C])[C][c][c];81.0692:[C]([C])([C])[C][c][c];83.0125:c([C])([c])oc=O;83.0853:[C]([C])([C])[C][c][c];84.0169:c([C])([c])oc=O;85.0279:[C]([C])[c]oc=O;85.0642:[C]([C])[c][c][c][O];91.0547:[C]([C])([C])[C][c][c][c];93.071:[C]([C])([C])[C][c][c][c];94.0423:[C]([C])[c][c]c([c])[O];95.0491:[C]([C])[c][c]c([c])[O];95.0855:[C]([C])([C])[C][c][c][c];97.0283:[C]([C])c([c])oc=O;97.0657:[C]([C])([C])[C][c][c][O];99.0416:[C]([C])c([c])oc=O;99.0807:[C]([C])([C])[C][c][c][O];101.0239:c([C])([c][O])c(=O)o;109.0643:[C]([C])[c][c]c([c][C])[O];111.0438:[C]([C])[C]c([c][O])c=O;112.0516:[C]([C])[C]c([c][O])c=O;113.0599:[C]([C])([C])[C][c]c(=O)o;119.0483:[C]([C])([C])[C]c([c][c])c=O;121.0764:[C]([C])([C])[C][c]c([c][c])[O];127.0393:c1([C])[c]c([c]c(=O)o1)[O];133.1003:[C]([C])[c][c][c][c][C][C]([C])[C];137.0585:[C]([C])c1[c][c]c([C])c(=O)o1;140.046:[C]([C])c1[c]c([c]c(=O)o1)[O];141.0528:[C]([C])c1[c]c([c]c(=O)o1)[O];141.0907:[C]([C])([C])[C]c(c([c])[O])c=O;151.112:[C]([C])[c][c]c([c][C][C]([C])[C])[O];153.0556:[C]([C])c1[c]c(c([C])c(=O)o1)[O];154.0735:[C]([C])c1[c]c(c([C])c(=O)o1)[O];164.0433:[C]([C])[C]c1c([c]c([C])oc1=O)[O];169.1238:[C]([C])c([c]c([c][C][C]([C])[C])[O])o;170.1277:[C]([C])c([c]c([c][C][C]([C])[C])[O])o 196.109944372 CNP0431137 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H6-H]+;43.0169:[C2HO+H]+H+;57.032:[C3H5O]+;65.0382:[C5H5]+;67.0543:[C5H5+H]+H+;68.0265:[C4H4O]+;71.0491:[C4H6O]+H+;79.0203:[C5H5O-2H]+;79.0529:[C6H8-H]+;81.0692:[C6H8]+H+;83.0125:[C4H3O2]+;83.0853:[C6H8+2H]+H+;84.0169:[C4H3O2]+H+;85.0279:[C4H5O2]+;85.0642:[C5H7O+H]+H+;91.0547:[C7H9-2H]+;93.071:[C7H9]+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;95.0855:[C7H9+H]+H+;97.0283:[C5H6O2-H]+;97.0657:[C6H10O-H]+;99.0416:[C5H6O2]+H+;99.0807:[C6H10O]+H+;101.0239:[C4H3O3+H]+H+;109.0643:[C7H9O]+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H9O2]+;119.0483:[C8H9O-2H]+;121.0764:[C8H11O-2H]+;127.0393:[C6H4O3+2H]+H+;133.1003:[C10H14-H]+;137.0585:[C8H7O2+H]+H+;140.046:[C7H7O3]+H+;141.0528:[C7H7O3+H]+H+;141.0907:[C8H11O2+H]+H+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA LLSJXJAHLPCJOQ 624.1955249502164 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 44 74 87370 87370_CNP0431137 0.9674362396864188
0.921616472582282 InChI=1S/C11H16O3/c1-3-4-5-6-7-9-8(2)10(12)14-11(9)13/h9H,2-7H2,1H3 348.0;1044.0;796.0;1156.0;1156.0;708.0;1244.0;808.0;1044.0;1056.0;1156.0;1256.0;1244.0;1044.0;1056.0;1044.0;1056.0;1056.0;1156.0;1244.0;1156.0;1056.0;1044.0;1056.0;1056.0;1056.0;1156.0;1144.0;1244.0;1056.0;1044.0;1056.0;1056.0;1056.0;1256.0;796.0;448.0;1068.0;348.0;448.0;808.0;808.0;348.0 2 39.0233:[C](=[C])[C];41.0369:[C]([C])[C];43.0169:[C]([C])=O;57.032:[C]([C])[C]=O;65.0382:[C]([C])[C][C]=[C];67.0543:[C]([C])[C][C]=[C];68.0265:[C](=[C])[C][C]=O;71.0491:[C]([C])[C][C]=O;79.0203:[C](=[C])[C]([C])[C]=O;79.0529:[C]([C])[C][C][C]=[C];81.0692:[C]([C])[C][C][C]=[C];83.0125:[C](=[C])[C]C(=O)[O];83.0853:[C]([C])[C][C][C][C];84.0169:[C](=[C])[C]C(=O)[O];85.0279:[C]([C])[C]C(=O)[O];85.0642:[C]([C])[C][C][C]=O;93.071:[C]([C])[C][C][C][C]=[C];94.0423:[C]([C])[C]([C]=[C])[C]=O;95.0491:[C]([C])[C]([C]=[C])[C]=O;95.0855:[C]([C])[C][C][C][C]=[C];97.0283:[C](=[C])[C]([C])C(=O)[O];97.0657:[C]([C])[C][C][C][C]=O;99.0416:[C]([C])[C][C]C(=O)[O];99.0807:[C]([C])[C][C][C][C]=O;101.0239:[C]([C])C(=O)O[C]=O;107.086:[C]([C])[C][C][C][C][C]=[C];109.0643:[C]([C])[C][C]([C]=[C])[C]=O;109.1015:[C]([C])[C][C][C][C][C]=[C];111.0438:[C]([C])[C]([C]=[C])C(=O)[O];112.0516:[C]([C])[C]([C]=[C])C(=O)[O];113.0599:[C]([C])[C][C][C]C(=O)[O];121.0764:[C]([C])[C][C][C]([C]=[C])[C]=O;123.1171:[C]([C])[C][C][C][C][C][C]=[C];127.0393:C1(=[C])[C]([C])C(=O)OC1=O;137.0585:[C]([C])[C][C](C(=[C])[C]=O)[C]=O;140.046:[C]([C])[C]1C(=[C])C(=O)OC1=O;141.0528:[C]([C])[C]1C(=[C])C(=O)OC1=O;141.0907:[C]([C])[C][C][C][C][C]C(=O)[O];151.112:[C]([C])[C][C][C][C][C]([C]=[C])[C]=O;153.0556:[C]([C])[C][C]1C(=[C])C(=O)OC1=O;154.0735:[C]([C])[C][C]1C(=[C])C(=O)OC1=O;169.1238:[C]([C])[C][C][C][C][C]([C]=[C])C(=O)[O];170.1277:[C]([C])[C][C][C][C][C]([C]=[C])C(=O)[O] 196.109944372 CNP0433724 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H6-H]+;43.0169:[C2HO+H]+H+;57.032:[C3H3O+H]+H+;65.0382:[C5H7-2H]+;67.0543:[C5H7]+;68.0265:[C4H3O]+H+;71.0491:[C4H5O+H]+H+;79.0203:[C5H5O-2H]+;79.0529:[C6H9-2H]+;81.0692:[C6H9]+;83.0125:[C4H3O2]+;83.0853:[C6H11]+;84.0169:[C4H3O2]+H+;85.0279:[C4H5O2]+;85.0642:[C5H7O+H]+H+;93.071:[C7H11-2H]+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;95.0855:[C7H11]+;97.0283:[C5H5O2]+;97.0657:[C6H9O]+;99.0416:[C5H7O2]+;99.0807:[C6H9O+H]+H+;101.0239:[C4H3O3+H]+H+;107.086:[C8H13-2H]+;109.0643:[C7H9O]+;109.1015:[C8H13]+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H9O2]+;121.0764:[C8H11O-2H]+;123.1171:[C9H16-H]+;127.0393:[C6H5O3+H]+H+;137.0585:[C8H9O2]+;140.046:[C7H7O3]+H+;141.0528:[C7H7O3+H]+H+;141.0907:[C8H14O2-H]+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA RQHWISSQTBJTCQ 618.5543736539523 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;123.1171_118.1;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;169.1238_172.6;170.1277_46.3 43 74 87370 87370_CNP0433724 0.961912975716274
0.9209870742549112 InChI=1S/C11H16O3/c1-4-9-10(12)6-8(5-7(2)3)14-11(9)13/h6-7,12H,4-5H2,1-3H3 348.0;1056.0;796.0;1144.0;896.0;1144.0;708.0;1256.0;808.0;1056.0;1072.0;696.0;1168.0;808.0;1044.0;708.0;1044.0;972.0;972.0;1532.0;1332.0;1156.0;1056.0;1432.0;808.0;808.0;708.0;708.0;1156.0;1056.0;972.0;972.0;960.0;1256.0;896.0;1168.0;808.0;348.0;448.0;1156.0;808.0;348.0 2 39.0233:[c]([C])[c];41.0369:[C]([C])[C];43.0169:[c]([c])[O];57.032:[c]([C])[c][O];65.0382:[C]([C])[C][c][c];67.0543:[C]([C])[C][c][c];68.0265:[C]([C])[c]c=O;71.0491:[C]([C])[c][c][O];79.0203:[C]([C])c([c])c=O;81.0692:[C]([C])([C])[C][c][c];83.0125:c([C])([c])oc=O;83.0853:[C]([C])([C])[C][c][c];84.0169:c([C])([c])oc=O;85.0279:[C]([C])[c]c(=O)o;85.0642:[C]([C])([C])[C][c]o;91.0547:[C]([C])([C])[C][c][c][c];93.071:[C]([C])([C])[C][c][c][c];94.0423:[C]([C])[c]c([c][c])[O];95.0491:[C]([C])[c]c([c][c])[O];95.0855:[C]([C])([C])[C][c][c][c];97.0283:[C]([C])c([c][O])c=O;97.0657:[C]([C])([C])[C]c([c])o;99.0416:[C]([C])c([c][O])c=O;99.0807:[C]([C])([C])[C]c([c])o;101.0239:c([C])([c][O])c(=O)o;109.0643:[C]([C])[c]c([c][c][C])[O];111.0438:[C]([C])c(c([c])[O])c=O;112.0516:[C]([C])c(c([c])[O])c=O;113.0599:[C]([C])([C])[C][c]oc=O;121.0764:[C]([C])([C])[C][c][c]c([c])[O];127.0393:[c]1[c]c(c([C])c(=O)o1)[O];133.1003:[C]([C])[c][c][c][c][C][C]([C])[C];137.0585:[C]([C])c1[c][c]c([C])oc1=O;140.046:[C]([C])c1c([c][c]oc1=O)[O];141.0528:[C]([C])c1c([c][c]oc1=O)[O];141.0907:[C]([C])([C])[C]c([c]c([c])[O])o;151.112:[C]([C])[c]c([c][c][C][C]([C])[C])[O];153.0556:[C]([C])c1c([c]c([C])oc1=O)[O];154.0735:[C]([C])c1c([c]c([C])oc1=O)[O];164.0433:[C]([C])[C]c1[c]c(c([C])c(=O)o1)[O];169.1238:[C]([C])[c]c([c]c([C][C]([C])[C])o)[O];170.1277:[C]([C])[c]c([c]c([C][C]([C])[C])o)[O] 196.109944372 CNP0151672 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H6-H]+;43.0169:[C2HO+H]+H+;57.032:[C3H3O+H]+H+;65.0382:[C5H7-2H]+;67.0543:[C5H7]+;68.0265:[C4H5O-H]+;71.0491:[C4H6O]+H+;79.0203:[C5H4O-H]+;81.0692:[C6H10-H]+;83.0125:[C4H3O2]+;83.0853:[C6H10]+H+;84.0169:[C4H3O2]+H+;85.0279:[C4H5O2]+;85.0642:[C5H9O]+;91.0547:[C7H9-2H]+;93.071:[C7H9]+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;95.0855:[C7H9+H]+H+;97.0283:[C5H6O2-H]+;97.0657:[C6H10O-H]+;99.0416:[C5H6O2]+H+;99.0807:[C6H10O]+H+;101.0239:[C4H3O3+H]+H+;109.0643:[C7H9O]+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H9O2]+;121.0764:[C8H11O-2H]+;127.0393:[C6H4O3+2H]+H+;133.1003:[C10H14-H]+;137.0585:[C8H7O2+H]+H+;140.046:[C7H7O3]+H+;141.0528:[C7H7O3+H]+H+;141.0907:[C8H11O2+H]+H+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA WJGBLVUCLRVMMC 618.1319451278272 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 42 74 87370 87370_CNP0151672 0.9633447626589747
0.9166229791423136 InChI=1S/C11H16O3/c1-3-4-9-7-10(14-11(9)13)6-5-8(2)12/h6-8,12H,3-5H2,1-2H3 348.0;908.0;708.0;796.0;896.0;960.0;708.0;1168.0;796.0;808.0;1056.0;712.0;1256.0;1332.0;1320.0;1044.0;1520.0;1044.0;1056.0;708.0;1256.0;1056.0;1432.0;808.0;1156.0;896.0;708.0;808.0;1072.0;1256.0;1056.0;1056.0;1156.0;808.0;708.0;708.0;1268.0;1068.0;796.0;1168.0;348.0;796.0;896.0;1156.0;808.0;348.0 2 39.0233:[C]([C])[C];41.0369:[C]([C])[C];43.0169:[C]([C])[O];57.032:[C][C][C][O];65.0382:[C]([C][C][C])=[C];67.0543:[C]([C])[C][C]=[C];68.0265:C([C])(=[C])[C]=O;71.0491:[C][C][C]([C])[O];79.0203:[C]([C])C(=[C])[C]=O;79.0529:[C]([C][C][C])=[C][C];81.0692:[C]([C])[C][C]=[C][C];83.0125:[C]([C])=[C]O[C]=O;83.0853:[C]([C])[C][C]=[C][C];84.0169:[C]([C])=[C]O[C]=O;85.0279:[C]([C][C][O])=[C][O];85.0642:[C]([C][C]([C])[O])=[C];91.0547:[C]([C])[C][C]=[C][C]=[C];93.071:[C]([C])[C][C]=[C][C]=[C];94.0423:[C]([C][C][C])=C([C])[O];95.0491:[C]([C])[C]C(=[C])[C]=O;95.0855:[C]([C])[C][C]=[C][C]=[C];97.0283:[C]1=[C]C(=[C])OC1=O;97.0657:[C]([C])[C]C(=[C])[C]=O;99.0416:[C]([C][C]([C])[O])=[C][O];99.0807:[C]([C][C]([C])[O])=[C][C];105.0686:[C]([C])[C][C]=[C][C]=[C][C];107.086:[C]([C])[C][C]=[C][C]=[C][C];109.0643:[C]([C])[C][C]=[C]C(=[C])[O];109.1015:[C]([C])[C][C]=[C][C]=[C][C];111.0438:[C]([C])[C]C(=[C])C(=O)[O];112.0516:[C]([C])[C]C(=[C])C(=O)[O];113.0599:[C]([C])[C]C(=[C])C(=O)[O];119.0483:[C]([C])[C]C(=[C][C]=[C])[C]=O;121.0764:[C]([C])[C]C(=[C][C]=[C])[C]=O;127.0393:[C]([C][C]([C])[O])=[C]O[C]=O;133.1003:[C]([C])[C][C]=[C][C]=[C][C][C][C];137.0585:[C]([C])[C]C1=[C]C(=[C])OC1=O;140.046:[C]([C][C][O])=C1[C]=[C]C(=O)O1;141.0528:[C]([C][C][O])=C1[C]=[C]C(=O)O1;141.0907:[C]([C][C]([C])[O])=C([C]=[C][C])[O];151.112:[C]([C])[C][C]=[C][C]=[C][C][C]([C])[O];153.0556:[C]([C][C]([C])[O])=C1[C]=[C]C(=O)O1;154.0735:[C]([C][C]([C])[O])=C1[C]=[C]C(=O)O1;164.0433:[C]([C])C1=[C]C(=[C][C][C][O])OC1=O;169.1238:[C]([C])[C][C]=[C]C(=[C][C][C]([C])[O])[O];170.1277:[C]([C])[C][C]=[C]C(=[C][C][C]([C])[O])[O] 196.109944372 CNP0434376 C11H16O3 39.0233:[C3H5-2H]+;41.0369:[C3H5]+;43.0169:[C2H4O-H]+;57.032:[C3H5O]+;65.0382:[C5H6-H]+;67.0543:[C5H8-H]+;68.0265:[C4H3O]+H+;71.0491:[C4H8O-H]+;79.0203:[C5H5O-2H]+;79.0529:[C6H7]+;81.0692:[C6H8]+H+;83.0125:[C4H3O2]+;83.0853:[C6H8+2H]+H+;84.0169:[C4H3O2]+H+;85.0279:[C4H5O2]+;85.0642:[C5H8O]+H+;91.0547:[C7H9-2H]+;93.071:[C7H9]+;94.0423:[C6H7O-H]+;95.0491:[C6H8O-H]+;95.0855:[C7H9+H]+H+;97.0283:[C5H2O2+2H]+H+;97.0657:[C6H8O]+H+;99.0416:[C5H8O2-H]+;99.0807:[C6H9O+H]+H+;105.0686:[C8H11-2H]+;107.086:[C8H11]+;109.0643:[C7H9O]+;109.1015:[C8H11+H]+H+;111.0438:[C6H8O2-H]+;112.0516:[C6H8O2]+;113.0599:[C6H8O2]+H+;119.0483:[C8H9O-2H]+;121.0764:[C8H9O]+;127.0393:[C6H8O3-H]+;133.1003:[C10H14-H]+;137.0585:[C8H9O2]+;140.046:[C7H6O3+H]+H+;141.0528:[C7H6O3+2H]+H+;141.0907:[C8H11O2+H]+H+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA TYBSHRBWMSUCMG 615.2029283412938 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;105.0686_57.2;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 46 74 87370 87370_CNP0434376 0.9590932152320064
0.906193578861586 InChI=1S/C11H16O3/c1-8(2)6-9(12)7-11(3)5-4-10(13)14-11/h6H,4-5,7H2,1-3H3 612.0;796.0;696.0;696.0;896.0;708.0;708.0;1291.0;808.0;1091.0;696.0;896.0;1291.0;1091.0;796.0;1191.0;696.0;696.0;448.0;1520.0;1256.0;796.0;348.0;348.0;448.0;1551.0;1056.0;1451.0;1256.0;448.0;348.0;1256.0;1451.0;696.0;1256.0;448.0;348.0;708.0;808.0;712.0 2 39.0233:[C]([C])=[C];41.0369:[C]([C])=[C];43.0169:[C]([C])=O;57.032:[C][C][C]=O;65.0382:C([C])([C])=[C][C];67.0543:C([C])([C])=[C][C];68.0265:[C]([C])=[C][C]=O;71.0491:[C]([C])=[C][C]=O;79.0529:C([C])([C])=[C][C][C];81.0692:C([C])([C])=[C][C][C];83.0125:[C]1[C]C(=O)O[C]1;83.0853:C([C])([C])=[C][C][C];84.0169:[C]1[C]C(=O)O[C]1;85.0279:[C]1[C]C(=O)O[C]1;85.0642:C([C])([C])=[C][C]=O;94.0423:C([C])([C][C]([C])[C])=O;95.0491:[C]([C])[C]([C])[C][C]=O;97.0283:[C]1[C]C(=O)O[C]1[C];97.0657:C([C])([C])=[C]C([C])=O;99.0416:[C]1[C]C(=O)O[C]1[C];99.0807:C([C])([C])=[C]C([C])=O;107.086:C([C])([C])=[C][C][C][C][C];109.0643:[C]([C])=[C]C([C][C][C])=O;109.1015:C([C])([C])=[C][C][C][C][C];111.0438:[C]([C])C([C])([C][C]=O)[O];112.0516:[C]1[C]C(=O)OC1([C])[C];113.0599:[C]1[C]C(=O)OC1([C])[C];121.0764:[C]([C])=[C]C([C][C]([C])[C])=O;123.1171:C([C])([C])=[C][C][C][C]([C])[C];127.0393:[C]1[C]C(=O)O[C]1[C][C]=O;137.0585:[C]([C])=[C]C([C]C([C])([C])[O])=O;140.046:[C]1[C]C(=O)OC1([C])[C][C]=O;141.0528:[C]1[C]C(=O)OC1([C])[C][C]=O;141.0907:C([C])([C])=[C]C([C][C]([C])[O])=O;151.112:[C]([C])[C]([C])[C]C([C]=C([C])[C])=O;153.0556:[C]1[C]C(=O)OC1([C])[C]C([C])=O;154.0735:[C]1[C]C(=O)OC1([C])[C]C([C])=O;164.0433:[C]1[C]C(=O)OC1([C])[C]C([C]=[C])=O;169.1238:[C]([C])C([C])([C]C([C]=C([C])[C])=O)[O];170.1277:[C]([C])C([C])([C]C([C]=C([C])[C])=O)[O] 196.109944372 CNP0363647 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H4]+H+;43.0169:[C2H2O]+H+;57.032:[C3H4O]+H+;65.0382:[C5H7-2H]+;67.0543:[C5H7]+;68.0265:[C4H4O]+;71.0491:[C4H4O+2H]+H+;79.0529:[C6H9-2H]+;81.0692:[C6H9]+;83.0125:[C4H4O2-H]+;83.0853:[C6H9+H]+H+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H7O+H]+H+;94.0423:[C6H8O-2H]+;95.0491:[C6H9O-2H]+;97.0283:[C5H6O2-H]+;97.0657:[C6H9O]+;99.0416:[C5H7O2]+;99.0807:[C6H9O+H]+H+;107.086:[C8H12-H]+;109.0643:[C7H9O]+;109.1015:[C8H12]+H+;111.0438:[C6H9O2-2H]+;112.0516:[C6H9O2-H]+;113.0599:[C6H9O2]+;121.0764:[C8H11O-2H]+;123.1171:[C9H14]+H+;127.0393:[C6H6O3]+H+;137.0585:[C8H11O2-2H]+;140.046:[C7H9O3-H]+;141.0528:[C7H9O3]+;141.0907:[C8H12O2]+H+;151.112:[C10H16O-H]+;153.0556:[C8H10O3-H]+;154.0735:[C8H10O3]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA MJFNQTVRNUJMHF 608.2031064520905 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;94.0423_48.1;95.0491_281.5;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;123.1171_118.1;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 40 74 87370 87370_CNP0363647 0.9544786558317296
0.8993191757575578 InChI=1S/C11H16O3/c1-7(2)9-4-10(13)6-11(5-9)14-8(3)12/h4,7,11H,5-6H2,1-3H3 348.0;1044.0;1056.0;360.0;896.0;1056.0;696.0;1244.0;796.0;796.0;1044.0;1156.0;1244.0;1539.0;796.0;1244.0;696.0;1144.0;796.0;1439.0;1256.0;708.0;708.0;1056.0;1408.0;696.0;796.0;1320.0;1144.0;1256.0;796.0;1056.0;708.0;808.0;908.0;808.0;1203.0;796.0;808.0;796.0;896.0;908.0;1539.0;348.0 2 39.0233:[C](=[C])[C];41.0369:[C]([C])[C];43.0169:[C]([C])=O;57.032:[C]([C])([C])[O];65.0382:[C]([C])C(=[C])[C];67.0543:[C]([C])([C])[C]=[C];68.0265:[C](=[C][C]=O)[C];71.0491:[C]([C][C][C])=O;79.0203:[C]([C])[C]=[C][C]=O;79.0529:[C]([C])([C])[C]=[C][C];81.0692:[C]([C])([C])C(=[C])[C];83.0125:[C]([C])([C])O[C]=O;83.0853:[C]([C])([C])C(=[C])[C];84.0169:[C]([C])([C])O[C]=O;85.0279:C([C])(=O)O[C][C];85.0642:[C]([C])O[C]([C])[C];93.071:[C]([C])([C])C(=[C])[C][C];94.0423:[C]1=[C]C([C][C][C]1)=O;95.0491:[C]1=[C]C([C][C][C]1)=O;95.0855:[C]([C])([C])C(=[C])[C][C];97.0283:C([C])(=O)O[C][C][C];97.0657:[C]([C])([C])[C]=[C][C]=O;99.0416:C([C])(=O)O[C]([C])[C];99.0807:[C]([C])([C])[C][C][C][O];101.0239:[C]([C][C]O[C]=O)=O;107.086:[C]([C])([C])C(=[C])[C][C][C];109.0643:[C]([C])([C])[C]=[C]C([C])=O;109.1015:[C]([C])([C])C(=[C])[C][C][C];111.0438:[C]1=[C]C([C][C]([C]1)[O])=O;112.0516:[C]1=[C]C([C][C]([C]1)[O])=O;113.0599:[C]1=[C]C([C][C]([C]1)[O])=O;121.0764:[C]([C])C1=[C]C([C][C][C]1)=O;123.1171:[C]([C])([C])C1=[C][C][C][C][C]1;127.0393:C([C])(=O)O[C]([C])[C][C]=O;137.0585:[C]([C])C1=[C]C([C][C]([C]1)[O])=O;140.046:[C]1=[C]C([C][C]([C]1)O[C]=O)=O;141.0528:[C]1=[C]C([C][C]([C]1)O[C]=O)=O;141.0907:[C]([C])C1=[C]C([C][C]([C]1)[O])=O;151.112:[C]([C])([C])C(=[C])[C][C]([C])O[C][C];153.0556:C([C])(=O)O[C]1[C][C]=[C]C([C]1)=O;154.0735:C([C])(=O)O[C]1[C][C]=[C]C([C]1)=O;164.0433:C([C])(=O)O[C]1[C]C(=[C]C([C]1)=O)[C];169.1238:[C]([C])([C])C(=[C])[C][C]([C])OC([C])=O;170.1277:[C]([C])([C])C(=[C])[C][C]([C])OC([C])=O 196.109944372 CNP0418156 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H5]+;43.0169:[C2H3O]+;57.032:[C3H5O]+;65.0382:[C5H7-2H]+;67.0543:[C5H8-H]+;68.0265:[C4H3O]+H+;71.0491:[C4H5O+H]+H+;79.0203:[C5H5O-2H]+;79.0529:[C6H8-H]+;81.0692:[C6H10-H]+;83.0125:[C4H5O2-2H]+;83.0853:[C6H10]+H+;84.0169:[C4H5O2-H]+;85.0279:[C4H6O2-H]+;85.0642:[C5H8O]+H+;93.071:[C7H11-2H]+;94.0423:[C6H6O]+;95.0491:[C6H6O]+H+;95.0855:[C7H11]+;97.0283:[C5H6O2-H]+;97.0657:[C6H8O]+H+;99.0416:[C5H8O2-H]+;99.0807:[C6H10O]+H+;101.0239:[C4H3O3+H]+H+;107.086:[C8H13-2H]+;109.0643:[C7H10O-H]+;109.1015:[C8H13]+;111.0438:[C6H6O2]+H+;112.0516:[C6H6O2+H]+H+;113.0599:[C6H6O2+2H]+H+;121.0764:[C8H10O-H]+;123.1171:[C9H13+H]+H+;127.0393:[C6H8O3-H]+;137.0585:[C8H10O2-H]+;140.046:[C7H6O3+H]+H+;141.0528:[C7H6O3+2H]+H+;141.0907:[C8H10O2+2H]+H+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA WDBAEUGYJCJMES 603.5892651930008 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;123.1171_118.1;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 44 74 87370 87370_CNP0418156 0.9512902639535111
0.8931799208047732 InChI=1S/C11H16O3/c1-4-11(3,13)6-5-9-8(2)7-10(12)14-9/h4,7,9,13H,1,5-6H2,2-3H3 796.0;696.0;696.0;796.0;896.0;696.0;708.0;908.0;808.0;708.0;708.0;348.0;1268.0;908.0;708.0;696.0;808.0;708.0;708.0;348.0;1168.0;1168.0;1068.0;1068.0;348.0;1056.0;448.0;348.0;1068.0;348.0;348.0;448.0;1432.0;1244.0;1168.0;1156.0;1144.0;1044.0;1056.0;808.0;796.0 2 39.0233:[C]([C])=[C];41.0369:[C]([C])=[C];43.0169:[C]([C])[O];57.032:[C](=[C])[C][O];65.0382:[C](=[C])[C]([C])[C];67.0543:[C](=[C])[C]([C])[C];68.0265:[C]([C])=[C][C]=O;71.0491:[C](=[C])[C]([C])[O];79.0203:C([C])(=[C][C]=O)[C];79.0529:[C](=[C])[C]([C])[C][C];81.0692:[C](=[C])[C]([C])[C][C];83.0125:[C]1=[C]C(=O)O[C]1;83.0853:[C](=[C])[C]([C])[C][C];84.0169:[C]([C])=[C]C(=O)[O];85.0279:[C]([C])=[C]C(=O)[O];85.0642:[C](=[C])C([C])([C])[O];93.071:[C](=[C])[C]([C])[C][C][C];94.0423:C([C])(=[C][C]=O)[C][C];95.0491:C([C])(=[C][C]=O)[C][C];95.0855:[C](=[C])[C]([C])[C][C][C];97.0283:C1([C])=[C]C(=O)O[C]1;97.0657:[C](=[C])[C]([C][C][C])[O];99.0416:C1([C])=[C]C(=O)O[C]1;99.0807:[C](=[C])C([C])([C][C])[O];109.0643:[C][C][C]C([C])=[C][C]=O;111.0438:C1([C])=[C]C(=O)O[C]1[C];112.0516:C1([C])=[C]C(=O)O[C]1[C];113.0599:C1([C])=[C]C(=O)O[C]1[C];123.1171:[C](=[C])[C]([C])[C][C][C][C][C];127.0393:[C]([C][C]O[C]=O)[C]([C])[O];133.1003:[C](=[C])[C]([C])[C][C][C]C([C])=[C];137.0585:[C](=[C])[C]([C])[C][C][C]O[C]=O;140.046:[C](=[C])[C]([C][C][C]O[C]=O)[O];141.0528:[C](=[C])[C]([C][C][C]O[C]=O)[O];141.0907:[C]([C][C](C([C])=[C])[O])[C]([C])[O];151.112:[C](=[C])C([C])([C][C][C]C([C])=[C])[O];153.0556:[C]([C][C]1[C]=[C]C(=O)O1)[C]([C])[O];154.0735:[C]([C][C]1[C]=[C]C(=O)O1)[C]([C])[O];164.0433:[C](=[C])[C]([C][C][C]1[C]=[C]C(=O)O1)[O];169.1238:[C](=[C])C([C])([C][C][C](C([C])=[C])[O])[O];170.1277:[C](=[C])C([C])([C][C][C](C([C])=[C])[O])[O] 196.109944372 CNP0283888 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H4]+H+;43.0169:[C2H4O-H]+;57.032:[C3H4O]+H+;65.0382:[C5H7-2H]+;67.0543:[C5H7]+;68.0265:[C4H4O]+;71.0491:[C4H7O]+;79.0203:[C5H5O-2H]+;79.0529:[C6H9-2H]+;81.0692:[C6H9]+;83.0125:[C4H2O2]+H+;83.0853:[C6H9+H]+H+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H9O]+;93.071:[C7H10-H]+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;95.0855:[C7H10]+H+;97.0283:[C5H5O2]+;97.0657:[C6H9O]+;99.0416:[C5H5O2+H]+H+;99.0807:[C6H11O]+;109.0643:[C7H9O]+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H7O2+H]+H+;123.1171:[C9H13+H]+H+;127.0393:[C6H9O3-2H]+;133.1003:[C10H14-H]+;137.0585:[C8H10O2-H]+;140.046:[C7H9O3-H]+;141.0528:[C7H9O3]+;141.0907:[C8H13O2]+;151.112:[C10H16O-H]+;153.0556:[C8H10O3-H]+;154.0735:[C8H10O3]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA QQUVUDPCFCXEGO 599.4688277713675 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;123.1171_118.1;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 41 74 87370 87370_CNP0283888 0.9478034615712351
0.8870313813132188 InChI=1S/C11H16O3/c1-3-9(12)5-7-10-6-4-8(2)11(13)14-10/h4,6,9,12H,3,5,7H2,1-2H3 796.0;796.0;696.0;796.0;896.0;796.0;708.0;1056.0;808.0;908.0;708.0;796.0;1256.0;1056.0;1156.0;808.0;1432.0;708.0;708.0;1156.0;1256.0;1056.0;1068.0;1056.0;1068.0;896.0;1056.0;1056.0;972.0;1268.0;1532.0;1332.0;1056.0;1432.0;448.0;1156.0;1056.0;1268.0;1068.0;1044.0;1168.0;348.0;1144.0;1044.0;972.0;808.0;696.0 2 39.0233:[c]([C])[c];41.0369:[c]([C])[c];43.0169:[C]([C])[O];57.032:[C]([C])([C])[O];65.0382:[c]([c][c][C])[c];67.0543:[C]([C])[C][C][C];68.0265:c([C])([c])c=O;71.0491:[C][C][C]([C])[O];79.0203:[c]([c][c][C])[c]o;79.0529:[c]([c][c][C])[c][C];81.0692:[c]([c][c][C])[c][C];83.0125:c([C])([c])c(=O)o;83.0853:[C]([C])[C][C][C][c];84.0169:c([C])([c])c(=O)o;85.0279:c([C])([c])c(=O)o;85.0642:[C]([C][C][O])[c][c];91.0547:[c]([c][c][C])[c][C][C];93.071:[c]([c][c][C])[c][C][C];94.0423:[c]([c]c([C])c=O)[c];95.0491:[c]([c][c][C])c([C])o;95.0855:[C]([C])[C][C][C][c][c];97.0283:[c]1[c][c]c(=O)o[c]1;97.0657:[C]([C][C]([C])[O])[c][c];99.0416:[C]([C][C][O])c([c])o;99.0807:[C]([C])[C]([C][C][c])[O];105.045:[c]([c]c([C])c=O)[c][C];105.0686:[C]([C])[C][C][C][c][c][c];107.086:[C]([C])[C][C][C][c][c][c];109.0643:[c]([c][c][C])c([C][C])o;109.1015:[C]([C])[C][C][C][c][c][c];111.0438:[c]1[c]c([C])c(=O)o[c]1;112.0516:[C]([C][C]([C])[O])c([c])o;113.0599:[C]([C][C]([C])[O])c([c])o;119.0483:[c]([c]c([C])c=O)[c][C][C];121.0764:[c]([c]c([C])c=O)[c][C][C];127.0393:[C]([C][C][O])c([c])oc=O;133.1003:[C]([C])[C][C][C][c][c][c][c][C];137.0585:[c]1[c]c([C])c(=O)oc1[C][C];140.046:[C]([C][C]([C])[O])c([c])oc=O;141.0528:[C]([C][C]([C])[O])c([c])oc=O;141.0907:[C]([C])[C]([C][C]c([c][c])o)[O];151.112:[C]([C])[C]([C][C][c][c][c][c][C])[O];153.0556:[c]1[c][c]c(=O)oc1[C][C][C][O];154.0735:[c]1[c][c]c(=O)oc1[C][C][C][O];164.0433:[c]1[c][c]c(=O)oc1[C][C][C]([C])[O];169.1238:[C]([C])[C]([C][C]c([c][c][c][C])o)[O];170.1277:[C]([C])[C]([C][C]c([c][c][c][C])o)[O] 196.109944372 CNP0431822 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H4]+H+;43.0169:[C2H4O-H]+;57.032:[C3H6O-H]+;65.0382:[C5H5]+;67.0543:[C5H9-2H]+;68.0265:[C4H4O]+;71.0491:[C4H8O-H]+;79.0203:[C5H5O-2H]+;79.0529:[C6H7]+;81.0692:[C6H7+H]+H+;83.0125:[C4H4O2-H]+;83.0853:[C6H9+H]+H+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H7O+H]+H+;91.0547:[C7H9-2H]+;93.071:[C7H9]+;94.0423:[C6H5O]+H+;95.0491:[C6H7O]+;95.0855:[C7H10]+H+;97.0283:[C5H2O2+2H]+H+;97.0657:[C6H9O]+;99.0416:[C5H7O2]+;99.0807:[C6H11O]+;105.045:[C7H7O-2H]+;105.0686:[C8H11-2H]+;107.086:[C8H11]+;109.0643:[C7H9O]+;109.1015:[C8H11+H]+H+;111.0438:[C6H5O2+H]+H+;112.0516:[C6H9O2-H]+;113.0599:[C6H9O2]+;119.0483:[C8H9O-2H]+;121.0764:[C8H9O]+;127.0393:[C6H7O3]+;133.1003:[C10H14-H]+;137.0585:[C8H9O2]+;140.046:[C7H9O3-H]+;141.0528:[C7H9O3]+;141.0907:[C8H13O2]+;151.112:[C10H16O-H]+;153.0556:[C8H8O3]+H+;154.0735:[C8H8O3+H]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA NDFJYZCPYCMSTJ 595.3421589159067 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;105.045_79.0;105.0686_57.2;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 47 74 87370 87370_CNP0431822 0.94459885975091
0.8854112583428871 InChI=1S/C11H16O3/c1-4-7(3)10-6-9(12)8(5-2)11(13)14-10/h6-7,12H,4-5H2,1-3H3 796.0;1420.0;796.0;1144.0;896.0;1144.0;708.0;1256.0;808.0;1056.0;1072.0;696.0;1168.0;808.0;1056.0;708.0;1056.0;972.0;972.0;1532.0;1332.0;1156.0;1056.0;1432.0;808.0;808.0;708.0;708.0;1156.0;1332.0;972.0;972.0;960.0;1256.0;896.0;1168.0;1256.0;348.0;448.0;1156.0;808.0;696.0 2 39.0233:[C]([C])[c];41.0369:[C]([C])[C];43.0169:[c]([c])[O];57.032:[c]([C])[c][O];65.0382:[C]([C])([C])[c][c];67.0543:[C]([C])([C])[c][c];68.0265:[C]([C])[c]c=O;71.0491:[C]([C])[c][c][O];79.0203:[C]([C])c([c])c=O;81.0692:[C]([C])[C]([C])[c][c];83.0125:c([C])([c][O])c=O;83.0853:[C]([C])[C]([C])[c][c];84.0169:c([C])([c][O])c=O;85.0279:[C]([C])[c]c(=O)o;85.0642:[C]([C])[C]([C])[c]o;91.0547:[C]([C])[C]([C])[c][c][c];93.071:[C]([C])[C]([C])[c][c][c];94.0423:[C]([C])[c]c([c][c])[O];95.0491:[C]([C])[c]c([c][c])[O];95.0855:[C]([C])[C]([C])[c][c][c];97.0283:[C]([C])c([c][O])c=O;97.0657:[C]([C])[C]([C])c([c])o;99.0416:[C]([C])c([c][O])c=O;99.0807:[C]([C])[C]([C])c([c])o;101.0239:c([C])([c][O])c(=O)o;109.0643:[C]([C])[C]([C])c([c][c])o;111.0438:[C]([C])c(c([c])[O])c=O;112.0516:[C]([C])c(c([c])[O])c=O;113.0599:[C]([C])[C]([C])[c]oc=O;121.0764:[C]([C])[c]c([c][c][C][C])[O];127.0393:c1([C])c([c][c]oc1=O)[O];133.1003:[C]([C])[C]([C])[c][c][c][c][C][C];137.0585:[C]([C])[c]c([c]c([C][C])o)[O];140.046:[C]([C])c1c([c][c]oc1=O)[O];141.0528:[C]([C])c1c([c][c]oc1=O)[O];141.0907:[C]([C])[c]c([c]c([C][C])o)[O];151.112:[C]([C])[C]([C])[c][c]c([c][C][C])[O];153.0556:[C]([C])([C])c1[c]c([c]c(=O)o1)[O];154.0735:[C]([C])([C])c1[c]c([c]c(=O)o1)[O];164.0433:[C]([C])([C])c1[c]c(c([C])c(=O)o1)[O];169.1238:[C]([C])[C]([C])c([c]c([c][C][C])[O])o;170.1277:[C]([C])[C]([C])c([c]c([c][C][C])[O])o 196.109944372 CNP0311211 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H6-H]+;43.0169:[C2HO+H]+H+;57.032:[C3H3O+H]+H+;65.0382:[C5H7-2H]+;67.0543:[C5H7]+;68.0265:[C4H5O-H]+;71.0491:[C4H6O]+H+;79.0203:[C5H4O-H]+;81.0692:[C6H10-H]+;83.0125:[C4H3O2]+;83.0853:[C6H10]+H+;84.0169:[C4H3O2]+H+;85.0279:[C4H5O2]+;85.0642:[C5H9O]+;91.0547:[C7H9-2H]+;93.071:[C7H9]+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;95.0855:[C7H9+H]+H+;97.0283:[C5H6O2-H]+;97.0657:[C6H10O-H]+;99.0416:[C5H6O2]+H+;99.0807:[C6H10O]+H+;101.0239:[C4H3O3+H]+H+;109.0643:[C7H9O]+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H9O2]+;121.0764:[C8H11O-2H]+;127.0393:[C6H4O3+2H]+H+;133.1003:[C10H14-H]+;137.0585:[C8H11O2-2H]+;140.046:[C7H7O3]+H+;141.0528:[C7H7O3+H]+H+;141.0907:[C8H11O2+H]+H+;151.112:[C10H16O-H]+;153.0556:[C8H8O3]+H+;154.0735:[C8H8O3+H]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA NPQKQKITPJTEBK 594.2547932068845 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 42 74 87370 87370_CNP0311211 0.9456198110057707
0.8813645217058158 InChI=1S/C11H16O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-7H2,1-2H3 348.0;1291.0;1091.0;348.0;896.0;348.0;708.0;1244.0;808.0;1044.0;1308.0;348.0;1244.0;1044.0;696.0;1144.0;796.0;896.0;1060.0;1244.0;1144.0;1044.0;1044.0;696.0;972.0;896.0;1072.0;1256.0;1044.0;1056.0;696.0;796.0;896.0;1244.0;1439.0;1308.0;796.0;796.0;896.0;448.0;808.0;348.0 2 39.0233:[C]([C])[C];41.0369:[C]([C])[C];43.0169:[C]([C])=O;57.032:C([C])([C])=O;65.0382:[C]([C])[C][C]=[C];67.0543:[C]([C])[C][C]=[C];68.0265:[C]([C][C]=O)[C];71.0491:[C][C]C([C])=O;79.0529:[C]([C])[C][C]=[C][C];81.0692:[C]([C])[C][C]=[C][C];83.0125:[C]=1[C]OC([C]1)=O;83.0853:[C]([C])[C][C]=[C][C];84.0169:[C]=1[C]OC([C]1)=O;85.0279:[C]=1[C]OC([C]1)=O;85.0642:[C]([C]C([C])=O)[C];93.071:[C]([C])[C][C]=[C][C][C];94.0423:[C]([C]C([C])=O)[C]=[C];95.0491:[C]([C]C([C])=O)[C]=[C];95.0855:[C]([C])[C][C]=[C][C][C];97.0283:[C]=1[C]OC(C1[C])=O;97.0657:[C]([C]C([C])=O)[C][C];99.0416:[C]=1[C]OC(C1[C])=O;99.0807:[C]([C]C([C])=O)[C][C];107.086:[C]([C])[C][C]=C([C][C])[C];109.0643:[C]([C]C([C])=O)[C]=[C][C];109.1015:[C]([C])[C][C]=C([C][C])[C];111.0438:[C]([C])C1=[C][C]OC1=O;112.0516:[C]([C])C1=[C][C]OC1=O;113.0599:[C]([C])C1=[C][C]OC1=O;121.0764:[C]([C])[C]=[C][C][C]C([C])=O;123.1171:[C]([C])[C][C]=[C][C][C][C][C];127.0393:[C]([C][C]=O)[C][C]O[C]=O;137.0585:[C]([C])C1=C([C][C])[C]OC1=O;140.046:[C]([C][C]=O)C=1[C]OC([C]1)=O;141.0528:[C]([C][C]=O)C=1[C]OC([C]1)=O;141.0907:[C]([C])[C]C1=C([C])[C]OC1=O;151.112:[C]([C])[C][C]=C([C][C]C([C])=O)[C];153.0556:[C]([C]C([C])=O)C=1[C]OC([C]1)=O;154.0735:[C]([C]C([C])=O)C=1[C]OC([C]1)=O;164.0433:[C]([C])C1=C([C][C][C]=O)[C]OC1=O;169.1238:[C]([C])[C][C]=C([C][C]C([C])=O)[C][O];170.1277:[C]([C])[C][C]=C([C][C]C([C])=O)[C][O] 196.109944372 CNP0377795 C11H16O3 39.0233:[C3H5-2H]+;41.0369:[C3H5]+;43.0169:[C2H3O]+;57.032:[C3H5O]+;65.0382:[C5H7-2H]+;67.0543:[C5H7]+;68.0265:[C4H4O]+;71.0491:[C4H7O]+;79.0529:[C6H9-2H]+;81.0692:[C6H9]+;83.0125:[C4H2O2]+H+;83.0853:[C6H9+H]+H+;84.0169:[C4H2O2+H]+H+;85.0279:[C4H2O2+2H]+H+;85.0642:[C5H7O+H]+H+;93.071:[C7H11-2H]+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;95.0855:[C7H11]+;97.0283:[C5H4O2]+H+;97.0657:[C6H9O]+;99.0416:[C5H4O2+2H]+H+;99.0807:[C6H9O+H]+H+;107.086:[C8H13-2H]+;109.0643:[C7H9O]+;109.1015:[C8H13]+;111.0438:[C6H6O2]+H+;112.0516:[C6H6O2+H]+H+;113.0599:[C6H6O2+2H]+H+;121.0764:[C8H11O-2H]+;123.1171:[C9H14]+H+;127.0393:[C6H6O3]+H+;137.0585:[C8H10O2-H]+;140.046:[C7H6O3+H]+H+;141.0528:[C7H6O3+2H]+H+;141.0907:[C8H11O2+H]+H+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA KWQXZFPKWWRJGW 591.5387755136758 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;123.1171_118.1;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 42 74 87370 87370_CNP0377795 0.9420927367079927
0.8802014209310983 InChI=1S/C11H16O3/c1-8(2)11(6-4-9(3)12)7-5-10(13)14-11/h4,6,8H,5,7H2,1-3H3 348.0;1455.0;1355.0;348.0;896.0;612.0;708.0;808.0;1256.0;448.0;448.0;1256.0;1256.0;1056.0;796.0;1056.0;696.0;696.0;1056.0;1256.0;1156.0;1056.0;1056.0;960.0;1056.0;1044.0;1056.0;1256.0;1056.0;1056.0;696.0;696.0;696.0;1256.0;1451.0;1144.0;796.0;796.0;896.0;612.0;808.0;348.0 2 39.0233:[C]([C])[C];41.0369:[C]([C])[C];43.0169:[C]([C])=O;57.032:C([C])([C])=O;67.0543:[C]([C])([C])[C][C];68.0265:[C]=[C]C([C])=O;71.0491:[C]=[C]C([C])=O;79.0203:[C](=[C]C([C])=O)[C];79.0529:[C](=[C])[C][C]([C])[C];81.0692:[C](=[C])[C][C]([C])[C];83.0125:[C]1[C]C(=O)O[C]1;83.0853:[C]([C])[C][C]([C])[C];84.0169:[C]1[C]C(=O)O[C]1;85.0279:[C]1[C]C(=O)O[C]1;85.0642:[C]([C])([C])[C]([C])[O];93.071:[C](=[C])[C]([C])[C]([C])[C];94.0423:[C](=[C]C([C])=O)[C][C];95.0491:[C](=[C]C([C])=O)[C][C];95.0855:[C](=[C])[C]([C])[C]([C])[C];97.0283:[C]1[C]C(=O)O[C]1[C];97.0657:[C](=[C])[C]([C]([C])[C])[O];99.0416:[C]([C])([C])[C]O[C]=O;99.0807:[C]([C])[C]([C]([C])[C])[O];107.086:[C](=[C])[C]([C][C])[C]([C])[C];109.0643:[C](=[C]C([C])=O)[C][C][C];109.1015:[C](=[C])[C]([C][C])[C]([C])[C];111.0438:[C](=[C])[C]1[C][C]C(=O)O1;112.0516:[C]1[C]C(=O)O[C]1[C][C];113.0599:[C]1[C]C(=O)O[C]1[C][C];121.0764:[C](=[C]C([C])=O)[C]([C])[C][C];123.1171:[C](=[C][C][C])[C]([C])[C]([C])[C];127.0393:[C](=[C]C([C])=O)[C]O[C]=O;137.0585:[C](=[C])C1([C][C]C(=O)O1)[C][C];140.046:[C](=[C][C]=O)[C]1[C][C]C(=O)O1;141.0528:[C](=[C][C]=O)[C]1[C][C]C(=O)O1;141.0907:[C]1[C]C(=O)OC1([C])[C]([C])[C];151.112:[C](=[C]C([C])=O)[C]([C][C])[C]([C])[C];153.0556:[C](=[C]C([C])=O)[C]1[C][C]C(=O)O1;154.0735:[C](=[C]C([C])=O)[C]1[C][C]C(=O)O1;164.0433:[C](=[C]C([C])=O)C1([C][C]C(=O)O1)[C];169.1238:[C](=[C]C([C])=O)C([C][C])([C]([C])[C])[O];170.1277:[C](=[C]C([C])=O)C([C][C])([C]([C])[C])[O] 196.109944372 CNP0339143 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H4]+H+;43.0169:[C2H3O]+;57.032:[C3H4O]+H+;67.0543:[C5H9-2H]+;68.0265:[C4H5O-H]+;71.0491:[C4H5O+H]+H+;79.0203:[C5H5O-2H]+;79.0529:[C6H9-2H]+;81.0692:[C6H9]+;83.0125:[C4H4O2-H]+;83.0853:[C6H11]+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H9O]+;93.071:[C7H11-2H]+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;95.0855:[C7H11]+;97.0283:[C5H5O2]+;97.0657:[C6H9O]+;99.0416:[C5H7O2]+;99.0807:[C6H11O]+;107.086:[C8H13-2H]+;109.0643:[C7H9O]+;109.1015:[C8H13]+;111.0438:[C6H6O2]+H+;112.0516:[C6H8O2]+;113.0599:[C6H8O2]+H+;121.0764:[C8H11O-2H]+;123.1171:[C9H14]+H+;127.0393:[C6H5O3+H]+H+;137.0585:[C8H10O2-H]+;140.046:[C7H6O3+H]+H+;141.0528:[C7H6O3+2H]+H+;141.0907:[C8H12O2]+H+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA UMPZPEUPSIHDQY 590.7581459431278 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;123.1171_118.1;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 42 74 87370 87370_CNP0339143 0.9406321923037855
0.8798779215011889 InChI=1S/C11H16O3/c1-3-5-8-6-10(14-11(8)13)7-9(12)4-2/h6,10H,3-5,7H2,1-2H3 348.0;1044.0;1091.0;696.0;896.0;348.0;708.0;1915.0;796.0;808.0;1056.0;348.0;1256.0;1256.0;1056.0;696.0;1156.0;796.0;896.0;708.0;1256.0;1651.0;808.0;1056.0;696.0;708.0;808.0;1072.0;1144.0;1056.0;696.0;708.0;708.0;1256.0;796.0;1068.0;796.0;896.0;448.0;808.0;348.0 2 39.0233:[C]([C])=[C];41.0369:[C]([C])[C];43.0169:[C]([C])=O;57.032:[C]([C])[C]=O;65.0382:[C]([C])[C][C][C];67.0543:[C]([C])[C][C]=[C];68.0265:C([C])(=[C])[C]=O;71.0491:[C]([C])C([C])=O;79.0203:[C]([C])C(=[C])[C]=O;79.0529:[C]([C])[C][C]=[C][C];81.0692:[C]([C])[C][C]=[C][C];83.0125:[C]1=[C][C]OC1=O;83.0853:[C]([C])[C][C]=[C][C];84.0169:[C]1=[C][C]OC1=O;85.0279:[C]1=[C][C]OC1=O;85.0642:[C]([C])C([C][C])=O;93.071:[C]([C])[C][C]=[C][C][C];94.0423:[C]([C])[C]C(=[C])[C][O];95.0491:[C]([C])[C]C(=[C])[C]=O;95.0855:[C]([C])[C][C]=[C][C][C];97.0283:C1([C])=[C][C]OC1=O;97.0657:[C]([C])[C]C(=[C])[C]=O;99.0416:[C]([C])C([C][C][O])=O;99.0807:[C]([C])C([C][C][C])=O;101.0239:[C]([C][C]O[C]=O)=O;109.0643:[C]([C])C([C][C][C]=[C])=O;111.0438:[C]([C])C1=[C][C]OC1=O;112.0516:[C]([C])[C]C(=[C])C(=O)[O];113.0599:[C]([C])[C]C(=[C])C(=O)[O];121.0764:[C]([C])C([C][C][C]=[C][C])=O;127.0393:[C]([C])C([C][C]O[C]=O)=O;137.0585:[C]([C])C([C][C][C]=[C][C]=O)=O;140.046:[C]1=[C][C]([C]C([C])=O)OC1=O;141.0528:[C]1=[C][C]([C]C([C])=O)OC1=O;141.0907:[C]([C])[C]C1=[C][C]([C])OC1=O;151.112:[C]([C])[C][C]=[C][C][C]C([C][C])=O;153.0556:[C]([C])C([C][C]1[C]=[C]C(=O)O1)=O;154.0735:[C]([C])C([C][C]1[C]=[C]C(=O)O1)=O;164.0433:[C]([C])C1=[C][C]([C]C([C])=O)OC1=O;169.1238:[C]([C])[C][C]=[C][C]([C]C([C][C])=O)[O];170.1277:[C]([C])[C][C]=[C][C]([C]C([C][C])=O)[O] 196.109944372 CNP0355105 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H5]+;43.0169:[C2H2O]+H+;57.032:[C3H5O]+;65.0382:[C5H7-2H]+;67.0543:[C5H8-H]+;68.0265:[C4H3O]+H+;71.0491:[C4H7O]+;79.0203:[C5H5O-2H]+;79.0529:[C6H9-2H]+;81.0692:[C6H9]+;83.0125:[C4H2O2]+H+;83.0853:[C6H9+H]+H+;84.0169:[C4H2O2+H]+H+;85.0279:[C4H2O2+2H]+H+;85.0642:[C5H8O]+H+;93.071:[C7H11-2H]+;94.0423:[C6H8O-2H]+;95.0491:[C6H8O-H]+;95.0855:[C7H11]+;97.0283:[C5H4O2]+H+;97.0657:[C6H8O]+H+;99.0416:[C5H8O2-H]+;99.0807:[C6H9O+H]+H+;101.0239:[C4H3O3+H]+H+;109.0643:[C7H9O]+;111.0438:[C6H6O2]+H+;112.0516:[C6H8O2]+;113.0599:[C6H8O2]+H+;121.0764:[C8H11O-2H]+;127.0393:[C6H8O3-H]+;137.0585:[C8H9O2]+;140.046:[C7H6O3+H]+H+;141.0528:[C7H6O3+2H]+H+;141.0907:[C8H11O2+H]+H+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA QTIQVWDNPDEMAS 590.5410252717879 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 41 74 87370 87370_CNP0355105 0.9412851980296988
0.8780593278344418 InChI=1S/C11H16O3/c1-7(2)3-4-9(12)11-5-8(11)6-14-10(11)13/h7-8H,3-6H2,1-2H3 348.0;1044.0;796.0;696.0;896.0;696.0;708.0;808.0;1044.0;1156.0;1244.0;1291.0;1044.0;1091.0;1044.0;1044.0;696.0;1144.0;1044.0;348.0;1144.0;448.0;348.0;1056.0;1056.0;1056.0;1156.0;1244.0;1439.0;448.0;1068.0;348.0;448.0;1504.0;808.0;348.0 2 39.0233:[C]1[C][C]1;41.0369:[C]([C])[C];43.0169:[C]([C])=O;57.032:[C]([C])[C]=O;68.0265:[C]1[C][C]1[C]=O;71.0491:[C]1([C][C]1)[C][O];79.0203:[C]1[C][C]1C([C])=O;81.0692:[C]([C][C]([C])[C])[C];83.0125:[C]1[C]OC([C]1)=O;83.0853:[C]([C][C]([C])[C])[C];84.0169:[C]1[C]OC([C]1)=O;85.0279:[C]([C])[C]O[C]=O;85.0642:[C]([C][C][C])[C]=O;94.0423:[C]([C])C([C]1[C][C]1)=O;95.0491:[C]([C])C([C]1[C][C]1)=O;97.0283:[C]12[C][C]1C(=O)O[C]2;97.0657:[C]([C])C([C]1[C][C]1)=O;99.0416:[C]12[C][C]1C(=O)O[C]2;99.0807:[C]([C][C]([C])[C])[C]=O;109.0643:[C]([C])C([C]1[C][C]1[C])=O;111.0438:[C]1([C][C]1C([C])=O)[C][O];112.0516:[C]1([C][C]1C([C])=O)[C][O];113.0599:[C]1([C][C]1C([C])=O)[C][O];121.0764:[C]([C][C][C])C([C]1[C][C]1)=O;123.1171:[C]([C][C]([C])[C])[C][C]1[C][C]1;127.0393:[C]12[C]C1([C]=O)C(=O)O[C]2;137.0585:[C]([C])C(C1([C][C]1[C])[C]=O)=O;140.046:[C]12[C]C1(C([C])=O)C(=O)O[C]2;141.0528:[C]12[C]C1(C([C])=O)C(=O)O[C]2;141.0907:[C]([C][C]([C])[C])C([C][C]=O)=O;151.112:[C]([C][C]([C])[C])C([C]1[C][C]1[C])=O;153.0556:[C]([C])C(C12[C][C]2[C]OC1=O)=O;154.0735:[C]([C])C(C12[C][C]2[C]OC1=O)=O;164.0433:[C]([C][C])C(C12[C][C]2[C]OC1=O)=O;169.1238:[C]([C][C]([C])[C])C([C]1[C][C]1[C][O])=O;170.1277:[C]([C][C]([C])[C])C([C]1[C][C]1[C][O])=O 196.109944372 CNP0071904 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H6-H]+;43.0169:[C2H2O]+H+;57.032:[C3H4O]+H+;68.0265:[C4H3O]+H+;71.0491:[C4H5O+H]+H+;79.0203:[C5H5O-2H]+;81.0692:[C6H11-2H]+;83.0125:[C4H3O2]+;83.0853:[C6H11]+;84.0169:[C4H3O2]+H+;85.0279:[C4H5O2]+;85.0642:[C5H8O]+H+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;97.0283:[C5H5O2]+;97.0657:[C6H7O+H]+H+;99.0416:[C5H5O2+H]+H+;99.0807:[C6H11O]+;109.0643:[C7H9O]+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H7O2+H]+H+;121.0764:[C8H11O-2H]+;123.1171:[C9H14]+H+;127.0393:[C6H5O3+H]+H+;137.0585:[C8H9O2]+;140.046:[C7H7O3]+H+;141.0528:[C7H7O3+H]+H+;141.0907:[C8H11O2+H]+H+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA NJQWHNPHQHOGBD 589.3204534830546 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;68.0265_32.7;71.0491_62.7;79.0203_50.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;94.0423_48.1;95.0491_281.5;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;123.1171_118.1;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 36 74 87370 87370_CNP0071904 0.9392140927298803
0.8763515043953172 InChI=1S/C11H16O3/c1-7-4-8(12)6-11(2,3)9(7)5-10(13)14/h4,9H,5-6H2,1-3H3,(H,13,14) 796.0;696.0;696.0;696.0;896.0;1060.0;696.0;1144.0;796.0;1044.0;696.0;1144.0;1244.0;1903.0;1144.0;1408.0;1044.0;1308.0;1308.0;696.0;1244.0;1044.0;1044.0;1044.0;1044.0;960.0;960.0;1060.0;1144.0;1044.0;1044.0;796.0;696.0;696.0;796.0;1044.0;1144.0;1291.0;1056.0;696.0;696.0;960.0;348.0;796.0 2 39.0233:[C]([C])=[C];41.0369:[C]([C])=[C];43.0169:[C]([C])=O;57.032:C([C])([C])=O;65.0382:C([C])(=[C])[C][C];67.0543:C([C])(=[C])[C][C];68.0265:[C]([C])=[C][C]=O;71.0491:[C]([C][C][C])=O;79.0203:C([C])(=[C][C]=O)[C];79.0529:[C]([C])[C][C]([C])[C];81.0692:[C]([C])C([C])([C])[C];83.0125:[C]([C]C(=O)[O])[C];83.0853:[C]([C])C([C])([C])[C];84.0169:[C]([C]C(=O)[O])[C];85.0279:[C]([C]C(=O)[O])[C];85.0642:[C]([C][C]([C])[C])=O;93.071:C([C])(=[C])[C][C]([C])[C];94.0423:C([C])(=[C][C]=O)[C][C];95.0491:C([C])(=[C]C([C])=O)[C];95.0855:C([C])(=[C])[C][C]([C])[C];97.0283:[C](=[C])[C][C]C(=O)[O];97.0657:C([C])([C][C]([C])[C])=O;99.0416:[C]([C])[C][C]C(=O)[O];99.0807:C([C])([C][C]([C])[C])=O;107.086:C([C])(=[C])[C]([C])[C]([C])[C];109.0643:[C]=[C]C([C][C]([C])[C])=O;109.1015:C([C])(=[C])[C]C([C])([C])[C];111.0438:C([C])(=[C])[C][C]C(=O)[O];112.0516:C([C])(=[C])[C][C]C(=O)[O];113.0599:C([C])(=[C])[C][C]C(=O)[O];121.0764:[C]1=[C]C([C]C([C])([C])[C]1)=O;123.1171:C([C])(=[C])[C]([C])C([C])([C])[C];127.0393:[C](=[C][C]=O)[C][C]C(=O)[O];133.1003:C1([C])=[C][C][C]C([C])([C])[C]1[C];137.0585:C([C])(=[C]C([C])=O)[C][C][C]=O;140.046:C([C])(=[C][C]=O)[C][C]C(=O)[O];141.0528:C([C])(=[C][C]=O)[C][C]C(=O)[O];141.0907:[C]([C])[C]([C]C(=O)[O])[C]([C])[C];151.112:C1([C])=[C]C([C]C([C])([C])[C]1[C])=O;153.0556:C([C])(=[C]C([C])=O)[C][C]C(=O)[O];154.0735:C([C])(=[C]C([C])=O)[C][C]C(=O)[O];164.0433:[C]1=[C]C([C][C]([C])[C]1[C]C(=O)[O])=O;169.1238:C([C])(=[C])[C]([C]C(=O)[O])C([C])([C])[C];170.1277:C([C])(=[C])[C]([C]C(=O)[O])C([C])([C])[C] 196.109944372 CNP0304973 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H4]+H+;43.0169:[C2H2O]+H+;57.032:[C3H3O+H]+H+;65.0382:[C5H6-H]+;67.0543:[C5H6]+H+;68.0265:[C4H4O]+;71.0491:[C4H5O+H]+H+;79.0203:[C5H5O-2H]+;79.0529:[C6H9-2H]+;81.0692:[C6H10-H]+;83.0125:[C4H4O2-H]+;83.0853:[C6H10]+H+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H8O]+H+;93.071:[C7H11-2H]+;94.0423:[C6H6O]+;95.0491:[C6H7O]+;95.0855:[C7H11]+;97.0283:[C5H5O2]+;97.0657:[C6H9O]+;99.0416:[C5H7O2]+;99.0807:[C6H9O+H]+H+;107.086:[C8H12-H]+;109.0643:[C7H9O]+;109.1015:[C8H13]+;111.0438:[C6H8O2-H]+;112.0516:[C6H8O2]+;113.0599:[C6H8O2]+H+;121.0764:[C8H10O-H]+;123.1171:[C9H14]+H+;127.0393:[C6H5O3+H]+H+;133.1003:[C10H15-2H]+;137.0585:[C8H8O2]+H+;140.046:[C7H8O3]+;141.0528:[C7H8O3]+H+;141.0907:[C8H13O2]+;151.112:[C10H14O]+H+;153.0556:[C8H10O3-H]+;154.0735:[C8H10O3]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA JTNYKXXVTWXNLP 588.1742265121549 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;123.1171_118.1;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 44 74 87370 87370_CNP0304973 0.9389988411360959
0.8739821877318344 InChI=1S/C11H16O3/c1-3-5-7-10(12)8-9(6-4-2)11(13)14/h3,6H,1,4-5,7-8H2,2H3,(H,13,14) 448.0;1160.0;348.0;696.0;696.0;1555.0;896.0;696.0;896.0;696.0;908.0;1291.0;1091.0;796.0;1191.0;696.0;696.0;448.0;796.0;696.0;796.0;348.0;348.0;448.0;1060.0;696.0;448.0;348.0;896.0;696.0;696.0;1291.0;708.0;448.0;348.0;1191.0;348.0;712.0 2 39.0233:[C]([C])[C];41.0369:[C](=[C])[C];43.0169:[C]([C])=O;57.032:[C]([C])[C]=O;65.0382:[C]([C])[C]=[C][C];67.0543:[C]([C])[C]=[C][C];68.0265:[C]([C])C([C])=O;71.0491:[C]([C])C([C])=O;79.0203:[C]([C])[C]=[C][C]=O;79.0529:[C](=[C])[C][C][C][C];81.0692:[C](=[C])[C][C][C][C];83.0125:[C]([C])=[C]C(=O)[O];83.0853:[C](=[C])[C][C][C][C];84.0169:[C]([C])=[C]C(=O)[O];85.0279:[C]([C])=[C]C(=O)[O];85.0642:[C](=[C])[C][C][C]=O;94.0423:[C]([C])[C]=[C][C][C]=O;95.0491:[C]([C])[C]=[C][C][C]=O;97.0283:[C]([C])=C([C])C(=O)[O];97.0657:[C](=[C])[C][C]C([C])=O;99.0416:[C]([C])[C]=[C]C(=O)[O];99.0807:[C](=[C])[C][C]C([C])=O;101.0239:[C]([C][C]=O)C(=O)[O];109.0643:[C]([C])[C]=[C][C]C([C])=O;112.0516:[C]([C])[C]=C([C])C(=O)[O];113.0599:[C]([C])[C]=C([C])C(=O)[O];119.0483:[C](=[C])[C][C]C([C][C]=[C])=O;121.0764:[C](=[C])[C][C]C([C][C]=[C])=O;127.0393:[C]([C])=C([C][C]=O)C(=O)[O];133.1003:[C](=[C])[C][C][C][C][C]=[C][C][C];137.0585:[C]([C])[C]=C([C]C([C])=O)[C]=O;140.046:[C]([C])[C]=C([C][C]=O)C(=O)[O];141.0528:[C]([C])[C]=C([C][C]=O)C(=O)[O];141.0907:[C]([C])[C]=C([C][C][C])C(=O)[O];151.112:[C](=[C])[C][C]C([C][C]=[C][C][C])=O;153.0556:[C](=[C])[C][C]C([C][C]C(=O)[O])=O;154.0735:[C]([C])[C]=C([C]C([C])=O)C(=O)[O];169.1238:[C]([C])[C]=C([C][C][C][C][C])C(=O)[O] 196.109944372 CNP0435240 C11H16O3 39.0233:[C3H5-2H]+;41.0369:[C3H5]+;43.0169:[C2H2O]+H+;57.032:[C3H4O]+H+;65.0382:[C5H7-2H]+;67.0543:[C5H7]+;68.0265:[C4H6O-2H]+;71.0491:[C4H6O]+H+;79.0203:[C5H5O-2H]+;79.0529:[C6H9-2H]+;81.0692:[C6H9]+;83.0125:[C4H4O2-H]+;83.0853:[C6H9+H]+H+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H7O+H]+H+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;97.0283:[C5H6O2-H]+;97.0657:[C6H9O]+;99.0416:[C5H7O2]+;99.0807:[C6H9O+H]+H+;101.0239:[C4H3O3+H]+H+;109.0643:[C7H9O]+;112.0516:[C6H9O2-H]+;113.0599:[C6H9O2]+;119.0483:[C8H9O-2H]+;121.0764:[C8H9O]+;127.0393:[C6H6O3]+H+;133.1003:[C10H15-2H]+;137.0585:[C8H9O2]+;140.046:[C7H9O3-H]+;141.0528:[C7H9O3]+;141.0907:[C8H11O2+H]+H+;151.112:[C10H14O]+H+;153.0556:[C8H10O3-H]+;154.0735:[C8H11O3-H]+;169.1238:[C10H14O2+2H]+H+ UHFFFAOYSA WCWOFHVXAKLKQU 586.5840301252977 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;94.0423_48.1;95.0491_281.5;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;109.0643_72.7;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;169.1238_172.6 38 74 87370 87370_CNP0435240 0.936893395816466
0.8724976657737588 InChI=1S/C11H16O3/c1-8-6-7-10(14-11(8)13)5-3-4-9(2)12/h6-7,9,12H,3-5H2,1-2H3 796.0;1308.0;696.0;796.0;896.0;796.0;708.0;1056.0;808.0;908.0;708.0;796.0;1256.0;1056.0;1156.0;808.0;1432.0;708.0;708.0;1156.0;1256.0;1056.0;1068.0;1056.0;1068.0;896.0;1056.0;1072.0;972.0;1268.0;1256.0;1056.0;1056.0;1156.0;448.0;1044.0;1056.0;1268.0;1068.0;1408.0;1168.0;348.0;1144.0;1044.0;972.0;808.0;1408.0 2 39.0233:[c]([C])[c];41.0369:[c]([C])[c];43.0169:[C]([C])[O];57.032:[C]([C])[C][O];65.0382:[c]([c][c][C])[c];67.0543:[C]([C][C])[C][C];68.0265:c([C])([c])c=O;71.0491:[C]([C][C])[C][O];79.0203:[c]([c][c][C])[c]o;79.0529:[c]([c][c][C])[c][C];81.0692:[c]([c][c][C])[c][C];83.0125:c([C])([c])c(=O)o;83.0853:[C]([C][C][c])[C][C];84.0169:c([C])([c])c(=O)o;85.0279:c([C])([c])c(=O)o;85.0642:[C][C][C]c([c])o;91.0547:[C]([C])[c][c][c][c][C];93.071:[C]([C])[c][c][c][c][C];94.0423:[c]([c]c([C])c=O)[c];95.0491:[c]([c][c][C])c([C])o;95.0855:[C]([C][C][c][c])[C][C];97.0283:[c]1[c][c]c(=O)o[c]1;97.0657:[C]([C][C][c][c])[C][O];99.0416:[c][c]c([C])c(=O)o;99.0807:[C]([C][C][c])[C]([C])[O];105.045:[c]([c]c([C])c=O)[c][C];105.0686:[C][C][C][c][c][c][c][C];107.086:[C][C][C][c][c][c][c][C];109.0643:[C]([C])c([c][c][c][C])o;109.1015:[C][C][C][c][c][c][c][C];111.0438:[c]1[c]c([C])c(=O)o[c]1;112.0516:[C][C][C]c([c])oc=O;113.0599:[C]([C][C]c([c])o)[C][O];119.0483:[C]([C])[c][c][c]c([C])c=O;121.0764:[C]([C])[c][c][c]c([C])c=O;127.0393:[C]([C][C][c]oc=O)[C][O];133.1003:[C]([C][C][c][c][c][c][C])[C][C];137.0585:[C]([C])c1[c][c]c([C])c(=O)o1;140.046:[C]([C][C]c([c])oc=O)[C][O];141.0528:[C]([C][C]c([c])oc=O)[C][O];141.0907:[C]([C][C]c([c][c])o)[C]([C])[O];151.112:[C]([C][C][c][c][c][c][C])[C]([C])[O];153.0556:[C]([C][C]c([c][c])oc=O)[C][O];154.0735:[C]([C][C]c([c][c])oc=O)[C][O];164.0433:[C]([C][C]c1[c][c][c]c(=O)o1)[C][O];169.1238:[C]([C][C]c([c][c][c][C])o)[C]([C])[O];170.1277:[C]([C][C]c([c][c][c][C])o)[C]([C])[O] 196.109944372 CNP0427846 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H4]+H+;43.0169:[C2H4O-H]+;57.032:[C3H6O-H]+;65.0382:[C5H5]+;67.0543:[C5H9-2H]+;68.0265:[C4H4O]+;71.0491:[C4H8O-H]+;79.0203:[C5H5O-2H]+;79.0529:[C6H7]+;81.0692:[C6H7+H]+H+;83.0125:[C4H4O2-H]+;83.0853:[C6H9+H]+H+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H7O+H]+H+;91.0547:[C7H9-2H]+;93.071:[C7H9]+;94.0423:[C6H5O]+H+;95.0491:[C6H7O]+;95.0855:[C7H10]+H+;97.0283:[C5H2O2+2H]+H+;97.0657:[C6H9O]+;99.0416:[C5H5O2+H]+H+;99.0807:[C6H11O]+;105.045:[C7H7O-2H]+;105.0686:[C8H11-2H]+;107.086:[C8H11]+;109.0643:[C7H9O]+;109.1015:[C8H11+H]+H+;111.0438:[C6H5O2+H]+H+;112.0516:[C6H7O2]+H+;113.0599:[C6H9O2]+;119.0483:[C8H9O-2H]+;121.0764:[C8H9O]+;127.0393:[C6H8O3-H]+;133.1003:[C10H14-H]+;137.0585:[C8H9O2]+;140.046:[C7H9O3-H]+;141.0528:[C7H9O3]+;141.0907:[C8H13O2]+;151.112:[C10H16O-H]+;153.0556:[C8H10O3-H]+;154.0735:[C8H10O3]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA CDIKKAGIFFRGHT 585.5876747244657 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;105.045_79.0;105.0686_57.2;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 47 74 87370 87370_CNP0427846 0.9374328332255855
0.8717889539948951 InChI=1S/C11H16O3/c1-7-3-4-9-8(5-12)6-14-11(13-2)10(7)9/h5-7,9-11H,3-4H2,1-2H3 696.0;1244.0;796.0;808.0;908.0;1404.0;448.0;1244.0;1044.0;1915.0;1404.0;1856.0;1504.0;796.0;1056.0;696.0;1144.0;1044.0;1404.0;1268.0;1068.0;1404.0;1404.0;1168.0;1404.0;1504.0;1439.0;1404.0;1156.0;1256.0;1056.0;1168.0;1156.0;1044.0;1044.0;1144.0;1256.0;1056.0;1651.0;1044.0;1056.0;696.0;696.0;808.0;1068.0;796.0 2 39.0233:[C][C][C];41.0369:[C]([C])[C];43.0169:O([C])[C];57.032:[C]([C])O[C];65.0382:[C]1[C][C][C][C]1;67.0543:[C]1[C][C][C][C]1;68.0265:C([C]=O)(=[C])[C];71.0491:[C]([C]=O)[C][C];79.0203:C([C]=O)(=[C])[C][C];81.0692:[C]1[C][C]([C])[C][C]1;83.0125:[C]([C]=O)=[C]O[C];83.0853:[C]1[C][C]([C])[C][C]1;84.0169:[C]=[C]O[C]O[C];85.0279:[C]=[C]O[C]O[C];85.0642:[C]([C])[C][C]O[C];91.0547:[C]1[C][C]([C])[C]([C]1)[C];93.071:[C]1[C][C]([C])[C]([C]1)[C];94.0423:C([C]=O)(=[C])[C]([C])[C];95.0491:C([C]=O)(=[C])[C]([C])[C];95.0855:[C]1[C][C]([C])[C]([C]1)[C];97.0283:C([C]=O)(=[C][O])[C][C];97.0657:[C]([C])[C]([C])[C]O[C];99.0416:[C]([C])=[C]O[C]O[C];99.0807:[C]([C])([C])[C][C]O[C];101.0239:[C]([C]=O)=[C]O[C][O];105.0686:[C]1[C][C]([C])[C][C]1[C]=[C];107.086:[C]1[C][C]([C])[C][C]1[C]=[C];109.0643:[C]1[C][C]([C])[C]([C]1)[C][O];109.1015:[C]1[C][C]([C])[C][C]1[C]=[C];111.0438:[C]1=[C]O[C]([C][C]1)O[C];112.0516:[C]1=[C]O[C]([C][C]1)O[C];113.0599:[C]1=[C]O[C]([C][C]1)O[C];119.0483:[C]1[C][C][C][C]1C([C]=O)=[C];121.0764:[C]1[C][C][C][C]1C([C]=O)=[C];123.1171:[C]1[C][C]([C])[C][C]1C([C])=[C];127.0393:[C]([C]=O)=[C]O[C]([C])O[C];137.0585:[C]1[C][C][C][C]1C([C]=O)=[C][O];140.046:C1([C]=O)=[C]O[C]([C][C]1)O[C];141.0528:C1([C]=O)=[C]O[C]([C][C]1)O[C];141.0907:[C]1[C][C]([C])[C]([C]1)[C](O[C])[O];151.112:[C]1[C][C]([C])[C]([C]1[C]=[C])[C]O[C];153.0556:C1([C]=O)=[C]O[C]([C][C]1[C])O[C];154.0735:C1([C]=O)=[C]O[C]([C][C]1[C])O[C];164.0433:[C]1[C][C][C]2[C]1C([C]=O)=[C]O[C]2[O];169.1238:[C]1[C][C]([C])[C]2[C]1[C]=[C]O[C]2O[C];170.1277:[C]1[C][C]([C])[C]([C]1[C][C])[C](O[C])[O] 196.109944372 CNP0191949 C11H16O3 39.0233:[C3H5-2H]+;41.0369:[C3H6-H]+;43.0169:[C2H4O-H]+;57.032:[C3H5O]+;65.0382:[C5H7-2H]+;67.0543:[C5H7]+;68.0265:[C4H3O]+H+;71.0491:[C4H4O+2H]+H+;79.0203:[C5H4O-H]+;81.0692:[C6H10-H]+;83.0125:[C4H2O2]+H+;83.0853:[C6H10]+H+;84.0169:[C4H5O2-H]+;85.0279:[C4H5O2]+;85.0642:[C5H9O]+;91.0547:[C7H9-2H]+;93.071:[C7H9]+;94.0423:[C6H6O]+;95.0491:[C6H6O]+H+;95.0855:[C7H9+H]+H+;97.0283:[C5H5O2]+;97.0657:[C6H10O-H]+;99.0416:[C5H6O2]+H+;99.0807:[C6H11O]+;101.0239:[C4H3O3+H]+H+;105.0686:[C8H11-2H]+;107.086:[C8H11]+;109.0643:[C7H10O-H]+;109.1015:[C8H11+H]+H+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H7O2+H]+H+;119.0483:[C8H9O-2H]+;121.0764:[C8H9O]+;123.1171:[C9H12+2H]+H+;127.0393:[C6H7O3]+;137.0585:[C8H9O2]+;140.046:[C7H8O3]+;141.0528:[C7H8O3]+H+;141.0907:[C8H14O2-H]+;151.112:[C10H15O]+;153.0556:[C8H10O3-H]+;154.0735:[C8H10O3]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H15O2+H]+H+;170.1277:[C10H15O2+2H]+H+ UHFFFAOYSA CKLJWMXFSCHRER 585.1120139875782 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;105.0686_57.2;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;123.1171_118.1;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 46 74 87370 87370_CNP0191949 0.9363766477902373
0.8677728387301327 InChI=1S/C11H16O3/c1-8(2)6-5-7-11(4)9(3)13-10(12)14-11/h6H,3,5,7H2,1-2,4H3 612.0;796.0;696.0;708.0;896.0;1056.0;720.0;1268.0;820.0;796.0;1168.0;1056.0;1268.0;1068.0;1256.0;348.0;1156.0;1056.0;1168.0;1256.0;1268.0;1056.0;1068.0;1068.0;1056.0;1168.0;896.0;1256.0;808.0;1068.0;1068.0;1068.0;1168.0;348.0;1256.0;448.0;348.0;1156.0;820.0;712.0 2 39.0233:[C]([C])=[C];41.0369:[C]([C])=[C];43.0169:[C](=[C])[O];57.032:[C]([C])([C])[O];65.0382:[C](=[C])[C]([C])[C];67.0543:[C]([C][C])=[C][C];68.0265:[C](=[C])[C]([C])[O];71.0491:[C]([C])[C]([C])[O];79.0529:[C]([C])[C]([C])[C]=[C];81.0692:[C]([C])[C]([C])[C]=[C];83.0125:[C]([C])([C])O[C]=O;83.0853:[C]([C][C])=C([C])[C];84.0169:[C]([C])([C])O[C]=O;85.0279:[C]([C])([C])O[C]=O;85.0642:[C](=[C])C([C])([C])[O];93.071:[C]([C][C][C][C])=[C][C];95.0491:[C]([C])C([C])([C]=[C])[O];95.0855:[C]([C][C][C][C])=[C][C];97.0283:[C](=[C])[C]([C])O[C]=O;97.0657:[C]([C])C([C])([C]=[C])[O];99.0416:[C]([C])[C]([C])O[C]=O;99.0807:[C]([C])C([C])([C]=[C])[O];101.0239:C1(=[C])[C]OC(=O)O1;109.0643:[C]([C][C][C]([C])[O])=[C][C];109.1015:[C]([C][C][C][C])=C([C])[C];111.0438:[C](=[C])C([C])([C])O[C]=O;112.0516:[C](=[C])C([C])([C])O[C]=O;113.0599:[C]([C])C([C])(C(=[C])[O])[O];123.1171:[C]([C][C][C]([C])[C]=[C])=[C][C];127.0393:C1(=[C])C([C])([C])OC(=O)O1;137.0585:[C]([C][C][C]([C])O[C]=O)=[C][C];140.046:[C]([C])C1([C])C(=[C])OC(=O)O1;141.0528:[C]([C])C1([C])C(=[C])OC(=O)O1;141.0907:[C]([C][C][C]([C])O[C]=O)=[C][C];151.112:[C]([C][C]C([C])([C]=[C])[O])=C([C])[C];153.0556:[C][C][C]C1([C])C(=[C])OC(=O)O1;154.0735:[C][C][C]C1([C])C(=[C])OC(=O)O1;164.0433:[C]([C][C]C1([C])C(=[C])OC(=O)O1)=[C];169.1238:[C]([C][C]C([C])(C(=[C])[O])[O])=C([C])[C];170.1277:[C]([C][C]C([C])(C(=[C])[O])[O])=C([C])[C] 196.109944372 CNP0361838 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H4]+H+;43.0169:[C2H2O]+H+;57.032:[C3H5O]+;65.0382:[C5H7-2H]+;67.0543:[C5H8-H]+;68.0265:[C4H5O-H]+;71.0491:[C4H7O]+;79.0529:[C6H9-2H]+;81.0692:[C6H9]+;83.0125:[C4H5O2-2H]+;83.0853:[C6H11]+;84.0169:[C4H5O2-H]+;85.0279:[C4H5O2]+;85.0642:[C5H7O+H]+H+;93.071:[C7H11-2H]+;95.0491:[C6H9O-2H]+;95.0855:[C7H11]+;97.0283:[C5H5O2]+;97.0657:[C6H9O]+;99.0416:[C5H7O2]+;99.0807:[C6H9O+H]+H+;101.0239:[C4H2O3+2H]+H+;109.0643:[C7H11O-2H]+;109.1015:[C8H14-H]+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H9O2]+;123.1171:[C9H13+H]+H+;127.0393:[C6H7O3]+;137.0585:[C8H11O2-2H]+;140.046:[C7H9O3-H]+;141.0528:[C7H9O3]+;141.0907:[C8H11O2+H]+H+;151.112:[C10H16O-H]+;153.0556:[C8H10O3-H]+;154.0735:[C8H10O3]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA SEUNOWVNFRLGOA 582.416548209762 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;93.071_62.7;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;123.1171_118.1;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 40 74 87370 87370_CNP0361838 0.9337157455924902
0.8522145903323531 InChI=1S/C11H16O3/c1-3-5-7-9(8-12)11(14)10(13)6-4-2/h3-8,10-11,13-14H,1-2H3 448.0;960.0;348.0;960.0;896.0;696.0;448.0;796.0;696.0;960.0;348.0;796.0;1091.0;1191.0;796.0;696.0;696.0;808.0;448.0;348.0;960.0;448.0;1060.0;896.0;960.0;808.0;908.0;696.0;796.0;896.0;960.0;708.0;696.0;696.0;1060.0;808.0;960.0 2 39.0233:[C](=[C])[C];41.0369:[C]([C])=[C];43.0169:[C]([C])[O];57.032:[C](=[C])[C][O];65.0382:[C]([C])=[C][C]=[C];67.0543:[C]([C])=[C][C]=[C];68.0265:[C]([C])=[C][C]=O;71.0491:[C]([C])=[C][C][O];79.0203:[C](=[C])[C]=[C][C]=O;79.0529:[C]([C])=[C][C]=[C][C];81.0692:[C]([C])=[C][C]=[C][C];83.0125:C(=[C])([C]=O)[C][O];84.0169:C(=[C])([C]=O)[C][O];85.0279:C(=[C])([C]=O)[C][O];85.0642:[C]([C])=[C][C][C][O];94.0423:[C]([C])=[C][C]=[C][C]=O;95.0491:[C]([C])=[C][C]=[C][C]=O;97.0283:[C]([C])=C([C]=O)[C][O];97.0657:[C]([C])=[C][C]=[C][C]=O;99.0416:[C]([C])=C([C]=O)[C][O];99.0807:[C]([C])=[C][C]=[C][C][O];101.0239:[C]([C]=O)[C]([C][O])[O];105.045:[C]([C])=[C][C]=C([C]=O)[C];109.0643:[C]([C])=[C][C]=C([C]=O)[C];111.0438:[C](=[C])[C]=C([C]=O)[C][O];112.0516:[C](=[C])[C]=C([C]=O)[C][O];113.0599:[C](=[C])[C]=C([C]=O)[C][O];127.0393:[C](=[C])[C]([C]([C][C]=O)[O])[O];137.0585:[C]([C])=[C][C][C](C(=[C])[C]=O)[O];140.046:[C](=[C])[C]=C([C]=O)[C]([C][O])[O];141.0528:[C](=[C])[C]=C([C]=O)[C]([C][O])[O];141.0907:[C]([C])=[C][C]([C]([C]=[C][C])[O])[O];151.112:[C]([C])=[C][C]=[C][C]([C][C]=[C][C])[O];153.0556:[C](=[C])[C]=C([C]=O)[C]([C]([C])[O])[O];154.0735:[C]([C])=[C][C]([C](C(=[C])[C]=O)[O])[O];164.0433:[C](=[C])[C]=C([C]=O)[C]([C]([C]=[C])[O])[O];169.1238:[C]([C])=[C][C]=[C][C]([C]([C]=[C][C])[O])[O] 196.109944372 CNP0227073 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H5]+;43.0169:[C2H3O]+;57.032:[C3H4O]+H+;65.0382:[C5H6-H]+;67.0543:[C5H6]+H+;68.0265:[C4H3O]+H+;71.0491:[C4H7O]+;79.0203:[C5H4O-H]+;79.0529:[C6H7]+;81.0692:[C6H7+H]+H+;83.0125:[C4H4O2-H]+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H7O+H]+H+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;97.0283:[C5H5O2]+;97.0657:[C6H7O+H]+H+;99.0416:[C5H5O2+H]+H+;99.0807:[C6H8O+2H]+H+;101.0239:[C4H5O3]+;105.045:[C7H6O-H]+;109.0643:[C7H6O+2H]+H+;111.0438:[C6H6O2]+H+;112.0516:[C6H6O2+H]+H+;113.0599:[C6H6O2+2H]+H+;127.0393:[C6H7O3]+;137.0585:[C8H9O2]+;140.046:[C7H8O3]+;141.0528:[C7H8O3]+H+;141.0907:[C8H11O2+H]+H+;151.112:[C10H13O+H]+H+;153.0556:[C8H9O3]+;154.0735:[C8H11O3-H]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H15O2+H]+H+ UHFFFAOYSA VPDVLNNSGPCYGT 571.9744360306289 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;84.0169_37.2;85.0279_145.3;85.0642_42.7;94.0423_48.1;95.0491_281.5;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;105.045_79.0;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6 37 74 87370 87370_CNP0227073 0.9257911370484799
0.8431526008920496 InChI=1S/C11H16O3/c1-6(2)3-4-7-5-8(12)10-11(14-10)9(7)13/h3,5,8-13H,4H2,1-2H3 612.0;796.0;696.0;696.0;896.0;1144.0;1408.0;1780.0;1308.0;1880.0;1144.0;1144.0;1044.0;960.0;1156.0;1060.0;1056.0;960.0;1508.0;1420.0;796.0;1508.0;1408.0;696.0;1044.0;1308.0;1044.0;1508.0;796.0;1156.0;1056.0;1156.0;1044.0;808.0;908.0;1144.0;348.0;972.0;448.0;348.0;1144.0;1416.0;712.0 2 39.0233:[C]([C])=[C];41.0369:[C]([C])=[C];43.0169:[C]1[C]O1;57.032:[C](=[C])[C][O];65.0382:[C]([C]=[C][C])[C];67.0543:[C]([C]=[C][C])[C];68.0265:C([C])(=[C])[C][O];71.0491:C([C])(=[C])[C][O];79.0529:[C]([C]=[C][C])[C]=[C];81.0692:[C]([C]=C([C])[C])[C];83.0125:[C]1([C])[C]([C][O])O1;83.0853:[C]([C]=C([C])[C])[C];84.0169:[C]1([C])[C]([C][O])O1;85.0279:[C]([C])([C]1[C]O1)[O];85.0642:[C]([C])C(=[C])[C][O];91.0547:[C]([C]=C([C])[C])[C][C];93.071:[C]([C]=C([C])[C])[C]=[C];94.0423:[C]([C]=[C][C])[C][C][O];95.0491:[C]([C]=[C][C])[C][C][O];95.0855:[C]([C]=C([C])[C])[C]=[C];97.0283:[C](=[C])[C]([C]1[C]O1)[O];97.0657:[C]([C]=[C][C])[C][C][O];99.0416:C([C])(=[C][C][O])[C][O];99.0807:[C]([C]=[C][C])[C][C][O];101.0239:[C]1([C][O])[C]([C][O])O1;104.062:[C]([C]=C([C])[C])C(=[C])[C];105.0686:[C]([C]=C([C])[C])C(=[C])[C];107.086:[C]([C]=C([C])[C])C(=[C])[C];109.0643:[C]([C]=[C][C])C(=[C])[C][O];111.0438:[C]1=[C][C][C]2[C]([C]1[O])O2;112.0516:[C]1=[C][C][C]2[C]([C]1[O])O2;113.0599:C([C])(=[C])[C]([C]1[C]O1)[O];127.0393:[C]1=[C][C]([C]2[C]([C]1[O])O2)[O];137.0585:[C]([C])C1=[C][C][C]2[C]([C]1[O])O2;140.046:C1([C])=[C][C]([C]2[C]([C]1[O])O2)[O];141.0528:C1([C])=[C][C]([C]2[C]([C]1[O])O2)[O];141.0907:[C]([C]=[C][C])C(=[C][C][O])[C][O];151.112:[C]([C]=C([C])[C])C(=[C])[C]([C][C])[O];153.0556:[C]([C])C1=[C][C]([C]2[C]([C]1[O])O2)[O];154.0735:[C]([C])C1=[C][C]([C]2[C]([C]1[O])O2)[O];164.0433:[C]([C]=[C])C1=[C][C]([C]2[C]([C]1[O])O2)[O];169.1238:[C]([C]=C([C])[C])[C][C]([C][C][C][O])[O];170.1277:[C]([C]=C([C])[C])[C][C]([C][C][C][O])[O] 196.109944372 CNP0418423 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H4]+H+;43.0169:[C2H2O]+H+;57.032:[C3H3O+H]+H+;65.0382:[C5H6-H]+;67.0543:[C5H6]+H+;68.0265:[C4H5O-H]+;71.0491:[C4H5O+H]+H+;79.0529:[C6H7]+;81.0692:[C6H9]+;83.0125:[C4H4O2-H]+;83.0853:[C6H9+H]+H+;84.0169:[C4H4O2]+;85.0279:[C4H5O2]+;85.0642:[C5H6O+2H]+H+;91.0547:[C7H8-H]+;93.071:[C7H10-H]+;94.0423:[C6H8O-2H]+;95.0491:[C6H8O-H]+;95.0855:[C7H10]+H+;97.0283:[C5H5O2]+;97.0657:[C6H8O]+H+;99.0416:[C5H7O2]+;99.0807:[C6H8O+2H]+H+;101.0239:[C4H6O3-H]+;104.062:[C8H9-H]+;105.0686:[C8H9]+;107.086:[C8H9+H]+H+;109.0643:[C7H9O]+;111.0438:[C6H5O2+H]+H+;112.0516:[C6H5O2+2H]+H+;113.0599:[C6H7O2+H]+H+;127.0393:[C6H7O3]+;137.0585:[C8H8O2]+H+;140.046:[C7H9O3-H]+;141.0528:[C7H9O3]+;141.0907:[C8H11O2+H]+H+;151.112:[C10H14O]+H+;153.0556:[C8H10O3-H]+;154.0735:[C8H10O3]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H15O2+H]+H+;170.1277:[C10H15O2+2H]+H+ UHFFFAOYSA XNQYNBDARWOHSB 565.8923689571096 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;104.062_30.9;105.0686_57.2;107.086_40.0;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 43 74 87370 87370_CNP0418423 0.9236740602495175
0.8418150470015874 InChI=1S/C11H16O3/c1-4-9-6-5-8(10(12)14-9)7-11(2,3)13/h5-6,13H,4,7H2,1-3H3 796.0;908.0;708.0;796.0;896.0;796.0;708.0;1520.0;972.0;808.0;1056.0;708.0;1420.0;1056.0;1056.0;1044.0;1256.0;1044.0;960.0;960.0;1256.0;1056.0;1156.0;1056.0;1156.0;796.0;796.0;696.0;696.0;1268.0;1056.0;896.0;960.0;972.0;1268.0;1068.0;1056.0;1168.0;348.0;1320.0;808.0;1072.0;808.0;696.0 2 39.0233:[C]([C])[C];41.0369:[C]([C])[C];43.0169:[C]([C])[O];57.032:[C]([C])([C])[O];65.0382:[c][C][C]([C])[C];67.0543:[C]([C])[c][c][c];68.0265:c([c])([C])c=O;71.0491:[C]([C])c([c])o;79.0203:[c][c]c([C])c=O;79.0529:[C]([C])[c][c][c][c];81.0692:[c]([c])[C][C]([C])[C];83.0125:c([C])([c])oc=O;83.0853:[c]([c])[C][C]([C])[C];84.0169:c([C])([c])oc=O;85.0279:[C]([C])[c]oc=O;85.0642:[c][C]C([C])([C])[O];91.0547:[C]([C])[c][c][c][c][C];93.071:[C]([C])[c][c][c][c][C];94.0423:[C]([C])c([c][c][c])o;95.0491:[C]([C])c([c][c][c])o;95.0855:[C]([C])[c][c][c][c][C];97.0283:[C]([C])c([c])oc=O;97.0657:[c]([c])[C]C([C])([C])[O];99.0416:[C]([C])c([c])oc=O;99.0807:[c]([c])[C]C([C])([C])[O];105.045:[C]([C])[c][c][c][c]c=O;109.0643:[C]([C])c([c][c][c][C])o;111.0438:[c]1[c][c]c(=O)oc1[C];112.0516:[C]([C])c([c][c])oc=O;113.0599:[c]([C]C([C])([C])[O])c=O;119.0483:[C]([C])[c][c][c]c([C])c=O;121.0764:[C]([C])[c][c][c]c([C])c=O;127.0393:c([c])([C][C]([C])[O])c(=O)o;133.1003:[C]([C])[c][c][c][c][C][C]([C])[C];137.0585:[C]([C])c1[c][c]c([C])c(=O)o1;140.046:[c][c]c([C][C]([C])[O])c(=O)o;141.0528:c([c])([C]C([C])([C])[O])c(=O)o;141.0907:[c][c]c([C]C([C])([C])[O])c=O;151.112:[C]([C])[c][c][c][c][C]C([C])([C])[O];153.0556:[c]1[c]c([C][C]([C])[O])c(=O)o[c]1;154.0735:[c]1[c]c([C][C]([C])[O])c(=O)o[c]1;164.0433:[c]1[c]c([C][C]([C])[O])c(=O)oc1[C];169.1238:[C]([C])c([c][c][c][C]C([C])([C])[O])o;170.1277:[C]([C])c([c][c][c][C]C([C])([C])[O])o 196.109944372 CNP0436192 C11H16O3 39.0233:[C3H5-2H]+;41.0369:[C3H5]+;43.0169:[C2H4O-H]+;57.032:[C3H6O-H]+;65.0382:[C5H7-2H]+;67.0543:[C5H7]+;68.0265:[C4H3O]+H+;71.0491:[C4H6O]+H+;79.0203:[C5H4O-H]+;79.0529:[C6H7]+;81.0692:[C6H8]+H+;83.0125:[C4H3O2]+;83.0853:[C6H8+2H]+H+;84.0169:[C4H3O2]+H+;85.0279:[C4H5O2]+;85.0642:[C5H9O]+;91.0547:[C7H9-2H]+;93.071:[C7H9]+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;95.0855:[C7H9+H]+H+;97.0283:[C5H6O2-H]+;97.0657:[C6H10O-H]+;99.0416:[C5H6O2]+H+;99.0807:[C6H10O]+H+;105.045:[C7H7O-2H]+;109.0643:[C7H9O]+;111.0438:[C6H4O2+2H]+H+;112.0516:[C6H7O2]+H+;113.0599:[C6H9O2]+;119.0483:[C8H9O-2H]+;121.0764:[C8H9O]+;127.0393:[C6H7O3]+;133.1003:[C10H14-H]+;137.0585:[C8H9O2]+;140.046:[C7H8O3]+;141.0528:[C7H10O3-H]+;141.0907:[C8H11O2+H]+H+;151.112:[C10H16O-H]+;153.0556:[C8H8O3]+H+;154.0735:[C8H8O3+H]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA YLTBUTSTBPLRGO 564.9946530052397 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;105.045_79.0;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 44 74 87370 87370_CNP0436192 0.9221033546939069
0.8397777783858408 InChI=1S/C11H16O3/c1-6(2)9-7(3)10(13-5)8(4)11(12)14-9/h6H,1-5H3 348.0;1056.0;1156.0;960.0;896.0;1072.0;708.0;1256.0;808.0;1056.0;1168.0;696.0;808.0;1044.0;708.0;1044.0;1144.0;1156.0;1532.0;1332.0;1332.0;1432.0;1432.0;808.0;808.0;708.0;708.0;1156.0;1056.0;1044.0;1044.0;1144.0;1268.0;1308.0;1068.0;796.0;896.0;972.0;808.0;348.0 2 39.0233:[c]([C])[c];41.0369:[c]([C])[c];43.0169:O([C])[c];57.032:[c]([C])c=O;65.0382:[C]([C])[c][c][C];67.0543:[C]([C])[c][c][C];68.0265:c([C])([c])c=O;71.0491:[c]([C])[c]O[C];81.0692:[C]([C])([C])[c][c][C];83.0125:[c]([C])[c]oc=O;83.0853:[C]([C])([C])[c][c][C];84.0169:[c]([C])[c]oc=O;85.0279:[c]([C])[c]oc=O;85.0642:[C]([C])c([c][C])o;91.0547:[C]([C])([C])[c]c([C])[c];93.071:[C]([C])([C])[c]c([C])[c];94.0423:[c]([C])[c]c([C])c=O;95.0491:[c]([C])[c]c([C])c=O;95.0855:[C]([C])([C])[c]c([C])[c];97.0283:c([C])([c]O[C])c=O;97.0657:[C]([C])([C])c([c][C])o;99.0416:c([C])([c]O[C])c=O;99.0807:[C]([C])([C])c([c][C])o;101.0239:[c]([c]c(=O)o)O[C];109.0643:c([C])([c])c([c][C])O[C];111.0438:[C]([C])c([c][C])oc=O;112.0516:[C]([C])c([c][C])oc=O;113.0599:[C]([C])c([c][C])oc=O;123.1171:[C]([C])([C])[c]c([C])[c][c][C];127.0393:c([C])([c]O[C])c(=O)o[c];137.0585:c([C])([c])c(c([C])c=O)O[C];140.046:c1([C])c([c][c]oc1=O)O[C];141.0528:c1([C])c([c][c]oc1=O)O[C];141.0907:[C]([C])([C])c(c([C])[c]O[C])o;151.112:[C]([C])([C])[c]c([C])c([c][C])O[C];153.0556:c1([C])[c]oc(c([C])c1O[C])=O;154.0735:c1([C])[c]oc(c([C])c1O[C])=O;164.0433:c1([C])c([C])oc(c([C])c1O[C])=O;169.1238:[C]([C])([C])c(c([C])c([c][C])O[C])o;170.1277:[C]([C])([C])c(c([C])c([c][C])O[C])o 196.109944372 CNP0310661 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H3+H]+H+;43.0169:[C2H3O]+;57.032:[C3H3O+H]+H+;65.0382:[C5H7-2H]+;67.0543:[C5H7]+;68.0265:[C4H2O+H]+H+;71.0491:[C4H6O]+H+;81.0692:[C6H10-H]+;83.0125:[C4H3O2]+;83.0853:[C6H10]+H+;84.0169:[C4H3O2]+H+;85.0279:[C4H3O2+H]+H+;85.0642:[C5H7O+H]+H+;91.0547:[C7H9-2H]+;93.071:[C7H9]+;94.0423:[C6H5O]+H+;95.0491:[C6H5O+H]+H+;95.0855:[C7H9+H]+H+;97.0283:[C5H6O2-H]+;97.0657:[C6H10O-H]+;99.0416:[C5H6O2]+H+;99.0807:[C6H10O]+H+;101.0239:[C4H3O3+H]+H+;109.0643:[C7H9O]+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H7O2+H]+H+;123.1171:[C9H12+2H]+H+;127.0393:[C6H6O3]+H+;137.0585:[C8H9O2]+;140.046:[C7H6O3+H]+H+;141.0528:[C7H6O3+2H]+H+;141.0907:[C8H13O2]+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA YVMJSXQLTLADGF 563.6273148010438 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;123.1171_118.1;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 40 74 87370 87370_CNP0310661 0.921537590418203
0.8367611008337995 InChI=1S/C11H16O3/c1-3-5-7-9-10(12)8(6-4-2)11(13)14-9/h3,5,7-10,12H,1,4,6H2,2H3 712.0;348.0;612.0;1044.0;1044.0;808.0;708.0;708.0;808.0;1156.0;1044.0;1068.0;1268.0;1044.0;1044.0;1056.0;708.0;1068.0;808.0;1256.0;708.0;808.0;1056.0;696.0;1056.0;696.0;708.0;708.0;1256.0;696.0;1168.0;808.0;696.0;696.0;1056.0;808.0;348.0 2 39.0233:[C](=[C])[C];41.0369:[C](=[C])[C];43.0169:[C]([C])[O];57.032:[C]([C])[C][O];65.0382:[C](=[C])[C]=[C][C];67.0543:[C](=[C])[C]=[C][C];68.0265:[C]([C])[C][C]=O;71.0491:[C]([C])[C][C][O];79.0529:[C](=[C])[C]=[C][C][C];81.0692:[C](=[C])[C]=[C][C][C];83.0125:[C](=[C])[C]O[C]=O;84.0169:[C](=[C])[C]O[C]=O;85.0279:[C]([C])[C]C(=O)[O];85.0642:[C]([C])[C][C][C]=O;94.0423:[C](=[C])[C]=[C][C]([C])[O];95.0491:[C](=[C])[C]=[C][C][C][O];97.0283:[C]([C])[C]([C][O])[C]=O;97.0657:[C](=[C])[C]=[C][C][C][O];99.0416:[C]([C])[C][C]C(=O)[O];99.0807:[C]([C])[C][C][C]([C])[O];101.0239:[C]1([C]C(=O)O[C]1)[O];109.0643:[C](=[C])[C]=[C][C][C]([C])[O];111.0438:[C](=[C])[C]=[C][C]O[C]=O;112.0516:[C](=[C])[C]=[C][C]([C][O])[O];113.0599:[C](=[C])[C]=[C][C]([C][O])[O];121.0764:[C](=[C])[C]=[C][C][C]([C][C])[O];127.0393:[C](=[C])[C]1[C]([C]C(=O)O1)[O];133.1003:[C](=[C])[C]=[C][C][C][C][C][C][C];137.0585:[C](=[C])[C]=[C][C]1[C][C]C(=O)O1;140.046:[C](=[C])[C]=[C][C]([C][O])O[C]=O;141.0528:[C](=[C])[C]=[C][C]([C][O])O[C]=O;141.0907:[C]([C])[C][C][C]([C]([C]=[C])[O])[O];151.112:[C](=[C])[C]=[C][C][C]([C][C][C][C])[O];153.0556:[C](=[C])[C]=[C][C]1[C]([C]C(=O)O1)[O];154.0735:[C](=[C])[C]=[C][C]1[C]([C]C(=O)O1)[O];169.1238:[C](=[C])[C]=[C][C]([C]([C][C][C][C])[O])[O];170.1277:[C](=[C])[C]=[C][C]([C]([C][C][C][C])[O])[O] 196.109944372 CNP0427980 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H4]+H+;43.0169:[C2H3O]+;57.032:[C3H5O]+;65.0382:[C5H6-H]+;67.0543:[C5H6]+H+;68.0265:[C4H5O-H]+;71.0491:[C4H7O]+;79.0529:[C6H6]+H+;81.0692:[C6H6+2H]+H+;83.0125:[C4H3O2]+;84.0169:[C4H3O2]+H+;85.0279:[C4H5O2]+;85.0642:[C5H8O]+H+;94.0423:[C6H6O]+;95.0491:[C6H8O-H]+;97.0283:[C5H7O2-2H]+;97.0657:[C6H8O]+H+;99.0416:[C5H8O2-H]+;99.0807:[C6H11O]+;101.0239:[C4H4O3]+H+;109.0643:[C7H9O]+;111.0438:[C6H6O2]+H+;112.0516:[C6H8O2]+;113.0599:[C6H8O2]+H+;121.0764:[C8H11O-2H]+;127.0393:[C6H6O3]+H+;133.1003:[C10H14-H]+;137.0585:[C8H7O2+H]+H+;140.046:[C7H8O3]+;141.0528:[C7H8O3]+H+;141.0907:[C8H13O2]+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA CLZDSPMLLVOAQE 561.6026340914092 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0529_49.0;81.0692_245.2;83.0125_999.0;84.0169_37.2;85.0279_145.3;85.0642_42.7;94.0423_48.1;95.0491_281.5;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;169.1238_172.6;170.1277_46.3 37 74 87370 87370_CNP0427980 0.922241976667132
0.832292876121588 InChI=1S/C11H16O3/c1-3-5-7-10(12)8-9(6-4-2)11(13)14/h3,5-7,10,12H,1,4,8H2,2H3,(H,13,14) 712.0;612.0;612.0;796.0;696.0;1555.0;708.0;696.0;896.0;696.0;908.0;708.0;808.0;796.0;696.0;696.0;448.0;708.0;708.0;796.0;348.0;348.0;448.0;960.0;960.0;448.0;348.0;896.0;696.0;796.0;708.0;972.0;696.0;696.0;1172.0;348.0;712.0 2 39.0233:[C](=[C])[C];41.0369:[C](=[C])[C];43.0169:[C]([C])[O];57.032:[C](=[C])[C][O];65.0382:[C](=[C])[C]=[C][C];67.0543:[C]([C])[C]=[C][C];68.0265:[C](=[C])[C]([C])[O];71.0491:[C](=[C])[C]([C])[O];79.0203:[C]([C])[C]=[C][C]=O;79.0529:[C](=[C])[C]=[C][C][C];81.0692:[C](=[C])[C]=[C][C][C];83.0125:[C]([C])=[C]C(=O)[O];84.0169:[C]([C])=[C]C(=O)[O];85.0279:[C]([C])=[C]C(=O)[O];85.0642:[C](=[C])[C]=[C][C][O];94.0423:[C]([C])[C]=C([C])[C]=O;95.0491:[C]([C])[C]=C([C])[C]=O;97.0283:[C]([C])=C([C])C(=O)[O];97.0657:[C](=[C])[C]=[C][C]([C])[O];99.0416:[C]([C])[C]=[C]C(=O)[O];99.0807:[C](=[C])[C]=[C][C]([C])[O];101.0239:[C]([C][C][O])C(=O)[O];109.0643:[C](=[C])[C]=[C][C]([C][C])[O];112.0516:[C]([C])[C]=C([C])C(=O)[O];113.0599:[C]([C])[C]=C([C])C(=O)[O];119.0483:[C](=[C])[C]=[C][C]([C][C]=[C])[O];121.0764:[C](=[C])[C]=[C][C]([C][C]=[C])[O];127.0393:[C]([C])=C([C][C][O])C(=O)[O];133.1003:[C](=[C])[C]=[C][C][C][C]=[C][C][C];137.0585:[C](=[C])[C]=[C][C][C][C]C(=O)[O];140.046:[C](=[C])[C]([C]C(=[C])C(=O)[O])[O];141.0528:[C](=[C])[C]([C]C(=[C])C(=O)[O])[O];141.0907:[C]([C])[C]=C([C][C][C])C(=O)[O];151.112:[C](=[C])[C]=[C][C]([C][C]=[C][C][C])[O];153.0556:[C](=[C])[C]=[C][C]([C][C]C(=O)[O])[O];154.0735:[C](=[C])[C]=[C][C]([C][C]C(=O)[O])[O];169.1238:[C]([C])[C]=C([C][C]([C]=[C][C])[O])[C][O] 196.109944372 CNP0287680 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H4]+H+;43.0169:[C2H4O-H]+;57.032:[C3H4O]+H+;65.0382:[C5H4]+H+;67.0543:[C5H6]+H+;68.0265:[C4H6O-2H]+;71.0491:[C4H6O]+H+;79.0203:[C5H5O-2H]+;79.0529:[C6H7]+;81.0692:[C6H7+H]+H+;83.0125:[C4H4O2-H]+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H7O+H]+H+;94.0423:[C6H6O]+;95.0491:[C6H6O]+H+;97.0283:[C5H6O2-H]+;97.0657:[C6H9O]+;99.0416:[C5H7O2]+;99.0807:[C6H9O+H]+H+;101.0239:[C4H5O3]+;109.0643:[C7H8O]+H+;112.0516:[C6H9O2-H]+;113.0599:[C6H9O2]+;119.0483:[C8H9O-2H]+;121.0764:[C8H9O]+;127.0393:[C6H8O3-H]+;133.1003:[C10H12]+H+;137.0585:[C8H8O2]+H+;140.046:[C7H8O3]+;141.0528:[C7H8O3]+H+;141.0907:[C8H10O2+2H]+H+;151.112:[C10H14O]+H+;153.0556:[C8H10O3-H]+;154.0735:[C8H10O3]+;169.1238:[C10H14O2+2H]+H+ UHFFFAOYSA SSSYMZDZKBTBDM 558.6037294272346 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;84.0169_37.2;85.0279_145.3;85.0642_42.7;94.0423_48.1;95.0491_281.5;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;109.0643_72.7;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;169.1238_172.6 37 74 87370 87370_CNP0287680 0.915953121354586
0.8215915117713082 InChI=1S/C11H16O3/c1-7(2)8-4-5-11(3)9(13-8)6-10(12)14-11/h8-9H,1,4-6H2,2-3H3 448.0;1056.0;348.0;708.0;896.0;1056.0;708.0;1256.0;808.0;808.0;1156.0;708.0;808.0;1056.0;708.0;1056.0;1044.0;708.0;1628.0;1256.0;808.0;808.0;708.0;708.0;1156.0;1256.0;1068.0;808.0;708.0;708.0;1256.0;808.0;1256.0;696.0;696.0;1068.0;808.0;1044.0 2 39.0233:[C](=[C])[C];41.0369:[C](=[C])[C];43.0169:[C]([C])=O;57.032:[C][C][C][O];65.0382:[C][C][C][C]=[C];67.0543:C(=[C])([C])[C][C];68.0265:[C](=[C])[C]([C])[O];71.0491:C(=[C])([C])[C][O];81.0692:[C][C][C]C(=[C])[C];83.0125:[C]1[C]C(=O)O[C]1;83.0853:[C][C][C]C(=[C])[C];84.0169:[C]1[C]C(=O)O[C]1;85.0279:C([C])(=O)O[C][C];85.0642:C(=[C])([C])[C]([C])[O];94.0423:[C]([C][C]=O)[C]([C])[C];95.0491:[C]1[C][C]O[C][C]1[C];97.0283:[C]1[C]C(=O)O[C]1[C];97.0657:[C][C][C](C(=[C])[C])[O];99.0416:[C]1[C]C(=O)O[C]1[C];99.0807:[C][C][C](C(=[C])[C])[O];101.0239:[C]1([C]C(=O)O[C]1)[O];109.0643:[C]1[C][C]O[C]([C])[C]1[C];109.1015:[C]([C][C]C(=[C])[C])[C][C];111.0438:[C]1[C]C(=O)OC1([C])[C];112.0516:[C]1[C]C(=O)OC1([C])[C];113.0599:[C]1[C]C(=O)OC1([C])[C];121.0764:[C]1[C][C]([C]=[C])O[C][C]1[C];127.0393:[C]1([C]C(=O)OC1([C])[C])[O];137.0585:[C]1[C][C]([C]=[C])O[C]C1([C])[O];140.046:[C]1[C][C]O[C]2[C]C(=O)O[C]12;141.0528:[C]1[C][C]O[C]2[C]C(=O)O[C]12;141.0907:[C]([C][C](C(=[C])[C])[O])[C]([C])[O];151.112:[C]1[C][C](C(=[C])[C])O[C]([C])[C]1[C];153.0556:[C](=[C])[C]O[C]1[C]C(=O)O[C]1[C];154.0735:[C]1[C][C]O[C]2[C]C(=O)OC12[C];164.0433:[C]1[C][C]([C]=[C])O[C]2[C]C(=O)O[C]12;169.1238:[C]1[C][C](C(=[C])[C])O[C]([C])C1([C])[O];170.1277:[C]1[C][C](C(=[C])[C])O[C]([C])C1([C])[O] 196.109944372 CNP0272807 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H5]+;43.0169:[C2H2O]+H+;57.032:[C3H5O]+;65.0382:[C5H7-2H]+;67.0543:[C5H8-H]+;68.0265:[C4H5O-H]+;71.0491:[C4H6O]+H+;81.0692:[C6H10-H]+;83.0125:[C4H3O2]+;83.0853:[C6H10]+H+;84.0169:[C4H3O2]+H+;85.0279:[C4H5O2]+;85.0642:[C5H8O]+H+;94.0423:[C6H8O-2H]+;95.0491:[C6H9O-2H]+;97.0283:[C5H6O2-H]+;97.0657:[C6H10O-H]+;99.0416:[C5H6O2]+H+;99.0807:[C6H10O]+H+;101.0239:[C4H3O3+H]+H+;109.0643:[C7H11O-2H]+;109.1015:[C8H13]+;111.0438:[C6H8O2-H]+;112.0516:[C6H8O2]+;113.0599:[C6H8O2]+H+;121.0764:[C8H11O-2H]+;127.0393:[C6H8O3-H]+;137.0585:[C8H11O2-2H]+;140.046:[C7H8O3]+;141.0528:[C7H8O3]+H+;141.0907:[C8H13O2]+;151.112:[C10H16O-H]+;153.0556:[C8H9O3]+;154.0735:[C8H11O3-H]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA AULQLQUPDNVFNJ 551.4213754656315 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;94.0423_48.1;95.0491_281.5;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 38 74 87370 87370_CNP0272807 0.9133057819582248
0.8089959969357645 InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3 696.0;1156.0;796.0;796.0;896.0;796.0;708.0;808.0;1044.0;1044.0;1516.0;1592.0;1156.0;1144.0;1056.0;1244.0;1308.0;796.0;1416.0;1404.0;696.0;1408.0;1604.0;796.0;1868.0;1404.0;1668.0;696.0;796.0;1504.0;1516.0;1404.0;1144.0;1168.0;796.0;696.0;696.0;1320.0;808.0;796.0 2 39.0233:[C]([C])[C];41.0369:[C]([C])[C];43.0169:[C]([C])[O];57.032:[C]([C])([C])[O];67.0543:[C](=[C])[C]([C])[C];71.0491:[C]([C][C][C])[O];79.0203:[C](=[C][C]=O)[C][C];79.0529:[C](=[C])C([C])([C])[C];81.0692:[C]([C][C]([C])[C])[C];83.0125:[C]1=[C]C(=O)O[C]1;83.0853:[C]([C][C]([C])[C])[C];84.0169:[C]1=[C]C(=O)O[C]1;85.0279:C([C])(=O)O[C][C];85.0642:[C]([C][C]([C])[C])[O];94.0423:[C](=[C][C]=O)[C]([C])[C];95.0491:[C](=[C][C]=O)[C]([C])[C];97.0283:[C]1=[C]C(=O)O[C]1[C];97.0657:[C]([C]C([C])([C])[C])[O];99.0416:[C]([C])([C][C]([C])[O])[O];99.0807:[C]([C][C]([C])[C])([C])[O];107.086:C([C])([C])([C])[C][C]([C])[C];109.0643:[C](=[C][C]=O)C([C])([C])[C];109.1015:C([C])([C])([C])[C][C]([C])[C];111.0438:[C]1=[C]C(=O)OC1([C])[C];112.0516:[C]1=[C]C(=O)OC1([C])[C];113.0599:[C](=[C]C(=O)[O])[C]([C])[C];121.0764:C(=[C][C]=O)([C]([C])[C])[C][C];123.1171:C(=[C])(C([C])([C])[C])[C]([C])[C];127.0393:[C]([C][C]1[C]=[C]C(=O)O1)[O];133.1003:[C]1[C]C([C])([C])C(=[C])[C]([C])[C]1;137.0585:C1(=[C]C(=O)O[C]1[C])[C]([C])[C];140.046:[C]([C]C1([C])[C]=[C]C(=O)O1)[O];141.0528:[C]([C]C1([C])[C]=[C]C(=O)O1)[O];141.0907:[C]1([C][C]([C])[C]C([C])([C]1)[O])[O];151.112:[C]1([C]C([C])([C])C(=[C])[C]([C])[C]1)[O];153.0556:[C]([C])([C]C1([C])[C]=[C]C(=O)O1)[O];154.0735:[C]([C])([C]C1([C])[C]=[C]C(=O)O1)[O];164.0433:[C]1([C][C]C2=[C]C(=O)OC2([C])[C]1)[O];169.1238:[C]1([C]C([C])([C])C(=[C])C([C])([C]1)[O])[O];170.1277:[C]1([C]C([C])([C])C(=[C])C([C])([C]1)[O])[O] 196.109944372 CNP0245641 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H6-H]+;43.0169:[C2H4O-H]+;57.032:[C3H6O-H]+;67.0543:[C5H7]+;71.0491:[C4H7O]+;79.0203:[C5H4O-H]+;79.0529:[C6H9-2H]+;81.0692:[C6H10-H]+;83.0125:[C4HO2+H]+H+;83.0853:[C6H10]+H+;84.0169:[C4HO2+2H]+H+;85.0279:[C4H4O2]+H+;85.0642:[C5H10O-H]+;94.0423:[C6H6O]+;95.0491:[C6H7O]+;97.0283:[C5H4O2]+H+;97.0657:[C6H10O-H]+;99.0416:[C5H9O2-2H]+;99.0807:[C6H12O-H]+;107.086:[C8H13-2H]+;109.0643:[C7H9O]+;109.1015:[C8H13]+;111.0438:[C6H6O2]+H+;112.0516:[C6H6O2+H]+H+;113.0599:[C6H7O2+H]+H+;121.0764:[C8H10O-H]+;123.1171:[C9H14]+H+;127.0393:[C6H5O3+H]+H+;133.1003:[C10H14-H]+;137.0585:[C8H10O2-H]+;140.046:[C7H8O3]+;141.0528:[C7H8O3]+H+;141.0907:[C8H12O2]+H+;151.112:[C10H16O-H]+;153.0556:[C8H10O3-H]+;154.0735:[C8H10O3]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA XEVQXKKKAVVSMW 542.9677388155409 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;67.0543_90.8;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;94.0423_48.1;95.0491_281.5;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;123.1171_118.1;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 40 74 87370 87370_CNP0245641 0.9072724825619766
0.8044493499496507 InChI=1S/C11H16O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-4,7,9H,5-6,8H2,1-2H3 348.0;1355.0;808.0;708.0;896.0;708.0;1455.0;1803.0;1703.0;2167.0;348.0;1672.0;1915.0;1834.0;1934.0;1815.0;896.0;796.0;1091.0;448.0;348.0;1584.0;448.0;796.0;1091.0;1715.0;1303.0;1203.0;1584.0;896.0;796.0;1572.0;1091.0;360.0;460.0;1355.0;2098.0;348.0 2 39.0233:[c][c][c];41.0369:[C]([C])[C];43.0169:[C]([C])=O;57.032:[C]([C])[C]=O;65.0382:[c]([c])[c][C][C];67.0543:[c]([c])[c][C][C];68.0265:[c]1[c][c]o[c]1;71.0491:[C][C][c]o[c];79.0203:[C]([C][c][c])[C]=O;79.0529:[c]([c][c])[c][C][C];81.0692:[c]([c][c])[c][C][C];83.0125:[C]([C][c]o)[C]=O;84.0169:[C]([C])[C]O[C]=O;85.0279:[C]([C])[C]O[C]=O;85.0642:[C]([C])([C])[C]O[C];94.0423:[c]1[c][c]oc1[C][C];95.0491:[c]1[c][c]oc1[C][C];97.0283:[C]([C][c]o[c])[C]=O;97.0657:[c]1[c][c]oc1[C][C];99.0416:[C]([C])[C]OC([C])=O;99.0807:[C]([C])([C])[C]O[C][C];101.0239:[C]([C][c]o)C(=O)[O];105.045:[c]1[c][c]oc1[C][C][C];109.0643:[c]1[c][c]oc1[C][C][C];111.0438:[C]([C]c([c])o[c])[C]=O;112.0516:[C]([C])C(=O)O[C][C][C];113.0599:[C]([C])C(=O)O[C][C][C];127.0393:[C]([C][c]o[c])C(=O)O[C];137.0585:[c]1[c][c]oc1[C][C][C]O[C];140.046:[c]1[c][c]oc1[C][C]C(=O)[O];141.0528:[c]1[c][c]oc1[C][C]C(=O)[O];141.0907:[C]([C][c])C(=O)O[C][C]([C])[C];151.112:[c]([c])[c][C][C][C]O[C][C]([C])[C];153.0556:[c]1[c][c]oc1[C][C]C(=O)O[C];154.0735:[c]1[c][c]oc1[C][C]C(=O)O[C];164.0433:[c]1[c][c]oc1[C][C]C(=O)O[C][C];169.1238:[c]([c])[c][C][C]C(=O)O[C][C]([C])[C];170.1277:[C]([C]c([c])o[c])[C]O[C][C]([C])[C] 196.109944372 CNP0002779 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H6-H]+;43.0169:[C2H2O]+H+;57.032:[C3H4O]+H+;65.0382:[C5H6-H]+;67.0543:[C5H6]+H+;68.0265:[C4H3O]+H+;71.0491:[C4H5O+H]+H+;79.0203:[C5H5O-2H]+;79.0529:[C6H7]+;81.0692:[C6H7+H]+H+;83.0125:[C4H4O2-H]+;84.0169:[C4H6O2-2H]+;85.0279:[C4H6O2-H]+;85.0642:[C5H9O]+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;97.0283:[C5H5O2]+;97.0657:[C6H7O+H]+H+;99.0416:[C5H8O2-H]+;99.0807:[C6H11O]+;101.0239:[C4H4O3]+H+;105.045:[C7H7O-2H]+;109.0643:[C7H7O+H]+H+;111.0438:[C6H6O2]+H+;112.0516:[C6H10O2-2H]+;113.0599:[C6H10O2-H]+;127.0393:[C6H7O3]+;137.0585:[C8H9O2]+;140.046:[C7H7O3]+H+;141.0528:[C7H7O3+H]+H+;141.0907:[C8H13O2]+;151.112:[C10H15O]+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H15O2+H]+H+;170.1277:[C10H15O2+2H]+H+ UHFFFAOYSA SVDPTFHRRNUNRS 539.916200065543 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;84.0169_37.2;85.0279_145.3;85.0642_42.7;94.0423_48.1;95.0491_281.5;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;105.045_79.0;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 38 74 87370 87370_CNP0002779 0.9049541021084614
0.7973600639770035 InChI=1S/C11H16O3/c1-3-8(11(13)14-2)7-9-5-4-6-10(9)12/h5,8H,3-4,6-7H2,1-2H3 808.0;1044.0;796.0;696.0;908.0;696.0;696.0;1091.0;796.0;1044.0;808.0;808.0;1244.0;1091.0;1044.0;1144.0;896.0;796.0;808.0;1244.0;448.0;348.0;1044.0;1408.0;448.0;796.0;1091.0;1244.0;696.0;1044.0;1044.0;1044.0;1144.0;796.0;1191.0;1308.0;808.0;1044.0;1144.0;696.0;1303.0;708.0 2 39.0233:[C](=[C])[C];41.0369:[C]([C])[C];43.0169:[C]([C])=O;57.032:[C]([C])[C]=O;65.0382:[C]=1[C][C][C][C]1;67.0543:[C]([C][C])=[C][C];68.0265:[C]([C])[C][C]=O;71.0491:[C]([C])[C][C]=O;79.0203:C(=[C])([C])C([C])=O;79.0529:[C]=1[C][C][C]C1[C];81.0692:[C]([C])[C][C][C]=[C];83.0853:[C]([C])[C][C][C]=[C];84.0169:[C]([C])C(=O)O[C];85.0279:[C]([C])C(=O)O[C];85.0642:[C]([C])[C]([C])[C]=O;93.071:[C]([C])[C][C][C]=[C][C];94.0423:[C]=1[C][C]C(C1[C])=O;95.0491:[C]=1[C][C]C(C1[C])=O;95.0855:[C]([C])[C][C][C]=[C][C];97.0283:[C]([C][C])C(=O)O[C];97.0657:[C]=1[C][C]C(C1[C])=O;99.0416:[C]([C])([C])C(=O)O[C];99.0807:[C]([C])[C]([C])[C]O[C];107.086:[C]([C])[C][C][C]=[C][C][C];109.0643:[C]=1[C][C]C(C1[C][C])=O;109.1015:[C]([C])[C][C][C]=[C][C][C];111.0438:[C]([C][C]=[C])C(=O)O[C];112.0516:[C]([C][C]=[C])C(=O)O[C];113.0599:[C]([C][C]=[C])C(=O)O[C];121.0764:[C]=1[C][C]C(C1[C][C][C])=O;123.1171:[C]([C])[C][C]C1=[C][C][C][C]1;127.0393:[C]([C][C][C]=O)C(=O)O[C];137.0585:[C]=1[C][C]C(C1[C][C][C]=O)=O;140.046:[C]([C]C(=[C])[C]=O)C(=O)O[C];141.0528:[C]([C]C(=[C])[C]=O)C(=O)O[C];141.0907:[C]([C])[C]([C][C]=[C])C(=O)O[C];151.112:[C]([C])[C]([C]C1=[C][C][C][C]1)[C]=O;153.0556:[C]=1[C][C]C(C1[C][C]C(=O)[O])=O;154.0735:[C]=1[C][C]C(C1[C][C]C(=O)[O])=O;164.0433:[C]=1[C][C]C(C1[C][C]([C])C(=O)[O])=O;169.1238:[C]([C])[C]([C][C]=[C][C][C])C(=O)O[C];170.1277:[C]([C])[C]([C][C]=[C][C][C])C(=O)O[C] 196.109944372 CNP0283917 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H6-H]+;43.0169:[C2H2O]+H+;57.032:[C3H4O]+H+;65.0382:[C5H5]+;67.0543:[C5H7]+;68.0265:[C4H5O-H]+;71.0491:[C4H5O+H]+H+;79.0203:[C5H5O-2H]+;79.0529:[C6H7]+;81.0692:[C6H9]+;83.0853:[C6H9+H]+H+;84.0169:[C4H6O2-2H]+;85.0279:[C4H6O2-H]+;85.0642:[C5H7O+H]+H+;93.071:[C7H11-2H]+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;95.0855:[C7H11]+;97.0283:[C5H6O2-H]+;97.0657:[C6H7O+H]+H+;99.0416:[C5H8O2-H]+;99.0807:[C6H11O]+;107.086:[C8H13-2H]+;109.0643:[C7H8O]+H+;109.1015:[C8H13]+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H7O2+H]+H+;121.0764:[C8H10O-H]+;123.1171:[C9H13+H]+H+;127.0393:[C6H6O3]+H+;137.0585:[C8H7O2+H]+H+;140.046:[C7H7O3]+H+;141.0528:[C7H7O3+H]+H+;141.0907:[C8H12O2]+H+;151.112:[C10H12O+2H]+H+;153.0556:[C8H8O3]+H+;154.0735:[C8H8O3+H]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA VTXAJDXIODUZLG 535.1581374929656 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;123.1171_118.1;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 42 74 87370 87370_CNP0283917 0.8996856348711071
0.7805541646657529 InChI=1S/C11H16O3/c1-10(2)7-6-9(13)14-11(7,3)5-4-8(10)12/h4-5,7-8,12H,6H2,1-3H3 696.0;1156.0;796.0;708.0;896.0;696.0;708.0;1520.0;808.0;1320.0;1504.0;796.0;1156.0;1056.0;1044.0;1256.0;1044.0;1044.0;960.0;1780.0;1680.0;796.0;796.0;696.0;696.0;1416.0;960.0;960.0;1060.0;1256.0;1268.0;1392.0;1168.0;1156.0;1044.0;1044.0;696.0;808.0;796.0 2 39.0233:[C]=[C][C];41.0369:[C]([C])[C];43.0169:[C]([C])=O;57.032:[C]=[C][C][O];65.0382:[C]([C])[C]([C])[C];67.0543:[C]([C])[C]([C])[C];68.0265:[C](=[C])[C]([C])[O];71.0491:[C]([C])([C])[C][O];79.0529:[C]=[C][C][C]([C])[C];81.0692:[C]=[C][C][C]([C])[C];83.0125:[C]1[C]C(=O)O[C]1;83.0853:[C]=[C][C][C]([C])[C];84.0169:[C]1[C]C(=O)O[C]1;85.0279:C([C])(=O)O[C][C];85.0642:[C]([C])([C]([C])[C])[O];94.0423:[C]([C][C]=O)[C]([C])[C];95.0491:[C]([C][C]=O)[C]([C])[C];97.0283:[C]1[C]C(=O)O[C]1[C];97.0657:[C]=[C][C]([C]([C])[C])[O];99.0416:[C]1[C]C(=O)O[C]1[C];99.0807:[C]=[C][C]([C]([C])[C])[O];109.0643:[C](=[C])[C]([C])[C][C][C]=O;111.0438:[C]1[C]C(=O)OC1([C])[C];112.0516:[C]1[C]C(=O)OC1([C])[C];113.0599:[C]1[C]C(=O)OC1([C])[C];121.0764:[C]1=[C][C]([C]([C])[C][C]1[C])[O];123.1171:[C]1=[C][C]C([C])([C])[C][C]1[C];127.0393:[C](=[C][C][O])[C]([C])O[C]=O;133.1003:[C]1=[C][C]C([C])([C])[C]([C])[C]1[C];137.0585:[C](=[C][C])C1([C])[C][C]C(=O)O1;140.046:[C](=[C][C][O])[C]1[C][C]C(=O)O1;141.0528:[C](=[C][C][O])[C]([C])OC([C])=O;141.0907:[C]1([C]C(=O)O[C]1[C])[C]([C])[C];151.112:[C]1=[C][C](C([C])([C])[C]([C])[C]1[C])[O];153.0556:[C](=[C][C][O])C1([C])[C][C]C(=O)O1;154.0735:[C](=[C][C][O])C1([C])[C][C]C(=O)O1;164.0433:[C]1=[C][C]([C][C]2[C]C(=O)OC12[C])[O];169.1238:[C]1=[C][C](C([C])([C])[C]([C])C1([C])[O])[O];170.1277:[C]1=[C][C](C([C])([C])[C]([C])C1([C])[O])[O] 196.109944372 CNP0233782 C11H16O3 39.0233:[C3H+H]+H+;41.0369:[C3H6-H]+;43.0169:[C2H2O]+H+;57.032:[C3H4O]+H+;65.0382:[C5H7-2H]+;67.0543:[C5H7]+;68.0265:[C4H5O-H]+;71.0491:[C4H8O-H]+;79.0529:[C6H8-H]+;81.0692:[C6H8]+H+;83.0125:[C4H3O2]+;83.0853:[C6H8+2H]+H+;84.0169:[C4H3O2]+H+;85.0279:[C4H5O2]+;85.0642:[C5H9O]+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;97.0283:[C5H6O2-H]+;97.0657:[C6H10O-H]+;99.0416:[C5H6O2]+H+;99.0807:[C6H10O]+H+;109.0643:[C7H8O]+H+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H7O2+H]+H+;121.0764:[C8H11O-2H]+;123.1171:[C9H12+2H]+H+;127.0393:[C6H7O3]+;133.1003:[C10H14-H]+;137.0585:[C8H7O2+H]+H+;140.046:[C7H7O3]+H+;141.0528:[C7H9O3]+;141.0907:[C8H12O2]+H+;151.112:[C10H16O-H]+;153.0556:[C8H10O3-H]+;154.0735:[C8H10O3]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA QMPUENMENUQYLB 523.878648864648 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;94.0423_48.1;95.0491_281.5;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;123.1171_118.1;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 39 74 87370 87370_CNP0233782 0.892699782526965
0.7778718737686812 InChI=1S/C11H16O3/c1-6-4-11(2,3)8-7(9(6)12)5-14-10(8)13/h4,7-8,10,13H,5H2,1-3H3 796.0;696.0;696.0;1056.0;896.0;1060.0;696.0;1244.0;796.0;1044.0;696.0;1256.0;796.0;696.0;796.0;1056.0;1539.0;1144.0;1044.0;1044.0;1056.0;1144.0;1256.0;1320.0;1044.0;796.0;1056.0;1056.0;1044.0;1244.0;1044.0;1404.0;1308.0;1551.0;1056.0;1044.0;960.0;960.0;708.0;796.0 2 39.0233:[C]([C])=[C];41.0369:[C]([C])=[C];43.0169:O([C])[C];57.032:[C]([C])[C]=O;65.0382:[C]=[C][C]([C])[C];67.0543:[C]=[C][C]([C])[C];68.0265:C([C])(=[C])[C]=O;71.0491:[C]1[C]O[C][C]1;81.0692:[C]([C])=[C][C]([C])[C];83.0853:[C]([C])=[C][C]([C])[C];85.0279:[C]1[C]O[C]([C]1)[O];85.0642:[C]([C][C]([C])[C])[O];93.071:C([C])(=[C][C]([C])[C])[C];94.0423:[C](=[C][C]([C])[C])[C]=O;95.0491:[C](=[C][C]([C])[C])[C]=O;95.0855:[C]([C])=[C]C([C])([C])[C];97.0283:[C]1([C]O[C][C]1)[C]=O;97.0657:[C](=[C][C]([C])[C])[C]=O;99.0416:[C]1([C]O[C][C]1)[C]=O;99.0807:[C]([C]C([C])([C])[C])[O];101.0239:[C]([C]O[C][O])[C]=O;109.0643:C([C])(=[C][C]([C])[C])[C]=O;111.0438:C([C])(=[C])C([C][C][O])=O;112.0516:C([C])(=[C])C([C][C][O])=O;113.0599:[C]1[C]O[C]([C]1[C][C])[O];119.0483:[C]1=[C]C([C])([C])[C][C]C1=O;121.0764:[C]1=[C]C([C])([C])[C][C]C1=O;123.1171:[C]([C])=[C]C([C])([C])[C][C][C];127.0393:[C]1([C]O[C]([C]1)[O])C([C])=O;133.1003:C1([C])=[C]C([C])([C])[C][C]([C])[C]1;137.0585:C([C])(=[C])C([C]1[C]O[C][C]1)=O;140.046:[C](=[C])C([C]1[C]O[C]([C]1)[O])=O;141.0528:[C]([C])C([C]1[C]O[C]([C]1)[O])=O;141.0907:[C]1[C]O[C]([C]1C([C])([C])[C])[O];151.112:C1([C])=[C]C([C])([C])[C][C]([C])C1=O;153.0556:C([C])(=[C])C([C]1[C]O[C]([C]1)[O])=O;154.0735:C([C])(=[C])C([C]1[C]O[C]([C]1)[O])=O;164.0433:[C]1=[C][C]([C])[C]2[C]([C]O[C]2[O])C1=O;169.1238:[C]([C])=[C]C([C])([C])[C]1[C][C]O[C]1[O];170.1277:[C]([C])=[C]C([C])([C])[C]1[C][C]O[C]1[O] 196.109944372 CNP0414799 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H4]+H+;43.0169:[C2H2O]+H+;57.032:[C3H3O+H]+H+;65.0382:[C5H7-2H]+;67.0543:[C5H7]+;68.0265:[C4H4O]+;71.0491:[C4H4O+2H]+H+;81.0692:[C6H10-H]+;83.0853:[C6H10]+H+;85.0279:[C4H6O2-H]+;85.0642:[C5H9O]+;93.071:[C7H10-H]+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;95.0855:[C7H11]+;97.0283:[C5H4O2]+H+;97.0657:[C6H7O+H]+H+;99.0416:[C5H4O2+2H]+H+;99.0807:[C6H10O]+H+;101.0239:[C4H5O3]+;109.0643:[C7H10O-H]+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H9O2]+;119.0483:[C8H9O-2H]+;121.0764:[C8H9O]+;123.1171:[C9H14]+H+;127.0393:[C6H6O3]+H+;133.1003:[C10H14-H]+;137.0585:[C8H8O2]+H+;140.046:[C7H7O3]+H+;141.0528:[C7H9O3]+;141.0907:[C8H13O2]+;151.112:[C10H14O]+H+;153.0556:[C8H10O3-H]+;154.0735:[C8H10O3]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA GBYYWZSCZPZVLI 522.0783959230452 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;81.0692_245.2;83.0853_42.7;85.0279_145.3;85.0642_42.7;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;123.1171_118.1;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 40 74 87370 87370_CNP0414799 0.8907321036942484
0.76838995991965 InChI=1S/C11H16O3/c1-2-3-7-6-14-11-5-10(13)9(12)4-8(7)11/h6,9-10,12-13H,2-5H2,1H3 348.0;1672.0;1572.0;796.0;1056.0;1455.0;1455.0;1803.0;1244.0;1056.0;1044.0;2151.0;1572.0;2384.0;1672.0;2251.0;2151.0;1355.0;2282.0;2151.0;1044.0;1144.0;2051.0;1920.0;1572.0;1803.0;2251.0;2151.0;2382.0;1244.0;2282.0;2182.0;696.0;2382.0;1144.0;1244.0;1355.0;1244.0;796.0;2382.0;1455.0;808.0;1044.0;1144.0;1572.0;1815.0;348.0 2 39.0233:[C]([C])[c];41.0369:[C]([C])[c];43.0169:[C]([C])[O];57.032:[C]([C])[C][O];67.0543:[C]([C])[C][c][c];68.0265:[c]1[c]o[c][c]1;71.0491:[C]([C])[C]([C])[O];79.0203:c1([C])[c]o[c][c]1;79.0529:[C]([C])[C]c([c])[c];81.0692:[C]([C])[C][c][c][C];83.0125:[C]([C][c]o[c])[O];83.0853:[C]([C])[C][c][c][C];84.0169:[C]([C][c])([C][O])[O];85.0279:[C]([C][c])([C][O])[O];85.0642:[C]([C])[C][c][c]o;91.0547:[C]([C])[C]c([c])[c][c];93.071:[C]([C])[C]c([c])[c][C];94.0423:[C]([C])c1[c]o[c][c]1;95.0491:[C]([C])c1[c]o[c][c]1;95.0855:[C]([C])[C]c([c])[c][C];97.0283:[c]([C][C][O])[c]o[c];97.0657:[C]([C])[C][c][c]o[c];99.0416:[C]([C])([C]([C][c])[O])[O];99.0807:[C]([C])[C]c([c]o)[c];101.0239:[C]([C][c]o)([C][O])[O];104.062:[C]([C])[C]c([c])[c][c][C];105.045:[C]([C])c1[c]oc([C])[c]1;105.0686:[C]([C])[C]c([c])[c][c][C];107.086:[C]([C])[C]c([c])[c][c][C];109.0643:[C]([C])[C]c1[c]o[c][c]1;109.1015:[C]([C])[C]c([c])[c][c][C];111.0438:[c]1[c]oc([C][C][O])[c]1;112.0516:[c]1[c]oc([C][C][O])[c]1;113.0599:[c]1[C][C]([C]([C][c]1)[O])[O];119.0483:[C]([C])c1[c]oc([C])c1[C];121.0764:[C]([C])[C]c1[c]oc([C])[c]1;123.1171:[C]([C])[C]c([c])c([C])[c][C];127.0393:[c]1[C][C]([C]([C]c1o)[O])[O];137.0585:[c]1[c]oc2[C][C]([C][C]c12)[O];140.046:[c]1[c]oc([C][C]([C][O])[O])[c]1;141.0528:[c]1[c]oc([C][C]([C][O])[O])[c]1;141.0907:[C]([C])[C][c][c][C][C]([C][O])[O];151.112:[C]([C])[C][c]c1[C][C][C]([C][c]1)[O];153.0556:[c]1[c]oc2[C][C]([C]([C]c12)[O])[O];154.0735:[c]1[c]oc2[C][C]([C]([C]c12)[O])[O];169.1238:[C]([C])[C][c]c1[C][C]([C]([C][c]1)[O])[O];170.1277:[C]([C])[C]c([c])[c][C][C]([C]([C])[O])[O] 196.109944372 CNP0295185 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H4]+H+;43.0169:[C2H4O-H]+;57.032:[C3H4O]+H+;67.0543:[C5H8-H]+;68.0265:[C4HO+2H]+H+;71.0491:[C4H6O]+H+;79.0203:[C5H3O]+;79.0529:[C6H8-H]+;81.0692:[C6H9]+;83.0125:[C4H5O2-2H]+;83.0853:[C6H9+H]+H+;84.0169:[C4H6O2-2H]+;85.0279:[C4H6O2-H]+;85.0642:[C5H8O]+H+;91.0547:[C7H8-H]+;93.071:[C7H10-H]+;94.0423:[C6H5O]+H+;95.0491:[C6H5O+H]+H+;95.0855:[C7H10]+H+;97.0283:[C5H5O2]+;97.0657:[C6H8O]+H+;99.0416:[C5H8O2-H]+;99.0807:[C6H8O+2H]+H+;101.0239:[C4H6O3-H]+;104.062:[C8H10-2H]+;105.045:[C7H7O-2H]+;105.0686:[C8H10-H]+;107.086:[C8H10]+H+;109.0643:[C7H8O]+H+;109.1015:[C8H10+2H]+H+;111.0438:[C6H5O2+H]+H+;112.0516:[C6H5O2+2H]+H+;113.0599:[C6H8O2]+H+;119.0483:[C8H9O-2H]+;121.0764:[C8H10O-H]+;123.1171:[C9H12+2H]+H+;127.0393:[C6H8O3-H]+;137.0585:[C8H7O2+H]+H+;140.046:[C7H7O3]+H+;141.0528:[C7H7O3+H]+H+;141.0907:[C8H13O2]+;151.112:[C10H13O+H]+H+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;169.1238:[C10H15O2+H]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA MSYDKMYBOQUEDH 515.7144913527472 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;104.062_30.9;105.045_79.0;105.0686_57.2;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;123.1171_118.1;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;169.1238_172.6;170.1277_46.3 47 74 87370 87370_CNP0295185 0.8850676111094963
0.7664820419555033 InChI=1S/C11H16O3/c1-4-5-6-10(9(2)12)7-8-11(13)14-3/h6-8H,4-5H2,1-3H3 348.0;1160.0;960.0;348.0;896.0;1060.0;796.0;696.0;896.0;1160.0;1160.0;960.0;1060.0;448.0;348.0;896.0;796.0;696.0;696.0;696.0;960.0;696.0;1060.0;896.0;1455.0;696.0;1355.0;696.0;796.0;896.0;908.0;708.0;1191.0;1060.0;796.0;612.0;612.0;896.0;1303.0;348.0 2 39.0233:[C]([C])[C];41.0369:[C]([C])[C];43.0169:[C]([C])=O;57.032:C([C])([C])=O;67.0543:[C]([C])[C][C]=[C];68.0265:C([C])([C]=[C])=O;71.0491:C([C])([C]=[C])=O;79.0203:C([C])(C(=[C])[C])=O;79.0529:[C]([C])[C][C]=[C][C];81.0692:[C]([C])[C][C]=[C][C];83.0853:[C]([C])[C][C]=[C][C];84.0169:[C](=[C])C(=O)O[C];85.0279:[C](=[C])C(=O)O[C];85.0642:[C]([C])=[C]C([C])=O;93.071:[C]([C])[C][C]=[C][C]=[C];94.0423:[C]=[C]C(=[C])C([C])=O;95.0491:[C]=[C]C(=[C])C([C])=O;95.0855:[C]([C])[C][C]=[C][C]=[C];97.0283:[C](=[C][C])C(=O)O[C];97.0657:[C]([C])[C]=[C]C([C])=O;99.0416:[C](=[C][C])C(=O)O[C];99.0807:[C]([C])[C]=[C]C([C])=O;107.086:[C]([C])[C][C]=C([C])[C][C];109.0643:[C]([C])=C([C]=[C])C([C])=O;109.1015:[C]([C])[C][C]=C([C])[C][C];111.0438:[C](=[C][C]=[C])C(=O)O[C];112.0516:[C](=[C][C]=[C])C(=O)O[C];113.0599:[C](=[C][C]=[C])C(=O)O[C];119.0483:[C]([C])[C][C]=[C][C]=[C][C]=O;121.0764:[C]([C])[C][C]=[C][C]=[C][C]=O;123.1171:[C]([C])[C][C]=C([C]=[C])[C][C];127.0393:[C](=[C][C][C]=O)C(=O)O[C];137.0585:[C]([C])[C]=[C][C]=[C]C(=O)O[C];140.046:[C](=[C][C]C([C])=O)C(=O)O[C];141.0528:[C](=[C][C]C([C])=O)C(=O)O[C];141.0907:[C]([C])[C]=[C][C]=[C]C(=O)O[C];151.112:[C]([C])[C][C]=C([C]=[C][C]=O)[C][C];153.0556:[C](=[C]C(=[C])C([C])=O)C(=O)O[C];154.0735:[C](=[C]C(=[C])C([C])=O)C(=O)O[C];164.0433:[C]([C])[C]=C([C]=[C]C(=O)O[C])[C]=O 196.109944372 CNP0185061 C11H16O3 39.0233:[C3H5-2H]+;41.0369:[C3H5]+;43.0169:[C2H3O]+;57.032:[C3H3O+H]+H+;67.0543:[C5H8-H]+;68.0265:[C4H4O]+;71.0491:[C4H4O+2H]+H+;79.0203:[C5H5O-2H]+;79.0529:[C6H9-2H]+;81.0692:[C6H9]+;83.0853:[C6H9+H]+H+;84.0169:[C4H5O2-H]+;85.0279:[C4H5O2]+;85.0642:[C5H6O+2H]+H+;93.071:[C7H10-H]+;94.0423:[C6H6O]+;95.0491:[C6H6O]+H+;95.0855:[C7H10]+H+;97.0283:[C5H5O2]+;97.0657:[C6H8O]+H+;99.0416:[C5H5O2+H]+H+;99.0807:[C6H8O+2H]+H+;107.086:[C8H12-H]+;109.0643:[C7H8O]+H+;109.1015:[C8H12]+H+;111.0438:[C6H6O2]+H+;112.0516:[C6H6O2+H]+H+;113.0599:[C6H6O2+2H]+H+;119.0483:[C8H9O-2H]+;121.0764:[C8H9O]+;123.1171:[C9H13+H]+H+;127.0393:[C6H5O3+H]+H+;137.0585:[C8H10O2-H]+;140.046:[C7H8O3]+;141.0528:[C7H8O3]+H+;141.0907:[C8H10O2+2H]+H+;151.112:[C10H12O+2H]+H+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;164.0433:[C9H10O3-2H]+ UHFFFAOYSA PEWZIEQJXSUCMC 514.4339684493434 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;123.1171_118.1;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1 40 74 87370 87370_CNP0185061 0.8835834307243096
0.7624889895992281 InChI=1S/C11H16O3/c1-7-5-4-6-11(13-7)9(3)8(2)10(12)14-11/h7H,4-6H2,1-3H3 696.0;1044.0;796.0;808.0;896.0;808.0;708.0;1551.0;808.0;1451.0;1056.0;808.0;1056.0;1056.0;1156.0;808.0;1428.0;1428.0;808.0;808.0;708.0;708.0;1768.0;1420.0;708.0;808.0;808.0;1528.0;708.0;808.0;708.0;708.0;972.0;808.0;796.0 2 39.0233:[C]([C])=[C];41.0369:[C][C][C];43.0169:[C]([C])[O];57.032:[C]([C])([C])[O];65.0382:C([C])(=[C][C])[C];67.0543:C([C])(=[C][C])[C];68.0265:[C]([C])=[C][C]=O;71.0491:[C]([C])[C]([C])[O];83.0125:[C]([C])=[C]C(=O)[O];84.0169:[C]([C])=[C]C(=O)[O];85.0279:[C]([C])=[C]C(=O)[O];85.0642:[C]([C][C])[C]([C])[O];94.0423:C([C])(=C([C])[C])[C]=O;95.0491:C([C])(=C([C])[C])[C]=O;97.0283:C([C])(=[C][C])C(=O)[O];97.0657:[C]1[C][C][C]O[C]1[C];99.0416:C([C])(=[C][C])C(=O)[O];99.0807:[C]1[C][C][C]O[C]1[C];101.0239:[C]([C])[C]([O])O[C]=O;109.0643:[C]1[C][C][C]([C][C])O[C]1;111.0438:C1([C])=C([C])[C]OC1=O;112.0516:C1([C])=C([C])[C]OC1=O;113.0599:[C]1[C][C][C](O[C]1[C])[O];121.0764:[C]([C])[C]C([C])=C([C])[C]=O;127.0393:C1([C])=C([C])[C]([O])OC1=O;137.0585:[C]([C])[C]1C([C])=C([C])C(=O)O1;140.046:C1([C])=C([C])C([C])([O])OC1=O;141.0528:C1([C])=C([C])C([C])([O])OC1=O;141.0907:[C]1[C][C]C([C][C])(O[C]1[C])[O];151.112:[C]1[C][C][C](C([C])=[C][C])O[C]1[C];153.0556:[C]([C])O[C]1C([C])=C([C])C(=O)O1;154.0735:[C]([C])O[C]1C([C])=C([C])C(=O)O1;164.0433:[C]1[C][C]C2(C([C])=[C]C(=O)O2)O[C]1;169.1238:[C]1[C][C]C(C([C])=[C][C])(O[C]1[C])[O];170.1277:[C]1[C][C]C(C([C])=[C][C])(O[C]1[C])[O] 196.109944372 CNP0263892 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H6-H]+;43.0169:[C2H4O-H]+;57.032:[C3H6O-H]+;65.0382:[C5H6-H]+;67.0543:[C5H6]+H+;68.0265:[C4H3O]+H+;71.0491:[C4H8O-H]+;83.0125:[C4H3O2]+;84.0169:[C4H3O2]+H+;85.0279:[C4H3O2+H]+H+;85.0642:[C5H10O-H]+;94.0423:[C6H6O]+;95.0491:[C6H6O]+H+;97.0283:[C5H6O2-H]+;97.0657:[C6H10O-H]+;99.0416:[C5H6O2]+H+;99.0807:[C6H10O]+H+;101.0239:[C4H3O3+H]+H+;109.0643:[C7H10O-H]+;111.0438:[C6H6O2]+H+;112.0516:[C6H6O2+H]+H+;113.0599:[C6H10O2-H]+;121.0764:[C8H10O-H]+;127.0393:[C6H6O3]+H+;137.0585:[C8H10O2-H]+;140.046:[C7H8O3]+;141.0528:[C7H8O3]+H+;141.0907:[C8H13O2]+;151.112:[C10H16O-H]+;153.0556:[C8H10O3-H]+;154.0735:[C8H10O3]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA DDVFHERXRGWVAP 511.7539816297906 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;83.0125_999.0;84.0169_37.2;85.0279_145.3;85.0642_42.7;94.0423_48.1;95.0491_281.5;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 35 74 87370 87370_CNP0263892 0.8839041893803514
0.7595522655282747 InChI=1S/C11H16O3/c1-10(2)6-8-4-7(5-9(12)13)11(10,3)14-8/h5,8H,4,6H2,1-3H3,(H,12,13) 696.0;1044.0;796.0;1056.0;896.0;1056.0;1616.0;1604.0;1156.0;1639.0;1604.0;796.0;1056.0;696.0;696.0;1404.0;1044.0;1044.0;1516.0;1404.0;1044.0;1504.0;1056.0;1044.0;1516.0;1056.0;1056.0;1156.0;1160.0;1332.0;1056.0;1268.0;1056.0;696.0;696.0;1504.0;348.0;796.0 2 39.0233:[C]([C])=[C];41.0369:[C]([C])[C];43.0169:[C]([C])[O];57.032:[C]([C])([C])[O];67.0543:[C][C][C]([C])[C];68.0265:[C]([C])=[C][C]=O;71.0491:[C]([C])=[C][C][O];81.0692:[C]([C])[C][C]([C])[C];83.0125:[C]([C])=[C]C(=O)[O];83.0853:C([C])([C])([C])[C][C];84.0169:[C]([C])=[C]C(=O)[O];85.0279:[C]([C])=[C]C(=O)[O];85.0642:[C]([C][C]([C])[C])[O];94.0423:C1([C][C]O[C]1[C])=[C];95.0491:C1([C][C]O[C]1[C])=[C];95.0855:[C][C]C([C])([C])[C][C];97.0283:[C](=[C]C(=O)[O])[C][C];97.0657:[C]1[C][C]([C])[C]([C])O1;99.0416:[C](=[C]C(=O)[O])[C][C];99.0807:C([C])([C])([C])[C]([C])[O];109.0643:C1([C][C]([C])O[C]1[C])=[C];109.1015:[C]([C])[C]C([C])([C])[C][C];111.0438:C([C])(=[C]C(=O)[O])[C][C];112.0516:C([C])(=[C]C(=O)[O])[C][C];113.0599:C([C])(=[C]C(=O)[O])[C][C];121.0764:[C]1[C][C]2[C][C]([C])C1([C])O2;123.1171:[C]1[C][C][C]C([C])([C])[C]1[C];127.0393:C([C])(=[C]C(=O)[O])[C]([C])[O];133.1003:C1([C][C][C]C([C])([C])[C]1[C])=[C];137.0585:C1([C][C]([C])O[C]1[C])=[C][C]=O;140.046:C1([C][C]O[C]1[C])=[C]C(=O)[O];141.0528:C1([C][C]O[C]1[C])=[C]C(=O)[O];141.0907:[C](=[C]C(=O)[O])[C]([C])[C]([C])[C];151.112:C1([C][C]2[C]C([C])([C])C1([C])O2)=[C];153.0556:C1([C][C]([C])O[C]1[C])=[C]C(=O)[O];154.0735:C1([C][C]([C])O[C]1[C])=[C]C(=O)[O];164.0433:C1([C][C]2[C][C]C1([C])O2)=[C]C(=O)[O];169.1238:[C](=[C]C(=O)[O])[C]([C])C([C])([C])[C][C] 196.109944372 CNP0414204 C11H16O3 39.0233:[C3H2]+H+;41.0369:[C3H6-H]+;43.0169:[C2H3O]+;57.032:[C3H5O]+;67.0543:[C5H9-2H]+;68.0265:[C4H2O+H]+H+;71.0491:[C4H4O+2H]+H+;81.0692:[C6H11-2H]+;83.0125:[C4H4O2-H]+;83.0853:[C6H11]+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H9O]+;94.0423:[C6H6O]+;95.0491:[C6H6O]+H+;95.0855:[C7H12-H]+;97.0283:[C5H5O2]+;97.0657:[C6H9O]+;99.0416:[C5H5O2+H]+H+;99.0807:[C6H11O]+;109.0643:[C7H9O]+;109.1015:[C8H14-H]+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H7O2+H]+H+;121.0764:[C8H11O-2H]+;123.1171:[C9H14]+H+;127.0393:[C6H7O3]+;133.1003:[C10H15-2H]+;137.0585:[C8H8O2]+H+;140.046:[C7H8O3]+;141.0528:[C7H8O3]+H+;141.0907:[C8H11O2+H]+H+;151.112:[C10H14O]+H+;153.0556:[C8H10O3-H]+;154.0735:[C8H10O3]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H14O2+2H]+H+ UHFFFAOYSA WDJWXGLOUVSXDG 509.78296269475214 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;67.0543_90.8;68.0265_32.7;71.0491_62.7;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;123.1171_118.1;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6 38 74 87370 87370_CNP0414204 0.881575151630065
0.7503346081355944 InChI=1S/C11H16O3/c1-5-8(2)11(13)14-7-6-9(3)10(4)12/h5H,3,6-7H2,1-2,4H3 796.0;960.0;696.0;348.0;896.0;896.0;1291.0;1555.0;1091.0;448.0;448.0;1303.0;1103.0;808.0;1203.0;708.0;708.0;448.0;1291.0;796.0;360.0;360.0;460.0;1291.0;796.0;448.0;348.0;696.0;796.0;448.0;348.0;896.0;960.0 2 39.0233:[C]([C])=[C];41.0369:[C]([C])=[C];43.0169:[C]([C])=O;57.032:[C](=[C])[C]=O;65.0382:C(=[C])([C])[C][C];67.0543:C(=[C])([C])[C][C];68.0265:[C](=[C])C([C])=O;71.0491:[C](=[C])C([C])=O;79.0529:[C][C]C(=[C])[C][C];81.0692:[C][C]C(=[C])[C][C];83.0125:C([C])(=[C])C(=O)[O];83.0853:[C][C]C(=[C])[C][C];84.0169:C([C])(=[C])C(=O)[O];85.0279:C([C])(=[C])C(=O)[O];85.0642:C(=[C])([C])C([C])=O;95.0491:[C]([C])=C([C])[C]O[C];97.0283:C([C])(=[C])C(=O)O[C];97.0657:[C][C]C(=[C])C([C])=O;99.0416:[C]([C])=C([C])C(=O)[O];99.0807:[C][C]C(=[C])C([C])=O;109.0643:[C]([C])=C([C])[C]O[C][C];111.0438:[C]([C])OC(C([C])=[C])=O;112.0516:[C]([C])=C([C])C(=O)O[C];113.0599:[C]([C])=C([C])C(=O)O[C];127.0393:[C]([C]C(=[C])[C]=O)O[C]=O;137.0585:[C]([C][C]=[C])OC(C([C])=[C])=O;140.046:[C]([C]C(=[C])C([C])=O)O[C]=O;141.0528:[C]([C]C(=[C])C([C])=O)O[C]=O;141.0907:[C]([C][C]=[C])OC(C([C])=[C])=O;153.0556:[C]([C]C(=[C])C([C])=O)OC([C])=O;154.0735:[C]([C]C(=[C])C([C])=O)OC([C])=O;164.0433:[C]([C]C(=[C])C([C])=O)OC([C]=[C])=O;169.1238:[C]([C])=C([C])C(=O)O[C][C][C][C][C] 196.109944372 CNP0129648 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H4]+H+;43.0169:[C2H3O]+;57.032:[C3H2O+2H]+H+;65.0382:[C5H7-2H]+;67.0543:[C5H7]+;68.0265:[C4H5O-H]+;71.0491:[C4H5O+H]+H+;79.0529:[C6H9-2H]+;81.0692:[C6H9]+;83.0125:[C4H4O2-H]+;83.0853:[C6H9+H]+H+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H7O+H]+H+;95.0491:[C6H9O-2H]+;97.0283:[C5H6O2-H]+;97.0657:[C6H9O]+;99.0416:[C5H7O2]+;99.0807:[C6H9O+H]+H+;109.0643:[C7H11O-2H]+;111.0438:[C6H8O2-H]+;112.0516:[C6H9O2-H]+;113.0599:[C6H9O2]+;127.0393:[C6H6O3]+H+;137.0585:[C8H10O2-H]+;140.046:[C7H9O3-H]+;141.0528:[C7H9O3]+;141.0907:[C8H10O2+2H]+H+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H14O2+2H]+H+ UHFFFAOYSA BYOAHAKIXHJNTC 503.5964171362611 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;95.0491_281.5;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6 33 74 87370 87370_CNP0129648 0.8744879747193092
0.7371600725240132 InChI=1S/C11H16O3/c1-6-5-11(3,4)10(14)8(7(2)12)9(6)13/h6,8H,5H2,1-4H3 696.0;1244.0;796.0;348.0;896.0;696.0;696.0;796.0;1244.0;1144.0;696.0;796.0;796.0;696.0;696.0;696.0;1639.0;1244.0;1539.0;1044.0;1044.0;1144.0;1144.0;1539.0;796.0;696.0;696.0;1144.0;796.0;696.0;696.0;696.0;1539.0;796.0 2 39.0233:[C]([C])[C];41.0369:[C]([C])[C];43.0169:[C]([C])=O;57.032:[C]([C])[C]=O;67.0543:[C][C][C]([C])[C];68.0265:[C]([C])([C])[C]=O;71.0491:[C]([C])([C])[C]=O;83.0125:C([C])([C][C]=O)=O;83.0853:[C]([C])[C][C]([C])[C];84.0169:C([C])([C][C]=O)=O;85.0279:C([C])([C][C]=O)=O;85.0642:C([C])([C])([C])[C]=O;94.0423:[C]([C])C([C][C][C])=O;95.0491:[C][C]C([C])([C])[C]=O;95.0855:[C]([C])[C]C([C])([C])[C];97.0283:C([C])([C]C([C])=O)=O;97.0657:[C][C]C([C])([C])[C]=O;99.0416:C([C])([C]C([C])=O)=O;99.0807:[C][C]C([C])([C])[C]=O;109.0643:[C]([C])[C]C([C]([C])[C])=O;111.0438:[C]([C])C([C]C([C])=O)=O;112.0516:[C]([C])C([C]C([C])=O)=O;113.0599:[C]([C])C([C]C([C])=O)=O;127.0393:C([C])([C](C([C])=O)[C]=O)=O;137.0585:[C]1[C]C([C])([C])C([C]C1=O)=O;140.046:[C]([C])C([C](C([C])=O)[C]=O)=O;141.0528:[C]([C])C([C](C([C])=O)[C]=O)=O;141.0907:C([C])([C]C(C([C])([C])[C])=O)=O;151.112:[C]([C])[C]C([C])([C])C([C][C][C])=O;153.0556:C([C])([C]([C]=O)C([C]([C])[C])=O)=O;154.0735:C([C])([C]([C]=O)C([C]([C])[C])=O)=O;164.0433:[C]1[C]C([C])([C])C([C]([C]=O)C1=O)=O;169.1238:[C]([C])[C]C([C])([C])C([C]C([C])=O)=O;170.1277:[C]([C])[C]C([C])([C])C([C]C([C])=O)=O 196.109944372 CNP0213368 C11H16O3 39.0233:[C3H5-2H]+;41.0369:[C3H6-H]+;43.0169:[C2H3O]+;57.032:[C3H4O]+H+;67.0543:[C5H9-2H]+;68.0265:[C4H5O-H]+;71.0491:[C4H6O]+H+;83.0125:[C4H4O2-H]+;83.0853:[C6H12-H]+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H8O]+H+;94.0423:[C6H8O-2H]+;95.0491:[C6H9O-2H]+;95.0855:[C7H12-H]+;97.0283:[C5H5O2]+;97.0657:[C6H9O]+;99.0416:[C5H5O2+H]+H+;99.0807:[C6H9O+H]+H+;109.0643:[C7H10O-H]+;111.0438:[C6H8O2-H]+;112.0516:[C6H8O2]+;113.0599:[C6H8O2]+H+;127.0393:[C6H5O3+H]+H+;137.0585:[C8H10O2-H]+;140.046:[C7H8O3]+;141.0528:[C7H8O3]+H+;141.0907:[C8H12O2]+H+;151.112:[C10H16O-H]+;153.0556:[C8H10O3-H]+;154.0735:[C8H10O3]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA NZMPUCGPIWVSMA 494.75416348103926 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;67.0543_90.8;68.0265_32.7;71.0491_62.7;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 34 74 87370 87370_CNP0213368 0.8664844329968099
0.7287896874541583 InChI=1S/C11H16O3/c1-11(2,14)6-5-8-7-9(12)3-4-10(8)13/h5-7,10,13-14H,3-4H2,1-2H3 908.0;1044.0;708.0;696.0;896.0;696.0;696.0;908.0;796.0;708.0;896.0;696.0;1044.0;1320.0;1520.0;1044.0;1044.0;796.0;348.0;1056.0;1156.0;708.0;808.0;1044.0;960.0;960.0;1060.0;1072.0;796.0;348.0;348.0;448.0;708.0;808.0;348.0;696.0;1056.0;1044.0 2 39.0233:[C]([C])[C];41.0369:[C]([C])[C];43.0169:[C]([C])=O;57.032:[C][C][C]=O;65.0382:[C](=[C])[C]([C])[C];67.0543:[C](=[C])[C]([C])[C];68.0265:[C](=[C])[C]([C])[O];71.0491:[C](=[C])[C]([C])[O];79.0203:[C]=[C][C]=[C][C]=O;79.0529:[C](=[C][C])[C]([C])[C];81.0692:[C](=[C][C])[C]([C])[C];83.0125:[C](=[C][C]=O)[C][O];84.0169:[C](=[C][C]=O)[C][O];85.0279:[C]([C][C]=O)[C][O];85.0642:[C](=[C])C([C])([C])[O];91.0547:[C](=[C][C]=[C])[C]([C])[C];93.071:[C](=[C][C]=[C])[C]([C])[C];94.0423:[C]1[C]C([C]=[C][C]1)=O;95.0491:[C]1[C]C([C]=[C][C]1)=O;97.0283:[C](=[C][C]=O)[C]([C])[O];97.0657:[C](=[C][C])C([C])([C])[O];99.0416:[C]([C]C([C])=O)[C][O];99.0807:[C](=[C][C])C([C])([C])[O];105.045:[C]1[C]C([C]=C([C])[C]1)=O;109.0643:[C](=[C][C]=[C])C([C])([C])[O];111.0438:[C]1[C]C([C]=[C][C]1[O])=O;112.0516:[C]1[C]C([C]=[C][C]1[O])=O;113.0599:[C]1[C]C([C]=[C][C]1[O])=O;119.0483:[C]1[C]C([C]=C([C]=[C])[C]1)=O;121.0764:[C]1[C]C([C]=C([C]=[C])[C]1)=O;137.0585:[C]1[C]C([C]=C([C]=[C])[C]1[O])=O;141.0907:[C](=[C]C(=[C])[C][O])C([C])([C])[O];151.112:[C]([C])[C]C([C]=[C]C([C])([C])[O])=[C];153.0556:[C](=[C]C(=[C][C]=O)[C][O])[C]([C])[O];154.0735:[C](=[C]C(=[C][C]=O)[C][O])[C]([C])[O];164.0433:[C]1[C]C([C]=C([C]=[C][C][O])[C]1[O])=O;169.1238:[C]([C])[C](C([C]=[C]C([C])([C])[O])=[C])[O];170.1277:[C]([C])[C](C([C]=[C]C([C])([C])[O])=[C])[O] 196.109944372 CNP0402249 C11H16O3 39.0233:[C3H5-2H]+;41.0369:[C3H5]+;43.0169:[C2H2O]+H+;57.032:[C3H4O]+H+;65.0382:[C5H7-2H]+;67.0543:[C5H7]+;68.0265:[C4H6O-2H]+;71.0491:[C4H6O]+H+;79.0203:[C5H3O]+;79.0529:[C6H6]+H+;81.0692:[C6H6+2H]+H+;83.0125:[C4H3O2]+;84.0169:[C4H3O2]+H+;85.0279:[C4H6O2-H]+;85.0642:[C5H9O]+;91.0547:[C7H7]+;93.071:[C7H7+H]+H+;94.0423:[C6H5O]+H+;95.0491:[C6H5O+H]+H+;97.0283:[C5H5O2]+;97.0657:[C6H9O]+;99.0416:[C5H7O2]+;99.0807:[C6H9O+H]+H+;105.045:[C7H6O-H]+;109.0643:[C7H10O-H]+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H7O2+H]+H+;119.0483:[C8H7O]+;121.0764:[C8H7O+H]+H+;137.0585:[C8H9O2]+;141.0907:[C8H12O2]+H+;151.112:[C10H14O]+H+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA CFHWJKSHYAZNGO 489.1362752941892 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;105.045_79.0;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;137.0585_52.7;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 38 74 87370 87370_CNP0402249 0.8657514782969742
0.7062723265445767 InChI=1S/C11H16O3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12/h4-6H2,1-3H3,(H,13,14) 696.0;796.0;696.0;896.0;1144.0;696.0;796.0;1592.0;1144.0;1144.0;1044.0;1144.0;1044.0;1144.0;1592.0;1044.0;1044.0;1144.0;1144.0;1144.0;1044.0;1044.0;1592.0;1492.0;1392.0;1144.0;1044.0;1044.0;1291.0;1056.0;1044.0;1044.0;1044.0;348.0;796.0 2 41.0369:[C]([C])[C];43.0169:[C]([C])=O;57.032:[C]([C])[C]=O;67.0543:[C]([C])([C])[C][C];68.0265:[C]([C])([C])[C]=O;71.0491:[C]([C])([C])[C]=O;83.0853:[C]([C])([C])[C]([C])[C];84.0169:[C]([C])([C])C(=O)[O];85.0279:[C]([C])([C])C(=O)[O];85.0642:C([C])([C]([C])[C])=O;95.0855:[C][C][C]([C])[C]([C])[C];97.0657:[C]([C])([C])[C]([C])[C]=O;99.0416:[C]([C])[C]([C])C(=O)[O];99.0807:[C]([C])([C])[C]([C])[C]=O;101.0239:[C]([C][C]C(=O)[O])=O;107.086:[C]1[C][C]([C])C([C])([C])[C]1;109.0643:[C]1[C][C]([C])C([C][C]1)=O;109.1015:[C]1[C][C]([C])C([C])([C])[C]1;111.0438:[C]([C])([C])[C]([C])C(=O)[O];112.0516:[C]([C])([C])[C]([C])C(=O)[O];113.0599:[C]([C])([C])[C]([C])C(=O)[O];121.0764:C1([C][C]C([C])([C])[C]1[C])=O;123.1171:[C]1[C][C]([C])C([C])([C])[C]1[C];127.0393:[C]([C])[C]([C][C]=O)C(=O)[O];133.1003:[C]1[C]C2([C])[C][C][C]1C2([C])[C];137.0585:[C]1[C][C]([C])C([C][C]1[C]=O)=O;140.046:[C]1[C][C]C([C][C]1C(=O)[O])=O;141.0528:[C]([C][C](C(=O)[O])[C]([C])[C])=O;141.0907:[C]([C])C([C])(C(=O)[O])[C]([C])[C];151.112:[C]1[C]C2([C])C([C][C]1C2([C])[C])=O;153.0556:[C]1[C][C]([C])C([C][C]1C(=O)[O])=O;154.0735:[C]1[C][C]([C])C([C][C]1C(=O)[O])=O;164.0433:[C]1[C]C2([C])C([C]C1(C(=O)[O])[C]2)=O;169.1238:[C]1[C][C]([C])C([C])([C])C1([C])C(=O)[O];170.1277:[C]1[C][C]([C])C([C])([C])C1([C])C(=O)[O] 196.109944372 CNP0279491 C11H16O3 41.0369:[C3H6-H]+;43.0169:[C2H2O]+H+;57.032:[C3H3O+H]+H+;67.0543:[C5H9-2H]+;68.0265:[C4H5O-H]+;71.0491:[C4H5O+H]+H+;83.0853:[C6H11]+;84.0169:[C4H5O2-H]+;85.0279:[C4H5O2]+;85.0642:[C5H7O+H]+H+;95.0855:[C7H13-2H]+;97.0657:[C6H9O]+;99.0416:[C5H7O2]+;99.0807:[C6H9O+H]+H+;101.0239:[C4H3O3+H]+H+;107.086:[C8H12-H]+;109.0643:[C7H8O]+H+;109.1015:[C8H12]+H+;111.0438:[C6H9O2-2H]+;112.0516:[C6H9O2-H]+;113.0599:[C6H9O2]+;121.0764:[C8H10O-H]+;123.1171:[C9H14]+H+;127.0393:[C6H7O3]+;133.1003:[C10H15-2H]+;137.0585:[C8H8O2]+H+;140.046:[C7H7O3]+H+;141.0528:[C7H9O3]+;141.0907:[C8H13O2]+;151.112:[C10H14O]+H+;153.0556:[C8H10O3-H]+;154.0735:[C8H10O3]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA RKFCLVFAFZYVCG 474.0234680819432 41.0369_40.0;43.0169_39.1;57.032_32.7;67.0543_90.8;68.0265_32.7;71.0491_62.7;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;95.0855_36.3;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;123.1171_118.1;127.0393_109.0;133.1003_54.5;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 35 74 87370 87370_CNP0279491 0.8521515843182947
0.7043146692082207 InChI=1S/C11H16O3/c1-11(2,13)9-6-4-8(5-7-9)10(12)14-3/h4,6,13H,5,7H2,1-3H3 908.0;1044.0;708.0;796.0;896.0;1308.0;1639.0;1156.0;1903.0;1056.0;1144.0;960.0;1156.0;696.0;896.0;796.0;1256.0;696.0;696.0;696.0;1520.0;1156.0;1320.0;1244.0;1056.0;796.0;796.0;696.0;696.0;708.0;1520.0;1320.0;1044.0;1420.0;796.0;696.0;696.0;1291.0;796.0;348.0;1784.0;1303.0;1044.0 2 39.0233:[C]([C])[C];41.0369:[C]([C])[C];43.0169:[C]([C])[O];57.032:[C]([C])([C])[O];65.0382:[C](=[C])[C]([C])[C];67.0543:[C](=[C])[C]([C])[C];68.0265:[C](=[C])[C]([C])[O];71.0491:C([C])([C])([C])[O];79.0203:[C][C]C(=[C])[C]=O;79.0529:[C]=1[C]=[C][C][C][C]1;81.0692:[C]=1[C]=[C][C][C][C]1;83.0125:[C](=[C])C(=O)O[C];83.0853:C(=[C])([C])[C]([C])[C];84.0169:[C](=[C])C(=O)O[C];85.0279:[C](=[C])C(=O)O[C];85.0642:[C](=[C])C([C])([C])[O];91.0547:[C]([C])=C([C])[C]([C])[C];93.071:[C]([C])C(=[C])[C]([C])[C];94.0423:[C][C]=C([C][C])[C]=O;95.0491:[C]([C])C(=[C])[C]([C])[O];95.0855:[C]([C])C(=[C])[C]([C])[C];97.0283:C(=[C])([C])C(=O)O[C];97.0657:C(=[C])([C])C([C])([C])[O];99.0416:C(=[C])([C])C(=O)O[C];99.0807:C(=[C])([C])C([C])([C])[O];105.045:[C]=1[C]=C([C][C][C]1)[C]=O;105.0686:[C]([C])=C([C][C])[C]([C])[C];107.086:[C]([C])=C([C][C])[C]([C])[C];109.0643:[C]([C]=[C])=[C]C([C])([C])[O];109.1015:[C]([C])=C([C][C])[C]([C])[C];111.0438:[C][C]C(=[C])C(=O)O[C];112.0516:[C][C]C(=[C])C(=O)O[C];113.0599:[C][C]C(=[C])C(=O)O[C];119.0483:[C]=1[C]=C([C][C][C]1)[C]O[C];121.0764:[C]=1[C]=[C][C][C]C1[C]([C])[O];137.0585:[C]=1[C]=C([C][C][C]1)C(=O)O[C];141.0907:[C]([C][C][C]=O)[C]C([C])([C])[O];151.112:[C]=1[C]=C([C][C]C1C([C])([C])[O])[C];153.0556:[C]([C]=[C]C(=O)O[C])=[C][C]([C])[O];154.0735:[C]([C]=[C]C(=O)O[C])=[C][C]([C])[O];164.0433:[C]=1[C]=C([C][C]C1[C][O])C(=O)O[C];169.1238:[C]([C]=[C][C]O[C])=C([C])C([C])([C])[O];170.1277:[C]([C][C][C]O[C])C(=[C])C([C])([C])[O] 196.109944372 CNP0169880 C11H16O3 39.0233:[C3H5-2H]+;41.0369:[C3H5]+;43.0169:[C2H4O-H]+;57.032:[C3H4O]+H+;65.0382:[C5H6-H]+;67.0543:[C5H6]+H+;68.0265:[C4H5O-H]+;71.0491:[C4H7O]+;79.0203:[C5H4O-H]+;79.0529:[C6H6]+H+;81.0692:[C6H6+2H]+H+;83.0125:[C4H4O2-H]+;83.0853:[C6H8+2H]+H+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H8O]+H+;91.0547:[C7H9-2H]+;93.071:[C7H10-H]+;94.0423:[C6H5O]+H+;95.0491:[C6H9O-2H]+;95.0855:[C7H10]+H+;97.0283:[C5H6O2-H]+;97.0657:[C6H10O-H]+;99.0416:[C5H6O2]+H+;99.0807:[C6H10O]+H+;105.045:[C7H5O]+;105.0686:[C8H11-2H]+;107.086:[C8H11]+;109.0643:[C7H9O]+;109.1015:[C8H11+H]+H+;111.0438:[C6H8O2-H]+;112.0516:[C6H8O2]+;113.0599:[C6H8O2]+H+;119.0483:[C8H9O-2H]+;121.0764:[C8H10O-H]+;137.0585:[C8H9O2]+;141.0907:[C8H10O2+2H]+H+;151.112:[C10H12O+2H]+H+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H14O2+2H]+H+;170.1277:[C10H15O2+2H]+H+ UHFFFAOYSA RLUKXCKTNBMDFN 472.70956197941234 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;105.045_79.0;105.0686_57.2;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;137.0585_52.7;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 43 74 87370 87370_CNP0169880 0.8539907120212525
0.6955520589235581 InChI=1S/C11H16O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h6-7,12H,4-5H2,1-3H3 348.0;1572.0;1572.0;1224.0;908.0;1224.0;1324.0;1672.0;1324.0;1572.0;1772.0;1772.0;1584.0;1224.0;1584.0;1324.0;1324.0;1224.0;1772.0;1684.0;1584.0;1672.0;1572.0;1784.0;1572.0;1572.0;1672.0;1772.0;1584.0;1572.0;1572.0;1572.0;1672.0;1784.0;1584.0;1324.0;808.0;808.0;908.0;1224.0;348.0 2 39.0233:[c]([C])[c];41.0369:[C]([C])[c];43.0169:O([C])[c];57.032:[c]([c])O[C];65.0382:[C]([C])c([c])[c];67.0543:[C]([C])[C][c][c];68.0265:[c][c][c]O[C];71.0491:[c][c][c]O[C];79.0203:[c]([c])[c][c]O[C];79.0529:[C]([C])[C][c][c][c];81.0692:[C]([C])[C]c([c])[c];83.0125:c([c])([c]O[C])[O];83.0853:[C]([C])[C]c([c])[c];84.0169:c([c])([c][O])O[C];85.0279:c([c])([c][O])O[C];85.0642:[c]([C])[c][c]O[C];91.0547:[C]([C])[C]c([c])[c][c];93.071:[C]([C])[C]c([c])[c][c];94.0423:c([C])([c])[c][c]O[C];95.0491:c([C])([c])[c][c]O[C];95.0855:[C]([C])[C]c([c])[c][c];97.0283:[c][c]c([c][O])O[C];97.0657:[C]([C])[c][c][c]O[C];99.0416:[c][c]c([c][O])O[C];99.0807:[C]([C])[c][c][c]O[C];101.0239:c([c][O])([c]O[C])[O];109.0643:[C]([C])c([c])[c][c]O[C];111.0438:[c]([C])[c]c([c][O])O[C];112.0516:[c]([C])[c]c([c][O])O[C];113.0599:[c]([C])[c]c([c][O])O[C];119.0483:[C]([C])[C]c([c])[c][c][c][O];121.0764:[C]([C])[C]c([c])[c][c][c][O];127.0393:c([c])(c([c]O[C])[O])O[C];137.0585:c1([C])[c][c]c(c([c]1)O[C])[O];140.046:[c]1[c]c(c(c([c]1)O[C])[O])[O];141.0528:[c]1[c]c(c(c([c]1)O[C])[O])[O];141.0907:[C]([C])[C][c][c]c([c][O])O[C];153.0556:[c]1[c]c(c(c([c]1)O[C])[O])O[C];154.0735:[c]1[c]c(c(c([c]1)O[C])[O])O[C];164.0433:[C]([C])c1[c]c(c(c([c]1)O[C])[O])[O];169.1238:[C]([C])[C]c([c][c]O[C])[c][c]O[C] 196.109944372 CNP0148418 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H4]+H+;43.0169:[C2H3O]+;57.032:[C3H4O]+H+;65.0382:[C5H6-H]+;67.0543:[C5H8-H]+;68.0265:[C4H4O]+;71.0491:[C4H4O+2H]+H+;79.0203:[C5H5O-2H]+;79.0529:[C6H7]+;81.0692:[C6H9]+;83.0125:[C4H3O2]+;83.0853:[C6H9+H]+H+;84.0169:[C4H5O2-H]+;85.0279:[C4H5O2]+;85.0642:[C5H6O+2H]+H+;91.0547:[C7H8-H]+;93.071:[C7H8]+H+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;95.0855:[C7H8+2H]+H+;97.0283:[C5H5O2]+;97.0657:[C6H8O]+H+;99.0416:[C5H5O2+H]+H+;99.0807:[C6H8O+2H]+H+;101.0239:[C4H4O3]+H+;109.0643:[C7H9O]+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H7O2+H]+H+;119.0483:[C8H9O-2H]+;121.0764:[C8H9O]+;127.0393:[C6H8O3-H]+;137.0585:[C8H7O2+H]+H+;140.046:[C7H6O3+H]+H+;141.0528:[C7H6O3+2H]+H+;141.0907:[C8H12O2]+H+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H15O2+H]+H+ UHFFFAOYSA YHEWWEXPVKCVFY 466.8284269547568 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;101.0239_199.8;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6 41 74 87370 87370_CNP0148418 0.8542569081172556
0.6844380289661265 InChI=1S/C11H16O3/c1-7-4-9(13)10(2)5-8(12)6-11(10,3)14-7/h4,8,12H,5-6H2,1-3H3 808.0;1320.0;708.0;796.0;896.0;708.0;696.0;796.0;1504.0;708.0;1044.0;1504.0;808.0;1404.0;708.0;708.0;1056.0;1168.0;1504.0;1256.0;1068.0;1056.0;1044.0;1156.0;1168.0;1044.0;1044.0;1056.0;1168.0;796.0;1156.0;1056.0;708.0;1056.0;1420.0 2 39.0233:[C]([C])=[C];41.0369:[C]([C])=[C];43.0169:[C]([C])[O];57.032:C([C])(=[C])[O];67.0543:[C]([C])[C]([C])[C];68.0265:[C]([C])=[C][C]=O;71.0491:[C]([C][C][C])[O];81.0692:[C]([C])([C])[C]([C])[C];83.0125:C([C])(=[C][C]=O)[O];83.0853:[C]([C])([C])[C]([C])[C];84.0169:C([C])(=[C][C]=O)[O];85.0279:C([C])(=[C][C]=O)[O];85.0642:[C]([C])([C][C][C])[O];93.071:[C]1[C][C]([C])[C]([C])[C]1;94.0423:[C]([C])=[C]C([C][C])=O;95.0491:[C]1([C][C][C]([C])[C]1)[O];95.0855:[C]1[C][C]([C])[C]([C])[C]1;97.0657:[C]1([C][C][C]([C])[C]1)[O];99.0416:[C]([C][C]([C])[C]=O)[O];99.0807:[C]1([C][C][C]([C])[C]1)[O];109.0643:[C]1[C][C]([C])C([C])([C]1)[O];111.0438:C([C])(=[C][C]=O)O[C][C];112.0516:C([C])(=[C][C]=O)O[C][C];113.0599:[C]1([C][C]C([C])([C]1)[O])[O];121.0764:[C]1[C]C([C])([C]=O)[C]([C])[C]1;137.0585:C1([C])=[C]C([C]([C])[C]([C])O1)=O;140.046:[C]1([C][C]([C]=O)C([C])([C]1)[O])[O];141.0528:[C]1([C][C]([C]=O)C([C])([C]1)[O])[O];141.0907:[C]1([C]C([C])([C]=O)[C]([C])[C]1)[O];151.112:C([C])(=[C])OC1([C])[C][C][C][C]1[C];153.0556:[C]1([C][C](C([C])=O)C([C])([C]1)[O])[O];154.0735:[C]1([C][C](C([C])=O)C([C])([C]1)[O])[O];164.0433:[C]1=[C]C([C]2[C][C]([C]C2([C])O1)[O])=O;169.1238:C([C])(=[C])OC1([C])[C][C]([C][C]1[C])[O];170.1277:C([C])(=[C])OC1([C])[C][C]([C][C]1[C])[O] 196.109944372 CNP0131582 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H4]+H+;43.0169:[C2H4O-H]+;57.032:[C3H4O]+H+;67.0543:[C5H8-H]+;68.0265:[C4H4O]+;71.0491:[C4H7O]+;81.0692:[C6H10-H]+;83.0125:[C4H4O2-H]+;83.0853:[C6H10]+H+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H9O]+;93.071:[C7H10-H]+;94.0423:[C6H7O-H]+;95.0491:[C6H9O-2H]+;95.0855:[C7H10]+H+;97.0657:[C6H9O]+;99.0416:[C5H7O2]+;99.0807:[C6H9O+H]+H+;109.0643:[C7H10O-H]+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H9O2]+;121.0764:[C8H10O-H]+;137.0585:[C8H10O2-H]+;140.046:[C7H9O3-H]+;141.0528:[C7H9O3]+;141.0907:[C8H12O2]+H+;151.112:[C10H14O]+H+;153.0556:[C8H10O3-H]+;154.0735:[C8H10O3]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA UETIGDIBTLPXSL 459.369107331456 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;67.0543_90.8;68.0265_32.7;71.0491_62.7;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0657_29.1;99.0416_99.9;99.0807_127.1;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 35 74 87370 87370_CNP0131582 0.844954138444392
0.6726150131431866 InChI=1S/C9H15N3O2/c1-3-5-9(4-2)6(10)11-8(14)12-7(9)13/h3-5H2,1-2H3,(H3,10,11,12,13,14)/p-1 1001.0;1244.0;1044.0;896.0;961.0;1061.0;1244.0;1409.0;1101.0;1409.0;1061.0;796.0;961.0;961.0;1409.0;1509.0;1409.0;1366.0;1056.0;1309.0;1256.0;1409.0;958.0;1001.0;1101.0;896.0;708.0;796.0;896.0;1101.0;1278.0;348.0 2 39.0233:[C]([C])[C];41.0369:[C]([C])[C];67.0543:[C]([C])[C][C][C];68.0265:[C]([C])[C][C][O-];70.0639:[C]([C])[C][C]=[N];71.0491:[C]([C])[C][C][O-];83.0125:[N]=[C]N=C([N])[O];83.0853:[C]([C])[C][C][C][C];84.0169:[N]=[C]N=C([N])[O];85.0279:[N]=[C]N=C([N])[O];85.0642:[C]([C])[C]([C])[C][O-];94.0423:[C]([C])[C]([C])C(=[N])[N];95.0491:[C]([C])[C]([C])C(=[N])[N];95.0855:[C]([C])[C][C]([C][C])[C];97.0283:[N]=[C]N=C(N=[C])[O];97.0657:[C]([C])[C]([C][C])[C][O-];99.0416:[N]=[C]N=C(N=[C])[O];99.0807:[C]([C])[C]([C][C])[C][O-];111.0438:[C]([C])[C]([C]=[N])C(=[N])[O-];112.0516:[C]([C])[C]C(=[N])N=[C][O];113.0599:[C]([C])[C]C(=[N])N=[C][O];127.0393:[C]1C(=[N])N=C(N=C1[O-])[O];137.0585:[C]([C])[C]1C(=[N])N=C(N=[C]1)[O];140.046:[C]1([C])C(=[N])N=C(N=C1[O-])[O];141.0528:[C]1([C])C(=[N])N=C(N=C1[O-])[O];141.0907:[C]([C])[C]([C][C])C(=[N])N=[C][O];151.112:[C]([C])[C]C([C][C])(C(=[N])[N])[C]=[N];153.0556:[C]([C])[C]1C(=[N])N=C(N=C1[O-])[O];154.0735:[C]([C])[C]([C][C])C(=NC(=[N])[O])[O-];164.0433:[C]([C])C1([C])C(=[N])N=C(N=C1[O-])[O];169.1238:[C]([C])[C][C]([C][C])C(=[N])N=C([N])[O];170.1277:[C]([C])[C][C]([C][C])C(=[N])N=C([N])[O] 196.10915026791 CNP0054506 C9H14N3O2- 39.0233:[C3H5-2H]+;41.0369:[C3H5]+;67.0543:[C5H9-2H]+;68.0265:[C4H5O-H]+;70.0639:[C4H6N+H]+H+;71.0491:[C4H5O+H]+H+;83.0125:[C2H2N3O-H]+;83.0853:[C6H12-H]+;84.0169:[C2H2N3O]+;85.0279:[C2H2N3O]+H+;85.0642:[C5H7O+H]+H+;94.0423:[C5H8N2-2H]+;95.0491:[C5H8N2-H]+;95.0855:[C7H12-H]+;97.0283:[C3H2N3O]+H+;97.0657:[C6H9O]+;99.0416:[C3H2N3O+2H]+H+;99.0807:[C6H9O+H]+H+;111.0438:[C5H6N2O]+H+;112.0516:[C5H7N2O]+H+;113.0599:[C5H7N2O+H]+H+;127.0393:[C4H2N3O2+2H]+H+;137.0585:[C6H7N3O]+;140.046:[C5H4N3O2+H]+H+;141.0528:[C5H4N3O2+2H]+H+;141.0907:[C7H11N2O+H]+H+;151.112:[C8H13N3]+;153.0556:[C6H7N3O2]+;154.0735:[C7H10N2O2]+;164.0433:[C7H8N3O2-2H]+;169.1238:[C8H14N3O]+H+;170.1277:[C8H14N3O+H]+H+ UHFFFAOYSA ZZJZVYTTYNGCTC 451.4339430146024 39.0233_30.0;41.0369_40.0;67.0543_90.8;68.0265_32.7;70.0639_64.5;71.0491_62.7;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;111.0438_145.3;112.0516_99.9;113.0599_99.9;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6;170.1277_46.3 32 74 87370 87370_CNP0054506 0.8367820887892341
0.6678571374155456 InChI=1S/C11H16O3/c1-2-3-4-5-8-14-11(12)10-7-6-9-13-10/h6-7,9H,2-5,8H2,1H3 348.0;1355.0;796.0;808.0;808.0;1455.0;2167.0;348.0;808.0;1103.0;1584.0;896.0;796.0;808.0;460.0;796.0;1672.0;1191.0;896.0;796.0;448.0;1091.0;348.0;448.0;1355.0;2098.0;348.0 2 39.0233:[c][c][c];41.0369:[C]([C])[C];43.0169:[C]([C])[O];57.032:[C]([C])[C][O];68.0265:[c]1[c][c]o[c]1;71.0491:[C]([C])[C][C][O];79.0203:[c]1[c][c]oc1[C];83.0125:c([c])([C]=O)o[c];84.0169:[C]([C])[C]O[C]=O;85.0279:[C]([C])[C]O[C]=O;85.0642:[C]([C])[C][C][C][O];97.0283:[c]1[c][c]oc1[C]=O;99.0416:[C]([C])[C][C]O[C]=O;101.0239:C([c]o[c])(=O)O[C];111.0438:[c]1[c][c]oc1[C]O[C];112.0516:[C]([C])[C][C][C]O[C]=O;113.0599:[C]([C])[C][C][C]O[C]=O;127.0393:[c]1[c][c]oc1C(=O)O[C];137.0585:[C]([C])[C]O[C]c1[c][c][c]o1;140.046:[c]1[c][c]oc1C(=O)O[C][C];141.0528:[c]1[c][c]oc1C(=O)O[C][C];141.0907:[C]([C])[C][C][C][C]OC([c])=O;151.112:[C]([C])[C][C][C][C]O[C][c][c][c];153.0556:[C]([C])[C]OC(c1[c][c][c]o1)=O;154.0735:[C]([C])[C]OC(c1[c][c][c]o1)=O;169.1238:[C]([C])[C][C][C][C]OC([c][c][c])=O;170.1277:[C]([C])[C][C][C][C]O[C]c([c])o[c] 196.109944372 CNP0002785 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H6-H]+;43.0169:[C2H4O-H]+;57.032:[C3H6O-H]+;68.0265:[C4H3O]+H+;71.0491:[C4H8O-H]+;79.0203:[C5H3O]+;83.0125:[C4H2O2]+H+;84.0169:[C4H6O2-2H]+;85.0279:[C4H6O2-H]+;85.0642:[C5H10O-H]+;97.0283:[C5H3O2+H]+H+;99.0416:[C5H8O2-H]+;101.0239:[C4H3O3+H]+H+;111.0438:[C6H5O2+H]+H+;112.0516:[C6H10O2-2H]+;113.0599:[C6H10O2-H]+;127.0393:[C6H5O3+H]+H+;137.0585:[C8H9O2]+;140.046:[C7H7O3]+H+;141.0528:[C7H7O3+H]+H+;141.0907:[C8H13O2]+;151.112:[C10H15O]+;153.0556:[C8H9O3]+;154.0735:[C8H9O3]+H+;169.1238:[C10H15O2+H]+H+;170.1277:[C10H15O2+2H]+H+ UHFFFAOYSA KMLFVAGUWNPADU 448.24063546402414 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;68.0265_32.7;71.0491_62.7;79.0203_50.0;83.0125_999.0;84.0169_37.2;85.0279_145.3;85.0642_42.7;97.0283_81.7;99.0416_99.9;101.0239_199.8;111.0438_145.3;112.0516_99.9;113.0599_99.9;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;169.1238_172.6;170.1277_46.3 27 74 87370 87370_CNP0002785 0.8355012830806791
0.6087452086556439 InChI=1S/C11H16O3/c1-8(7-12)5-9-3-4-10(13)11(6-9)14-2/h3-4,6,8,12-13H,5,7H2,1-2H3 1672.0;908.0;708.0;796.0;908.0;796.0;1324.0;1572.0;1572.0;1572.0;1572.0;1584.0;1572.0;1572.0;1584.0;1772.0;1324.0;1224.0;1224.0;1772.0;1572.0;908.0;1572.0;1672.0;1324.0;1324.0;1224.0;1224.0;1784.0;708.0;1684.0;1584.0;1572.0;1784.0;908.0;1224.0;1324.0;708.0;808.0;348.0;1224.0;1684.0;1772.0 2 39.0233:[C]([C])[C];41.0369:[C]([C])[C];43.0169:[C][C][O];57.032:[C]([C])[C][O];65.0382:[c][c]c([C])[c];67.0543:[C]([C])[C][c][c];68.0265:[c]([c][c])[c][O];71.0491:[C]([C][c])[C][O];79.0203:[c]([c])c([c][c])[O];79.0529:[C]([C])[C]c([c])[c];81.0692:[c][c][c][C][C][C];83.0125:c([c])(c([c])[O])[O];83.0853:[c][c][c][C][C][C];84.0169:c([c])([c]O[C])[O];85.0279:c([c])([c]O[C])[O];85.0642:[C]([C])([C][c])[C][O];91.0547:[c][c]c([C][C][C])[c];93.071:[c][c]c([C][C][C])[c];94.0423:[c]1[c][c][c][c]c1[O];95.0491:[c]([c]c([C])[c])[c][O];95.0855:[c][c]c([C][C][C])[c];97.0283:c([c])(c([c])O[C])[O];97.0657:[C]([C])([C][c][c])[C][O];99.0416:c([c])(c([c])O[C])[O];99.0807:[C]([C])([C][c][c])[C][O];104.062:[c][c]c([C][C]([C])[C])[c];105.045:[c]1[c]c([C])[c][c]c1[O];105.0686:[c][c]c([C][C]([C])[C])[c];107.086:[c][c]c([C][C]([C])[C])[c];109.0643:[c][c]c([C][C][C][O])[c];109.1015:[c][c]c([C][C]([C])[C])[c];111.0438:[c]1[c][c][c]c(c1[O])[O];112.0516:[c]([c])c(c([c])O[C])[O];113.0599:[c]([c])c(c([c])O[C])[O];119.0483:[c]1[c]c([C])[c]c([c]1)O[C];121.0764:[c]1[c]c([C])[c]c([c]1)O[C];137.0585:[c]1[c]c([C])[c]c(c1[O])O[C];141.0907:[C]([C])([C][c][c][c]O[C])[C][O];151.112:[c][c]c([C][C]([C])[C])[c][c]O[C];153.0556:[C]([C][c][c]c([c][O])O[C])[C][O];154.0735:[C]([C][c][c]c([c][O])O[C])[C][O];164.0433:[c]1[c]c([C][C][C][O])[c]c(c1[O])[O];169.1238:[c][c]c([C][C]([C])[C][O])[c][c]O[C] 196.109944372 CNP0281039 C11H16O3 39.0233:[C3H5-2H]+;41.0369:[C3H5]+;43.0169:[C2H4O-H]+;57.032:[C3H6O-H]+;65.0382:[C5H5]+;67.0543:[C5H7]+;68.0265:[C4H3O]+H+;71.0491:[C4H6O]+H+;79.0203:[C5H3O]+;79.0529:[C6H7]+;81.0692:[C6H8]+H+;83.0125:[C4H3O2]+;83.0853:[C6H8+2H]+H+;84.0169:[C4H5O2-H]+;85.0279:[C4H5O2]+;85.0642:[C5H9O]+;91.0547:[C7H9-2H]+;93.071:[C7H9]+;94.0423:[C6H3O+2H]+H+;95.0491:[C6H6O]+H+;95.0855:[C7H9+H]+H+;97.0283:[C5H6O2-H]+;97.0657:[C6H10O-H]+;99.0416:[C5H6O2]+H+;99.0807:[C6H10O]+H+;104.062:[C8H10-2H]+;105.045:[C7H5O]+;105.0686:[C8H10-H]+;107.086:[C8H10]+H+;109.0643:[C7H9O]+;109.1015:[C8H10+2H]+H+;111.0438:[C6H4O2+2H]+H+;112.0516:[C6H7O2]+H+;113.0599:[C6H7O2+H]+H+;119.0483:[C8H7O]+;121.0764:[C8H7O+H]+H+;137.0585:[C8H9O2]+;141.0907:[C8H13O2]+;151.112:[C10H13O+H]+H+;153.0556:[C8H11O3-2H]+;154.0735:[C8H11O3-H]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H15O2+H]+H+ UHFFFAOYSA JZUAKBZLLJDSTQ 408.56692827961433 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;104.062_30.9;105.045_79.0;105.0686_57.2;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;137.0585_52.7;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6 43 74 87370 87370_CNP0281039 0.8108289417675698
0.6085804967964297 InChI=1S/C11H16O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-8,12-13H,3-4H2,1-2H3 908.0;1672.0;708.0;796.0;908.0;796.0;1324.0;1572.0;1572.0;1572.0;1572.0;1584.0;1572.0;1584.0;1584.0;1784.0;1324.0;1224.0;1224.0;1784.0;1584.0;908.0;1572.0;1684.0;1324.0;1324.0;1224.0;1224.0;1784.0;708.0;1684.0;1584.0;1572.0;1784.0;908.0;1224.0;1324.0;708.0;808.0;348.0;1224.0;1684.0;1772.0 2 39.0233:[C]([C])[C];41.0369:[C]([C])[C];43.0169:[C]([C])[O];57.032:[C][C][C][O];65.0382:[c][c]c([C])[c];67.0543:[C]([C])[c][c][c];68.0265:[c][c][c]O[C];71.0491:[C]([C][C][O])[c];79.0203:[c]([c])c([c][c])[O];79.0529:[C]([C])c([c][c])[c];81.0692:[C]([C][C][C])[c][c];83.0125:c([c])(c([c])[O])[O];83.0853:[C]([C][C][C])[c][c];84.0169:c([c])([c]O[C])[O];85.0279:c([c])([c]O[C])[O];85.0642:[C]([C][C]([C])[O])[c];91.0547:[C]([C][C][C])c([c])[c];93.071:[C]([C][C][C])c([c])[c];94.0423:[c]1[c][c][c][c]c1[O];95.0491:c([C])([c])[c][c]O[C];95.0855:[C]([C][C][C])c([c])[c];97.0283:c([c])(c([c])O[C])[O];97.0657:[C]([C][C]([C])[O])[c][c];99.0416:c([c])(c([c])O[C])[O];99.0807:[C]([C][C]([C])[O])[c][c];104.062:[C]([C][C][C])c([c][c])[c];105.045:[c]1[c]c([C])[c][c]c1[O];105.0686:[C]([C][C][C])c([c][c])[c];107.086:[C]([C][C][C])c([c][c])[c];109.0643:[c][c]c([C])[c][c]O[C];109.1015:[C]([C][C][C])c([c][c])[c];111.0438:[c]1[c][c][c]c(c1[O])[O];112.0516:[c]([c])c(c([c])O[C])[O];113.0599:[c]([c])c(c([c])O[C])[O];119.0483:[c]1[c]c([C])[c]c([c]1)O[C];121.0764:[c]1[c]c([C])[c]c([c]1)O[C];137.0585:[c]1[c]c([C])[c]c(c1[O])O[C];141.0907:[C]([C][C]([C])[O])[c][c][c]O[C];151.112:[C]([C][C][C])c([c][c])[c][c]O[C];153.0556:[C]([C][C][O])[c][c]c([c][O])O[C];154.0735:[C]([C][C][O])[c][c]c([c][O])O[C];164.0433:[C]([C][C][O])c1[c][c]c(c([c]1)[O])[O];169.1238:[C]([C][C]([C])[O])c([c][c])[c][c]O[C] 196.109944372 CNP0301157 C11H16O3 39.0233:[C3H5-2H]+;41.0369:[C3H5]+;43.0169:[C2H4O-H]+;57.032:[C3H6O-H]+;65.0382:[C5H5]+;67.0543:[C5H6]+H+;68.0265:[C4H4O]+;71.0491:[C4H6O]+H+;79.0203:[C5H3O]+;79.0529:[C6H7]+;81.0692:[C6H8]+H+;83.0125:[C4H3O2]+;83.0853:[C6H8+2H]+H+;84.0169:[C4H5O2-H]+;85.0279:[C4H5O2]+;85.0642:[C5H9O]+;91.0547:[C7H9-2H]+;93.071:[C7H9]+;94.0423:[C6H3O+2H]+H+;95.0491:[C6H7O]+;95.0855:[C7H9+H]+H+;97.0283:[C5H6O2-H]+;97.0657:[C6H10O-H]+;99.0416:[C5H6O2]+H+;99.0807:[C6H10O]+H+;104.062:[C8H10-2H]+;105.045:[C7H5O]+;105.0686:[C8H10-H]+;107.086:[C8H10]+H+;109.0643:[C7H8O]+H+;109.1015:[C8H10+2H]+H+;111.0438:[C6H4O2+2H]+H+;112.0516:[C6H7O2]+H+;113.0599:[C6H7O2+H]+H+;119.0483:[C8H7O]+;121.0764:[C8H7O+H]+H+;137.0585:[C8H9O2]+;141.0907:[C8H13O2]+;151.112:[C10H13O+H]+H+;153.0556:[C8H11O3-2H]+;154.0735:[C8H11O3-H]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H15O2+H]+H+ UHFFFAOYSA GTLGHKNKLRZSMO 408.4563798639332 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;104.062_30.9;105.045_79.0;105.0686_57.2;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;137.0585_52.7;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6 43 74 87370 87370_CNP0301157 0.810756878526486
0.5953569512365541 InChI=1S/C11H16O3/c1-7-4-11(13)9(6-10(7)12)5-8(2)14-3/h4,6,8,12-13H,5H2,1-3H3 908.0;1572.0;708.0;796.0;896.0;796.0;1324.0;1584.0;1584.0;1324.0;1324.0;1684.0;1572.0;1572.0;1672.0;1224.0;1572.0;1572.0;1324.0;1324.0;1224.0;1224.0;708.0;1572.0;896.0;1224.0;1324.0;708.0;808.0;348.0;1672.0;1572.0;1224.0;1684.0;1672.0 2 39.0233:[C]([C])[C];41.0369:[C]([C])[C];43.0169:O([C])[C];57.032:[C]([C])O[C];65.0382:c([C])([c])[c][c];67.0543:[C]([C])[C][c][c];68.0265:[c]([C])c([c])[O];71.0491:[c]([C])c([c])[O];79.0203:c([C])([c][c][O])[c];83.0125:[c]([c][c][O])[c][O];84.0169:[c]([c][c][O])[c][O];85.0279:[c]([c][c][O])[c][O];85.0642:[C]([C])([C][c])O[C];94.0423:[c]([C])[c]c([c][c])[O];95.0491:[c]([C])[c]c([c][C])[O];97.0283:c([C])([c][c][O])[c][O];97.0657:[C]([C])([C][c][c])O[C];99.0416:c([C])([c][c][O])[c][O];99.0807:[C]([C])([C][c][c])O[C];105.045:c1([C])[c]c([c][c][c]1)[O];109.0643:[c]([C])[c]c(c([C])[c])[O];111.0438:[c]1[c]c([c][c]c1[O])[O];112.0516:c([C])([c][c][O])c([c])[O];113.0599:[C]([C])([C][c][c][O])O[C];119.0483:c1([C])[c]c(c([C])[c][c]1)[O];121.0764:c1([C])[c]c(c([C])[c][c]1)[O];137.0585:c1([C])[c]c(c([C])[c]c1[O])[O];140.046:[C]([C]c([c][c][O])[c][O])O[C];141.0528:[C]([C]c([c][c][O])[c][O])O[C];141.0907:[C]([C])([C]c([c])c([c])[O])O[C];151.112:[c]([C])[c][c]c([C][C]([C])O[C])[c];153.0556:[C]([C]c([c][c][O])c([c])[O])O[C];154.0735:[C]([C]c([c][c][O])c([c])[O])O[C];164.0433:[c]1[c]c(c([C][C]O[C])[c]c1[O])[O];169.1238:[c]([C])[c]c(c([C][C]([C])O[C])[c])[O] 196.109944372 CNP0235913 C11H16O3 39.0233:[C3H5-2H]+;41.0369:[C3H5]+;43.0169:[C2H4O-H]+;57.032:[C3H6O-H]+;65.0382:[C5H4]+H+;67.0543:[C5H6]+H+;68.0265:[C4H5O-H]+;71.0491:[C4H5O+H]+H+;79.0203:[C5H4O-H]+;83.0125:[C4H3O2]+;84.0169:[C4H3O2]+H+;85.0279:[C4H3O2+H]+H+;85.0642:[C5H9O]+;94.0423:[C6H6O]+;95.0491:[C6H7O]+;97.0283:[C5H6O2-H]+;97.0657:[C6H10O-H]+;99.0416:[C5H6O2]+H+;99.0807:[C6H10O]+H+;105.045:[C7H5O]+;109.0643:[C7H8O]+H+;111.0438:[C6H4O2+2H]+H+;112.0516:[C6H7O2]+H+;113.0599:[C6H10O2-H]+;119.0483:[C8H7O]+;121.0764:[C8H7O+H]+H+;137.0585:[C8H9O2]+;140.046:[C7H9O3-H]+;141.0528:[C7H9O3]+;141.0907:[C8H12O2]+H+;151.112:[C10H13O+H]+H+;153.0556:[C8H10O3-H]+;154.0735:[C8H10O3]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H15O2+H]+H+ UHFFFAOYSA OJOKJVGGOVOIJJ 399.5812325715294 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;83.0125_999.0;84.0169_37.2;85.0279_145.3;85.0642_42.7;94.0423_48.1;95.0491_281.5;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;105.045_79.0;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6 35 74 87370 87370_CNP0235913 0.8040600277863275
0.5667458996727801 InChI=1S/C11H16O3/c1-7(12)4-9-5-10(14-3)6-11(13)8(9)2/h5-7,12-13H,4H2,1-3H3 1572.0;908.0;708.0;796.0;896.0;1224.0;1324.0;1672.0;1572.0;1324.0;1224.0;1684.0;1684.0;1584.0;1584.0;1784.0;1324.0;1224.0;1224.0;1784.0;1584.0;1572.0;1572.0;1684.0;1324.0;1324.0;1224.0;1224.0;708.0;1572.0;1324.0;1224.0;1224.0;708.0;808.0;348.0;1224.0;1684.0;1672.0 2 39.0233:[C]([C])[C];41.0369:[C]([C])[C];43.0169:[C]([C])[O];57.032:[c]([c])O[C];65.0382:[c]([C])c([C])[c];67.0543:[c]([C])c([C])[c];68.0265:c([c])([c])O[C];71.0491:[C]([C])([C][c])[O];79.0203:c([c])([c][c])O[C];79.0529:[C]([C])[C][c][c][C];81.0692:[C]([C])[C][c][c][C];83.0125:c([c])([c][c][O])[O];83.0853:[C]([C])[C][c][c][C];84.0169:[c]([c][c][O])O[C];85.0279:[c]([c][c][O])O[C];85.0642:[C]([C])([C][c][c])[O];91.0547:[C]([C])[C]c([c])[c][C];93.071:[C]([C])[C]c([c])[c][C];94.0423:c([C])([c][c])c([c])[O];95.0491:c([C])([c][C])c([c])[O];95.0855:[C]([C])[C]c([c])[c][C];97.0283:c([c])([c][c][O])O[C];97.0657:[C]([C])([C][c][c][C])[O];99.0416:c([c])([c][c][O])O[C];99.0807:[C]([C])([C][c][c][C])[O];105.045:c1([C])[c][c][c][c]c1[O];109.0643:c([C])(c([C])[c])c([c])[O];111.0438:[c]([C])c([c][c]O[C])[O];112.0516:[c]([C])c([c][c]O[C])[O];113.0599:[c]([C])c([c][c]O[C])[O];119.0483:c1([C])c([C])[c][c][c]c1[O];121.0764:c1([C])[c][c]c([c][c]1)O[C];137.0585:c1([C])[c][c]c([c]c1[O])O[C];141.0907:[C]([C])([C][c]c([C])c([c])[O])[O];151.112:[C]([C])[C]c([c]c([c])O[C])[c][C];153.0556:[C]([C][c][c]c([c][c][O])O[C])[O];154.0735:[C]([C][c][c]c([c][c][O])O[C])[O];164.0433:[C]([C]c1[c]c([c]c([c]1)[O])O[C])[O];169.1238:[C]([C])([C]c([c]c([c])O[C])[c][C])[O] 196.109944372 CNP0329188 C11H16O3 39.0233:[C3H5-2H]+;41.0369:[C3H5]+;43.0169:[C2H4O-H]+;57.032:[C3H4O]+H+;65.0382:[C5H6-H]+;67.0543:[C5H6]+H+;68.0265:[C4H5O-H]+;71.0491:[C4H7O]+;79.0203:[C5H4O-H]+;79.0529:[C6H8-H]+;81.0692:[C6H8]+H+;83.0125:[C4H3O2]+;83.0853:[C6H8+2H]+H+;84.0169:[C4H5O2-H]+;85.0279:[C4H5O2]+;85.0642:[C5H8O]+H+;91.0547:[C7H9-2H]+;93.071:[C7H9]+;94.0423:[C6H6O]+;95.0491:[C6H7O]+;95.0855:[C7H9+H]+H+;97.0283:[C5H6O2-H]+;97.0657:[C6H10O-H]+;99.0416:[C5H6O2]+H+;99.0807:[C6H10O]+H+;105.045:[C7H5O]+;109.0643:[C7H8O]+H+;111.0438:[C6H8O2-H]+;112.0516:[C6H8O2]+;113.0599:[C6H8O2]+H+;119.0483:[C8H6O]+H+;121.0764:[C8H7O+H]+H+;137.0585:[C8H9O2]+;141.0907:[C8H12O2]+H+;151.112:[C10H13O+H]+H+;153.0556:[C8H10O3-H]+;154.0735:[C8H10O3]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H15O2+H]+H+ UHFFFAOYSA VOVNVNDGBNLJJB 380.3785689841215 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;105.045_79.0;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;137.0585_52.7;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6 39 74 87370 87370_CNP0329188 0.7891285735454856
0.564412703291232 InChI=1S/C11H16O3/c1-6(8(3)12)10-4-9(13)5-11(14)7(10)2/h4-6,8,12-14H,1-3H3 1572.0;1572.0;1572.0;1224.0;896.0;796.0;1324.0;1772.0;1572.0;1324.0;1324.0;1684.0;1672.0;1572.0;1324.0;1772.0;1224.0;1224.0;1224.0;1684.0;1572.0;1572.0;1584.0;1324.0;1324.0;1224.0;1224.0;708.0;1784.0;1584.0;1572.0;1684.0;896.0;1224.0;1324.0;1672.0;696.0;1224.0;1684.0;1672.0 2 39.0233:[c]([C])[c];41.0369:[C]([C])[c];43.0169:[c]([c])[O];57.032:[C]([C])([C])[O];65.0382:[C]([C])[c][c][C];67.0543:[C]([C])[c][c][C];68.0265:[c]([C])c([c])[O];71.0491:[c]([C])c([c])[O];79.0203:[c]([C])c([c][c])[O];79.0529:[C]([C])c([c])[c][C];81.0692:[C]([C])c([c])[c][C];83.0125:c([c])([c][c][O])[O];83.0853:[C]([C])c([c])[c][C];84.0169:c([c])([c][c][O])[O];85.0279:c([c])([c][c][O])[O];85.0642:[C]([C])([C]([C])[O])[c];93.071:[C]([C])([C][C])[c][c][C];94.0423:[c]([C])[c][c]c([c])[O];95.0491:[C]([C])[c][c]c([c])[O];95.0855:[C]([C])([C][C])[c][c][C];97.0283:[c]([C])c([c][c][O])[O];97.0657:[C]([C])([C]([C])[O])[c][c];99.0416:[c]([C])c([c][c][O])[O];99.0807:[C]([C])([C]([C])[O])[c][c];105.045:c1([C])[c][c][c][c]c1[O];105.0686:[C]([C])([C][C])c([c])[c][C];107.086:[C]([C])([C][C])c([c])[c][C];109.0643:[C]([C])c([c])c([C])[c][O];109.1015:[C]([C])([C][C])c([c])[c][C];111.0438:c1([c][c][c]c([c]1)[O])[O];112.0516:[c]([C])c([c]c([c])[O])[O];113.0599:[c]([C])c([c]c([c])[O])[O];121.0764:[C]([C])c([c])c([C])c([c])[O];137.0585:c1([C])c([c]c([c]c1[O])[O])[C];141.0907:[C]([C])([C]([C])[O])[c]c([C])[c][O];151.112:[C]([C])([C][C])c([c])c([C])c([c])[O];153.0556:[C]([C])([C][c][c]c([c][c][O])[O])[O];154.0735:[C]([C])([C][c][c]c([c][c][O])[O])[O];164.0433:[C]([C])([C]c1[c]c([c]c([c]1)[O])[O])[O];169.1238:[C]([C])([C]([C])[O])c([c])c([C])c([c])[O] 196.109944372 CNP0262448 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H4]+H+;43.0169:[C2H2O]+H+;57.032:[C3H6O-H]+;65.0382:[C5H7-2H]+;67.0543:[C5H7]+;68.0265:[C4H5O-H]+;71.0491:[C4H5O+H]+H+;79.0203:[C5H4O-H]+;79.0529:[C6H8-H]+;81.0692:[C6H8]+H+;83.0125:[C4H4O2-H]+;83.0853:[C6H8+2H]+H+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H9O]+;93.071:[C7H10-H]+;94.0423:[C6H6O]+;95.0491:[C6H7O]+;95.0855:[C7H10]+H+;97.0283:[C5H6O2-H]+;97.0657:[C6H10O-H]+;99.0416:[C5H6O2]+H+;99.0807:[C6H10O]+H+;105.045:[C7H5O]+;105.0686:[C8H11-2H]+;107.086:[C8H11]+;109.0643:[C7H9O]+;109.1015:[C8H11+H]+H+;111.0438:[C6H4O2+2H]+H+;112.0516:[C6H7O2]+H+;113.0599:[C6H7O2+H]+H+;121.0764:[C8H10O-H]+;137.0585:[C8H8O2]+H+;141.0907:[C8H13O2]+;151.112:[C10H13O+H]+H+;153.0556:[C8H10O3-H]+;154.0735:[C8H10O3]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H15O2+H]+H+ UHFFFAOYSA ZYUVGYBAPZYKSA 378.8126151743372 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;105.045_79.0;105.0686_57.2;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;137.0585_52.7;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6 40 74 87370 87370_CNP0262448 0.7889795326965632
0.5635675363911983 InChI=1S/C11H16O3/c1-8-4-5-9(10(13)6-8)11(2,7-12)14-3/h4-6,12-13H,7H2,1-3H3 1324.0;1572.0;1224.0;1224.0;896.0;708.0;1324.0;1324.0;1224.0;1324.0;708.0;1672.0;1572.0;1772.0;1772.0;1672.0;1684.0;808.0;796.0;896.0;1672.0;1324.0;1572.0;1784.0;448.0;1572.0;1572.0;1324.0;1672.0;1672.0;1572.0;1672.0;1572.0;1672.0;1684.0;1672.0 2 39.0233:[c]([C])[c];41.0369:[c]([C])[c];43.0169:[c]([c])[O];57.032:[C]([C])[C][O];65.0382:[c][c]c([C])[c];67.0543:[c][c]c([C])[c];68.0265:[c]([C])[c][c][O];71.0491:[C]([C])([C])O[C];79.0203:[c][c][c][c][c][O];79.0529:[c]([c]c([C])[c])[c];81.0692:[c]([c]c([C])[c])[c];84.0169:[C]([C][O])([c])O[C];85.0279:[C]([C][O])([c])O[C];85.0642:C([C])([C])([c])O[C];91.0547:[c]1[c]c([C])[c][c][c]1;94.0423:[c]1[c][c][c]c([c]1)[O];95.0491:[c]1[c][c][c]c([c]1)[O];97.0283:[c]([c][C]([C])O[C])[O];97.0657:[c][c]c([C])[c][c][O];99.0416:[c]([c])[C]([C][O])O[C];99.0807:[c]([c])C([C])([C])O[C];109.0643:[c]1[c]c([C])[c]c([c]1)[O];111.0438:c([c])([c][O])[C]([C])O[C];112.0516:c([c])([c][O])[C]([C])O[C];113.0599:[c]([c])C([C])([C][O])O[C];121.0764:[c]([c][c][C])[c][C]([C])O[C];127.0393:c([c])([c][O])[C]([C][O])O[C];137.0585:[c]([c])c(c([c])[O])[C]([C])O[C];140.046:c([c])(c([c])[O])[C]([C][O])O[C];141.0528:c([c])(c([c])[O])[C]([C][O])O[C];141.0907:[c]([c][c])[c]C([C])([C][O])O[C];151.112:[c]([c]c([C])[c])[c]C([C])([C])O[C];153.0556:[c]([c])c(c([c])[O])[C]([C][O])O[C];154.0735:[c]([c])c(c([c])[O])[C]([C][O])O[C];164.0433:[c]1[c][c][c]c(c1[C]([C][O])O[C])[O];169.1238:[c]([c]c([C])[c])[c]C([C])([C][O])O[C] 196.109944372 CNP0204397 C11H16O3 39.0233:[C3H4-H]+;41.0369:[C3H4]+H+;43.0169:[C2H2O]+H+;57.032:[C3H5O]+;65.0382:[C5H6-H]+;67.0543:[C5H6]+H+;68.0265:[C4H5O-H]+;71.0491:[C4H7O]+;79.0203:[C5H4O-H]+;79.0529:[C6H6]+H+;81.0692:[C6H6+2H]+H+;84.0169:[C4H6O2-2H]+;85.0279:[C4H6O2-H]+;85.0642:[C5H7O+H]+H+;91.0547:[C7H5+H]+H+;94.0423:[C6H4O+H]+H+;95.0491:[C6H4O+2H]+H+;97.0283:[C5H6O2-H]+;97.0657:[C6H7O+H]+H+;99.0416:[C5H7O2]+;99.0807:[C6H8O+2H]+H+;109.0643:[C7H7O+H]+H+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H10O2-H]+;121.0764:[C8H10O-H]+;127.0393:[C6H8O3-H]+;137.0585:[C8H9O2]+;140.046:[C7H9O3-H]+;141.0528:[C7H9O3]+;141.0907:[C8H11O2+H]+H+;151.112:[C10H13O+H]+H+;153.0556:[C8H10O3-H]+;154.0735:[C8H10O3]+;164.0433:[C9H10O3-2H]+;169.1238:[C10H15O2+H]+H+ UHFFFAOYSA UIFXVMBLXKQBOK 378.24537088342447 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;94.0423_48.1;95.0491_281.5;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6 36 74 87370 87370_CNP0204397 0.7868429468963138
0.5583700970205965 InChI=1S/C11H16O3/c1-3-14-11(8(2)12)9-4-6-10(13)7-5-9/h4-8,11-13H,3H2,1-2H3 808.0;1572.0;1772.0;1224.0;896.0;796.0;1324.0;1572.0;1772.0;1224.0;1572.0;1672.0;1784.0;1684.0;708.0;348.0;448.0;1784.0;1572.0;1584.0;1684.0;808.0;908.0;1684.0;1584.0;1572.0;1672.0;696.0;1684.0;1584.0;1224.0;1684.0;708.0 2 39.0233:[c]([c])[c];41.0369:[c]([c])[c];43.0169:[c]([c])[O];57.032:[C]([C])O[C];65.0382:[c][c][c][c][c];67.0543:[c][c][c][c][c];68.0265:[c]([c])c([c])[O];71.0491:[C]([C])O[C][c];79.0203:[c]([c][c])c([c])[O];84.0169:[C]([C])([C]([c])[O])[O];85.0279:[C]([C])([C]([c])[O])[O];85.0642:[C]([C])O[C][C][C];94.0423:[c]1[c][c][c][c]c1[O];95.0491:[c]1[c][c][c][c]c1[O];97.0283:[C]([C])([C]([c][c])[O])[O];97.0657:[C]([C])O[C]c([c])[c];99.0416:[C]([C])([C]([c][c])[O])[O];99.0807:[C]([C])O[C]([C][C])[c];105.045:[c]1[c]c([c][c]c1[O])[C];109.0643:[c]1[c]c([c][c]c1[O])[C];111.0438:[C]([C])([C](c([c])[c])[O])[O];112.0516:[C]([C])([C](c([c])[c])[O])[O];113.0599:[C]([C])([C]([c][c])O[C])[O];121.0764:[C]([C])O[C]c([c][c])[c][c];137.0585:[c]1[c]c([c][c]c1[O])[C]O[C];140.046:[c]([c][c][C]([C]([C])[O])[O])[c][O];141.0528:[c]([c][c][C]([C]([C])[O])[O])[c][O];141.0907:[C]([C])O[C]([C]([C])[O])c([c])[c];151.112:[C]([C])O[C]([C][C])c([c][c])[c][c];153.0556:[c]1[c]c([c][c]c1[O])[C]([C][O])[O];154.0735:[c]1[c]c([c][c]c1[O])[C]([C][O])[O];164.0433:[c]1[c]c([c][c]c1[O])[C]([C][O])O[C];169.1238:[C]([C])O[C]([C]([C])[O])c([c][c])[c][c] 196.109944372 CNP0200965 C11H16O3 39.0233:[C3H2]+H+;41.0369:[C3H2+2H]+H+;43.0169:[C2H2O]+H+;57.032:[C3H6O-H]+;65.0382:[C5H4]+H+;67.0543:[C5H4+2H]+H+;68.0265:[C4H4O]+;71.0491:[C4H6O]+H+;79.0203:[C5H4O-H]+;84.0169:[C4H6O2-2H]+;85.0279:[C4H6O2-H]+;85.0642:[C5H9O]+;94.0423:[C6H5O]+H+;95.0491:[C6H5O+H]+H+;97.0283:[C5H7O2-2H]+;97.0657:[C6H8O]+H+;99.0416:[C5H7O2]+;99.0807:[C6H9O+H]+H+;105.045:[C7H6O-H]+;109.0643:[C7H6O+2H]+H+;111.0438:[C6H8O2-H]+;112.0516:[C6H8O2]+;113.0599:[C6H9O2]+;121.0764:[C8H10O-H]+;137.0585:[C8H8O2]+H+;140.046:[C7H9O3-H]+;141.0528:[C7H9O3]+;141.0907:[C8H13O2]+;151.112:[C10H13O+H]+H+;153.0556:[C8H8O3]+H+;154.0735:[C8H8O3+H]+H+;164.0433:[C9H10O3-2H]+;169.1238:[C10H15O2+H]+H+ UHFFFAOYSA DEWMLNMGECEYBQ 374.7570447194192 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;84.0169_37.2;85.0279_145.3;85.0642_42.7;94.0423_48.1;95.0491_281.5;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;105.045_79.0;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;151.112_66.3;153.0556_28.2;154.0735_99.9;164.0433_29.1;169.1238_172.6 33 74 87370 87370_CNP0200965 0.784900386700091
0.5369906951720824 InChI=1S/C11H16O3/c1-8(12)3-2-4-9-5-10(13)7-11(14)6-9/h5-8,12-14H,2-4H2,1H3 908.0;708.0;796.0;796.0;1324.0;1672.0;908.0;1572.0;796.0;1584.0;1672.0;1572.0;1324.0;1684.0;1224.0;1224.0;1572.0;1684.0;908.0;1572.0;1584.0;1224.0;1572.0;1324.0;1224.0;708.0;1784.0;1584.0;1572.0;1684.0;448.0;1672.0;1772.0;708.0;808.0;348.0;1224.0;1684.0 2 39.0233:[C]([C])[C];41.0369:[C]([C])[C];43.0169:[C]([C])[O];57.032:[C]([C])[C][O];65.0382:[C]([C])c([c])[c];67.0543:[C]([C][C])[C][C];68.0265:[c]([C])[c][c][O];71.0491:[C]([C][C])[C][O];79.0203:[c]([c])[c]c([c])[O];79.0529:[C][C][C]c([c])[c];81.0692:[C][C][C]c([c])[c];83.0125:c([c])([c][c][O])[O];83.0853:[C]([C][C][c])[C][C];84.0169:c([c])([c][c][O])[O];85.0279:c([c])([c][c][O])[O];85.0642:[C]([C][C][c])[C][O];93.071:[C]([C][C][c][c])[C][C];94.0423:[c]1[c][c][c]c([c]1)[O];95.0491:[C]([C])[c][c]c([c])[O];95.0855:[C]([C][C][c][c])[C][C];97.0283:c([c])([c]c([c])[O])[O];97.0657:[C]([C][C][c][c])[C][O];99.0416:c([c])([c]c([c])[O])[O];99.0807:[C]([C][C][c])[C]([C])[O];105.045:c1([C])[c][c][c]c([c]1)[O];105.0686:[C]([C][C]c([c])[c])[C][C];107.086:[C]([C][C]c([c])[c])[C][C];109.0643:[C]([C])c([c])[c]c([c])[O];109.1015:[C]([C][C]c([c])[c])[C][C];111.0438:[c]1[c]c([c]c([c]1)[O])[O];112.0516:[c]([C])[c]c([c][c][O])[O];113.0599:[c]([C])[c]c([c][c][O])[O];119.0483:[C]([C])c1[c][c][c]c([c]1)[O];121.0764:[C]([C])c1[c][c][c]c([c]1)[O];137.0585:[C]([C])c1[c]c([c]c([c]1)[O])[O];141.0907:[C]([C][C][c][c][c][O])[C]([C])[O];151.112:[C]([C][C]c([c])[c]c([c])[O])[C][C];169.1238:[C]([C][C]c([c])[c]c([c])[O])[C]([C])[O] 196.109944372 CNP0087307 C11H16O3 39.0233:[C3H5-2H]+;41.0369:[C3H5]+;43.0169:[C2H4O-H]+;57.032:[C3H6O-H]+;65.0382:[C5H6-H]+;67.0543:[C5H9-2H]+;68.0265:[C4H4O]+;71.0491:[C4H8O-H]+;79.0203:[C5H3O]+;79.0529:[C6H8-H]+;81.0692:[C6H8]+H+;83.0125:[C4H4O2-H]+;83.0853:[C6H9+H]+H+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H8O]+H+;93.071:[C7H10-H]+;94.0423:[C6H3O+2H]+H+;95.0491:[C6H7O]+;95.0855:[C7H10]+H+;97.0283:[C5H5O2]+;97.0657:[C6H9O]+;99.0416:[C5H5O2+H]+H+;99.0807:[C6H11O]+;105.045:[C7H5O]+;105.0686:[C8H11-2H]+;107.086:[C8H11]+;109.0643:[C7H8O]+H+;109.1015:[C8H11+H]+H+;111.0438:[C6H5O2+H]+H+;112.0516:[C6H6O2+H]+H+;113.0599:[C6H6O2+2H]+H+;119.0483:[C8H7O]+;121.0764:[C8H7O+H]+H+;137.0585:[C8H9O2]+;141.0907:[C8H13O2]+;151.112:[C10H13O+H]+H+;169.1238:[C10H15O2+H]+H+ UHFFFAOYSA PIJHLJYFYMNUMA 360.4079929034828 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;83.0853_42.7;84.0169_37.2;85.0279_145.3;85.0642_42.7;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;105.045_79.0;105.0686_57.2;107.086_40.0;109.0643_72.7;109.1015_42.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;137.0585_52.7;141.0907_30.0;151.112_66.3;169.1238_172.6 38 74 87370 87370_CNP0087307 0.7766162492119287
0.5275541799205192 InChI=1S/C11H16O3/c1-5-8-6-9(12-2)11(14-4)10(7-8)13-3/h6-7H,5H2,1-4H3 808.0;1572.0;1224.0;1224.0;908.0;1224.0;1584.0;1224.0;1572.0;1772.0;1772.0;1584.0;1784.0;1684.0;1584.0;1324.0;1772.0;1672.0;1572.0;1584.0;1224.0;1224.0;1324.0;1324.0;1572.0;1572.0;1672.0;1784.0;1584.0;1584.0;808.0;1584.0;1324.0;1224.0;708.0 2 39.0233:[c]([C])[c];41.0369:[C]([C])[c];43.0169:O([C])[c];57.032:[c]([c])O[C];65.0382:[C]([C])[c][c][c];67.0543:[C]([C])c([c])[c];68.0265:[c][c][c]O[C];71.0491:[c][c][c]O[C];79.0203:[c]([c])[c][c]O[C];79.0529:[C]([C])c([c])[c][c];81.0692:[C]([C])c([c])[c][c];83.0125:c([c])([c]O[C])[O];84.0169:c([c])([c]O[C])[O];85.0279:[c]([c]O[C])O[C];85.0642:[c]([C])[c][c]O[C];94.0423:c([C])([c])[c][c]O[C];95.0491:c([C])([c])[c][c]O[C];97.0283:c([c])([c]O[C])O[C];97.0657:[C]([C])[c][c][c]O[C];99.0416:c([c])([c]O[C])O[C];99.0807:[C]([C])[c][c][c]O[C];109.0643:[C]([C])c([c])[c][c]O[C];111.0438:[c][c]c([c]O[C])O[C];112.0516:[c][c]c([c]O[C])O[C];113.0599:[c][c]c([c]O[C])O[C];119.0483:[C]([C])c([c])[c][c][c]O[C];121.0764:[C]([C])c([c])[c][c][c]O[C];127.0393:c([c])(c([c]O[C])O[C])[O];137.0585:[c]1[c][c]c(c([c]1)O[C])O[C];140.046:c([c])(c(c([c])O[C])O[C])[O];141.0528:c([c])(c([c]O[C])O[C])O[C];141.0907:[C]([C])[c][c]c([c]O[C])O[C];153.0556:[c]1[c]c(c(c([c]1)O[C])O[C])[O];154.0735:[c]1[c]c(c(c([c]1)O[C])O[C])[O];164.0433:c1([C])[c]c(c(c([c]1)O[C])O[C])[O] 196.109944372 CNP0190769 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H5]+;43.0169:[C2H3O]+;57.032:[C3H4O]+H+;65.0382:[C5H5]+;67.0543:[C5H7]+;68.0265:[C4H4O]+;71.0491:[C4H4O+2H]+H+;79.0203:[C5H5O-2H]+;79.0529:[C6H6]+H+;81.0692:[C6H6+2H]+H+;83.0125:[C4H4O2-H]+;84.0169:[C4H4O2]+;85.0279:[C4H6O2-H]+;85.0642:[C5H6O+2H]+H+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;97.0283:[C5H5O2]+;97.0657:[C6H9O]+;99.0416:[C5H7O2]+;99.0807:[C6H9O+H]+H+;109.0643:[C7H10O-H]+;111.0438:[C6H7O2]+;112.0516:[C6H7O2]+H+;113.0599:[C6H7O2+H]+H+;119.0483:[C8H9O-2H]+;121.0764:[C8H9O]+;127.0393:[C6H7O3]+;137.0585:[C8H7O2+H]+H+;140.046:[C7H8O3]+;141.0528:[C7H10O3-H]+;141.0907:[C8H12O2]+H+;153.0556:[C8H8O3]+H+;154.0735:[C8H8O3+H]+H+;164.0433:[C9H10O3-2H]+ UHFFFAOYSA AZARHELIPHKHED 354.0745581672829 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;84.0169_37.2;85.0279_145.3;85.0642_42.7;94.0423_48.1;95.0491_281.5;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;127.0393_109.0;137.0585_52.7;140.046_472.3;141.0528_43.6;141.0907_30.0;153.0556_28.2;154.0735_99.9;164.0433_29.1 35 74 87370 87370_CNP0190769 0.770059714046985
0.4808937659396727 InChI=1S/C11H16O3/c12-10-8-9(10)6-4-2-1-3-5-7-11(13)14/h8H,1-7H2,(H,13,14) 896.0;696.0;808.0;808.0;696.0;1091.0;796.0;896.0;348.0;808.0;1091.0;896.0;696.0;808.0;1291.0;1091.0;448.0;348.0;896.0;448.0;808.0;1291.0;1091.0;348.0;1044.0;1044.0;1291.0;348.0 2 39.0233:[C]([C])[C];41.0369:[C]([C])[C];43.0169:[C]([C])=O;57.032:[C]([C])[C]=O;65.0382:[C]([C])c1[c][c]1;67.0543:[C][C][C][C][C];68.0265:c1([C])[c]c1=O;71.0491:[C]([C])[C][C]=O;79.0529:[C]([C])[C]c1[c][c]1;81.0692:[C]([C][C][C][C])[C];83.0853:[C]([C][C][C][C])[C];85.0642:[C]([C])[C][C][C]=O;91.0547:[C]([C])[C][C]c1[c][c]1;93.071:[C]([C])[C][C]c1[c][c]1;94.0423:[C]([C])[C]c1[c]c1=O;95.0491:[C]([C])[C]c1[c]c1=O;95.0855:[C]([C][C][C][C])[C][C];97.0657:[C]([C])[C]c1[c]c1=O;99.0807:[C][C][C][C][C][C]=O;105.0686:[C]([C][C])[C][C]c1[c][c]1;107.086:[C]([C][C])[C][C]c1[c][c]1;109.0643:[C]([C])[C][C]c1[c]c1=O;109.1015:[C]([C][C][C])[C][C][c][c];123.1171:[C]([C][C][C][C])[C][C][c][c];133.1003:[C]([C][C][C][C])[C][C]c1[c][c]1;151.112:[C]([C][C][C][C])[C][C]c1[c]c1=O;169.1238:[C]([C][C][C][C]C(=O)[O])[C][C][c][c];170.1277:[C]([C][C][C][C]C(=O)[O])[C][C][c][c] 196.109944372 CNP0103844 C11H16O3 39.0233:[C3H5-2H]+;41.0369:[C3H5]+;43.0169:[C2HO+H]+H+;57.032:[C3H3O+H]+H+;65.0382:[C5H5]+;67.0543:[C5H9-2H]+;68.0265:[C4H3O]+H+;71.0491:[C4H5O+H]+H+;79.0529:[C6H7]+;81.0692:[C6H11-2H]+;83.0853:[C6H11]+;85.0642:[C5H7O+H]+H+;91.0547:[C7H9-2H]+;93.071:[C7H9]+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;95.0855:[C7H13-2H]+;97.0657:[C6H7O+H]+H+;99.0807:[C6H9O+H]+H+;105.0686:[C8H11-2H]+;107.086:[C8H11]+;109.0643:[C7H9O]+;109.1015:[C8H13]+;123.1171:[C9H14]+H+;133.1003:[C10H15-2H]+;151.112:[C10H14O]+H+;169.1238:[C10H16O2]+H+;170.1277:[C10H16O2+H]+H+ UHFFFAOYSA GZQURNFPUYOHDR 322.75784020163275 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0529_49.0;81.0692_245.2;83.0853_42.7;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0657_29.1;99.0807_127.1;105.0686_57.2;107.086_40.0;109.0643_72.7;109.1015_42.7;123.1171_118.1;133.1003_54.5;151.112_66.3;169.1238_172.6;170.1277_46.3 28 74 87370 87370_CNP0103844 0.7436047797805388
0.4774265533837264 InChI=1S/C11H16O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-6,8,12H,3-4,7H2,1-2H3 908.0;1684.0;708.0;1224.0;920.0;1224.0;1572.0;1572.0;1324.0;1224.0;1684.0;1572.0;1672.0;1684.0;1584.0;1324.0;1224.0;1684.0;1584.0;1572.0;1572.0;1784.0;1584.0;1224.0;1224.0;1324.0;708.0;1324.0;1324.0;1224.0;1224.0;708.0;808.0;348.0;1224.0;1784.0 2 39.0233:[C][C][C];41.0369:[C][C][C];43.0169:O([C])[c];57.032:[c]([c])O[C];65.0382:[c][c]c([C])[c];67.0543:[C]([C])[c][c][c];68.0265:[c]([c])[c]O[C];71.0491:[C]([C][C][O])[c];79.0203:[c]([c])c([c])O[C];79.0529:[C]([C])c([c][c])[c];81.0692:[C]([C])c([c][c])[c];83.0125:c([c])([c]O[C])[O];84.0169:c([c])([c]O[C])[O];85.0279:[c]([c]O[C])O[C];85.0642:[C]([C][C][O])[c][c];91.0547:[C]([C][C])c([c][c])[c];93.071:[C]([C][C])c([c][c])[c];94.0423:[c][c][c][c][c]O[C];95.0491:c([C])([c])[c][c]O[C];95.0855:[C]([C][C])c([c][c])[c];97.0283:c([c])(c([c])O[C])[O];97.0657:[C]([C][C][O])c([c])[c];99.0416:c([c])([c]O[C])O[C];99.0807:[C]([C][C][O])c([c])[c];105.045:[c]1[c][c][c]c([c]1)O[C];109.0643:[C]([C][C][O])c([c][c])[c];111.0438:c([c])(c([c])O[C])O[C];112.0516:c([c])(c([c])O[C])O[C];113.0599:c([c])(c([c])O[C])O[C];119.0483:[c]1[c]c([C])[c]c([c]1)O[C];121.0764:[c]1[c]c([C])[c]c([c]1)O[C];137.0585:[c]1[c][c][c]c(c1O[C])O[C];141.0907:[C]([C][C][O])c([c])[c][c]O[C];153.0556:[C]([C][C][O])[c][c]c([c][O])O[C];154.0735:[C]([C][C][O])[c][c]c([c][O])O[C];164.0433:[C]([C][C][O])c1[c][c]c(c([c]1)[O])[O] 196.109944372 CNP0252849 C11H16O3 39.0233:[C3H5-2H]+;41.0369:[C3H5]+;43.0169:[C2H3O]+;57.032:[C3H4O]+H+;65.0382:[C5H5]+;67.0543:[C5H6]+H+;68.0265:[C4H5O-H]+;71.0491:[C4H7O]+;79.0203:[C5H4O-H]+;79.0529:[C6H7]+;81.0692:[C6H7+H]+H+;83.0125:[C4H4O2-H]+;84.0169:[C4H4O2]+;85.0279:[C4H6O2-H]+;85.0642:[C5H8O]+H+;91.0547:[C7H8-H]+;93.071:[C7H8]+H+;94.0423:[C6H6O]+;95.0491:[C6H7O]+;95.0855:[C7H8+2H]+H+;97.0283:[C5H5O2]+;97.0657:[C6H9O]+;99.0416:[C5H7O2]+;99.0807:[C6H9O+H]+H+;105.045:[C7H5O]+;109.0643:[C7H10O-H]+;111.0438:[C6H8O2-H]+;112.0516:[C6H8O2]+;113.0599:[C6H8O2]+H+;119.0483:[C8H7O]+;121.0764:[C8H7O+H]+H+;137.0585:[C8H9O2]+;141.0907:[C8H12O2]+H+;153.0556:[C8H11O3-2H]+;154.0735:[C8H11O3-H]+;164.0433:[C9H10O3-2H]+ UHFFFAOYSA ZISWRXJZUKDIOO 320.430777313033 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;95.0855_36.3;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;105.045_79.0;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;137.0585_52.7;141.0907_30.0;153.0556_28.2;154.0735_99.9;164.0433_29.1 36 74 87370 87370_CNP0252849 0.7451697620697288
0.3958205985095274 InChI=1S/C11H16O3/c1-11(2,12)8-5-9(13-3)7-10(6-8)14-4/h5-7,12H,1-4H3 908.0;708.0;796.0;896.0;1224.0;1684.0;1584.0;1324.0;1224.0;1684.0;1584.0;1684.0;1684.0;1584.0;1584.0;1224.0;1572.0;1572.0;1584.0;1224.0;1224.0;1324.0;708.0;1584.0;1324.0;1224.0;1224.0;1784.0;1584.0;348.0;1224.0 2 39.0233:[C]([C])[C];41.0369:[C]([C])[C];43.0169:[C]([C])[O];57.032:[c]([c])O[C];65.0382:[c]([c])[C]([C])[C];67.0543:[c]([c])[C]([C])[C];68.0265:c([c])([c])O[C];71.0491:C([C])([C])([c])[O];79.0203:[c]([c])[c][c]O[C];79.0529:c([c])([c])[C]([C])[C];81.0692:c([c])([c])[C]([C])[C];83.0125:[c]([c][c]O[C])[O];84.0169:[c]([c][c]O[C])[O];85.0279:[c]([c][c]O[C])[O];85.0642:[c]([c])C([C])([C])[O];94.0423:[c]([c])[c]c([c])O[C];95.0491:[c]([c])[c]c([c])O[C];97.0283:c([c])([c][c]O[C])[O];97.0657:c([c])([c])C([C])([C])[O];99.0416:[c]([c][c]O[C])O[C];99.0807:c([c])([c])C([C])([C])[O];105.045:[c]1[c][c][c]c([c]1)O[C];109.0643:[c]([c][c][c])C([C])([C])[O];111.0438:c([c])([c][c]O[C])O[C];112.0516:c([c])([c][c]O[C])O[C];113.0599:c([c])([c][c]O[C])O[C];119.0483:c([c])([c][c][c])C([C])([C])[O];121.0764:c([c])([c][c][c])C([C])([C])[O];137.0585:[c]1[c]c([c]c([c]1)O[C])O[C];141.0907:[c]([c]c([c])O[C])C([C])([C])[O];164.0433:c1([c]c([c]c([c]1)O[C])O[C])[C][O] 196.109944372 CNP0085705 C11H16O3 39.0233:[C3H5-2H]+;41.0369:[C3H5]+;43.0169:[C2H4O-H]+;57.032:[C3H4O]+H+;65.0382:[C5H6-H]+;67.0543:[C5H6]+H+;68.0265:[C4H5O-H]+;71.0491:[C4H7O]+;79.0203:[C5H4O-H]+;79.0529:[C6H7]+;81.0692:[C6H7+H]+H+;83.0125:[C4H4O2-H]+;84.0169:[C4H4O2]+;85.0279:[C4H4O2]+H+;85.0642:[C5H8O]+H+;94.0423:[C6H6O]+;95.0491:[C6H6O]+H+;97.0283:[C5H5O2]+;97.0657:[C6H9O]+;99.0416:[C5H7O2]+;99.0807:[C6H9O+H]+H+;105.045:[C7H5O]+;109.0643:[C7H8O]+H+;111.0438:[C6H8O2-H]+;112.0516:[C6H8O2]+;113.0599:[C6H8O2]+H+;119.0483:[C8H9O-2H]+;121.0764:[C8H9O]+;137.0585:[C8H9O2]+;141.0907:[C8H12O2]+H+;164.0433:[C9H10O3-2H]+ UHFFFAOYSA HJWIHSLWFROGED 265.6599243548506 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0203_50.0;79.0529_49.0;81.0692_245.2;83.0125_999.0;84.0169_37.2;85.0279_145.3;85.0642_42.7;94.0423_48.1;95.0491_281.5;97.0283_81.7;97.0657_29.1;99.0416_99.9;99.0807_127.1;105.045_79.0;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;119.0483_31.8;121.0764_36.3;137.0585_52.7;141.0907_30.0;164.0433_29.1 31 74 87370 87370_CNP0085705 0.704874383779717
0.3654224432352327 InChI=1S/C11H16O3/c12-7-6-10(13)11(14)8-9-4-2-1-3-5-9/h1-5,10-14H,6-8H2 1224.0;1324.0;796.0;708.0;1224.0;1324.0;1672.0;1672.0;448.0;1772.0;1772.0;908.0;1772.0;348.0;448.0;1672.0;1572.0;1772.0;1672.0;908.0;808.0;348.0;908.0;1572.0;1672.0;1572.0;1572.0;348.0;1672.0;1684.0 2 39.0233:[c]([c])[c];41.0369:[c]([c])[c];43.0169:[C]([C])[O];57.032:[C][C][C][O];65.0382:[c]([c][c][c])[c];67.0543:[c]([c][c][c])[c];68.0265:[c]([c])[C][C][O];71.0491:[c]([c])[C][C][O];79.0529:[c]1[c][c][c][c][c]1;81.0692:[c]([c])c([c][c])[C];84.0169:[c][C][C]([C][O])[O];85.0279:[C][C][C]([C][O])[O];85.0642:[c]([c])[c][C][C][O];91.0547:[c]1[c][c][c]c([c]1)[C];93.071:[c]1[c][c][c]c([c]1)[C];94.0423:[c]([c])c([c])[C][C][O];95.0491:[c]([c])c([c])[C][C][O];97.0283:[c]([c])[C][C]([C][O])[O];97.0657:[c]([c])c([c])[C][C][O];99.0416:[C][C][C]([C]([C])[O])[O];104.062:[c]1[c][c][c]c([c]1)[C][C];105.045:[C]([C][C]([C][O])[O])[O];105.0686:[c]1[c][c][c]c([c]1)[C][C];109.0643:[c]([c])c([c][c])[C][C][O];111.0438:[c]([c])[c][C][C]([C][O])[O];112.0516:[c]([c])[c][C][C]([C][O])[O];113.0599:[c]([c])[c][C][C]([C][O])[O];121.0764:[c]1[c][c][c]c([c]1)[C][C][O];137.0585:[c]([c])c([c][c])[C][C]([C][O])[O];141.0907:[c]([c])[c][C][C]([C]([C][C])[O])[O] 196.109944372 CNP0366268 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H3+H]+H+;43.0169:[C2H4O-H]+;57.032:[C3H4O]+H+;65.0382:[C5H5]+;67.0543:[C5H5+H]+H+;68.0265:[C4H5O-H]+;71.0491:[C4H5O+H]+H+;79.0529:[C6H5+H]+H+;81.0692:[C6H6+2H]+H+;84.0169:[C4H6O2-2H]+;85.0279:[C4H7O2-2H]+;85.0642:[C5H6O+2H]+H+;91.0547:[C7H7]+;93.071:[C7H7+H]+H+;94.0423:[C6H7O-H]+;95.0491:[C6H7O]+;97.0283:[C5H7O2-2H]+;97.0657:[C6H7O+H]+H+;99.0416:[C5H9O2-2H]+;104.062:[C8H6+H]+H+;105.045:[C4H9O3]+;105.0686:[C8H6+2H]+H+;109.0643:[C7H8O]+H+;111.0438:[C6H8O2-H]+;112.0516:[C6H8O2]+;113.0599:[C6H8O2]+H+;121.0764:[C8H9O]+;137.0585:[C8H10O2-H]+;141.0907:[C8H11O2+H]+H+ UHFFFAOYSA NBMFDNRJHLWVHY 245.25782385501583 39.0233_30.0;41.0369_40.0;43.0169_39.1;57.032_32.7;65.0382_51.8;67.0543_90.8;68.0265_32.7;71.0491_62.7;79.0529_49.0;81.0692_245.2;84.0169_37.2;85.0279_145.3;85.0642_42.7;91.0547_78.1;93.071_62.7;94.0423_48.1;95.0491_281.5;97.0283_81.7;97.0657_29.1;99.0416_99.9;104.062_30.9;105.045_79.0;105.0686_57.2;109.0643_72.7;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;137.0585_52.7;141.0907_30.0 30 74 87370 87370_CNP0366268 0.6866258370829121
0.2593252618096015 InChI=1S/C11H16O3/c12-7-11(8-13,9-14)6-10-4-2-1-3-5-10/h1-5,12-14H,6-9H2 1224.0;1324.0;348.0;1224.0;1324.0;1672.0;1572.0;448.0;1572.0;1772.0;448.0;896.0;348.0;1672.0;448.0;1684.0;1772.0;908.0 2 39.0233:[c]([c])[c];41.0369:[c]([c])[c];65.0382:[c]([c][c][c])[c];67.0543:[c]([c][c][c])[c];79.0529:[c]1[c][c][c][c][c]1;81.0692:[c]([c])c([c][c])[C];85.0279:[C]([C])([C][O])[C][O];91.0547:[c]1[c][c][c]c([c]1)[C];93.071:[c]1[c][c][c]c([c]1)[C];97.0283:[c][C][C]([C][O])[C][O];99.0416:C([C])([C])([C][O])[C][O];105.045:[C]([C][O])([C][O])[C][O];111.0438:[c]([c])[C][C]([C][O])[C][O];112.0516:[c]([c])[C][C]([C][O])[C][O];113.0599:[c]([c])[C][C]([C][O])[C][O];121.0764:C([C])([C][O])([C][O])[C][O];137.0585:[c]([c])c([c])[C][C]([C][O])[C][O];141.0907:[c]([c])[c][C]C([C])([C][O])[C][O] 196.109944372 CNP0153346 C11H16O3 39.0233:[C3H3]+;41.0369:[C3H3+H]+H+;65.0382:[C5H5]+;67.0543:[C5H5+H]+H+;79.0529:[C6H5+H]+H+;81.0692:[C6H6+2H]+H+;85.0279:[C4H7O2-2H]+;91.0547:[C7H7]+;93.071:[C7H7+H]+H+;97.0283:[C5H7O2-2H]+;99.0416:[C5H9O2-2H]+;105.045:[C4H9O3]+;111.0438:[C6H8O2-H]+;112.0516:[C6H8O2]+;113.0599:[C6H8O2]+H+;121.0764:[C5H11O3+H]+H+;137.0585:[C8H10O2-H]+;141.0907:[C8H11O2+H]+H+ UHFFFAOYSA UMUMZMDVXFUSNN 174.04937917596104 39.0233_30.0;41.0369_40.0;65.0382_51.8;67.0543_90.8;79.0529_49.0;81.0692_245.2;85.0279_145.3;91.0547_78.1;93.071_62.7;97.0283_81.7;99.0416_99.9;105.045_79.0;111.0438_145.3;112.0516_99.9;113.0599_99.9;121.0764_36.3;137.0585_52.7;141.0907_30.0 18 74 87370 87370_CNP0153346 0.6349764958557961
1.0 InChI=1S/C8H9NO3/c9-7(8(11)12)5-2-1-3-6(10)4-5/h1-4,7,10H,9H2,(H,11,12) 1224.0;808.0;1572.0;1224.0;1572.0;1672.0;448.0;1572.0;1672.0;1772.0;853.0;1529.0;2167.0;448.0;348.0;348.0;448.0;1224.0;1324.0;720.0;1203.0;1324.0;1224.0;360.0;460.0;1324.0 2 43.0183:[c]([c])[O];77.0394:[c]1[c][c][c][c][c]1;80.0496:[c]([c])c([c])[C][N];81.0334:[c][c][c]c([c])[O];93.057:[c]([c][c])c([c])[C][N];94.0668:[c]([c][c])c([c])[C][N];95.0496:[c]1[c][c]c([c][c]1)[O];96.0445:c([c])([c][c][O])[C][N];97.0525:c([c])([c][c][O])[C][N];98.0598:c([c])([c][c][O])[C][N];107.0507:[c]1[c][c]c([c]c1[C])[O];109.029:[c]([c])c([c])[C]C(=O)[O];115.0538:[c]([c][c][O])[C]([C][O])[N];120.0446:[c]1[c][c]c([c]c1[C][N])[O];121.0497:[c]1[c][c]c([c]c1[C][N])[O];122.0602:[c]1[c][c]c([c]c1[C][N])[O];123.0649:[c]1[c][c]c([c]c1[C][N])[O];126.055:[c]([c])c([c])[C](C(=O)[O])[N];127.0585:[c]([c])c([c])[C](C(=O)[O])[N];132.0441:[c]1[c][c][c][c]c1[C]([C]=O)[N];136.0755:[c]1[c][c][c][c]c1[C]([C][O])[N];140.0697:[c]([c][c])c([c])[C](C(=O)[O])[N];142.0498:c([c])([c][c][O])[C](C(=O)[O])[N];150.0548:[c]1[c][c][c][c]c1[C](C(=O)[O])[N];151.0589:[c]1[c][c][c][c]c1[C](C(=O)[O])[N];153.0542:c([c])([c]c([c])[O])[C](C(=O)[O])[N] 167.058243148 CNP0183373 C8H9NO3 43.0183:[C2H2O]+H+;77.0394:[C6H3+H]+H+;80.0496:[C5H5N]+H+;81.0334:[C5H5O]+;93.057:[C6H6N]+H+;94.0668:[C6H6N+H]+H+;95.0496:[C6H5O+H]+H+;96.0445:[C5H5NO]+H+;97.0525:[C5H5NO+H]+H+;98.0598:[C5H5NO+2H]+H+;107.0507:[C7H4O+2H]+H+;109.029:[C6H4O2]+H+;115.0538:[C5H6NO2+2H]+H+;120.0446:[C7H7NO-H]+;121.0497:[C7H7NO]+;122.0602:[C7H7NO]+H+;123.0649:[C7H7NO+H]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H5NO]+H+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H8NO3-H]+ UHFFFAOYSA DQLYTFPAEVJTFM 599.6119728713123 43.0183_25.2;77.0394_28.9;80.0496_40.7;81.0334_62.9;93.057_22.9;94.0668_62.9;95.0496_16.7;96.0445_48.1;97.0525_14.4;98.0598_15.9;107.0507_22.9;109.029_13.0;115.0538_28.9;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 26 44 208 208_CNP0183373 1.0
0.9885663412860596 InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12) 1224.0;808.0;1572.0;1224.0;1572.0;1672.0;448.0;1572.0;1672.0;1772.0;853.0;1529.0;448.0;348.0;348.0;448.0;1224.0;1324.0;720.0;1203.0;1324.0;1224.0;360.0;460.0;1324.0 2 43.0183:[c]([c])[O];77.0394:[c]1[c][c][c][c][c]1;80.0496:[c][c]c([c])[C][N];81.0334:[c]([c])c([c][c])[O];93.057:[c][c]c([c][c])[C][N];94.0668:[c][c]c([c][c])[C][N];95.0496:[c]1[c][c][c][c]c1[O];96.0445:[c]([c][c][C][N])[c][O];97.0525:[c]([c][c][C][N])[c][O];98.0598:[c]([c][c][C][N])[c][O];107.0507:[c]1[c]c([c][c]c1[O])[C];109.029:[c][c]c([c])[C]C(=O)[O];120.0446:[c]1[c]c([c][c]c1[O])[C][N];121.0497:[c]1[c]c([c][c]c1[O])[C][N];122.0602:[c]1[c]c([c][c]c1[O])[C][N];123.0649:[c]1[c]c([c][c]c1[O])[C][N];126.055:[c][c]c([c])[C](C(=O)[O])[N];127.0585:[c][c]c([c])[C](C(=O)[O])[N];132.0441:[c]1[c]c([c][c][c]1)[C]([C]=O)[N];136.0755:[c]1[c]c([c][c][c]1)[C]([C][O])[N];140.0697:[c][c]c([c][c])[C](C(=O)[O])[N];142.0498:[c]([c][c][C](C(=O)[O])[N])[c][O];150.0548:[c]1[c]c([c][c][c]1)[C](C(=O)[O])[N];151.0589:[c]1[c]c([c][c][c]1)[C](C(=O)[O])[N];153.0542:[c]([c][c][C](C(=O)[O])[N])c([c])[O] 167.058243148 CNP0106681 C8H9NO3 43.0183:[C2H2O]+H+;77.0394:[C6H3+H]+H+;80.0496:[C5H5N]+H+;81.0334:[C5H5O]+;93.057:[C6H6N]+H+;94.0668:[C6H6N+H]+H+;95.0496:[C6H5O+H]+H+;96.0445:[C5H5NO]+H+;97.0525:[C5H5NO+H]+H+;98.0598:[C5H5NO+2H]+H+;107.0507:[C7H4O+2H]+H+;109.029:[C6H4O2]+H+;120.0446:[C7H7NO-H]+;121.0497:[C7H7NO]+;122.0602:[C7H7NO]+H+;123.0649:[C7H7NO+H]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H5NO]+H+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H8NO3-H]+ UHFFFAOYSA LJCWONGJFPCTTL 592.7562142127092 43.0183_25.2;77.0394_28.9;80.0496_40.7;81.0334_62.9;93.057_22.9;94.0668_62.9;95.0496_16.7;96.0445_48.1;97.0525_14.4;98.0598_15.9;107.0507_22.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 25 44 208 208_CNP0106681 0.9951362267615261
0.9816332301808888 InChI=1S/C8H9NO3/c1-5(9-12)7-3-2-6(10)4-8(7)11/h2-4,10-12H,1H3 1224.0;582.0;696.0;1324.0;1224.0;1546.0;1572.0;222.0;322.0;348.0;1837.0;1224.0;1572.0;1224.0;1324.0;1837.0;348.0;1446.0;1446.0;1546.0;1646.0;1224.0;1324.0 2 43.0183:[c]([c])[O];44.0134:N(=[C])[O];80.0496:[c]([c])[c]C([C])=[N];81.0334:[c]([c]c([c])[O])[c];95.0496:[C]([C])c([c])c([c])[O];96.0445:[c]([c])[c]C([C])=N[O];97.0061:[c]([C]=N[O])c([c])[O];97.0525:[c]([c])[c]C([C])=N[O];98.0598:[c]([c])[c]C([C])=N[O];107.0507:[c]([c])c([C][C])c([c])[O];109.029:[c]1[c]c([c]c([c]1)[O])[O];120.0446:[c]([c])c(C([C])=[N])c([c])[O];121.0497:[c]([c])c(C([C])=[N])c([c])[O];122.0602:[c]([c])c(C([C])=[N])c([c])[O];123.0649:[c]([c])c(C([C])=[N])c([c])[O];126.055:C([C])(c([c])c([c])[O])=N[O];127.0585:C([C])(c([c])c([c])[O])=N[O];132.0441:[c]1[c][c][c]c(c1C([C])=[N])[O];140.0697:[c]([c])c(C([C])=N[O])c([c])[O];142.0498:C([C])([c]c([c][c][O])[O])=N[O];150.0548:[c]1[c]c([c]c(c1C([C])=[N])[O])[O];151.0589:[c]1[c]c([c]c(c1C([C])=[N])[O])[O];153.0542:[c]1[c]c([c]c(c1[C]=N[O])[O])[O] 167.058243148 CNP0203065 C8H9NO3 43.0183:[C2H2O]+H+;44.0134:[CHNO]+H+;80.0496:[C5H4N+H]+H+;81.0334:[C5H4O]+H+;95.0496:[C6H6O]+H+;96.0445:[C5H6NO]+;97.0061:[C4H3NO2]+;97.0525:[C5H6NO]+H+;98.0598:[C5H6NO+H]+H+;107.0507:[C7H7O]+;109.029:[C6H5O2]+;120.0446:[C7H6NO]+;121.0497:[C7H6NO]+H+;122.0602:[C7H6NO+H]+H+;123.0649:[C7H6NO+2H]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H5NO]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA FQPRUMXSHZSJGM 588.5990377848018 43.0183_25.2;44.0134_13.3;80.0496_40.7;81.0334_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;107.0507_22.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 23 44 208 208_CNP0203065 0.9852202206762507
0.97958755409412 InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)8(10)9-11/h2-5,11H,1H3,(H,9,10) 1224.0;1065.0;670.0;1165.0;808.0;2067.0;1224.0;1324.0;222.0;322.0;360.0;908.0;1646.0;1324.0;2067.0;2167.0;348.0;1529.0;782.0;1203.0;1303.0;1324.0;2067.0 2 43.0183:O([C])[c];44.0134:[N][C]=O;77.0394:[c]1[c][c][c][c][c]1;81.0334:[c]([c])c([c])O[C];95.0496:[c]1[c][c][c][c]c1[O];96.0445:[c][c]c([c])C([N])=O;97.0061:c([c])([c])C([N][O])=O;97.0525:[c][c]c([c])[C][N][O];98.0598:[c][c]c([c])[C][N][O];107.0507:[c]1[c][c][c][c]c1O[C];109.029:[c]([c][c][C]=O)[c]O[C];120.0446:[c]1[c]c([c][c][c]1)C([N])=O;121.0497:[c]1[c]c([c][c][c]1)[C][N][O];122.0602:[c]1[c]c([c][c][c]1)[C][N][O];126.055:[c][c]c([c][c])C([N][O])=O;127.0585:[c]([c][c][C][N][O])[c]O[C];132.0441:[c]1[c]c([c][c]c1O[C])[C][N];136.0755:[c]1[c]c([c][c]c1O[C])[C][N];140.0697:[c]([c][c][C][N][O])c([c])O[C];142.0498:[c]([c][c]C([N][O])=O)[c]O[C];150.0548:[c]1[c]c([c][c]c1O[C])C([N])=O;151.0589:[c]1[c]c([c][c]c1O[C])C([N])=O;153.0542:[c]1[c]c([c][c]c1[O])C([N][O])=O 167.058243148 CNP0348259 C8H9NO3 43.0183:[C2H3O]+;44.0134:[CNO+H]+H+;77.0394:[C6H3+H]+H+;81.0334:[C5H6O-H]+;95.0496:[C6H4O+2H]+H+;96.0445:[C5H3NO+2H]+H+;97.0061:[C4H4NO2-H]+;97.0525:[C5H5NO+H]+H+;98.0598:[C5H5NO+2H]+H+;107.0507:[C7H7O]+;109.029:[C6H5O2]+;120.0446:[C7H3NO+2H]+H+;121.0497:[C7H5NO+H]+H+;122.0602:[C7H5NO+2H]+H+;126.055:[C6H6NO2+H]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H7NO-H]+;136.0755:[C8H7NO+2H]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA RFCBPAJDLZMJPL 587.3724259105587 43.0183_25.2;44.0134_13.3;77.0394_28.9;81.0334_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;107.0507_22.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 23 44 208 208_CNP0348259 0.9815039638756984
0.9784689497668628 InChI=1S/C8H9NO3/c1-9-7-3-2-5(10)4-6(7)8(11)12/h2-4,9-10H,1H3,(H,11,12) 1224.0;720.0;1203.0;1324.0;1224.0;1572.0;1629.0;360.0;460.0;1572.0;305.0;1672.0;1324.0;1529.0;1224.0;1224.0;1629.0;448.0;348.0;348.0;448.0;1224.0;1324.0 2 43.0183:[c]([c])[O];80.0496:[c]([c])c([c])[N][C];81.0334:[c]([c]c([c])[O])[c];93.057:[c]([c])c([c][c])[N][C];94.0668:[c]([c])c([c][c])[N][C];96.0445:[c]([c][c][O])[c][N][C];97.0061:c([c])([c]C(=O)[O])[N];97.0525:[c]([c][c][O])[c][N][C];98.0598:[c]([c][c][O])[c][N][C];109.029:[c]([c])[c]c([c])C(=O)[O];120.0446:[c]1[c]c([c][c]c1[N][C])[O];121.0497:[c]1[c]c([c][c]c1[N][C])[O];122.0602:[c]1[c]c([c][c]c1[N][C])[O];123.0649:[c]1[c]c([c][c]c1[N][C])[O];126.055:c([c])(c([c])[N][C])C(=O)[O];127.0585:c([c])(c([c])[N][C])C(=O)[O];132.0441:[c]1[c][c][c]c(c1[N][C])[C]=O;136.0755:[c]1[c][c][c]c(c1[N][C])[C][O];140.0697:[c]([c])c(c([c])C(=O)[O])[N][C];142.0498:[c]([c]c([c][N][C])C(=O)[O])[O];150.0548:[c]1[c][c][c]c(c1[N][C])C(=O)[O];151.0589:[c]1[c][c][c]c(c1[N][C])C(=O)[O];153.0542:[c]1[c]c([c]c(c1[N])C(=O)[O])[O] 167.058243148 CNP0196868 C8H9NO3 43.0183:[C2H2O]+H+;80.0496:[C5H5N]+H+;81.0334:[C5H3O+H]+H+;93.057:[C6H6N]+H+;94.0668:[C6H6N+H]+H+;96.0445:[C5H7NO-H]+;97.0061:[C4H3NO2]+;97.0525:[C5H7NO]+;98.0598:[C5H7NO]+H+;109.029:[C6H3O2+H]+H+;120.0446:[C7H7NO-H]+;121.0497:[C7H7NO]+;122.0602:[C7H7NO]+H+;123.0649:[C7H7NO+H]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H5NO]+H+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA RZFOVIQQXBBKRK 586.7016973630297 43.0183_25.2;80.0496_40.7;81.0334_62.9;93.057_22.9;94.0668_62.9;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 23 44 208 208_CNP0196868 0.9893556993320779
0.977734415724441 InChI=1S/C8H9NO3/c1-12-8-4-6(5-9-11)2-3-7(8)10/h2-5,10-11H,1H3 1224.0;582.0;348.0;1324.0;1224.0;1646.0;1572.0;222.0;322.0;360.0;1572.0;1224.0;1584.0;1324.0;808.0;708.0;782.0;1446.0;1546.0;1646.0;1224.0;1324.0 2 43.0183:[c]([c])[O];44.0134:N(=[C])[O];80.0496:[c][c]c([c])[C]=[N];81.0334:[c]([c][c][c])[c][O];95.0496:[c][c][c][c][c]O[C];96.0445:[c][c]c([c])[C]=N[O];97.0061:[c]([c][c][O])[C]=N[O];97.0525:[c][c]c([c])[C]=N[O];107.0507:[c]1[c][c][c]c([c]1)O[C];109.029:[c]1[c][c][c]c(c1[O])[O];120.0446:[c]1[c]c([c][c]c1[O])[C]=[N];121.0497:[c][c]c([c][c]O[C])[C]=[N];122.0602:[c][c]c([c][c]O[C])[C]=[N];123.0649:[c][c]c([c][c]O[C])[C]=[N];126.055:c([c])([c][c]O[C])[C]=N[O];127.0585:c([c])([c][c]O[C])[C]=N[O];132.0441:[c]1[c]c([c]c([c]1)O[C])[C]=[N];140.0697:[c][c]c([c][c]O[C])[C]=N[O];142.0498:[c]([c]c([c][O])O[C])[C]=N[O];150.0548:[c]1[c]c([c]c(c1[O])O[C])[C]=[N];151.0589:[c]1[c]c([c]c(c1[O])O[C])[C]=[N];153.0542:[c]1[c]c([c]c(c1[O])[O])[C]=N[O] 167.058243148 CNP0416336 C8H9NO3 43.0183:[C2H2O]+H+;44.0134:[CH2NO]+;80.0496:[C5H3N+2H]+H+;81.0334:[C5H4O]+H+;95.0496:[C6H6O]+H+;96.0445:[C5H5NO]+H+;97.0061:[C4H3NO2]+;97.0525:[C5H5NO+H]+H+;107.0507:[C7H5O+H]+H+;109.029:[C6H4O2]+H+;120.0446:[C7H3NO+2H]+H+;121.0497:[C7H6NO]+H+;122.0602:[C7H6NO+H]+H+;123.0649:[C7H6NO+2H]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H5NO]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA RJJVVYVLHWMYAA 586.2612619567119 43.0183_25.2;44.0134_13.3;80.0496_40.7;81.0334_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;107.0507_22.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 22 44 208 208_CNP0416336 0.976819671311095
0.9772022573861184 InChI=1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12) 1672.0;1584.0;1324.0;1572.0;1672.0;1629.0;1324.0;1324.0;1224.0;1224.0;853.0;1324.0;448.0;348.0;348.0;448.0;1772.0;2067.0;720.0;1203.0;1324.0;1224.0;360.0;460.0;348.0 2 43.0183:[c]([c])[O];80.0496:c([C])([c])[c][c][N];81.0334:[c][c]c([C])[c][O];93.057:[c]([c][c][C])[c][c][N];94.0668:[c]([c][c][C])[c][c][N];95.0496:[c][c]c([C])c([c])[O];96.0445:c([C])([c])c([c][N])[O];97.0061:c([c])([c][N])C(=O)[O];97.0525:c([C])([c])c([c][N])[O];98.0598:c([C])([c])c([c][N])[O];107.0507:[c]1[c]c([C])c([c][c]1)[O];109.029:[c]([c][c][C])[c]C(=O)[O];120.0446:[c]1[c]c([C])c(c([c]1)[N])[O];121.0497:[c]1[c]c([C])c(c([c]1)[N])[O];122.0602:[c]1[c]c([C])c(c([c]1)[N])[O];123.0649:[c]1[c]c([C])c(c([c]1)[N])[O];126.055:[c]([c][c])c([c][N])C(=O)[O];127.0585:[c]([C])c(c([c][C][O])[N])[O];132.0441:[c]1[c]c([C])[c]c(c1[C]=O)[N];136.0755:[c]1[c]c([C])[c]c(c1[C][O])[N];140.0697:[c]([c][c][C])c([c][N])C(=O)[O];142.0498:[c]([C])c(c([c]C(=O)[O])[N])[O];150.0548:[c]1[c]c([C])[c]c(c1C(=O)[O])[N];151.0589:[c]1[c]c([C])[c]c(c1C(=O)[O])[N];153.0542:[c]1[c][c]c(c(c1C(=O)[O])[N])[O] 167.058243148 CNP0239974 C8H9NO3 43.0183:[C2HO+H]+H+;80.0496:[C5H5N]+H+;81.0334:[C5H6O-H]+;93.057:[C6H6N]+H+;94.0668:[C6H6N+H]+H+;95.0496:[C6H5O+H]+H+;96.0445:[C5H7NO-H]+;97.0061:[C4H4NO2-H]+;97.0525:[C5H7NO]+;98.0598:[C5H7NO]+H+;107.0507:[C7H4O+2H]+H+;109.029:[C6H6O2-H]+;120.0446:[C7H7NO-H]+;121.0497:[C7H7NO]+;122.0602:[C7H7NO]+H+;123.0649:[C7H7NO+H]+H+;126.055:[C6H5NO2+2H]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H5NO]+H+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA OYZONAXDAWHDMN 585.9421734455905 43.0183_25.2;80.0496_40.7;81.0334_62.9;93.057_22.9;94.0668_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;107.0507_22.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 25 44 208 208_CNP0239974 0.9865370699951281
0.9712741282933148 InChI=1S/C8H9NO3/c10-7-3-1-6(2-4-7)9-5-8(11)12/h1-4,9-10H,5H2,(H,11,12) 765.0;720.0;1203.0;1324.0;865.0;1224.0;1529.0;1224.0;360.0;460.0;865.0;1324.0;1672.0;405.0;1529.0;1629.0;1729.0;448.0;348.0;348.0;448.0;1224.0;1324.0 2 43.0183:[C]([C])=O;77.0394:[c]1[c][c][c][c][c]1;80.0496:[c][c]c([c][c])[N];81.0334:[c]([c])c([c][c])[O];93.057:[c]1[c]c([c][c][c]1)[N];94.0668:[c][c]c([c][c])[N][C];95.0496:[c]1[c][c][c][c]c1[O];96.0445:[c]([c][c][N])c([c])[O];97.0525:[c]([c][c][N])c([c])[O];98.0598:[c]([c][c][N])c([c])[O];120.0446:[c]1[c]c([c][c]c1[O])[N][C];121.0497:[c]1[c]c([c][c]c1[O])[N][C];122.0602:[c]1[c]c([c][c]c1[O])[N][C];123.0649:[c]1[c]c([c][c]c1[O])[N][C];126.055:[c][c]c([c])[N][C]C(=O)[O];127.0585:[c][c]c([c])[N][C]C(=O)[O];132.0441:[c]1[c]c([c][c][c]1)[N][C][C]=O;136.0755:[c]1[c]c([c][c][c]1)[N][C][C][O];140.0697:[c][c]c([c][c])[N][C]C(=O)[O];142.0498:[c]([c][c][N][C]C(=O)[O])[c][O];150.0548:[c]1[c]c([c][c][c]1)[N][C]C(=O)[O];151.0589:[c]1[c]c([c][c][c]1)[N][C]C(=O)[O];153.0542:[c]([c][c][N][C]C(=O)[O])c([c])[O] 167.058243148 CNP0287419 C8H9NO3 43.0183:[C2HO+H]+H+;77.0394:[C6H2+2H]+H+;80.0496:[C5H5N]+H+;81.0334:[C5H5O]+;93.057:[C6H4N+2H]+H+;94.0668:[C6H6N+H]+H+;95.0496:[C6H5O+H]+H+;96.0445:[C5H5NO]+H+;97.0525:[C5H5NO+H]+H+;98.0598:[C5H5NO+2H]+H+;120.0446:[C7H7NO-H]+;121.0497:[C7H7NO]+;122.0602:[C7H7NO]+H+;123.0649:[C7H7NO+H]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H5NO]+H+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H8NO3-H]+ UHFFFAOYSA WRUZLCLJULHLEY 582.3875962648186 43.0183_25.2;77.0394_28.9;80.0496_40.7;81.0334_62.9;93.057_22.9;94.0668_62.9;95.0496_16.7;96.0445_48.1;97.0525_14.4;98.0598_15.9;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 23 44 208 208_CNP0287419 0.9770791472653966
0.9664372733432371 InChI=1S/C8H9NO3/c10-5-4-9-3-1-2-7(6-9)8(11)12/h1-3,6,10H,4-5H2 1784.0;753.0;1685.0;696.0;796.0;1786.0;1672.0;1529.0;1324.0;1224.0;1226.0;1785.0;708.0;708.0;448.0;348.0;1584.0;1684.0;920.0;820.0;1684.0;1224.0;360.0;360.0;1324.0 2 43.0183:[C]([c])=O;80.0496:[c]1[c][c][n+][c][c]1;81.0334:[c]([c])c([c])[C]=O;93.057:[c]1[c][c][n+]([C])[c][c]1;94.0668:[c]1[c][c][n+]([C])[c][c]1;95.0496:[c]([c][c])c([c])[C]=O;96.0445:[C]([C][n+]([c])[c][c])[O];97.0061:[c]([c][n+][c])C(=O)[O-];97.0525:[c]([c])[n+]([C][C][O])[c];98.0598:[c]([c])[n+]([C][C][O])[c];109.029:[c]([c][c])c([c])C(=O)[O-];115.0538:[C]([C][n+][c][c][C]=O)[O];120.0446:[c]1[c][c][n+]([C])[c]c1[C]=O;121.0497:[c]1[c][c][n+]([C])[c]c1[C]=O;122.0602:[c]1[c][c][n+]([C][C][O])[c][c]1;123.0649:[c]1[c][c][n+]([C][C][O])[c][c]1;126.055:[C]([C][n+]([c])[c][c][C]=O)[O];127.0585:[C]([C][n+]([c])[c][c][C]=O)[O];132.0441:[c]1[c][c][n+]([C][C])[c]c1[C]=O;136.0755:[c]1[c][c][n+]([C][C])[c]c1[C]=O;140.0697:[C]([C][n+]([c])[c]c([c])[C]=O)[O];142.0498:[C]([C][n+]([c])[c][c]C(=O)[O-])[O];150.0548:[c]1[c][c][n+]([C][C])[c]c1C(=O)[O-];151.0589:[c]1[c][c][n+]([C][C][O])[c]c1[C]=O;153.0542:[C]([C][n+]([c])[c]c([c])C(=O)[O-])[O] 167.058243148 CNP0079926 C8H9NO3 43.0183:[C2O+2H]+H+;80.0496:[C5H4N+H]+H+;81.0334:[C5H3O+H]+H+;93.057:[C6H6N]+H+;94.0668:[C6H6N+H]+H+;95.0496:[C6H4O+2H]+H+;96.0445:[C5H7NO-H]+;97.0061:[C4H2NO2]+H+;97.0525:[C5H8NO-H]+;98.0598:[C5H8NO]+;109.029:[C6H4O2]+H+;115.0538:[C5H6NO2+2H]+H+;120.0446:[C7H6NO]+;121.0497:[C7H6NO]+H+;122.0602:[C7H9NO-H]+;123.0649:[C7H9NO]+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H8NO-2H]+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H9NO2]+;153.0542:[C7H8NO3-H]+ UHFFFAOYSA NMLHUTLOFSMVHP 579.4873601257102 43.0183_25.2;80.0496_40.7;81.0334_62.9;93.057_22.9;94.0668_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;109.029_13.0;115.0538_28.9;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 25 44 208 208_CNP0079926 0.9715216156318371
0.9632218673307488 InChI=1S/C8H9NO3/c1-5(9-12)7-4-6(10)2-3-8(7)11/h2-4,10-12H,1H3 1224.0;582.0;696.0;1324.0;1224.0;1572.0;222.0;322.0;348.0;1837.0;1546.0;1572.0;1646.0;1837.0;348.0;1446.0;1446.0;1546.0;1646.0;1224.0;1324.0 2 43.0183:[c]([c])[O];44.0134:N(=[C])[O];81.0334:[c][c]c([c][c])[O];95.0496:[C]([C])c([c])c([c])[O];96.0445:C([C])([c]c([c])[O])=[N];97.0061:[c]([c][c][C]=N[O])[O];97.0525:C([C])([c]c([c])[O])=[N];107.0507:[c]([c])c(c([c])[C][C])[O];109.029:[c]1[c]c([c][c]c1[O])[O];120.0446:[c]([c])c(c([c])C([C])=[N])[O];121.0497:[c]([c])c(c([c])C([C])=[N])[O];122.0602:[c]([c])c(c([c])C([C])=[N])[O];123.0649:[c]([c])c(c([c])C([C])=[N])[O];126.055:C([C])(c([c])c([c])[O])=N[O];127.0585:C([C])(c([c])c([c])[O])=N[O];132.0441:[c]1[c][c][c]c(C([C])=[N])c1[O];140.0697:[c]([c])c(c([c])C([C])=N[O])[O];142.0498:C([C])(c([c][c][O])[c][O])=N[O];150.0548:[c]1[c]c([c]c(C([C])=[N])c1[O])[O];151.0589:[c]1[c]c([c]c(C([C])=[N])c1[O])[O];153.0542:[c]1[c]c([c]c([C]=N[O])c1[O])[O] 167.058243148 CNP0327949 C8H9NO3 43.0183:[C2H2O]+H+;44.0134:[CHNO]+H+;81.0334:[C5H4O]+H+;95.0496:[C6H6O]+H+;96.0445:[C5H4NO+H]+H+;97.0061:[C4H3NO2]+;97.0525:[C5H4NO+2H]+H+;107.0507:[C7H7O]+;109.029:[C6H5O2]+;120.0446:[C7H6NO]+;121.0497:[C7H6NO]+H+;122.0602:[C7H6NO+H]+H+;123.0649:[C7H6NO+2H]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H5NO]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA QIXQBIKGARTNDN 577.5593641829798 43.0183_25.2;44.0134_13.3;81.0334_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;107.0507_22.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 21 44 208 208_CNP0327949 0.974028098484514
0.9567884929993838 InChI=1S/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1,3-6,10H,2H2,(H,9,11,12) 960.0;653.0;1156.0;1056.0;1409.0;796.0;1001.0;696.0;1001.0;1101.0;1013.0;1449.0;1449.0;1113.0;1013.0;1013.0;1113.0;1001.0;1001.0;720.0;1203.0;653.0;696.0;360.0;460.0;696.0 2 43.0183:[C]([C])[O];44.0134:[N]=[C][O];77.0394:[C]1[C]=[C][C][C][C]1;79.0537:[C]1[C]=[C][C][C][C]1;81.0334:[C]([C]=[C])[C][C][O];95.0496:[C]1[C]=[C][C]([C][C]1)[O];96.0445:[C]([C]=[C])[C]C(=[N])[O];97.0061:[C]1[C]C(=NC1=O)[O];97.0525:[C]([C]=[C])[C]C(=[N])[O];98.0598:[C]([C]=[C])[C]C(=[N])[O];107.0507:[C]1[C]=[C][C][C]([C]1)[C]=O;109.029:[C](=[C])[C]([C]([C])[C]=O)[O];115.0538:[C]([C])([C][C][O])C(=[N])[O];120.0446:[C]1[C]=[C][C][C][C]1C(=[N])[O];121.0497:[C]1[C]=[C][C][C][C]1C(=[N])[O];122.0602:[C]1[C]=[C][C][C][C]1C(=[N])[O];123.0649:[C]1[C]=[C][C][C][C]1C(=[N])[O];126.055:[C]([C]=[C][C][O])[C]C(=[N])[O];127.0585:[C]([C]=[C][C][O])[C]C(=[N])[O];132.0441:[C]1[C]=[C][C][C]2[C]1[C]=NC2=O;136.0755:[C]1[C]=[C][C][C]2[C]1C(=N[C]2)[O];140.0697:[C]1[C]=[C][C]([C][C]1C(=[N])[O])[O];142.0498:[C]1([C])[C]([C][O])C(N=C1[O])=O;150.0548:[C]1[C]=[C][C][C]2[C]1C(=NC2=O)[O];151.0589:[C]1[C]=[C][C][C]2[C]1C(=NC2=O)[O];153.0542:[C](=[C])[C]([C]1[C]C(=NC1=O)[O])[O] 167.058243148 CNP0003042 C8H9NO3 43.0183:[C2H3O]+;44.0134:[CHNO]+H+;77.0394:[C6H6-H]+;79.0537:[C6H6]+H+;81.0334:[C5H6O-H]+;95.0496:[C6H8O-H]+;96.0445:[C5H6NO]+;97.0061:[C4H3NO2]+;97.0525:[C5H6NO]+H+;98.0598:[C5H6NO+H]+H+;107.0507:[C7H6O]+H+;109.029:[C6H6O2-H]+;115.0538:[C5H7NO2+H]+H+;120.0446:[C7H7NO-H]+;121.0497:[C7H7NO]+;122.0602:[C7H7NO]+H+;123.0649:[C7H7NO+H]+H+;126.055:[C6H8NO2]+;127.0585:[C6H8NO2]+H+;132.0441:[C8H5NO]+H+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H9NO2]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H7NO3]+ UHFFFAOYSA MLJWDNXRMUBJJU 573.7018359079303 43.0183_25.2;44.0134_13.3;77.0394_28.9;79.0537_19.2;81.0334_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;107.0507_22.9;109.029_13.0;115.0538_28.9;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 26 44 208 208_CNP0003042 0.9479112395159569
0.9565967900408248 InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11) 1224.0;1103.0;2067.0;1224.0;1672.0;1324.0;360.0;460.0;360.0;1629.0;1324.0;1324.0;1224.0;1224.0;853.0;1629.0;2167.0;448.0;348.0;348.0;448.0;1324.0;2067.0 2 43.0183:O([C])[c];80.0496:[c]([c][c])[c][c][N];81.0334:[c][c][c][c]O[C];95.0496:[c][c][c]c([c])O[C];96.0445:[c]([c])c([c][N])O[C];97.0061:c([c])([c][N])C(=O)[O];97.0525:[c]([c])c([c][N])O[C];98.0598:[c]([c])c([c][N])O[C];107.0507:[c]1[c][c]c([c][c]1)O[C];109.029:[c]([c][c])c([c])C(=O)[O];115.0538:c([c][C][O])([c]O[C])[N];120.0446:[c]1[c][c]c(c([c]1)[N])O[C];121.0497:[c]1[c][c]c(c([c]1)[N])O[C];122.0602:[c]1[c][c]c(c([c]1)[N])O[C];123.0649:[c]1[c][c]c(c([c]1)[N])O[C];126.055:[c]([c][c])c([c][N])C(=O)[O];127.0585:c([c])(c([c]O[C])[N])[C][O];132.0441:[c]1[c][c]c(c(c1[C])[N])O[C];140.0697:c([c])(c(c([c])O[C])[N])[C][O];142.0498:c([c])(c([c]O[C])[N])C(=O)[O];150.0548:[c]1[c][c]c(c(c1[C]=O)[N])O[C];151.0589:[c]1[c][c]c(c(c1[C]=O)[N])O[C];153.0542:[c]1[c][c]c(c(c1C(=O)[O])[N])[O] 167.058243148 CNP0141530 C8H9NO3 43.0183:[C2H3O]+;80.0496:[C5H4N+H]+H+;81.0334:[C5H6O-H]+;95.0496:[C6H5O+H]+H+;96.0445:[C5H7NO-H]+;97.0061:[C4H4NO2-H]+;97.0525:[C5H7NO]+;98.0598:[C5H7NO]+H+;107.0507:[C7H4O+2H]+H+;109.029:[C6H3O2+H]+H+;115.0538:[C5H6NO2+2H]+H+;120.0446:[C7H7NO-H]+;121.0497:[C7H7NO]+;122.0602:[C7H7NO]+H+;123.0649:[C7H7NO+H]+H+;126.055:[C6H6NO2+H]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H6NO]+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA SXOPCLUOUFQBJV 573.5868885187435 43.0183_25.2;80.0496_40.7;81.0334_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;107.0507_22.9;109.029_13.0;115.0538_28.9;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 23 44 208 208_CNP0141530 0.9761095963448202
0.95630573659358 InChI=1S/C8H9NO3/c1-2-8(12)4-6(9-5-10)3-7(8)11/h2-3,5,12H,1,4H2,(H,9,10) 1044.0;720.0;305.0;1203.0;696.0;448.0;1056.0;360.0;460.0;612.0;1001.0;1256.0;696.0;1539.0;1639.0;765.0;917.0;1244.0;1073.0;1056.0;1056.0;1156.0;960.0;960.0 2 43.0183:[C]([C])[O];44.0134:[N]=[C][O];81.0334:[C](=[C])[C]([C])[C]=O;95.0496:[C](=[C])[C]([C][C]=[C])[O];96.0445:C(=[C][C]=O)([C])N=[C];97.0061:[C](=[C][C]=O)N=[C][O];97.0525:C(=[C][C])([C])N=[C][O];98.0598:C(=[C][C])([C])N=[C][O];107.0507:[C](=[C])[C]1[C][C]=[C]C1=O;109.029:[C]1=[C]C(C([C])([C]1)[O])=O;115.0538:C(=[C])([C][C][O])N=[C][O];120.0446:[C](=[C])[C]1[C]C(=[C]C1=O)[N];121.0497:[C](=[C])[C]([C]C(=[C])N=[C])[O];122.0602:[C](=[C])[C]([C]C(=[C])N=[C])[O];123.0649:[C](=[C])[C]([C]C(=[C])N=[C])[O];126.055:[C](=[C])[C]([C][C]N=[C][O])[O];127.0585:[C](=[C])[C]([C][C]N=[C][O])[O];132.0441:[C](=[C])[C]1[C]C(=[C]C1=O)N=[C];136.0755:[C](=[C])C1([C]C(=[C][C]1)N=[C])[O];140.0697:[C](=[C])[C]([C]C(=[C])N=[C][O])[O];142.0498:C1(=[C]C([C]([C]1)[O])=O)N=[C][O];150.0548:[C](=[C])C1([C]C(=[C]C1=O)N=[C])[O];151.0589:[C](=[C])C1([C]C(=[C]C1=O)N=[C])[O];153.0542:C1(=[C]C(C([C])([C]1)[O])=O)N=[C][O] 167.058243148 CNP0112720 C8H9NO3 43.0183:[C2H3O]+;44.0134:[CH2NO]+;81.0334:[C5H4O]+H+;95.0496:[C6H7O]+;96.0445:[C5H3NO+2H]+H+;97.0061:[C4H3NO2]+;97.0525:[C5H5NO+H]+H+;98.0598:[C5H5NO+2H]+H+;107.0507:[C7H5O+H]+H+;109.029:[C6H5O2]+;115.0538:[C5H6NO2+2H]+H+;120.0446:[C7H4NO+H]+H+;121.0497:[C7H7NO]+;122.0602:[C7H7NO]+H+;123.0649:[C7H7NO+H]+H+;126.055:[C6H8NO2]+;127.0585:[C6H8NO2]+H+;132.0441:[C8H5NO]+H+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H9NO2]+H+;142.0498:[C6H6NO3+H]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H7NO3]+ UHFFFAOYSA PGQRZOUYTNKEBE 573.41236938703 43.0183_25.2;44.0134_13.3;81.0334_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;107.0507_22.9;109.029_13.0;115.0538_28.9;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 24 44 208 208_CNP0112720 0.9494150520963712
0.952685821188072 InChI=1S/C8H9NO3/c10-4-1-2-5-6(3-4)8(12)9-7(5)11/h1-2,4-6,10H,3H2,(H,9,11,12) 796.0;653.0;1156.0;1056.0;1349.0;796.0;1349.0;696.0;1449.0;1549.0;1013.0;1449.0;1449.0;1113.0;1013.0;1013.0;1113.0;1001.0;1001.0;720.0;1203.0;653.0;696.0;360.0;460.0;696.0 2 43.0183:[C]([C])[O];44.0134:[N]=[C][O];77.0394:[C]1=[C][C][C][C][C]1;79.0537:[C]1=[C][C][C][C][C]1;81.0334:[C](=[C])[C][C][C]=O;95.0496:[C]1=[C][C]([C][C][C]1)[O];96.0445:[C](=[C])[C]([C])C(=[N])[O];97.0061:[C]1[C]C(=NC1=O)[O];97.0525:[C](=[C])[C]([C])C(=[N])[O];98.0598:[C](=[C])[C]([C])C(=[N])[O];107.0507:[C]1=[C][C][C][C]([C]1)[C]=O;109.029:[C](=[C][C][O])[C][C][C]=O;115.0538:[C]([C][C][C]C(=[N])[O])[O];120.0446:[C]1=[C][C][C][C][C]1C(=[N])[O];121.0497:[C]1=[C][C][C][C][C]1C(=[N])[O];122.0602:[C]1=[C][C][C][C][C]1C(=[N])[O];123.0649:[C]1=[C][C][C][C][C]1C(=[N])[O];126.055:[C](=[C][C]([C])[O])[C]C(=[N])[O];127.0585:[C](=[C][C]([C])[O])[C]C(=[N])[O];132.0441:[C]1=[C][C][C][C]2[C]1[C]=NC2=O;136.0755:[C]1=[C][C][C][C]2[C]1C(=N[C]2)[O];140.0697:[C]1=[C][C]([C][C][C]1C(=[N])[O])[O];142.0498:[C]([C][C]1[C]C(=NC1=O)[O])[O];150.0548:[C]1=[C][C][C][C]2[C]1C(=NC2=O)[O];151.0589:[C]1=[C][C][C][C]2[C]1C(=NC2=O)[O];153.0542:[C](=[C][C][O])[C]1[C]C(N=C1[O])=O 167.058243148 CNP0003043 C8H9NO3 43.0183:[C2H4O-H]+;44.0134:[CHNO]+H+;77.0394:[C6H6-H]+;79.0537:[C6H6]+H+;81.0334:[C5H4O]+H+;95.0496:[C6H8O-H]+;96.0445:[C5H5NO]+H+;97.0061:[C4H3NO2]+;97.0525:[C5H5NO+H]+H+;98.0598:[C5H5NO+2H]+H+;107.0507:[C7H6O]+H+;109.029:[C6H6O2-H]+;115.0538:[C5H7NO2+H]+H+;120.0446:[C7H7NO-H]+;121.0497:[C7H7NO]+;122.0602:[C7H7NO]+H+;123.0649:[C7H7NO+H]+H+;126.055:[C6H8NO2]+;127.0585:[C6H8NO2]+H+;132.0441:[C8H5NO]+H+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H9NO2]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H7NO3]+ UHFFFAOYSA GNUDNAYOODXBQP 571.2418247691061 43.0183_25.2;44.0134_13.3;77.0394_28.9;79.0537_19.2;81.0334_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;107.0507_22.9;109.029_13.0;115.0538_28.9;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 26 44 208 208_CNP0003043 0.9462065564681614
0.9514958878601838 InChI=1S/C8H9NO3/c10-5-3-6(11)8(12)7-4(5)1-2-9-7/h1-2,6,8-9,11-12H,3H2 696.0;720.0;1303.0;696.0;1225.0;1639.0;1573.0;360.0;460.0;1539.0;696.0;1639.0;2122.0;696.0;796.0;1585.0;1672.0;1156.0;1056.0;1056.0;1156.0;696.0;796.0 2 43.0183:[C]([C])=O;80.0496:[c]1[c]c([C])[c]n1;81.0334:[c][c][c]C([C])=O;93.057:[c]1[c]c([C][C])[c]n1;94.0668:[c]1[c]c([C][C])[c]n1;95.0496:[c][c]c(C([C])=O)[c];96.0445:[c]1[c][c]c([C][O])n1;97.0525:[c]1[c][c]c([C][O])n1;109.029:C1([C][C][C]([c][c]1)[O])=O;115.0538:[c]([c])n[c][C]([C][O])[O];120.0446:[c]1[c][c]c([C]([C][C])[O])n1;121.0497:[c]1[c][c]c([C]([C][C])[O])n1;122.0602:[c]1[c][c]c([C]([C][C])[O])n1;123.0649:[c]1[c][c]c([C]([C][C])[O])n1;126.055:[c]1[c][c]c([C]([C][O])[O])n1;127.0585:[c]1[c][c]c([C]([C][O])[O])n1;132.0441:[c]1[c]c2C([C][C][C]c2n1)=O;136.0755:[c]1[c]c2[C][C][C][C](c2n1)[O];140.0697:[c]1[c][c]c([C]([C]([C])[O])[O])n1;142.0498:C1([C][C]([C](c([c]1)[n])[O])[O])=O;150.0548:[c]1[c]c2C([C][C][C](c2n1)[O])=O;151.0589:[c]1[c]c2C([C][C][C](c2n1)[O])=O;153.0542:[c]1[c]c([C]=O)c([C]([C][O])[O])n1 167.058243148 CNP0200242 C8H9NO3 43.0183:[C2H2O]+H+;80.0496:[C5H3N+2H]+H+;81.0334:[C5H4O]+H+;93.057:[C6H5N+H]+H+;94.0668:[C6H5N+2H]+H+;95.0496:[C6H4O+2H]+H+;96.0445:[C5H5NO]+H+;97.0525:[C5H5NO+H]+H+;109.029:[C6H4O2]+H+;115.0538:[C5H7NO2+H]+H+;120.0446:[C7H7NO-H]+;121.0497:[C7H7NO]+;122.0602:[C7H7NO]+H+;123.0649:[C7H7NO+H]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H5NO]+H+;136.0755:[C8H7NO+2H]+H+;140.0697:[C7H9NO2]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H7NO3]+ UHFFFAOYSA URIXODKPDPJHOG 570.5283264987858 43.0183_25.2;80.0496_40.7;81.0334_62.9;93.057_22.9;94.0668_62.9;95.0496_16.7;96.0445_48.1;97.0525_14.4;109.029_13.0;115.0538_28.9;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 23 44 208 208_CNP0200242 0.9669353341423894
0.950938891094591 InChI=1S/C8H9NO3/c9-7(11)5-8(12)3-1-6(10)2-4-8/h1-4,12H,5H2,(H2,9,11) 961.0;720.0;348.0;1303.0;696.0;696.0;696.0;360.0;460.0;613.0;1044.0;1056.0;1156.0;1256.0;808.0;348.0;796.0;1156.0;1056.0;1056.0;1156.0;960.0;960.0 2 43.0183:[C]([C])[O];44.0134:[N]=[C][O];81.0334:[C]=[C]C([C]=[C])=O;95.0496:[C](=[C])C([C]=[C])([C])[O];96.0445:[C](=[C])[C]([C][C]=[N])[O];97.0525:[C](=[C])[C]([C][C]=[N])[O];98.0598:[C](=[C])[C]([C][C]=[N])[O];107.0507:[C]1=[C]C([C]=[C][C]1[C])=O;109.029:[C]1=[C]C([C]=[C][C]1[O])=O;115.0538:[C](=[C])[C]([C]C(=[N])[O])[O];120.0446:[C](=[C])C([C]=[C])([C][C]=[N])[O];121.0497:[C](=[C])C([C]=[C])([C][C]=[N])[O];122.0602:[C](=[C])C([C]=[C])([C][C]=[N])[O];123.0649:[C](=[C])C([C]=[C])([C][C]=[N])[O];126.055:[C](=[C])C([C])([C]C(=[N])[O])[O];127.0585:[C](=[C])C([C])([C]C(=[N])[O])[O];132.0441:[C]1=[C]C([C]=[C][C]1[C][C]=[N])=O;136.0755:[C]1=[C][C][C]=[C]C1([C][C]=[N])[O];140.0697:[C](=[C])C([C]=[C])([C]C(=[N])[O])[O];142.0498:[C](=[C][C]=O)[C]([C]C(=[N])[O])[O];150.0548:[C]1=[C]C([C]=[C]C1([C][C]=[N])[O])=O;151.0589:[C]1=[C]C([C]=[C]C1([C][C]=[N])[O])=O;153.0542:[C]1=[C]C([C]=[C]C1([C][C][O])[O])=O 167.058243148 CNP0205492 C8H9NO3 43.0183:[C2H3O]+;44.0134:[CH2NO]+;81.0334:[C5H4O]+H+;95.0496:[C6H7O]+;96.0445:[C5H5NO]+H+;97.0525:[C5H5NO+H]+H+;98.0598:[C5H5NO+2H]+H+;107.0507:[C7H5O+H]+H+;109.029:[C6H5O2]+;115.0538:[C5H7NO2+H]+H+;120.0446:[C7H7NO-H]+;121.0497:[C7H7NO]+;122.0602:[C7H7NO]+H+;123.0649:[C7H7NO+H]+H+;126.055:[C6H8NO2]+;127.0585:[C6H8NO2]+H+;132.0441:[C8H5NO]+H+;136.0755:[C8H7NO+2H]+H+;140.0697:[C7H9NO2]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C8H8O3]+H+ UHFFFAOYSA CJJCCPNQRODTES 570.1943445692857 43.0183_25.2;44.0134_13.3;81.0334_62.9;95.0496_16.7;96.0445_48.1;97.0525_14.4;98.0598_15.9;107.0507_22.9;109.029_13.0;115.0538_28.9;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 23 44 208 208_CNP0205492 0.9445904476659451
0.9420108385150224 InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3 1224.0;720.0;1303.0;448.0;1325.0;1967.0;1585.0;360.0;460.0;348.0;1224.0;1673.0;1324.0;1772.0;1573.0;1325.0;708.0;708.0;808.0;908.0;896.0;1224.0 2 43.0183:[c][C][O];80.0496:[c]([C])n[c][c][C];81.0334:[c]([C])c([c][C])[O];96.0445:[c]([C])n[c][c][C]=O;97.0061:[c]([C][O])c([c][n])[O];97.0525:[c]([C])n[c][c][C]=O;98.0598:c([C])([c][O])n[c][c];109.029:[c]([C])c([c][c][C]=O)[O];115.0538:c([C])(c([c][C][O])[O])[n];120.0446:c1([C])c(c([C])[c][c]n1)[O];121.0497:c1([C])c(c([C])[c][c]n1)[O];122.0602:c1([C])c(c([C])[c][c]n1)[O];123.0649:c1([C])c(c([C])[c][c]n1)[O];126.055:[c]1[c]n[c]c(c1[C][O])[O];127.0585:c([C])(c([c][C][O])[O])n[c];132.0441:c1([C])[c]c([C])c([c]n1)[C]=O;136.0755:c1([C])c(c([C])c([c]n1)[C])[O];140.0697:c1([C])c(c([C][O])[c][c]n1)[O];142.0498:c([c][n])([C]=O)c([C][O])[c][O];150.0548:c1([C])c(c([C])c([c]n1)[C]=O)[O];151.0589:c1([C])c(c([C])c([c]n1)[C]=O)[O];153.0542:c1([c]n[c]c(c1[C][O])[O])[C]=O 167.058243148 CNP0048630 C8H9NO3 43.0183:[C2H3O]+;80.0496:[C5H5N]+H+;81.0334:[C5H5O]+;96.0445:[C5H5NO]+H+;97.0061:[C4H4NO2-H]+;97.0525:[C5H5NO+H]+H+;98.0598:[C5H5NO+2H]+H+;109.029:[C6H4O2]+H+;115.0538:[C5H7NO2+H]+H+;120.0446:[C7H6NO]+;121.0497:[C7H6NO]+H+;122.0602:[C7H6NO+H]+H+;123.0649:[C7H6NO+2H]+H+;126.055:[C6H5NO2+2H]+H+;127.0585:[C6H8NO2]+H+;132.0441:[C8H5NO]+H+;136.0755:[C8H7NO+2H]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H6NO3+H]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA GNKXHPULSPWUAK 564.8409773481519 43.0183_25.2;80.0496_40.7;81.0334_62.9;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;109.029_13.0;115.0538_28.9;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 22 44 208 208_CNP0048630 0.9673727859934858
0.938026356344412 InChI=1S/C8H9NO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,9H2,1H3,(H,10,11) 1224.0;1103.0;2067.0;1224.0;1672.0;1529.0;360.0;460.0;360.0;1629.0;1324.0;1224.0;1224.0;853.0;1584.0;448.0;348.0;348.0;448.0;1324.0;2067.0 2 43.0183:O([C])[c];80.0496:[c]([c][c][c])[c][N];81.0334:[c]([c])c([c])O[C];95.0496:[c]([c])[c]c([c])O[C];96.0445:c([c])(c([c])O[C])[N];97.0525:c([c])(c([c])O[C])[N];98.0598:c([c])(c([c])O[C])[N];107.0507:[c]1[c][c][c]c([c]1)O[C];109.029:c([c])([c][c]O[C])[C]=O;120.0446:[c]1[c][c][c]c(c1[N])O[C];121.0497:[c]1[c][c][c]c(c1[N])O[C];122.0602:[c]1[c][c][c]c(c1[N])O[C];123.0649:[c]1[c][c][c]c(c1[N])O[C];126.055:[c]([c]c([c])C(=O)[O])[c][N];127.0585:[c]([c]c([c][N])O[C])[C][O];132.0441:[c]1[c]c([c]c(c1[N])O[C])[C];140.0697:[c]([c]c(c([c])[N])O[C])[C][O];142.0498:[c]([c]c([c][N])O[C])C(=O)[O];150.0548:[c]1[c]c([c]c(c1[N])O[C])[C]=O;151.0589:[c]1[c]c([c]c(c1[N])O[C])[C]=O;153.0542:[c]1[c]c([c]c(c1[N])[O])C(=O)[O] 167.058243148 CNP0018066 C8H9NO3 43.0183:[C2H3O]+;80.0496:[C5H4N+H]+H+;81.0334:[C5H4O]+H+;95.0496:[C6H5O+H]+H+;96.0445:[C5H7NO-H]+;97.0525:[C5H7NO]+;98.0598:[C5H7NO]+H+;107.0507:[C7H4O+2H]+H+;109.029:[C6H4O2]+H+;120.0446:[C7H7NO-H]+;121.0497:[C7H7NO]+;122.0602:[C7H7NO]+H+;123.0649:[C7H7NO+H]+H+;126.055:[C6H6NO2+H]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H6NO]+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA JNFGLYJROFAOQP 562.4518341329616 43.0183_25.2;80.0496_40.7;81.0334_62.9;95.0496_16.7;96.0445_48.1;97.0525_14.4;98.0598_15.9;107.0507_22.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 21 44 208 208_CNP0018066 0.9651195715984902
0.9378882809687292 InChI=1S/C8H9NO3/c9-7(8(10)11)12-6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11) 1103.0;1684.0;808.0;360.0;2067.0;460.0;1224.0;1584.0;360.0;460.0;1324.0;460.0;1572.0;1584.0;1672.0;1772.0;853.0;2167.0;448.0;348.0;348.0;448.0;1784.0;2067.0 2 43.0183:[c]([c])[O];44.0134:[N][C][O];77.0394:[c]1[c][c][c][c][c]1;79.0537:[c]1[c][c][c][c][c]1;81.0334:[c]([c])c([c][c])[O];95.0496:[c]1[c][c][c]c([c]1)[O];96.0445:[c]([c])c([c])O[C][N];97.0061:[c]([c])O[C]([C]=O)[N];97.0525:[c]([c])c([c])O[C][N];98.0598:[c]([c])c([c])O[C][N];107.0507:[c]1[c][c][c]c([c]1)O[C];115.0538:[c]([c])[c]O[C]([C][O])[N];120.0446:[c]1[c][c][c]c([c]1)O[C][N];121.0497:[c]1[c][c][c]c([c]1)O[C][N];122.0602:[c]1[c][c][c]c([c]1)O[C][N];123.0649:[c]1[c][c][c]c([c]1)O[C][N];126.055:[c]([c])c([c])O[C]([C]=O)[N];127.0585:[c]([c])c([c])O[C]([C][O])[N];132.0441:[c]1[c][c][c]c([c]1)O[C]([C])[N];140.0697:[c]([c])c([c][c])O[C]([C][O])[N];142.0498:[c]([c])c([c])O[C](C(=O)[O])[N];150.0548:[c]1[c][c][c]c([c]1)O[C]([C]=O)[N];151.0589:[c]1[c][c][c]c([c]1)O[C]([C]=O)[N];153.0542:[c]([c])c([c][c])O[C](C(=O)[O])[N] 167.05824314799997 CNP0333196 C8H9NO3 43.0183:[C2HO+H]+H+;44.0134:[CH3NO-H]+;77.0394:[C6H5]+;79.0537:[C6H5+H]+H+;81.0334:[C5H4O]+H+;95.0496:[C6H5O+H]+H+;96.0445:[C5H5NO]+H+;97.0061:[C4H3NO2]+;97.0525:[C5H5NO+H]+H+;98.0598:[C5H5NO+2H]+H+;107.0507:[C7H4O+2H]+H+;115.0538:[C5H6NO2+2H]+H+;120.0446:[C7H7NO-H]+;121.0497:[C7H7NO]+;122.0602:[C7H7NO]+H+;123.0649:[C7H7NO+H]+H+;126.055:[C6H5NO2+2H]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H6NO]+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H8NO3-H]+ UHFFFAOYSA AMVRSHNTGTWNLY 562.3690424845433 43.0183_25.2;44.0134_13.3;77.0394_28.9;79.0537_19.2;81.0334_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;107.0507_22.9;115.0538_28.9;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 24 44 208 208_CNP0333196 0.9461581463984673
0.9341636865346574 InChI=1S/C8H9NO3/c1-2-12-7-4-3-6(5-9-7)8(10)11/h3-5H,2H2,1H3,(H,10,11) 1573.0;1103.0;1685.0;2067.0;1224.0;908.0;1785.0;360.0;460.0;348.0;1573.0;908.0;1225.0;1224.0;1224.0;1674.0;1586.0;448.0;348.0;348.0;448.0;1784.0;2067.0 2 43.0183:O([C])[c];44.0134:[n][c][O];80.0496:[c]1[c][c][c]n[c]1;81.0334:[c][c]c([c])[C]=O;95.0496:[C]([C])O[c][c][c][c];96.0445:[c]1[c][c][c]nc1[O];97.0061:c([c])([c][n])C(=O)[O];97.0525:[C]([C])Oc([c])n[c];98.0598:[C]([C])Oc([c])n[c];107.0507:[C]([C])O[c][c][c][c][c];109.029:[c]([c]c([c])C(=O)[O])[c];120.0446:[C]([C])Oc1[c][c][c][c]n1;121.0497:[C]([C])Oc1[c][c][c][c]n1;122.0602:[C]([C])Oc1[c][c][c][c]n1;123.0649:[C]([C])Oc1[c][c][c][c]n1;126.055:[C]([C])O[c]n[c][c][C]=O;127.0585:[C]([C])O[c]n[c][c][C][O];132.0441:[C]([C])Oc1[c][c]c([c]n1)[C];140.0697:[C]([C])Oc([c])n[c][c][C][O];142.0498:[C]([C])O[c]n[c][c]C(=O)[O];150.0548:[C]([C])Oc1[c][c]c([c]n1)[C]=O;151.0589:[C]([C])Oc1[c][c]c([c]n1)[C]=O;153.0542:[c]1[c]c([c]nc1O[C])C(=O)[O] 167.058243148 CNP0230094 C8H9NO3 43.0183:[C2H2O]+H+;44.0134:[CNO+H]+H+;80.0496:[C5H3N+2H]+H+;81.0334:[C5H2O+2H]+H+;95.0496:[C6H6O]+H+;96.0445:[C5H3NO+2H]+H+;97.0061:[C4H3NO2]+;97.0525:[C5H7NO]+;98.0598:[C5H7NO]+H+;107.0507:[C7H8O-H]+;109.029:[C6H4O2]+H+;120.0446:[C7H7NO-H]+;121.0497:[C7H7NO]+;122.0602:[C7H7NO]+H+;123.0649:[C7H7NO+H]+H+;126.055:[C6H5NO2+2H]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H6NO]+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA RAMUDXNFZBUNHO 560.1357310677841 43.0183_25.2;44.0134_13.3;80.0496_40.7;81.0334_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;107.0507_22.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 23 44 208 208_CNP0230094 0.9557306922877674
0.9305252438311934 InChI=1S/C8H9NO3/c1-4-7(11)5(9-2)3-6(10)8(4)12/h3,9,12H,1-2H3 1060.0;1203.0;1303.0;696.0;1060.0;2067.0;1365.0;360.0;460.0;1803.0;305.0;1703.0;1265.0;1001.0;1224.0;1224.0;1001.0;1056.0;1056.0;1056.0;1156.0;960.0;960.0 2 43.0183:[C]([C])=O;80.0496:[C]([C])[C][C][N][C];81.0334:[C]([C])C([C]=[C])=O;93.057:[C]([C])[C]C(=[C])[N][C];94.0668:[C]([C])[C]C(=[C])[N][C];96.0445:[C]([C])C(C(=[C])[N])=O;97.0061:C(=[C][C]=O)([C]=O)[N];97.0525:[C]([C])C([C][N][C])=O;98.0598:[C]([C])C([C][N][C])=O;109.029:[C]([C])=C(C([C]=[C])=O)[O];120.0446:C([C])(C(C(=[C])[N][C])=O)=[C];121.0497:C([C])(C(C(=[C])[N][C])=O)=[C];122.0602:[C]([C])=[C]C([C]=[C][N][C])=O;123.0649:[C]([C])=[C]C([C]=[C][N][C])=O;126.055:C([C])(C([C][N][C])=O)=[C][O];127.0585:C([C])(C([C][N][C])=O)=[C][O];132.0441:C=1([C])C(C(=[C][C][C]1)[N][C])=O;136.0755:C=1([C])C(C(=[C][C][C]1)[N][C])=O;140.0697:C([C])(C(C(=[C])[N][C])=O)=[C][O];142.0498:C(=[C]C([C][O])=O)([C]=O)[N][C];150.0548:C=1([C])C(C(=[C]C([C]1)=O)[N][C])=O;151.0589:C=1([C])C(C(=[C]C([C]1)=O)[N][C])=O;153.0542:C=1([C])C(C(=[C]C(C1[O])=O)[N])=O 167.058243148 CNP0080303 C8H9NO3 43.0183:[C2HO+H]+H+;80.0496:[C5H7N-H]+;81.0334:[C5H3O+H]+H+;93.057:[C6H8N-H]+;94.0668:[C6H8N]+;96.0445:[C5H5NO]+H+;97.0061:[C4H2NO2]+H+;97.0525:[C5H7NO]+;98.0598:[C5H7NO]+H+;109.029:[C6H4O2]+H+;120.0446:[C7H6NO]+;121.0497:[C7H6NO]+H+;122.0602:[C7H7NO]+H+;123.0649:[C7H7NO+H]+H+;126.055:[C6H8NO2]+;127.0585:[C6H8NO2]+H+;132.0441:[C8H7NO-H]+;136.0755:[C8H7NO+2H]+H+;140.0697:[C7H9NO2]+H+;142.0498:[C6H6NO3+H]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA ZGITUQPDWVLERE 557.9540772601808 43.0183_25.2;80.0496_40.7;81.0334_62.9;93.057_22.9;94.0668_62.9;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 23 44 208 208_CNP0080303 0.9358183255097576
0.9299774690352678 InChI=1S/C8H9NO3/c1-6(11)7(3-10)2-8-4-12-5-9-8/h2-6,11H,1H3 1060.0;1203.0;1356.0;1303.0;448.0;1903.0;708.0;360.0;460.0;348.0;1685.0;896.0;1573.0;1673.0;1716.0;1574.0;708.0;708.0;808.0;908.0;896.0;1325.0 2 43.0183:[C][C]=O;44.0134:[n][c]o;81.0334:[C]([C])C(=[C])[C]=O;95.0496:[C]([C])C(=[C][c])[C]=O;96.0445:[C]=[C]c1[c]o[c]n1;97.0525:[C]([C])([C]=[C][c][n])[O];98.0598:[C]([C])([C]=[C][c][n])[O];107.0507:[C]([C])C(=[C][c][c])[C]=O;109.029:[C](=[C][c][c]o[c])[C]=O;120.0446:[C]([C])[C]=[C]c1[c]o[c]n1;121.0497:[C]([C])[C]=[C]c1[c]o[c]n1;122.0602:[C]([C])[C]=[C]c1[c]o[c]n1;123.0649:[C]([C])[C]=[C]c1[c]o[c]n1;126.055:[C](=[C]c1[c]o[c]n1)[C][O];127.0585:[C]([C])(C(=[C][c][n])[C]=O)[O];132.0441:[C]([C])C(=[C]c1[c]o[c]n1)[C];136.0755:[C]([C])C(=[C]c1[c]o[c]n1)[C];140.0697:[C]([C])([C]=[C]c1[c]o[c]n1)[O];142.0498:C(=[C][c]n[c]o)([C]=O)[C][O];150.0548:[C]([C])C(=[C]c1[c]o[c]n1)[C]=O;151.0589:[C]([C])C(=[C]c1[c]o[c]n1)[C]=O;153.0542:C(=[C]c1[c]o[c]n1)([C]=O)[C][O] 167.058243148 CNP0256515 C8H9NO3 43.0183:[C2HO+H]+H+;44.0134:[CHNO]+H+;81.0334:[C5H5O]+;95.0496:[C6H5O+H]+H+;96.0445:[C5H3NO+2H]+H+;97.0525:[C5H6NO]+H+;98.0598:[C5H6NO+H]+H+;107.0507:[C7H6O]+H+;109.029:[C6H4O2]+H+;120.0446:[C7H6NO]+;121.0497:[C7H6NO]+H+;122.0602:[C7H6NO+H]+H+;123.0649:[C7H6NO+2H]+H+;126.055:[C6H5NO2+2H]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H7NO-H]+;136.0755:[C8H7NO+2H]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H5NO3+2H]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA BZXLEEHULFONSG 557.6256249341067 43.0183_25.2;44.0134_13.3;81.0334_62.9;95.0496_16.7;96.0445_48.1;97.0525_14.4;98.0598_15.9;107.0507_22.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 22 44 208 208_CNP0256515 0.9355138449929793
0.929771898412042 InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 1224.0;720.0;1203.0;448.0;1325.0;1584.0;1685.0;360.0;460.0;348.0;1324.0;1573.0;1224.0;1224.0;1573.0;708.0;708.0;808.0;908.0;896.0;1224.0 2 43.0183:[c][C][O];80.0496:[c]([C])n[c][c][C];81.0334:[c]([C])[c][c][C]=O;96.0445:[c]([C])n[c][c][C][O];97.0061:[c]([C]=O)c([c][n])[O];97.0525:[c]([C])n[c][c][C][O];98.0598:[c]([C])n[c][c][C][O];109.029:[c]([C])c(c([C]=O)[c])[O];120.0446:c1([C])c([c]c([c]n1)[C])[O];121.0497:c1([C])c([c]c([c]n1)[C])[O];122.0602:c1([C])c([c]c([c]n1)[C])[O];123.0649:c1([C])c([c]c([c]n1)[C])[O];126.055:c1([c]n[c]c([c]1)[O])[C][O];127.0585:c([C])([c][O])n[c][c][C][O];132.0441:c1([C])[c]c([C]=O)c([c]n1)[C];136.0755:c1([C])c(c([C])c([c]n1)[C])[O];140.0697:c1([C])c([c]c([c]n1)[C][O])[O];142.0498:c([c][n])([C][O])c([C]=O)[c][O];150.0548:c1([C])c(c([C]=O)c([c]n1)[C])[O];151.0589:c1([C])c(c([C]=O)c([c]n1)[C])[O];153.0542:c1([c]n[c]c(c1[C]=O)[O])[C][O] 167.058243148 CNP0119632 C8H9NO3 43.0183:[C2H3O]+;80.0496:[C5H5N]+H+;81.0334:[C5H3O+H]+H+;96.0445:[C5H7NO-H]+;97.0061:[C4H2NO2]+H+;97.0525:[C5H7NO]+;98.0598:[C5H7NO]+H+;109.029:[C6H4O2]+H+;120.0446:[C7H6NO]+;121.0497:[C7H6NO]+H+;122.0602:[C7H6NO+H]+H+;123.0649:[C7H6NO+2H]+H+;126.055:[C6H5NO2+2H]+H+;127.0585:[C6H8NO2]+H+;132.0441:[C8H5NO]+H+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H6NO3+H]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA RADKZDMFGJYCBB 557.5023623271499 43.0183_25.2;80.0496_40.7;81.0334_62.9;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 21 44 208 208_CNP0119632 0.9591519091282203
0.9289258103330664 InChI=1S/C8H9NO3/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,9-10H,1-2H3 972.0;1280.0;1180.0;708.0;1072.0;1420.0;1056.0;360.0;460.0;348.0;960.0;1056.0;960.0;1060.0;1421.0;808.0;1168.0;1068.0;808.0;708.0;1072.0;1256.0 2 43.0183:[c]([C])o;80.0496:C([C])([c][c][c])=[N];81.0334:[c]([C])[c]c([c])[O];96.0445:C([C])([c]c([c])[O])=[N];97.0061:c([C]=[N])([c][O])c=O;97.0525:C([C])([c]c([c])[O])=[N];98.0598:C([C])([c]c([c])[O])=[N];107.0507:[c]([C])[c]c([c][C][C])[O];109.029:c1([C])[c][c][c]c(=O)o1;120.0446:c([C])([c][c][c]C([C])=[N])o;121.0497:c([C])([c][c][c]C([C])=[N])o;122.0602:[c]([C])[c]c([c]C([C])=[N])[O];123.0649:[c]([C])[c]c([c]C([C])=[N])[O];126.055:C([C])(c(c([c])[O])c=O)=[N];127.0585:[c]([c]c([c]C([C])=[N])[O])o;132.0441:[c]([C])[c][c]c(C([C])=[N])c=O;136.0755:[c]([C])[c][c]c(C([C])=[N])c=O;140.0697:c([C])([c]c([c]C([C])=[N])[O])o;142.0498:C([C])(c(c([c])[O])c(=O)o)=[N];150.0548:c1([C])[c][c]c(C([C])=[N])c(=O)o1;151.0589:c1([C])[c][c]c(C([C])=[N])c(=O)o1;153.0542:[c]1[c]c(c(C([C])=[N])c(=O)o1)[O] 167.058243148 CNP0074250 C8H9NO3 43.0183:[C2H3O]+;80.0496:[C5H4N+H]+H+;81.0334:[C5H5O]+;96.0445:[C5H6NO]+;97.0061:[C4H2NO2]+H+;97.0525:[C5H6NO]+H+;98.0598:[C5H6NO+H]+H+;107.0507:[C7H8O-H]+;109.029:[C6H3O2+H]+H+;120.0446:[C7H7NO-H]+;121.0497:[C7H7NO]+;122.0602:[C7H9NO-H]+;123.0649:[C7H9NO]+;126.055:[C6H6NO2+H]+H+;127.0585:[C6H6NO2+2H]+H+;132.0441:[C8H8NO-2H]+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H9NO2]+H+;142.0498:[C6H6NO3+H]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA NGBJXTBTFVALDW 556.9950377848925 43.0183_25.2;80.0496_40.7;81.0334_62.9;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;107.0507_22.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 22 44 208 208_CNP0074250 0.9376929999625672
0.9114090292756082 InChI=1S/C8H9NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3,7-8,11-12H,1,4H2 696.0;720.0;1303.0;696.0;1639.0;1044.0;360.0;460.0;1539.0;696.0;1639.0;1686.0;696.0;796.0;708.0;1156.0;1056.0;1056.0;1156.0;696.0;796.0 2 43.0183:[C]([C])=O;80.0496:C([C]C(=[C])[C])#N;81.0334:C([C])(=[C])C([C])=O;93.057:C([C]C(=[C])[C][C])#N;94.0668:C([C]C(=[C])[C][C])#N;95.0496:[C][C]C(=[C])C([C])=O;96.0445:C([C][C]=[C][C][O])#N;97.0525:C([C][C]=[C][C][O])#N;109.029:[C]1=[C][C][C]([C]C1=O)[O];120.0446:C([C][C]=[C][C][C]([C])[O])#N;121.0497:C([C][C]=[C][C][C]([C])[O])#N;122.0602:C([C][C]=[C][C][C]([C])[O])#N;123.0649:C([C][C]=[C][C][C]([C])[O])#N;126.055:C([C][C]=[C][C]([C][O])[O])#N;127.0585:C([C][C]=[C][C]([C][O])[O])#N;132.0441:C([C]C1=[C][C][C][C]C1=O)#N;136.0755:C([C]C1=[C][C][C]([C][C]1)[O])#N;140.0697:C([C][C]=[C][C]([C]([C])[O])[O])#N;150.0548:C([C]C1=[C][C][C]([C]C1=O)[O])#N;151.0589:C([C]C1=[C][C][C]([C]C1=O)[O])#N;153.0542:C([C]C(=[C][C]([C][O])[O])[C]=O)#N 167.058243148 CNP0212922 C8H9NO3 43.0183:[C2H2O]+H+;80.0496:[C5H3N+2H]+H+;81.0334:[C5H5O]+;93.057:[C6H5N+H]+H+;94.0668:[C6H5N+2H]+H+;95.0496:[C6H5O+H]+H+;96.0445:[C5H5NO]+H+;97.0525:[C5H5NO+H]+H+;109.029:[C6H5O2]+;120.0446:[C7H7NO-H]+;121.0497:[C7H7NO]+;122.0602:[C7H7NO]+H+;123.0649:[C7H7NO+H]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H5NO]+H+;136.0755:[C8H7NO+2H]+H+;140.0697:[C7H9NO2]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H7NO3]+ UHFFFAOYSA SGNMKYZAUDWHLS 546.4917661366751 43.0183_25.2;80.0496_40.7;81.0334_62.9;93.057_22.9;94.0668_62.9;95.0496_16.7;96.0445_48.1;97.0525_14.4;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;150.0548_999.0;151.0589_136.9;153.0542_15.5 21 44 208 208_CNP0212922 0.9237865337883112
0.8950886306933941 InChI=1S/C8H9NO3/c1-6-2-3-8(9(11)12)4-7(6)5-10/h2-4,10H,5H2,1H3 1224.0;1931.0;1629.0;1529.0;1529.0;1784.0;1324.0;1831.0;1224.0;1931.0;2031.0;653.0;955.0;955.0;1055.0;1155.0;1324.0;1931.0;1167.0;1067.0;1931.0;1224.0;360.0;460.0;348.0 2 43.0183:[c][C][O];44.0134:N([c])=O;77.0394:[c]([c][c][C])[c][c];79.0537:[c]([c][c][C])[c][c];81.0334:[c]([c][c][c])[C][O];94.0668:[c][c]c([C])c([c])[C];95.0496:c([C])([c])c([c])[C][O];96.0445:[c]([c][c][C])[c]N=O;97.0061:[c]([c])c([c])N(=O)=O;97.0525:[c]([c][c][C])[c]N=O;98.0598:[c]([c][c][C])[c]N=O;107.0507:[c]1[c][c]c([c][c]1)[C][O];120.0446:[c]1[c]c([C])[c][c]c1N=O;121.0497:[c]1[c]c([C])[c][c]c1N=O;122.0602:[c]1[c]c([C])[c][c]c1N=O;123.0649:[c]1[c]c([C])[c][c]c1N=O;126.055:[c]([c][c][C])c([c])N(=O)=O;127.0585:[c]([C])c([c][c]N=O)[C][O];132.0441:[c]1[c]c([C])c([c]c1N=O)[C];136.0755:[c]1[c]c([C])c([c]c1N=O)[C];140.0697:[c]([C])c([c]c([c])N=O)[C][O];142.0498:[c]([C])c([c][c]N(=O)=O)[C][O];150.0548:[c]1[c]c([C])c([c]c1N(=O)=O)[C];151.0589:[c]1[c]c([C])c([c]c1N(=O)=O)[C];153.0542:[c]1[c][c]c([c]c1N(=O)=O)[C][O] 167.058243148 CNP0356204 C8H9NO3 43.0183:[C2H3O]+;44.0134:[CNO+H]+H+;77.0394:[C6H6-H]+;79.0537:[C6H6]+H+;81.0334:[C5H5O]+;94.0668:[C7H7+2H]+H+;95.0496:[C6H8O-H]+;96.0445:[C5H5NO]+H+;97.0061:[C4H3NO2]+;97.0525:[C5H5NO+H]+H+;98.0598:[C5H5NO+2H]+H+;107.0507:[C7H6O]+H+;120.0446:[C7H6NO]+;121.0497:[C7H6NO]+H+;122.0602:[C7H6NO+H]+H+;123.0649:[C7H6NO+2H]+H+;126.055:[C6H6NO2+H]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H8NO-2H]+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA IBQRNQSJJZLSTK 536.7058597447475 43.0183_25.2;44.0134_13.3;77.0394_28.9;79.0537_19.2;81.0334_62.9;94.0668_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;107.0507_22.9;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 25 44 208 208_CNP0356204 0.9361233448461095
0.8824931021108177 InChI=1S/C8H9NO3/c9-8(12)4-5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2,(H2,9,12) 961.0;720.0;348.0;1324.0;1224.0;1684.0;1572.0;360.0;460.0;1684.0;613.0;1784.0;1572.0;1224.0;1224.0;1324.0;808.0;348.0;1584.0;1584.0;1684.0;1784.0;1224.0;1324.0 2 43.0183:[C]([C])[O];44.0134:[N]=[C][O];80.0496:c([c])([c])[C][C]=[N];81.0334:[c][c][c][c][c][O];93.057:[c][c]c([c])[C][C]=[N];94.0668:[c][c]c([c])[C][C]=[N];95.0496:[c][c]c([c][c][O])[C];96.0445:c([c])([c])[C]C(=[N])[O];97.0525:c([c])([c])[C]C(=[N])[O];98.0598:c([c])([c])[C]C(=[N])[O];107.0507:[c]1[c]c([c]c([c]1)[O])[C];109.029:[c]1[c][c][c]c(c1[O])[O];120.0446:[c][c]c([c][c])[C]C(=[N])[O];121.0497:[c][c]c([c][c])[C]C(=[N])[O];122.0602:[c][c]c([c][c])[C]C(=[N])[O];123.0649:[c][c]c([c][c])[C]C(=[N])[O];126.055:c([c])([c][c][O])[C]C(=[N])[O];127.0585:c([c])([c][c][O])[C]C(=[N])[O];132.0441:[c]1[c]c([c][c][c]1)[C]C(=[N])[O];140.0697:[c][c]c([c][c][O])[C]C(=[N])[O];142.0498:[c]([c]c([c][O])[O])[C]C(=[N])[O];150.0548:[c]1[c]c([c]c([c]1)[O])[C]C(=[N])[O];151.0589:[c]1[c]c([c]c([c]1)[O])[C]C(=[N])[O];153.0542:[c]1[c]c([c]c(c1[O])[O])[C][C][O] 167.058243148 CNP0087042 C8H9NO3 43.0183:[C2H3O]+;44.0134:[CH2NO]+;80.0496:[C5H4N+H]+H+;81.0334:[C5H4O]+H+;93.057:[C6H5N+H]+H+;94.0668:[C6H5N+2H]+H+;95.0496:[C6H6O]+H+;96.0445:[C5H6NO]+;97.0525:[C5H6NO]+H+;98.0598:[C5H6NO+H]+H+;107.0507:[C7H5O+H]+H+;109.029:[C6H5O2]+;120.0446:[C7H6NO]+;121.0497:[C7H6NO]+H+;122.0602:[C7H6NO+H]+H+;123.0649:[C7H6NO+2H]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H5NO]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C8H8O3]+H+ UHFFFAOYSA PFDFJMIGPOJBQV 529.1534300019919 43.0183_25.2;44.0134_13.3;80.0496_40.7;81.0334_62.9;93.057_22.9;94.0668_62.9;95.0496_16.7;96.0445_48.1;97.0525_14.4;98.0598_15.9;107.0507_22.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 24 44 208 208_CNP0087042 0.9380306096081775
0.8818596022449273 InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3 1091.0;1303.0;1203.0;1324.0;1224.0;1572.0;1572.0;360.0;460.0;908.0;360.0;1967.0;1224.0;1584.0;1224.0;1324.0;1324.0;920.0;1203.0;1303.0;1967.0;1224.0;1324.0 2 43.0183:O([C])[C];80.0496:[c][c][c][c][c][N];81.0334:[c]([c][c][c])[c][O];93.057:[c]1[c][c][c]c([c]1)[N];95.0496:[c][c]c([c])[C]O[C];96.0445:[c]([c])c(c([c])[N])[O];97.0061:[c]([c][c][N])C(=O)[O];97.0525:[c]([c])c(c([c])[N])[O];98.0598:[c]([c])c(c([c])[N])[O];109.029:[c][c]c([c])C(=O)O[C];120.0446:[c]1[c]c([c]c([c]1)[N])[C]=O;121.0497:[c]1[c]c([c]c(c1[O])[N])[C];122.0602:[c]1[c]c([c]c(c1[O])[N])[C];123.0649:[c][c]c([c][c][N])[C]O[C];126.055:c([c])([c][c][N])C(=O)O[C];127.0585:c([c])([c][c][N])C(=O)O[C];132.0441:[c]1[c]c([c]c([c]1)[N])[C]O[C];136.0755:[c]1[c]c([c]c([c]1)[N])[C]O[C];140.0697:[c][c]c([c][c][N])C(=O)O[C];142.0498:[c]([c]c([c][O])[N])C(=O)O[C];150.0548:[c]1[c]c([c]c([c]1)[N])C(=O)O[C];151.0589:[c]1[c]c([c]c([c]1)[N])C(=O)O[C];153.0542:[c]1[c]c([c]c(c1[O])[N])C(=O)[O] 167.058243148 CNP0023118 C8H9NO3 43.0183:[C2H3O]+;80.0496:[C5H5N]+H+;81.0334:[C5H4O]+H+;93.057:[C6H4N+2H]+H+;95.0496:[C6H6O]+H+;96.0445:[C5H6NO]+;97.0061:[C4H3NO2]+;97.0525:[C5H6NO]+H+;98.0598:[C5H6NO+H]+H+;109.029:[C6H6O2-H]+;120.0446:[C7H3NO+2H]+H+;121.0497:[C7H5NO+H]+H+;122.0602:[C7H5NO+2H]+H+;123.0649:[C7H8NO]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H8NO-2H]+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA VNQABZCSYCTZMS 528.7735758975916 43.0183_25.2;80.0496_40.7;81.0334_62.9;93.057_22.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 23 44 208 208_CNP0023118 0.9344424415852415
0.8791211527303148 InChI=1S/C8H9NO3/c10-6-1-4-5(2-7(6)11)9-3-8(4)12/h1-2,8-12H,3H2 753.0;720.0;1324.0;1529.0;1684.0;1834.0;360.0;460.0;1684.0;610.0;1784.0;1834.0;1224.0;1629.0;1224.0;1324.0;653.0;1629.0;1156.0;1256.0;1684.0;1784.0;1224.0;1324.0 2 43.0183:[C]([C])[O];80.0496:c1([c])[c][C][C][N]1;81.0334:[c]([c])[c][C]([C])[O];93.057:c1([c])c([c])[N][C][C]1;94.0668:c1([c])c([c])[N][C][C]1;95.0496:c([c])([c][c])[C]([C])[O];96.0445:c1([c])[c][C]([C][N]1)[O];97.0061:[c]([c]c([c][O])[O])[N];97.0525:c1([c])[c][C]([C][N]1)[O];98.0598:c1([c])[c][C]([C][N]1)[O];109.029:[c]1[c]c(c([c][c]1)[O])[O];115.0538:[c]([c][c][O])[C]([C][N])[O];120.0446:[c]1[c][c]c([c]c1[N][C])[O];121.0497:[c]1[c][c]c([c]c1[N][C])[O];122.0602:c1([c])c([c][c])[N][C][C]1[O];123.0649:c1([c])c([c][c])[N][C][C]1[O];126.055:c1([c][c][O])[c][C]([C][N]1)[O];127.0585:c1([c][c][O])[c][C]([C][N]1)[O];132.0441:c12[c][c][c][c]c1[N][C][C]2[O];140.0697:c1([c])c([c][c][O])[N][C][C]1[O];142.0498:[c]([c]c([c][O])[O])[C]([C][N])[O];150.0548:c12[c][c]c([c]c1[N][C][C]2[O])[O];151.0589:c12[c][c]c([c]c1[N][C][C]2[O])[O];153.0542:c1([c]c(c([c][c]1)[O])[O])[C]([C])[O] 167.058243148 CNP0170270 C8H9NO3 43.0183:[C2H4O-H]+;80.0496:[C5H4N+H]+H+;81.0334:[C5H5O]+;93.057:[C6H5N+H]+H+;94.0668:[C6H5N+2H]+H+;95.0496:[C6H6O]+H+;96.0445:[C5H6NO]+;97.0061:[C4H4NO2-H]+;97.0525:[C5H6NO]+H+;98.0598:[C5H6NO+H]+H+;109.029:[C6H4O2]+H+;115.0538:[C5H7NO2+H]+H+;120.0446:[C7H4NO+H]+H+;121.0497:[C7H4NO+2H]+H+;122.0602:[C7H6NO+H]+H+;123.0649:[C7H6NO+2H]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H5NO]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H8NO3]+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C8H8O3]+H+ UHFFFAOYSA XZENFLCMUCFEMQ 527.1315687815263 43.0183_25.2;80.0496_40.7;81.0334_62.9;93.057_22.9;94.0668_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;109.029_13.0;115.0538_28.9;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 24 44 208 208_CNP0170270 0.9355291920915925
0.8759290472592858 InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,9H2,1H3 1091.0;1303.0;1203.0;1324.0;1224.0;1572.0;1572.0;360.0;460.0;908.0;360.0;1967.0;1224.0;1224.0;1324.0;1324.0;920.0;1203.0;1303.0;1967.0;1224.0;1324.0 2 43.0183:O([C])[C];80.0496:[c]([c][c][c])[c][N];81.0334:[c][c][c][c][c][O];93.057:[c]1[c][c][c][c]c1[N];95.0496:[c][c]c([c])[C]O[C];96.0445:[c]([c])c(c([c])[O])[N];97.0525:[c]([c])c(c([c])[O])[N];98.0598:[c]([c])c(c([c])[O])[N];109.029:[c][c]c([c])C(=O)O[C];120.0446:[c]1[c]c([c][c]c1[N])[C]=O;121.0497:[c]1[c]c([c]c(c1[N])[O])[C];122.0602:[c]1[c]c([c]c(c1[N])[O])[C];123.0649:[c]([c]c([c])[C]O[C])[c][N];126.055:[c]([c][c]C(=O)O[C])[c][N];127.0585:[c]([c][c]C(=O)O[C])[c][N];132.0441:[c]1[c]c([c][c]c1[N])[C]O[C];136.0755:[c]1[c]c([c][c]c1[N])[C]O[C];140.0697:[c]([c]c([c])C(=O)O[C])[c][N];142.0498:[c]([c]c([c][N])[O])C(=O)O[C];150.0548:[c]1[c]c([c][c]c1[N])C(=O)O[C];151.0589:[c]1[c]c([c][c]c1[N])C(=O)O[C];153.0542:[c]1[c]c([c]c(c1[N])[O])C(=O)[O] 167.058243148 CNP0083419 C8H9NO3 43.0183:[C2H3O]+;80.0496:[C5H5N]+H+;81.0334:[C5H4O]+H+;93.057:[C6H4N+2H]+H+;95.0496:[C6H6O]+H+;96.0445:[C5H6NO]+;97.0525:[C5H6NO]+H+;98.0598:[C5H6NO+H]+H+;109.029:[C6H6O2-H]+;120.0446:[C7H3NO+2H]+H+;121.0497:[C7H5NO+H]+H+;122.0602:[C7H5NO+2H]+H+;123.0649:[C7H8NO]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H8NO-2H]+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA OCZXDVNSNDITBS 525.2175441224293 43.0183_25.2;80.0496_40.7;81.0334_62.9;93.057_22.9;95.0496_16.7;96.0445_48.1;97.0525_14.4;98.0598_15.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 22 44 208 208_CNP0083419 0.932313907274063
0.875234040867962 InChI=1S/C8H9NO3/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4,10H,9H2,1H3 1091.0;1303.0;1203.0;1324.0;1224.0;1572.0;1572.0;360.0;460.0;908.0;360.0;1224.0;1584.0;1224.0;1324.0;1529.0;920.0;1203.0;1303.0;1967.0;1224.0;1324.0 2 43.0183:O([C])[C];80.0496:[c]([c])c([c][c])[N];81.0334:[c][c]c([c][c])[O];93.057:[c]1[c][c][c][c]c1[N];96.0445:[c]([c]c([c])[O])[c][N];97.0061:c([c])([c]C(=O)[O])[N];97.0525:[c]([c]c([c])[O])[c][N];98.0598:[c]([c]c([c])[O])[c][N];109.029:c([c])([c][c])C(=O)O[C];120.0446:[c]1[c][c][c]c(c1[N])[C]=O;121.0497:[c]1[c]c([c]c(c1[N])[C])[O];122.0602:[c]1[c]c([c]c(c1[N])[C])[O];123.0649:[c]([c])c(c([c])[C]O[C])[N];126.055:c([c])(c([c])[N])C(=O)O[C];127.0585:c([c])(c([c])[N])C(=O)O[C];132.0441:[c]1[c][c][c]c(c1[N])[C]O[C];136.0755:[c]1[c][c][c]c(c1[N])[C]O[C];140.0697:[c]([c])c(c([c])C(=O)O[C])[N];142.0498:[c]([c]c([c][N])C(=O)O[C])[O];150.0548:[c]1[c][c][c]c(c1[N])C(=O)O[C];151.0589:[c]1[c][c][c]c(c1[N])C(=O)O[C];153.0542:[c]1[c]c([c]c(c1[N])C(=O)[O])[O] 167.058243148 CNP0205300 C8H9NO3 43.0183:[C2H3O]+;80.0496:[C5H5N]+H+;81.0334:[C5H4O]+H+;93.057:[C6H4N+2H]+H+;96.0445:[C5H6NO]+;97.0061:[C4H3NO2]+;97.0525:[C5H6NO]+H+;98.0598:[C5H6NO+H]+H+;109.029:[C6H4O2]+H+;120.0446:[C7H3NO+2H]+H+;121.0497:[C7H5NO+H]+H+;122.0602:[C7H5NO+2H]+H+;123.0649:[C7H8NO]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H8NO-2H]+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA DWBKSTKVIIRFHL 524.8008099689695 43.0183_25.2;80.0496_40.7;81.0334_62.9;93.057_22.9;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 22 44 208 208_CNP0205300 0.9334883104269616
0.8732222789945555 InChI=1S/C8H9NO3/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-4,10H,5-6H2 1224.0;1167.0;955.0;1067.0;1324.0;808.0;1224.0;1529.0;1224.0;360.0;460.0;1324.0;1629.0;448.0;1831.0;1831.0;1931.0;348.0;2031.0;1931.0;1831.0;1831.0;1224.0;1324.0 2 43.0183:[c]([c])[O];44.0134:N([C])=O;77.0394:[c]1[c][c][c][c][c]1;79.0537:[c][c]c([c])[C][C];81.0334:[c]([c])c([c][c])[O];94.0668:[c][c]c([c][c])[C][C];95.0496:[c]1[c][c][c][c]c1[O];96.0445:[C]([C]c([c])[c])N=O;97.0525:[C]([C]c([c])[c])N=O;98.0598:[C]([C]c([c])[c])N=O;107.0507:[c]1[c]c([c][c]c1[O])[C];120.0446:[c][c]c([c][c])[C][C]N=O;121.0497:[c][c]c([c][c])[C][C]N=O;122.0602:[c][c]c([c][c])[C][C]N=O;123.0649:[c][c]c([c][c])[C][C]N=O;126.055:[c][c]c([c])[C][C]N(=O)=O;127.0585:[c][c]c([c])[C][C]N(=O)=O;132.0441:[c]1[c]c([c][c][c]1)[C][C]N=O;136.0755:[c]1[c]c([c][c][c]1)[C][C]N=O;140.0697:[c][c]c([c][c])[C][C]N(=O)=O;142.0498:[c]([c][c][C][C]N(=O)=O)[c][O];150.0548:[c]1[c]c([c][c][c]1)[C][C]N(=O)=O;151.0589:[c]1[c]c([c][c][c]1)[C][C]N(=O)=O;153.0542:[c]([c][c][C][C]N(=O)=O)c([c])[O] 167.058243148 CNP0085572 C8H9NO3 43.0183:[C2H2O]+H+;44.0134:[CH2NO]+;77.0394:[C6H3+H]+H+;79.0537:[C6H7]+;81.0334:[C5H5O]+;94.0668:[C7H8+H]+H+;95.0496:[C6H5O+H]+H+;96.0445:[C5H6NO]+;97.0525:[C5H6NO]+H+;98.0598:[C5H6NO+H]+H+;107.0507:[C7H7O]+;120.0446:[C7H8NO-2H]+;121.0497:[C7H8NO-H]+;122.0602:[C7H8NO]+;123.0649:[C7H8NO]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H8NO-2H]+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H8NO3-H]+ UHFFFAOYSA VUBNQBXWQVHBLU 523.594533463109 43.0183_25.2;44.0134_13.3;77.0394_28.9;79.0537_19.2;81.0334_62.9;94.0668_62.9;95.0496_16.7;96.0445_48.1;97.0525_14.4;98.0598_15.9;107.0507_22.9;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 24 44 208 208_CNP0085572 0.9272592546585201
0.8706881335156595 InChI=1S/C8H9NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4,9H2 753.0;720.0;1203.0;1324.0;1224.0;1967.0;1572.0;360.0;460.0;1967.0;1324.0;1967.0;1729.0;1224.0;1224.0;1324.0;348.0;1584.0;1584.0;1684.0;1784.0;1224.0;1324.0 2 43.0183:[C]([C])=O;80.0496:c([c])([c])[C][C][N];81.0334:[c][c][c][c][c][O];93.057:[c][c]c([c])[C][C][N];94.0668:[c][c]c([c])[C][C][N];95.0496:[c][c]c([c])C([C])=O;96.0445:c([c])([c])C([C][N])=O;97.0525:c([c])([c])C([C][N])=O;98.0598:c([c])([c])C([C][N])=O;109.029:[c]1[c][c][c]c(c1[O])[O];120.0446:[c][c]c([c][c])C([C][N])=O;121.0497:[c][c]c([c][c])C([C][N])=O;122.0602:[c][c]c([c][c])C([C][N])=O;123.0649:[c][c]c([c][c])C([C][N])=O;126.055:c([c])([c][c][O])C([C][N])=O;127.0585:c([c])([c][c][O])C([C][N])=O;132.0441:[c]1[c]c([c][c][c]1)C([C][N])=O;136.0755:[c]1[c]c([c]c([c]1)[O])[C][C][N];140.0697:[c][c]c([c][c][O])C([C][N])=O;142.0498:[c]([c]c([c][O])[O])C([C][N])=O;150.0548:[c]1[c]c([c]c([c]1)[O])C([C][N])=O;151.0589:[c]1[c]c([c]c([c]1)[O])C([C][N])=O;153.0542:[c]([c]c(c([c])[O])[O])C([C][N])=O 167.058243148 CNP0133774 C8H9NO3 43.0183:[C2HO+H]+H+;80.0496:[C5H6N]+;81.0334:[C5H4O]+H+;93.057:[C6H7N]+;94.0668:[C6H7N]+H+;95.0496:[C6H4O+2H]+H+;96.0445:[C5H6NO]+;97.0525:[C5H6NO]+H+;98.0598:[C5H6NO+H]+H+;109.029:[C6H5O2]+;120.0446:[C7H6NO]+;121.0497:[C7H6NO]+H+;122.0602:[C7H6NO+H]+H+;123.0649:[C7H6NO+2H]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H5NO]+H+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H8NO3-H]+ UHFFFAOYSA CNFQARFTXUBHJY 522.0750294929652 43.0183_25.2;80.0496_40.7;81.0334_62.9;93.057_22.9;94.0668_62.9;95.0496_16.7;96.0445_48.1;97.0525_14.4;98.0598_15.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 23 44 208 208_CNP0133774 0.9333570616522909
0.869773882616992 InChI=1S/C8H9NO3/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,10H,9H2,1H3 1091.0;1303.0;1203.0;1324.0;1784.0;1572.0;1572.0;360.0;460.0;908.0;360.0;1224.0;1584.0;1224.0;1324.0;1529.0;920.0;1203.0;1303.0;1967.0;1224.0;1324.0 2 43.0183:O([C])[C];80.0496:[c]([c]c([c])[N])[c];81.0334:[c]([c])[c]c([c])[O];93.057:[c]1[c]c([c][c][c]1)[N];96.0445:c([c])([c]c([c])[O])[N];97.0061:[c]([c][c][N])C(=O)[O];97.0525:c([c])([c]c([c])[O])[N];98.0598:c([c])([c]c([c])[O])[N];109.029:[c]([c][c][c])C(=O)O[C];120.0446:c1([c]c([c][c][c]1)[N])[C]=O;121.0497:c1([c]c([c]c([c]1)[O])[N])[C];122.0602:c1([c]c([c]c([c]1)[O])[N])[C];123.0649:c([c]c([c])[N])([c])[C]O[C];126.055:[c]([c]c([c])[N])C(=O)O[C];127.0585:[c]([c]c([c])[N])C(=O)O[C];132.0441:c1([c]c([c][c][c]1)[N])[C]O[C];136.0755:c1([c]c([c][c][c]1)[N])[C]O[C];140.0697:c([c]c([c])[N])([c])C(=O)O[C];142.0498:[c]([c]c([c][c][N])[O])C(=O)[O];150.0548:c1([c]c([c][c][c]1)[N])C(=O)O[C];151.0589:c1([c]c([c][c][c]1)[N])C(=O)O[C];153.0542:c1([c]c([c]c([c]1)[O])[N])C(=O)[O] 167.058243148 CNP0330742 C8H9NO3 43.0183:[C2H3O]+;80.0496:[C5H5N]+H+;81.0334:[C5H4O]+H+;93.057:[C6H4N+2H]+H+;96.0445:[C5H6NO]+;97.0061:[C4H3NO2]+;97.0525:[C5H6NO]+H+;98.0598:[C5H6NO+H]+H+;109.029:[C6H4O2]+H+;120.0446:[C7H3NO+2H]+H+;121.0497:[C7H5NO+H]+H+;122.0602:[C7H5NO+2H]+H+;123.0649:[C7H8NO]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H8NO-2H]+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H5NO3+2H]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA DMNGQQIFOZYIRA 521.5268337079158 43.0183_25.2;80.0496_40.7;81.0334_62.9;93.057_22.9;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 22 44 208 208_CNP0330742 0.9259097362024604
0.8693034858823204 InChI=1S/C8H9NO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,9H2,1H3 1091.0;1303.0;1203.0;1324.0;1224.0;1572.0;1572.0;360.0;460.0;908.0;360.0;1224.0;1224.0;1324.0;1529.0;920.0;1203.0;1303.0;1967.0;1224.0;1324.0 2 43.0183:O([C])[C];80.0496:[c]([c]c([c])[N])[c];81.0334:[c]([c])[c]c([c])[O];93.057:[c]1[c]c([c][c][c]1)[N];96.0445:[c][c]c([c][c][O])[N];97.0525:[c][c]c([c][c][O])[N];98.0598:[c][c]c([c][c][O])[N];109.029:[c]([c][c])[c]C(=O)O[C];120.0446:[c]1[c]c([c][c]c1[C]=O)[N];121.0497:[c]1[c]c([c]c(c1[C])[O])[N];122.0602:[c]1[c]c([c]c(c1[C])[O])[N];123.0649:[c]([c]c([c])[N])[c][C]O[C];126.055:[c]([c][c][N])[c]C(=O)O[C];127.0585:[c]([c][c][N])[c]C(=O)O[C];132.0441:[c]1[c]c([c][c]c1[C]O[C])[N];136.0755:[c]1[c]c([c][c]c1[C]O[C])[N];140.0697:[c]([c]c([c])[N])[c]C(=O)O[C];142.0498:[c]([c]c([c]C(=O)O[C])[O])[N];150.0548:[c]1[c]c([c][c]c1C(=O)O[C])[N];151.0589:[c]1[c]c([c][c]c1C(=O)O[C])[N];153.0542:[c]1[c]c([c]c(c1C(=O)[O])[O])[N] 167.058243148 CNP0026548 C8H9NO3 43.0183:[C2H3O]+;80.0496:[C5H5N]+H+;81.0334:[C5H4O]+H+;93.057:[C6H4N+2H]+H+;96.0445:[C5H6NO]+;97.0525:[C5H6NO]+H+;98.0598:[C5H6NO+H]+H+;109.029:[C6H4O2]+H+;120.0446:[C7H3NO+2H]+H+;121.0497:[C7H5NO+H]+H+;122.0602:[C7H5NO+2H]+H+;123.0649:[C7H8NO]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H8NO-2H]+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA QQOXBFUTRLDXDP 521.2447781938072 43.0183_25.2;80.0496_40.7;81.0334_62.9;93.057_22.9;96.0445_48.1;97.0525_14.4;98.0598_15.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 21 44 208 208_CNP0026548 0.9308398230035899
0.8646487701033841 InChI=1S/C8H9NO3/c1-12-7-3-2-5(8(9)11)4-6(7)10/h2-4,10H,1H3,(H2,9,11) 1224.0;720.0;348.0;1324.0;1224.0;1784.0;1572.0;360.0;460.0;360.0;1572.0;1224.0;1324.0;1324.0;808.0;708.0;920.0;1584.0;1684.0;1784.0;1224.0;1324.0 2 43.0183:[c]([c])[O];44.0134:[N]=[C][O];80.0496:[c][c]c([c])[C]=[N];81.0334:[c]([c][c])[c]O[C];95.0496:[c]([c][c][c])[c]O[C];96.0445:[c][c]c([c])C(=[N])[O];97.0061:[c]([c][c][O])C(=[N])[O];97.0525:[c][c]c([c])C(=[N])[O];107.0507:[c]1[c][c][c][c]c1O[C];109.029:[c]1[c][c][c]c(c1[O])[O];120.0446:[c]1[c]c([c][c][c]1)C(=[N])[O];121.0497:[c]([c]c([c])[C]=[N])[c]O[C];122.0602:[c]([c]c([c])[C]=[N])[c]O[C];123.0649:[c]([c]c([c])[C]=[N])[c]O[C];126.055:[c]([c][c]C(=[N])[O])[c]O[C];127.0585:[c]([c][c]C(=[N])[O])[c]O[C];132.0441:[c]1[c]c([c][c]c1O[C])[C]=[N];140.0697:[c]([c]c([c])C(=[N])[O])[c]O[C];142.0498:[c]([c]c([c]O[C])[O])C(=[N])[O];150.0548:[c]1[c]c([c][c]c1O[C])C(=[N])[O];151.0589:[c]1[c]c([c][c]c1O[C])C(=[N])[O];153.0542:[c]1[c]c([c]c(c1[O])[O])C(=[N])[O] 167.058243148 CNP0428552 C8H9NO3 43.0183:[C2H2O]+H+;44.0134:[CH2NO]+;80.0496:[C5H3N+2H]+H+;81.0334:[C5H5O]+;95.0496:[C6H6O]+H+;96.0445:[C5H5NO]+H+;97.0061:[C4H4NO2-H]+;97.0525:[C5H5NO+H]+H+;107.0507:[C7H5O+H]+H+;109.029:[C6H4O2]+H+;120.0446:[C7H3NO+2H]+H+;121.0497:[C7H6NO]+H+;122.0602:[C7H6NO+H]+H+;123.0649:[C7H6NO+2H]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H5NO]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA DXKBWXYICSWPJQ 518.453754882444 43.0183_25.2;44.0134_13.3;80.0496_40.7;81.0334_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;107.0507_22.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 22 44 208 208_CNP0428552 0.923399561280865
0.8641273465050229 InChI=1S/C8H9NO3/c1-12-7-4-5(8(9)11)2-3-6(7)10/h2-4,10H,1H3,(H2,9,11) 1224.0;720.0;348.0;1324.0;1224.0;1784.0;1572.0;360.0;460.0;360.0;1572.0;1224.0;1584.0;1324.0;808.0;708.0;920.0;1584.0;1684.0;1784.0;1224.0;1324.0 2 43.0183:[c]([c])[O];44.0134:[N]=[C][O];80.0496:[c][c]c([c])[C]=[N];81.0334:[c]([c])[c][c]O[C];95.0496:[c][c][c][c][c]O[C];96.0445:[c][c]c([c])C(=[N])[O];97.0061:[c]([c][c][O])C(=[N])[O];97.0525:[c][c]c([c])C(=[N])[O];107.0507:[c]1[c][c][c]c([c]1)O[C];109.029:[c]1[c][c][c]c(c1[O])[O];120.0446:[c]1[c]c([c][c][c]1)C(=[N])[O];121.0497:[c][c]c([c][c]O[C])[C]=[N];122.0602:[c][c]c([c][c]O[C])[C]=[N];123.0649:[c][c]c([c][c]O[C])[C]=[N];126.055:c([c])([c][c]O[C])C(=[N])[O];127.0585:c([c])([c][c]O[C])C(=[N])[O];132.0441:[c]1[c]c([c]c([c]1)O[C])[C]=[N];140.0697:[c][c]c([c][c]O[C])C(=[N])[O];142.0498:[c]([c]c([c][O])O[C])C(=[N])[O];150.0548:[c]1[c]c([c]c([c]1)O[C])C(=[N])[O];151.0589:[c]1[c]c([c]c([c]1)O[C])C(=[N])[O];153.0542:[c]1[c]c([c]c(c1[O])[O])C(=[N])[O] 167.058243148 CNP0200127 C8H9NO3 43.0183:[C2H2O]+H+;44.0134:[CH2NO]+;80.0496:[C5H3N+2H]+H+;81.0334:[C5H5O]+;95.0496:[C6H6O]+H+;96.0445:[C5H5NO]+H+;97.0061:[C4H3NO2]+;97.0525:[C5H5NO+H]+H+;107.0507:[C7H5O+H]+H+;109.029:[C6H4O2]+H+;120.0446:[C7H3NO+2H]+H+;121.0497:[C7H6NO]+H+;122.0602:[C7H6NO+H]+H+;123.0649:[C7H6NO+2H]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H5NO]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA TZZAKSLHHIJRLL 518.1411030499289 43.0183_25.2;44.0134_13.3;80.0496_40.7;81.0334_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;107.0507_22.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 22 44 208 208_CNP0200127 0.9219261339704433
0.861222956614764 InChI=1S/C8H9NO3/c9-8(11)12-5-6-1-3-7(10)4-2-6/h1-4,10H,5H2,(H2,9,11) 1224.0;720.0;360.0;1324.0;808.0;1224.0;1584.0;1224.0;360.0;460.0;613.0;448.0;1684.0;1784.0;360.0;1684.0;1584.0;1584.0;1684.0;1784.0;1224.0;1324.0 2 43.0183:[c]([c])[O];44.0134:[N]=[C][O];77.0394:[c]1[c][c][c][c][c]1;79.0537:[c][c]c([c][c])[C];81.0334:[c]([c])c([c][c])[O];95.0496:[c]1[c][c][c][c]c1[O];96.0445:c([c])([c])[C]O[C]=[N];97.0525:c([c])([c])[C]O[C]=[N];107.0507:[c]1[c]c([c][c]c1[O])[C];109.029:[c]([c][c][C][O])c([c])[O];120.0446:[c][c]c([c][c])[C]O[C]=[N];121.0497:[c][c]c([c][c])[C]O[C]=[N];122.0602:[c][c]c([c][c])[C]O[C]=[N];123.0649:[c][c]c([c][c])[C]O[C]=[N];126.055:[c][c]c([c])[C]OC(=[N])[O];127.0585:[c][c]c([c])[C]OC(=[N])[O];132.0441:[c]1[c]c([c][c][c]1)[C]O[C]=[N];140.0697:[c][c]c([c][c])[C]OC(=[N])[O];142.0498:[c]([c][c][C]OC(=[N])[O])[c][O];150.0548:[c]1[c]c([c][c][c]1)[C]OC(=[N])[O];151.0589:[c]1[c]c([c][c][c]1)[C]OC(=[N])[O];153.0542:[c]1[c]c([c][c]c1[O])[C]O[C][O] 167.058243148 CNP0435961 C8H9NO3 43.0183:[C2H2O]+H+;44.0134:[CH2NO]+;77.0394:[C6H3+H]+H+;79.0537:[C6H6]+H+;81.0334:[C5H5O]+;95.0496:[C6H5O+H]+H+;96.0445:[C5H4NO+H]+H+;97.0525:[C5H4NO+2H]+H+;107.0507:[C7H7O]+;109.029:[C6H6O2-H]+;120.0446:[C7H6NO]+;121.0497:[C7H6NO]+H+;122.0602:[C7H6NO+H]+H+;123.0649:[C7H6NO+2H]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H5NO]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C8H8O3]+H+ UHFFFAOYSA XWLJENIOVCPWCA 516.3995960978433 43.0183_25.2;44.0134_13.3;77.0394_28.9;79.0537_19.2;81.0334_62.9;95.0496_16.7;96.0445_48.1;97.0525_14.4;107.0507_22.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 22 44 208 208_CNP0435961 0.9213695374709111
0.8529877868683773 InChI=1S/C8H9NO3/c1-6(10)8(11)3-2-7-4-12-5-9-7/h2-6,10H,1H3 1060.0;1303.0;1356.0;1203.0;1455.0;1903.0;1934.0;708.0;360.0;460.0;348.0;1685.0;448.0;1716.0;1574.0;1715.0;1715.0;1815.0;1915.0;1225.0;1325.0 2 43.0183:[C]([C])=O;44.0134:[n][c]o;80.0496:[C]=[C]c([c])n[c];81.0334:[C](=[C])C([C][C])=O;95.0496:[C](=[C][c])C([C][C])=O;96.0445:[C]=[C]c1[c]o[c]n1;107.0507:[C](=[C][c][c])C([C][C])=O;109.029:[C](=[C][c][c]o[c])[C]=O;120.0446:[C](=[C][c]n[c])C([C][C])=O;121.0497:[C](=[C][c]n[c])C([C][C])=O;122.0602:[C](=[C][c]n[c])C([C][C])=O;123.0649:[C](=[C][c]n[c])C([C][C])=O;126.055:[C](=[C][c][n])C([C]([C])[O])=O;127.0585:[C](=[C][c][n])C([C]([C])[O])=O;132.0441:[C](=[C]c1[c]o[c]n1)[C][C][C];136.0755:[C](=[C]c1[c]o[c]n1)[C][C][C];140.0697:[C](=[C][c]n[c])C([C]([C])[O])=O;142.0498:[C](=[C][c]n[c]o)C([C][O])=O;150.0548:[C](=[C]c1[c]o[c]n1)C([C][C])=O;151.0589:[C](=[C]c1[c]o[c]n1)C([C][C])=O;153.0542:[C](=[C]c1[c]o[c]n1)C([C][O])=O 167.058243148 CNP0324014 C8H9NO3 43.0183:[C2HO+H]+H+;44.0134:[CHNO]+H+;80.0496:[C5H4N+H]+H+;81.0334:[C5H5O]+;95.0496:[C6H5O+H]+H+;96.0445:[C5H4NO+H]+H+;107.0507:[C7H6O]+H+;109.029:[C6H4O2]+H+;120.0446:[C7H6NO]+;121.0497:[C7H6NO]+H+;122.0602:[C7H6NO+H]+H+;123.0649:[C7H6NO+2H]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H8NO-2H]+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H5NO3+2H]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA AIHMOYLVRIJCNB 511.46168971928216 43.0183_25.2;44.0134_13.3;80.0496_40.7;81.0334_62.9;95.0496_16.7;96.0445_48.1;107.0507_22.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 21 44 208 208_CNP0324014 0.8950300352206334
0.8483726179301567 InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(9)11)7(10)4-5/h2-4,10H,1H3,(H2,9,11) 1224.0;720.0;348.0;1324.0;1224.0;1324.0;360.0;460.0;360.0;1572.0;1784.0;1324.0;808.0;708.0;920.0;1584.0;1684.0;1784.0;1224.0;1324.0 2 43.0183:O([C])[c];44.0134:[N]=[C][O];81.0334:[c][c]c([c])O[C];95.0496:[c]([c]c([c])O[C])[c];96.0445:c([c])([c][c])C(=[N])[O];97.0061:c([c])([c][O])C(=[N])[O];107.0507:[c]1[c]c([c][c][c]1)O[C];109.029:[c]1[c]c([c]c([c]1)[O])[O];120.0446:[c]1[c][c][c][c]c1C(=[N])[O];121.0497:[c]([c]c([c])O[C])[c][C]=[N];122.0602:[c]([c]c([c])O[C])[c][C]=[N];123.0649:[c]([c]c([c])O[C])[c][C]=[N];126.055:[c]([c][c]O[C])[c]C(=[N])[O];127.0585:[c]([c][c]O[C])[c]C(=[N])[O];132.0441:[c]1[c]c([c][c]c1[C]=[N])O[C];140.0697:[c]([c]c([c])O[C])[c]C(=[N])[O];142.0498:[c]([c]c([c]C(=[N])[O])[O])O[C];150.0548:[c]1[c]c([c][c]c1C(=[N])[O])O[C];151.0589:[c]1[c]c([c][c]c1C(=[N])[O])O[C];153.0542:[c]1[c]c([c]c(c1C(=[N])[O])[O])[O] 167.058243148 CNP0206095 C8H9NO3 43.0183:[C2H3O]+;44.0134:[CH2NO]+;81.0334:[C5H6O-H]+;95.0496:[C6H6O]+H+;96.0445:[C5H3NO+2H]+H+;97.0061:[C4H4NO2-H]+;107.0507:[C7H5O+H]+H+;109.029:[C6H4O2]+H+;120.0446:[C7H3NO+2H]+H+;121.0497:[C7H6NO]+H+;122.0602:[C7H6NO+H]+H+;123.0649:[C7H6NO+2H]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H5NO]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA BCYRZPCPWKCINY 508.6943791671014 43.0183_25.2;44.0134_13.3;81.0334_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;107.0507_22.9;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 20 44 208 208_CNP0206095 0.9239548078417594
0.8358362869114299 InChI=1S/C8H9NO3/c1-5(10)9-7-4-6(11)2-3-8(7)12/h2-4,11-12H,1H3,(H,9,10) 713.0;720.0;653.0;1324.0;1224.0;1529.0;360.0;460.0;348.0;1684.0;1572.0;1784.0;305.0;1584.0;1584.0;1684.0;1784.0;1224.0;1324.0 2 43.0183:[C]([C])[O];44.0134:[N]=[C][O];81.0334:[c]([c])c([c][c])[O];96.0445:[C]([C])=N[c]c([c])[O];97.0061:[c]([c][c]N=[C][O])[O];97.0525:[C]([C])=N[c]c([c])[O];109.029:[c]1[c]c([c][c]c1[O])[O];120.0446:[c]([c])c(c([c])N=[C][C])[O];121.0497:[c]([c])c(c([c])N=[C][C])[O];122.0602:[c]([c])c(c([c])N=[C][C])[O];123.0649:[c]([c])c(c([c])N=[C][C])[O];126.055:C([C])(=Nc([c])c([c])[O])[O];127.0585:C([C])(=Nc([c])c([c])[O])[O];132.0441:[c]1[c][c][c]c(c1[O])N=[C][C];140.0697:[c]([c])c(c([c])N=C([C])[O])[O];142.0498:C([C])(=Nc([c][c][O])[c][O])[O];150.0548:[c]1[c]c([c]c(c1[O])N=[C][C])[O];151.0589:[c]1[c]c([c]c(c1[O])N=[C][C])[O];153.0542:[c]1[c]c([c]c(c1[O])N=[C][O])[O] 167.058243148 CNP0134433 C8H9NO3 43.0183:[C2H4O-H]+;44.0134:[CHNO]+H+;81.0334:[C5H4O]+H+;96.0445:[C5H4NO+H]+H+;97.0061:[C4H3NO2]+;97.0525:[C5H4NO+2H]+H+;109.029:[C6H5O2]+;120.0446:[C7H6NO]+;121.0497:[C7H6NO]+H+;122.0602:[C7H6NO+H]+H+;123.0649:[C7H6NO+2H]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H5NO]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA IKDULNHJECGNTK 501.1774449923947 43.0183_25.2;44.0134_13.3;81.0334_62.9;96.0445_48.1;97.0061_12.6;97.0525_14.4;109.029_13.0;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;132.0441_13.0;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 19 44 208 208_CNP0134433 0.9080233787973471
0.8271471099612986 InChI=1S/C8H9NO3/c1-9-5-6(8(11)12-2)3-4-7(9)10/h3-5H,1-2H3 1017.0;1058.0;1001.0;1058.0;1091.0;1191.0;1396.0;853.0;1058.0;960.0;1060.0;753.0;753.0;1103.0;1203.0;1303.0;1396.0;917.0;917.0;1486.0;653.0;696.0;843.0;743.0;305.0 2 43.0183:c([c])=O;44.0134:[n]c=O;80.0496:[c][c][c][c]n[C];81.0334:[c]([c][c][c])c=O;93.057:[c]1[c][c][c]n([C])[c]1;94.0668:[c]1[c][c][c]n([C])[c]1;95.0496:[c][c]c([c])[C]O[C];96.0445:[c]1[c][c][c]nc1=O;97.0061:[c]([c][n])C(=O)O[C];97.0525:[c]([c])c(n([C])[c])=O;98.0598:[c]([c])c(n([C])[c])=O;109.029:[c][c]c([c])C(=O)O[C];115.0538:[c]([c]n[C])C(=O)O[C];120.0446:[c]1[c]c([c]n([C])[c]1)[C]=O;121.0497:[c]1[c]c([c]n([C])[c]1)[C]=O;122.0602:[c]1[c]c([c]n([C])[c]1)[C]=O;123.0649:[c][c]c([c]n[C])[C]O[C];126.055:c([c])([c]n[C])C(=O)O[C];127.0585:c([c])([c]n[C])C(=O)O[C];136.0755:[c]1[c]c([c]n([C])[c]1)[C]O[C];140.0697:[c][c]c([c]n[C])C(=O)O[C];142.0498:[c]([c]n([C])c=O)C(=O)O[C];150.0548:[c]1[c]c([c]n([C])[c]1)C(=O)O[C];151.0589:[c]1[c]c([c]n([C])[c]1)C(=O)O[C];153.0542:[c]1[c]c([c]nc1=O)C(=O)O[C] 167.058243148 CNP0334743 C8H9NO3 43.0183:[C2HO+H]+H+;44.0134:[CNO+H]+H+;80.0496:[C5H6N]+;81.0334:[C5H3O+H]+H+;93.057:[C6H6N]+H+;94.0668:[C6H6N+H]+H+;95.0496:[C6H6O]+H+;96.0445:[C5H3NO+2H]+H+;97.0061:[C4H4NO2-H]+;97.0525:[C5H6NO]+H+;98.0598:[C5H6NO+H]+H+;109.029:[C6H6O2-H]+;115.0538:[C5H7NO2+H]+H+;120.0446:[C7H5NO]+H+;121.0497:[C7H5NO+H]+H+;122.0602:[C7H5NO+2H]+H+;123.0649:[C7H9NO]+;126.055:[C6H8NO2]+;127.0585:[C6H8NO2]+H+;136.0755:[C8H9NO]+H+;140.0697:[C7H9NO2]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H9NO2-H]+;151.0589:[C8H9NO2]+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA FXXHEBJCBBMISD 495.9673104586986 43.0183_25.2;44.0134_13.3;80.0496_40.7;81.0334_62.9;93.057_22.9;94.0668_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;109.029_13.0;115.0538_28.9;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 25 44 208 208_CNP0334743 0.901648308156467
0.7870320749289699 InChI=1S/C8H9NO3/c1-2-12-8(11)7-4-3-6(5-10)9-7/h3-5,9H,2H2,1H3 1325.0;1486.0;448.0;1224.0;1191.0;1674.0;843.0;743.0;348.0;1968.0;448.0;1584.0;1968.0;1968.0;1686.0;1325.0;1291.0;1191.0;1091.0;1091.0;896.0;1225.0 2 43.0183:[c][C]=O;80.0496:[c]1[c]c([C])n[c]1;81.0334:[c]([c][c][C]=O)[c];95.0496:[C]([C])O[C][c][c][c];96.0445:[c]1[c]c([C]=O)n[c]1;97.0061:[c]([C]=O)n[c][C]=O;97.0525:[C]([C])O[C]c([c])[n];98.0598:[C]([C])O[C]c([c])[n];109.029:[c]([c][c][C]=O)[c][C]=O;115.0538:[C]([C])OC(c([c])[n])=O;120.0446:[C]([C])O[C]c1[c][c][c]n1;121.0497:[C]([C])O[C]c1[c][c][c]n1;122.0602:[C]([C])O[C]c1[c][c][c]n1;123.0649:[C]([C])O[C]c1[c][c][c]n1;126.055:[c]1[c][c]nc1C(=O)O[C];127.0585:[C]([C])OC(c([c][c])[n])=O;136.0755:[C]([C])O[C]c1[c][c]c([C])n1;140.0697:[C]([C])OC(c1[c][c][c]n1)=O;142.0498:[C]([C])OC([c]n[c][C]=O)=O;150.0548:[C]([C])OC(c1[c][c]c([C])n1)=O;151.0589:[C]([C])OC(c1[c][c]c([C])n1)=O;153.0542:[c]1[c]c([C]=O)nc1C(=O)O[C] 167.058243148 CNP0157838 C8H9NO3 43.0183:[C2HO+H]+H+;80.0496:[C5H4N+H]+H+;81.0334:[C5H3O+H]+H+;95.0496:[C6H7O]+;96.0445:[C5H4NO+H]+H+;97.0061:[C4H2NO2]+H+;97.0525:[C5H7NO]+;98.0598:[C5H7NO]+H+;109.029:[C6H3O2+H]+H+;115.0538:[C5H7NO2+H]+H+;120.0446:[C7H8NO-2H]+;121.0497:[C7H8NO-H]+;122.0602:[C7H8NO]+;123.0649:[C7H8NO]+H+;126.055:[C6H5NO2+2H]+H+;127.0585:[C6H8NO2]+H+;136.0755:[C8H9NO]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H9NO2-H]+;151.0589:[C8H9NO2]+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA HTPFMOGFQKDFHX 471.9138551611621 43.0183_25.2;80.0496_40.7;81.0334_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;109.029_13.0;115.0538_28.9;120.0446_14.1;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 22 44 208 208_CNP0157838 0.8787574211524444
0.786808807480732 InChI=1S/C8H9NO3/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3H,9H2,1-2H3 972.0;1463.0;696.0;1072.0;1703.0;1320.0;820.0;720.0;348.0;960.0;1056.0;960.0;1060.0;1013.0;1265.0;1551.0;1639.0;808.0;708.0;960.0;960.0 2 43.0183:[C]([C])[O];80.0496:C([C])(=[C][C][C])[N];81.0334:[C]([C])=[C]C([C])=O;96.0445:C([C])(=[C]C([C])=O)[N];97.0061:C(=[C][N])([C]=O)[C]=O;97.0525:C([C])(=[C]C([C])=O)[N];98.0598:C([C])(=[C]C([C])=O)[N];107.0507:[C]([C])=[C]C([C]=[C][C])=O;109.029:[C]([C])OC([C]=[C][C])=O;109.0776:[C]([C])=[C][C][C]=C([C])[N];121.0497:C([C])(=[C])O[C][C]=C([C])[N];122.0602:[C]([C])=[C]C([C]=C([C])[N])=O;123.0649:[C]([C])=[C]C([C]=C([C])[N])=O;126.055:[C]([C])OC([C]=C([C])[N])=O;127.0585:[C]([C])OC([C]=C([C])[N])=O;136.0755:[C]([C])=[C][C]C(=C([C])[N])[C]=O;140.0697:C([C])(=[C])OC([C]=C([C])[N])=O;142.0498:C([C])(=C(C([C])=O)C(=O)[O])[N];150.0548:[C]([C])=[C]C(C(=C([C])[N])[C]=O)=O;151.0589:[C]([C])=[C]C(C(=C([C])[N])[C]=O)=O;153.0542:[C]1=[C]C(C(=C([C])[N])C(=O)O1)=O 167.058243148 CNP0353528 C8H9NO3 43.0183:[C2H3O]+;80.0496:[C5H6N]+;81.0334:[C5H4O]+H+;96.0445:[C5H6NO]+;97.0061:[C4H2NO2]+H+;97.0525:[C5H6NO]+H+;98.0598:[C5H6NO+H]+H+;107.0507:[C7H6O]+H+;109.029:[C6H5O2]+;109.0776:[C7H9N+H]+H+;121.0497:[C7H9NO-2H]+;122.0602:[C7H9NO-H]+;123.0649:[C7H9NO]+;126.055:[C6H8NO2]+;127.0585:[C6H8NO2]+H+;136.0755:[C8H9NO]+H+;140.0697:[C7H9NO2]+H+;142.0498:[C6H6NO3+H]+H+;150.0548:[C8H9NO2-H]+;151.0589:[C8H9NO2]+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA ONMOQSQBAAMLAG 471.7799813260463 43.0183_25.2;80.0496_40.7;81.0334_62.9;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;107.0507_22.9;109.029_13.0;109.0776_13.0;121.0497_14.8;122.0602_366.3;123.0649_16.7;126.055_592.0;127.0585_51.8;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 21 44 208 208_CNP0353528 0.8593631306174759
0.7755806043836545 InChI=1S/C8H9NO3/c1-4(10)8(11)3-5(9-2)6-7(8)12-6/h3-4,6-7,10-11H,1H3 696.0;720.0;1180.0;1450.0;1338.0;1616.0;360.0;460.0;348.0;1156.0;1520.0;1686.0;696.0;796.0 2 43.0183:[C]1[C]O1;80.0496:C(=[C])([C][C])[N+]#[C-];105.0457:[C]([C])([C]([C][O])[O])[O];109.029:[C]([C])C([C])([C]1[C]O1)[O];115.0538:[C]([C])([C]([C]=[C][N+])[O])[O];126.055:[C]([C])([C]([C]=[C][N+]#[C-])[O])[O];127.0585:[C]([C])([C]([C]=[C][N+]#[C-])[O])[O];132.0441:[C]([C])[C]1[C]=C([C]2[C]1O2)[N+]#[C-];136.0755:[C]([C])C1([C]=C([C][C]1)[N+]#[C-])[O];140.0697:[C]([C])C1([C]=C([C]2[C]1O2)[N+])[O];142.0498:C1(=[C]C([C][O])([C]2[C]1O2)[O])[N+];150.0548:[C]([C])C1([C]=C([C]2[C]1O2)[N+]#[C-])[O];151.0589:[C]([C])C1([C]=C([C]2[C]1O2)[N+]#[C-])[O];153.0542:C1(=[C]C([C][O])([C]2[C]1O2)[O])[N+]#[C-] 167.058243148 CNP0337138 C8H9NO3 43.0183:[C2H2O]+H+;80.0496:[C5H3N+2H]+H+;105.0457:[C4H7O3+H]+H+;109.029:[C6H7O2-2H]+;115.0538:[C5H7NO2+H]+H+;126.055:[C6H7NO2]+H+;127.0585:[C6H7NO2+H]+H+;132.0441:[C8H5NO]+H+;136.0755:[C8H8NO+H]+H+;140.0697:[C7H7NO2+2H]+H+;142.0498:[C6H6NO3+H]+H+;150.0548:[C8H7NO2]+H+;151.0589:[C8H7NO2+H]+H+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA ORZXXRGEVDJEIX 465.0474163152079 43.0183_25.2;80.0496_40.7;105.0457_14.1;109.029_13.0;115.0538_28.9;126.055_592.0;127.0585_51.8;132.0441_13.0;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 14 44 208 208_CNP0337138 0.854004141089879
0.7566681970903572 InChI=1S/C8H9NO3/c1-6-7(9(10)11)4-3-5-8(6)12-2/h3-5H,1-2H3 1224.0;1214.0;1931.0;1931.0;1584.0;1224.0;1529.0;1324.0;707.0;607.0;348.0;1324.0;1831.0;1224.0;1931.0;2031.0;653.0;2031.0;967.0;1067.0;1167.0;1324.0;1931.0 2 43.0183:O([C])[c];44.0134:N([c])=O;77.0394:[c][c][c][c][c][C];79.0537:[c]([c][c])[c][c][C];81.0334:[c][c][c][c]O[C];95.0496:[c]([c])c([c][C])O[C];96.0445:[c]([c])c([c][C])N=O;97.0061:[c]([c][c])[c]N(=O)=O;97.0525:[c]([c])c([c][C])N=O;98.0598:[c]([c])c([c][C])N=O;107.0507:[c]1[c][c]c([c][c]1)O[C];115.0538:c([C])([c]N=O)[c]O[C];120.0446:[c]1[c][c][c]c([C])c1N=O;121.0497:[c]1[c][c][c]c([C])c1N=O;122.0602:[c]1[c][c][c]c([C])c1N=O;126.055:[c]([c][c])c([c][C])N(=O)=O;127.0585:c([C])(c([c])N=O)[c]O[C];136.0755:[c]1[c][c]c(c([C])c1[N])O[C];140.0697:c([C])(c([c])N=O)c([c])O[C];142.0498:c([C])(c([c])N(=O)=O)[c]O[C];150.0548:[c]1[c][c]c(c([C])c1N=O)O[C];151.0589:[c]1[c][c]c(c([C])c1N=O)O[C];153.0542:[c]1[c][c]c([c]c1N(=O)=O)O[C] 167.058243148 CNP0245932 C8H9NO3 43.0183:[C2H3O]+;44.0134:[CNO+H]+H+;77.0394:[C6H5]+;79.0537:[C6H6]+H+;81.0334:[C5H6O-H]+;95.0496:[C6H8O-H]+;96.0445:[C5H5NO]+H+;97.0061:[C4H3NO2]+;97.0525:[C5H5NO+H]+H+;98.0598:[C5H5NO+2H]+H+;107.0507:[C7H6O]+H+;115.0538:[C5H6NO2+2H]+H+;120.0446:[C7H5NO]+H+;121.0497:[C7H5NO+H]+H+;122.0602:[C7H5NO+2H]+H+;126.055:[C6H6NO2+H]+H+;127.0585:[C6H7NO2+H]+H+;136.0755:[C8H9NO]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H9NO2-H]+;151.0589:[C8H9NO2]+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA HQCZLEAGIOIIMC 453.70731046632807 43.0183_25.2;44.0134_13.3;77.0394_28.9;79.0537_19.2;81.0334_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;107.0507_22.9;115.0538_28.9;120.0446_14.1;121.0497_14.8;122.0602_366.3;126.055_592.0;127.0585_51.8;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 23 44 208 208_CNP0245932 0.8716615215418574
0.7446382760361279 InChI=1S/C8H9NO3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3 1224.0;1214.0;1931.0;1931.0;1584.0;1224.0;1529.0;1324.0;707.0;607.0;348.0;1324.0;1831.0;1324.0;1931.0;2031.0;653.0;967.0;1067.0;1167.0;1324.0;1931.0 2 43.0183:O([C])[c];44.0134:N([c])=O;77.0394:[c][c][c][c][c][C];79.0537:[c]([c])[c]c([C])[c];81.0334:[c][c]c([c])O[C];95.0496:[c]([C])[c]c([c])O[C];96.0445:c([C])([c])c([c])N=O;97.0061:[c]([C])c([c])N(=O)=O;97.0525:c([C])([c])c([c])N=O;98.0598:c([C])([c])c([c])N=O;107.0507:[c]1[c]c([c][c][c]1)O[C];120.0446:[c]1[c][c][c]c([C])c1N=O;121.0497:[c]1[c][c][c]c([C])c1N=O;122.0602:[c]1[c][c][c]c([C])c1N=O;126.055:[c]([c])c(c([C])[c])N(=O)=O;127.0585:c([C])([c][c]O[C])[c]N=O;136.0755:[c]1[c]c([c]c([C])c1[N])O[C];140.0697:c([C])([c][c]O[C])c([c])N=O;142.0498:c([C])([c][c]O[C])[c]N(=O)=O;150.0548:[c]1[c]c([c]c([C])c1N=O)O[C];151.0589:[c]1[c]c([c]c([C])c1N=O)O[C];153.0542:[c]1[c]c([c][c]c1N(=O)=O)O[C] 167.058243148 CNP0190391 C8H9NO3 43.0183:[C2H3O]+;44.0134:[CNO+H]+H+;77.0394:[C6H5]+;79.0537:[C6H6]+H+;81.0334:[C5H6O-H]+;95.0496:[C6H8O-H]+;96.0445:[C5H5NO]+H+;97.0061:[C4H4NO2-H]+;97.0525:[C5H5NO+H]+H+;98.0598:[C5H5NO+2H]+H+;107.0507:[C7H6O]+H+;120.0446:[C7H5NO]+H+;121.0497:[C7H5NO+H]+H+;122.0602:[C7H5NO+2H]+H+;126.055:[C6H6NO2+H]+H+;127.0585:[C6H7NO2+H]+H+;136.0755:[C8H9NO]+H+;140.0697:[C7H8NO2+H]+H+;142.0498:[C6H7NO3]+H+;150.0548:[C8H9NO2-H]+;151.0589:[C8H9NO2]+;153.0542:[C7H6NO3]+H+ UHFFFAOYSA RTZOGYCMIMOVHU 446.4940257695155 43.0183_25.2;44.0134_13.3;77.0394_28.9;79.0537_19.2;81.0334_62.9;95.0496_16.7;96.0445_48.1;97.0061_12.6;97.0525_14.4;98.0598_15.9;107.0507_22.9;120.0446_14.1;121.0497_14.8;122.0602_366.3;126.055_592.0;127.0585_51.8;136.0755_15.2;140.0697_44.4;142.0498_59.2;150.0548_999.0;151.0589_136.9;153.0542_15.5 22 44 208 208_CNP0190391 0.8666114211890198
1.0 InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3 1672.0;1324.0;1572.0;1324.0;896.0;696.0;796.0;348.0;348.0;448.0;1224.0;2167.0;1224.0;843.0;743.0;348.0;348.0 2 50.0155:[c]([c])[c][c];51.0228:[c]([c][c])[c];64.0371:[c]([c][c][c])[c];65.0389:[c][c][c][c][C];74.0157:[c]1[c][c][c][c][c]1;77.0382:[c]1[c][c][c][c][c]1;78.0455:[c]1[c][c][c][c][c]1;91.0543:[c]1[c][c]c([C])[c][c]1;92.0581:[c]1[c][c]c([C])[c][c]1;93.07:[c]1[c][c]c([C])[c][c]1;94.0421:[c]([c])c([C]=O)[c][C];94.0738:[c]([c])c([C])c([C])[c];95.0493:[c]([c])c([C]=O)[c][C];103.0542:[c]1[c][c]c([C])c([c]1)[C];104.0578:[c]1[c][c]c([C])c([c]1)[C];105.0447:[c]1[c][c][c]c([c]1)[C]=O;106.0476:[c]1[c][c][c]c([c]1)[C]=O 120.057514876 CNP0312869 C8H8O 50.0155:[C4H3-H]+;51.0228:[C4H4-H]+;64.0371:[C5H4]+;65.0389:[C5H6-H]+;74.0157:[C6H4-2H]+;77.0382:[C6H4]+H+;78.0455:[C6H4+H]+H+;91.0543:[C7H7]+;92.0581:[C7H7]+H+;93.07:[C7H7+H]+H+;94.0421:[C6H6O]+;94.0738:[C7H7+2H]+H+;95.0493:[C6H6O]+H+;103.0542:[C8H8-H]+;104.0578:[C8H8]+;105.0447:[C7H5O]+;106.0476:[C7H5O]+H+ UHFFFAOYSA BTFQKIATRPGRBS 744.8185131503749 50.0155_14.7;51.0228_120.9;64.0371_14.7;65.0389_38.9;74.0157_27.9;77.0382_168.3;78.0455_25.8;91.0543_578.4;92.0581_32.6;93.07_299.7;94.0421_37.3;94.0738_35.8;95.0493_326.0;103.0542_999.0;104.0578_99.9;105.0447_841.3;106.0476_94.6 17 23 100056 100056_CNP0312869 0.9195514374351587
0.9991391159347962 InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3 1672.0;1572.0;1572.0;1324.0;896.0;696.0;796.0;348.0;348.0;448.0;1224.0;2167.0;1224.0;843.0;743.0;348.0;348.0 2 50.0155:[c]([c])[c][c];51.0228:[c]([c])[c][c];64.0371:[c][c][c][c][c];65.0389:[c][c]c([C])[c];74.0157:[c]1[c][c][c][c][c]1;77.0382:[c]1[c][c][c][c][c]1;78.0455:[c]1[c][c][c][c][c]1;91.0543:[c]1[c]c([C])[c][c][c]1;92.0581:[c]1[c]c([C])[c][c][c]1;93.07:[c]1[c]c([C])[c][c][c]1;94.0421:[c]([c])c([c][c])[C]=O;94.0738:[c]([c][c][C])c([c])[C];95.0493:[c]([c][c][C])[c][C]=O;103.0542:[c]1[c]c([C])[c][c]c1[C];104.0578:[c]1[c]c([C])[c][c]c1[C];105.0447:[c]1[c][c][c][c]c1[C]=O;106.0476:[c]1[c][c][c][c]c1[C]=O 120.057514876 CNP0234694 C8H8O 50.0155:[C4H3-H]+;51.0228:[C4H3]+;64.0371:[C5H4]+;65.0389:[C5H6-H]+;74.0157:[C6H4-2H]+;77.0382:[C6H4]+H+;78.0455:[C6H4+H]+H+;91.0543:[C7H7]+;92.0581:[C7H7]+H+;93.07:[C7H7+H]+H+;94.0421:[C6H5O]+H+;94.0738:[C7H7+2H]+H+;95.0493:[C6H6O]+H+;103.0542:[C8H8-H]+;104.0578:[C8H8]+;105.0447:[C7H5O]+;106.0476:[C7H5O]+H+ UHFFFAOYSA FXLOVSHXALFLKQ 744.1773107609349 50.0155_14.7;51.0228_120.9;64.0371_14.7;65.0389_38.9;74.0157_27.9;77.0382_168.3;78.0455_25.8;91.0543_578.4;92.0581_32.6;93.07_299.7;94.0421_37.3;94.0738_35.8;95.0493_326.0;103.0542_999.0;104.0578_99.9;105.0447_841.3;106.0476_94.6 17 23 100056 100056_CNP0234694 0.9249573167931944
0.9991391159347962 InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3 1672.0;1572.0;1572.0;1324.0;896.0;696.0;796.0;348.0;348.0;448.0;1224.0;2167.0;1224.0;843.0;743.0;348.0;348.0 2 50.0155:[c]([c][c])[c];51.0228:[c]([c][c])[c];64.0371:[c]([c][c])[c][c];65.0389:[c]([c])c([C])[c];74.0157:[c]1[c][c][c][c][c]1;77.0382:[c]1[c][c][c][c][c]1;78.0455:[c]1[c][c][c][c][c]1;91.0543:[c]1[c][c][c][c]c1[C];92.0581:[c]1[c][c][c][c]c1[C];93.07:[c]1[c][c][c][c]c1[C];94.0421:c([C])([c])[c][c][C]=O;94.0738:c([C])([c])[c]c([c])[C];95.0493:c([C])([c])[c][c][C]=O;103.0542:[c]1[c][c]c([c]c1[C])[C];104.0578:[c]1[c][c]c([c]c1[C])[C];105.0447:[c]1[c][c]c([c][c]1)[C]=O;106.0476:[c]1[c][c]c([c][c]1)[C]=O 120.057514876 CNP0352234 C8H8O 50.0155:[C4H3-H]+;51.0228:[C4H3]+;64.0371:[C5H4]+;65.0389:[C5H6-H]+;74.0157:[C6H4-2H]+;77.0382:[C6H4]+H+;78.0455:[C6H4+H]+H+;91.0543:[C7H7]+;92.0581:[C7H7]+H+;93.07:[C7H7+H]+H+;94.0421:[C6H6O]+;94.0738:[C7H7+2H]+H+;95.0493:[C6H6O]+H+;103.0542:[C8H8-H]+;104.0578:[C8H8]+;105.0447:[C7H5O]+;106.0476:[C7H5O]+H+ UHFFFAOYSA OVWYEQOVUDKZNU 744.1773107609349 50.0155_14.7;51.0228_120.9;64.0371_14.7;65.0389_38.9;74.0157_27.9;77.0382_168.3;78.0455_25.8;91.0543_578.4;92.0581_32.6;93.07_299.7;94.0421_37.3;94.0738_35.8;95.0493_326.0;103.0542_999.0;104.0578_99.9;105.0447_841.3;106.0476_94.6 17 23 100056 100056_CNP0352234 0.9170960084413484
0.9662783945492752 InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2 1584.0;1324.0;1324.0;1224.0;808.0;808.0;908.0;1172.0;1224.0;1324.0;348.0;448.0;360.0;360.0;460.0;712.0;612.0 2 50.0155:[c]([c])[c][c];51.0228:[C](=[C])[c][c];64.0371:[C](=[C])c([c])[c];65.0389:[C](=[C])c([c])[c];74.0157:[c]1[c][c][c][c][c]1;77.0382:[c]1[c][c][c][c][c]1;78.0455:[c]1[c][c][c][c][c]1;91.0543:[c]1[c]c([C])[c][c][c]1;92.0581:[C](=[C])c([c][c])[c][c];93.07:[C](=[C])c([c][c])[c][c];94.0421:[c]1[c][c][c][c]c1[O];95.0493:[c]1[c][c][c][c]c1[O];102.0477:[C](=[C])c1[c][c][c][c][c]1;103.0542:[C](=[C])c1[c][c][c][c][c]1;104.0578:[C](=[C])c1[c][c][c][c][c]1;105.0447:[c]1[c]c([C])[c][c]c1[O];106.0476:[c]1[c]c([C])[c][c]c1[O] 120.057514876 CNP0075870 C8H8O 50.0155:[C4H2]+;51.0228:[C4H4-H]+;64.0371:[C5H5-H]+;65.0389:[C5H5]+;74.0157:[C6H3-H]+;77.0382:[C6H3+H]+H+;78.0455:[C6H3+2H]+H+;91.0543:[C7H4+2H]+H+;92.0581:[C7H7]+H+;93.07:[C7H7+H]+H+;94.0421:[C6H5O]+H+;95.0493:[C6H5O+H]+H+;102.0477:[C8H6]+;103.0542:[C8H6]+H+;104.0578:[C8H6+H]+H+;105.0447:[C7H6O-H]+;106.0476:[C7H6O]+ UHFFFAOYSA FUGYGGDSWSUORM 719.7020371175224 50.0155_14.7;51.0228_120.9;64.0371_14.7;65.0389_38.9;74.0157_27.9;77.0382_168.3;78.0455_25.8;91.0543_578.4;92.0581_32.6;93.07_299.7;94.0421_37.3;95.0493_326.0;102.0477_32.6;103.0542_999.0;104.0578_99.9;105.0447_841.3;106.0476_94.6 17 23 100056 100056_CNP0075870 1.0
0.9662783945492752 InChI=1S/C8H8O/c1-2-7-5-3-4-6-8(7)9/h2-6,9H,1H2 1584.0;1324.0;1324.0;1224.0;808.0;808.0;908.0;1172.0;1224.0;1324.0;348.0;448.0;360.0;360.0;460.0;712.0;612.0 2 50.0155:[c]([c])[c][c];51.0228:[C](=[C])[c][c];64.0371:[C](=[C])[c][c][c];65.0389:[C](=[C])[c][c][c];74.0157:[c]1[c][c][c][c][c]1;77.0382:[c]1[c][c][c][c][c]1;78.0455:[c]1[c][c][c][c][c]1;91.0543:[c]1[c][c]c([C])[c][c]1;92.0581:[C](=[C])[c][c][c][c][c];93.07:[C](=[C])[c][c][c][c][c];94.0421:[c]1[c][c][c]c([c]1)[O];95.0493:[c]1[c][c][c]c([c]1)[O];102.0477:[C](=[C])c1[c][c][c][c][c]1;103.0542:[C](=[C])c1[c][c][c][c][c]1;104.0578:[C](=[C])c1[c][c][c][c][c]1;105.0447:[c]1[c][c]c([C])c([c]1)[O];106.0476:[c]1[c][c]c([C])c([c]1)[O] 120.057514876 CNP0164207 C8H8O 50.0155:[C4H2]+;51.0228:[C4H4-H]+;64.0371:[C5H5-H]+;65.0389:[C5H5]+;74.0157:[C6H3-H]+;77.0382:[C6H3+H]+H+;78.0455:[C6H3+2H]+H+;91.0543:[C7H4+2H]+H+;92.0581:[C7H7]+H+;93.07:[C7H7+H]+H+;94.0421:[C6H5O]+H+;95.0493:[C6H5O+H]+H+;102.0477:[C8H6]+;103.0542:[C8H6]+H+;104.0578:[C8H6+H]+H+;105.0447:[C7H6O-H]+;106.0476:[C7H6O]+ UHFFFAOYSA JESXATFQYMPTNL 719.7020371175224 50.0155_14.7;51.0228_120.9;64.0371_14.7;65.0389_38.9;74.0157_27.9;77.0382_168.3;78.0455_25.8;91.0543_578.4;92.0581_32.6;93.07_299.7;94.0421_37.3;95.0493_326.0;102.0477_32.6;103.0542_999.0;104.0578_99.9;105.0447_841.3;106.0476_94.6 17 23 100056 100056_CNP0164207 0.966849773285891
0.9229396937693848 InChI=1S/C8H8O/c1-2-3-4-5-6-7-8-9/h2,9H,1,7-8H2 448.0;348.0;837.0;937.0;448.0;448.0;908.0;1172.0;348.0;448.0;360.0;360.0;460.0;712.0;612.0 2 50.0155:[C](=[C])C#[C];51.0228:[C](=[C])C#[C];64.0371:[C](=[C])C#C[C];65.0389:[C](=[C])C#C[C];74.0157:[C](=[C])C#CC#[C];77.0382:[C](=[C])C#CC#[C];78.0455:C(#[C])C#C[C][C];91.0543:C([C])#CC#C[C][C];94.0421:C(#[C])C#C[C][C][O];95.0493:C(#[C])C#C[C][C][O];102.0477:[C](=[C])C#CC#C[C][C];103.0542:[C](=[C])C#CC#C[C][C];104.0578:[C](=[C])C#CC#C[C][C];105.0447:C([C])#CC#C[C][C][O];106.0476:C([C])#CC#C[C][C][O] 120.057514876 CNP0222782 C8H8O 50.0155:[C4H3-H]+;51.0228:[C4H3]+;64.0371:[C5H3]+H+;65.0389:[C5H3+H]+H+;74.0157:[C6H3-H]+;77.0382:[C6H3+H]+H+;78.0455:[C6H3+2H]+H+;91.0543:[C7H4+2H]+H+;94.0421:[C6H5O]+H+;95.0493:[C6H5O+H]+H+;102.0477:[C8H6]+;103.0542:[C8H6]+H+;104.0578:[C8H6+H]+H+;105.0447:[C7H6O-H]+;106.0476:[C7H6O]+ UHFFFAOYSA AGWFAJXETXIOEE 687.4225704407755 50.0155_14.7;51.0228_120.9;64.0371_14.7;65.0389_38.9;74.0157_27.9;77.0382_168.3;78.0455_25.8;91.0543_578.4;94.0421_37.3;95.0493_326.0;102.0477_32.6;103.0542_999.0;104.0578_99.9;105.0447_841.3;106.0476_94.6 15 23 100056 100056_CNP0222782 0.8258237124381514
0.8816850368881092 InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 1672.0;1324.0;1324.0;1224.0;348.0;348.0;1191.0;1291.0;2067.0;1224.0;2167.0;1224.0;843.0;743.0;348.0;348.0 2 50.0155:[c]([c])[c][c];51.0228:[c][c][c][c];64.0371:[c]([c][c][c])[c];65.0389:[c]([c][c][c])[c];77.0382:[c]1[c][c][c][c][c]1;78.0455:[c]1[c][c][c][c][c]1;91.0543:[c]1[c][c][c]c([c]1)[C];92.0581:[c]1[c][c][c]c([c]1)[C];93.07:[c]([c])c([c][c])[C][C];94.0421:[c]([c])c([c])C([C])=O;94.0738:[c]([c])c([c][c])[C][C];95.0493:[c]([c])c([c])C([C])=O;103.0542:[c]1[c][c][c]c([c]1)[C][C];104.0578:[c]1[c][c][c]c([c]1)[C][C];105.0447:[c]1[c][c][c]c([c]1)[C]=O;106.0476:[c]1[c][c][c]c([c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
0.8690241480199716 InChI=1S/C8H8O/c9-8-5-6-3-1-2-4-7(6)8/h1-4,8-9H,5H2 1584.0;1324.0;1572.0;1572.0;1784.0;696.0;796.0;696.0;796.0;1224.0;1224.0;360.0;360.0;460.0;796.0;696.0 2 50.0155:[c]1[C][C][c]1;51.0228:[c]([c][c])[c];64.0371:[c]([c][c])[c][c];65.0389:[c]([c][c])[c][c];74.0157:[c]([c])c1[c][C][C]1;77.0382:[c]1[c][c][c][c][c]1;78.0455:[c]1[c][c][c][c][c]1;91.0543:[c]1[c][c]c([C])[c][c]1;92.0581:[c]1[c][c]c([C])[c][c]1;94.0421:[c]([c])c1[c][C][C]1[O];95.0493:[c]([c])c1[c][C][C]1[O];102.0477:[c]1[c][c]c2[C][C]c2[c]1;103.0542:[c]1[c][c]c2[C][C]c2[c]1;104.0578:[c]1[c][c]c2[C][C]c2[c]1;105.0447:[c]1[c][c][c]c([c]1)[C][O];106.0476:[c]1[c][c][c]c([c]1)[C][O] 120.057514876 CNP0043883 C8H8O 50.0155:[C4H2]+;51.0228:[C4H4-H]+;64.0371:[C5H4]+;65.0389:[C5H4]+H+;74.0157:[C6H4-2H]+;77.0382:[C6H4]+H+;78.0455:[C6H4+H]+H+;91.0543:[C7H6]+H+;92.0581:[C7H6+H]+H+;94.0421:[C6H6O]+;95.0493:[C6H6O]+H+;102.0477:[C8H6]+;103.0542:[C8H6]+H+;104.0578:[C8H6+H]+H+;105.0447:[C7H6O-H]+;106.0476:[C7H6O]+ UHFFFAOYSA SKLKSDFOCXHYOO 647.2652738200065 50.0155_14.7;51.0228_120.9;64.0371_14.7;65.0389_38.9;74.0157_27.9;77.0382_168.3;78.0455_25.8;91.0543_578.4;92.0581_32.6;94.0421_37.3;95.0493_326.0;102.0477_32.6;103.0542_999.0;104.0578_99.9;105.0447_841.3;106.0476_94.6 16 23 100056 100056_CNP0043883 0.8632894242542504
0.8120729951130317 InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2 1672.0;1324.0;1324.0;1224.0;348.0;348.0;708.0;808.0;2044.0;1224.0;2144.0;1224.0;820.0;720.0;808.0;708.0 2 50.0155:[c]([c])[c][c];51.0228:[c][c][c][c];64.0371:[c]([c][c][c])[c];65.0389:[c]([c][c][c])[c];77.0382:[c]1[c][c][c][c][c]1;78.0455:[c]1[c][c][c][c][c]1;91.0543:[c]1[c][c][c]c([c]1)[C];92.0581:[c]1[c][c][c]c([c]1)[C];93.07:[c]([c])c([c][c])[C][C];94.0421:[c]([c])c([c])[C]1[C]O1;94.0738:[c]([c])c([c][c])[C][C];95.0493:[c]([c])c([c])[C]1[C]O1;103.0542:[c]1[c][c][c]c([c]1)[C][C];104.0578:[c]1[c][c][c]c([c]1)[C][C];105.0447:[c]1[c][c][c]c([c]1)[C][O];106.0476:[c]1[c][c][c]c([c]1)[C][O] 120.057514876 CNP0154763 C8H8O 50.0155:[C4H3-H]+;51.0228:[C4H4-H]+;64.0371:[C5H5-H]+;65.0389:[C5H5]+;77.0382:[C6H5]+;78.0455:[C6H5]+H+;91.0543:[C7H6]+H+;92.0581:[C7H6+H]+H+;93.07:[C7H7+H]+H+;94.0421:[C6H6O]+;94.0738:[C7H7+2H]+H+;95.0493:[C6H6O]+H+;103.0542:[C8H8-H]+;104.0578:[C8H8]+;105.0447:[C7H6O-H]+;106.0476:[C7H6O]+ UHFFFAOYSA AWMVMTVKBNGEAK 604.8470007896599 50.0155_14.7;51.0228_120.9;64.0371_14.7;65.0389_38.9;77.0382_168.3;78.0455_25.8;91.0543_578.4;92.0581_32.6;93.07_299.7;94.0421_37.3;94.0738_35.8;95.0493_326.0;103.0542_999.0;104.0578_99.9;105.0447_841.3;106.0476_94.6 16 23 100056 100056_CNP0154763 0.8557483072033726
0.8023036337865551 InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2 1672.0;1324.0;1584.0;1572.0;708.0;808.0;708.0;808.0;1584.0;808.0;1684.0;1224.0;820.0;720.0;796.0;696.0 2 50.0155:[c][c][c][c];51.0228:[c]([c][c])[c];64.0371:[c]([c][c])[c][c];65.0389:[c][c][c][c][C];77.0382:[c]1[c][c][c][c][c]1;78.0455:[c]1[c][c][c][c][c]1;91.0543:[c]1[c][c]c([C])[c][c]1;92.0581:[c]1[c][c]c([C])[c][c]1;93.07:[c]([c][c][c][C][C])[c];94.0421:[c]1[c][c][c]c([c]1)[O];94.0738:[c]([c][c][c][C][C])[c];95.0493:[c]([c])c1[c][C][C]O1;103.0542:[c]1[c][c]c([C][C])[c][c]1;104.0578:[c]1[c][c]c([C][C])[c][c]1;105.0447:[c]1[c][c][c]c([c]1)O[C];106.0476:[c]1[c][c][c]c([c]1)O[C] 120.057514876 CNP0256577 C8H8O 50.0155:[C4H3-H]+;51.0228:[C4H4-H]+;64.0371:[C5H4]+;65.0389:[C5H5]+;77.0382:[C6H4]+H+;78.0455:[C6H4+H]+H+;91.0543:[C7H6]+H+;92.0581:[C7H6+H]+H+;93.07:[C7H8]+H+;94.0421:[C6H4O+H]+H+;94.0738:[C7H8+H]+H+;95.0493:[C6H6O]+H+;103.0542:[C8H8-H]+;104.0578:[C8H8]+;105.0447:[C7H6O-H]+;106.0476:[C7H6O]+ UHFFFAOYSA HBEDSQVIWPRPAY 597.5705996120448 50.0155_14.7;51.0228_120.9;64.0371_14.7;65.0389_38.9;77.0382_168.3;78.0455_25.8;91.0543_578.4;92.0581_32.6;93.07_299.7;94.0421_37.3;94.0738_35.8;95.0493_326.0;103.0542_999.0;104.0578_99.9;105.0447_841.3;106.0476_94.6 16 23 100056 100056_CNP0256577 0.8652384280301686
0.7897718096624283 InChI=1S/C8H8O/c1-2-4-8-6-9-5-7(8)3-1/h1-4H,5-6H2 1672.0;1324.0;1572.0;1572.0;696.0;796.0;708.0;808.0;2044.0;1224.0;2144.0;1224.0;820.0;720.0;808.0;708.0 2 50.0155:[c][c][c][c];51.0228:[c]([c][c])[c];64.0371:[c]([c][c])[c][c];65.0389:[c]([c][c])[c][c];77.0382:[c]1[c][c][c][c][c]1;78.0455:[c]1[c][c][c][c][c]1;91.0543:[c]1[c][c][c]c([c]1)[C];92.0581:[c]1[c][c][c]c([c]1)[C];93.07:[c]([c])c([C])c([c])[C];94.0421:[c]([c])c1[C]O[C][c]1;94.0738:[c]([c])c([C])c([c])[C];95.0493:[c]([c])c1[C]O[C][c]1;103.0542:[c]1[c][c]c([C])c([c]1)[C];104.0578:[c]1[c][c]c([C])c([c]1)[C];105.0447:[c]1[c][c][c]c([c]1)[C][O];106.0476:[c]1[c][c][c]c([c]1)[C][O] 120.057514876 CNP0243831 C8H8O 50.0155:[C4H3-H]+;51.0228:[C4H4-H]+;64.0371:[C5H4]+;65.0389:[C5H4]+H+;77.0382:[C6H4]+H+;78.0455:[C6H4+H]+H+;91.0543:[C7H6]+H+;92.0581:[C7H6+H]+H+;93.07:[C7H7+H]+H+;94.0421:[C6H6O]+;94.0738:[C7H7+2H]+H+;95.0493:[C6H6O]+H+;103.0542:[C8H8-H]+;104.0578:[C8H8]+;105.0447:[C7H6O-H]+;106.0476:[C7H6O]+ UHFFFAOYSA SFLGSKRGOWRGBR 588.2366650008507 50.0155_14.7;51.0228_120.9;64.0371_14.7;65.0389_38.9;77.0382_168.3;78.0455_25.8;91.0543_578.4;92.0581_32.6;93.07_299.7;94.0421_37.3;94.0738_35.8;95.0493_326.0;103.0542_999.0;104.0578_99.9;105.0447_841.3;106.0476_94.6 16 23 100056 100056_CNP0243831 0.8024506217991956
0.7313897222115814 InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 1672.0;1324.0;1324.0;1224.0;348.0;348.0;348.0;348.0;448.0;1224.0;2167.0;1224.0;843.0;743.0;1324.0 2 50.0155:[c]([c])[c][c];51.0228:[c][c][c][c];64.0371:[c]([c][c][c])[c];65.0389:[c]([c][c][c])[c];77.0382:[c]1[c][c][c][c][c]1;78.0455:[c]1[c][c][c][c][c]1;91.0543:[c]1[c][c][c]c([c]1)[C];92.0581:[c]1[c][c][c]c([c]1)[C];93.07:[c]1[c][c][c]c([c]1)[C];94.0421:[c]([c])c([c])[C][C]=O;94.0738:[c]([c])c([c][c])[C][C];95.0493:[c]([c])c([c])[C][C]=O;103.0542:[c]1[c][c][c]c([c]1)[C][C];104.0578:[c]1[c][c][c]c([c]1)[C][C];106.0476:[c]([c])c([c][c])[C][C]=O 120.057514876 CNP0076950 C8H8O 50.0155:[C4H3-H]+;51.0228:[C4H4-H]+;64.0371:[C5H5-H]+;65.0389:[C5H5]+;77.0382:[C6H5]+;78.0455:[C6H5]+H+;91.0543:[C7H7]+;92.0581:[C7H7]+H+;93.07:[C7H7+H]+H+;94.0421:[C6H6O]+;94.0738:[C7H7+2H]+H+;95.0493:[C6H6O]+H+;103.0542:[C8H8-H]+;104.0578:[C8H8]+;106.0476:[C7H7O-H]+ UHFFFAOYSA DTUQWGWMVIHBKE 544.7526054310957 50.0155_14.7;51.0228_120.9;64.0371_14.7;65.0389_38.9;77.0382_168.3;78.0455_25.8;91.0543_578.4;92.0581_32.6;93.07_299.7;94.0421_37.3;94.0738_35.8;95.0493_326.0;103.0542_999.0;104.0578_99.9;106.0476_94.6 15 23 100056 100056_CNP0076950 0.8642415402561279
0.4629115069438695 InChI=1S/C8H8O/c1-2-9-8-6-4-3-5-7-8/h2-7H,1H2 1684.0;1324.0;712.0;1324.0;612.0;1224.0;360.0;360.0;360.0;460.0 2 50.0155:[c]([c])[c][c];51.0228:[c][c][c][c];64.0371:[c]([c][c][c])[c];65.0389:[c]([c][c][c])[c];77.0382:[c]1[c][c][c][c][c]1;78.0455:[c]1[c][c][c][c][c]1;94.0421:[c]1[c][c][c]c([c]1)[O];95.0493:[c]1[c][c][c]c([c]1)[O];105.0447:[c]1[c][c][c]c([c]1)O[C];106.0476:[c]1[c][c][c]c([c]1)O[C] 120.057514876 CNP0076291 C8H8O 50.0155:[C4H3-H]+;51.0228:[C4H4-H]+;64.0371:[C5H5-H]+;65.0389:[C5H5]+;77.0382:[C6H5]+;78.0455:[C6H5]+H+;94.0421:[C6H5O]+H+;95.0493:[C6H5O+H]+H+;105.0447:[C7H6O-H]+;106.0476:[C7H6O]+ UHFFFAOYSA NHOGGUYTANYCGQ 344.7850603221323 50.0155_14.7;51.0228_120.9;64.0371_14.7;65.0389_38.9;77.0382_168.3;78.0455_25.8;94.0421_37.3;95.0493_326.0;105.0447_841.3;106.0476_94.6 10 23 100056 100056_CNP0076291 0.643476478735562
1.0 InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 1324.0;348.0;448.0 2 51.0221:[C](=[C])[c][c];77.0365:[c]1[c][c][c][c][c]1;79.0543:[c]1[c][c][c][c][c]1 104.062600256 CNP0111430 C8H8 51.0221:[C4H4-H]+;77.0365:[C6H5]+;79.0543:[C6H5+H]+H+ UHFFFAOYSA PPBRXRYQALVLMV 218.69887524417712 51.0221_252.7;77.0365_229.2;79.0543_999.0 3 4 90 90_CNP0111430 1.0
0.6803793750745804 InChI=1S/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2 1324.0;696.0;1224.0 2 51.0221:[C]1[C][c][c]1;77.0365:[c]1[c][c][c][c][c]1;79.0543:[c]([c])c1[C][C][c]1 104.062600256 CNP0344536 C8H8 51.0221:[C4H4-H]+;77.0365:[C6H4]+H+;79.0543:[C6H6]+H+ UHFFFAOYSA UMIVXZPTRXBADB 148.79820406814684 51.0221_252.7;77.0365_229.2;79.0543_999.0 3 4 90 90_CNP0344536 0.8351393332538501
1.0 InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H 1325.0;1225.0;1225.0;1574.0;1225.0;1224.0;1325.0;448.0;1225.0;743.0;1224.0;1224.0;1324.0 2 51.0225:[c]([c][c])[c];53.0388:[c]([c][c])[c];55.017:[c]([c])[C]=O;65.0388:[c]([c][c][c])[c];67.0417:[c]([c][c])[c][n];68.0138:[c]([C]=O)n[c];79.0176:[c][c][c][c][C]=O;80.0495:[c]1[c][c][c]n[c]1;81.0339:[c][c][c][c][C]=O;92.0495:[c]1[c][c]c([C])n[c]1;94.0282:[c]([c])nc([c])[C]=O;95.0362:[c]([c])nc([c])[C]=O;96.0446:[c]([c])nc([c])[C]=O 107.03711378 CNP0343249 C6H5NO 51.0225:[C4H4-H]+;53.0388:[C4H4]+H+;55.017:[C3H2O]+H+;65.0388:[C5H4]+H+;67.0417:[C4H4N]+H+;68.0138:[C3H2NO]+;79.0176:[C5H4O-H]+;80.0495:[C5H4N+H]+H+;81.0339:[C5H4O]+H+;92.0495:[C6H5N]+H+;94.0282:[C5H4NO]+;95.0362:[C5H4NO]+H+;96.0446:[C5H4NO+H]+H+ UHFFFAOYSA CSDSSGBPEUDDEE 445.520382134377 51.0225_57.8;53.0388_262.9;55.017_170.9;65.0388_92.0;67.0417_262.9;68.0138_43.4;79.0176_170.9;80.0495_999.0;81.0339_249.7;92.0495_354.9;94.0282_86.8;95.0362_74.9;96.0446_90.7 13 16 91 91_CNP0343249 1.0
0.9933752973547874 InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H 1573.0;1673.0;1224.0;1574.0;1224.0;1225.0;1325.0;448.0;1225.0;743.0;1224.0;1224.0;1324.0 2 51.0225:[c]([c])[c][c];53.0388:[c]([c])[c][c];55.017:[c]([c])[C]=O;65.0388:[c]([c][c])[c][c];67.0417:[c][c][c]n[c];68.0138:[c]([c][n])[C]=O;79.0176:[c]([c])c([c])[C]=O;80.0495:[c]1[c][c]n[c][c]1;81.0339:[c]([c])c([c])[C]=O;92.0495:[c]1[c][c]n[c]c1[C];94.0282:c([c])([c]n[c])[C]=O;95.0362:c([c])([c]n[c])[C]=O;96.0446:c([c])([c]n[c])[C]=O 107.03711378 CNP0275958 C6H5NO 51.0225:[C4H3]+;53.0388:[C4H3+H]+H+;55.017:[C3H2O]+H+;65.0388:[C5H4]+H+;67.0417:[C4H4N]+H+;68.0138:[C3H2NO]+;79.0176:[C5H4O-H]+;80.0495:[C5H4N+H]+H+;81.0339:[C5H4O]+H+;92.0495:[C6H5N]+H+;94.0282:[C5H4NO]+;95.0362:[C5H4NO]+H+;96.0446:[C5H4NO+H]+H+ UHFFFAOYSA QJZUKDFHGGYHMC 442.56894208035527 51.0225_57.8;53.0388_262.9;55.017_170.9;65.0388_92.0;67.0417_262.9;68.0138_43.4;79.0176_170.9;80.0495_999.0;81.0339_249.7;92.0495_354.9;94.0282_86.8;95.0362_74.9;96.0446_90.7 13 16 91 91_CNP0275958 0.9777649431635842
1.0 InChI=1S/C9H9NO2/c1-7(12)10-9-5-3-2-4-8(9)6-11/h2-6H,1H3,(H,10,12) 1729.0;1324.0;853.0;1048.0;1148.0;1161.0;1572.0;1324.0;1224.0;1356.0;405.0;1324.0;1224.0;1224.0;708.0;808.0;613.0;713.0;1572.0;896.0;1224.0;1324.0;348.0;1324.0;448.0;360.0;460.0;348.0;348.0;448.0 2 63.9983:c([c])([C]=O)[c];79.0197:[c][c][c][c][C]=O;79.0524:[c]1[c][c][c][c][c]1;89.038:[c]1[c][c]c([C])[c][c]1;91.0544:[c]1[c][c]c([C])[c][c]1;93.0585:[c]1[c][c][c]c([c]1)[N];94.0285:[c]([c])[c][c]N=[C][O];95.0368:[c]([c])[c]N=C([C])[O];96.0438:[c]([c])[c]N=C([C])[O];103.0384:[c]1[c][c]c([C])c([c]1)[N];107.0491:[c]1[c][c]c([C]=O)[c][c]1;108.0454:[c]([c])[c][c]N=C([C])[O];109.0491:[c]([c])[c][c]N=C([C])[O];112.0393:C([C])(=N[c][c][C]=O)[O];117.0588:[c]1[c][c][c]c([c]1)N=[C][C];118.0652:[c]1[c][c][c]c([c]1)N=[C][C];120.0447:[c]1[c][c]c([C]=O)c([c]1)[N];121.0523:[c]1[c][c]c([C]=O)c([c]1)[N];122.0231:[c]([c])c([c][C]=O)N=[C][O];122.06:[c]1[c][c][c]c([c]1)N=[C][O];124.0388:C([C])(=N[c]c([c])[C]=O)[O];126.055:C([C])(=N[c]c([c])[C]=O)[O];134.063:[c]1[c][c][c]c([c]1)N=C([C])[O];136.0398:[c]([c])c([c][C]=O)N=C([C])[O];136.0765:[c]1[c][c][c]c([c]1)N=C([C])[O];146.0608:[c]1[c][c]c([C]=O)c([c]1)N=[C][C];147.0638:[c]1[c][c]c([C]=O)c([c]1)N=[C][C];148.0396:[c]1[c][c]c([C]=O)c([c]1)N=[C][O];149.0472:[c]1[c][c]c([C]=O)c([c]1)N=[C][O];150.0488:[c]1[c][c]c([C]=O)c([c]1)N=[C][O] 163.063328528 CNP0272351 C9H9NO2 63.9983:[C4H2O-2H]+;79.0197:[C5H4O-H]+;79.0524:[C6H4+2H]+H+;89.038:[C7H5]+;91.0544:[C7H5+H]+H+;93.0585:[C6H4N+2H]+H+;94.0285:[C5H4NO]+;95.0368:[C5H6NO-H]+;96.0438:[C5H6NO]+;103.0384:[C7H5N]+;107.0491:[C7H5O+H]+H+;108.0454:[C6H7NO-H]+;109.0491:[C6H7NO]+;112.0393:[C5H5NO2]+H+;117.0588:[C8H6N]+H+;118.0652:[C8H6N+H]+H+;120.0447:[C7H5NO]+H+;121.0523:[C7H5NO+H]+H+;122.0231:[C6H4NO2]+;122.06:[C7H5NO+2H]+H+;124.0388:[C6H6NO2]+;126.055:[C6H6NO2+H]+H+;134.063:[C8H8NO]+;136.0398:[C7H7NO2-H]+;136.0765:[C8H8NO+H]+H+;146.0608:[C9H7NO]+H+;147.0638:[C9H7NO+H]+H+;148.0396:[C8H6NO2]+;149.0472:[C8H6NO2]+H+;150.0488:[C8H6NO2+H]+H+ UHFFFAOYSA OWMJAQBUFVTERI 1123.0389967043377 63.9983_48.3;79.0197_87.6;79.0524_39.3;89.038_58.4;91.0544_224.5;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;103.0384_40.4;107.0491_57.2;108.0454_291.8;109.0491_35.9;112.0393_62.9;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 30 52 220 220_CNP0272351 1.0
0.9863024123733226 InChI=1S/C9H9NO2/c1-6(11)7-3-2-4-8(5-7)9(10)12/h2-5H,1H3,(H2,10,12) 1772.0;1572.0;896.0;2167.0;1967.0;1784.0;1324.0;1224.0;1224.0;1291.0;708.0;1091.0;1191.0;896.0;1161.0;1224.0;1772.0;348.0;348.0;1572.0;448.0;1224.0;1324.0;1191.0;1324.0;2067.0;360.0;460.0;348.0;348.0;448.0 2 63.9983:c([c])([c])[C]=O;79.0197:[c]([c][c])[c][C]=O;79.0524:[c]1[c][c][c][c][c]1;89.038:[c]([c][c])c([c])[C][C];91.0544:[c]([c][c])c([c])[C][C];93.0585:[c][c][c]c([c])[C]=[N];94.0285:[c]([c])c([c])C(=[N])[O];95.0368:[c]([c])c([c])C(=[N])[O];96.0438:[c]([c])c([c])C(=[N])[O];101.0387:[c]1[c][c][c][c]c1[C][C];103.0384:[c]1[c][c]c([c][c]1)[C]=[N];103.0541:[c]1[c][c][c][c]c1[C][C];105.0708:[c]1[c][c][c][c]c1[C][C];107.0491:[c]1[c][c][c][c]c1[C]=O;108.0454:[c]1[c][c]c([c][c]1)[C][O];109.0491:[c][c][c]c([c])C(=[N])[O];112.0393:[c]([c][c]C(=[N])[O])[C]=O;120.0447:[c]1[c][c]c([c][c]1)C(=[N])[O];121.0523:[c]1[c][c]c([c][c]1)C(=[N])[O];122.0231:c([c])([c][c]C(=[N])[O])[C]=O;122.06:[c]1[c][c]c([c][c]1)C(=[N])[O];124.0388:C([C])([c][c][c]C(=[N])[O])=O;126.055:C([C])([c][c][c]C(=[N])[O])=O;134.063:[c]1[c][c]c([c]c1[C])C(=[N])[O];136.0398:C([C])(c([c])[c][c]C(=[N])[O])=O;136.0765:[C]([C])c([c])[c]c([c])C(=[N])[O];146.0608:[c]1[c][c]c([c]c1C([C])=O)[C]=[N];147.0638:[c]1[c][c]c([c]c1C([C])=O)[C]=[N];148.0396:[c]1[c][c]c([c]c1[C]=O)C(=[N])[O];149.0472:[c]1[c][c]c([c]c1[C]=O)C(=[N])[O];150.0488:[c]1[c][c]c([c]c1[C]=O)C(=[N])[O] 163.063328528 CNP0209482 C9H9NO2 63.9983:[C4H2O-2H]+;79.0197:[C5H3O]+;79.0524:[C6H4+2H]+H+;89.038:[C7H7-2H]+;91.0544:[C7H7]+;93.0585:[C6H4N+2H]+H+;94.0285:[C5H5NO-H]+;95.0368:[C5H5NO]+;96.0438:[C5H5NO]+H+;101.0387:[C8H7-2H]+;103.0384:[C7H4N]+H+;103.0541:[C8H7]+;105.0708:[C8H7+H]+H+;107.0491:[C7H4O+2H]+H+;108.0454:[C7H5O+2H]+H+;109.0491:[C6H6NO]+H+;112.0393:[C5H3NO2+2H]+H+;120.0447:[C7H6NO]+;121.0523:[C7H6NO]+H+;122.0231:[C6H4NO2]+;122.06:[C7H6NO+H]+H+;124.0388:[C6H6NO2]+;126.055:[C6H6NO2+H]+H+;134.063:[C8H6NO+H]+H+;136.0398:[C7H7NO2-H]+;136.0765:[C8H8NO+H]+H+;146.0608:[C9H7NO]+H+;147.0638:[C9H7NO+H]+H+;148.0396:[C8H6NO2]+;149.0472:[C8H6NO2]+H+;150.0488:[C8H6NO2+H]+H+ UHFFFAOYSA VTBUZDRQHQPEQY 1107.656071638804 63.9983_48.3;79.0197_87.6;79.0524_39.3;89.038_58.4;91.0544_224.5;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;101.0387_44.9;103.0384_40.4;103.0541_62.9;105.0708_134.7;107.0491_57.2;108.0454_291.8;109.0491_35.9;112.0393_62.9;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 31 52 220 220_CNP0209482 0.9946824521906206
0.9707011782852356 InChI=1S/C9H9NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-6H,1H3,(H,10,12) 1324.0;853.0;1048.0;1148.0;1161.0;1572.0;1324.0;1224.0;1356.0;405.0;1324.0;1224.0;708.0;808.0;613.0;713.0;1572.0;896.0;1672.0;348.0;1324.0;448.0;360.0;460.0;348.0;348.0;448.0 2 79.0197:[c][c]c([c])[C]=O;79.0524:[c]1[c][c][c][c][c]1;89.038:[c]1[c]c([c][c][c]1)[C];91.0544:[c]1[c]c([c][c][c]1)[C];93.0585:[c]1[c][c][c][c]c1[N];94.0285:[c]([c])c([c])N=[C][O];95.0368:C([C])(=Nc([c])[c])[O];96.0438:C([C])(=Nc([c])[c])[O];103.0384:[c]1[c]c([c][c]c1[N])[C];107.0491:[c]1[c]c([c][c][c]1)[C]=O;108.0454:[c]([c])c([c])N=C([C])[O];109.0491:[c]([c])c([c])N=C([C])[O];117.0588:[c]1[c][c][c][c]c1N=[C][C];118.0652:[c]1[c][c][c][c]c1N=[C][C];120.0447:[c]1[c]c([c][c]c1[N])[C]=O;121.0523:[c]1[c]c([c][c]c1[N])[C]=O;122.0231:[c]([c][c][C]=O)[c]N=[C][O];122.06:[c]1[c][c][c][c]c1N=[C][O];124.0388:[c]([c][c][C]=O)[c]N=[C][O];134.063:[c]1[c][c][c][c]c1N=C([C])[O];136.0398:[c]([c][c][C]=O)[c]N=C([C])[O];136.0765:[c]1[c][c][c][c]c1N=C([C])[O];146.0608:[c]1[c]c([c][c]c1N=[C][C])[C]=O;147.0638:[c]1[c]c([c][c]c1N=[C][C])[C]=O;148.0396:[c]1[c]c([c][c]c1N=[C][O])[C]=O;149.0472:[c]1[c]c([c][c]c1N=[C][O])[C]=O;150.0488:[c]1[c]c([c][c]c1N=[C][O])[C]=O 163.063328528 CNP0136176 C9H9NO2 79.0197:[C5H4O-H]+;79.0524:[C6H4+2H]+H+;89.038:[C7H5]+;91.0544:[C7H5+H]+H+;93.0585:[C6H4N+2H]+H+;94.0285:[C5H4NO]+;95.0368:[C5H6NO-H]+;96.0438:[C5H6NO]+;103.0384:[C7H5N]+;107.0491:[C7H5O+H]+H+;108.0454:[C6H7NO-H]+;109.0491:[C6H7NO]+;117.0588:[C8H6N]+H+;118.0652:[C8H6N+H]+H+;120.0447:[C7H5NO]+H+;121.0523:[C7H5NO+H]+H+;122.0231:[C6H4NO2]+;122.06:[C7H5NO+2H]+H+;124.0388:[C6H4NO2+H]+H+;134.063:[C8H8NO]+;136.0398:[C7H7NO2-H]+;136.0765:[C8H8NO+H]+H+;146.0608:[C9H7NO]+H+;147.0638:[C9H7NO+H]+H+;148.0396:[C8H6NO2]+;149.0472:[C8H6NO2]+H+;150.0488:[C8H6NO2+H]+H+ UHFFFAOYSA SKLUWKYNZNXSLX 1090.1352773611693 79.0197_87.6;79.0524_39.3;89.038_58.4;91.0544_224.5;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;103.0384_40.4;107.0491_57.2;108.0454_291.8;109.0491_35.9;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 27 52 220 220_CNP0136176 0.9853605785929623
0.9697430905950798 InChI=1S/C9H9NO2/c1-7(6-11)8-4-2-3-5-9(8)10-12/h2-7H,1H3 1672.0;853.0;1672.0;1155.0;1224.0;1224.0;1324.0;753.0;653.0;1324.0;448.0;1572.0;1224.0;1048.0;955.0;696.0;796.0;1572.0;896.0;1224.0;1324.0;305.0;1324.0;448.0;707.0;607.0;348.0;348.0;448.0 2 79.0197:[c]([c])[c][C][C]=O;79.0524:[c]1[c][c][c][c][c]1;91.0544:[c]([c][c][c][C][C])[c];93.0585:[c]1[c][c][c]c([c]1)[N];94.0285:[c]([c][c])[c][c]N=O;95.0368:[c]([c][c])[c][c]N=O;96.0438:[c]([c][c])[c][c]N=O;103.0541:[c]1[c][c]c([C][C])[c][c]1;105.0708:[c]1[c][c]c([C][C])[c][c]1;107.0491:[c][c][c][c][C]([C])[C]=O;108.0454:[c]1[c][c][c]c([c]1)N=O;109.0491:[c]([c])c([c][C][C])N=O;112.0393:[C]([C])([C]=O)[c][c]N=O;117.0588:[c]1[c][c]c([C]([C])[C])[c][c]1;118.0652:[c]1[c][c]c([C][C])c([c]1)[N];120.0447:[c]1[c][c]c([C])c([c]1)N=O;121.0523:[c]1[c][c]c([C])c([c]1)N=O;122.0231:[c]([c])c([c][C][C]=O)N=O;122.06:[c]1[c][c]c([C])c([c]1)N=O;124.0388:[C]([C])([C]=O)c([c])[c]N=O;126.055:[C]([C])([C]=O)c([c])[c]N=O;134.063:[c]1[c][c]c([C]([C])[C]=O)[c][c]1;136.0398:[c]([c])c([c][C]([C])[C]=O)N=O;136.0765:[c]1[c][c]c([C][C])c([c]1)N=O;146.0608:[c]1[c][c]c([C]([C])[C]=O)c([c]1)[N];147.0638:[c]1[c][c]c([C]([C])[C]=O)c([c]1)[N];148.0396:[c]1[c][c]c([C][C]=O)c([c]1)N=O;149.0472:[c]1[c][c]c([C][C]=O)c([c]1)N=O;150.0488:[c]1[c][c]c([C][C]=O)c([c]1)N=O 163.063328528 CNP0285375 C9H9NO2 79.0197:[C5H4O-H]+;79.0524:[C6H4+2H]+H+;91.0544:[C7H8-H]+;93.0585:[C6H4N+2H]+H+;94.0285:[C5H4NO]+;95.0368:[C5H4NO]+H+;96.0438:[C5H4NO+H]+H+;103.0541:[C8H8-H]+;105.0708:[C8H8]+H+;107.0491:[C7H8O-H]+;108.0454:[C6H4NO+H]+H+;109.0491:[C6H6NO]+H+;112.0393:[C5H5NO2]+H+;117.0588:[C9H9]+;118.0652:[C8H8N]+;120.0447:[C7H5NO]+H+;121.0523:[C7H5NO+H]+H+;122.0231:[C6H4NO2]+;122.06:[C7H5NO+2H]+H+;124.0388:[C6H6NO2]+;126.055:[C6H6NO2+H]+H+;134.063:[C9H9O]+H+;136.0398:[C7H7NO2-H]+;136.0765:[C8H8NO+H]+H+;146.0608:[C9H9NO-H]+;147.0638:[C9H9NO]+;148.0396:[C8H6NO2]+;149.0472:[C8H6NO2]+H+;150.0488:[C8H6NO2+H]+H+ UHFFFAOYSA XFHQLVXJYPNPMB 1089.059307522862 79.0197_87.6;79.0524_39.3;91.0544_224.5;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;103.0541_62.9;105.0708_134.7;107.0491_57.2;108.0454_291.8;109.0491_35.9;112.0393_62.9;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 29 52 220 220_CNP0285375 0.985718768257647
0.951549390645868 InChI=1S/C9H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h2-3,5,11H,1,4H2,(H,10,12) 1629.0;1877.0;1013.0;1213.0;1877.0;1324.0;1224.0;1224.0;1113.0;1013.0;1013.0;1213.0;653.0;653.0;753.0;2284.0;1013.0;1013.0;753.0;653.0;1672.0;653.0;1572.0;2020.0;753.0;696.0;653.0;360.0;460.0;796.0;696.0;696.0 2 79.0197:[c]([c]c([c])[O])[c];79.0524:[C][C]c([c])[c][c];89.038:[c]1[c][c][c]c([C])[c]1;91.0544:[c]1[c][c][c]c([C])[c]1;93.0585:[C][C]c([c])c([c])[N];94.0285:[C]1[C][c][c][N]C1=O;95.0368:[C]1[C][c][c][N]C1=O;96.0438:[C]1[C][c][c][N]C1=O;101.0387:[c]1[c][c][c]c([C][C])[c]1;103.0384:[c]1[c][c][c]c([C])c1[N];103.0541:[c]1[c][c][c]c([C][C])[c]1;105.0708:[c]1[c][c][c]c([C][C])[c]1;107.0491:[c]1[c]c([c]c([C])[c]1)[O];108.0454:[c]1[c]c([c][c]c1[N])[O];109.0491:[c]1[c]c([c][c]c1[N])[O];112.0393:[c]([c][c][O])[c][N][C]=O;117.0588:[c]1[c][c][c]c([C][C])c1[N];118.0652:[c]1[c][c][c]c([C][C])c1[N];120.0447:[c]1[c]c([c]c([C])c1[N])[O];121.0523:[c]1[c]c([c]c([C])c1[N])[O];122.0231:[c]([c]c([c])[O])[c][N][C]=O;122.06:[c]1[c]c([c]c([C])c1[N])[O];124.0388:[c]([c]c([c])[O])[c][N][C]=O;126.055:[c]([c][c][O])[c][N]C([C])=O;134.063:[c]1[c]c([c]c([C][C])c1[N])[O];136.0398:[c]1[c]c([c][c]c1[N][C]=O)[O];136.0765:[c]1[c]c([c]c([C][C])c1[N])[O];146.0608:[c]1[c][c][c]c2[C][C]C([N]c12)=O;147.0638:[c]1[c][c][c]c2[C][C]C([N]c12)=O;148.0396:[c]1[c]c([c][c]c1[N]C([C])=O)[O];149.0472:[c]1[c]c([c][c]c1[N]C([C])=O)[O];150.0488:[c]1[c]c([c][c]c1[N]C([C])=O)[O] 163.063328528 CNP0247732 C9H9NO2 79.0197:[C5H4O-H]+;79.0524:[C6H6]+H+;89.038:[C7H4]+H+;91.0544:[C7H4+2H]+H+;93.0585:[C6H7N]+;94.0285:[C5H5NO-H]+;95.0368:[C5H5NO]+;96.0438:[C5H5NO]+H+;101.0387:[C8H6-H]+;103.0384:[C7H5N]+;103.0541:[C8H6]+H+;105.0708:[C8H6+2H]+H+;107.0491:[C7H6O]+H+;108.0454:[C6H5NO]+H+;109.0491:[C6H5NO+H]+H+;112.0393:[C5H4NO2+H]+H+;117.0588:[C8H7N]+;118.0652:[C8H7N]+H+;120.0447:[C7H7NO-H]+;121.0523:[C7H7NO]+;122.0231:[C6H5NO2-H]+;122.06:[C7H7NO]+H+;124.0388:[C6H5NO2]+H+;126.055:[C6H6NO2+H]+H+;134.063:[C8H9NO-H]+;136.0398:[C7H5NO2]+H+;136.0765:[C8H9NO]+H+;146.0608:[C9H7NO]+H+;147.0638:[C9H7NO+H]+H+;148.0396:[C8H7NO2-H]+;149.0472:[C8H7NO2]+;150.0488:[C8H7NO2]+H+ UHFFFAOYSA HOSGXJWQVBHGLT 1068.6270729855594 79.0197_87.6;79.0524_39.3;89.038_58.4;91.0544_224.5;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;101.0387_44.9;103.0384_40.4;103.0541_62.9;105.0708_134.7;107.0491_57.2;108.0454_291.8;109.0491_35.9;112.0393_62.9;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 32 52 220 220_CNP0247732 0.9803597907645774
0.9487710853474194 InChI=1S/C9H9NO2/c1-5-2-8(12)9-7(5)3-6(11)4-10-9/h3-5,11H,2H2,1H3 1573.0;1968.0;2168.0;1968.0;1920.0;696.0;796.0;1573.0;1056.0;1225.0;1144.0;1225.0;1672.0;1056.0;1056.0;796.0;696.0;696.0;696.0;1572.0;796.0;696.0;696.0;360.0;460.0;348.0;348.0;448.0 2 79.0197:[C]1[C]C([c][c]1)=O;79.0524:[C]1([C])[C][C][c][c]1;89.038:[C]1([C])[C][C][c]c1[c];91.0544:[C]1([C])[C][C][c]c1[c];93.0585:[C]([C])([C])[c][c]n[c];94.0285:c1([c][c][c]n[c]1)[O];95.0368:c1([c][c][c]n[c]1)[O];96.0438:[C]([C])[C]C([c][n])=O;103.0384:[C]([C])c1[c][c][c]n[c]1;107.0491:[C]1([C])[C]C([c]c1[c])=O;108.0454:c1([c]c([C])[c]n[c]1)[O];109.0491:[C]1([C])[C]C(c([c]1)[n])=O;112.0393:[c]([c]n[c]C([C])=O)[O];117.0588:[C]([C])([C])c1[c][c][c]n[c]1;118.0652:[C]([C])([C])c1[c][c][c]n[c]1;120.0447:[C]([C])c1[c]c([c]n[c]1)[O];121.0523:[C]([C])c1[c]c([c]n[c]1)[O];122.0231:c1([c][c]c([C]=O)n[c]1)[O];122.06:[C]([C])c1[c]c([c]n[c]1)[O];124.0388:c([c])([c]n[c]C([C])=O)[O];134.063:[C]([C])([C])c1[c]c([c]n[c]1)[O];136.0398:c1([c][c]c(C([C])=O)n[c]1)[O];136.0765:[C]([C])([C])c1[c]c([c]n[c]1)[O];146.0608:[C]1([C])[C]C(c2c1[c][c][c]n2)=O;147.0638:[C]1([C])[C]C(c2c1[c][c][c]n2)=O;148.0396:[C]1[C]C(c2c1[c]c([c]n2)[O])=O;149.0472:[C]1[C]C(c2c1[c]c([c]n2)[O])=O;150.0488:[C]1[C]C(c2c1[c]c([c]n2)[O])=O 163.063328528 CNP0315960 C9H9NO2 79.0197:[C5H3O]+;79.0524:[C6H6]+H+;89.038:[C7H7-2H]+;91.0544:[C7H7]+;93.0585:[C6H7N]+;94.0285:[C5H3NO]+H+;95.0368:[C5H3NO+H]+H+;96.0438:[C5H6NO]+;103.0384:[C7H5N]+;107.0491:[C7H7O]+;108.0454:[C6H4NO+H]+H+;109.0491:[C6H6NO]+H+;112.0393:[C5H4NO2+H]+H+;117.0588:[C8H7N]+;118.0652:[C8H7N]+H+;120.0447:[C7H7NO-H]+;121.0523:[C7H7NO]+;122.0231:[C6H3NO2]+H+;122.06:[C7H7NO]+H+;124.0388:[C6H5NO2]+H+;134.063:[C8H9NO-H]+;136.0398:[C7H5NO2]+H+;136.0765:[C8H9NO]+H+;146.0608:[C9H7NO]+H+;147.0638:[C9H7NO+H]+H+;148.0396:[C8H6NO2]+;149.0472:[C8H6NO2]+H+;150.0488:[C8H6NO2+H]+H+ UHFFFAOYSA IOIFPUKKVXKRJV 1065.5069277906512 79.0197_87.6;79.0524_39.3;89.038_58.4;91.0544_224.5;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;103.0384_40.4;107.0491_57.2;108.0454_291.8;109.0491_35.9;112.0393_62.9;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 28 52 220 220_CNP0315960 0.9817870560731236
0.9344287403048734 InChI=1S/C9H9NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5,8,11H,1H3 1977.0;1877.0;2034.0;796.0;1596.0;1584.0;1684.0;1784.0;2284.0;653.0;753.0;1784.0;1224.0;1013.0;1113.0;958.0;958.0;1529.0;1058.0;1224.0;1324.0;653.0;1324.0;653.0;360.0;460.0;305.0;305.0;405.0 2 63.9983:[c]([c])[c][C]=O;79.0197:[c]([c])c([c])[C]=O;85.0295:[c]([c][C][O])[C]=O;89.038:N([C])([C][O])[C]=O;91.0544:[c]1[c][c][c]c([c]1)[C];94.0285:[c]1[c][C]N([C])C1=O;95.0368:[c]1[c][C]N([C])C1=O;96.0438:[c]1[c][C]N([C])C1=O;101.0387:[C]([c])(N([C])[C]=O)[O];107.0491:[c]1[c][c]c([c][c]1)[C][O];108.0454:[c]1[c][c]c([c][c]1)[C][O];109.0491:c1([c])[c]C(N([C])[C]1)=O;112.0393:[c]1[c][C](N([C])C1=O)[O];117.0588:[c]1[c][c]c([c][c]1)[C][N][C];118.0652:[c]1[c][c]c([c][c]1)[C][N][C];120.0447:[c]1[c][c]c([c][c]1)[C]([N])[O];121.0523:[c]1[c][c]c([c][c]1)[C]([N])[O];122.0231:[c]([c])c1[c][C]([N]C1=O)[O];122.06:[c]1[c][c]c([c][c]1)[C]([N])[O];124.0388:c1([c])[c]C(N([C])[C]1[O])=O;126.055:c1([c])[c]C(N([C])[C]1[O])=O;134.063:[c]1[c][c][c]c([c]1)C([N][C])=O;136.0398:[c]([c])c1[c][C](N([C])C1=O)[O];136.0765:[c]1[c][c]c([c][c]1)[C]([N][C])[O];146.0608:[c]1[c][c]c2c([c]1)C(N([C])[C]2)=O;147.0638:[c]1[c][c]c2c([c]1)C(N([C])[C]2)=O;148.0396:[c]1[c][c]c2c([c]1)C([N][C]2[O])=O;149.0472:[c]1[c][c]c2c([c]1)C([N][C]2[O])=O;150.0488:[c]1[c][c]c2c([c]1)C([N][C]2[O])=O 163.063328528 CNP0068358 C9H9NO2 63.9983:[C4HO-H]+;79.0197:[C5H2O]+H+;85.0295:[C4H2O2+2H]+H+;89.038:[C3H5NO2+H]+H+;91.0544:[C7H4+2H]+H+;94.0285:[C5H3NO]+H+;95.0368:[C5H3NO+H]+H+;96.0438:[C5H3NO+2H]+H+;101.0387:[C4H5NO2+H]+H+;107.0491:[C7H6O]+H+;108.0454:[C7H6O+H]+H+;109.0491:[C6H4NO+2H]+H+;112.0393:[C5H5NO2]+H+;117.0588:[C8H6N]+H+;118.0652:[C8H6N+H]+H+;120.0447:[C7H6NO]+;121.0523:[C7H6NO]+H+;122.0231:[C6H4NO2]+;122.06:[C7H6NO+H]+H+;124.0388:[C6H6NO2]+;126.055:[C6H6NO2+H]+H+;134.063:[C8H7NO]+H+;136.0398:[C7H7NO2-H]+;136.0765:[C8H9NO]+H+;146.0608:[C9H7NO]+H+;147.0638:[C9H7NO+H]+H+;148.0396:[C8H6NO2]+;149.0472:[C8H6NO2]+H+;150.0488:[C8H6NO2+H]+H+ UHFFFAOYSA UCEXMNLISKKYAE 1049.399915003683 63.9983_48.3;79.0197_87.6;85.0295_47.1;89.038_58.4;91.0544_224.5;94.0285_55.0;95.0368_999.0;96.0438_179.6;101.0387_44.9;107.0491_57.2;108.0454_291.8;109.0491_35.9;112.0393_62.9;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 29 52 220 220_CNP0068358 0.9667198169395034
0.9251339819645884 InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11) 2077.0;1837.0;2449.0;753.0;1584.0;1684.0;1784.0;1113.0;1156.0;1013.0;1213.0;1101.0;1201.0;1672.0;1224.0;1421.0;1521.0;696.0;796.0;1572.0;1509.0;1224.0;1324.0;961.0;1324.0;1061.0;360.0;460.0;348.0;348.0;448.0 2 79.0197:c([c])([c])[C]([C])[O];79.0524:[c]([c][c])[c][c][N];85.0295:C([C])([c])([C][O])[O];89.038:[C]([C])(C(=[N])[O])[O];94.0285:[c]1[c]C([C])([C]=N1)[O];95.0368:[c]1[c]C([C])([C]=N1)[O];96.0438:[c]1[c]C([C])([C]=N1)[O];101.0387:[c]1[c][c]c([c][c]1)[C][C];103.0384:[c]1[c][c][c]c([c]1)N=[C];103.0541:[c]1[c][c]c([c][c]1)[C][C];105.0708:[c]1[c][c]c([c][c]1)[C][C];107.0491:[c]1[c][c]c([c][c]1)[C][O];108.0454:[c]1[c][c]c([c][c]1)[C][O];109.0491:[c]([c][c])[c][c]N=[C][O];112.0393:[c]1[c]C([C])(C(=N1)[O])[O];117.0588:[c]1[c][c]c(c([c]1)[N])[C][C];118.0652:[c]1[c][c]c(c([c]1)[N])[C][C];120.0447:[c]1[c][c][c]c([c]1)N=[C][O];121.0523:[c]1[c][c][c]c([c]1)N=[C][O];122.0231:[c]([c])c1[c][C](C(=N1)[O])[O];122.06:[c]1[c][c]c(c([c]1)[N])[C][O];124.0388:c1([c])[c]N=C(C1([C])[O])[O];126.055:c1([c])[c]N=C(C1([C])[O])[O];134.063:[c]1[c][c]c(c([c]1)[N])[C]([C])[O];136.0398:[c]([c])c1[c]C([C])(C(=N1)[O])[O];136.0765:[c]1[c][c]c(c([c]1)[N])[C]([C])[O];146.0608:[c]1[c][c]c2c([c]1)N=[C]C2([C])[O];147.0638:[c]1[c][c]c2c([c]1)N=[C]C2([C])[O];148.0396:[c]1[c][c]c2c([c]1)N=C([C]2[O])[O];149.0472:[c]1[c][c]c2c([c]1)N=C([C]2[O])[O];150.0488:[c]1[c][c]c2c([c]1)N=C([C]2[O])[O] 163.063328528 CNP0292518 C9H9NO2 79.0197:[C5H5O-2H]+;79.0524:[C5H4N]+H+;85.0295:[C4H5O2]+;89.038:[C3H5NO2+H]+H+;94.0285:[C5H3NO]+H+;95.0368:[C5H3NO+H]+H+;96.0438:[C5H3NO+2H]+H+;101.0387:[C8H6-H]+;103.0384:[C7H3N+H]+H+;103.0541:[C8H6]+H+;105.0708:[C8H6+2H]+H+;107.0491:[C7H5O+H]+H+;108.0454:[C7H5O+2H]+H+;109.0491:[C6H5NO+H]+H+;112.0393:[C5H5NO2]+H+;117.0588:[C8H5N+H]+H+;118.0652:[C8H5N+2H]+H+;120.0447:[C7H5NO]+H+;121.0523:[C7H5NO+H]+H+;122.0231:[C6H4NO2]+;122.06:[C7H5NO+2H]+H+;124.0388:[C6H6NO2]+;126.055:[C6H6NO2+H]+H+;134.063:[C8H8NO]+;136.0398:[C7H7NO2-H]+;136.0765:[C8H8NO+H]+H+;146.0608:[C9H7NO]+H+;147.0638:[C9H7NO+H]+H+;148.0396:[C8H6NO2]+;149.0472:[C8H6NO2]+H+;150.0488:[C8H6NO2+H]+H+ UHFFFAOYSA XCHBYBKNFIOSBB 1038.9615389226 79.0197_87.6;79.0524_39.3;85.0295_47.1;89.038_58.4;94.0285_55.0;95.0368_999.0;96.0438_179.6;101.0387_44.9;103.0384_40.4;103.0541_62.9;105.0708_134.7;107.0491_57.2;108.0454_291.8;109.0491_35.9;112.0393_62.9;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 31 52 220 220_CNP0292518 0.9619903385357688
0.9024308705356812 InChI=1S/C9H9NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-3,11H,4-5H2,(H,10,12) 2077.0;1629.0;1572.0;1013.0;1213.0;1784.0;1324.0;1224.0;1224.0;1113.0;1421.0;1013.0;1213.0;653.0;753.0;1224.0;1572.0;1421.0;1521.0;961.0;961.0;1672.0;1061.0;1224.0;1324.0;961.0;696.0;1061.0;360.0;460.0;796.0;696.0;696.0 2 63.9983:c([c])([c][c])[O];79.0197:[c][c][c]c([c])[O];79.0524:[c]([c][c])[c][C][C];89.038:[c]1[c][c][c][c]c1[C];91.0544:[c]1[c][c][c][c]c1[C];93.0585:[C]1[C]c([c])[c]N=[C]1;94.0285:[C]1[C][c][c]N=C1[O];95.0368:[C]1[C][c][c]N=C1[O];96.0438:[C]1[C][c][c]N=C1[O];101.0387:[c]1[c][c][c][c]c1[C][C];103.0384:[c]1[c][c][c]c(c1[C])[N];103.0541:[c]1[c][c][c][c]c1[C][C];105.0708:[c]1[c][c][c][c]c1[C][C];107.0491:[c]1[c][c]c([c]c1[C])[O];108.0454:[c]1[c][c]c([c]c1[C])[O];109.0491:[C]1[C]c([c])[c]N=C1[O];112.0393:[C]([C])C(=N[c][c][O])[O];117.0588:[c]1[c][c][c]c(c1[C][C])[N];118.0652:[c]1[c][c][c]c(c1[C][C])[N];120.0447:[c]1[c][c]c(c(c1[C])[N])[O];121.0523:[c]1[c][c]c(c(c1[C])[N])[O];122.0231:[c][c][c]c([c]N=[C][O])[O];122.06:[c]1[c][c]c(c(c1[C])[N])[O];124.0388:[C]1[C][c]c([c][O])N=C1[O];126.055:[C]1[C][c]c([c][O])N=C1[O];134.063:[c]1[c][c]c(c(c1[C][C])[N])[O];136.0398:[c]1[c][c]c(c([c]1)N=[C][O])[O];136.0765:[c]1[c][c]c(c(c1[C][C])[N])[O];146.0608:[c]1[c][c][c]c2c1[C][C]C(=N2)[O];147.0638:[c]1[c][c][c]c2c1[C][C]C(=N2)[O];148.0396:[c]1[c][c]c(c([c]1)N=C([C])[O])[O];149.0472:[c]1[c][c]c(c([c]1)N=C([C])[O])[O];150.0488:[c]1[c][c]c(c([c]1)N=C([C])[O])[O] 163.063328528 CNP0075698 C9H9NO2 63.9983:[C4H2O-2H]+;79.0197:[C5H4O-H]+;79.0524:[C6H7]+;89.038:[C7H4]+H+;91.0544:[C7H4+2H]+H+;93.0585:[C6H4N+2H]+H+;94.0285:[C5H5NO-H]+;95.0368:[C5H5NO]+;96.0438:[C5H5NO]+H+;101.0387:[C8H6-H]+;103.0384:[C7H3N+H]+H+;103.0541:[C8H6]+H+;105.0708:[C8H6+2H]+H+;107.0491:[C7H6O]+H+;108.0454:[C7H6O+H]+H+;109.0491:[C6H6NO]+H+;112.0393:[C5H6NO2]+;117.0588:[C8H5N+H]+H+;118.0652:[C8H5N+2H]+H+;120.0447:[C7H6NO]+;121.0523:[C7H6NO]+H+;122.0231:[C6H5NO2-H]+;122.06:[C7H6NO+H]+H+;124.0388:[C6H6NO2]+;126.055:[C6H6NO2+H]+H+;134.063:[C8H8NO]+;136.0398:[C7H5NO2]+H+;136.0765:[C8H8NO+H]+H+;146.0608:[C9H7NO]+H+;147.0638:[C9H7NO+H]+H+;148.0396:[C8H7NO2-H]+;149.0472:[C8H7NO2]+;150.0488:[C8H7NO2]+H+ UHFFFAOYSA UDKMDIKMJWOSJP 1013.4650594414132 63.9983_48.3;79.0197_87.6;79.0524_39.3;89.038_58.4;91.0544_224.5;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;101.0387_44.9;103.0384_40.4;103.0541_62.9;105.0708_134.7;107.0491_57.2;108.0454_291.8;109.0491_35.9;112.0393_62.9;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 33 52 220 220_CNP0075698 0.9544608922293055
0.8767729904834547 InChI=1S/C9H9NO2/c11-7-9(6-10-12)8-4-2-1-3-5-8/h1-7,10,12H 1729.0;1529.0;448.0;960.0;1060.0;1446.0;1546.0;1572.0;753.0;653.0;853.0;1629.0;1546.0;1572.0;1224.0;570.0;670.0;1446.0;1546.0;1572.0;1224.0;1324.0;348.0;1324.0;448.0;222.0;322.0;1324.0;1224.0 2 63.9983:C(=[C])([C]=O)[c];79.0197:[c]([c])C(=[C])[C]=O;79.0524:[c]1[c][c][c][c][c]1;89.038:[c]1[c][c][c]c([c]1)[C];91.0544:[c]1[c][c][c]c([c]1)[C];94.0285:[c]([c])C(=[C][N])[C]=O;95.0368:[c]([c])C(=[C][N])[C]=O;96.0438:[c]([c])[c][C]=[C][N][O];101.0387:[c]1[c][c][c]c([c]1)[C]=[C];103.0541:[c]1[c][c][c]c([c]1)[C]=[C];105.0708:[c]1[c][c][c]c([c]1)[C]=[C];107.0491:[c]([c])c([c])C(=[C])[C]=O;108.0454:[c]([c])[c]C(=[C][N])[C]=O;109.0491:[c]([c])c([c])[C]=[C][N][O];112.0393:[c]([c])C(=[C][N][O])[C]=O;117.0588:[c]1[c][c][c]c([c]1)[C]=[C][N];118.0652:[c]1[c][c][c]c([c]1)[C]=[C][N];120.0447:[c]([c])c([c])C(=[C][N])[C]=O;121.0523:[c]([c])c([c])C(=[C][N])[C]=O;122.06:[c]([c])c([c][c])[C]=[C][N][O];124.0388:[c]([c])[c]C(=[C][N][O])[C]=O;126.055:[c]([c])[c]C(=[C][N][O])[C]=O;134.063:[c]1[c][c][c]c([c]1)[C]=[C][N][O];136.0398:[c]([c])c([c])C(=[C][N][O])[C]=O;136.0765:[c]1[c][c][c]c([c]1)[C]=[C][N][O];146.0608:[c]1[c][c][c]c([c]1)C(=[C][N])[C]=O;147.0638:[c]1[c][c][c]c([c]1)C(=[C][N])[C]=O;149.0472:[c]([c])c([c][c])C(=[C][N][O])[C]=O;150.0488:[c]([c])c([c][c])C(=[C][N][O])[C]=O 163.063328528 CNP0028719 C9H9NO2 63.9983:[C4H2O-2H]+;79.0197:[C5H3O]+;79.0524:[C6H5+H]+H+;89.038:[C7H5]+;91.0544:[C7H5+H]+H+;94.0285:[C5H3NO]+H+;95.0368:[C5H3NO+H]+H+;96.0438:[C5H5NO]+H+;101.0387:[C8H6-H]+;103.0541:[C8H6]+H+;105.0708:[C8H6+2H]+H+;107.0491:[C7H5O+H]+H+;108.0454:[C6H4NO+H]+H+;109.0491:[C6H6NO]+H+;112.0393:[C5H5NO2]+H+;117.0588:[C8H6N]+H+;118.0652:[C8H6N+H]+H+;120.0447:[C7H5NO]+H+;121.0523:[C7H5NO+H]+H+;122.06:[C7H7NO]+H+;124.0388:[C6H6NO2]+;126.055:[C6H6NO2+H]+H+;134.063:[C8H8NO]+;136.0398:[C7H7NO2-H]+;136.0765:[C8H8NO+H]+H+;146.0608:[C9H7NO]+H+;147.0638:[C9H7NO+H]+H+;149.0472:[C8H8NO2-H]+;150.0488:[C8H8NO2]+ UHFFFAOYSA SMIJNYOAPGHFBC 984.6502595700006 63.9983_48.3;79.0197_87.6;79.0524_39.3;89.038_58.4;91.0544_224.5;94.0285_55.0;95.0368_999.0;96.0438_179.6;101.0387_44.9;103.0541_62.9;105.0708_134.7;107.0491_57.2;108.0454_291.8;109.0491_35.9;112.0393_62.9;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;149.0472_583.7;150.0488_38.2 29 52 220 220_CNP0028719 0.9374971733679871
0.8763683577418444 InChI=1S/C9H9NO2/c1-6(11)8-4-3-5-9(10-8)7(2)12/h3-5H,1-2H3 1773.0;1573.0;796.0;1968.0;1325.0;1225.0;1225.0;1191.0;1574.0;896.0;1225.0;1772.0;348.0;348.0;1572.0;448.0;1224.0;1324.0;1191.0;896.0;2067.0;843.0;743.0;348.0;348.0;448.0 2 63.9983:[c]([c])[c][C]=O;79.0197:[c]([c][c])[c][C]=O;79.0524:[c]1[c][c][c]n[c]1;93.0585:[c][c][c]c([C][C])[n];94.0285:[c]([c])c(C([C])=O)[n];95.0368:[c]([c])c(C([C])=O)[n];96.0438:[c]([c])c(C([C])=O)[n];103.0384:[c]1[c][c]c([C][C])n[c]1;107.0491:[c]([c][c][c]C([C])=O)[c];108.0454:[c]1[c][c][c]nc1[C]=O;109.0491:[c][c][c]c(C([C])=O)[n];112.0393:C([C])([c]n[c][C]=O)=O;120.0447:[c]1[c][c]c(C([C])=O)n[c]1;121.0523:[c]1[c][c]c(C([C])=O)n[c]1;122.0231:C([C])([c]nc([c])[C]=O)=O;122.06:[c]1[c][c]c(C([C])=O)n[c]1;124.0388:C([C])([c]n[c]C([C])=O)=O;126.055:C([C])([c]n[c]C([C])=O)=O;134.063:[c]1[c][c]c(C([C])=O)nc1[C];136.0398:[c]1[c][c]c([C]=O)nc1[C]=O;136.0765:[C]([C])c([c])nc([c])C([C])=O;146.0608:[c]1[c][c]c(C([C])=O)nc1[C][C];147.0638:[c]1[c][c]c(C([C])=O)nc1[C][C];148.0396:[c]1[c][c]c(C([C])=O)nc1[C]=O;149.0472:[c]1[c][c]c(C([C])=O)nc1[C]=O;150.0488:[c]1[c][c]c(C([C])=O)nc1[C]=O 163.063328528 CNP0044968 C9H9NO2 63.9983:[C4H2O-2H]+;79.0197:[C5H3O]+;79.0524:[C5H3N+H]+H+;93.0585:[C6H6N]+H+;94.0285:[C5H5NO-H]+;95.0368:[C5H5NO]+;96.0438:[C5H5NO]+H+;103.0384:[C7H6N-H]+;107.0491:[C7H6O]+H+;108.0454:[C6H3NO+2H]+H+;109.0491:[C6H6NO]+H+;112.0393:[C5H3NO2+2H]+H+;120.0447:[C7H6NO]+;121.0523:[C7H6NO]+H+;122.0231:[C6H4NO2]+;122.06:[C7H6NO+H]+H+;124.0388:[C6H6NO2]+;126.055:[C6H6NO2+H]+H+;134.063:[C8H6NO+H]+H+;136.0398:[C7H3NO2+2H]+H+;136.0765:[C8H8NO+H]+H+;146.0608:[C9H9NO-H]+;147.0638:[C9H9NO]+;148.0396:[C8H6NO2]+;149.0472:[C8H6NO2]+H+;150.0488:[C8H6NO2+H]+H+ UHFFFAOYSA BEZVGIHGZPLGBL 984.1958412218288 63.9983_48.3;79.0197_87.6;79.0524_39.3;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;103.0384_40.4;107.0491_57.2;108.0454_291.8;109.0491_35.9;112.0393_62.9;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 26 52 220 220_CNP0044968 0.9412647492354279
0.8737512795494652 InChI=1S/C9H9NO2/c1-6-4-7-2-3-12-9(11)8(7)5-10-6/h4-5H,2-3H2,1H3 2296.0;2044.0;1244.0;1572.0;2122.0;1922.0;796.0;2196.0;2196.0;2296.0;1156.0;1945.0;1584.0;1684.0;1573.0;1451.0;808.0;708.0;808.0;1156.0;1156.0;1225.0;1672.0;708.0;708.0;708.0;820.0;720.0;348.0;348.0;448.0 2 54.9904:C([c])(=O)[O];79.0197:[C][C][c][c][C]=O;79.0524:[c]1[c][c][c][c]n1;85.0295:[C]([C])OC([c])=O;89.038:[c]([C])[c]c([C])[c][c];91.0544:[c]([C])[c]c([C])[c][c];93.0585:c1([C])[c][c][c][c]n1;94.0285:[c]([C])n[c][c][C]=O;95.0368:[c]([C])n[c][c][C]=O;96.0438:[c]([C])n[c][c][C]=O;103.0384:[C][C]c1[c][c]n[c][c]1;107.0491:[C][C]c([c])c([c])[C]=O;108.0454:c([C])([c])n[c][c][C]=O;109.0491:c([C])([c])n[c][c][C]=O;112.0393:[C]([C])OC([c][c][n])=O;117.0588:c1([C])[c]c([C])c([c]n1)[C];118.0652:[C][C]c1[c]c([C])n[c][c]1;120.0447:c1([C])[c][c]c([c]n1)[C]=O;121.0523:c1([C])[c][c]c([c]n1)[C]=O;122.0231:[c]1[c][c]c([c]n1)C(=O)[O];122.06:[C]([C]c1[c][c]n[c][c]1)[O];124.0388:[C]1[C][c]c([c][n])C(=O)O1;126.055:[c]([C])n[c][c]C(=O)O[C];134.063:c1([C])[c]c([C])c([c]n1)[C]=O;136.0398:c1([C])[c][c]c([c]n1)C(=O)[O];136.0765:[C]([C]c1[c]c([C])n[c][c]1)[O];146.0608:[C][C]c1[c]c([C])n[c]c1[C]=O;147.0638:[C][C]c1[c]c([C])n[c]c1[C]=O;148.0396:[C]1[C]c2[c][c]n[c]c2C(=O)O1;149.0472:[C]1[C]c2[c][c]n[c]c2C(=O)O1;150.0488:[C]1[C]c2[c][c]n[c]c2C(=O)O1 163.063328528 CNP0251579 C9H9NO2 54.9904:[C2O2-H]+;79.0197:[C5H4O-H]+;79.0524:[C5H2N+2H]+H+;85.0295:[C4H4O2]+H+;89.038:[C7H7-2H]+;91.0544:[C7H7]+;93.0585:[C6H5N+H]+H+;94.0285:[C5H4NO]+;95.0368:[C5H4NO]+H+;96.0438:[C5H4NO+H]+H+;103.0384:[C7H6N-H]+;107.0491:[C7H6O]+H+;108.0454:[C6H5NO]+H+;109.0491:[C6H5NO+H]+H+;112.0393:[C5H5NO2]+H+;117.0588:[C8H7N]+;118.0652:[C8H9N-H]+;120.0447:[C7H5NO]+H+;121.0523:[C7H5NO+H]+H+;122.0231:[C6H2NO2+H]+H+;122.06:[C7H6NO+H]+H+;124.0388:[C6H5NO2]+H+;126.055:[C6H6NO2+H]+H+;134.063:[C8H7NO]+H+;136.0398:[C7H5NO2]+H+;136.0765:[C8H9NO]+H+;146.0608:[C9H9NO-H]+;147.0638:[C9H9NO]+;148.0396:[C8H6NO2]+;149.0472:[C8H6NO2]+H+;150.0488:[C8H6NO2+H]+H+ UHFFFAOYSA KFJQLAOTTSPBMT 981.2567603543624 54.9904_37.0;79.0197_87.6;79.0524_39.3;85.0295_47.1;89.038_58.4;91.0544_224.5;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;103.0384_40.4;107.0491_57.2;108.0454_291.8;109.0491_35.9;112.0393_62.9;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 31 52 220 220_CNP0251579 0.9383718142680882
0.873318923012902 InChI=1S/C9H9NO2/c1-2-9(11)7-5-3-4-6-8(7)10-12/h3-6H,2H2,1H3 1772.0;1572.0;853.0;2067.0;1155.0;1224.0;1224.0;1324.0;2167.0;1967.0;853.0;448.0;1831.0;1224.0;1048.0;1055.0;1155.0;1572.0;1831.0;1224.0;1324.0;305.0;448.0;1931.0;707.0;607.0;348.0;348.0;448.0 2 63.9983:[c]([c])[c][C]=O;79.0197:[c][c][c][c][C]=O;79.0524:[c]1[c][c][c][c][c]1;91.0544:[C]([C])[C][c][c][c][c];93.0585:[c]1[c][c][c]c([c]1)[N];94.0285:[c]([c][c])[c][c]N=O;95.0368:[c]([c][c])[c][c]N=O;96.0438:[c]([c][c])[c][c]N=O;103.0541:[C]([C])[C][c][c][c][c][c];105.0708:[C]([C])[C][c][c][c][c][c];107.0491:[c]1[c][c]c([c][c]1)[C]=O;108.0454:[c]1[c][c][c]c([c]1)N=O;109.0491:[C]([C])C(c([c])[c][N])=O;112.0393:[C]([C])C([c][c]N=O)=O;117.0588:[C]([C])[C]c1[c][c][c][c][c]1;120.0447:[c]1[c][c]c(c([c]1)[N])[C]=O;121.0523:[c]1[c][c]c(c([c]1)[N])[C]=O;122.0231:[c]([c])c([c]C([C])=O)N=O;122.06:[C]([C])C([c]c([c][c])[N])=O;124.0388:[C]([C])C(c([c])[c]N=O)=O;126.055:[C]([C])C(c([c])[c]N=O)=O;134.063:[C]([C])C(c1[c][c][c][c][c]1)=O;136.0398:[c]1[c][c]c(c([c]1)N=O)[C]=O;136.0765:[C]([C])C(c([c])c([c][c])[N])=O;146.0608:[C]([C])C(c1[c][c][c][c]c1[N])=O;147.0638:[C]([C])C(c1[c][c][c][c]c1[N])=O;148.0396:[c]1[c][c]c(c([c]1)N=O)C([C])=O;149.0472:[c]1[c][c]c(c([c]1)N=O)C([C])=O;150.0488:[c]1[c][c]c(c([c]1)N=O)C([C])=O 163.063328528 CNP0029556 C9H9NO2 63.9983:[C4H2O-2H]+;79.0197:[C5H3O]+;79.0524:[C6H4+2H]+H+;91.0544:[C7H8-H]+;93.0585:[C6H4N+2H]+H+;94.0285:[C5H4NO]+;95.0368:[C5H4NO]+H+;96.0438:[C5H4NO+H]+H+;103.0541:[C8H9-2H]+;105.0708:[C8H9]+;107.0491:[C7H4O+2H]+H+;108.0454:[C6H4NO+H]+H+;109.0491:[C6H6NO]+H+;112.0393:[C5H5NO2]+H+;117.0588:[C9H9]+;120.0447:[C7H4NO+H]+H+;121.0523:[C7H4NO+2H]+H+;122.0231:[C6H4NO2]+;122.06:[C7H7NO]+H+;124.0388:[C6H6NO2]+;126.055:[C6H6NO2+H]+H+;134.063:[C9H9O]+H+;136.0398:[C7H4NO2+H]+H+;136.0765:[C8H8NO+H]+H+;146.0608:[C9H9NO-H]+;147.0638:[C9H9NO]+;148.0396:[C8H6NO2]+;149.0472:[C8H6NO2]+H+;150.0488:[C8H6NO2+H]+H+ UHFFFAOYSA IIFWTJATQRKFCB 980.771207103322 63.9983_48.3;79.0197_87.6;79.0524_39.3;91.0544_224.5;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;103.0541_62.9;105.0708_134.7;107.0491_57.2;108.0454_291.8;109.0491_35.9;112.0393_62.9;117.0588_123.5;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 29 52 220 220_CNP0029556 0.938635286003984
0.8657771943047219 InChI=1S/C9H9NO2/c11-9-10-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11) 2032.0;448.0;2142.0;808.0;708.0;1989.0;1584.0;1684.0;1784.0;2397.0;765.0;665.0;708.0;808.0;1784.0;1224.0;1073.0;973.0;1584.0;1684.0;1977.0;1784.0;1224.0;1324.0;973.0;1324.0;1073.0;360.0;460.0;753.0;653.0;653.0 2 79.0197:[c]([c])c([c])[C][O];79.0524:[c]1[c][c][c][c][c]1;85.0295:[C]([C])([c])O[C][O];89.038:[c]1[c][c][c]c([c]1)[C];91.0544:[c]1[c][c][c]c([c]1)[C];93.0585:[c]([c])c([c][c])[C][C];94.0285:[c]([c])[C]1[C]N=[C]O1;95.0368:[c]([c])[C]1[C]N=[C]O1;96.0438:[c]([c])[C]1[C]N=[C]O1;103.0384:[c]([c])c([c][c])[C][C][N];103.0541:[c]1[c][c][c]c([c]1)[C][C];105.0708:[c]1[c][c][c]c([c]1)[C][C];107.0491:[c]1[c][c][c]c([c]1)[C][O];108.0454:[c]1[c][c][c]c([c]1)[C][O];109.0491:[c]([c])[c][C]1[C]N=[C]O1;112.0393:[c]([c])[C]1[C]N=C([O])O1;117.0588:[c]1[c][c][c]c([c]1)[C][C][N];118.0652:[c]1[c][c][c]c([c]1)[C][C][N];120.0447:[c]([c])c([c])[C]1[C]N=[C]O1;121.0523:[c]([c])c([c])[C]1[C]N=[C]O1;122.0231:[c]([c])c([c])[C]OC(=[N])[O];122.06:[c]([c])c([c])[C]1[C]N=[C]O1;124.0388:[c]([c])[c][C]1[C]N=C([O])O1;126.055:[c]([c])[c][C]1[C]N=C([O])O1;134.063:[c]1[c][c][c]c([c]1)[C]([C][N])[O];136.0398:[c]([c])c([c])[C]1[C]N=C([O])O1;136.0765:[c]1[c][c][c]c([c]1)[C]([C][N])[O];146.0608:[c]1[c][c][c]c([c]1)[C]2[C]N=[C]O2;147.0638:[c]1[c][c][c]c([c]1)[C]2[C]N=[C]O2;148.0396:[c]1[c][c][c]c([c]1)[C]OC(=[N])[O];149.0472:[c]1[c][c][c]c([c]1)[C]OC(=[N])[O];150.0488:[c]1[c][c][c]c([c]1)[C]OC(=[N])[O] 163.063328528 CNP0207381 C9H9NO2 79.0197:[C5H4O-H]+;79.0524:[C6H5+H]+H+;85.0295:[C4H4O2]+H+;89.038:[C7H6-H]+;91.0544:[C7H6]+H+;93.0585:[C7H7+H]+H+;94.0285:[C5H3NO]+H+;95.0368:[C5H3NO+H]+H+;96.0438:[C5H3NO+2H]+H+;103.0384:[C7H7N-2H]+;103.0541:[C8H8-H]+;105.0708:[C8H8]+H+;107.0491:[C7H6O]+H+;108.0454:[C7H6O+H]+H+;109.0491:[C6H4NO+2H]+H+;112.0393:[C5H5NO2]+H+;117.0588:[C8H8N-H]+;118.0652:[C8H8N]+;120.0447:[C7H5NO]+H+;121.0523:[C7H5NO+H]+H+;122.0231:[C6H5NO2-H]+;122.06:[C7H5NO+2H]+H+;124.0388:[C6H6NO2]+;126.055:[C6H6NO2+H]+H+;134.063:[C8H8NO]+;136.0398:[C7H7NO2-H]+;136.0765:[C8H8NO+H]+H+;146.0608:[C9H7NO]+H+;147.0638:[C9H7NO+H]+H+;148.0396:[C8H7NO2-H]+;149.0472:[C8H7NO2]+;150.0488:[C8H7NO2]+H+ UHFFFAOYSA ARILQDNHZGKJBK 972.3015516614712 79.0197_87.6;79.0524_39.3;85.0295_47.1;89.038_58.4;91.0544_224.5;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;103.0384_40.4;103.0541_62.9;105.0708_134.7;107.0491_57.2;108.0454_291.8;109.0491_35.9;112.0393_62.9;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 32 52 220 220_CNP0207381 0.9326155238969012
0.8528985122314112 InChI=1S/C9H9NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-6H,1H3,(H,10,12) 448.0;753.0;405.0;1224.0;1324.0;305.0;1191.0;1324.0;1572.0;2067.0;1572.0;1672.0;843.0;743.0;1191.0;348.0;348.0;448.0;1572.0;1672.0;1224.0;348.0;348.0;1572.0 2 54.9904:[C]([C]=O)=O;79.0524:[c]1[c][c][c][c][c]1;93.0585:[c]1[c][c][c]c([c]1)[N];94.0285:[c]([c])c([c])[N][C]=O;95.0368:[c]([c])c([c])[N][C]=O;96.0438:[c]([c])c([c])[N][C]=O;103.0384:[c]1[c][c][c]c([c]1)[N][C];108.0454:[c]([c])c([c][c])[N][C]=O;109.0491:[c]([c])c([c][c])[N][C]=O;112.0393:C([C])(C([N][c][c])=O)=O;120.0447:[c]1[c][c][c]c([c]1)[N][C]=O;121.0523:[c]1[c][c][c]c([c]1)[N][C]=O;122.0231:[c]([c])c([c])[N]C([C]=O)=O;122.06:[c]1[c][c][c]c([c]1)[N][C]=O;124.0388:[c]([c])[c][N]C(C([C])=O)=O;126.055:[c]([c])[c][N]C(C([C])=O)=O;134.063:[c]1[c][c][c]c([c]1)[N]C([C])=O;136.0398:[c]([c])c([c])[N]C(C([C])=O)=O;136.0765:[c]([c])c([c][c])[N]C([C][C])=O;146.0608:[c]1[c][c][c]c([c]1)[N]C([C][C])=O;147.0638:[c]1[c][c][c]c([c]1)[N]C([C][C])=O;148.0396:[c]1[c][c][c]c([c]1)[N]C([C]=O)=O;149.0472:[c]1[c][c][c]c([c]1)[N]C([C]=O)=O;150.0488:[c]1[c][c][c]c([c]1)[N]C([C]=O)=O 163.063328528 CNP0033092 C9H9NO2 54.9904:[C2O2-H]+;79.0524:[C6H5+H]+H+;93.0585:[C6H6N]+H+;94.0285:[C5H4NO]+;95.0368:[C5H4NO]+H+;96.0438:[C5H4NO+H]+H+;103.0384:[C7H6N-H]+;108.0454:[C6H5NO]+H+;109.0491:[C6H5NO+H]+H+;112.0393:[C5H5NO2]+H+;120.0447:[C7H6NO]+;121.0523:[C7H6NO]+H+;122.0231:[C6H4NO2]+;122.06:[C7H6NO+H]+H+;124.0388:[C6H6NO2]+;126.055:[C6H6NO2+H]+H+;134.063:[C8H6NO+H]+H+;136.0398:[C7H7NO2-H]+;136.0765:[C8H8NO+H]+H+;146.0608:[C9H9NO-H]+;147.0638:[C9H9NO]+;148.0396:[C8H6NO2]+;149.0472:[C8H6NO2]+H+;150.0488:[C8H6NO2+H]+H+ UHFFFAOYSA VOKLUGVCKPXDJE 957.8382894669862 54.9904_37.0;79.0524_39.3;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;103.0384_40.4;108.0454_291.8;109.0491_35.9;112.0393_62.9;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 24 52 220 220_CNP0033092 0.925838493389016
0.8498804332761003 InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12) 1529.0;2141.0;753.0;653.0;753.0;1584.0;1684.0;1784.0;1158.0;1044.0;958.0;1058.0;1684.0;1784.0;1224.0;348.0;348.0;1584.0;1684.0;2020.0;1784.0;1224.0;1324.0;1256.0;1324.0;1639.0;360.0;460.0;796.0;696.0;696.0 2 79.0524:[c]([c][c])[c][c][N];85.0295:[c][C][C]C(=O)[O];89.038:[C]([C])(C(=O)[O])[N];91.0544:[c]1[c][c]c([C])[c][c]1;93.0585:[c]1[c][c][c]c([c]1)[N];94.0285:[c]1[C][C]([C]=O)[N][c]1;95.0368:[c]1[C][C]([C]=O)[N][c]1;96.0438:[c]1[C][C]([C]=O)[N][c]1;101.0387:[c]1[c][c]c([C][C])[c][c]1;103.0384:[c]1[c][c][c]c([c]1)[N][C];103.0541:[c]1[c][c]c([C][C])[c][c]1;105.0708:[c]1[c][c]c([C][C])[c][c]1;108.0454:c1([c])[C][C]([C]=O)[N][c]1;109.0491:c1([c])[C][C]([C]=O)[N][c]1;112.0393:[c]1[C][C](C(=O)[O])[N][c]1;117.0588:[c]1[c][c]c2[C][C][N]c2[c]1;118.0652:[c]1[c][c]c2[C][C][N]c2[c]1;120.0447:[c]([c])c1[c][C][C]([C]=O)[N]1;121.0523:[c]([c])c1[c][C][C]([C]=O)[N]1;122.0231:[c]([c])c([c])[N][C]C(=O)[O];122.06:[c]([c])c1[c][C][C]([C]=O)[N]1;124.0388:c1([c])[C][C](C(=O)[O])[N][c]1;126.055:c1([c])[C][C](C(=O)[O])[N][c]1;134.063:[c]1[c][c][c]c([c]1)[N][C][C]=O;136.0398:[c]([c])c1[c][C][C](C(=O)[O])[N]1;136.0765:[c]1[c][c][c]c([c]1)[N][C][C][O];146.0608:[c]1[c][c]c2[C][C]([C]=O)[N]c2[c]1;147.0638:[c]1[c][c]c2[C][C]([C]=O)[N]c2[c]1;148.0396:[c]1[c][c][c]c([c]1)[N][C]C(=O)[O];149.0472:[c]1[c][c][c]c([c]1)[N][C]C(=O)[O];150.0488:[c]1[c][c][c]c([c]1)[N][C]C(=O)[O] 163.063328528 CNP0087377 C9H9NO2 79.0524:[C5H5N]+;85.0295:[C4H4O2]+H+;89.038:[C3H5NO2+H]+H+;91.0544:[C7H6]+H+;93.0585:[C6H5N+H]+H+;94.0285:[C5H3NO]+H+;95.0368:[C5H3NO+H]+H+;96.0438:[C5H3NO+2H]+H+;101.0387:[C8H7-2H]+;103.0384:[C7H5N]+;103.0541:[C8H7]+;105.0708:[C8H7+H]+H+;108.0454:[C6H4NO+H]+H+;109.0491:[C6H4NO+2H]+H+;112.0393:[C5H5NO2]+H+;117.0588:[C8H7N]+;118.0652:[C8H7N]+H+;120.0447:[C7H5NO]+H+;121.0523:[C7H5NO+H]+H+;122.0231:[C6H5NO2-H]+;122.06:[C7H5NO+2H]+H+;124.0388:[C6H6NO2]+;126.055:[C6H6NO2+H]+H+;134.063:[C8H5NO+2H]+H+;136.0398:[C7H7NO2-H]+;136.0765:[C8H7NO+2H]+H+;146.0608:[C9H7NO]+H+;147.0638:[C9H7NO+H]+H+;148.0396:[C8H7NO2-H]+;149.0472:[C8H7NO2]+;150.0488:[C8H7NO2]+H+ UHFFFAOYSA QNRXNRGSOJZINA 954.4488691050392 79.0524_39.3;85.0295_47.1;89.038_58.4;91.0544_224.5;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;101.0387_44.9;103.0384_40.4;103.0541_62.9;105.0708_134.7;108.0454_291.8;109.0491_35.9;112.0393_62.9;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 31 52 220 220_CNP0087377 0.9264019538838314
0.8464726637035965 InChI=1S/C9H9NO2/c1-12-9-4-8(11)7-5-10-3-2-6(7)9/h2-3,5,9H,4H2,1H3 2020.0;1584.0;796.0;796.0;1572.0;1672.0;1573.0;1056.0;1785.0;1156.0;1256.0;1203.0;1303.0;696.0;696.0;1585.0;696.0;1673.0;1573.0;796.0;1156.0;696.0;843.0;743.0;360.0;360.0;460.0 2 63.9983:[c]([c])[c][C]=O;79.0197:[c]1[c][C][C]C1=O;79.0524:[c]1[c][c][c][c]n1;85.0295:[C]([C][C]O[C])=O;94.0285:[c]([c])n[c][c][C]=O;95.0368:[c]([c])n[c][c][C]=O;96.0438:[c]([c][c][C]O[C])[n];103.0384:[c]1[c]c([c][c]n1)[C][C];107.0491:c1([c])c([c])C([C][C]1)=O;108.0454:[c]1[c]c([c][c]n1)[C][O];109.0491:[c]1[c]c([c][c]n1)[C][O];117.0588:[c]1[c]c2c([c]n1)[C][C][C]2;118.0652:[c]1[c]c2c([c]n1)[C][C][C]2;120.0447:[c]1[c][c]c([c]n1)C([C])=O;121.0523:[c]1[c]c([c][c]n1)[C]O[C];122.0231:c1([c][n])[c][C]([C]C1=O)[O];122.06:[c]1[c]c([c][c]n1)[C]O[C];124.0388:[c]([c][n])C([C][C]O[C])=O;126.055:[c]([c][n])C([C][C]O[C])=O;134.063:[c]1[c]c([c][c]n1)[C]([C])O[C];136.0398:[c]1[c]c(c([c]n1)[C]=O)[C][O];136.0765:[c]1[c]c([c][c]n1)[C]([C])O[C];146.0608:[c]1[c]c2c([c]n1)[C][C][C]2O[C];147.0638:[c]1[c]c2c([c]n1)[C][C][C]2O[C];148.0396:[c]1[c]c2c([c]n1)C([C][C]2[O])=O;149.0472:[c]1[c]c2c([c]n1)C([C][C]2[O])=O;150.0488:[c]1[c]c2c([c]n1)C([C][C]2[O])=O 163.063328528 CNP0121639 C9H9NO2 63.9983:[C4HO-H]+;79.0197:[C5H2O]+H+;79.0524:[C5H3N+H]+H+;85.0295:[C4H6O2-H]+;94.0285:[C5H3NO]+H+;95.0368:[C5H3NO+H]+H+;96.0438:[C5H6NO]+;103.0384:[C7H5N]+;107.0491:[C7H4O+2H]+H+;108.0454:[C6H4NO+H]+H+;109.0491:[C6H4NO+2H]+H+;117.0588:[C8H5N+H]+H+;118.0652:[C8H5N+2H]+H+;120.0447:[C7H5NO]+H+;121.0523:[C7H7NO]+;122.0231:[C6H4NO2]+;122.06:[C7H7NO]+H+;124.0388:[C6H7NO2-H]+;126.055:[C6H7NO2]+H+;134.063:[C8H9NO-H]+;136.0398:[C7H4NO2+H]+H+;136.0765:[C8H9NO]+H+;146.0608:[C9H9NO-H]+;147.0638:[C9H9NO]+;148.0396:[C8H6NO2]+;149.0472:[C8H6NO2]+H+;150.0488:[C8H6NO2+H]+H+ UHFFFAOYSA WCSZBELATTZMCM 950.6218109833352 63.9983_48.3;79.0197_87.6;79.0524_39.3;85.0295_47.1;94.0285_55.0;95.0368_999.0;96.0438_179.6;103.0384_40.4;107.0491_57.2;108.0454_291.8;109.0491_35.9;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 27 52 220 220_CNP0121639 0.9283027161452725
0.8431930278469562 InChI=1S/C9H9NO2/c1-3-7-4-8(6-10-5-7)9(11)12-2/h3-6H,1H2,2H3 1684.0;1685.0;2168.0;796.0;1224.0;1674.0;1574.0;1160.0;1684.0;1784.0;1967.0;448.0;1785.0;1967.0;1967.0;1224.0;1203.0;1303.0;1091.0;1091.0;708.0;1191.0;908.0;1324.0;1203.0;348.0;1555.0;843.0;743.0;360.0;360.0;460.0 2 54.9904:C([c])(=O)[O];63.9983:c([c])([c])[C]=O;79.0197:c([c])([c])[C]O[C];79.0524:[c]1[c][c][c]n[c]1;85.0295:[c]([c])C(=O)O[C];89.038:[C](=[C])c([c][c][c])[c];91.0544:[C](=[C])c([c][c][c])[c];93.0585:c1([C])[c][c][c]n[c]1;94.0285:c([c])([c]n[c])[C]=O;95.0368:c([c])([c]n[c])[C]=O;96.0438:[c]([c]n[c])[C]O[C];103.0384:[C](=[C])c1[c][c][c]n[c]1;107.0491:[C](=[C])[c][c]c([c])[C]=O;108.0454:c([c])([c]n[c])[C]O[C];109.0491:c([c])([c]n[c])[C]O[C];112.0393:[c]([c]n[c])C(=O)O[C];117.0588:[C](=[C])c1[c]c([c]n[c]1)[C];118.0652:[C](=[C])c1[c]c([c]n[c]1)[C];120.0447:[c]1[c]c([c]n[c]1)[C]O[C];121.0523:[c]1[c]c([c]n[c]1)[C]O[C];122.0231:[c]1[c]c([c]n[c]1)C(=O)[O];122.06:[c]1[c]c([c]n[c]1)[C]O[C];124.0388:[c]1[c]c([c]n[c]1)C(=O)[O];126.055:c([c])([c]n[c])C(=O)O[C];134.063:[C](=[C])c1[c]c([c]n[c]1)[C][O];136.0398:[c]1[c]c([c]n[c]1)C(=O)O[C];136.0765:c1([C])[c]c([c]n[c]1)[C]O[C];146.0608:[C](=[C])c1[c]c([c]n[c]1)[C]O[C];147.0638:[C](=[C])c1[c]c([c]n[c]1)[C]O[C];148.0396:[C](=[C])c1[c]c([c]n[c]1)C(=O)[O];149.0472:[C](=[C])c1[c]c([c]n[c]1)C(=O)[O];150.0488:[C](=[C])c1[c]c([c]n[c]1)C(=O)[O] 163.063328528 CNP0167440 C9H9NO2 54.9904:[C2O2-H]+;63.9983:[C4HO-H]+;79.0197:[C5H5O-2H]+;79.0524:[C5H3N+H]+H+;85.0295:[C4H4O2]+H+;89.038:[C7H6-H]+;91.0544:[C7H6]+H+;93.0585:[C6H4N+2H]+H+;94.0285:[C5H2NO+H]+H+;95.0368:[C5H2NO+2H]+H+;96.0438:[C5H5NO]+H+;103.0384:[C7H6N-H]+;107.0491:[C7H4O+2H]+H+;108.0454:[C6H6NO]+;109.0491:[C6H6NO]+H+;112.0393:[C5H5NO2]+H+;117.0588:[C8H5N+H]+H+;118.0652:[C8H5N+2H]+H+;120.0447:[C7H6NO]+;121.0523:[C7H6NO]+H+;122.0231:[C6H3NO2]+H+;122.06:[C7H6NO+H]+H+;124.0388:[C6H3NO2+2H]+H+;126.055:[C6H6NO2+H]+H+;134.063:[C8H6NO+H]+H+;136.0398:[C7H6NO2]+;136.0765:[C8H7NO+2H]+H+;146.0608:[C9H9NO-H]+;147.0638:[C9H9NO]+;148.0396:[C8H6NO2]+;149.0472:[C8H6NO2]+H+;150.0488:[C8H6NO2+H]+H+ UHFFFAOYSA UAVVZJIMFHIEJV 946.9386520213382 54.9904_37.0;63.9983_48.3;79.0197_87.6;79.0524_39.3;85.0295_47.1;89.038_58.4;91.0544_224.5;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;103.0384_40.4;107.0491_57.2;108.0454_291.8;109.0491_35.9;112.0393_62.9;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 32 52 220 220_CNP0167440 0.9230068336650263
0.832804968744488 InChI=1S/C9H9NO2/c11-5-6-3-9(12)7-1-2-10-4-8(6)7/h1-2,4,6,11H,3,5H2 2020.0;1572.0;796.0;796.0;1572.0;1672.0;1572.0;1056.0;1673.0;1572.0;1572.0;1056.0;1056.0;696.0;696.0;696.0;1673.0;1573.0;796.0;1325.0;696.0;360.0;460.0;796.0;696.0;696.0 2 63.9983:c([c])([c])[C]=O;79.0197:[C]1[C]C([c][c]1)=O;79.0524:[c]1[c][c][c][c]n1;85.0295:[C]([C][C]=O)[C][O];94.0285:[c]([c][c][C]=O)n[c];95.0368:[C]([C][O])[c][c]n[c];96.0438:[C]([C][O])[c][c]n[c];103.0384:[c]1[c][c]c([c]n1)[C][C];107.0491:[c][c]c1[c][C][C]C1=O;108.0454:[c]([c][c]C([C])=O)n[c];109.0491:[c]([c])n[c][c][C][C][O];117.0588:[c]1[c][c]c([c]n1)[C]([C])[C];118.0652:[c]1[c][c]c([c]n1)[C]([C])[C];120.0447:[c]1[c]c([c][c]n1)C([C])=O;121.0523:[c]1[c][c]c([c]n1)[C][C][O];122.06:[c]1[c][c]c([c]n1)[C][C][O];124.0388:[C]([C][C]=O)([C][O])[c][c][n];126.055:[C]([C][C]=O)([C][O])[c][c][n];134.063:[c]1[c][c]c([c]n1)[C]([C])[C][O];136.0398:[C]1([C]C([c]c1[c][n])=O)[C][O];136.0765:[c]1[c][c]c([c]n1)[C]([C])[C][O];146.0608:[c]1[c]c2c([c]n1)[C]([C]C2=O)[C];147.0638:[c]1[c]c2c([c]n1)[C]([C]C2=O)[C];148.0396:[c]1[c]c(c([c]n1)[C][C][O])[C]=O;149.0472:[c]1[c]c(c([c]n1)[C][C][O])[C]=O;150.0488:[c]1[c]c(c([c]n1)[C][C][O])[C]=O 163.063328528 CNP0075844 C9H9NO2 63.9983:[C4HO-H]+;79.0197:[C5H3O]+;79.0524:[C5H3N+H]+H+;85.0295:[C4H6O2-H]+;94.0285:[C5H3NO]+H+;95.0368:[C5H6NO-H]+;96.0438:[C5H6NO]+;103.0384:[C7H5N]+;107.0491:[C7H5O+H]+H+;108.0454:[C6H5NO]+H+;109.0491:[C6H7NO]+;117.0588:[C8H7N]+;118.0652:[C8H7N]+H+;120.0447:[C7H5NO]+H+;121.0523:[C7H7NO]+;122.06:[C7H7NO]+H+;124.0388:[C6H7NO2-H]+;126.055:[C6H7NO2]+H+;134.063:[C8H9NO-H]+;136.0398:[C7H7NO2-H]+;136.0765:[C8H9NO]+H+;146.0608:[C9H7NO]+H+;147.0638:[C9H7NO+H]+H+;148.0396:[C8H7NO2-H]+;149.0472:[C8H7NO2]+;150.0488:[C8H7NO2]+H+ UHFFFAOYSA YLOSNNINPTVGRE 935.2724565491968 63.9983_48.3;79.0197_87.6;79.0524_39.3;85.0295_47.1;94.0285_55.0;95.0368_999.0;96.0438_179.6;103.0384_40.4;107.0491_57.2;108.0454_291.8;109.0491_35.9;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 26 52 220 220_CNP0075844 0.9214830637679196
0.8208173184649176 InChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3 448.0;712.0;612.0;1629.0;1931.0;1831.0;1831.0;753.0;653.0;853.0;1831.0;1831.0;1224.0;305.0;1931.0;1831.0;1572.0;1831.0;1224.0;1324.0;1055.0;1324.0;1931.0;707.0;607.0;348.0;348.0;448.0 2 79.0524:[c]1[c][c][c][c][c]1;89.038:[c]1[c][c][c]c([c]1)[C];91.0544:[c]1[c][c][c]c([c]1)[C];93.0585:[c]([c])c([c])[C]=[C][C];94.0285:C([C])(=[C][c][c])N=O;95.0368:C([C])(=[C][c][c])N=O;96.0438:C([C])(=[C][c][c])N=O;101.0387:[c]1[c][c][c]c([c]1)[C]=[C];103.0541:[c]1[c][c][c]c([c]1)[C]=[C];105.0708:[c]1[c][c][c]c([c]1)[C]=[C];108.0454:[c]([c])[c][C]=C([C])N=O;109.0491:[c]([c])[c][C]=C([C])N=O;112.0393:C([C])(=[C][c][c])N(=O)=O;117.0588:[c]1[c][c][c]c([c]1)[C]=[C][C];120.0447:[c]([c])c([c])[C]=C([C])N=O;121.0523:[c]([c])c([c])[C]=C([C])N=O;122.0231:[c]([c])c([c])[C]=[C]N(=O)=O;122.06:[c]([c])c([c])[C]=C([C])N=O;124.0388:[c]([c])[c][C]=C([C])N(=O)=O;126.055:[c]([c])[c][C]=C([C])N(=O)=O;134.063:[c]1[c][c][c]c([c]1)[C]=[C]N=O;136.0398:[c]([c])c([c])[C]=C([C])N(=O)=O;136.0765:[c]([c])c([c][c])[C]=C([C])N=O;146.0608:[c]1[c][c][c]c([c]1)[C]=C([C])N=O;147.0638:[c]1[c][c][c]c([c]1)[C]=C([C])N=O;148.0396:[c]1[c][c][c]c([c]1)[C]=[C]N(=O)=O;149.0472:[c]1[c][c][c]c([c]1)[C]=[C]N(=O)=O;150.0488:[c]1[c][c][c]c([c]1)[C]=[C]N(=O)=O 163.063328528 CNP0071475 C9H9NO2 79.0524:[C6H5+H]+H+;89.038:[C7H6-H]+;91.0544:[C7H6]+H+;93.0585:[C7H7+H]+H+;94.0285:[C5H5NO-H]+;95.0368:[C5H5NO]+;96.0438:[C5H5NO]+H+;101.0387:[C8H6-H]+;103.0541:[C8H6]+H+;105.0708:[C8H6+2H]+H+;108.0454:[C6H6NO]+;109.0491:[C6H6NO]+H+;112.0393:[C5H5NO2]+H+;117.0588:[C9H9]+;120.0447:[C7H7NO-H]+;121.0523:[C7H7NO]+;122.0231:[C6H4NO2]+;122.06:[C7H7NO]+H+;124.0388:[C6H6NO2]+;126.055:[C6H6NO2+H]+H+;134.063:[C8H6NO+H]+H+;136.0398:[C7H7NO2-H]+;136.0765:[C8H8NO+H]+H+;146.0608:[C9H9NO-H]+;147.0638:[C9H9NO]+;148.0396:[C8H6NO2]+;149.0472:[C8H6NO2]+H+;150.0488:[C8H6NO2+H]+H+ UHFFFAOYSA WGSVFWFSJDAYBM 921.8098578063856 79.0524_39.3;89.038_58.4;91.0544_224.5;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;101.0387_44.9;103.0541_62.9;105.0708_134.7;108.0454_291.8;109.0491_35.9;112.0393_62.9;117.0588_123.5;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 28 52 220 220_CNP0071475 0.9093415353589376
0.8105367821504571 InChI=1S/C9H9NO2/c1-12-9-4-6-2-3-10-7(6)5-8(9)11/h2-5,10-11H,1H3 1784.0;1784.0;1684.0;1224.0;1224.0;1324.0;1936.0;1836.0;1836.0;1584.0;1785.0;1224.0;1324.0;1837.0;1224.0;1224.0;1585.0;1224.0;1685.0;1837.0;920.0;1325.0;1324.0;360.0;460.0;360.0;360.0;460.0 2 54.9904:[c]([c][O])[O];63.9983:c([c])([c][c])[O];79.0197:[c]([c])c([c])O[C];79.0524:[c]1[c][c]c([c])n1;85.0295:c([c])([c][O])O[C];93.0585:[c]1[c]c([c])c([c])n1;94.0285:[c]([c])n[c][c][c][O];95.0368:[c]([c])n[c][c][c][O];96.0438:[c]([c])n[c][c][c][O];103.0384:[c]1[c]c([c][c])c([c])n1;107.0491:[c]1[c]c([c][c][c]1)O[C];108.0454:[c]1[c][c]c([c][c][O])n1;109.0491:[c]1[c][c]c([c][c][O])n1;112.0393:[c]([c]c([c]O[C])[O])[n];120.0447:[c]1[c]c([c])c([c][c][O])n1;121.0523:[c]1[c]c([c][c]O[C])[c]n1;122.0231:[c]1[c]c(c([c]c1[n])[O])[O];122.06:[c]1[c]c([c][c]O[C])[c]n1;124.0388:[c]1[c]c(c([c]c1[n])[O])[O];126.055:[c]([c]c(c([c])O[C])[O])[n];134.063:[c]1[c]c2[c]c([c][c]c2n1)[O];136.0398:[c]1[c]c(c([c]c1[n])[O])O[C];136.0765:[c]1[c]c([c][c]O[C])c([c])n1;146.0608:[c]1[c]c2[c]c([c][c]c2n1)O[C];147.0638:[c]1[c]c2[c]c([c][c]c2n1)O[C];148.0396:[c]1[c]c2[c]c(c([c]c2n1)[O])[O];149.0472:[c]1[c]c2[c]c(c([c]c2n1)[O])[O];150.0488:[c]1[c]c2[c]c(c([c]c2n1)[O])[O] 163.063328528 CNP0018089 C9H9NO2 54.9904:[C2HO2-2H]+;63.9983:[C4H2O-2H]+;79.0197:[C5H4O-H]+;79.0524:[C5H4N]+H+;85.0295:[C4H5O2]+;93.0585:[C6H5N+H]+H+;94.0285:[C5H5NO-H]+;95.0368:[C5H5NO]+;96.0438:[C5H5NO]+H+;103.0384:[C7H4N]+H+;107.0491:[C7H4O+2H]+H+;108.0454:[C6H5NO]+H+;109.0491:[C6H5NO+H]+H+;112.0393:[C5H6NO2]+;120.0447:[C7H6NO]+;121.0523:[C7H7NO]+;122.0231:[C6H4NO2]+;122.06:[C7H7NO]+H+;124.0388:[C6H4NO2+H]+H+;126.055:[C6H7NO2]+H+;134.063:[C8H5NO+2H]+H+;136.0398:[C7H7NO2-H]+;136.0765:[C8H8NO+H]+H+;146.0608:[C9H7NO]+H+;147.0638:[C9H7NO+H]+H+;148.0396:[C8H6NO2]+;149.0472:[C8H6NO2]+H+;150.0488:[C8H6NO2+H]+H+ UHFFFAOYSA RWEBZZKCIMKUTO 910.2644146182116 54.9904_37.0;63.9983_48.3;79.0197_87.6;79.0524_39.3;85.0295_47.1;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;103.0384_40.4;107.0491_57.2;108.0454_291.8;109.0491_35.9;112.0393_62.9;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 28 52 220 220_CNP0018089 0.9122477994063689
0.8105213687434488 InChI=1S/C9H9NO2/c1-12-9-5-7-6(2-3-10-7)4-8(9)11/h2-5,10-11H,1H3 1784.0;1784.0;1684.0;1224.0;1224.0;1324.0;1937.0;1837.0;1837.0;1584.0;1785.0;1224.0;1324.0;1837.0;1224.0;1224.0;1585.0;1224.0;1685.0;1837.0;920.0;1325.0;1324.0;360.0;460.0;360.0;360.0;460.0 2 54.9904:[c]([c][O])[O];63.9983:c([c])([c][c])[O];79.0197:[c]([c])c([c])O[C];79.0524:[c]1[c][c]c([c])n1;85.0295:c([c])([c]O[C])[O];93.0585:[c]1[c]c([c])c([c])n1;94.0285:[c]([c][c][c][c][O])[n];95.0368:[c]([c][c][c][c][O])[n];96.0438:[c]([c][c][c][c][O])[n];103.0384:[c]1[c]c([c])c([c][c])n1;107.0491:[c]1[c][c]c([c][c]1)O[C];108.0454:[c]1[c]c([c][c][O])[c]n1;109.0491:[c]1[c]c([c][c][O])[c]n1;112.0393:[c]([c]c([c][O])O[C])[n];120.0447:[c]1[c]c([c][c][O])c([c])n1;121.0523:[c]1[c][c]c([c][c]O[C])n1;122.0231:[c]1[c]c(c([c]c1[n])[O])[O];122.06:[c]1[c][c]c([c][c]O[C])n1;124.0388:[c]1[c]c(c([c]c1[n])[O])[O];126.055:[c]([c]c(c([c])[O])O[C])[n];134.063:[c]1[c]c2[c][c]c([c]c2n1)[O];136.0398:[c]1[c]c(c([c]c1[n])O[C])[O];136.0765:[c]1[c]c([c])c([c][c]O[C])n1;146.0608:[c]1[c]c2[c][c]c([c]c2n1)O[C];147.0638:[c]1[c]c2[c][c]c([c]c2n1)O[C];148.0396:[c]1[c]c2[c]c(c([c]c2n1)[O])[O];149.0472:[c]1[c]c2[c]c(c([c]c2n1)[O])[O];150.0488:[c]1[c]c2[c]c(c([c]c2n1)[O])[O] 163.063328528 CNP0094755 C9H9NO2 54.9904:[C2HO2-2H]+;63.9983:[C4H2O-2H]+;79.0197:[C5H4O-H]+;79.0524:[C5H4N]+H+;85.0295:[C4H5O2]+;93.0585:[C6H5N+H]+H+;94.0285:[C5H5NO-H]+;95.0368:[C5H5NO]+;96.0438:[C5H5NO]+H+;103.0384:[C7H4N]+H+;107.0491:[C7H4O+2H]+H+;108.0454:[C6H5NO]+H+;109.0491:[C6H5NO+H]+H+;112.0393:[C5H6NO2]+;120.0447:[C7H6NO]+;121.0523:[C7H7NO]+;122.0231:[C6H4NO2]+;122.06:[C7H7NO]+H+;124.0388:[C6H4NO2+H]+H+;126.055:[C6H7NO2]+H+;134.063:[C8H5NO+2H]+H+;136.0398:[C7H7NO2-H]+;136.0765:[C8H8NO+H]+H+;146.0608:[C9H7NO]+H+;147.0638:[C9H7NO+H]+H+;148.0396:[C8H6NO2]+;149.0472:[C8H6NO2]+H+;150.0488:[C8H6NO2+H]+H+ UHFFFAOYSA WZARGPVIAOAKMH 910.2471047610692 54.9904_37.0;63.9983_48.3;79.0197_87.6;79.0524_39.3;85.0295_47.1;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;103.0384_40.4;107.0491_57.2;108.0454_291.8;109.0491_35.9;112.0393_62.9;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 28 52 220 220_CNP0094755 0.912063307973842
0.8046177308653331 InChI=1S/C9H9NO2/c11-10(12)9-4-2-1-3-8(9)7-5-6-7/h1-4,7H,5-6H2 853.0;1001.0;1101.0;1224.0;1831.0;1831.0;1831.0;1201.0;1001.0;1101.0;1055.0;1155.0;1224.0;305.0;1303.0;1403.0;348.0;1503.0;448.0;1324.0;1303.0;696.0;1503.0;707.0;607.0;796.0;696.0;696.0 2 79.0524:[c]1[c][c][c][c][c]1;89.038:[c]1[c][c]c([C])[c][c]1;91.0544:[c]1[c][c]c([C])[c][c]1;93.0585:[c][c][c][c][C]1[C][C]1;94.0285:[c]([c][c])[c][c]N=O;95.0368:[C]1[C][C]1[c][c]N=O;96.0438:[C]1[C][C]1[c][c]N=O;101.0387:[c]1[c][c]c([C][C])[c][c]1;103.0541:[c]1[c][c]c([C][C])[c][c]1;105.0708:[c]1[c][c]c([C][C])[c][c]1;108.0454:[c]1[c][c][c]c([c]1)N=O;109.0491:[c]1[c][c][c]c([c]1)N=O;112.0393:[C]1[C][C]1[c][c]N(=O)=O;117.0588:[c]1[c][c]c([C]2[C][C]2)[c][c]1;120.0447:[c]1[c][c]c([C])c([c]1)N=O;121.0523:[c]1[c][c]c([C])c([c]1)N=O;122.0231:[c]1[c][c][c]c([c]1)N(=O)=O;122.06:[c]1[c][c]c([C])c([c]1)N=O;124.0388:[c]1[c][c][c]c([c]1)N(=O)=O;126.055:[C]1[C][C]1c([c])[c]N(=O)=O;134.063:[c]1[c][c]c([C][C])c([c]1)N=O;136.0398:[c]1[c][c]c([C])c([c]1)N(=O)=O;136.0765:[c]1[c][c]c([C][C])c([c]1)N=O;146.0608:[c]1[c][c]c([C]2[C][C]2)c([c]1)N=O;147.0638:[c]1[c][c]c([C]2[C][C]2)c([c]1)N=O;148.0396:[c]1[c][c]c([C][C])c([c]1)N(=O)=O;149.0472:[c]1[c][c]c([C][C])c([c]1)N(=O)=O;150.0488:[c]1[c][c]c([C][C])c([c]1)N(=O)=O 163.063328528 CNP0066405 C9H9NO2 79.0524:[C6H4+2H]+H+;89.038:[C7H5]+;91.0544:[C7H5+H]+H+;93.0585:[C7H8]+H+;94.0285:[C5H4NO]+;95.0368:[C5H5NO]+;96.0438:[C5H5NO]+H+;101.0387:[C8H7-2H]+;103.0541:[C8H7]+;105.0708:[C8H7+H]+H+;108.0454:[C6H4NO+H]+H+;109.0491:[C6H4NO+2H]+H+;112.0393:[C5H5NO2]+H+;117.0588:[C9H9]+;120.0447:[C7H5NO]+H+;121.0523:[C7H5NO+H]+H+;122.0231:[C6H4NO2]+;122.06:[C7H5NO+2H]+H+;124.0388:[C6H4NO2+H]+H+;126.055:[C6H6NO2+H]+H+;134.063:[C8H7NO]+H+;136.0398:[C7H5NO2]+H+;136.0765:[C8H7NO+2H]+H+;146.0608:[C9H9NO-H]+;147.0638:[C9H9NO]+;148.0396:[C8H7NO2-H]+;149.0472:[C8H7NO2]+;150.0488:[C8H7NO2]+H+ UHFFFAOYSA VANZICVFDGMCIU 903.6170892015244 79.0524_39.3;89.038_58.4;91.0544_224.5;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;101.0387_44.9;103.0541_62.9;105.0708_134.7;108.0454_291.8;109.0491_35.9;112.0393_62.9;117.0588_123.5;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 28 52 220 220_CNP0066405 0.9032744279829246
0.7814926477332399 InChI=1S/C9H9NO2/c1-12-9(11)5-4-8-3-2-6-10-7-8/h2-7H,1H3 1172.0;1684.0;1584.0;348.0;348.0;1674.0;1574.0;712.0;1685.0;1785.0;448.0;1785.0;1784.0;1968.0;1785.0;1203.0;1303.0;1684.0;1784.0;1584.0;1967.0;1225.0;1325.0;1203.0;1324.0;2067.0;843.0;743.0;360.0;360.0;460.0 2 54.9904:C([C])(=O)[O];63.9983:[C](=[C][c])[C]=O;79.0197:[C](=[C][c][c])[C]=O;79.0524:[c]1[c][c]n[c][c]1;85.0295:[C](=[C])C(=O)O[C];89.038:[c]([c][c])c([C]=[C])[c];91.0544:[c]([c][c])c([C]=[C])[c];93.0585:[c]1[c][c]n[c]c1[C];94.0285:[C](=[C][c][c][n])[C]=O;95.0368:[C](=[C][c][c][n])[C]=O;103.0384:[c]1[c][c]n[c]c1[C]=[C];107.0491:[c]([c])c([C]=[C][C]=O)[c];108.0454:[C](=[C][c][c]n[c])[C]=O;109.0491:[C](=[C][c][c][n])[C]O[C];112.0393:[C](=[C][c][c][n])C(=O)[O];117.0588:[c]1[c][c]n[c]c1[C]=[C][C];118.0652:[c]1[c][c]n[c]c1[C]=[C][C];120.0447:[C](=[C]c([c])[c]n[c])[C]=O;121.0523:[C](=[C]c([c])[c]n[c])[C]=O;122.0231:[C](=[C][c][c]n[c])C(=O)[O];122.06:[C](=[C][c][c]n[c])[C]O[C];124.0388:[C](=[C][c][c][n])C(=O)O[C];126.055:[C](=[C][c][c][n])C(=O)O[C];134.063:[c]1[c][c]n[c]c1[C]=[C][C][O];136.0398:[C](=[C][c][c]n[c])C(=O)O[C];136.0765:[C](=[C]c([c])[c]n[c])[C]O[C];146.0608:[c]1[c][c]n[c]c1[C]=[C][C]O[C];147.0638:[c]1[c][c]n[c]c1[C]=[C][C]O[C];148.0396:[c]1[c][c]n[c]c1[C]=[C]C(=O)[O];149.0472:[c]1[c][c]n[c]c1[C]=[C]C(=O)[O];150.0488:[c]1[c][c]n[c]c1[C]=[C]C(=O)[O] 163.063328528 CNP0057404 C9H9NO2 54.9904:[C2HO2-2H]+;63.9983:[C4HO-H]+;79.0197:[C5H2O]+H+;79.0524:[C5H4N]+H+;85.0295:[C4H5O2]+;89.038:[C7H6-H]+;91.0544:[C7H6]+H+;93.0585:[C6H5N+H]+H+;94.0285:[C5H2NO+H]+H+;95.0368:[C5H2NO+2H]+H+;103.0384:[C7H6N-H]+;107.0491:[C7H4O+2H]+H+;108.0454:[C6H3NO+2H]+H+;109.0491:[C6H6NO]+H+;112.0393:[C5H3NO2+2H]+H+;117.0588:[C8H5N+H]+H+;118.0652:[C8H5N+2H]+H+;120.0447:[C7H4NO+H]+H+;121.0523:[C7H4NO+2H]+H+;122.0231:[C6H4NO2]+;122.06:[C7H7NO]+H+;124.0388:[C6H6NO2]+;126.055:[C6H6NO2+H]+H+;134.063:[C8H6NO+H]+H+;136.0398:[C7H7NO2-H]+;136.0765:[C8H8NO+H]+H+;146.0608:[C9H9NO-H]+;147.0638:[C9H9NO]+;148.0396:[C8H6NO2]+;149.0472:[C8H6NO2]+H+;150.0488:[C8H6NO2+H]+H+ UHFFFAOYSA APCQGKVIYRVRKN 877.646719042154 54.9904_37.0;63.9983_48.3;79.0197_87.6;79.0524_39.3;85.0295_47.1;89.038_58.4;91.0544_224.5;93.0585_62.9;94.0285_55.0;95.0368_999.0;103.0384_40.4;107.0491_57.2;108.0454_291.8;109.0491_35.9;112.0393_62.9;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 31 52 220 220_CNP0057404 0.8937517090021777
0.7694462121069661 InChI=1S/C9H9NO2/c1-10-8-4-2-7(6-8)3-5-9(11)12/h3,6H,2,4-5H2,(H,11,12) 1256.0;1156.0;653.0;696.0;753.0;653.0;448.0;1320.0;1320.0;348.0;348.0;1256.0;1539.0;1686.0;1639.0;1586.0;1786.0;1250.0;696.0;1450.0;360.0;460.0;796.0;696.0;696.0 2 63.9983:[C]([C]=[C])[C]=O;79.0197:[C]([C]=[C][C])[C]=O;79.0524:[C]1[C]C(=[C])[C]=[C]1;85.0295:[C]([C]=[C])C(=O)[O];91.0544:[C]1[C]C(=[C][C])[C]=[C]1;93.0585:[C]1[C]C(=[C][C])[C]=[C]1;103.0384:[C]1[C]C(=[C])[C]=C1[N+]#[C-];107.0491:[C][C]C(=[C][C][C]=O)[C];108.0454:[C][C]C(=[C][C][C]=O)[C];117.0588:[C]1[C]C(=[C][C])[C]=C1[N+]#[C-];118.0652:[C]1[C]C(=[C][C])[C]=C1[N+]#[C-];120.0447:[C]([C]=[C][C]=[C][N+]#[C-])[C]=O;121.0523:[C]([C]=[C][C]=[C][N+]#[C-])[C][O];122.0231:[C]([C]=[C][C]=[C][N+])C(=O)[O];122.06:[C]([C]=[C][C]=[C][N+]#[C-])[C][O];124.0388:[C]([C]=[C][C]=[C][N+])C(=O)[O];126.055:[C]([C]=[C][C]=[C][N+])C(=O)[O];134.063:[C]1[C]C(=[C][C][C]=O)[C]=C1[N+];136.0398:[C]([C]=[C][C]=[C][N+]#[C-])C(=O)[O];136.0765:[C]1[C]C(=[C][C][C]=O)[C]=C1[N+];146.0608:[C]1[C]C(=[C][C][C]=O)[C]=C1[N+]#[C-];147.0638:[C]1[C]C(=[C][C][C]=O)[C]=C1[N+]#[C-];148.0396:[C]([C]=[C][C]=C([C])[N+]#[C-])C(=O)[O];149.0472:[C]([C]=[C][C]=C([C])[N+]#[C-])C(=O)[O];150.0488:[C]([C]=[C][C]=C([C])[N+]#[C-])C(=O)[O] 163.063328528 CNP0136707 C9H9NO2 63.9983:[C4H2O-2H]+;79.0197:[C5H4O-H]+;79.0524:[C6H6]+H+;85.0295:[C4H4O2]+H+;91.0544:[C7H8-H]+;93.0585:[C7H8]+H+;103.0384:[C7H6N-H]+;107.0491:[C7H7O]+;108.0454:[C7H7O]+H+;117.0588:[C8H7N]+;118.0652:[C8H7N]+H+;120.0447:[C7H3NO+2H]+H+;121.0523:[C7H5NO+H]+H+;122.0231:[C6H5NO2-H]+;122.06:[C7H5NO+2H]+H+;124.0388:[C6H5NO2]+H+;126.055:[C6H5NO2+2H]+H+;134.063:[C8H7NO]+H+;136.0398:[C7H5NO2]+H+;136.0765:[C8H7NO+2H]+H+;146.0608:[C9H7NO]+H+;147.0638:[C9H7NO+H]+H+;148.0396:[C8H7NO2-H]+;149.0472:[C8H7NO2]+;150.0488:[C8H7NO2]+H+ UHFFFAOYSA SBHNPHNIVBXIMQ 864.1181020625601 63.9983_48.3;79.0197_87.6;79.0524_39.3;85.0295_47.1;91.0544_224.5;93.0585_62.9;103.0384_40.4;107.0491_57.2;108.0454_291.8;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 25 52 220 220_CNP0136707 0.8844789952831906
0.7563368536219528 InChI=1S/C9H9NO2/c11-7-10-6-5-8-1-3-9(12)4-2-8/h1-7,12H,(H,10,11) 1672.0;1629.0;972.0;1172.0;1729.0;1324.0;1224.0;1224.0;665.0;1584.0;765.0;612.0;712.0;1224.0;1173.0;1684.0;1324.0;1224.0;1224.0;713.0;1324.0;1324.0;360.0;460.0;1324.0;1224.0 2 79.0197:[c]([c][c])c([c])[O];79.0524:[c][c]c([c])[C]=[C];89.038:[c]1[c]c([c][c][c]1)[C];91.0544:[c]1[c]c([c][c][c]1)[C];93.0585:[c][c]c([c][c])[C]=[C];94.0285:[C](=[C][c][c])N=[C][O];95.0368:[C](=[C][c][c])N=[C][O];96.0438:[C](=[C][c][c])N=[C][O];101.0387:[c]1[c]c([c][c][c]1)[C]=[C];103.0384:[c][c]c([c])[C]=[C]N=[C];103.0541:[c]1[c]c([c][c][c]1)[C]=[C];107.0491:[c]1[c]c([c][c]c1[O])[C];108.0454:[c]1[c]c([c][c]c1[O])[C];109.0491:[C](=[C]c([c])[c])N=[C][O];117.0588:[c]1[c]c([c][c][c]1)[C]=[C][N];118.0652:[c][c]c([c][c])[C]=[C]N=[C];120.0447:[c][c]c([c])[C]=[C]N=[C][O];121.0523:[c][c]c([c])[C]=[C]N=[C][O];122.06:[c][c]c([c])[C]=[C]N=[C][O];134.063:[c]1[c]c([c][c]c1[O])[C]=[C][N];136.0398:[c]([c][c][C]=[C]N=[C][O])[c][O];136.0765:[c][c]c([c][c])[C]=[C]N=[C][O];146.0608:[c]1[c]c([c][c]c1[O])[C]=[C]N=[C];147.0638:[c]1[c]c([c][c]c1[O])[C]=[C]N=[C];149.0472:[c]([c][c][C]=[C]N=[C][O])c([c])[O];150.0488:[c]([c][c][C]=[C]N=[C][O])c([c])[O] 163.063328528 CNP0183329 C9H9NO2 79.0197:[C5H4O-H]+;79.0524:[C6H5+H]+H+;89.038:[C7H4]+H+;91.0544:[C7H4+2H]+H+;93.0585:[C7H6+2H]+H+;94.0285:[C5H5NO-H]+;95.0368:[C5H5NO]+;96.0438:[C5H5NO]+H+;101.0387:[C8H5]+;103.0384:[C7H5N]+;103.0541:[C8H5+H]+H+;107.0491:[C7H6O]+H+;108.0454:[C7H6O+H]+H+;109.0491:[C6H6NO]+H+;117.0588:[C8H4N+2H]+H+;118.0652:[C8H6N+H]+H+;120.0447:[C7H7NO-H]+;121.0523:[C7H7NO]+;122.06:[C7H7NO]+H+;134.063:[C8H6NO+H]+H+;136.0398:[C7H7NO2-H]+;136.0765:[C8H8NO+H]+H+;146.0608:[C9H7NO]+H+;147.0638:[C9H7NO+H]+H+;149.0472:[C8H8NO2-H]+;150.0488:[C8H8NO2]+ UHFFFAOYSA SOUPPVGWCZENNQ 849.3957812621132 79.0197_87.6;79.0524_39.3;89.038_58.4;91.0544_224.5;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;101.0387_44.9;103.0384_40.4;103.0541_62.9;107.0491_57.2;108.0454_291.8;109.0491_35.9;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.06_123.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;149.0472_583.7;150.0488_38.2 26 52 220 220_CNP0183329 0.8789032737468373
0.7545440666376974 InChI=1S/C9H9NO2/c1-10-8-4-2-7(6-8)3-5-9(11)12/h4,6H,2-3,5H2,(H,11,12) 1803.0;1156.0;653.0;1850.0;960.0;1950.0;753.0;653.0;1250.0;960.0;1450.0;360.0;448.0;460.0;796.0;696.0;696.0;1320.0;1320.0;348.0;348.0;1420.0;1520.0;2050.0 2 79.0197:[C]([C][C]=[C])[C]=O;79.0524:[C]=1[C]C([C])=[C][C]1;85.0295:[C]([C][C])C(=O)[O];91.0544:[C]=1[C]C([C][C])=[C][C]1;93.0585:[C]=1[C]C([C][C])=[C][C]1;103.0384:[C]=1[C]C([C])=[C]C1[N+]#[C-];107.0491:[C][C]C([C][C][C]=O)=[C];108.0454:[C][C]C([C][C][C]=O)=[C];117.0588:[C]=1[C]C([C][C])=[C]C1[N+]#[C-];118.0652:[C]=1[C]C([C][C])=[C]C1[N+]#[C-];120.0447:[C]([C][C]=[C][C][N+]#[C-])[C]=O;121.0523:[C]([C][C]=[C][C][N+]#[C-])[C]=O;122.0231:[C]([C][C]=[C][C][N+])C(=O)[O];122.06:[C]([C][C]=[C][C][N+]#[C-])[C][O];124.0388:[C]([C][C]=[C][C][N+])C(=O)[O];126.055:[C]([C][C]=[C][C][N+])C(=O)[O];134.063:[C]=1[C]C([C][C][C]=O)=[C]C1[N+];136.0398:[C]([C][C]=[C][C][N+]#[C-])C(=O)[O];136.0765:[C]=1[C]C([C][C][C]=O)=[C]C1[N+];146.0608:[C]=1[C]C([C][C][C]=O)=[C]C1[N+]#[C-];147.0638:[C]=1[C]C([C][C][C]=O)=[C]C1[N+]#[C-];148.0396:[C]([C][C]=[C]C(=[C])[N+]#[C-])C(=O)[O];149.0472:[C]([C][C]=[C]C(=[C])[N+]#[C-])C(=O)[O];150.0488:[C]([C][C]=[C]C(=[C])[N+]#[C-])C(=O)[O] 163.063328528 CNP0334285 C9H9NO2 79.0197:[C5H4O-H]+;79.0524:[C6H6]+H+;85.0295:[C4H5O2]+;91.0544:[C7H8-H]+;93.0585:[C7H8]+H+;103.0384:[C7H6N-H]+;107.0491:[C7H7O]+;108.0454:[C7H7O]+H+;117.0588:[C8H7N]+;118.0652:[C8H7N]+H+;120.0447:[C7H4NO+H]+H+;121.0523:[C7H4NO+2H]+H+;122.0231:[C6H6NO2-2H]+;122.06:[C7H6NO+H]+H+;124.0388:[C6H6NO2]+;126.055:[C6H6NO2+H]+H+;134.063:[C8H7NO]+H+;136.0398:[C7H6NO2]+;136.0765:[C8H7NO+2H]+H+;146.0608:[C9H7NO]+H+;147.0638:[C9H7NO+H]+H+;148.0396:[C8H7NO2-H]+;149.0472:[C8H7NO2]+;150.0488:[C8H7NO2]+H+ UHFFFAOYSA VZFXKDUUWOUSHE 847.3824115660104 79.0197_87.6;79.0524_39.3;85.0295_47.1;91.0544_224.5;93.0585_62.9;103.0384_40.4;107.0491_57.2;108.0454_291.8;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;148.0396_67.3;149.0472_583.7;150.0488_38.2 24 52 220 220_CNP0334285 0.8802141451483307
0.7472728143376917 InChI=1S/C9H9NO2/c10-9(12)6-3-7-1-4-8(11)5-2-7/h1-6,11H,(H2,10,12) 1672.0;1672.0;972.0;1172.0;1772.0;1324.0;1224.0;1224.0;708.0;1584.0;808.0;612.0;712.0;1224.0;1584.0;1684.0;1324.0;1224.0;1224.0;1224.0;1324.0;1324.0;360.0;460.0;1324.0;1224.0 2 79.0197:[c]([c][c])c([c])[O];79.0524:[c][c]c([c])[C]=[C];89.038:[c]1[c]c([c][c][c]1)[C];91.0544:[c]1[c]c([c][c][c]1)[C];93.0585:[c][c]c([c][c])[C]=[C];94.0285:[C](=[C][c][c])C(=[N])[O];95.0368:[C](=[C][c][c])C(=[N])[O];96.0438:[C](=[C][c][c])C(=[N])[O];101.0387:[c]1[c]c([c][c][c]1)[C]=[C];103.0384:[c][c]c([c])[C]=[C][C]=[N];103.0541:[c]1[c]c([c][c][c]1)[C]=[C];107.0491:[c]1[c]c([c][c]c1[O])[C];108.0454:[c]1[c]c([c][c]c1[O])[C];109.0491:[C](=[C]c([c])[c])C(=[N])[O];117.0588:[c][c]c([c][c])[C]=[C][C]=[N];118.0652:[c][c]c([c][c])[C]=[C][C]=[N];120.0447:[c][c]c([c])[C]=[C]C(=[N])[O];121.0523:[c][c]c([c])[C]=[C]C(=[N])[O];122.06:[c][c]c([c])[C]=[C]C(=[N])[O];134.063:[c][c]c([c][c])[C]=[C]C(=[N])[O];136.0398:[c]([c][c][C]=[C]C(=[N])[O])[c][O];136.0765:[c][c]c([c][c])[C]=[C]C(=[N])[O];146.0608:[c]1[c]c([c][c][c]1)[C]=[C]C(=[N])[O];147.0638:[c]1[c]c([c][c][c]1)[C]=[C]C(=[N])[O];149.0472:[c]([c][c][C]=[C]C(=[N])[O])c([c])[O];150.0488:[c]([c][c][C]=[C]C(=[N])[O])c([c])[O] 163.063328528 CNP0070658 C9H9NO2 79.0197:[C5H4O-H]+;79.0524:[C6H5+H]+H+;89.038:[C7H4]+H+;91.0544:[C7H4+2H]+H+;93.0585:[C7H6+2H]+H+;94.0285:[C5H5NO-H]+;95.0368:[C5H5NO]+;96.0438:[C5H5NO]+H+;101.0387:[C8H5]+;103.0384:[C7H5N]+;103.0541:[C8H5+H]+H+;107.0491:[C7H6O]+H+;108.0454:[C7H6O+H]+H+;109.0491:[C6H6NO]+H+;117.0588:[C8H6N]+H+;118.0652:[C8H6N+H]+H+;120.0447:[C7H7NO-H]+;121.0523:[C7H7NO]+;122.06:[C7H7NO]+H+;134.063:[C8H8NO]+;136.0398:[C7H7NO2-H]+;136.0765:[C8H8NO+H]+H+;146.0608:[C9H7NO]+H+;147.0638:[C9H7NO+H]+H+;149.0472:[C8H8NO2-H]+;150.0488:[C8H8NO2]+ UHFFFAOYSA DSMLJOHWFORNLY 839.2165116782279 79.0197_87.6;79.0524_39.3;89.038_58.4;91.0544_224.5;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;101.0387_44.9;103.0384_40.4;103.0541_62.9;107.0491_57.2;108.0454_291.8;109.0491_35.9;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.06_123.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;149.0472_583.7;150.0488_38.2 26 52 220 220_CNP0070658 0.875874363438577
0.7046974323632558 InChI=1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12) 1584.0;348.0;348.0;1673.0;1573.0;712.0;448.0;1674.0;1574.0;1684.0;1685.0;1785.0;348.0;348.0;1584.0;1684.0;1784.0;1225.0;1325.0;1684.0;1324.0;2067.0;360.0;460.0;1324.0;1224.0 2 79.0197:[C](=[C][C][C]=O)[c];79.0524:[c]1[c][c]n[c][c]1;85.0295:[C]=[C][C]C(=O)[O];89.038:[C](=[C][C])c([c][c])[c];91.0544:[C](=[C][C])c([c][c])[c];93.0585:[c]1[c][c]n[c]c1[C];103.0384:[C](=[C])c1[c][c][c]n[c]1;103.0541:[C](=[C][C])c([c][c][c])[c];105.0708:[C](=[C][C])c([c][c][c])[c];107.0491:[C](=[C][C][C]=O)[c][c][c];108.0454:[C](=[C][C][C]=O)[c][c][n];109.0491:[C](=[C][C][C]=O)[c][c][n];117.0588:[C](=[C][C])c1[c][c][c]n[c]1;118.0652:[C](=[C][C])c1[c][c][c]n[c]1;120.0447:[C](=[C][C][C]=O)[c][c]n[c];121.0523:[C](=[C][C][C]=O)[c][c]n[c];122.06:[C](=[C][C][C]=O)[c][c]n[c];124.0388:[C](=[C][C]C(=O)[O])[c][c][n];126.055:[C](=[C][C]C(=O)[O])[c][c][n];134.063:[C](=[C][C][C]=O)c([c])[c]n[c];136.0398:[C](=[C][C]C(=O)[O])[c][c]n[c];136.0765:[C](=[C][C][C][O])c([c])[c]n[c];146.0608:[C](=[C][C][C]=O)c1[c][c][c]n[c]1;147.0638:[C](=[C][C][C]=O)c1[c][c][c]n[c]1;149.0472:[C](=[C][C]C(=O)[O])c([c])[c]n[c];150.0488:[C](=[C][C]C(=O)[O])c([c])[c]n[c] 163.063328528 CNP0110379 C9H9NO2 79.0197:[C5H3O]+;79.0524:[C5H4N]+H+;85.0295:[C4H5O2]+;89.038:[C7H6-H]+;91.0544:[C7H6]+H+;93.0585:[C6H5N+H]+H+;103.0384:[C7H6N-H]+;103.0541:[C8H8-H]+;105.0708:[C8H8]+H+;107.0491:[C7H5O+H]+H+;108.0454:[C6H4NO+H]+H+;109.0491:[C6H4NO+2H]+H+;117.0588:[C8H7N]+;118.0652:[C8H7N]+H+;120.0447:[C7H5NO]+H+;121.0523:[C7H5NO+H]+H+;122.06:[C7H5NO+2H]+H+;124.0388:[C6H6NO2]+;126.055:[C6H6NO2+H]+H+;134.063:[C8H6NO+H]+H+;136.0398:[C7H7NO2-H]+;136.0765:[C8H8NO+H]+H+;146.0608:[C9H7NO]+H+;147.0638:[C9H7NO+H]+H+;149.0472:[C8H8NO2-H]+;150.0488:[C8H8NO2]+ UHFFFAOYSA MHVJWSPYMHAALE 791.4026974213535 79.0197_87.6;79.0524_39.3;85.0295_47.1;89.038_58.4;91.0544_224.5;93.0585_62.9;103.0384_40.4;103.0541_62.9;105.0708_134.7;107.0491_57.2;108.0454_291.8;109.0491_35.9;117.0588_123.5;118.0652_73.0;120.0447_954.1;121.0523_538.8;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;149.0472_583.7;150.0488_38.2 26 52 220 220_CNP0110379 0.8548948000914744
0.6515088663342801 InChI=1S/C9H9NO2/c10-9(12)8(11)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12) 753.0;1672.0;448.0;348.0;448.0;2067.0;1967.0;1967.0;1291.0;1091.0;1191.0;1572.0;1672.0;1967.0;1224.0;2067.0;1967.0;1967.0;1224.0;1324.0;1248.0;1324.0;2067.0;843.0;743.0;1324.0;1224.0 2 54.9904:[C]([C]=O)=O;79.0197:[c]([c])[c][C][C]=O;79.0524:[c]1[c][c][c][c][c]1;91.0544:[c]1[c][c][c]c([c]1)[C];93.0585:[c]1[c][c][c]c([c]1)[C];94.0285:[c]([c])[C][C]C([N])=O;95.0368:[c]([c])[C][C]C([N])=O;96.0438:[c]([c])[C][C]C([N])=O;101.0387:[c]1[c][c][c]c([c]1)[C][C];103.0541:[c]1[c][c][c]c([c]1)[C][C];105.0708:[c]1[c][c][c]c([c]1)[C][C];107.0491:[c]([c])c([c][c])[C][C]=O;108.0454:[c]([c])c([c][c])[C][C]=O;109.0491:[c]([c])[c][C][C]C([N])=O;112.0393:[c]([c])[C]C(C([N])=O)=O;120.0447:[c]([c])c([c])[C][C]C([N])=O;121.0523:[c]([c])c([c])[C][C]C([N])=O;122.06:[c]([c])c([c])[C][C]C([N])=O;124.0388:[c]([c])[c][C]C(C([N])=O)=O;126.055:[c]([c])[c][C]C(C([N])=O)=O;134.063:[c]1[c][c][c]c([c]1)[C][C][C]=O;136.0398:[c]([c])c([c])[C]C(C([N])=O)=O;136.0765:[c]([c])c([c][c])[C][C]C([N])=O;146.0608:[c]1[c][c][c]c([c]1)[C][C]C([N])=O;147.0638:[c]1[c][c][c]c([c]1)[C][C]C([N])=O;149.0472:[c]([c])c([c][c])[C]C(C([N])=O)=O;150.0488:[c]([c])c([c][c])[C]C(C([N])=O)=O 163.063328528 CNP0113488 C9H9NO2 54.9904:[C2O2-H]+;79.0197:[C5H4O-H]+;79.0524:[C6H5+H]+H+;91.0544:[C7H7]+;93.0585:[C7H7+H]+H+;94.0285:[C5H5NO-H]+;95.0368:[C5H5NO]+;96.0438:[C5H5NO]+H+;101.0387:[C8H7-2H]+;103.0541:[C8H7]+;105.0708:[C8H7+H]+H+;107.0491:[C7H6O]+H+;108.0454:[C7H6O+H]+H+;109.0491:[C6H6NO]+H+;112.0393:[C5H5NO2]+H+;120.0447:[C7H7NO-H]+;121.0523:[C7H7NO]+;122.06:[C7H7NO]+H+;124.0388:[C6H6NO2]+;126.055:[C6H6NO2+H]+H+;134.063:[C9H7O+2H]+H+;136.0398:[C7H7NO2-H]+;136.0765:[C8H8NO+H]+H+;146.0608:[C9H9NO-H]+;147.0638:[C9H9NO]+;149.0472:[C8H8NO2-H]+;150.0488:[C8H8NO2]+ UHFFFAOYSA GPWMRTKEDFIOQR 731.6698635920302 54.9904_37.0;79.0197_87.6;79.0524_39.3;91.0544_224.5;93.0585_62.9;94.0285_55.0;95.0368_999.0;96.0438_179.6;101.0387_44.9;103.0541_62.9;105.0708_134.7;107.0491_57.2;108.0454_291.8;109.0491_35.9;112.0393_62.9;120.0447_954.1;121.0523_538.8;122.06_123.5;124.0388_43.8;126.055_41.5;134.063_73.0;136.0398_65.1;136.0765_460.2;146.0608_639.8;147.0638_66.2;149.0472_583.7;150.0488_38.2 27 52 220 220_CNP0113488 0.827658027918426
0.5598192239777785 InChI=1S/C9H9NO2/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5H,1-2H3 1324.0;1772.0;1224.0;1324.0;920.0;1224.0;1224.0;1324.0;360.0;360.0;460.0;808.0;908.0;1324.0;1784.0;920.0;1224.0;1584.0 2 79.0197:[c]([c])c([c])O[C];94.0285:[c](C#N)c([c])O[C];95.0368:[c](C#N)c([c])O[C];96.0438:[c](C#N)c([c])O[C];107.0491:[c]1[c][c]c([c][c]1)O[C];108.0454:[c]1[c][c]c([c][c]1)O[C];109.0491:[c]([c])c([c]C#N)O[C];112.0393:c(C#N)([c][O])[c]O[C];120.0447:[c]1[c][c]c(c(C#N)[c]1)[O];121.0523:[c][c][c]c([c]C#N)O[C];122.0231:c(C#N)(c([c])[O])[c]O[C];122.06:[c][c][c]c([c]C#N)O[C];124.0388:c(C#N)([c]O[C])[c]O[C];126.055:c(C#N)([c]O[C])[c]O[C];136.0398:[c]1[c][c]c(c(C#N)c1[O])[O];148.0396:[c]1[c][c]c(c(C#N)c1[O])O[C];149.0472:[c]1[c][c]c(c(C#N)c1[O])O[C];150.0488:[c]1[c][c]c(c(C#N)c1[O])O[C] 163.063328528 CNP0249728 C9H9NO2 79.0197:[C5H5O-2H]+;94.0285:[C5H4NO]+;95.0368:[C5H4NO]+H+;96.0438:[C5H4NO+H]+H+;107.0491:[C7H5O+H]+H+;108.0454:[C7H5O+2H]+H+;109.0491:[C6H5NO+H]+H+;112.0393:[C5H3NO2+2H]+H+;120.0447:[C7H3NO+2H]+H+;121.0523:[C7H6NO]+H+;122.0231:[C6H4NO2]+;122.06:[C7H6NO+H]+H+;124.0388:[C6H6NO2]+;126.055:[C6H6NO2+H]+H+;136.0398:[C7H3NO2+2H]+H+;148.0396:[C8H6NO2]+;149.0472:[C8H6NO2]+H+;150.0488:[C8H6NO2+H]+H+ UHFFFAOYSA XHAHKSSLDJIEDH 628.6988196318051 79.0197_87.6;94.0285_55.0;95.0368_999.0;96.0438_179.6;107.0491_57.2;108.0454_291.8;109.0491_35.9;112.0393_62.9;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;126.055_41.5;136.0398_65.1;148.0396_67.3;149.0472_583.7;150.0488_38.2 18 52 220 220_CNP0249728 0.7820051723315659
0.5416112904479778 InChI=1S/C9H9NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,1-2H3 1324.0;1684.0;1684.0;1584.0;1224.0;920.0;1224.0;1324.0;360.0;360.0;460.0;808.0;908.0;1324.0;920.0;1224.0;1584.0 2 79.0197:[c]([c])[c][c]O[C];85.0295:[c]([c][c]O[C])[O];94.0285:c([c])(C#N)[c]O[C];95.0368:c([c])(C#N)[c]O[C];96.0438:c([c])(C#N)[c]O[C];107.0491:[c]1[c][c]c([c][c]1)O[C];108.0454:[c]1[c][c]c([c][c]1)O[C];109.0491:c([c])(C#N)c([c])O[C];120.0447:[c]1[c]c(C#N)c([c][c]1)[O];121.0523:[c][c]c(C#N)c([c])O[C];122.0231:[c](C#N)c([c][c][O])O[C];122.06:[c][c]c(C#N)c([c])O[C];124.0388:[c](C#N)c([c][c][O])O[C];136.0398:[c]1[c]c(C#N)c([c]c1[O])[O];148.0396:[c]1[c]c(C#N)c([c]c1[O])O[C];149.0472:[c]1[c]c(C#N)c([c]c1[O])O[C];150.0488:[c]1[c]c(C#N)c([c]c1[O])O[C] 163.063328528 CNP0189009 C9H9NO2 79.0197:[C5H4O-H]+;85.0295:[C4H4O2]+H+;94.0285:[C5H4NO]+;95.0368:[C5H4NO]+H+;96.0438:[C5H4NO+H]+H+;107.0491:[C7H5O+H]+H+;108.0454:[C7H5O+2H]+H+;109.0491:[C6H5NO+H]+H+;120.0447:[C7H3NO+2H]+H+;121.0523:[C7H6NO]+H+;122.0231:[C6H4NO2]+;122.06:[C7H6NO+H]+H+;124.0388:[C6H4NO2+H]+H+;136.0398:[C7H3NO2+2H]+H+;148.0396:[C8H6NO2]+;149.0472:[C8H6NO2]+H+;150.0488:[C8H6NO2+H]+H+ UHFFFAOYSA RYRZSQQELLQCMZ 608.2506002284385 79.0197_87.6;85.0295_47.1;94.0285_55.0;95.0368_999.0;96.0438_179.6;107.0491_57.2;108.0454_291.8;109.0491_35.9;120.0447_954.1;121.0523_538.8;122.0231_44.9;122.06_123.5;124.0388_43.8;136.0398_65.1;148.0396_67.3;149.0472_583.7;150.0488_38.2 17 52 220 220_CNP0189009 0.7730513484838484
1.0 InChI=1S/C9H16N2O2/c1-2-3-4-5-7-6-8(12)11-9(13)10-7/h7H,2-6H2,1H3,(H2,10,11,12,13) 1058.0;1201.0;1509.0;961.0;1058.0;710.0;348.0 2 72.0458:[C][C]C(=[N])[O];81.0706:[C]([C])[C][C][C][C];86.0957:[C]([C])[C][C][C][N];112.1133:[C]([C])[C][C][C][C]([C])[N];114.0909:[C]([C])[C][C][C]C(=[N])[O];140.1067:[C]([C])[C][C][C][C][C]C(=[N])[O];141.0699:[C]([C])[C]1[C]C(=NC(=N1)[O])[O] 184.121177752 CNP0368736 C9H16N2O2 72.0458:[C3H4NO+H]+H+;81.0706:[C6H11-2H]+;86.0957:[C5H9N+2H]+H+;112.1133:[C7H14N]+;114.0909:[C6H10NO+H]+H+;140.1067:[C8H15NO-H]+;141.0699:[C6H9N2O2]+ UHFFFAOYSA COAIJFYBVHDGBZ 278.0649883436274 72.0458_292.0;81.0706_253.6;86.0957_999.0;112.1133_422.7;114.0909_384.2;140.1067_453.4;141.0699_261.3 7 7 31714 31714_CNP0368736 0.4846845365308215
0.9249796774621162 InChI=1S/C9H16N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12) 610.0;1278.0;1061.0;610.0;753.0;348.0 2 72.0458:[C]([C])C(=[N])[O];81.0706:[C]([C])([C])[C][C][C];86.0957:[C]([C])([C])[C][C][N];114.0909:[C]([C])([C])[C][C]C(=[N])[O];140.1067:[C]([C])([C])[C][C]C(=N[C][C])[O];141.0699:[C]1([C])C(=N[C]([C])C(=N1)[O])[O] 184.121177752 CNP0222514 C9H16N2O2 72.0458:[C3H5NO]+H+;81.0706:[C6H8]+H+;86.0957:[C5H10N+H]+H+;114.0909:[C6H11NO]+H+;140.1067:[C8H15NO-H]+;141.0699:[C6H9N2O2]+ UHFFFAOYSA DBJPZCJQDRPOME 257.2044632315956 72.0458_292.0;81.0706_253.6;86.0957_999.0;114.0909_384.2;140.1067_453.4;141.0699_261.3 6 7 31714 31714_CNP0222514 1.0
0.9152834437751404 InChI=1S/C9H16N2O2/c1-6(2)4-5-11-8(12)7(3)10-9(11)13/h6-7H,4-5H2,1-3H3,(H,10,13) 653.0;610.0;653.0;710.0;348.0 2 72.0458:[C]([C])N=[C][O];86.0957:[C]([C][C]([C])[C])[N];114.0909:[C]([C][C]([C])[C])[N][C]=O;140.1067:[C]([C][C]([C])[C])[N]C([C][C])=O;141.0699:[C]([C])N1C([C]([C])N=C1[O])=O 184.121177752 CNP0292602 C9H16N2O2 72.0458:[C3H5NO]+H+;86.0957:[C5H11N]+H+;114.0909:[C6H11NO]+H+;140.1067:[C8H15NO-H]+;141.0699:[C6H9N2O2]+ UHFFFAOYSA CEHHIMFMAIPKGU 254.5082801244496 72.0458_292.0;86.0957_999.0;114.0909_384.2;140.1067_453.4;141.0699_261.3 5 7 31714 31714_CNP0292602 0.36326976348957896
0.8527537333965644 InChI=1S/C9H16N2O2/c1-4-5(2)7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12) 610.0;1278.0;1061.0;610.0;753.0;696.0 2 72.0458:[C]([C])C(=[N])[O];81.0706:[C]([C])[C]([C])[C][C];86.0957:[C]([C])[C]([C])[C][N];114.0909:[C]([C])[C]([C])[C]C(=[N])[O];140.1067:[C]([C])[C]([C])[C]C(=N[C][C])[O];141.0699:[C]1([C])C(=N[C]([C])C(=N1)[O])[O] 184.121177752 CNP0313927 C9H16N2O2 72.0458:[C3H5NO]+H+;81.0706:[C6H8]+H+;86.0957:[C5H10N+H]+H+;114.0909:[C6H11NO]+H+;140.1067:[C8H15NO-H]+;141.0699:[C6H8N2O2]+H+ UHFFFAOYSA JDRIJDPCYNFZIT 237.12095693690043 72.0458_292.0;81.0706_253.6;86.0957_999.0;114.0909_384.2;140.1067_453.4;141.0699_261.3 6 7 31714 31714_CNP0313927 0.9865536707447302
0.7560625750949531 InChI=1S/C9H16N2O2/c1-7(2)10-3-4-11-8(5-10)6-13-9(11)12/h7-8H,3-6H2,1-2H3 1275.0;610.0;958.0;1318.0;305.0 2 72.0458:[C]([C])([C][O])[N];86.0957:[C][C][N][C]([C])[C];112.1133:[C][C]N([C][C])[C]([C])[C];114.0909:[C]([C])([C])[N][C][C][C][O];141.0699:[C]1[C][N][C][C]2[C]OC(N12)=O 184.121177752 CNP0009361 C9H16N2O2 72.0458:[C3H5NO]+H+;86.0957:[C5H11N]+H+;112.1133:[C7H14N]+;114.0909:[C6H12NO]+;141.0699:[C6H9N2O2]+ UHFFFAOYSA LCVIAORKBHSYBP 210.23453113083107 72.0458_292.0;86.0957_999.0;112.1133_422.7;114.0909_384.2;141.0699_261.3 5 7 31714 31714_CNP0009361 0.33037464612222955
0.7232539973209778 InChI=1S/C9H16N2O2/c1-8(12)10-5-3-7-11-6-2-4-9(11)13/h2-7H2,1H3,(H,10,12) 348.0;1058.0;1148.0;448.0;753.0 2 72.0458:C([C])(=N[C])[O];86.0957:[C][C][C][N][C][C];112.1133:[C]1[C][C]N([C][C][C])[C]1;114.0909:[C]1[C][C]N([C][C])C1=O;141.0699:[C]([C][C][N][C]=O)N=C([C])[O] 184.121177752 CNP0205490 C9H16N2O2 72.0458:[C3H6NO]+;86.0957:[C5H10N+H]+H+;112.1133:[C7H12N+H]+H+;114.0909:[C6H10NO+H]+H+;141.0699:[C6H10N2O2-H]+ UHFFFAOYSA OAUYENAPBFTAQT 201.11161433453964 72.0458_292.0;86.0957_999.0;112.1133_422.7;114.0909_384.2;141.0699_261.3 5 7 31714 31714_CNP0205490 0.3439395498297294
0.717030410904344 InChI=1S/C9H16N2O2/c1-3-4-5-13-7-9(6-10)11-8(2)12/h9H,3-5,7H2,1-2H3,(H,11,12) 696.0;853.0;708.0;348.0 2 72.0458:C([C])(=N[C])[O];114.0909:[C]([C])[C]O[C][C]C#N;140.1067:[C]([C])[C][C]O[C][C]N=[C][C];141.0699:C([C])(=N[C](C#N)[C]O[C])[O] 184.121177752 CNP0345241 C9H16N2O2 72.0458:[C3H5NO]+H+;114.0909:[C6H9NO+2H]+H+;140.1067:[C8H14NO]+;141.0699:[C6H9N2O2]+ UHFFFAOYSA UFTICEYBBISZPB 199.3810528501428 72.0458_292.0;114.0909_384.2;140.1067_453.4;141.0699_261.3 4 7 31714 31714_CNP0345241 0.34420992833327607
0.6180345942441782 InChI=1S/C9H16N2O2/c1-3-13-9-4-5-11(2)8(9)10-7(12)6-9/h8H,3-6H2,1-2H3,(H,10,12) 1101.0;1058.0;753.0;653.0 2 72.0458:C([C])(=N[C])[O];114.0909:[C]([C])O[C]1[C][C][N][C]1;140.1067:[C]([C])OC1([C][C]N([C])[C]1)[C];141.0699:[C]([C])OC1([C])[C]C(=N[C]1)[O] 184.121177752 CNP0429661 C9H16N2O2 72.0458:[C3H4NO+H]+H+;114.0909:[C6H10NO+H]+H+;140.1067:[C8H15NO-H]+;141.0699:[C7H11NO2]+ UHFFFAOYSA HTMVLFZDOAIJQD 171.8537822444659 72.0458_292.0;114.0909_384.2;140.1067_453.4;141.0699_261.3 4 7 31714 31714_CNP0429661 0.3274321696305088
0.6131250084086027 InChI=1S/C9H16N2O2/c1-9(2,10)8(13)11-5-3-4-7(11)6-12/h6-7H,3-5,10H2,1-2H3 653.0;1158.0;753.0;753.0 2 72.0458:[C]([C])([C]=O)[N];114.0909:[C]([C])[N]C([C]([C])[C])=O;140.1067:[C]1[C][C]N([C]1)C([C]([C])[C])=O;141.0699:[C]([C]=O)[N]C(C([C])([C])[N])=O 184.121177752 CNP0291890 C9H16N2O2 72.0458:[C3H5NO]+H+;114.0909:[C6H9NO+2H]+H+;140.1067:[C8H12NO+H]+H+;141.0699:[C6H10N2O2-H]+ UHFFFAOYSA YTFYRQBJPXDKIN 170.48859831632458 72.0458_292.0;114.0909_384.2;140.1067_453.4;141.0699_261.3 4 7 31714 31714_CNP0291890 0.30503494245092755
1.0 InChI=1S/C10H11NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-4,9,11H,5-6H2,(H,12,13) 696.0;2241.0;796.0;696.0;696.0;1572.0;753.0;1001.0;653.0;1201.0;1572.0;1158.0;1058.0;1001.0;753.0;653.0;653.0;1596.0;1013.0;448.0;348.0;1013.0;348.0;1113.0;448.0;1213.0;1203.0;1103.0;753.0;1213.0;653.0;1596.0;360.0;460.0;753.0 2 77.0384:[c]1[c][c][c][c][c]1;85.0272:[c]([c])[C]C(=O)[O];89.0384:C([C][N][C])(=O)[O];90.0459:[c]1[c][c]c([C])[c][c]1;91.0537:[c]1[c][c]c([C])[c][c]1;93.0575:[C]1[C]c([c])[c][C][N]1;103.0547:[c]1[c][c]c([C][C])[c][c]1;104.0495:[c]1[c][c][c]c([c]1)[C][N];105.07:[c]1[c][c]c([C][C])[c][c]1;106.0653:[c]1[c][c][c]c([c]1)[C][N];113.0366:[C]([C])[N][C]([c])C(=O)[O];115.054:[c]1[c][c]c([C][C])c([c]1)[C];116.0504:[c]1[c][c]c([C][C])c([c]1)[C];117.0575:[c]1[c][c]c([C])c([c]1)[C][N];118.0641:[c]1[c][c]c([C][C][N])[c][c]1;119.0703:[c]1[c][c]c([C][C][N])[c][c]1;120.0814:[c]1[c][c]c([C][C][N])[c][c]1;121.0646:[c]1[c][c][c]c([c]1)[C][C][O];130.0406:[c]1[c][c]c([C])c([c]1)[C][C]=O;130.0648:[c]1[c][c]c2[C][C][N][C]c2[c]1;131.0716:[c]1[c][c]c2[C][C][N][C]c2[c]1;132.0442:[c]1[c][c][c]c([c]1)[C]([C]=O)[N];132.0808:[c]1[c][c]c2[C][C][N][C]c2[c]1;133.0477:[c]1[c][c][c]c([c]1)[C]([C]=O)[N];133.0844:[c]1[c][c]c2[C][C][N][C]c2[c]1;134.0593:[c]1[c][c][c]c([c]1)[C]([C]=O)[N];142.0651:[c]1[c][c]c2[C][C][N][C](c2[c]1)[C];143.0675:[c]1[c][c]c2[C][C][N][C](c2[c]1)[C];148.0388:[c]1[c][c][c]c([c]1)[C](C(=O)[O])[N];148.0748:[c]1[c][c]c([C])c([c]1)[C]([C]=O)[N];150.0525:[c]1[c][c][c]c([c]1)[C](C(=O)[O])[N];150.0916:[c]1[c][c]c([C])c([c]1)[C]([C][O])[N];160.0759:[c]1[c][c]c2[C][C][N][C](c2[c]1)[C]=O;161.0787:[c]1[c][c]c2[C][C][N][C](c2[c]1)[C]=O;162.0492:[c]1[c][c]c([C])c([c]1)[C](C(=O)[O])[N] 177.078978592 CNP0009805 C10H11NO2 77.0384:[C6H4]+H+;85.0272:[C4H3O2+H]+H+;89.0384:[C3H5NO2+H]+H+;90.0459:[C7H6]+;91.0537:[C7H6]+H+;93.0575:[C6H6N]+H+;103.0547:[C8H8-H]+;104.0495:[C7H5N]+H+;105.07:[C8H8]+H+;106.0653:[C7H5N+2H]+H+;113.0366:[C5H7NO2]+;115.054:[C9H9-2H]+;116.0504:[C9H9-H]+;117.0575:[C8H7N]+;118.0641:[C8H9N-H]+;119.0703:[C8H9N]+;120.0814:[C8H9N]+H+;121.0646:[C8H6O+2H]+H+;130.0406:[C9H5O]+H+;130.0648:[C9H9N-H]+;131.0716:[C9H9N]+;132.0442:[C8H5NO]+H+;132.0808:[C9H9N]+H+;133.0477:[C8H5NO+H]+H+;133.0844:[C9H9N+H]+H+;134.0593:[C8H5NO+2H]+H+;142.0651:[C10H9N-H]+;143.0675:[C10H9N]+;148.0388:[C8H7NO2-H]+;148.0748:[C9H7NO+2H]+H+;150.0525:[C8H7NO2]+H+;150.0916:[C9H9NO+2H]+H+;160.0759:[C10H9NO]+H+;161.0787:[C10H9NO+H]+H+;162.0492:[C9H9NO2-H]+ UHFFFAOYSA OXFGRWIKQDSSLY 957.396713122234 77.0384_54.1;85.0272_22.5;89.0384_99.9;90.0459_50.0;91.0537_70.8;93.0575_41.6;103.0547_99.9;104.0495_120.7;105.07_45.8;106.0653_87.4;113.0366_15.0;115.054_266.4;116.0504_54.1;117.0575_283.1;118.0641_129.0;119.0703_15.4;120.0814_91.6;121.0646_362.1;130.0406_17.5;130.0648_116.6;131.0716_29.6;132.0442_582.8;132.0808_666.0;133.0477_70.8;133.0844_62.4;134.0593_17.1;142.0651_233.1;143.0675_13.7;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 35 55 226 226_CNP0009805 0.6439272017115755
0.9634498601524824 InChI=1S/C10H11NO2/c1-6-4-8(10(12)13)7-2-3-11-5-9(6)7/h2-3,5-6,8H,4H2,1H3,(H,12,13) 1672.0;1044.0;1772.0;1672.0;1572.0;1244.0;1673.0;796.0;1573.0;696.0;2121.0;696.0;696.0;796.0;696.0;696.0;1684.0;1156.0;448.0;348.0;1056.0;348.0;1156.0;448.0;1256.0;1203.0;1103.0;796.0;1191.0;696.0;1639.0;360.0;460.0;348.0 2 77.0384:[C]1([C])[C][C][c][c]1;85.0272:[C][C][C]C(=O)[O];89.0384:[C]1([C])[C][C]c([c])[c]1;90.0459:[C]1([C])[C][C]c([c])[c]1;91.0537:[C]1([C])[C][C]c([c])[c]1;93.0575:[c]1[c][c]c([c]n1)[C];103.0547:[C]1([C])[C][C]c([c])c1[c];104.0495:[c]1[c][c]c([c]n1)[C][C];105.07:[C]1([C])[C][C]c([c])c1[c];106.0653:[c]1[c][c]c([c]n1)[C][C];113.0366:[c]([c][c][C]C(=O)[O])[n];116.0504:[c]1[c]c2[C][C][C]c2[c]n1;117.0575:[c]1[c]c2[C][C][C]c2[c]n1;118.0641:[c]1[c][c]c([c]n1)[C]([C])[C];119.0703:[c]1[c][c]c([c]n1)[C]([C])[C];120.0814:[c]1[c][c]c([c]n1)[C]([C])[C];121.0646:[C]1([C])[C][C](c([c])[c]1)[C]=O;130.0406:[c]1[c]c([C]([C])[C]=O)[c][c]n1;130.0648:[c]1[c]c2[C][C][C]([C])c2[c]n1;131.0716:[c]1[c]c2[C][C][C]([C])c2[c]n1;132.0442:[c]1[c]c([C]([C])[C]=O)[c][c]n1;132.0808:[c]1[c]c2[C][C][C]([C])c2[c]n1;133.0477:[c]1[c]c([C]([C])[C]=O)[c][c]n1;133.0844:[c]1[c]c2[C][C][C]([C])c2[c]n1;134.0593:[c]1[c]c([C]([C])[C]=O)[c][c]n1;142.0651:[c]1[c]c2[C]([C][C]([C])c2[c]n1)[C];143.0675:[c]1[c]c2[C]([C][C]([C])c2[c]n1)[C];148.0388:[c]1[c]c([C]([C])C(=O)[O])[c][c]n1;148.0748:[c]1[c]c2[C]([C][C]c2[c]n1)[C][O];150.0525:[c]1[c]c([C]([C])C(=O)[O])[c][c]n1;150.0916:[c]1[c]c([C][C][O])c([c]n1)[C][C];160.0759:[c]1[c]c2[C]([C][C]([C])c2[c]n1)[C]=O;161.0787:[c]1[c]c2[C]([C][C]([C])c2[c]n1)[C]=O;162.0492:[c]1[c]c2[C]([C][C]c2[c]n1)C(=O)[O] 177.078978592 CNP0165754 C10H11NO2 77.0384:[C6H6-H]+;85.0272:[C4H5O2]+;89.0384:[C7H7-2H]+;90.0459:[C7H7-H]+;91.0537:[C7H7]+;93.0575:[C6H4N+2H]+H+;103.0547:[C8H8-H]+;104.0495:[C7H7N-H]+;105.07:[C8H8]+H+;106.0653:[C7H7N]+H+;113.0366:[C5H4NO2+2H]+H+;116.0504:[C8H6N]+;117.0575:[C8H6N]+H+;118.0641:[C8H9N-H]+;119.0703:[C8H9N]+;120.0814:[C8H9N]+H+;121.0646:[C8H7O+H]+H+;130.0406:[C8H5NO-H]+;130.0648:[C9H9N-H]+;131.0716:[C9H9N]+;132.0442:[C8H5NO]+H+;132.0808:[C9H9N]+H+;133.0477:[C8H5NO+H]+H+;133.0844:[C9H9N+H]+H+;134.0593:[C8H5NO+2H]+H+;142.0651:[C10H9N-H]+;143.0675:[C10H9N]+;148.0388:[C8H7NO2-H]+;148.0748:[C9H8NO+H]+H+;150.0525:[C8H7NO2]+H+;150.0916:[C9H9NO+2H]+H+;160.0759:[C10H9NO]+H+;161.0787:[C10H9NO+H]+H+;162.0492:[C9H8NO2]+ UHFFFAOYSA BYNKVNIMSRBGPJ 922.4037293680628 77.0384_54.1;85.0272_22.5;89.0384_99.9;90.0459_50.0;91.0537_70.8;93.0575_41.6;103.0547_99.9;104.0495_120.7;105.07_45.8;106.0653_87.4;113.0366_15.0;116.0504_54.1;117.0575_283.1;118.0641_129.0;119.0703_15.4;120.0814_91.6;121.0646_362.1;130.0406_17.5;130.0648_116.6;131.0716_29.6;132.0442_582.8;132.0808_666.0;133.0477_70.8;133.0844_62.4;134.0593_17.1;142.0651_233.1;143.0675_13.7;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 34 55 226 226_CNP0165754 0.6570500839114182
0.94843940599005 InChI=1S/C10H11NO2/c1-6-2-3-7-8(6)4-11-5-9(7)10(12)13/h4-6H,2-3H2,1H3,(H,12,13) 1673.0;2020.0;1772.0;1672.0;1572.0;1573.0;1673.0;1044.0;1573.0;1244.0;2121.0;696.0;696.0;796.0;896.0;1224.0;1684.0;1156.0;448.0;348.0;1056.0;348.0;1156.0;448.0;1256.0;1203.0;1103.0;796.0;1191.0;696.0;1639.0;360.0;460.0;348.0 2 77.0384:[C]1[C][C]c([c])[c]1;85.0272:[c]([C])[c]C(=O)[O];89.0384:[C]1[C][C]([C])[c]c1[c];90.0459:[C]1[C][C]([C])[c]c1[c];91.0537:[C]1[C][C]([C])[c]c1[c];93.0575:[C]1[C][C]c([c][n])[c]1;103.0547:[C]1[C][C]([C])[c]c1[c][c];104.0495:[C]([C])c1[c]n[c][c][c]1;105.07:[C]1[C][C]([C])[c]c1[c][c];106.0653:[C]([C])c1[c]n[c][c][c]1;113.0366:[c]([C])c([c][n])C(=O)[O];116.0504:[C]1[C][C]c2[c]n[c][c]c12;117.0575:[C]1[C][C]c2[c]n[c][c]c12;118.0641:[C]1[C][C]c2[c]n[c][c]c12;119.0703:[C]1[C][C]c2[c]n[c][c]c12;120.0814:[C]1[C][C]([C])c([c]n[c])[c]1;121.0646:[C]1[C][C]([C])[c]c1[c][C]=O;130.0406:[C]([C])c1[c]n[c]c([c]1)[C]=O;130.0648:[C]1[C][C]([C])c2[c]n[c][c]c12;131.0716:[C]1[C][C]([C])c2[c]n[c][c]c12;132.0442:[C]([C])c1[c]n[c]c([c]1)[C]=O;132.0808:[C]1[C][C]([C])c2[c]n[c][c]c12;133.0477:[C]([C])c1[c]n[c]c([c]1)[C]=O;133.0844:[C]1[C][C]([C])c2[c]n[c][c]c12;134.0593:[C]([C])c1[c]n[c]c([c]1)[C]=O;142.0651:[C]1[C][C]([C])c2[c]n[c]c(c12)[C];143.0675:[C]1[C][C]([C])c2[c]n[c]c(c12)[C];148.0388:[C]([C])c1[c]n[c]c([c]1)C(=O)[O];148.0748:[C]1[C][C]c2[c]n[c]c(c12)[C][O];150.0525:[C]([C])c1[c]n[c]c([c]1)C(=O)[O];150.0916:[C]([C])c1[c]n[c]c(c1[C])[C][O];160.0759:[C]1[C][C]([C])c2[c]n[c]c(c12)[C]=O;161.0787:[C]1[C][C]([C])c2[c]n[c]c(c12)[C]=O;162.0492:[C]1[C][C]c2[c]n[c]c(c12)C(=O)[O] 177.078978592 CNP0181264 C10H11NO2 77.0384:[C6H6-H]+;85.0272:[C4H3O2+H]+H+;89.0384:[C7H7-2H]+;90.0459:[C7H7-H]+;91.0537:[C7H7]+;93.0575:[C6H6N]+H+;103.0547:[C8H8-H]+;104.0495:[C7H5N]+H+;105.07:[C8H8]+H+;106.0653:[C7H5N+2H]+H+;113.0366:[C5H4NO2+2H]+H+;116.0504:[C8H6N]+;117.0575:[C8H6N]+H+;118.0641:[C8H6N+H]+H+;119.0703:[C8H6N+2H]+H+;120.0814:[C8H10N]+;121.0646:[C8H7O+H]+H+;130.0406:[C8H5NO-H]+;130.0648:[C9H9N-H]+;131.0716:[C9H9N]+;132.0442:[C8H5NO]+H+;132.0808:[C9H9N]+H+;133.0477:[C8H5NO+H]+H+;133.0844:[C9H9N+H]+H+;134.0593:[C8H5NO+2H]+H+;142.0651:[C10H9N-H]+;143.0675:[C10H9N]+;148.0388:[C8H7NO2-H]+;148.0748:[C9H8NO+H]+H+;150.0525:[C8H7NO2]+H+;150.0916:[C9H9NO+2H]+H+;160.0759:[C10H9NO]+H+;161.0787:[C10H9NO+H]+H+;162.0492:[C9H8NO2]+ UHFFFAOYSA RLNQBGQGMYNOCX 908.032769890478 77.0384_54.1;85.0272_22.5;89.0384_99.9;90.0459_50.0;91.0537_70.8;93.0575_41.6;103.0547_99.9;104.0495_120.7;105.07_45.8;106.0653_87.4;113.0366_15.0;116.0504_54.1;117.0575_283.1;118.0641_129.0;119.0703_15.4;120.0814_91.6;121.0646_362.1;130.0406_17.5;130.0648_116.6;131.0716_29.6;132.0442_582.8;132.0808_666.0;133.0477_70.8;133.0844_62.4;134.0593_17.1;142.0651_233.1;143.0675_13.7;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 34 55 226 226_CNP0181264 0.6371808151785933
0.9452677310517924 InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13) 696.0;2141.0;753.0;653.0;653.0;1529.0;753.0;753.0;653.0;653.0;1572.0;1158.0;1058.0;1001.0;753.0;653.0;653.0;1013.0;448.0;348.0;1684.0;348.0;1584.0;448.0;1584.0;1203.0;1103.0;2077.0;1213.0;1324.0;1596.0;360.0;460.0;753.0 2 77.0384:[c]1[c][c][c][c][c]1;85.0272:[c][C][C]C(=O)[O];89.0384:[C]([C])(C(=O)[O])[N];90.0459:[c]1[c][c][c]c([c]1)[C];91.0537:[c]1[c][c][c]c([c]1)[C];93.0575:[c]([c][c])[c][c][C][N];103.0547:[c]1[c][c]c([C])c([c]1)[C];104.0495:[c]1[c][c][c]c([c]1)[C][N];105.07:[c]1[c][c]c([C])c([c]1)[C];106.0653:[c]1[c][c][c]c([c]1)[C][N];113.0366:[c][C][N][C]([C])C(=O)[O];115.054:[c]1[c][c]c([C][C])c([c]1)[C];116.0504:[c]1[c][c]c([C][C])c([c]1)[C];117.0575:[c]1[c][c]c([C][C][N])[c][c]1;118.0641:[c]1[c][c]c([C])c([c]1)[C][N];119.0703:[c]1[c][c]c([C])c([c]1)[C][N];120.0814:[c]1[c][c]c([C])c([c]1)[C][N];130.0406:[c]1[c][c]c([C][C][C]=O)[c][c]1;130.0648:[c]1[c][c]c2[C][C][N][C]c2[c]1;131.0716:[c]1[c][c]c2[C][C][N][C]c2[c]1;132.0442:[c]([c])c1[C][N][C]([C][c]1)[C]=O;132.0808:[c]1[c][c]c2[C][C][N][C]c2[c]1;133.0477:[c]([c])c1[C][N][C]([C][c]1)[C]=O;133.0844:[c]1[c][c]c2[C][C][N][C]c2[c]1;134.0593:[c]([c])c1[C][N][C]([C][c]1)[C]=O;142.0651:[c]1[c][c]c2[C][C]([C])[N][C]c2[c]1;143.0675:[c]1[c][c]c2[C][C]([C])[N][C]c2[c]1;148.0388:[c]([c])[c]c([c])[C][C](C(=O)[O])[N];148.0748:[c]1[c][c]c([C][C]([C]=O)[N])[c][c]1;150.0525:[c]([c])c1[C][N][C]([C][c]1)C(=O)[O];150.0916:[c]1[c][c]c([C][C]([C][O])[N])[c][c]1;160.0759:[c]1[c][c]c2[C][C]([C]=O)[N][C]c2[c]1;161.0787:[c]1[c][c]c2[C][C]([C]=O)[N][C]c2[c]1;162.0492:[c]1[c][c]c([C][C](C(=O)[O])[N])[c][c]1 177.078978592 CNP0360235 C10H11NO2 77.0384:[C6H4]+H+;85.0272:[C4H4O2]+H+;89.0384:[C3H5NO2+H]+H+;90.0459:[C7H6]+;91.0537:[C7H6]+H+;93.0575:[C6H7N]+;103.0547:[C8H8-H]+;104.0495:[C7H7N-H]+;105.07:[C8H8]+H+;106.0653:[C7H7N]+H+;113.0366:[C5H7NO2]+;115.054:[C9H9-2H]+;116.0504:[C9H9-H]+;117.0575:[C8H7N]+;118.0641:[C8H9N-H]+;119.0703:[C8H9N]+;120.0814:[C8H9N]+H+;130.0406:[C9H5O]+H+;130.0648:[C9H9N-H]+;131.0716:[C9H9N]+;132.0442:[C8H7NO-H]+;132.0808:[C9H9N]+H+;133.0477:[C8H7NO]+;133.0844:[C9H9N+H]+H+;134.0593:[C8H7NO]+H+;142.0651:[C10H9N-H]+;143.0675:[C10H9N]+;148.0388:[C8H8NO2-2H]+;148.0748:[C9H7NO+2H]+H+;150.0525:[C8H9NO2-H]+;150.0916:[C9H9NO+2H]+H+;160.0759:[C10H9NO]+H+;161.0787:[C10H9NO+H]+H+;162.0492:[C9H9NO2-H]+ UHFFFAOYSA BWKMGYQJPOAASG 904.996218729498 77.0384_54.1;85.0272_22.5;89.0384_99.9;90.0459_50.0;91.0537_70.8;93.0575_41.6;103.0547_99.9;104.0495_120.7;105.07_45.8;106.0653_87.4;113.0366_15.0;115.054_266.4;116.0504_54.1;117.0575_283.1;118.0641_129.0;119.0703_15.4;120.0814_91.6;130.0406_17.5;130.0648_116.6;131.0716_29.6;132.0442_582.8;132.0808_666.0;133.0477_70.8;133.0844_62.4;134.0593_17.1;142.0651_233.1;143.0675_13.7;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 34 55 226 226_CNP0360235 0.6209582860022823
0.9191881487073786 InChI=1S/C10H11NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h2,5-7H,1,3-4H2,(H,12,13) 1773.0;1325.0;2037.0;1937.0;896.0;2067.0;1673.0;696.0;1325.0;796.0;1772.0;1060.0;960.0;960.0;1060.0;1160.0;908.0;448.0;348.0;708.0;348.0;708.0;448.0;808.0;1303.0;1203.0;2036.0;1172.0;348.0;1555.0;360.0;460.0;712.0 2 77.0384:[C]([C])c([c][c])[c];85.0272:[c]([c])[c]C([O])=O;90.0459:[C]([C])[C]c([c][c])[c];91.0537:[C]([C])[C]c([c][c])[c];93.0575:[c]1[c]c([C])[c]n[c]1;96.0452:[c]([c])c([C][O])n[c];103.0547:[C](=[C])[C][C][c][c][c][c];104.0495:[C]([C])c1[c][c][c]n[c]1;105.07:[C](=[C])[C][C]c([c][c])[c];106.0653:[C]([C])c1[c][c][c]n[c]1;113.0366:[c]([C])[c]n[c]C([O])=O;116.0504:[C]([C])[C]c1[c][c][c]n[c]1;117.0575:[C]([C])[C]c1[c][c][c]n[c]1;118.0641:[C]([C])[C]c1[c][c][c]n[c]1;119.0703:[C]([C])[C]c1[c][c][c]n[c]1;120.0814:[C]([C])[C]c1[c][c][c]n[c]1;130.0406:[C]([C])c1[c][c]c([C]=O)n[c]1;130.0648:[C](=[C])[C][C]c1[c][c][c]n[c]1;131.0716:[C](=[C])[C][C]c1[c][c][c]n[c]1;132.0442:[C]([C])c1[c][c]c([C]=O)n[c]1;132.0808:[C](=[C])[C][C]c1[c][c][c]n[c]1;133.0477:[C]([C])c1[c][c]c([C]=O)n[c]1;133.0844:[C](=[C])[C][C]c1[c][c][c]n[c]1;134.0593:[C]([C])c1[c][c]c([C]=O)n[c]1;142.0651:[C](=[C])[C][C]c1[c][c]c([C])n[c]1;143.0675:[C](=[C])[C][C]c1[c][c]c([C])n[c]1;148.0388:[C]([C])[C][c][c]nc([c])C([O])=O;148.0748:[C]([C])[C]c1[c][c]c([C]=O)n[c]1;150.0525:[C]([C])c1[c][c]c(C([O])=O)n[c]1;150.0916:[C]([C])[C]c1[c][c]c([C][O])n[c]1;160.0759:[C](=[C])[C][C]c1[c][c]c([C]=O)n[c]1;161.0787:[C](=[C])[C][C]c1[c][c]c([C]=O)n[c]1;162.0492:[C]([C])[C]c1[c][c]c(C([O])=O)n[c]1 177.078978592 CNP0208159 C10H11NO2 77.0384:[C6H7-2H]+;85.0272:[C4H3O2+H]+H+;90.0459:[C7H8-2H]+;91.0537:[C7H8-H]+;93.0575:[C6H4N+2H]+H+;96.0452:[C5H4NO+H]+H+;103.0547:[C8H8-H]+;104.0495:[C7H6N]+;105.07:[C8H10-H]+;106.0653:[C7H6N+H]+H+;113.0366:[C5H4NO2+2H]+H+;116.0504:[C8H7N-H]+;117.0575:[C8H7N]+;118.0641:[C8H7N]+H+;119.0703:[C8H7N+H]+H+;120.0814:[C8H7N+2H]+H+;130.0406:[C8H6NO-2H]+;130.0648:[C9H9N-H]+;131.0716:[C9H9N]+;132.0442:[C8H6NO]+;132.0808:[C9H9N]+H+;133.0477:[C8H6NO]+H+;133.0844:[C9H9N+H]+H+;134.0593:[C8H6NO+H]+H+;142.0651:[C10H10N-2H]+;143.0675:[C10H10N-H]+;148.0388:[C8H8NO2-2H]+;148.0748:[C9H7NO+2H]+H+;150.0525:[C8H8NO2]+;150.0916:[C9H9NO+2H]+H+;160.0759:[C10H9NO]+H+;161.0787:[C10H9NO+H]+H+;162.0492:[C9H9NO2-H]+ UHFFFAOYSA CHNSJWFYRAXVMQ 880.0277123133557 77.0384_54.1;85.0272_22.5;90.0459_50.0;91.0537_70.8;93.0575_41.6;96.0452_19.6;103.0547_99.9;104.0495_120.7;105.07_45.8;106.0653_87.4;113.0366_15.0;116.0504_54.1;117.0575_283.1;118.0641_129.0;119.0703_15.4;120.0814_91.6;130.0406_17.5;130.0648_116.6;131.0716_29.6;132.0442_582.8;132.0808_666.0;133.0477_70.8;133.0844_62.4;134.0593_17.1;142.0651_233.1;143.0675_13.7;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 33 55 226 226_CNP0208159 0.628209968737982
0.8589700471229563 InChI=1S/C10H11NO2/c1-7-9(13-10(12)11-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,11,12) 348.0;1366.0;808.0;708.0;708.0;2197.0;1889.0;1684.0;1013.0;2397.0;1113.0;2197.0;1224.0;1421.0;1321.0;1321.0;1421.0;1521.0;1113.0;1113.0;1073.0;1013.0;973.0;1113.0;973.0;1213.0;1280.0;1180.0;753.0;973.0;653.0;1073.0;360.0;460.0;348.0 2 77.0384:[c]1[c][c][c][c][c]1;85.0272:[C]([C])[C]O[C][O];89.0384:[C]([C])N=C([O])[O];90.0459:[c]1[c][c][c]c([c]1)[C];91.0537:[c]1[c][c][c]c([c]1)[C];93.0575:[c]([c])[c][C][C]([C])[N];95.0489:[c]([c])[c][C]([C][C])[O];96.0452:[C]1([C])[C]([c])O[C]=N1;103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0495:[c]([c])c([c])[C][C]([C])[N];105.07:[c]1[c][c][c]c([c]1)[C][C];106.0653:[c]([c])c([c])[C][C]([C])[N];113.0366:[C]1([C])[C]([c])OC(=N1)[O];116.0504:[c]1[c][c][c]c([c]1)[C][C][N];117.0575:[c]1[c][c][c]c([c]1)[C][C][N];118.0641:[c]1[c][c][c]c([c]1)[C][C][N];119.0703:[c]1[c][c][c]c([c]1)[C][C][N];120.0814:[c]1[c][c][c]c([c]1)[C][C][N];121.0646:[c]1[c][c][c]c([c]1)[C]([C])[O];130.0406:[c]1[c][c][c]c([c]1)[C]O[C]=[N];131.0716:[c]1[c][c][c]c([c]1)[C][C]([C])[N];132.0442:[c]1[c][c][c]c([c]1)[C]O[C]=[N];132.0808:[c]1[c][c][c]c([c]1)[C][C]([C])[N];133.0477:[c]1[c][c][c]c([c]1)[C]O[C]=[N];133.0844:[c]1[c][c][c]c([c]1)[C][C]([C])[N];134.0593:[c]1[c][c][c]c([c]1)[C]O[C]=[N];142.0651:[c]1[c][c][c]c([c]1)[C][C]([C])N=[C];143.0675:[c]1[c][c][c]c([c]1)[C][C]([C])N=[C];148.0388:[c]1[c][c][c]c([c]1)[C]OC(=[N])[O];148.0748:[c]1[c][c][c]c([c]1)[C]([C]([C])[N])[O];150.0525:[c]1[c][c][c]c([c]1)[C]OC(=[N])[O];150.0916:[c]1[c][c][c]c([c]1)[C]([C]([C])[N])[O];160.0759:[c]1[c][c][c]c([c]1)[C]2[C]([C])N=[C]O2;161.0787:[c]1[c][c][c]c([c]1)[C]2[C]([C])N=[C]O2;162.0492:[c]1[c][c][c]c([c]1)[C]2[C]N=C([O])O2 177.078978592 CNP0138800 C10H11NO2 77.0384:[C6H5]+;85.0272:[C4H6O2-H]+;89.0384:[C3H5NO2+H]+H+;90.0459:[C7H6]+;91.0537:[C7H6]+H+;93.0575:[C6H7N]+;95.0489:[C6H7O]+;96.0452:[C5H4NO+H]+H+;103.0547:[C8H7]+;104.0495:[C7H8N-2H]+;105.07:[C8H7+H]+H+;106.0653:[C7H8N]+;113.0366:[C5H6NO2]+H+;116.0504:[C8H7N-H]+;117.0575:[C8H7N]+;118.0641:[C8H7N]+H+;119.0703:[C8H7N+H]+H+;120.0814:[C8H7N+2H]+H+;121.0646:[C8H7O+H]+H+;130.0406:[C8H5NO-H]+;131.0716:[C9H10N-H]+;132.0442:[C8H5NO]+H+;132.0808:[C9H10N]+;133.0477:[C8H5NO+H]+H+;133.0844:[C9H10N]+H+;134.0593:[C8H5NO+2H]+H+;142.0651:[C10H10N-2H]+;143.0675:[C10H10N-H]+;148.0388:[C8H7NO2-H]+;148.0748:[C9H10NO]+;150.0525:[C8H7NO2]+H+;150.0916:[C9H10NO+H]+H+;160.0759:[C10H9NO]+H+;161.0787:[C10H9NO+H]+H+;162.0492:[C9H8NO2]+ UHFFFAOYSA PPIBJOQGAJBQDF 822.3750997859689 77.0384_54.1;85.0272_22.5;89.0384_99.9;90.0459_50.0;91.0537_70.8;93.0575_41.6;95.0489_66.6;96.0452_19.6;103.0547_99.9;104.0495_120.7;105.07_45.8;106.0653_87.4;113.0366_15.0;116.0504_54.1;117.0575_283.1;118.0641_129.0;119.0703_15.4;120.0814_91.6;121.0646_362.1;130.0406_17.5;131.0716_29.6;132.0442_582.8;132.0808_666.0;133.0477_70.8;133.0844_62.4;134.0593_17.1;142.0651_233.1;143.0675_13.7;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 35 55 226 226_CNP0138800 0.5976779073985204
0.850030523377928 InChI=1S/C10H11NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-5,12-13H,2-3H2,1H3 2342.0;1224.0;2342.0;2242.0;1224.0;2020.0;1529.0;2342.0;1572.0;2142.0;1224.0;1684.0;1584.0;1324.0;1224.0;1224.0;1213.0;1113.0;1584.0;1584.0;1013.0;1684.0;1113.0;1784.0;1213.0;820.0;720.0;820.0;753.0;1213.0;653.0;1324.0;360.0;460.0;348.0 2 77.0384:[C][C][c][c][C][C];85.0272:c([c])(c([c])[O])[O];90.0459:[C][C][c]c([c])[C][C];91.0537:[C][C][c]c([c])[C][C];93.0575:[C]1[C][c][c]C([C])=N1;95.0489:c([C])([c])[c][c][c][O];96.0452:C([C])([c][c][c][O])=[N];103.0547:[C][C]c([c])c([c])[C][C];104.0495:[C]1[C]c([c])c([c])[C]=N1;105.07:[C][C]c([c])c([c])[C][C];106.0653:[C]1[C][c]c([c])C([C])=N1;116.0504:[C]1[C][c]c([c][c])C([C])=N1;117.0575:[C]1[C][c]c([c][c])C([C])=N1;118.0641:[C]1[C]c([c])c([c])C([C])=N1;119.0703:[C]1[C]c([c])c([c])C([C])=N1;120.0814:[C]1[C]c([c])c([c])C([C])=N1;121.0646:[C][C]c1[c][c]c([c][c]1)[O];130.0406:C([C])(c1[c]c([c][c][c]1)[O])=[N];130.0648:[C]1[C]c([c])c([c][c])C([C])=N1;131.0716:[C]1[C]c([c])c([c][c])C([C])=N1;132.0442:C([C])(c1[c]c([c][c][c]1)[O])=[N];132.0808:[C]1[C]c([c])c([c][c])C([C])=N1;133.0477:C([C])(c1[c]c([c][c][c]1)[O])=[N];133.0844:[C]1[C]c([c])c([c][c])C([C])=N1;134.0593:C([C])(c1[c]c([c][c][c]1)[O])=[N];140.0501:[C]1[C]c2[c][c][c][c]c2C([C])=N1;142.0651:[C]1[C]c2[c][c][c][c]c2C([C])=N1;143.0675:[C]1[C]c2[c][c][c][c]c2C([C])=N1;148.0388:C([C])(c1[c]c(c([c][c]1)[O])[O])=[N];148.0748:C([C])(c1[c]c([c][c]c1[C])[O])=[N];150.0525:C([C])(c1[c]c(c([c][c]1)[O])[O])=[N];150.0916:[C]1[C]c([c])c([c][c][O])C([C])=N1;160.0759:[C]1[C]c2[c][c]c([c]c2C([C])=N1)[O];161.0787:[C]1[C]c2[c][c]c([c]c2C([C])=N1)[O];162.0492:[C]1[C]c2[c]c(c([c]c2[C]=N1)[O])[O] 177.078978592 CNP0098122 C10H11NO2 77.0384:[C6H7-2H]+;85.0272:[C4H4O2]+H+;90.0459:[C7H8-2H]+;91.0537:[C7H8-H]+;93.0575:[C6H7N]+;95.0489:[C6H5O+H]+H+;96.0452:[C5H5NO]+H+;103.0547:[C8H9-2H]+;104.0495:[C7H6N]+;105.07:[C8H9]+;106.0653:[C7H8N]+;116.0504:[C8H7N-H]+;117.0575:[C8H7N]+;118.0641:[C8H9N-H]+;119.0703:[C8H9N]+;120.0814:[C8H9N]+H+;121.0646:[C8H6O+2H]+H+;130.0406:[C8H5NO-H]+;130.0648:[C9H8N]+;131.0716:[C9H8N]+H+;132.0442:[C8H5NO]+H+;132.0808:[C9H8N+H]+H+;133.0477:[C8H5NO+H]+H+;133.0844:[C9H8N+2H]+H+;134.0593:[C8H5NO+2H]+H+;140.0501:[C10H7N-H]+;142.0651:[C10H7N]+H+;143.0675:[C10H7N+H]+H+;148.0388:[C8H7NO2-H]+;148.0748:[C9H7NO+2H]+H+;150.0525:[C8H7NO2]+H+;150.0916:[C9H10NO+H]+H+;160.0759:[C10H9NO]+H+;161.0787:[C10H9NO+H]+H+;162.0492:[C9H8NO2]+ UHFFFAOYSA DWHSGRLKLUGKOU 813.8164291356006 77.0384_54.1;85.0272_22.5;90.0459_50.0;91.0537_70.8;93.0575_41.6;95.0489_66.6;96.0452_19.6;103.0547_99.9;104.0495_120.7;105.07_45.8;106.0653_87.4;116.0504_54.1;117.0575_283.1;118.0641_129.0;119.0703_15.4;120.0814_91.6;121.0646_362.1;130.0406_17.5;130.0648_116.6;131.0716_29.6;132.0442_582.8;132.0808_666.0;133.0477_70.8;133.0844_62.4;134.0593_17.1;140.0501_45.8;142.0651_233.1;143.0675_13.7;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 35 55 226 226_CNP0098122 0.5899473476410005
0.8492693546904099 InChI=1S/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2 1785.0;1672.0;2449.0;1836.0;1572.0;1672.0;808.0;808.0;908.0;1572.0;1672.0;1772.0;1773.0;1674.0;908.0;1584.0;348.0;1684.0;348.0;1784.0;448.0;820.0;720.0;820.0;1224.0;1324.0;1324.0;360.0;460.0 2 77.0384:[c]1[c][c][c][c][c]1;93.0575:c1([C])[c]n[c]c1[c];95.0489:[C]([C]c([c])[c][c])[O];96.0452:[c]([c][c][O])[c]n[c];104.0495:[c]([c])c1[c]c([C])[c]n1;106.0653:[c]([c])c1[c]c([C])[c]n1;113.0366:[c]1[c][c][c]c2[c][c]nc12;116.0504:[c]1[c][c][c]c2[c][c]nc12;117.0575:[c]1[c][c][c]c2[c][c]nc12;118.0641:[c]([c])c1c([c])c([C])[c]n1;119.0703:[c]([c])c1c([c])c([C])[c]n1;120.0814:[c]([c])c1c([c])c([C])[c]n1;121.0646:[c]1[c]c([c]c([c][C])[c]1)[O];130.0406:[c]1[c]c([c]c(c([C])[c])[c]1)[O];130.0648:[c]1[c][c][c]c2c([C])[c]nc12;131.0716:[c]([c])c1c([c])c([C][C])[c]n1;132.0442:[c]1[c]c([c]c2[c][c]nc12)[O];132.0808:[c]([c])c1c([c])c([C][C])[c]n1;133.0477:[c]1[c]c([c]c2[c][c]nc12)[O];133.0844:[c]([c])c1c([c])c([C][C])[c]n1;134.0593:[c]1[c]c([c]c2[c][c]nc12)[O];140.0501:[c]1[c][c][c]c2c([C][C])[c]nc12;142.0651:[c]1[c][c][c]c2c([C][C])[c]nc12;143.0675:[c]1[c][c][c]c2c([C][C])[c]nc12;148.0748:[c]([c])c1c([c])c([C][C][O])[c]n1;150.0525:[C]([C]c1[c]n[c]c1[c][c][O])[O];150.0916:[c]([c])c1c([c])c([C][C][O])[c]n1;160.0759:[c]1[c]c([c]c2c([C][C])[c]nc12)[O];161.0787:[c]1[c]c([c]c2c([C][C])[c]nc12)[O] 177.078978592 CNP0153274 C10H11NO2 77.0384:[C6H2+2H]+H+;93.0575:[C6H5N+H]+H+;95.0489:[C6H7O]+;96.0452:[C5H5NO]+H+;104.0495:[C7H6N]+;106.0653:[C7H6N+H]+H+;113.0366:[C8H4N-H]+;116.0504:[C8H4N+H]+H+;117.0575:[C8H4N+2H]+H+;118.0641:[C8H7N]+H+;119.0703:[C8H7N+H]+H+;120.0814:[C8H7N+2H]+H+;121.0646:[C8H6O+2H]+H+;130.0406:[C9H7O-H]+;130.0648:[C9H5N+2H]+H+;131.0716:[C9H8N]+H+;132.0442:[C8H6NO]+;132.0808:[C9H8N+H]+H+;133.0477:[C8H6NO]+H+;133.0844:[C9H8N+2H]+H+;134.0593:[C8H6NO+H]+H+;140.0501:[C10H7N-H]+;142.0651:[C10H7N]+H+;143.0675:[C10H7N+H]+H+;148.0748:[C9H10NO]+;150.0525:[C8H9NO2-H]+;150.0916:[C9H10NO+H]+H+;160.0759:[C10H9NO]+H+;161.0787:[C10H9NO+H]+H+ UHFFFAOYSA KQROHCSYOGBQGJ 813.0876887360392 77.0384_54.1;93.0575_41.6;95.0489_66.6;96.0452_19.6;104.0495_120.7;106.0653_87.4;113.0366_15.0;116.0504_54.1;117.0575_283.1;118.0641_129.0;119.0703_15.4;120.0814_91.6;121.0646_362.1;130.0406_17.5;130.0648_116.6;131.0716_29.6;132.0442_582.8;132.0808_666.0;133.0477_70.8;133.0844_62.4;134.0593_17.1;140.0501_45.8;142.0651_233.1;143.0675_13.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6 29 55 226 226_CNP0153274 0.9833829984329191
0.8222773304346922 InChI=1S/C10H11NO2/c1-11-9(7-13-10(11)12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3 348.0;1934.0;753.0;653.0;653.0;1877.0;1889.0;1932.0;765.0;958.0;665.0;1058.0;1224.0;1170.0;1070.0;753.0;653.0;653.0;665.0;1213.0;1551.0;1451.0;1013.0;765.0;1013.0;665.0;970.0;1663.0;1013.0;708.0;1113.0;665.0;820.0;720.0;305.0 2 77.0384:[c]1[c][c][c][c][c]1;85.0272:[C]([C]O[C]=O)[c];89.0384:[N]([C])C(=O)O[C];90.0459:[c]1[c][c][c]c([c]1)[C];91.0537:[c]1[c][c][c]c([c]1)[C];93.0575:[c]([c])c([c])[C][N][C];95.0489:[c]([c])c([c])[C][C][O];96.0452:[c]([c])[C]N([C])[C]=O;103.0547:[c]1[c][c][c]c([c]1)[C][C];104.0495:[c]1[c][c][c]c([c]1)[C][N];105.07:[c]1[c][c][c]c([c]1)[C][C];106.0653:[c]1[c][c][c]c([c]1)[C][N];113.0366:[C]1([C]OC(N1[C])=O)[c];116.0504:[c]1[c][c][c]c([c]1)[C]([C])[N];117.0575:[c]1[c][c][c]c([c]1)[C]([C])[N];118.0641:[c]1[c][c][c]c([c]1)[C][N][C];119.0703:[c]1[c][c][c]c([c]1)[C][N][C];120.0814:[c]1[c][c][c]c([c]1)[C][N][C];121.0646:[c]1[c][c][c]c([c]1)[C][C][O];130.0406:[c]1[c][c][c]c([c]1)[C][N][C]=O;130.0648:[c]1[c][c][c]c([c]1)[C]N([C])[C];131.0716:[c]1[c][c][c]c([c]1)[C]N([C])[C];132.0442:[c]1[c][c][c]c([c]1)[C][N][C]=O;132.0808:[c]1[c][c][c]c([c]1)[C]([C])[N][C];133.0477:[c]1[c][c][c]c([c]1)[C][N][C]=O;133.0844:[c]1[c][c][c]c([c]1)[C]([C])[N][C];134.0593:[c]1[c][c][c]c([c]1)[C]([C][O])[N];143.0675:[c]1[c][c][c]c([c]1)[C]([C])N([C])[C];148.0388:[c]1[c][c][c]c([c]1)[C][N]C(=O)[O];148.0748:[c]1[c][c][c]c([c]1)[C]N([C])[C]=O;150.0525:[c]1[c][c][c]c([c]1)[C][N]C(=O)[O];150.0916:[c]1[c][c][c]c([c]1)[C]([C][O])[N][C];160.0759:[c]1[c][c][c]c([c]1)[C]([C])N([C])[C]=O;161.0787:[c]1[c][c][c]c([c]1)[C]([C])N([C])[C]=O;162.0492:[c]1[c][c][c]c([c]1)[C]2[C]OC([N]2)=O 177.078978592 CNP0331634 C10H11NO2 77.0384:[C6H5]+;85.0272:[C4H3O2+H]+H+;89.0384:[C3H5NO2+H]+H+;90.0459:[C7H6]+;91.0537:[C7H6]+H+;93.0575:[C6H7N]+;95.0489:[C6H6O]+H+;96.0452:[C5H5NO]+H+;103.0547:[C8H8-H]+;104.0495:[C7H6N]+;105.07:[C8H8]+H+;106.0653:[C7H6N+H]+H+;113.0366:[C5H6NO2]+H+;116.0504:[C8H8N-2H]+;117.0575:[C8H8N-H]+;118.0641:[C8H9N-H]+;119.0703:[C8H9N]+;120.0814:[C8H9N]+H+;121.0646:[C8H8O]+H+;130.0406:[C8H6NO-2H]+;130.0648:[C9H9N-H]+;131.0716:[C9H9N]+;132.0442:[C8H6NO]+;132.0808:[C9H11N-H]+;133.0477:[C8H6NO]+H+;133.0844:[C9H11N]+;134.0593:[C8H8NO]+;143.0675:[C10H11N-2H]+;148.0388:[C8H6NO2]+;148.0748:[C9H9NO]+H+;150.0525:[C8H6NO2+H]+H+;150.0916:[C9H11NO]+H+;160.0759:[C10H11NO-H]+;161.0787:[C10H11NO]+;162.0492:[C9H8NO2]+ UHFFFAOYSA PUVRCZAAJCWOBV 787.2456134330995 77.0384_54.1;85.0272_22.5;89.0384_99.9;90.0459_50.0;91.0537_70.8;93.0575_41.6;95.0489_66.6;96.0452_19.6;103.0547_99.9;104.0495_120.7;105.07_45.8;106.0653_87.4;113.0366_15.0;116.0504_54.1;117.0575_283.1;118.0641_129.0;119.0703_15.4;120.0814_91.6;121.0646_362.1;130.0406_17.5;130.0648_116.6;131.0716_29.6;132.0442_582.8;132.0808_666.0;133.0477_70.8;133.0844_62.4;134.0593_17.1;143.0675_13.7;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 35 55 226 226_CNP0331634 0.5892308911577252
0.7619124007770786 InChI=1S/C10H11NO2/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8/h2-3,6,11H,4-5H2,1H3 1101.0;1224.0;1001.0;1001.0;1101.0;1201.0;1967.0;1013.0;958.0;1001.0;1058.0;1101.0;2241.0;448.0;348.0;348.0;448.0;1596.0;970.0;1103.0;1203.0;1013.0;1303.0;1113.0;1213.0;753.0;1203.0;653.0;1596.0;843.0;743.0;360.0 2 77.0384:[c]1[c][c][c][c][c]1;85.0272:[c]([c])C(=O)O[C];89.0384:[c]1[c]c([C])[c][c][c]1;90.0459:[c]1[c]c([C])[c][c][c]1;91.0537:[c]1[c]c([C])[c][c][c]1;93.0575:[c]1[c][c]c([c][c]1)[N];95.0489:[c]([c])c([c])[C]O[C];101.0032:[c]1[c][c][c][c]c1[C]=O;103.0547:[c]1[c]c([C][C])[c][c][c]1;104.0495:[c]1[c]c([C])c([c][c]1)[N];105.07:[c]1[c]c([C][C])[c][c][c]1;106.0653:[c]1[c]c([C])c([c][c]1)[N];113.0366:[c]([c][c][N])C(=O)O[C];117.0575:[c]1[c]c2[C][C][N]c2[c][c]1;118.0641:[c]1[c]c2[C][C][N]c2[c][c]1;119.0703:[c]1[c]c2[C][C][N]c2[c][c]1;120.0814:[c]1[c]c2[C][C][N]c2[c][c]1;121.0646:[c]1[c][c][c][c]c1[C]O[C];130.0406:[c]1[c]c([C][C])[c][c]c1[C]=O;130.0648:[c]1[c]c2[C][C][N]c2[c]c1[C];131.0716:[c]1[c]c2[C][C][N]c2[c]c1[C];132.0442:[c]1[c]c([C])c([c]c1[C]=O)[N];132.0808:[c]1[c]c2[C][C][N]c2[c]c1[C];133.0477:[c]1[c]c([C])c([c]c1[C]=O)[N];134.0593:[c]1[c]c([C])c([c]c1[C]=O)[N];148.0388:[c]1[c][c]c([c]c1C(=O)O[C])[N];148.0748:[c]1[c]c2[C][C][N]c2[c]c1[C][O];150.0525:[c]1[c][c]c([c]c1C(=O)O[C])[N];150.0916:[c]1[c]c([C])c([c]c1[C]O[C])[N];160.0759:[c]1[c]c2[C][C][N]c2[c]c1[C]O[C];161.0787:[c]1[c]c2[C][C][N]c2[c]c1[C]O[C];162.0492:[c]1[c]c2[C][C][N]c2[c]c1C(=O)[O] 177.078978592 CNP0400350 C10H11NO2 77.0384:[C6H3+H]+H+;85.0272:[C4H4O2]+H+;89.0384:[C7H5]+;90.0459:[C7H5]+H+;91.0537:[C7H5+H]+H+;93.0575:[C6H4N+2H]+H+;95.0489:[C6H6O]+H+;101.0032:[C7HO]+;103.0547:[C8H7]+;104.0495:[C7H6N]+;105.07:[C8H7+H]+H+;106.0653:[C7H6N+H]+H+;113.0366:[C5H5NO2+H]+H+;117.0575:[C8H8N-H]+;118.0641:[C8H8N]+;119.0703:[C8H8N]+H+;120.0814:[C8H8N+H]+H+;121.0646:[C8H6O+2H]+H+;130.0406:[C9H5O]+H+;130.0648:[C9H7N]+H+;131.0716:[C9H7N+H]+H+;132.0442:[C8H5NO]+H+;132.0808:[C9H7N+2H]+H+;133.0477:[C8H5NO+H]+H+;134.0593:[C8H5NO+2H]+H+;148.0388:[C8H7NO2-H]+;148.0748:[C9H8NO+H]+H+;150.0525:[C8H7NO2]+H+;150.0916:[C9H9NO+2H]+H+;160.0759:[C10H11NO-H]+;161.0787:[C10H11NO]+;162.0492:[C9H8NO2]+ UHFFFAOYSA IVFIWGSRKYSLLR 729.4524281910453 77.0384_54.1;85.0272_22.5;89.0384_99.9;90.0459_50.0;91.0537_70.8;93.0575_41.6;95.0489_66.6;101.0032_28.7;103.0547_99.9;104.0495_120.7;105.07_45.8;106.0653_87.4;113.0366_15.0;117.0575_283.1;118.0641_129.0;119.0703_15.4;120.0814_91.6;121.0646_362.1;130.0406_17.5;130.0648_116.6;131.0716_29.6;132.0442_582.8;132.0808_666.0;133.0477_70.8;134.0593_17.1;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 32 55 226 226_CNP0400350 0.560385316236998
0.7582664196429131 InChI=1S/C10H11NO2/c1-8(11-7-12)10(13)9-5-3-2-4-6-9/h2-8H,1H3,(H,11,12) 348.0;1091.0;1091.0;1191.0;1529.0;1684.0;1224.0;1248.0;1148.0;853.0;1061.0;1456.0;1356.0;961.0;1356.0;1061.0;1456.0;1161.0;1303.0;1203.0;1672.0;713.0;1324.0;2067.0;360.0;460.0;348.0 2 77.0384:[c]1[c][c][c][c][c]1;89.0384:[c]1[c][c][c]c([c]1)[C];90.0459:[c]1[c][c][c]c([c]1)[C];91.0537:[c]1[c][c][c]c([c]1)[C];95.0489:[c]([c])[c]C([C][C])=O;96.0452:[C]([C])(C([c])=O)N=[C];113.0366:[C]([C])(C([c])=O)N=[C][O];115.054:[c]1[c][c][c]c([c]1)[C][C][C];116.0504:[c]1[c][c][c]c([c]1)[C][C][C];121.0646:[c]1[c][c][c]c([c]1)C([C])=O;130.0406:[c]1[c][c][c]c([c]1)C([C][N])=O;130.0648:[c]1[c][c][c]c([c]1)[C][C]([C])[N];131.0716:[c]1[c][c][c]c([c]1)[C][C]([C])[N];132.0442:[c]1[c][c][c]c([c]1)C([C][N])=O;132.0808:[c]1[c][c][c]c([c]1)[C][C]([C])[N];133.0477:[c]1[c][c][c]c([c]1)C([C][N])=O;133.0844:[c]1[c][c][c]c([c]1)[C][C]([C])[N];134.0593:[c]1[c][c][c]c([c]1)C([C][N])=O;142.0651:[c]1[c][c][c]c([c]1)[C][C]([C])N=[C];143.0675:[c]1[c][c][c]c([c]1)[C][C]([C])N=[C];148.0388:[c]([c])c([c][c])C([C]N=[C][O])=O;148.0748:[c]1[c][c][c]c([c]1)C([C]([C])[N])=O;150.0525:[c]([c])c([c])C([C]([C])N=[C][O])=O;150.0916:[c]([c])c([c][c])[C][C]([C])N=[C][O];160.0759:[c]1[c][c][c]c([c]1)C([C]([C])N=[C])=O;161.0787:[c]1[c][c][c]c([c]1)C([C]([C])N=[C])=O;162.0492:[c]1[c][c][c]c([c]1)C([C]N=[C][O])=O 177.078978592 CNP0197571 C10H11NO2 77.0384:[C6H5]+;89.0384:[C7H5]+;90.0459:[C7H5]+H+;91.0537:[C7H5+H]+H+;95.0489:[C6H6O]+H+;96.0452:[C5H4NO+H]+H+;113.0366:[C5H6NO2]+H+;115.054:[C9H9-2H]+;116.0504:[C9H9-H]+;121.0646:[C8H6O+2H]+H+;130.0406:[C8H5NO-H]+;130.0648:[C9H9N-H]+;131.0716:[C9H9N]+;132.0442:[C8H5NO]+H+;132.0808:[C9H9N]+H+;133.0477:[C8H5NO+H]+H+;133.0844:[C9H9N+H]+H+;134.0593:[C8H5NO+2H]+H+;142.0651:[C10H10N-2H]+;143.0675:[C10H10N-H]+;148.0388:[C8H7NO2-H]+;148.0748:[C9H8NO+H]+H+;150.0525:[C8H9NO2-H]+;150.0916:[C9H10NO+H]+H+;160.0759:[C10H9NO]+H+;161.0787:[C10H9NO+H]+H+;162.0492:[C9H8NO2]+ UHFFFAOYSA OFKFNAQOHGEOIG 725.9617778370897 77.0384_54.1;89.0384_99.9;90.0459_50.0;91.0537_70.8;95.0489_66.6;96.0452_19.6;113.0366_15.0;115.054_266.4;116.0504_54.1;121.0646_362.1;130.0406_17.5;130.0648_116.6;131.0716_29.6;132.0442_582.8;132.0808_666.0;133.0477_70.8;133.0844_62.4;134.0593_17.1;142.0651_233.1;143.0675_13.7;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 27 55 226 226_CNP0197571 0.567496762729595
0.7554693492734011 InChI=1S/C10H11NO2/c12-7-10-2-1-9(13-10)5-8-3-4-11-6-8/h1-2,5-6,12H,3-4,7H2 2051.0;1355.0;1355.0;1172.0;2151.0;1409.0;1455.0;1355.0;1455.0;1355.0;1355.0;1455.0;1201.0;1101.0;1834.0;1834.0;1001.0;1934.0;1101.0;2034.0;1201.0;2046.0;1946.0;753.0;1213.0;653.0;2339.0;360.0;460.0;753.0 2 77.0384:[c][c][c][C]=[C][C];85.0272:[c]([c])c([C][O])o;93.0575:[C]1[C]C(=[C][c])[C]=N1;95.0489:[c]1[c]c([C])oc1[C];96.0452:[C](=[C][c]o)[C]=N[C];101.0032:[c]1[c]c([C]=[C][C])o[c]1;104.0495:[C]1[C]C(=[C][c][c])[C]=N1;106.0653:[C]1[C]C(=[C][c][c])[C]=N1;117.0575:[c][c][c][C]=C1[C][C]N=[C]1;118.0641:[c][c][c][C]=C1[C][C]N=[C]1;119.0703:[c][c][c][C]=C1[C][C]N=[C]1;120.0814:[c][c][c][C]=C1[C][C]N=[C]1;121.0646:[c]1[c]c([C]=[C][C][C])o[c]1;130.0406:[c]1[c]c([C]=C([C])[C]=[N])o[c]1;130.0648:[c]([c][c][C]=C1[C][C]N=[C]1)[c];131.0716:[c]([c][c][C]=C1[C][C]N=[C]1)[c];132.0442:[c]1[c]c([C]=C([C])[C]=[N])o[c]1;132.0808:[c]([c][c][C]=C1[C][C]N=[C]1)[c];133.0477:[c]1[c]c([C]=C([C])[C]=[N])o[c]1;133.0844:[c]([c][c][C]=C1[C][C]N=[C]1)[c];134.0593:[c]1[c]c([C]=C([C])[C]=[N])o[c]1;142.0651:[c]([c][c][C]=C1[C][C]N=[C]1)[c][C];143.0675:[c]([c][c][C]=C1[C][C]N=[C]1)[c][C];148.0388:[c]1[c]c([C]=[C][C]=[N])oc1[C][O];148.0748:[c]1[c]c([C]=C([C])[C]=[N])oc1[C];150.0525:[c]1[c]c([C]=[C][C]=[N])oc1[C][O];150.0916:[c]([c][c][C]=C([C])[C]=[N])[c][C][O];160.0759:[c]1[c]c([C]=C2[C][C]N=[C]2)oc1[C];161.0787:[c]1[c]c([C]=C2[C][C]N=[C]2)oc1[C];162.0492:[c]1[c]c([C]=C([C])[C]=[N])oc1[C][O] 177.078978592 CNP0002556 C10H11NO2 77.0384:[C6H5]+;85.0272:[C4H5O2]+;93.0575:[C6H6N]+H+;95.0489:[C6H4O+2H]+H+;96.0452:[C5H4NO+H]+H+;101.0032:[C7H2O-H]+;104.0495:[C7H7N-H]+;106.0653:[C7H7N]+H+;117.0575:[C8H8N-H]+;118.0641:[C8H8N]+;119.0703:[C8H8N]+H+;120.0814:[C8H8N+H]+H+;121.0646:[C8H6O+2H]+H+;130.0406:[C8H5NO-H]+;130.0648:[C9H8N]+;131.0716:[C9H8N]+H+;132.0442:[C8H5NO]+H+;132.0808:[C9H8N+H]+H+;133.0477:[C8H5NO+H]+H+;133.0844:[C9H8N+2H]+H+;134.0593:[C8H5NO+2H]+H+;142.0651:[C10H10N-2H]+;143.0675:[C10H10N-H]+;148.0388:[C8H7NO2-H]+;148.0748:[C9H7NO+2H]+H+;150.0525:[C8H7NO2]+H+;150.0916:[C9H9NO+2H]+H+;160.0759:[C10H9NO]+H+;161.0787:[C10H9NO+H]+H+;162.0492:[C9H9NO2-H]+ UHFFFAOYSA JOWOWIZUAITHGQ 723.2838718589474 77.0384_54.1;85.0272_22.5;93.0575_41.6;95.0489_66.6;96.0452_19.6;101.0032_28.7;104.0495_120.7;106.0653_87.4;117.0575_283.1;118.0641_129.0;119.0703_15.4;120.0814_91.6;121.0646_362.1;130.0406_17.5;130.0648_116.6;131.0716_29.6;132.0442_582.8;132.0808_666.0;133.0477_70.8;133.0844_62.4;134.0593_17.1;142.0651_233.1;143.0675_13.7;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 30 55 226 226_CNP0002556 0.5545980457720193
0.7450029238529321 InChI=1S/C10H11NO2/c12-10-5-6-13-9(10)11-8-4-2-1-3-7(8)10/h1-4,9,11-12H,5-6H2 653.0;753.0;1449.0;1549.0;753.0;1920.0;1920.0;753.0;1668.0;1768.0;1168.0;2241.0;1168.0;1268.0;1713.0;1168.0;1168.0;1268.0;808.0;708.0;708.0;1280.0;1180.0;808.0;708.0;708.0;1725.0;360.0;460.0;796.0 2 77.0384:[c]1[c][c][c][c][c]1;85.0272:[C]1[C][C]([C]O1)[O];89.0384:[C]([C]([N])O[C])[O];90.0459:[C]([C]([N])O[C])[O];93.0575:[c]1[c][c][c]c([c]1)[N];95.0489:[c][c][c][c][C]([C])[O];96.0452:[c]([c])[c][N][C]O[C];103.0547:[C]1[C][C]([C]([N])O1)[O];104.0495:[c]([c])[c]c([c][c])[N][C];106.0653:[c]([c])[c]c([c][c])[N][C];113.0366:[c]1[c][c]c2c([c]1)[N][C][C]2;115.054:[C]1[C]C([c])([C]([N])O1)[O];116.0504:[c]1[c][c]c2c([c]1)[N][C][C]2;117.0575:[c]1[c][c]c2c([c]1)[N][C][C]2;121.0646:[c]([c])c([c][c][c])[C]([C])[O];130.0406:[c]1[c][c]c2c([c]1)[N][C]([C]2)[O];130.0648:[c]1[c][c]c2c([c]1)[N][C][C]2[C];131.0716:[c]1[c][c]c2c([c]1)[N][C][C]2[C];132.0442:[c]1[c][c]c2c([c]1)[N][C][C]2[O];133.0477:[c]1[c][c]c2c([c]1)[N][C][C]2[O];134.0593:[c]1[c][c]c2c([c]1)[N][C][C]2[O];142.0651:[c]1[c][c]c2c([c]1)[N][C][C]2[C][C];143.0675:[c]1[c][c]c2c([c]1)[N][C][C]2[C][C];148.0388:[c]1[c][c]c2c([c]1)[N][C]([C]2[O])[O];148.0748:[c]1[c][c]c2c([c]1)[N][C]C2([C])[O];150.0525:[c]1[c][c]c2c([c]1)[N][C]([C]2[O])[O];150.0916:[c]([c])c(c([c][c])[N])[C]([C][C])[O];160.0759:[c]1[c][c]c2c([c]1)[N][C]3[C]2[C][C]O3;161.0787:[c]1[c][c]c2c([c]1)[N][C]3[C]2[C][C]O3;162.0492:[c]1[c][c]c2c([c]1)[N][C]([C]2[O])O[C] 177.078978592 CNP0353539 C10H11NO2 77.0384:[C6H4]+H+;85.0272:[C4H6O2-H]+;89.0384:[C3H5NO2+H]+H+;90.0459:[C3H5NO2+2H]+H+;93.0575:[C6H5N+H]+H+;95.0489:[C6H6O]+H+;96.0452:[C5H6NO]+;103.0547:[C4H7NO2+H]+H+;104.0495:[C7H6N]+;106.0653:[C7H6N+H]+H+;113.0366:[C8H4N-H]+;115.054:[C5H7NO2+H]+H+;116.0504:[C8H4N+H]+H+;117.0575:[C8H4N+2H]+H+;121.0646:[C8H7O+H]+H+;130.0406:[C8H5NO-H]+;130.0648:[C9H6N+H]+H+;131.0716:[C9H6N+2H]+H+;132.0442:[C8H7NO-H]+;133.0477:[C8H7NO]+;134.0593:[C8H7NO]+H+;142.0651:[C10H10N-2H]+;143.0675:[C10H10N-H]+;148.0388:[C8H7NO2-H]+;148.0748:[C9H9NO]+H+;150.0525:[C8H7NO2]+H+;150.0916:[C9H10NO+H]+H+;160.0759:[C10H9NO]+H+;161.0787:[C10H9NO+H]+H+;162.0492:[C9H9NO2-H]+ UHFFFAOYSA ARMDWESWZUMWSO 713.2633505632513 77.0384_54.1;85.0272_22.5;89.0384_99.9;90.0459_50.0;93.0575_41.6;95.0489_66.6;96.0452_19.6;103.0547_99.9;104.0495_120.7;106.0653_87.4;113.0366_15.0;115.054_266.4;116.0504_54.1;117.0575_283.1;121.0646_362.1;130.0406_17.5;130.0648_116.6;131.0716_29.6;132.0442_582.8;133.0477_70.8;134.0593_17.1;142.0651_233.1;143.0675_13.7;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 30 55 226 226_CNP0353539 0.5560934238368442
0.7395039040859995 InChI=1S/C10H11NO2/c1-8(12)11-7-10(13)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,12) 348.0;1091.0;1091.0;1191.0;1629.0;1684.0;1048.0;1148.0;1224.0;1456.0;1356.0;1356.0;1456.0;1556.0;405.0;713.0;613.0;613.0;1303.0;1203.0;1672.0;1191.0;1324.0;2067.0;360.0;460.0;348.0 2 77.0384:[c]1[c][c][c][c][c]1;89.0384:[c]1[c][c][c]c([c]1)[C];90.0459:[c]1[c][c][c]c([c]1)[C];91.0537:[c]1[c][c][c]c([c]1)[C];95.0489:[c]([c])c([c])C([C])=O;96.0452:[C]([C])=N[C]C([c])=O;103.0547:[c]1[c][c][c]c([c]1)[C][C];105.07:[c]1[c][c][c]c([c]1)[C][C];113.0366:C([C])(=N[C]C([c])=O)[O];116.0504:[c]1[c][c][c]c([c]1)[C][C][N];117.0575:[c]1[c][c][c]c([c]1)[C][C][N];118.0641:[c]1[c][c][c]c([c]1)[C][C][N];119.0703:[c]1[c][c][c]c([c]1)[C][C][N];120.0814:[c]1[c][c][c]c([c]1)[C][C][N];121.0646:[c]1[c][c][c]c([c]1)C([C])=O;132.0442:[c]1[c][c][c]c([c]1)C([C][N])=O;133.0477:[c]1[c][c][c]c([c]1)C([C][N])=O;134.0593:[c]1[c][c][c]c([c]1)C([C][N])=O;142.0651:[c]1[c][c][c]c([c]1)[C][C]N=[C][C];143.0675:[c]1[c][c][c]c([c]1)[C][C]N=[C][C];148.0388:[c]([c])c([c][c])C([C]N=[C][O])=O;148.0748:[c]1[c][c][c]c([c]1)[C][C]N=[C][O];150.0525:[c]([c])c([c])C([C]N=C([C])[O])=O;150.0916:[c]([c])c([c][c])[C][C]N=C([C])[O];160.0759:[c]1[c][c][c]c([c]1)C([C]N=[C][C])=O;161.0787:[c]1[c][c][c]c([c]1)C([C]N=[C][C])=O;162.0492:[c]1[c][c][c]c([c]1)C([C]N=[C][O])=O 177.078978592 CNP0232667 C10H11NO2 77.0384:[C6H5]+;89.0384:[C7H5]+;90.0459:[C7H5]+H+;91.0537:[C7H5+H]+H+;95.0489:[C6H5O+H]+H+;96.0452:[C5H4NO+H]+H+;103.0547:[C8H7]+;105.07:[C8H7+H]+H+;113.0366:[C5H6NO2]+H+;116.0504:[C8H7N-H]+;117.0575:[C8H7N]+;118.0641:[C8H7N]+H+;119.0703:[C8H7N+H]+H+;120.0814:[C8H7N+2H]+H+;121.0646:[C8H7O+H]+H+;132.0442:[C8H7NO-H]+;133.0477:[C8H7NO]+;134.0593:[C8H7NO]+H+;142.0651:[C10H10N-2H]+;143.0675:[C10H10N-H]+;148.0388:[C8H7NO2-H]+;148.0748:[C9H8NO+H]+H+;150.0525:[C8H9NO2-H]+;150.0916:[C9H10NO+H]+H+;160.0759:[C10H9NO]+H+;161.0787:[C10H9NO+H]+H+;162.0492:[C9H8NO2]+ UHFFFAOYSA PKAGJSPRMNFMPN 707.9986071129958 77.0384_54.1;89.0384_99.9;90.0459_50.0;91.0537_70.8;95.0489_66.6;96.0452_19.6;103.0547_99.9;105.07_45.8;113.0366_15.0;116.0504_54.1;117.0575_283.1;118.0641_129.0;119.0703_15.4;120.0814_91.6;121.0646_362.1;132.0442_582.8;133.0477_70.8;134.0593_17.1;142.0651_233.1;143.0675_13.7;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 27 55 226 226_CNP0232667 0.563085231222486
0.7204636228789959 InChI=1S/C10H11NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-5,10-13H,6H2 1225.0;1325.0;1573.0;1673.0;1773.0;1325.0;1772.0;1325.0;1224.0;1324.0;1836.0;1936.0;348.0;348.0;448.0;1674.0;908.0;1572.0;1572.0;1584.0;820.0;720.0;820.0;1684.0;1324.0;360.0;460.0 2 77.0384:[c]1[c][c][c][c][c]1;85.0272:[c]([c])[C]([C][O])[O];89.0384:[c]1[c][c]c([c])[c][c]1;90.0459:[c]1[c][c]c([c])[c][c]1;91.0537:[c]1[c][c]c([c])[c][c]1;93.0575:[c]1[c][c][c]c([c]1)[n];96.0452:c1([c]n[c][c]1)[C][O];103.0547:[c]([c][n])[C]([C][O])[O];104.0495:[c]1[c][c][c]c([c]1)n[c];106.0653:[c]1[c][c][c]c([c]1)n[c];113.0366:[c]([c]n[c])[C]([C][O])[O];115.054:[c]([c]n[c])[C]([C][O])[O];116.0504:[c]1[c][c]c2[c][c]nc2[c]1;117.0575:[c]1[c][c]c2[c][c]nc2[c]1;118.0641:[c]1[c][c]c2[c][c]nc2[c]1;130.0406:[c]1[c][c]c(c([c])[C][O])[c][c]1;130.0648:[c]1[c][c]c2c([c]nc2[c]1)[C];132.0442:[c]([c])c1c([c])c([c]n1)[C][O];133.0477:[c]([c])c1c([c])c([c]n1)[C][O];134.0593:[c]([c])c1[c]c([c]n1)[C]([C])[O];140.0501:[c]1[c][c]c2c([c]nc2[c]1)[C][C];142.0651:[c]1[c][c]c2c([c]nc2[c]1)[C][C];143.0675:[c]1[c][c]c2c([c]nc2[c]1)[C][C];148.0748:[c]([c])c1c([c])c([c]n1)[C]([C])[O];150.0525:[c]([c])c1[c]c([c]n1)[C]([C][O])[O];160.0759:[c]1[c][c]c2c([c]nc2[c]1)[C]([C])[O];161.0787:[c]1[c][c]c2c([c]nc2[c]1)[C]([C])[O] 177.078978592 CNP0001388 C10H11NO2 77.0384:[C6H4]+H+;85.0272:[C4H6O2-H]+;89.0384:[C7H4]+H+;90.0459:[C7H4+H]+H+;91.0537:[C7H4+2H]+H+;93.0575:[C6H5N+H]+H+;96.0452:[C5H3NO+2H]+H+;103.0547:[C4H7NO2+H]+H+;104.0495:[C7H6N]+;106.0653:[C7H6N+H]+H+;113.0366:[C5H7NO2]+;115.054:[C5H7NO2+H]+H+;116.0504:[C8H6N]+;117.0575:[C8H6N]+H+;118.0641:[C8H6N+H]+H+;130.0406:[C9H7O-H]+;130.0648:[C9H5N+2H]+H+;132.0442:[C8H6NO]+;133.0477:[C8H6NO]+H+;134.0593:[C8H7NO]+H+;140.0501:[C10H7N-H]+;142.0651:[C10H7N]+H+;143.0675:[C10H7N+H]+H+;148.0748:[C9H8NO+H]+H+;150.0525:[C8H9NO2-H]+;160.0759:[C10H9NO]+H+;161.0787:[C10H9NO+H]+H+ UHFFFAOYSA XNJDZRGYWQBBMZ 689.7695044684875 77.0384_54.1;85.0272_22.5;89.0384_99.9;90.0459_50.0;91.0537_70.8;93.0575_41.6;96.0452_19.6;103.0547_99.9;104.0495_120.7;106.0653_87.4;113.0366_15.0;115.054_266.4;116.0504_54.1;117.0575_283.1;118.0641_129.0;130.0406_17.5;130.0648_116.6;132.0442_582.8;133.0477_70.8;134.0593_17.1;140.0501_45.8;142.0651_233.1;143.0675_13.7;148.0748_14.6;150.0525_14.6;160.0759_999.0;161.0787_91.6 27 55 226 226_CNP0001388 1.0
0.6960248081527178 InChI=1S/C10H11NO2/c1-13-10-4-2-9(3-5-10)6-7-11-8-12/h2-8H,1H3,(H,11,12) 808.0;972.0;1072.0;1172.0;1784.0;908.0;1224.0;765.0;1584.0;1784.0;1073.0;1073.0;1173.0;1684.0;1784.0;612.0;1173.0;920.0;973.0;973.0;1073.0;1684.0;713.0;1324.0;360.0;460.0;360.0 2 77.0384:[c]1[c][c][c][c][c]1;89.0384:[c]1[c]c([c][c][c]1)[C];90.0459:[c]1[c]c([c][c][c]1)[C];91.0537:[c]1[c]c([c][c][c]1)[C];93.0575:[C](=[C]c([c])[c])N=[C];95.0489:[c]1[c][c][c][c]c1[O];96.0452:[C](=[C][c][c])N=[C][O];103.0547:[c]1[c]c([c][c][c]1)[C]=[C];104.0495:[c][c]c([c])[C]=[C]N=[C];106.0653:[c][c]c([c])[C]=[C]N=[C];113.0366:[c]1[c]c([c][c][c]1)[C]=[C][N];116.0504:[c]1[c]c([c][c][c]1)[C]=[C][N];117.0575:[c]1[c]c([c][c][c]1)[C]=[C][N];118.0641:[c][c]c([c][c])[C]=[C]N=[C];119.0703:[c][c]c([c][c])[C]=[C]N=[C];121.0646:[c]1[c]c([c][c]c1O[C])[C];130.0406:[c]1[c]c([c][c]c1[O])[C]=[C][N];130.0648:[c]1[c]c([c][c][c]1)[C]=[C]N=[C];132.0442:[c]1[c]c([c][c]c1[O])[C]=[C][N];133.0477:[c]1[c]c([c][c]c1[O])[C]=[C][N];134.0593:[c]1[c]c([c][c]c1[O])[C]=[C][N];148.0388:[c]([c][c][C]=[C]N=[C][O])c([c])[O];148.0748:[c]1[c]c([c][c]c1O[C])[C]=[C][N];150.0525:[c]([c][c][C]=[C]N=[C][O])[c]O[C];160.0759:[c]1[c]c([c][c]c1O[C])[C]=[C]N=[C];161.0787:[c]1[c]c([c][c]c1O[C])[C]=[C]N=[C];162.0492:[c]1[c]c([c][c]c1[O])[C]=[C]N=[C][O] 177.078978592 CNP0266035 C10H11NO2 77.0384:[C6H3+H]+H+;89.0384:[C7H4]+H+;90.0459:[C7H4+H]+H+;91.0537:[C7H4+2H]+H+;93.0575:[C6H4N+2H]+H+;95.0489:[C6H4O+2H]+H+;96.0452:[C5H5NO]+H+;103.0547:[C8H5+H]+H+;104.0495:[C7H5N]+H+;106.0653:[C7H5N+2H]+H+;113.0366:[C8H4N-H]+;116.0504:[C8H4N+H]+H+;117.0575:[C8H4N+2H]+H+;118.0641:[C8H6N+H]+H+;119.0703:[C8H6N+2H]+H+;121.0646:[C8H8O]+H+;130.0406:[C8H6NO-2H]+;130.0648:[C9H5N+2H]+H+;132.0442:[C8H6NO]+;133.0477:[C8H6NO]+H+;134.0593:[C8H6NO+H]+H+;148.0388:[C8H7NO2-H]+;148.0748:[C9H8NO+H]+H+;150.0525:[C8H9NO2-H]+;160.0759:[C10H9NO]+H+;161.0787:[C10H9NO+H]+H+;162.0492:[C9H8NO2]+ UHFFFAOYSA SZCZSKMCTGEJKI 666.3718635769457 77.0384_54.1;89.0384_99.9;90.0459_50.0;91.0537_70.8;93.0575_41.6;95.0489_66.6;96.0452_19.6;103.0547_99.9;104.0495_120.7;106.0653_87.4;113.0366_15.0;116.0504_54.1;117.0575_283.1;118.0641_129.0;119.0703_15.4;121.0646_362.1;130.0406_17.5;130.0648_116.6;132.0442_582.8;133.0477_70.8;134.0593_17.1;148.0388_16.7;148.0748_14.6;150.0525_14.6;160.0759_999.0;161.0787_91.6;162.0492_22.9 27 55 226 226_CNP0266035 0.5410534812024539
0.6863726428628506 InChI=1S/C10H11NO2/c1-7-3-5-9(6-4-7)11-10(13)8(2)12/h3-6H,1-2H3,(H,11,13) 653.0;405.0;305.0;1161.0;1672.0;713.0;613.0;1324.0;708.0;708.0;808.0;908.0;1784.0;1584.0;448.0;348.0;1203.0;1103.0;696.0;1191.0;896.0;2067.0;360.0;460.0;348.0 2 77.0384:[c]1[c][c][c][c][c]1;90.0459:[c]1[c]c([C])[c][c][c]1;91.0537:[c]1[c]c([C])[c][c][c]1;93.0575:[c]1[c][c][c][c]c1[N];96.0452:[c]([c])c([c])N=[C][O];104.0495:[c]1[c]c([C])[c][c]c1[N];106.0653:[c]1[c]c([C])[c][c]c1[N];113.0366:C([C])(C(=N[c][c])[O])=O;116.0504:[c]1[c]c([C])[c][c]c1N=[C];117.0575:[c]1[c]c([C])[c][c]c1N=[C];118.0641:[c]1[c]c([C])[c][c]c1N=[C];119.0703:[c]1[c]c([C])[c][c]c1N=[C];130.0406:[c]([c])c([c][c])N=[C]C([C])=O;132.0442:[c]([c])c([c][c])N=[C]C([C])=O;133.0477:[c]1[c]c([C])[c][c]c1N=[C][O];134.0593:[c]1[c]c([C])[c][c]c1N=[C][O];142.0651:[c]1[c]c([C])[c][c]c1N=[C][C][C];143.0675:[c]1[c]c([C])[c][c]c1N=[C][C][C];148.0388:[c]1[c][c][c][c]c1N=C([C]=O)[O];148.0748:[c]1[c][c][c][c]c1N=C([C][C])[O];150.0525:[c]1[c][c][c][c]c1N=C([C]=O)[O];150.0916:[c]([c][c][C])c([c])N=C([C][C])[O];160.0759:[c]1[c]c([C])[c][c]c1N=[C]C([C])=O;161.0787:[c]1[c]c([C])[c][c]c1N=[C]C([C])=O;162.0492:[c]1[c][c][c][c]c1N=C(C([C])=O)[O] 177.078978592 CNP0188373 C10H11NO2 77.0384:[C6H4]+H+;90.0459:[C7H7-H]+;91.0537:[C7H7]+;93.0575:[C6H4N+2H]+H+;96.0452:[C5H4NO+H]+H+;104.0495:[C7H7N-H]+;106.0653:[C7H7N]+H+;113.0366:[C5H5NO2+H]+H+;116.0504:[C8H6N]+;117.0575:[C8H6N]+H+;118.0641:[C8H6N+H]+H+;119.0703:[C8H6N+2H]+H+;130.0406:[C8H6NO-2H]+;132.0442:[C8H6NO]+;133.0477:[C8H8NO-H]+;134.0593:[C8H8NO]+;142.0651:[C10H9N-H]+;143.0675:[C10H9N]+;148.0388:[C8H5NO2]+H+;148.0748:[C9H8NO+H]+H+;150.0525:[C8H5NO2+2H]+H+;150.0916:[C9H10NO+H]+H+;160.0759:[C10H9NO]+H+;161.0787:[C10H9NO+H]+H+;162.0492:[C9H8NO2]+ UHFFFAOYSA UHMKGVMAWBRYOW 657.1309122539143 77.0384_54.1;90.0459_50.0;91.0537_70.8;93.0575_41.6;96.0452_19.6;104.0495_120.7;106.0653_87.4;113.0366_15.0;116.0504_54.1;117.0575_283.1;118.0641_129.0;119.0703_15.4;130.0406_17.5;132.0442_582.8;133.0477_70.8;134.0593_17.1;142.0651_233.1;143.0675_13.7;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 25 55 226 226_CNP0188373 0.5394026721587765
0.6757293874276846 InChI=1S/C10H11NO2/c1-2-7-13-10-6-4-3-5-9(10)8-11-12/h2-6,8,12H,1,7H2 770.0;708.0;570.0;973.0;570.0;973.0;670.0;1073.0;1646.0;908.0;1224.0;2036.0;582.0;1034.0;348.0;782.0;222.0;1672.0;322.0;712.0;1060.0 2 77.0384:[c]1[c][c][c][c][c]1;89.0384:[c]1[c][c]c([C])[c][c]1;90.0459:[c]1[c][c]c([C])[c][c]1;91.0537:[c]1[c][c]c([C])[c][c]1;93.0575:[c]([c][c][c][C]=[N])[c];95.0489:[c]1[c][c][c]c([c]1)[O];96.0452:[c][c][c][c][C]=N[O];104.0495:[c]1[c][c]c([C]=[N])[c][c]1;106.0653:[c]1[c][c]c([C]=[N])[c][c]1;113.0366:c([c])([C]=N[O])[c]O[C];121.0646:[c]1[c][c][c]c([c]1)O[C][C];130.0406:[c]1[c][c]c([C]=[N])c([c]1)O[C];132.0442:[c]1[c][c]c([C]=[N])c([c]1)O[C];133.0477:[c]1[c][c]c([C]=[N])c([c]1)O[C];134.0593:[c]1[c][c]c([C]=[N])c([c]1)O[C];148.0388:[c]([c])c(c([c])[C]=N[O])O[C][C];148.0748:[c]1[c][c]c([C]=[N])c([c]1)O[C][C];150.0525:[c]1[c][c]c([C]=N[O])c([c]1)O[C];160.0759:[C](=[C])[C]Oc1[c][c][c][c]c1[C]=[N];161.0787:[C](=[C])[C]Oc1[c][c][c][c]c1[C]=[N];162.0492:[c]1[c][c]c([C]=N[O])c([c]1)O[C][C] 177.078978592 CNP0057510 C10H11NO2 77.0384:[C6H4]+H+;89.0384:[C7H5]+;90.0459:[C7H5]+H+;91.0537:[C7H5+H]+H+;93.0575:[C6H4N+2H]+H+;95.0489:[C6H4O+2H]+H+;96.0452:[C5H5NO]+H+;104.0495:[C7H5N]+H+;106.0653:[C7H5N+2H]+H+;113.0366:[C5H5NO2+H]+H+;121.0646:[C8H7O+H]+H+;130.0406:[C8H6NO-2H]+;132.0442:[C8H6NO]+;133.0477:[C8H6NO]+H+;134.0593:[C8H6NO+H]+H+;148.0388:[C8H8NO2-2H]+;148.0748:[C9H7NO+2H]+H+;150.0525:[C8H8NO2]+;160.0759:[C10H9NO]+H+;161.0787:[C10H9NO+H]+H+;162.0492:[C9H9NO2-H]+ UHFFFAOYSA PCWLXHIQGXUSCE 646.941094483366 77.0384_54.1;89.0384_99.9;90.0459_50.0;91.0537_70.8;93.0575_41.6;95.0489_66.6;96.0452_19.6;104.0495_120.7;106.0653_87.4;113.0366_15.0;121.0646_362.1;130.0406_17.5;132.0442_582.8;133.0477_70.8;134.0593_17.1;148.0388_16.7;148.0748_14.6;150.0525_14.6;160.0759_999.0;161.0787_91.6;162.0492_22.9 21 55 226 226_CNP0057510 0.5343762128847053
0.6645644018941073 InChI=1S/C10H11NO2/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H2,11,12) 808.0;972.0;1072.0;1172.0;1784.0;908.0;1224.0;808.0;1584.0;1784.0;1584.0;1584.0;1684.0;1784.0;612.0;973.0;920.0;1584.0;1324.0;1224.0;1684.0;920.0;1324.0;360.0;460.0;360.0 2 77.0384:[c]1[c][c][c][c][c]1;89.0384:[c]1[c]c([c][c][c]1)[C];90.0459:[c]1[c]c([c][c][c]1)[C];91.0537:[c]1[c]c([c][c][c]1)[C];93.0575:[C](=[C]c([c])[c])[C]=[N];95.0489:[c]1[c][c][c][c]c1[O];96.0452:[C](=[C][c][c])C(=[N])[O];103.0547:[c]1[c]c([c][c][c]1)[C]=[C];104.0495:[c][c]c([c])[C]=[C][C]=[N];106.0653:[c][c]c([c])[C]=[C][C]=[N];116.0504:[c][c]c([c][c])[C]=[C][C]=[N];117.0575:[c][c]c([c][c])[C]=[C][C]=[N];118.0641:[c][c]c([c][c])[C]=[C][C]=[N];119.0703:[c][c]c([c][c])[C]=[C][C]=[N];121.0646:[c]1[c]c([c][c]c1O[C])[C];130.0406:[c]1[c]c([c][c][c]1)[C]=[C][C][O];130.0648:[c]1[c]c([c][c][c]1)[C]=[C][C]=[N];132.0442:[c]([c][c][C]=[C]C(=[N])[O])[c][c];133.0477:[c][c]c([c][c])[C]=[C]C(=[N])[O];134.0593:[c][c]c([c][c])[C]=[C]C(=[N])[O];148.0388:[c]([c][c][C]=[C]C(=[N])[O])c([c])[O];148.0748:[c]1[c]c([c][c]c1[O])[C]=[C][C]=[N];150.0525:[c]([c][c][C]=[C]C(=[N])[O])[c]O[C];160.0759:[c]1[c]c([c][c]c1O[C])[C]=[C][C]=[N];161.0787:[c]1[c]c([c][c]c1O[C])[C]=[C][C]=[N];162.0492:[c]1[c]c([c][c]c1[O])[C]=[C]C(=[N])[O] 177.078978592 CNP0314933 C10H11NO2 77.0384:[C6H3+H]+H+;89.0384:[C7H4]+H+;90.0459:[C7H4+H]+H+;91.0537:[C7H4+2H]+H+;93.0575:[C6H4N+2H]+H+;95.0489:[C6H4O+2H]+H+;96.0452:[C5H5NO]+H+;103.0547:[C8H5+H]+H+;104.0495:[C7H5N]+H+;106.0653:[C7H5N+2H]+H+;116.0504:[C8H6N]+;117.0575:[C8H6N]+H+;118.0641:[C8H6N+H]+H+;119.0703:[C8H6N+2H]+H+;121.0646:[C8H8O]+H+;130.0406:[C9H6O]+;130.0648:[C9H5N+2H]+H+;132.0442:[C8H6NO]+;133.0477:[C8H8NO-H]+;134.0593:[C8H8NO]+;148.0388:[C8H7NO2-H]+;148.0748:[C9H7NO+2H]+H+;150.0525:[C8H9NO2-H]+;160.0759:[C10H9NO]+H+;161.0787:[C10H9NO+H]+H+;162.0492:[C9H8NO2]+ UHFFFAOYSA LQGHBKPIJSBKEY 636.2517740314618 77.0384_54.1;89.0384_99.9;90.0459_50.0;91.0537_70.8;93.0575_41.6;95.0489_66.6;96.0452_19.6;103.0547_99.9;104.0495_120.7;106.0653_87.4;116.0504_54.1;117.0575_283.1;118.0641_129.0;119.0703_15.4;121.0646_362.1;130.0406_17.5;130.0648_116.6;132.0442_582.8;133.0477_70.8;134.0593_17.1;148.0388_16.7;148.0748_14.6;150.0525_14.6;160.0759_999.0;161.0787_91.6;162.0492_22.9 26 55 226 226_CNP0314933 0.5335826217490709
0.6633965231217734 InChI=1S/C10H11NO2/c1-7-4-2-3-5-8(7)9(12)6-10(11)13/h2-5H,6H2,1H3,(H2,11,13) 696.0;1937.0;448.0;348.0;1572.0;1784.0;1091.0;1191.0;1324.0;1291.0;1191.0;448.0;1784.0;1584.0;1584.0;1584.0;1203.0;1103.0;1672.0;1191.0;1224.0;2067.0;360.0;460.0;348.0 2 77.0384:[c]1[c][c][c][c][c]1;85.0272:C([C][C][O])([c])=O;90.0459:[c]1[c][c]c([C])[c][c]1;91.0537:[c]1[c][c]c([C])[c][c]1;95.0489:c([C])([c])[c]C([C])=O;96.0452:[c]([c])C([C][C]=[N])=O;103.0547:[c]1[c][c]c([C])c([c]1)[C];105.07:[c]1[c][c]c([C])c([c]1)[C];113.0366:[c]([c])C([C]C(=[N])[O])=O;115.054:[c]1[c][c]c([C])c([c]1)[C][C];116.0504:[c]1[c][c]c([C])c([c]1)[C][C];121.0646:[c]1[c][c]c([C])c([c]1)[C]=O;130.0406:[c]([c][c])[c][c]C([C][C]=[N])=O;132.0442:[c]([c][c])[c][c]C([C][C]=[N])=O;133.0477:[c]([c])c([c][C])C([C][C]=[N])=O;134.0593:[c]([c])c([c][C])C([C][C]=[N])=O;142.0651:[c]1[c][c]c([C])c([c]1)[C][C][C]=[N];143.0675:[c]1[c][c]c([C])c([c]1)[C][C][C]=[N];148.0388:[c]([c])c([c][c])C([C]C(=[N])[O])=O;148.0748:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];150.0525:[c]([c][c])[c][c]C([C]C(=[N])[O])=O;150.0916:[c]([c])c(c([C])[c])[C][C]C(=[N])[O];160.0759:[c]1[c][c]c([C])c([c]1)C([C][C]=[N])=O;161.0787:[c]1[c][c]c([C])c([c]1)C([C][C]=[N])=O;162.0492:[c]1[c][c][c]c([c]1)C([C]C(=[N])[O])=O 177.078978592 CNP0141279 C10H11NO2 77.0384:[C6H4]+H+;85.0272:[C4H3O2+H]+H+;90.0459:[C7H7-H]+;91.0537:[C7H7]+;95.0489:[C6H6O]+H+;96.0452:[C5H3NO+2H]+H+;103.0547:[C8H7]+;105.07:[C8H7+H]+H+;113.0366:[C5H5NO2+H]+H+;115.054:[C9H9-2H]+;116.0504:[C9H9-H]+;121.0646:[C8H7O+H]+H+;130.0406:[C8H6NO-2H]+;132.0442:[C8H6NO]+;133.0477:[C8H7NO]+;134.0593:[C8H7NO]+H+;142.0651:[C10H9N-H]+;143.0675:[C10H9N]+;148.0388:[C8H7NO2-H]+;148.0748:[C9H8NO+H]+H+;150.0525:[C8H8NO2]+;150.0916:[C9H10NO+H]+H+;160.0759:[C10H9NO]+H+;161.0787:[C10H9NO+H]+H+;162.0492:[C9H8NO2]+ UHFFFAOYSA KXQWCRLRAIPWKX 635.133650733504 77.0384_54.1;85.0272_22.5;90.0459_50.0;91.0537_70.8;95.0489_66.6;96.0452_19.6;103.0547_99.9;105.07_45.8;113.0366_15.0;115.054_266.4;116.0504_54.1;121.0646_362.1;130.0406_17.5;132.0442_582.8;133.0477_70.8;134.0593_17.1;142.0651_233.1;143.0675_13.7;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 25 55 226 226_CNP0141279 0.5419082541155128
0.6548758272642995 InChI=1S/C10H11NO2/c1-13-10(12)7-8-11-9-5-3-2-4-6-9/h2-8,11H,1H3 305.0;305.0;305.0;1784.0;712.0;612.0;1224.0;448.0;348.0;348.0;448.0;1784.0;1103.0;1203.0;1584.0;1303.0;1584.0;1684.0;1684.0;1203.0;1324.0;2067.0;843.0;743.0;360.0 2 77.0384:[c]1[c][c][c][c][c]1;85.0272:[C]=[C]C(=O)O[C];93.0575:[c]1[c][c][c]c([c]1)[N];96.0452:[C](=[C][C]=O)[N][c][c];104.0495:[c]1[c][c][c]c([c]1)[N][C];106.0653:[c]1[c][c][c]c([c]1)[N][C];113.0366:[C](=[C]C(=O)O[C])[N][c];117.0575:[c]1[c][c][c]c([c]1)[N][C]=[C];118.0641:[c]1[c][c][c]c([c]1)[N][C]=[C];119.0703:[c]1[c][c][c]c([c]1)[N][C]=[C];120.0814:[c]1[c][c][c]c([c]1)[N][C]=[C];130.0406:[c]([c])c([c][c])[N][C]=[C][C]=O;130.0648:[c]1[c][c][c]c([c]1)[N][C]=[C][C];131.0716:[c]1[c][c][c]c([c]1)[N][C]=[C][C];132.0442:[c]([c])c([c][c])[N][C]=[C][C]=O;132.0808:[c]1[c][c][c]c([c]1)[N][C]=[C][C];133.0477:[c]([c])c([c][c])[N][C]=[C][C]=O;134.0593:[c]([c])c([c][c])[N][C]=[C][C]=O;148.0388:[c]([c])c([c][c])[N][C]=[C]C(=O)[O];148.0748:[c]1[c][c][c]c([c]1)[N][C]=[C][C][O];150.0525:[c]([c])c([c])[N][C]=[C]C(=O)O[C];150.0916:[c]([c])c([c][c])[N][C]=[C][C]O[C];160.0759:[c]1[c][c][c]c([c]1)[N][C]=[C][C]O[C];161.0787:[c]1[c][c][c]c([c]1)[N][C]=[C][C]O[C];162.0492:[c]1[c][c][c]c([c]1)[N][C]=[C]C(=O)[O] 177.078978592 CNP0065304 C10H11NO2 77.0384:[C6H5]+;85.0272:[C4H5O2]+;93.0575:[C6H6N]+H+;96.0452:[C5H3NO+2H]+H+;104.0495:[C7H7N-H]+;106.0653:[C7H7N]+H+;113.0366:[C5H6NO2]+H+;117.0575:[C8H8N-H]+;118.0641:[C8H8N]+;119.0703:[C8H8N]+H+;120.0814:[C8H8N+H]+H+;130.0406:[C8H6NO-2H]+;130.0648:[C9H7N]+H+;131.0716:[C9H7N+H]+H+;132.0442:[C8H6NO]+;132.0808:[C9H7N+2H]+H+;133.0477:[C8H6NO]+H+;134.0593:[C8H6NO+H]+H+;148.0388:[C8H7NO2-H]+;148.0748:[C9H8NO+H]+H+;150.0525:[C8H9NO2-H]+;150.0916:[C9H10NO+H]+H+;160.0759:[C10H11NO-H]+;161.0787:[C10H11NO]+;162.0492:[C9H8NO2]+ UHFFFAOYSA DLMNOVFTAIOSQN 626.9759645260443 77.0384_54.1;85.0272_22.5;93.0575_41.6;96.0452_19.6;104.0495_120.7;106.0653_87.4;113.0366_15.0;117.0575_283.1;118.0641_129.0;119.0703_15.4;120.0814_91.6;130.0406_17.5;130.0648_116.6;131.0716_29.6;132.0442_582.8;132.0808_666.0;133.0477_70.8;134.0593_17.1;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 25 55 226 226_CNP0065304 0.5229424734580358
0.6305282166266709 InChI=1S/C10H11NO2/c1-11-10(12)9-8(13-9)7-5-3-2-4-6-7/h2-6,8-9H,1H3,(H,11,12) 348.0;973.0;2037.0;1684.0;808.0;708.0;1584.0;708.0;1584.0;1672.0;1684.0;1280.0;1068.0;1180.0;1629.0;1125.0;1324.0;1168.0;2044.0;360.0;1224.0;460.0;305.0;448.0 2 77.0384:[c]1[c][c][c][c][c]1;85.0272:[C]1([c])[C]([C][O])O1;89.0384:C([C][O])(=N[C])[O];90.0459:[c]1[c][c][c]c([c]1)[C];91.0537:[c]1[c][c][c]c([c]1)[C];95.0489:[c]([c])c([c])[C]1[C]O1;96.0452:[C]1([c])[C]([C]=N[C])O1;103.0547:[c]1[c][c][c]c([c]1)[C][C];105.07:[c]1[c][c][c]c([c]1)[C][C];113.0366:[C]1([c])[C](C(=N[C])[O])O1;121.0646:[c]1[c][c][c]c([c]1)[C]2[C]O2;130.0406:[c]1[c][c][c]c([c]1)[C]2[C]([C])O2;132.0442:[c]([c])c([c])[C]1[C]([C]=N[C])O1;133.0477:[c]([c])c([c])[C]1[C]([C]=N[C])O1;134.0593:[c]([c])c([c])[C]1[C]([C]=N[C])O1;142.0651:[c]1[c][c][c]c([c]1)[C][C][C]=N[C];143.0675:[c]1[c][c][c]c([c]1)[C][C][C]=N[C];148.0388:[c]([c])c([c][c])[C]1[C](C(=[N])[O])O1;148.0748:[c]1[c][c][c]c([c]1)[C][C]C(=[N])[O];150.0525:[c]([c])c([c])[C]1[C](C(=N[C])[O])O1;150.0916:[c]([c])c([c][c])[C][C]C(=N[C])[O];160.0759:[c]1[c][c][c]c([c]1)[C]2[C]([C]=N[C])O2;161.0787:[c]1[c][c][c]c([c]1)[C]2[C]([C]=N[C])O2;162.0492:[c]1[c][c][c]c([c]1)[C]2[C](C(=[N])[O])O2 177.078978592 CNP0208614 C10H11NO2 77.0384:[C6H5]+;85.0272:[C4H2O2+2H]+H+;89.0384:[C3H5NO2+H]+H+;90.0459:[C7H6]+;91.0537:[C7H6]+H+;95.0489:[C6H5O+H]+H+;96.0452:[C5H4NO+H]+H+;103.0547:[C8H7]+;105.07:[C8H7+H]+H+;113.0366:[C5H6NO2]+H+;121.0646:[C8H7O+H]+H+;130.0406:[C9H5O]+H+;132.0442:[C8H7NO-H]+;133.0477:[C8H7NO]+;134.0593:[C8H7NO]+H+;142.0651:[C10H10N-2H]+;143.0675:[C10H10N-H]+;148.0388:[C8H7NO2-H]+;148.0748:[C9H8NO+H]+H+;150.0525:[C8H9NO2-H]+;150.0916:[C9H10NO+H]+H+;160.0759:[C10H9NO]+H+;161.0787:[C10H9NO+H]+H+;162.0492:[C9H8NO2]+ UHFFFAOYSA UYCDQXTXRZJINQ 603.6656421291988 77.0384_54.1;85.0272_22.5;89.0384_99.9;90.0459_50.0;91.0537_70.8;95.0489_66.6;96.0452_19.6;103.0547_99.9;105.07_45.8;113.0366_15.0;121.0646_362.1;130.0406_17.5;132.0442_582.8;133.0477_70.8;134.0593_17.1;142.0651_233.1;143.0675_13.7;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 24 55 226 226_CNP0208614 0.5361137625997766
0.5617398034006023 InChI=1S/C10H11NO2/c1-2-6-7(12)5-8-10(6)9(13-10)3-4-11-8/h2,5,9,11H,3-4H2,1H3 1573.0;1616.0;1244.0;1516.0;1144.0;1416.0;1044.0;1416.0;1044.0;960.0;1663.0;712.0;796.0;612.0;696.0;820.0;720.0;348.0;1880.0;1780.0;1680.0;1570.0 2 93.0575:[C]1[C][C][C]C(=[C])[N]1;95.0489:[C]([C])=[C][C]1[C]([C])O1;96.0452:[C]1[C][C]2[C]([C][N]1)O2;118.0641:[C]([C])=[C][C]1[C][N][C][C][C]1;119.0703:[C]([C])=[C][C]1[C][N][C][C][C]1;120.0814:[C]([C])=[C][C]1[C][N][C][C][C]1;121.0646:[C]([C])=[C]C1([C])[C]([C][C])O1;130.0406:[C]([C])=C1C([C]=[C][C]1[C][C])=O;131.0716:[C]([C])=[C][C]1C(=[C])[N][C][C][C]1;132.0442:[C]1[C][C]2C([C]=[C])(C(=[C])[N]1)O2;132.0808:[C]([C])=[C][C]1C(=[C])[N][C][C][C]1;133.0477:[C]1[C][C]2C([C]=[C])(C(=[C])[N]1)O2;133.0844:[C]([C])=[C][C]1C(=[C])[N][C][C][C]1;134.0593:[C]1[C][C]2C([C]=[C])(C(=[C])[N]1)O2;143.0675:[C]([C])=C1[C][C]=C2[C]1[C][C][C][N]2;148.0388:[C]1[C][C]2C3([C]C([C]=C3[N]1)=O)O2;148.0748:[C]([C])=[C]C12C(=[C])[N][C][C][C]1O2;150.0525:[C]1[C][C]2C3([C]C([C]=C3[N]1)=O)O2;150.0916:[C]([C])=[C]C12C(=[C])[N][C][C][C]1O2;160.0759:[C]([C])=C1C([C]=C2[C]1[C][C][C][N]2)=O;161.0787:[C]([C])=C1C([C]=C2[C]1[C][C][C][N]2)=O;162.0492:[C]1[C][C]2C3(C(=[C])C([C]=C3[N]1)=O)O2 177.078978592 CNP0268372 C10H11NO2 93.0575:[C6H7N]+;95.0489:[C6H7O]+;96.0452:[C5H6NO]+;118.0641:[C8H10N-2H]+;119.0703:[C8H10N-H]+;120.0814:[C8H10N]+;121.0646:[C8H9O]+;130.0406:[C9H8O-2H]+;131.0716:[C9H11N-2H]+;132.0442:[C8H8NO-2H]+;132.0808:[C9H11N-H]+;133.0477:[C8H8NO-H]+;133.0844:[C9H11N]+;134.0593:[C8H8NO]+;143.0675:[C10H11N-2H]+;148.0388:[C8H7NO2-H]+;148.0748:[C9H11NO-H]+;150.0525:[C8H7NO2]+H+;150.0916:[C9H11NO]+H+;160.0759:[C10H11NO-H]+;161.0787:[C10H11NO]+;162.0492:[C9H8NO2]+ UHFFFAOYSA HMBHMEJEJFRMFV 537.8078414056666 93.0575_41.6;95.0489_66.6;96.0452_19.6;118.0641_129.0;119.0703_15.4;120.0814_91.6;121.0646_362.1;130.0406_17.5;131.0716_29.6;132.0442_582.8;132.0808_666.0;133.0477_70.8;133.0844_62.4;134.0593_17.1;143.0675_13.7;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 22 55 226 226_CNP0268372 0.49200226712244377
0.4888558908206974 InChI=1S/C10H11NO2/c1-10(2,7-11)13-9-5-3-8(12)4-6-9/h3-6,12H,1-2H3 720.0;1684.0;1672.0;1572.0;1324.0;460.0;1224.0;696.0;1224.0;896.0;1324.0;360.0;460.0;348.0;1672.0 2 77.0384:[c]1[c][c][c][c][c]1;85.0272:[c]([c][c][O])[c][O];95.0489:[c]1[c]c([c][c][c]1)[O];96.0452:C([C])([C])(C#N)O[c];121.0646:[c]([c])c([c][c])O[C]([C])[C];132.0442:[c]([c])c([c][c])O[C]([C])C#N;133.0477:[c]([c])c([c][c])O[C]([C])C#N;134.0593:[c]([c])c([c])OC([C])([C])C#N;148.0388:[c]1[c]c([c][c]c1O[C]C#N)[O];148.0748:[c]([c])c([c][c])OC([C])([C])C#N;150.0525:[c]1[c]c([c][c]c1O[C]C#N)[O];150.0916:[c]([c])c([c][c])OC([C])([C])C#N;160.0759:[c]1[c][c][c][c]c1OC([C])([C])C#N;161.0787:[c]1[c][c][c][c]c1OC([C])([C])C#N;162.0492:[c]1[c]c([c][c]c1O[C]([C])C#N)[O] 177.078978592 CNP0191000 C10H11NO2 77.0384:[C6H4]+H+;85.0272:[C4H3O2+H]+H+;95.0489:[C6H5O+H]+H+;96.0452:[C5H6NO]+;121.0646:[C8H10O-H]+;132.0442:[C8H7NO-H]+;133.0477:[C8H7NO]+;134.0593:[C8H9NO-H]+;148.0388:[C8H5NO2]+H+;148.0748:[C9H10NO]+;150.0525:[C8H5NO2+2H]+H+;150.0916:[C9H10NO+H]+H+;160.0759:[C10H9NO]+H+;161.0787:[C10H9NO+H]+H+;162.0492:[C9H8NO2]+ UHFFFAOYSA CFKKDGVBALKSPQ 468.02902306217743 77.0384_54.1;85.0272_22.5;95.0489_66.6;96.0452_19.6;121.0646_362.1;132.0442_582.8;133.0477_70.8;134.0593_17.1;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 15 55 226 226_CNP0191000 0.47217408693038565
0.4836599912536293 InChI=1S/C10H11NO2/c12-11(13)10-5-3-9(4-6-10)7-8-1-2-8/h3-6,8H,1-2,7H2 653.0;1403.0;753.0;653.0;1303.0;653.0;1303.0;1931.0;1414.0;1001.0;796.0;1303.0;1101.0;696.0;1503.0;707.0;1772.0;607.0;1201.0;796.0;1101.0 2 77.0384:[c]1[c][c][c][c][c]1;89.0384:[c]1[c]c([c][c][c]1)[C];90.0459:[c]1[c]c([c][c][c]1)[C];91.0537:[c]1[c]c([c][c][c]1)[C];96.0452:[c]([c])c([c][c])N=O;103.0547:[c]1[c]c([c][c][c]1)[C][C];105.07:[c]1[c]c([c][c][c]1)[C][C];113.0366:[c]([c][c][C])[c]N(=O)=O;115.054:[c]1[c]c([c][c][c]1)[C][C][C];116.0504:[c]1[c]c([c][c][c]1)[C][C][C];132.0442:[c]1[c]c([c][c]c1N=O)[C][C];133.0477:[c]1[c]c([c][c]c1N=O)[C][C];134.0593:[c]1[c]c([c][c]c1N=O)[C][C];143.0675:[C]1[C][C]1[C]c2[c][c]c([c][c]2)[N];148.0388:[c]1[c]c([c][c]c1N(=O)=O)[C][C];148.0748:[c]1[c]c([c][c]c1N=O)[C][C][C];150.0525:[c]1[c]c([c][c]c1N(=O)=O)[C][C];150.0916:[c]1[c]c([c][c]c1N=O)[C][C][C];160.0759:[C]1[C][C]1[C]c2[c][c]c([c][c]2)N=O;161.0787:[C]1[C][C]1[C]c2[c][c]c([c][c]2)N=O;162.0492:[c]1[c]c([c][c]c1N(=O)=O)[C][C][C] 177.078978592 CNP0042578 C10H11NO2 77.0384:[C6H4]+H+;89.0384:[C7H6-H]+;90.0459:[C7H6]+;91.0537:[C7H6]+H+;96.0452:[C5H4NO+H]+H+;103.0547:[C8H7]+;105.07:[C8H7+H]+H+;113.0366:[C5H4NO2+2H]+H+;115.054:[C9H9-2H]+;116.0504:[C9H9-H]+;132.0442:[C8H7NO-H]+;133.0477:[C8H7NO]+;134.0593:[C8H7NO]+H+;143.0675:[C10H11N-2H]+;148.0388:[C8H7NO2-H]+;148.0748:[C9H9NO]+H+;150.0525:[C8H7NO2]+H+;150.0916:[C9H9NO+2H]+H+;160.0759:[C10H11NO-H]+;161.0787:[C10H11NO]+;162.0492:[C9H9NO2-H]+ UHFFFAOYSA GVEAGVFDOSZNJD 463.0544858949532 77.0384_54.1;89.0384_99.9;90.0459_50.0;91.0537_70.8;96.0452_19.6;103.0547_99.9;105.07_45.8;113.0366_15.0;115.054_266.4;116.0504_54.1;132.0442_582.8;133.0477_70.8;134.0593_17.1;143.0675_13.7;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 21 55 226 226_CNP0042578 0.48068148874352057
0.4836599912536293 InChI=1S/C10H11NO2/c12-11(13)10-4-2-1-3-9(10)7-8-5-6-8/h1-4,8H,5-7H2 653.0;1403.0;753.0;653.0;1303.0;653.0;1303.0;1931.0;1414.0;1001.0;796.0;1303.0;696.0;1101.0;1503.0;707.0;1772.0;607.0;1201.0;796.0;1101.0 2 77.0384:[c]1[c][c][c][c][c]1;89.0384:[c]1[c][c]c([C])[c][c]1;90.0459:[c]1[c][c]c([C])[c][c]1;91.0537:[c]1[c][c]c([C])[c][c]1;96.0452:[c]([c][c])[c][c]N=O;103.0547:[c]1[c][c]c([C][C])[c][c]1;105.07:[c]1[c][c]c([C][C])[c][c]1;113.0366:[c]([c])c([c][C])N(=O)=O;115.054:[c]1[c][c]c([C][C][C])[c][c]1;116.0504:[c]1[c][c]c([C][C][C])[c][c]1;132.0442:[c]1[c][c]c([C][C])c([c]1)N=O;133.0477:[c]1[c][c]c([C][C])c([c]1)N=O;134.0593:[c]1[c][c]c([C][C])c([c]1)N=O;143.0675:[c]1[c][c]c([C][C]2[C][C]2)c([c]1)[N];148.0388:[c]1[c][c]c([C][C])c([c]1)N(=O)=O;148.0748:[c]1[c][c]c([C][C][C])c([c]1)N=O;150.0525:[c]1[c][c]c([C][C])c([c]1)N(=O)=O;150.0916:[c]1[c][c]c([C][C][C])c([c]1)N=O;160.0759:[c]1[c][c]c([C][C]2[C][C]2)c([c]1)N=O;161.0787:[c]1[c][c]c([C][C]2[C][C]2)c([c]1)N=O;162.0492:[c]1[c][c]c([C][C][C])c([c]1)N(=O)=O 177.078978592 CNP0222313 C10H11NO2 77.0384:[C6H4]+H+;89.0384:[C7H6-H]+;90.0459:[C7H6]+;91.0537:[C7H6]+H+;96.0452:[C5H4NO+H]+H+;103.0547:[C8H7]+;105.07:[C8H7+H]+H+;113.0366:[C5H4NO2+2H]+H+;115.054:[C9H9-2H]+;116.0504:[C9H9-H]+;132.0442:[C8H7NO-H]+;133.0477:[C8H7NO]+;134.0593:[C8H7NO]+H+;143.0675:[C10H11N-2H]+;148.0388:[C8H7NO2-H]+;148.0748:[C9H9NO]+H+;150.0525:[C8H7NO2]+H+;150.0916:[C9H9NO+2H]+H+;160.0759:[C10H11NO-H]+;161.0787:[C10H11NO]+;162.0492:[C9H9NO2-H]+ UHFFFAOYSA WIYRCNYKODTPEW 463.0544858949532 77.0384_54.1;89.0384_99.9;90.0459_50.0;91.0537_70.8;96.0452_19.6;103.0547_99.9;105.07_45.8;113.0366_15.0;115.054_266.4;116.0504_54.1;132.0442_582.8;133.0477_70.8;134.0593_17.1;143.0675_13.7;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 21 55 226 226_CNP0222313 0.4794783154047381
0.4502214546274142 InChI=1S/C10H11NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2 753.0;348.0;1291.0;1191.0;1091.0;348.0;1784.0;1684.0;2036.0;1103.0;1355.0;348.0;1555.0;1203.0;843.0;1672.0;743.0;712.0;1967.0 2 77.0384:[c]1[c][c][c][c][c]1;85.0272:[C](=[C])[C]O[C]=O;93.0575:[c]1[c][c][c]c([c]1)[N];95.0489:[c]([c][c][c][C]=O)[c];96.0452:[c]([c])c([c][C]=O)[N];104.0495:[c]1[c][c]c(c([c]1)[N])[C];106.0653:[c]1[c][c]c(c([c]1)[N])[C];113.0366:c([c])([c][N])C(=O)O[C];121.0646:[C](=[C])[C]O[C][c][c][c][c];132.0442:[c]1[c][c]c(c([c]1)[N])[C]O[C];133.0477:[c]1[c][c]c(c([c]1)[N])[C]O[C];134.0593:[c]1[c][c]c(c([c]1)[N])[C]O[C];148.0388:[c]([c])c(c([c])C(=O)O[C][C])[N];148.0748:[c]1[c][c]c(c([c]1)[N])[C]O[C][C];150.0525:[c]1[c][c]c(c([c]1)[N])C(=O)O[C];150.0916:[c]1[c][c]c(c([c]1)[N])[C]O[C][C];160.0759:[C](=[C])[C]O[C]c1[c][c][c][c]c1[N];161.0787:[C](=[C])[C]O[C]c1[c][c][c][c]c1[N];162.0492:[c]1[c][c]c(c([c]1)[N])C(=O)O[C][C] 177.078978592 CNP0100004 C10H11NO2 77.0384:[C6H3+H]+H+;85.0272:[C4H5O2]+;93.0575:[C6H6N]+H+;95.0489:[C6H4O+2H]+H+;96.0452:[C5H4NO+H]+H+;104.0495:[C7H6N]+;106.0653:[C7H6N+H]+H+;113.0366:[C5H5NO2+H]+H+;121.0646:[C8H8O]+H+;132.0442:[C8H8NO-2H]+;133.0477:[C8H8NO-H]+;134.0593:[C8H8NO]+;148.0388:[C8H8NO2-2H]+;148.0748:[C9H9NO]+H+;150.0525:[C8H8NO2]+;150.0916:[C9H9NO+2H]+H+;160.0759:[C10H11NO-H]+;161.0787:[C10H11NO]+;162.0492:[C9H9NO2-H]+ UHFFFAOYSA UCANFCXAKYMFGA 431.0405408373975 77.0384_54.1;85.0272_22.5;93.0575_41.6;95.0489_66.6;96.0452_19.6;104.0495_120.7;106.0653_87.4;113.0366_15.0;121.0646_362.1;132.0442_582.8;133.0477_70.8;134.0593_17.1;148.0388_16.7;148.0748_14.6;150.0525_14.6;150.0916_34.1;160.0759_999.0;161.0787_91.6;162.0492_22.9 19 55 226 226_CNP0100004 0.4650442900441562
0.2846619587851653 InChI=1S/C10H11NO2/c1-12-8-4-3-7-5-6-11-9(7)10(8)13-2/h3-6,11H,1-2H3 720.0;2450.0;1324.0;720.0;820.0;920.0;1324.0;1836.0;1784.0;720.0;1684.0;920.0;720.0;2549.0;360.0;920.0;2550.0 2 77.0384:[c][c]c([c][c])[c];85.0272:[c]([c]O[C])O[C];93.0575:[c][c]c1[c][c]n[c]1;95.0489:[c]([c][c][c])[c]O[C];96.0452:[c]1[c][c]c([c][O])n1;104.0495:[c][c]c1[c][c]nc1[c];113.0366:[c]1[c]c2[c][c]nc2[c][c]1;115.054:c([c]O[C])([c][n])O[C];116.0504:[c]1[c]c2[c][c]nc2[c][c]1;121.0646:[c][c]c([c][c])[c][c]O[C];130.0406:[c]1[c]c2[c][c]nc2[c]c1[O];132.0442:[c]1[c]c2[c][c]nc2c([c]1)[O];133.0477:[c]1[c]c2[c][c]nc2c([c]1)[O];134.0593:[c]1[c]c2[c][c]nc2c([c]1)[O];148.0388:[c]1[c]c2[c][c]nc2c(c1[O])[O];150.0525:[c]1[c]c2[c][c]nc2c(c1[O])[O];162.0492:[c]1[c]c2[c][c]nc2c(c1[O])O[C] 177.078978592 CNP0017994 C10H11NO2 77.0384:[C6H4]+H+;85.0272:[C4H6O2-H]+;93.0575:[C6H5N+H]+H+;95.0489:[C6H6O]+H+;96.0452:[C5H3NO+2H]+H+;104.0495:[C7H4N+H]+H+;113.0366:[C8H3N]+;115.054:[C5H7NO2+H]+H+;116.0504:[C8H3N+2H]+H+;121.0646:[C8H7O+H]+H+;130.0406:[C8H4NO]+;132.0442:[C8H5NO]+H+;133.0477:[C8H5NO+H]+H+;134.0593:[C8H5NO+2H]+H+;148.0388:[C8H5NO2]+H+;150.0525:[C8H5NO2+2H]+H+;162.0492:[C9H8NO2]+ UHFFFAOYSA XYIMIJSUMIEFDG 272.53442369185416 77.0384_54.1;85.0272_22.5;93.0575_41.6;95.0489_66.6;96.0452_19.6;104.0495_120.7;113.0366_15.0;115.054_266.4;116.0504_54.1;121.0646_362.1;130.0406_17.5;132.0442_582.8;133.0477_70.8;134.0593_17.1;148.0388_16.7;150.0525_14.6;162.0492_22.9 17 55 226 226_CNP0017994 0.435566351977845
0.2843020130709986 InChI=1S/C10H11NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5H2,1-2H3 720.0;2114.0;1324.0;720.0;820.0;920.0;1324.0;1572.0;1784.0;720.0;1684.0;920.0;720.0;360.0;920.0;808.0 2 77.0384:[c][c]c([C][C])[c];85.0272:[c]([c]O[C])O[C];93.0575:[c][c]c([C]C#N)[c];95.0489:[c]([c][c][C])[c]O[C];96.0452:C([C][c][c][c][O])#N;104.0495:[c][c]c([C]C#N)[c][c];113.0366:[c]1[c]c([C]C#N)[c][c][c]1;116.0504:[c]1[c]c([C]C#N)[c][c][c]1;121.0646:[c]1[c]c([C])[c]c([c]1)O[C];130.0406:[c]1[c]c([C]C#N)[c][c]c1[O];132.0442:[c]1[c]c([C]C#N)[c]c([c]1)[O];133.0477:[c]1[c]c([C]C#N)[c]c([c]1)[O];134.0593:[c]1[c]c([C]C#N)[c]c([c]1)[O];148.0388:[c]1[c]c([C]C#N)[c]c(c1[O])[O];150.0525:[c]1[c]c([C]C#N)[c]c(c1[O])[O];162.0492:[c]1[c]c([C]C#N)[c]c(c1[O])O[C] 177.078978592 CNP0382012 C10H11NO2 77.0384:[C6H5]+;85.0272:[C4H6O2-H]+;93.0575:[C6H5N+H]+H+;95.0489:[C6H7O]+;96.0452:[C5H3NO+2H]+H+;104.0495:[C7H4N+H]+H+;113.0366:[C8H3N]+;116.0504:[C8H3N+2H]+H+;121.0646:[C8H7O+H]+H+;130.0406:[C8H4NO]+;132.0442:[C8H5NO]+H+;133.0477:[C8H5NO+H]+H+;134.0593:[C8H5NO+2H]+H+;148.0388:[C8H5NO2]+H+;150.0525:[C8H5NO2+2H]+H+;162.0492:[C9H8NO2]+ UHFFFAOYSA ASLSUMISAQDOOB 272.1898128482086 77.0384_54.1;85.0272_22.5;93.0575_41.6;95.0489_66.6;96.0452_19.6;104.0495_120.7;113.0366_15.0;116.0504_54.1;121.0646_362.1;130.0406_17.5;132.0442_582.8;133.0477_70.8;134.0593_17.1;148.0388_16.7;150.0525_14.6;162.0492_22.9 16 55 226 226_CNP0382012 0.41891416482421423
0.2620033399416834 InChI=1S/C10H11NO2/c1-12-9-5-7-3-4-11-8(7)6-10(9)13-2/h3-6,11H,1-2H3 720.0;2450.0;1324.0;720.0;820.0;920.0;1324.0;1837.0;2448.0;720.0;1684.0;920.0;720.0;360.0;920.0;2550.0 2 77.0384:[c][c]c([c])[c][c];85.0272:[c]([c]O[C])O[C];93.0575:[c]1[c]c([c])c([c])n1;95.0489:[c][c][c][c][c]O[C];96.0452:[c]([c][c]O[C])n[c];104.0495:[c]1[c]c([c])c([c][c])n1;113.0366:[c]1[c]c2[c][c][c][c]c2n1;116.0504:[c]1[c]c2[c][c][c][c]c2n1;121.0646:[c][c]c([c])[c][c][c]O[C];130.0406:[c]1[c]c2[c]c([c][c]c2n1)[O];132.0442:[c]1[c]c2[c][c]c([c]c2n1)[O];133.0477:[c]1[c]c2[c][c]c([c]c2n1)[O];134.0593:[c]1[c]c2[c][c]c([c]c2n1)[O];148.0388:[c]1[c]c2[c]c(c([c]c2n1)[O])[O];150.0525:[c]1[c]c2[c]c(c([c]c2n1)[O])[O];162.0492:[c]1[c]c2[c]c(c([c]c2n1)O[C])[O] 177.078978592 CNP0018454 C10H11NO2 77.0384:[C6H4]+H+;85.0272:[C4H6O2-H]+;93.0575:[C6H5N+H]+H+;95.0489:[C6H6O]+H+;96.0452:[C5H6NO]+;104.0495:[C7H4N+H]+H+;113.0366:[C8H3N]+;116.0504:[C8H3N+2H]+H+;121.0646:[C8H7O+H]+H+;130.0406:[C8H4NO]+;132.0442:[C8H5NO]+H+;133.0477:[C8H5NO+H]+H+;134.0593:[C8H5NO+2H]+H+;148.0388:[C8H5NO2]+H+;150.0525:[C8H5NO2+2H]+H+;162.0492:[C9H8NO2]+ UHFFFAOYSA QODBZRNBPUPLEZ 250.84113648721512 77.0384_54.1;85.0272_22.5;93.0575_41.6;95.0489_66.6;96.0452_19.6;104.0495_120.7;113.0366_15.0;116.0504_54.1;121.0646_362.1;130.0406_17.5;132.0442_582.8;133.0477_70.8;134.0593_17.1;148.0388_16.7;150.0525_14.6;162.0492_22.9 16 55 226 226_CNP0018454 0.43016819922924054
1.0 InChI=1S/C9H14N2O3/c1-5(12)7-9(14)11-4-2-3-6(11)8(13)10-7/h5-7,12H,2-4H2,1H3,(H,10,13) 653.0;753.0;1061.0;1671.0;958.0;1639.0;1857.0;696.0;696.0;1201.0;1001.0;1001.0;1101.0;1714.0;753.0;1113.0;1213.0;448.0;1101.0;1506.0;653.0;360.0;460.0 2 70.0649:[C]1[C][C][N][C]1;71.069:[C]1[C][C][N][C]1;74.0598:[C]([C])([C][N])[O];83.048:[C]([C][C])[C][C][O];84.0446:[C]([C])[C]C(=[N])[O];84.0795:[C]1[C][C]N([C]1)[C];95.9997:[C]([C]N([C])[C]=O)[O];98.0593:[C]1[C][C]N([C]1)[C]=O;102.0543:[C]([C])([C]N=[C][O])[O];114.0538:C=1([C][N]C([C]N1)=O)[O];125.0706:[C]1[C][C][N][C]1C(=N[C])[O];126.0739:[C]1[C][C][N][C]1C(=N[C])[O];127.0873:[C]1[C][C][N][C]1C(=N[C])[O];130.0651:[C]([C])([C](C([N][C])=O)[N])[O];142.067:[C]1[C][C]N([C]1C(=[N])[O])[C]=O;153.1024:[C]1[C][C][N][C]1C(=N[C][C][C])[O];154.1054:[C]1[C][C][N][C]1C(=N[C][C][C])[O];155.0794:[C]1[C][C]N2[C]1C(=N[C]C2=O)[O];157.0962:[C]1[C][C][N][C]1C(=N[C][C][O])[O];159.0912:[C]([C])([C]([C]=O)N=C([C][C])[O])[O];171.1121:[C]1[C][C][N][C]1C(=N[C][C]([C])[O])[O];181.0976:[C]1[C][C]N2[C]1C(=N[C]([C][C])C2=O)[O];182.1004:[C]1[C][C]N2[C]1C(=N[C]([C][C])C2=O)[O] 198.100442308 CNP0086706 C9H14N2O3 70.0649:[C4H7N]+H+;71.069:[C4H7N+H]+H+;74.0598:[C3H6NO+H]+H+;83.048:[C5H8O-H]+;84.0446:[C4H6NO]+;84.0795:[C5H7N+2H]+H+;95.9997:[C4H4NO2-2H]+;98.0593:[C5H7NO]+H+;102.0543:[C4H7NO2]+H+;114.0538:[C4H3N2O2+2H]+H+;125.0706:[C6H9N2O]+;126.0739:[C6H9N2O]+H+;127.0873:[C6H9N2O+H]+H+;130.0651:[C5H8N2O2+H]+H+;142.067:[C6H8N2O2+H]+H+;153.1024:[C8H11N2O+H]+H+;154.1054:[C8H11N2O+2H]+H+;155.0794:[C7H9N2O2+H]+H+;157.0962:[C7H11N2O2+H]+H+;159.0912:[C7H10NO3+2H]+H+;171.1121:[C8H14N2O2]+H+;181.0976:[C9H12N2O2]+H+;182.1004:[C9H12N2O2+H]+H+ UHFFFAOYSA UBLWFFBGMBRBMC 399.475657644893 70.0649_275.5;71.069_14.5;74.0598_29.7;83.048_23.3;84.0446_39.4;84.0795_10.0;95.9997_11.2;98.0593_9.7;102.0543_15.1;114.0538_19.4;125.0706_214.9;126.0739_25.7;127.0873_14.5;130.0651_39.4;142.067_11.2;153.1024_999.0;154.1054_72.7;155.0794_11.5;157.0962_30.3;159.0912_15.4;171.1121_22.7;181.0976_302.7;182.1004_48.4 23 27 231 231_CNP0086706 1.0
0.995962477540264 InChI=1S/C9H14N2O3/c1-5-9(13)11(3)7(6(2)14-4)8(12)10-5/h6-7H,1H2,2-4H3,(H,10,12) 1113.0;1213.0;1466.0;1278.0;610.0;753.0;970.0;1058.0;710.0;970.0;970.0;1070.0;915.0;1113.0;1113.0;1213.0;958.0;1058.0;961.0;653.0;360.0;460.0 2 70.0649:[C]([C])[C][N][C];71.069:[C]([C])[C][N][C];74.0598:[C]([C][N][C])[O];83.048:[C]([C])([C][C])O[C];84.0446:[C](=[C])C([N][C])=O;95.9997:C(=[C])([C]=O)N=[C][O];98.0593:[C]([C])([C][C]=[N])O[C];102.0543:[C]([C]O[C])C(=[N])[O];114.0538:[C]([C])([C]C(=[N])[O])O[C];125.0706:[C]([C])([C]([C]=[N])[N][C])O[C];126.0739:[C]([C])([C]([C]=[N])[N][C])O[C];127.0873:[C]([C])([C]([C]=[N])[N][C])O[C];130.0651:[C]([C])([C](C(=[N])[O])[N])O[C];142.067:[C]([C])[C](C(=[N])[O])N([C])[C]=O;153.1024:[C](=[C])N=[C][C]([C]([C])O[C])[N][C];154.1054:[C](=[C])N=[C][C]([C]([C])O[C])[N][C];155.0794:[C](=[C])N=C([C]([C]([C])O[C])[N])[O];157.0962:[C](=[C])N=C([C]([C]([C])O[C])[N])[O];159.0912:[C]([C])([C]([C][O])N([C])[C]=O)O[C];171.1121:[C](=[C])N=C([C]([C]([C])O[C])[N][C])[O];181.0976:C1(=[C])C(N([C])[C]([C]([C])O[C])[C]=N1)=O;182.1004:C1(=[C])C(N([C])[C]([C]([C])O[C])[C]=N1)=O 198.100442308 CNP0350924 C9H14N2O3 70.0649:[C4H6N+H]+H+;71.069:[C4H6N+2H]+H+;74.0598:[C3H5NO+2H]+H+;83.048:[C5H6O]+H+;84.0446:[C4H5NO]+H+;95.9997:[C4H3NO2-H]+;98.0593:[C5H7NO]+H+;102.0543:[C4H6NO2+H]+H+;114.0538:[C5H9NO2-H]+;125.0706:[C6H9N2O]+;126.0739:[C6H9N2O]+H+;127.0873:[C6H9N2O+H]+H+;130.0651:[C5H9N2O2]+H+;142.067:[C6H8N2O2+H]+H+;153.1024:[C8H11N2O+H]+H+;154.1054:[C8H11N2O+2H]+H+;155.0794:[C7H11N2O2]+;157.0962:[C7H11N2O2+H]+H+;159.0912:[C7H12NO3]+H+;171.1121:[C8H14N2O2]+H+;181.0976:[C9H12N2O2]+H+;182.1004:[C9H12N2O2+H]+H+ UHFFFAOYSA GXNDDRVCUBWYBN 397.862765705034 70.0649_275.5;71.069_14.5;74.0598_29.7;83.048_23.3;84.0446_39.4;95.9997_11.2;98.0593_9.7;102.0543_15.1;114.0538_19.4;125.0706_214.9;126.0739_25.7;127.0873_14.5;130.0651_39.4;142.067_11.2;153.1024_999.0;154.1054_72.7;155.0794_11.5;157.0962_30.3;159.0912_15.4;171.1121_22.7;181.0976_302.7;182.1004_48.4 22 27 231 231_CNP0350924 0.9978161716457554
0.9471384474857424 InChI=1S/C9H14N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14) 1409.0;1001.0;1056.0;1409.0;1001.0;1774.0;1101.0;1774.0;1674.0;653.0;1158.0;958.0;970.0;1070.0;958.0;1058.0;610.0;360.0;460.0 2 83.048:[C]([C])([C])[C][C][O];84.0446:[C]([C])[C]C(=[N])[O];95.9997:N(=[C])C(N=[C][O])=O;97.0759:[C]([C])([C])[C]([C])[C][O];98.0593:[C]([C])([C])[C]C(=[N])[O];111.0436:[C]([C])([C])[C]([C][O])[C][O];114.0538:[C]([C])[C]C(=N[C]=O)[O];125.0706:[C]([C])([C])C([C])([C][O])[C][O];126.0739:[C]([C])([C])C([C])([C][O])[C][O];127.0873:[C]([C])[C]([C]([C])[C])C(=[N])[O];130.0651:[C]([C])[C](C(=[N])[O])C(=[N])[O];142.067:[C]([C])([C])[C](C(=[N])[O])C(=[N])[O];153.1024:[C]([C])C([C]([C])[C])([C]=[N])C(=[N])[O];154.1054:[C]([C])C([C]([C])[C])([C]=[N])C(=[N])[O];155.0794:[C]([C])([C])C([C])(C(=[N])[O])C(=[N])[O];157.0962:[C]([C])([C])C([C])(C(=[N])[O])C(=[N])[O];171.1121:[C]([C])C([C]([C])[C])(C(=[N])[O])C(=[N])[O];181.0976:[C]([C])C1([C]([C])[C])[C]=NC(N=C1[O])=O;182.1004:[C]([C])C1([C]([C])[C])[C]=NC(N=C1[O])=O 198.100442308 CNP0114555 C9H14N2O3 83.048:[C5H8O-H]+;84.0446:[C4H6NO]+;95.9997:[C3N2O2]+;97.0759:[C6H10O-H]+;98.0593:[C5H8NO]+;111.0436:[C6H9O2-2H]+;114.0538:[C5H6NO2+H]+H+;125.0706:[C7H11O2-2H]+;126.0739:[C7H11O2-H]+;127.0873:[C7H13NO]+;130.0651:[C5H7N2O2+2H]+H+;142.067:[C6H9N2O2]+H+;153.1024:[C8H12N2O]+H+;154.1054:[C8H12N2O+H]+H+;155.0794:[C7H11N2O2]+;157.0962:[C7H11N2O2+H]+H+;171.1121:[C8H14N2O2]+H+;181.0976:[C9H12N2O2]+H+;182.1004:[C9H12N2O2+H]+H+ UHFFFAOYSA HHLXJTDUHFBYAU 378.35875419013 83.048_23.3;84.0446_39.4;95.9997_11.2;97.0759_75.7;98.0593_9.7;111.0436_17.0;114.0538_19.4;125.0706_214.9;126.0739_25.7;127.0873_14.5;130.0651_39.4;142.067_11.2;153.1024_999.0;154.1054_72.7;155.0794_11.5;157.0962_30.3;171.1121_22.7;181.0976_302.7;182.1004_48.4 19 27 231 231_CNP0114555 0.9696457102690587
0.9306611430039992 InChI=1S/C9H14N2O3/c1-4-14-8(12)7-5(2)10-9(13)11-6(7)3/h5H,4H2,1-3H3,(H2,10,11,13) 1213.0;1113.0;1058.0;1213.0;1070.0;753.0;1101.0;348.0;348.0;448.0;1378.0;1661.0;1661.0;460.0;1466.0;1018.0;360.0;460.0 2 71.069:[C]([C])N=[C][N];84.0446:C([C])(=[C][C]=O)[N];84.0795:[C]([C])[C]=C([C])[N];95.9997:C([C])(=[C]C(=O)[O])[N];97.0759:[C]([C])C(=[C][C])[C]=O;111.0436:[C]([C])OC([C]=[C][C])=O;114.0538:C([C])(=[C]C(=O)O[C])[N];125.0706:[C]1([C])[C]=C([C])[N]C(=N1)[O];126.0739:[C]1([C])[C]=C([C])[N]C(=N1)[O];127.0873:[C]1([C])[C]=C([C])[N]C(=N1)[O];142.067:[C]([C])(C(=C([C])[N])C(=O)[O])[N];153.1024:[C]([C])O[C]C([C]([C])[N])=C([C])[N];154.1054:[C]([C])O[C]C([C]([C])[N])=C([C])[N];155.0794:[C]1([C])C(=C([C])[N]C(=N1)[O])[C]=O;157.0962:[C]([C])(C(=C([C])[N])C(=O)O[C])[N];171.1121:[C]([C])OC(C([C]([C])[N])=C([C])[N])=O;181.0976:[C]([C])OC(C=1[C]([C])N=[C][N]C1[C])=O;182.1004:[C]([C])OC(C=1[C]([C])N=[C][N]C1[C])=O 198.100442308 CNP0049097 C9H14N2O3 71.069:[C3H4N2+2H]+H+;84.0446:[C4H4NO+H]+H+;84.0795:[C5H8N+H]+H+;95.9997:[C4H4NO2-2H]+;97.0759:[C6H7O+H]+H+;111.0436:[C6H8O2-H]+;114.0538:[C5H6NO2+H]+H+;125.0706:[C6H9N2O]+;126.0739:[C6H9N2O]+H+;127.0873:[C6H9N2O+H]+H+;142.067:[C6H8N2O2+H]+H+;153.1024:[C8H13N2O]+;154.1054:[C8H13N2O]+H+;155.0794:[C7H9N2O2+H]+H+;157.0962:[C7H10N2O2+2H]+H+;171.1121:[C8H13N2O2+H]+H+;181.0976:[C9H12N2O2]+H+;182.1004:[C9H12N2O2+H]+H+ UHFFFAOYSA JFHAMNVZHGKQDQ 371.7764721460704 71.069_14.5;84.0446_39.4;84.0795_10.0;95.9997_11.2;97.0759_75.7;111.0436_17.0;114.0538_19.4;125.0706_214.9;126.0739_25.7;127.0873_14.5;142.067_11.2;153.1024_999.0;154.1054_72.7;155.0794_11.5;157.0962_30.3;171.1121_22.7;181.0976_302.7;182.1004_48.4 18 27 231 231_CNP0049097 0.9628953170085777
0.879007624450451 InChI=1S/C9H14N2O3/c1-6(12)11-3-7-8(4-11)14-5-9(13)10(7)2/h7-8H,3-5H2,1-2H3 1070.0;1170.0;1561.0;1363.0;796.0;1201.0;970.0;958.0;1113.0;1320.0;696.0;970.0;970.0;958.0;710.0;1451.0;1396.0;305.0;405.0;653.0;820.0;720.0 2 70.0649:[C]1[C][N][C][C]1;71.069:[C]1[C][N][C][C]1;74.0598:[C]([C][N][C])[O];83.048:[C]([C])[C]([C])O[C];84.0446:C([C])(N([C])[C])=O;95.9997:[C]1[C][N]C([C]O1)=O;97.0759:[C]1([C][N][C][C]1)[N][C];98.0593:[C]1[C][N][C][C]1O[C];102.0543:C([C])([N][C][C][O])=O;111.0436:[C]([C])[C]([C])O[C][C]=O;114.0538:[C]1[C]N([C])C([C]O1)=O;125.0706:C([C])(N1[C][C]([C][C]1)[N])=O;126.0739:C([C])(N1[C][C]([C][C]1)[N])=O;127.0873:[C]1([C][N][C][C]1O[C])[N][C];142.067:[C]12[C][N][C][C]1O[C]C([N]2)=O;153.1024:[C]([C])N1[C][C]([C][C]1)N([C])[C]=O;154.1054:[C]([C])N1[C][C]([C]([C]1)O[C])[N][C];155.0794:[C]12[C][N][C][C]1O[C]C(N2[C])=O;157.0962:[C]12[C][N][C][C]1O[C]C(N2[C])=O;171.1121:C([C])(N1[C][C]([C]([C]1)O[C])[N][C])=O;181.0976:C([C])(N1[C][C]([C][C]1)N([C])C([C])=O)=O;182.1004:C([C])(N1[C][C]([C][C]1)N([C])C([C])=O)=O 198.100442308 CNP0062176 C9H14N2O3 70.0649:[C4H6N+H]+H+;71.069:[C4H6N+2H]+H+;74.0598:[C3H5NO+2H]+H+;83.048:[C5H8O-H]+;84.0446:[C4H7NO-H]+;95.9997:[C4H4NO2-2H]+;97.0759:[C5H9N2]+;98.0593:[C5H8NO]+;102.0543:[C4H6NO2+H]+H+;111.0436:[C6H8O2-H]+;114.0538:[C5H7NO2]+H+;125.0706:[C6H9N2O]+;126.0739:[C6H9N2O]+H+;127.0873:[C6H11N2O]+;142.067:[C6H8N2O2+H]+H+;153.1024:[C8H12N2O]+H+;154.1054:[C8H14N2O]+;155.0794:[C7H11N2O2]+;157.0962:[C7H11N2O2+H]+H+;171.1121:[C8H14N2O2]+H+;181.0976:[C9H14N2O2-H]+;182.1004:[C9H14N2O2]+ UHFFFAOYSA IAFZDRRKGPWSHG 351.14214885221907 70.0649_275.5;71.069_14.5;74.0598_29.7;83.048_23.3;84.0446_39.4;95.9997_11.2;97.0759_75.7;98.0593_9.7;102.0543_15.1;111.0436_17.0;114.0538_19.4;125.0706_214.9;126.0739_25.7;127.0873_14.5;142.067_11.2;153.1024_999.0;154.1054_72.7;155.0794_11.5;157.0962_30.3;171.1121_22.7;181.0976_302.7;182.1004_48.4 22 27 231 231_CNP0062176 0.9316137527731132
0.6339831653231892 InChI=1S/C9H14N2O3/c1-6-7(11-3-2-10-6)4-8(13)9(14)5-12/h2-3,8-9,12-14H,4-5H2,1H3 1774.0;1574.0;1572.0;1773.0;1574.0;1773.0;1774.0;1585.0;896.0;1586.0;1773.0;1574.0;1574.0;1586.0;1786.0;1226.0;360.0;460.0 2 70.0649:c([C])([c][C])[n];83.048:[c]([C])[c][C][C][O];84.0446:[c]([C][C][O])n[c];97.0759:c([C])(c([C])n[c])[n];98.0593:c([C])([c][C][C][O])[n];102.0543:[c]([C][C]([C][O])[O])[n];111.0436:[c]([C])[c][C][C]([C][O])[O];114.0538:[c]([C][C]([C]([C])[O])[O])[n];125.0706:[c]1[c]n[c]c([C][C][O])n1;126.0739:[c]([C])[c][C][C]([C]([C])[O])[O];127.0873:c([C])(c([C][C][O])n[c])[n];130.0651:[c]([C][C]([C]([C][O])[O])[O])[c];142.067:c([C])(c([C][C]([C][O])[O])[n])[n];155.0794:c([C])(c([C][C]([C]([C])[O])[O])[n])[n];157.0962:c([C])(c([C][C]([C]([C])[O])[O])[n])[n];159.0912:c([C])([c][C][C]([C]([C][O])[O])[O])[n];181.0976:[c]1[c]nc([C])c([C][C]([C]([C])[O])[O])n1;182.1004:[c]1[c]nc([C])c([C][C]([C]([C])[O])[O])n1 198.100442308 CNP0115556 C9H14N2O3 70.0649:[C4H5N+2H]+H+;83.048:[C5H7O]+;84.0446:[C4H5NO]+H+;97.0759:[C5H6N2+2H]+H+;98.0593:[C5H7NO]+H+;102.0543:[C4H5NO2+2H]+H+;111.0436:[C6H9O2-2H]+;114.0538:[C5H7NO2]+H+;125.0706:[C6H6N2O+2H]+H+;126.0739:[C7H10O2]+;127.0873:[C6H8N2O+2H]+H+;130.0651:[C6H9O3]+H+;142.067:[C6H9N2O2]+H+;155.0794:[C7H10N2O2]+H+;157.0962:[C7H10N2O2+2H]+H+;159.0912:[C7H12NO3]+H+;181.0976:[C9H12N2O2]+H+;182.1004:[C9H12N2O2+H]+H+ UHFFFAOYSA KIUSNPVZHFRLAJ 253.260841903272 70.0649_275.5;83.048_23.3;84.0446_39.4;97.0759_75.7;98.0593_9.7;102.0543_15.1;111.0436_17.0;114.0538_19.4;125.0706_214.9;126.0739_25.7;127.0873_14.5;130.0651_39.4;142.067_11.2;155.0794_11.5;157.0962_30.3;159.0912_15.4;181.0976_302.7;182.1004_48.4 18 27 231 231_CNP0115556 0.7926225699609316
1.0 InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H 1224.0;1224.0;2261.0;348.0;348.0 2 50.0156:C(#[C])[c][c];51.023:C(#[C])[c][c];74.0154:[c]([c])c([C])[c][c];77.0388:[c]1[c][c][c][c][c]1;78.0412:[c]1[c][c][c][c][c]1 102.046950192 CNP0227628 C8H6 50.0156:[C4H2]+;51.023:[C4H2]+H+;74.0154:[C6H4-2H]+;77.0388:[C6H5]+;78.0412:[C6H5]+H+ UHFFFAOYSA UEXCJVNBTNXOEH 137.43918260793566 50.0156_33.0;51.023_222.9;74.0154_84.5;77.0388_322.8;78.0412_35.3 5 9 360 360_CNP0227628 1.0
1.0 InChI=1S/C9H9NO2/c11-7-9(6-10-12)8-4-2-1-3-5-8/h1-7,10,12H 1324.0;348.0;1529.0;1060.0;1729.0;653.0;853.0;1629.0;1224.0;1572.0;348.0;448.0;222.0 2 77.0385:[c]1[c][c][c][c][c]1;79.0213:[c]([c])C(=[C])[C]=O;91.0542:[c]1[c][c][c]c([c]1)[C];95.0495:[c]([c])[c]C(=[C])[C]=O;103.0531:[c]1[c][c][c]c([c]1)[C]=[C];105.0698:[c]1[c][c][c]c([c]1)[C]=[C];107.0487:[c]([c])c([c])C(=[C])[C]=O;112.039:[c]([c])C(=[C][N][O])[C]=O;122.0593:[c]([c])c([c][c])[C]=[C][N][O];134.0598:[c]1[c][c][c]c([c]1)[C]=[C][N][O];136.0745:[c]1[c][c][c]c([c]1)[C]=[C][N][O];146.0607:[c]1[c][c][c]c([c]1)C(=[C][N])[C]=O;149.0468:[c]([c])c([c][c])C(=[C][N][O])[C]=O 163.063328528 CNP0028719 C9H9NO2 77.0385:[C6H5]+;79.0213:[C5H3O]+;91.0542:[C7H5+H]+H+;95.0495:[C6H4O+2H]+H+;103.0531:[C8H6]+H+;105.0698:[C8H6+2H]+H+;107.0487:[C7H5O+H]+H+;112.039:[C5H5NO2]+H+;122.0593:[C7H7NO]+H+;134.0598:[C8H8NO]+;136.0745:[C8H8NO+H]+H+;146.0607:[C9H7NO]+H+;149.0468:[C8H8NO2-H]+ UHFFFAOYSA SMIJNYOAPGHFBC 803.6267737063226 77.0385_247.4;79.0213_195.0;91.0542_290.2;95.0495_204.6;103.0531_180.8;105.0698_999.0;107.0487_280.7;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 13 34 1645 1645_CNP0028719 0.986427015013889
0.9750476223653152 InChI=1S/C9H9NO2/c1-7(6-11)8-4-2-3-5-9(8)10-12/h2-7H,1H3 348.0;653.0;1672.0;1672.0;1224.0;753.0;653.0;753.0;1324.0;1224.0;896.0;348.0;448.0;707.0 2 77.0385:[c]1[c][c][c][c][c]1;79.0213:[c]([c])[c][C][C]=O;91.0542:[c]([c][c][c][C][C])[c];95.0495:[c]([c])[c][C]([C])[C]=O;103.0531:[c]1[c][c]c([C][C])[c][c]1;105.0698:[c]1[c][c]c([C][C])[c][c]1;106.0726:[c]1[c][c]c([C][C])[c][c]1;107.0487:[c][c][c][c][C]([C])[C]=O;112.039:[C]([C])([C]=O)[c][c]N=O;122.0593:[c]1[c][c]c([C])c([c]1)N=O;134.0598:[c]1[c][c]c([C][C])c([c]1)N=O;136.0745:[c]1[c][c]c([C][C])c([c]1)N=O;146.0607:[c]1[c][c]c([C]([C])[C]=O)c([c]1)[N];149.0468:[c]1[c][c]c([C][C]=O)c([c]1)N=O 163.063328528 CNP0285375 C9H9NO2 77.0385:[C6H4]+H+;79.0213:[C5H4O-H]+;91.0542:[C7H8-H]+;95.0495:[C6H7O]+;103.0531:[C8H8-H]+;105.0698:[C8H8]+H+;106.0726:[C8H8+H]+H+;107.0487:[C7H8O-H]+;112.039:[C5H5NO2]+H+;122.0593:[C7H5NO+2H]+H+;134.0598:[C8H8NO]+;136.0745:[C8H8NO+H]+H+;146.0607:[C9H9NO-H]+;149.0468:[C8H6NO2]+H+ UHFFFAOYSA XFHQLVXJYPNPMB 783.574374971459 77.0385_247.4;79.0213_195.0;91.0542_290.2;95.0495_204.6;103.0531_180.8;105.0698_999.0;106.0726_166.5;107.0487_280.7;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 14 34 1645 1645_CNP0285375 1.0
0.974249917236935 InChI=1S/C9H9NO2/c1-7(12)10-9-5-3-2-4-8(9)6-11/h2-6H,1H3,(H,10,12) 348.0;653.0;1324.0;1148.0;1324.0;1356.0;1456.0;1556.0;405.0;1224.0;896.0;348.0;448.0;360.0 2 77.0385:[c]1[c][c][c][c][c]1;79.0213:[c][c][c][c][C]=O;91.0542:[c]1[c][c]c([C])[c][c]1;95.0495:[c]([c][c][c][C]=O)[c];103.0531:[c]1[c][c]c([C])c([c]1)[N];105.0463:[c]1[c][c]c([C])c([c]1)[N];106.0726:[c]1[c][c]c([C])c([c]1)[N];107.0487:[c]1[c][c]c([C]=O)[c][c]1;112.039:C([C])(=N[c][c][C]=O)[O];122.0593:[c]1[c][c][c]c([c]1)N=[C][O];134.0598:[c]1[c][c][c]c([c]1)N=C([C])[O];136.0745:[c]1[c][c][c]c([c]1)N=C([C])[O];146.0607:[c]1[c][c]c([C]=O)c([c]1)N=[C][C];149.0468:[c]1[c][c]c([C]=O)c([c]1)N=[C][O] 163.063328528 CNP0272351 C9H9NO2 77.0385:[C6H4]+H+;79.0213:[C5H4O-H]+;91.0542:[C7H5+H]+H+;95.0495:[C6H5O+H]+H+;103.0531:[C7H5N]+;105.0463:[C7H5N+H]+H+;106.0726:[C7H5N+2H]+H+;107.0487:[C7H5O+H]+H+;112.039:[C5H5NO2]+H+;122.0593:[C7H5NO+2H]+H+;134.0598:[C8H8NO]+;136.0745:[C8H8NO+H]+H+;146.0607:[C9H7NO]+H+;149.0468:[C8H6NO2]+H+ UHFFFAOYSA OWMJAQBUFVTERI 782.9333177727699 77.0385_247.4;79.0213_195.0;91.0542_290.2;95.0495_204.6;103.0531_180.8;105.0463_180.8;106.0726_166.5;107.0487_280.7;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 14 34 1645 1645_CNP0272351 0.9995530297883451
0.9581949107573564 InChI=1S/C9H9NO2/c11-9-10-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11) 653.0;348.0;2032.0;2142.0;708.0;1889.0;765.0;2197.0;665.0;765.0;708.0;1224.0;1784.0;973.0;1073.0;360.0 2 77.0385:[c]1[c][c][c][c][c]1;79.0213:[c]([c])c([c])[C][O];85.0277:[C]([C])([c])O[C][O];91.0542:[c]1[c][c][c]c([c]1)[C];95.0495:[c]([c])c([c])[C]([C])[O];103.0531:[c]1[c][c][c]c([c]1)[C][C];105.0463:[c]([c])c([c][c])[C][C][N];105.0698:[c]1[c][c][c]c([c]1)[C][C];106.0726:[c]1[c][c][c]c([c]1)[C][C];107.0487:[c]1[c][c][c]c([c]1)[C][O];112.039:[c]([c])[C]1[C]N=C([O])O1;122.0593:[c]([c])c([c])[C]1[C]N=[C]O1;134.0598:[c]1[c][c][c]c([c]1)[C]([C][N])[O];136.0745:[c]1[c][c][c]c([c]1)[C]([C][N])[O];146.0607:[c]1[c][c][c]c([c]1)[C]2[C]N=[C]O2;149.0468:[c]1[c][c][c]c([c]1)[C]OC(=[N])[O] 163.063328528 CNP0207381 C9H9NO2 77.0385:[C6H5]+;79.0213:[C5H4O-H]+;85.0277:[C4H4O2]+H+;91.0542:[C7H6]+H+;95.0495:[C6H6O]+H+;103.0531:[C8H8-H]+;105.0463:[C7H7N]+;105.0698:[C8H8]+H+;106.0726:[C8H8+H]+H+;107.0487:[C7H6O]+H+;112.039:[C5H5NO2]+H+;122.0593:[C7H5NO+2H]+H+;134.0598:[C8H8NO]+;136.0745:[C8H8NO+H]+H+;146.0607:[C9H7NO]+H+;149.0468:[C8H7NO2]+ UHFFFAOYSA ARILQDNHZGKJBK 770.031084713752 77.0385_247.4;79.0213_195.0;85.0277_171.3;91.0542_290.2;95.0495_204.6;103.0531_180.8;105.0463_180.8;105.0698_999.0;106.0726_166.5;107.0487_280.7;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 16 34 1645 1645_CNP0207381 0.9461481630475961
0.9438216457855384 InChI=1S/C9H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h2-3,5,11H,1,4H2,(H,10,12) 696.0;1213.0;1629.0;1213.0;1572.0;1013.0;1113.0;1213.0;1213.0;653.0;2284.0;653.0;753.0;653.0;360.0 2 77.0385:[c]1[c][c][c][c][c]1;79.0213:[c]([c]c([c])[O])[c];91.0542:[c]1[c][c][c]c([C])[c]1;95.0495:[c][c]c([c][c][C])[O];103.0531:[c]1[c][c][c]c([C])c1[N];105.0463:[c]1[c][c][c]c([C])c1[N];105.0698:[c]1[c][c][c]c([C][C])[c]1;106.0726:[c]1[c][c][c]c([C])c1[N];107.0487:[c]1[c]c([c]c([C])[c]1)[O];112.039:[c]([c][c][O])[c][N][C]=O;122.0593:[c]1[c]c([c]c([C])c1[N])[O];134.0598:[c]1[c]c([c]c([C][C])c1[N])[O];136.0745:[c]1[c]c([c]c([C][C])c1[N])[O];146.0607:[c]1[c][c][c]c2[C][C]C([N]c12)=O;149.0468:[c]1[c]c([c][c]c1[N]C([C])=O)[O] 163.063328528 CNP0247732 C9H9NO2 77.0385:[C6H2+2H]+H+;79.0213:[C5H4O-H]+;91.0542:[C7H4+2H]+H+;95.0495:[C6H6O]+H+;103.0531:[C7H5N]+;105.0463:[C7H5N+H]+H+;105.0698:[C8H6+2H]+H+;106.0726:[C7H5N+2H]+H+;107.0487:[C7H6O]+H+;112.039:[C5H4NO2+H]+H+;122.0593:[C7H7NO]+H+;134.0598:[C8H9NO-H]+;136.0745:[C8H9NO]+H+;146.0607:[C9H7NO]+H+;149.0468:[C8H7NO2]+ UHFFFAOYSA HOSGXJWQVBHGLT 758.4803441568239 77.0385_247.4;79.0213_195.0;91.0542_290.2;95.0495_204.6;103.0531_180.8;105.0463_180.8;105.0698_999.0;106.0726_166.5;107.0487_280.7;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 15 34 1645 1645_CNP0247732 0.9573307102307422
0.9343732695301966 InChI=1S/C9H9NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-6H,1H3,(H,10,12) 348.0;653.0;1324.0;1148.0;1324.0;1356.0;1456.0;1556.0;405.0;896.0;348.0;448.0;360.0 2 77.0385:[c]1[c][c][c][c][c]1;79.0213:[c][c]c([c])[C]=O;91.0542:[c]1[c]c([c][c][c]1)[C];95.0495:[c][c]c([c][c])[C]=O;103.0531:[c]1[c]c([c][c]c1[N])[C];105.0463:[c]1[c]c([c][c]c1[N])[C];106.0726:[c]1[c]c([c][c]c1[N])[C];107.0487:[c]1[c]c([c][c][c]1)[C]=O;122.0593:[c]1[c][c][c][c]c1N=[C][O];134.0598:[c]1[c][c][c][c]c1N=C([C])[O];136.0745:[c]1[c][c][c][c]c1N=C([C])[O];146.0607:[c]1[c]c([c][c]c1N=[C][C])[C]=O;149.0468:[c]1[c]c([c][c]c1N=[C][O])[C]=O 163.063328528 CNP0136176 C9H9NO2 77.0385:[C6H4]+H+;79.0213:[C5H4O-H]+;91.0542:[C7H5+H]+H+;95.0495:[C6H5O+H]+H+;103.0531:[C7H5N]+;105.0463:[C7H5N+H]+H+;106.0726:[C7H5N+2H]+H+;107.0487:[C7H5O+H]+H+;122.0593:[C7H5NO+2H]+H+;134.0598:[C8H8NO]+;136.0745:[C8H8NO+H]+H+;146.0607:[C9H7NO]+H+;149.0468:[C8H6NO2]+H+ UHFFFAOYSA SKLUWKYNZNXSLX 750.8873760299801 77.0385_247.4;79.0213_195.0;91.0542_290.2;95.0495_204.6;103.0531_180.8;105.0463_180.8;106.0726_166.5;107.0487_280.7;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 13 34 1645 1645_CNP0136176 0.9774614815691692
0.911609899236745 InChI=1S/C9H9NO2/c1-6(11)7-3-2-4-8(5-7)9(10)12/h2-5H,1H3,(H2,10,12) 348.0;696.0;1572.0;1967.0;1224.0;708.0;908.0;1191.0;1291.0;896.0;1772.0;448.0;1191.0;2067.0;360.0 2 77.0385:[c]1[c][c][c][c][c]1;79.0213:[c]([c][c])[c][C]=O;91.0542:[c]([c][c])c([c])[C][C];95.0495:[c]([c])c([c])C([C])=O;103.0531:[c]1[c][c]c([c][c]1)[C]=[N];105.0463:[c]1[c][c]c([c][c]1)[C]=[N];105.0698:[c]1[c][c][c][c]c1[C][C];106.0726:[c]1[c][c][c][c]c1[C][C];107.0487:[c]1[c][c][c][c]c1[C]=O;112.039:[c]([c][c]C(=[N])[O])[C]=O;122.0593:[c]1[c][c]c([c][c]1)C(=[N])[O];134.0598:[c]1[c][c]c([c]c1[C])C(=[N])[O];136.0745:[C]([C])c([c])[c]c([c])C(=[N])[O];146.0607:[c]1[c][c]c([c]c1C([C])=O)[C]=[N];149.0468:[c]1[c][c]c([c]c1[C]=O)C(=[N])[O] 163.063328528 CNP0209482 C9H9NO2 77.0385:[C6H4]+H+;79.0213:[C5H3O]+;91.0542:[C7H7]+;95.0495:[C6H6O]+H+;103.0531:[C7H4N]+H+;105.0463:[C7H4N+2H]+H+;105.0698:[C8H7+H]+H+;106.0726:[C8H7+2H]+H+;107.0487:[C7H4O+2H]+H+;112.039:[C5H3NO2+2H]+H+;122.0593:[C7H6NO+H]+H+;134.0598:[C8H6NO+H]+H+;136.0745:[C8H8NO+H]+H+;146.0607:[C9H7NO]+H+;149.0468:[C8H6NO2]+H+ UHFFFAOYSA VTBUZDRQHQPEQY 732.5941222023712 77.0385_247.4;79.0213_195.0;91.0542_290.2;95.0495_204.6;103.0531_180.8;105.0463_180.8;105.0698_999.0;106.0726_166.5;107.0487_280.7;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 15 34 1645 1645_CNP0209482 0.9354506852114283
0.8864163978489219 InChI=1S/C9H9NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-3,11H,4-5H2,(H,10,12) 696.0;1213.0;1629.0;1213.0;1877.0;1013.0;1684.0;1213.0;1784.0;653.0;1572.0;1061.0;961.0;1061.0;360.0 2 77.0385:[c]1[c][c][c][c][c]1;79.0213:[c][c][c]c([c])[O];91.0542:[c]1[c][c][c][c]c1[C];95.0495:[C][C]c([c])[c][c][O];103.0531:[c]1[c][c][c][c]c1[C][C];105.0463:[c]([c])c1[C][C][C]=N[c]1;105.0698:[c]1[c][c][c][c]c1[C][C];106.0726:[c]([c])c1[C][C][C]=N[c]1;107.0487:[c]1[c][c]c([c]c1[C])[O];112.039:[C]([C])C(=N[c][c][O])[O];122.0593:[c]1[c][c]c(c(c1[C])[N])[O];134.0598:[c]1[c][c]c(c(c1[C][C])[N])[O];136.0745:[c]1[c][c]c(c(c1[C][C])[N])[O];146.0607:[c]1[c][c][c]c2c1[C][C]C(=N2)[O];149.0468:[c]1[c][c]c(c([c]1)N=C([C])[O])[O] 163.063328528 CNP0075698 C9H9NO2 77.0385:[C6H2+2H]+H+;79.0213:[C5H4O-H]+;91.0542:[C7H4+2H]+H+;95.0495:[C6H6O]+H+;103.0531:[C8H6]+H+;105.0463:[C7H5N+H]+H+;105.0698:[C8H6+2H]+H+;106.0726:[C7H5N+2H]+H+;107.0487:[C7H6O]+H+;112.039:[C5H6NO2]+;122.0593:[C7H6NO+H]+H+;134.0598:[C8H8NO]+;136.0745:[C8H8NO+H]+H+;146.0607:[C9H7NO]+H+;149.0468:[C8H7NO2]+ UHFFFAOYSA UDKMDIKMJWOSJP 712.3479499637092 77.0385_247.4;79.0213_195.0;91.0542_290.2;95.0495_204.6;103.0531_180.8;105.0463_180.8;105.0698_999.0;106.0726_166.5;107.0487_280.7;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 15 34 1645 1645_CNP0075698 0.9284716514746381
0.8694202313661649 InChI=1S/C9H9NO2/c1-5-2-8(12)9-7(5)3-6(11)4-10-9/h3-5,11H,2H2,1H3 348.0;2068.0;1573.0;1968.0;1225.0;1056.0;1156.0;1256.0;1225.0;1672.0;696.0;796.0;696.0;360.0 2 77.0385:[C]1([C])[C][C][c][c]1;79.0213:[C]1[C]C([c][c]1)=O;91.0542:[C]1([C])[C][C][c]c1[c];95.0495:[C]1([C])[C]C([c][c]1)=O;103.0531:[C]([C])c1[c][c][c]n[c]1;105.0463:[C]([C])c1[c][c][c]n[c]1;106.0726:[C]([C])c1[c][c][c]n[c]1;107.0487:[C]1([C])[C]C([c]c1[c])=O;112.039:[c]([c]n[c]C([C])=O)[O];122.0593:[C]([C])c1[c]c([c]n[c]1)[O];134.0598:[C]([C])([C])c1[c]c([c]n[c]1)[O];136.0745:[C]([C])([C])c1[c]c([c]n[c]1)[O];146.0607:[C]1([C])[C]C(c2c1[c][c][c]n2)=O;149.0468:[C]1[C]C(c2c1[c]c([c]n2)[O])=O 163.063328528 CNP0315960 C9H9NO2 77.0385:[C6H6-H]+;79.0213:[C5H3O]+;91.0542:[C7H7]+;95.0495:[C6H6O]+H+;103.0531:[C7H5N]+;105.0463:[C7H5N+H]+H+;106.0726:[C7H5N+2H]+H+;107.0487:[C7H7O]+;112.039:[C5H4NO2+H]+H+;122.0593:[C7H7NO]+H+;134.0598:[C8H9NO-H]+;136.0745:[C8H9NO]+H+;146.0607:[C9H7NO]+H+;149.0468:[C8H6NO2]+H+ UHFFFAOYSA IOIFPUKKVXKRJV 698.6893755277956 77.0385_247.4;79.0213_195.0;91.0542_290.2;95.0495_204.6;103.0531_180.8;105.0463_180.8;106.0726_166.5;107.0487_280.7;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 14 34 1645 1645_CNP0315960 0.9152425664387914
0.8451871617595765 InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11) 348.0;653.0;2077.0;2449.0;1877.0;1013.0;1213.0;1101.0;1224.0;1509.0;961.0;1061.0;360.0 2 77.0385:[c]1[c][c][c][c][c]1;79.0213:c([c])([c])[C]([C])[O];85.0277:C([C])([c])([C][O])[O];95.0495:[c]([c])[c][c][C]([C])[O];103.0531:[c]1[c][c]c([c][c]1)[C][C];105.0698:[c]1[c][c]c([c][c]1)[C][C];107.0487:[c]1[c][c]c([c][c]1)[C][O];112.039:[c]1[c]C([C])(C(=N1)[O])[O];122.0593:[c]1[c][c]c(c([c]1)[N])[C][O];134.0598:[c]1[c][c]c(c([c]1)[N])[C]([C])[O];136.0745:[c]1[c][c]c(c([c]1)[N])[C]([C])[O];146.0607:[c]1[c][c]c2c([c]1)N=[C]C2([C])[O];149.0468:[c]1[c][c]c2c([c]1)N=C([C]2[O])[O] 163.063328528 CNP0292518 C9H9NO2 77.0385:[C6H4]+H+;79.0213:[C5H5O-2H]+;85.0277:[C4H5O2]+;95.0495:[C6H6O]+H+;103.0531:[C8H6]+H+;105.0698:[C8H6+2H]+H+;107.0487:[C7H5O+H]+H+;112.039:[C5H5NO2]+H+;122.0593:[C7H5NO+2H]+H+;134.0598:[C8H8NO]+;136.0745:[C8H8NO+H]+H+;146.0607:[C9H7NO]+H+;149.0468:[C8H6NO2]+H+ UHFFFAOYSA XCHBYBKNFIOSBB 679.2150319828523 77.0385_247.4;79.0213_195.0;85.0277_171.3;95.0495_204.6;103.0531_180.8;105.0698_999.0;107.0487_280.7;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 13 34 1645 1645_CNP0292518 0.9059585061275806
0.8363631128215219 InChI=1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12) 1324.0;1572.0;1584.0;348.0;1573.0;1784.0;448.0;348.0;1574.0;448.0;1684.0;1784.0;1684.0;2067.0;360.0 2 77.0385:[C](=[C][C])[c][c][c];79.0213:[C](=[C][C][C]=O)[c];85.0277:[C]=[C][C]C(=O)[O];91.0542:[C](=[C][C])c([c][c])[c];95.0495:[C](=[C][C][C]=O)[c][c];103.0531:[C](=[C])c1[c][c][c]n[c]1;105.0463:[C](=[C])c1[c][c][c]n[c]1;105.0698:[C](=[C][C])c([c][c][c])[c];106.0726:[C](=[C])c1[c][c][c]n[c]1;107.0487:[C](=[C][C][C]=O)[c][c][c];122.0593:[C](=[C][C][C]=O)[c][c]n[c];134.0598:[C](=[C][C][C]=O)c([c])[c]n[c];136.0745:[C](=[C][C][C][O])c([c])[c]n[c];146.0607:[C](=[C][C][C]=O)c1[c][c][c]n[c]1;149.0468:[C](=[C][C]C(=O)[O])c([c])[c]n[c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
0.8343304960102154 InChI=1S/C9H9NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5,8,11H,1H3 305.0;1224.0;696.0;1877.0;1058.0;2034.0;1596.0;653.0;1529.0;653.0;360.0;653.0 2 77.0385:[c]1[c][c][c][c][c]1;79.0213:[c]([c])c([c])[C]=O;85.0277:[c]([c][C][O])[C]=O;91.0542:[c]1[c][c][c]c([c]1)[C];95.0495:[c]([c][c][c][C][O])[c];107.0487:[c]1[c][c]c([c][c]1)[C][O];112.039:[c]1[c][C](N([C])C1=O)[O];122.0593:[c]1[c][c]c([c][c]1)[C]([N])[O];134.0598:[c]1[c][c][c]c([c]1)C([N][C])=O;136.0745:[c]1[c][c]c([c][c]1)[C]([N][C])[O];146.0607:[c]1[c][c]c2c([c]1)C(N([C])[C]2)=O;149.0468:[c]1[c][c]c2c([c]1)C([N][C]2[O])=O 163.063328528 CNP0068358 C9H9NO2 77.0385:[C6H4]+H+;79.0213:[C5H2O]+H+;85.0277:[C4H2O2+2H]+H+;91.0542:[C7H4+2H]+H+;95.0495:[C6H6O]+H+;107.0487:[C7H6O]+H+;112.039:[C5H5NO2]+H+;122.0593:[C7H6NO+H]+H+;134.0598:[C8H7NO]+H+;136.0745:[C8H9NO]+H+;146.0607:[C9H7NO]+H+;149.0468:[C8H6NO2]+H+ UHFFFAOYSA UCEXMNLISKKYAE 670.4903247134853 77.0385_247.4;79.0213_195.0;85.0277_171.3;91.0542_290.2;95.0495_204.6;107.0487_280.7;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 12 34 1645 1645_CNP0068358 0.8845332399272745
0.8337842799571775 InChI=1S/C9H9NO2/c1-10-8-4-2-7(6-8)3-5-9(11)12/h3,6H,2,4-5H2,(H,11,12) 696.0;753.0;1156.0;696.0;753.0;1056.0;448.0;348.0;448.0;1320.0;1639.0;1250.0;1450.0;360.0 2 77.0385:[C]1[C]C(=[C])[C]=[C]1;79.0213:[C]([C]=[C][C])[C]=O;85.0277:[C]([C]=[C])C(=O)[O];91.0542:[C]1[C]C(=[C][C])[C]=[C]1;95.0495:[C][C][C]=[C][C][C]=O;103.0531:[C]1[C]C(=[C])[C]=C1[N+]#[C-];105.0463:[C]1[C]C(=[C])[C]=C1[N+]#[C-];106.0726:[C]1[C]C(=[C])[C]=C1[N+]#[C-];107.0487:[C][C]C(=[C][C][C]=O)[C];122.0593:[C]([C]=[C][C]=[C][N+]#[C-])[C][O];134.0598:[C]1[C]C(=[C][C][C]=O)[C]=C1[N+];136.0745:[C]1[C]C(=[C][C][C]=O)[C]=C1[N+];146.0607:[C]1[C]C(=[C][C][C]=O)[C]=C1[N+]#[C-];149.0468:[C]([C]=[C][C]=C([C])[N+]#[C-])C(=O)[O] 163.063328528 CNP0136707 C9H9NO2 77.0385:[C6H6-H]+;79.0213:[C5H4O-H]+;85.0277:[C4H4O2]+H+;91.0542:[C7H8-H]+;95.0495:[C6H6O]+H+;103.0531:[C7H6N-H]+;105.0463:[C7H6N]+H+;106.0726:[C7H6N+H]+H+;107.0487:[C7H7O]+;122.0593:[C7H5NO+2H]+H+;134.0598:[C8H7NO]+H+;136.0745:[C8H7NO+2H]+H+;146.0607:[C9H7NO]+H+;149.0468:[C8H7NO2]+ UHFFFAOYSA SBHNPHNIVBXIMQ 670.0513708690358 77.0385_247.4;79.0213_195.0;85.0277_171.3;91.0542_290.2;95.0495_204.6;103.0531_180.8;105.0463_180.8;106.0726_166.5;107.0487_280.7;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 14 34 1645 1645_CNP0136707 0.8773568983188379
0.8288459707553023 InChI=1S/C9H9NO2/c1-10-8-4-2-7(6-8)3-5-9(11)12/h4,6H,2-3,5H2,(H,11,12) 696.0;753.0;1156.0;960.0;753.0;1056.0;448.0;348.0;448.0;1320.0;1803.0;1250.0;1450.0;360.0 2 77.0385:[C]=1[C]C([C])=[C][C]1;79.0213:[C]([C][C]=[C])[C]=O;85.0277:[C]([C][C])C(=O)[O];91.0542:[C]=1[C]C([C][C])=[C][C]1;95.0495:[C]([C]C([C])=[C])[C]=O;103.0531:[C]=1[C]C([C])=[C]C1[N+]#[C-];105.0463:[C]=1[C]C([C])=[C]C1[N+]#[C-];106.0726:[C]=1[C]C([C])=[C]C1[N+]#[C-];107.0487:[C][C]C([C][C][C]=O)=[C];122.0593:[C]([C][C]=[C][C][N+]#[C-])[C][O];134.0598:[C]=1[C]C([C][C][C]=O)=[C]C1[N+];136.0745:[C]=1[C]C([C][C][C]=O)=[C]C1[N+];146.0607:[C]=1[C]C([C][C][C]=O)=[C]C1[N+]#[C-];149.0468:[C]([C][C]=[C]C(=[C])[N+]#[C-])C(=O)[O] 163.063328528 CNP0334285 C9H9NO2 77.0385:[C6H6-H]+;79.0213:[C5H4O-H]+;85.0277:[C4H5O2]+;91.0542:[C7H8-H]+;95.0495:[C6H6O]+H+;103.0531:[C7H6N-H]+;105.0463:[C7H6N]+H+;106.0726:[C7H6N+H]+H+;107.0487:[C7H7O]+;122.0593:[C7H6NO+H]+H+;134.0598:[C8H7NO]+H+;136.0745:[C8H7NO+2H]+H+;146.0607:[C9H7NO]+H+;149.0468:[C8H7NO2]+ UHFFFAOYSA VZFXKDUUWOUSHE 666.0828133775686 77.0385_247.4;79.0213_195.0;85.0277_171.3;91.0542_290.2;95.0495_204.6;103.0531_180.8;105.0463_180.8;106.0726_166.5;107.0487_280.7;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 14 34 1645 1645_CNP0334285 0.8746807271965897
0.8270692571146256 InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12) 696.0;653.0;2141.0;653.0;958.0;653.0;1058.0;653.0;1224.0;1784.0;1256.0;1639.0;360.0 2 77.0385:[c]1[c][c][c][c][c]1;85.0277:[c][C][C]C(=O)[O];91.0542:[c]1[c][c]c([C])[c][c]1;103.0531:[c]1[c][c]c([C][C])[c][c]1;105.0463:[c]1[c][c]c([C])c([c]1)[N];105.0698:[c]1[c][c]c([C][C])[c][c]1;106.0726:[c]1[c][c]c([C])c([c]1)[N];112.039:[c]1[C][C](C(=O)[O])[N][c]1;122.0593:[c]([c])c1[c][C][C]([C]=O)[N]1;134.0598:[c]1[c][c][c]c([c]1)[N][C][C]=O;136.0745:[c]1[c][c][c]c([c]1)[N][C][C][O];146.0607:[c]1[c][c]c2[C][C]([C]=O)[N]c2[c]1;149.0468:[c]1[c][c][c]c([c]1)[N][C]C(=O)[O] 163.063328528 CNP0087377 C9H9NO2 77.0385:[C6H4]+H+;85.0277:[C4H4O2]+H+;91.0542:[C7H6]+H+;103.0531:[C8H7]+;105.0463:[C7H7N]+;105.0698:[C8H7+H]+H+;106.0726:[C7H7N]+H+;112.039:[C5H5NO2]+H+;122.0593:[C7H5NO+2H]+H+;134.0598:[C8H5NO+2H]+H+;136.0745:[C8H7NO+2H]+H+;146.0607:[C9H7NO]+H+;149.0468:[C8H7NO2]+ UHFFFAOYSA QNRXNRGSOJZINA 664.6549987267116 77.0385_247.4;85.0277_171.3;91.0542_290.2;103.0531_180.8;105.0463_180.8;105.0698_999.0;106.0726_166.5;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 13 34 1645 1645_CNP0087377 0.8987048440841429
0.8067909100874372 InChI=1S/C9H9NO2/c1-6-4-7-2-3-12-9(11)8(7)5-10-6/h4-5H,2-3H2,1H3 348.0;1922.0;2044.0;1572.0;1922.0;1685.0;1156.0;696.0;696.0;1945.0;1573.0;1156.0;708.0;708.0;820.0 2 77.0385:[c]([C])[c][c][c][c];79.0213:[C][C][c][c][C]=O;85.0277:[C]([C])OC([c])=O;91.0542:[c]([C])[c]c([C])[c][c];95.0495:[C]([C][c][c][c][C])[O];103.0531:[C][C]c1[c][c]n[c][c]1;105.0463:c1([C])[c]c([C])[c][c]n1;106.0726:c1([C])[c]c([C])[c][c]n1;107.0487:[C][C]c([c])c([c])[C]=O;112.039:[C]([C])OC([c][c][n])=O;122.0593:[C]([C]c1[c][c]n[c][c]1)[O];134.0598:c1([C])[c]c([C])c([c]n1)[C]=O;136.0745:[C]([C]c1[c]c([C])n[c][c]1)[O];146.0607:[C][C]c1[c]c([C])n[c]c1[C]=O;149.0468:[C]1[C]c2[c][c]n[c]c2C(=O)O1 163.063328528 CNP0251579 C9H9NO2 77.0385:[C6H5]+;79.0213:[C5H4O-H]+;85.0277:[C4H4O2]+H+;91.0542:[C7H7]+;95.0495:[C6H8O-H]+;103.0531:[C7H6N-H]+;105.0463:[C7H7N]+;106.0726:[C7H7N]+H+;107.0487:[C7H6O]+H+;112.039:[C5H5NO2]+H+;122.0593:[C7H6NO+H]+H+;134.0598:[C8H7NO]+H+;136.0745:[C8H9NO]+H+;146.0607:[C9H9NO-H]+;149.0468:[C8H6NO2]+H+ UHFFFAOYSA KFJQLAOTTSPBMT 648.358776129155 77.0385_247.4;79.0213_195.0;85.0277_171.3;91.0542_290.2;95.0495_204.6;103.0531_180.8;105.0463_180.8;106.0726_166.5;107.0487_280.7;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 15 34 1645 1645_CNP0251579 0.8809681587507058
0.7809434738153739 InChI=1S/C9H9NO2/c11-5-6-3-9(12)7-1-2-10-4-8(6)7/h1-2,4,6,11H,3,5H2 696.0;1572.0;696.0;796.0;796.0;1773.0;696.0;1056.0;1044.0;1144.0;360.0;1673.0 2 79.0213:[C]1[C]C([c][c]1)=O;85.0277:[C]([C][C]=O)[C][O];95.0495:[C]1[C]C([c]c1[c])=O;103.0531:[c]1[c][c]c([c]n1)[C][C];105.0463:[c]1[c][c]c([c]n1)[C][C];106.0726:[c]1[c][c]c([c]n1)[C][C];107.0487:[c][c]c1[c][C][C]C1=O;122.0593:[c]1[c][c]c([c]n1)[C][C][O];134.0598:[c]1[c][c]c([c]n1)[C]([C])[C][O];136.0745:[c]1[c][c]c([c]n1)[C]([C])[C][O];146.0607:[c]1[c]c2c([c]n1)[C]([C]C2=O)[C];149.0468:[c]1[c]c(c([c]n1)[C][C][O])[C]=O 163.063328528 CNP0075844 C9H9NO2 79.0213:[C5H3O]+;85.0277:[C4H6O2-H]+;95.0495:[C6H4O+2H]+H+;103.0531:[C7H5N]+;105.0463:[C7H6N]+H+;106.0726:[C7H6N+H]+H+;107.0487:[C7H5O+H]+H+;122.0593:[C7H7NO]+H+;134.0598:[C8H9NO-H]+;136.0745:[C8H9NO]+H+;146.0607:[C9H7NO]+H+;149.0468:[C8H7NO2]+ UHFFFAOYSA YLOSNNINPTVGRE 627.587084309257 79.0213_195.0;85.0277_171.3;95.0495_204.6;103.0531_180.8;105.0463_180.8;106.0726_166.5;107.0487_280.7;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 12 34 1645 1645_CNP0075844 0.8801728168280548
0.7765850729066814 InChI=1S/C9H9NO2/c1-12-9(11)5-4-8-3-2-6-10-7-8/h2-7H,1H3 360.0;1573.0;1584.0;348.0;1574.0;1967.0;448.0;348.0;448.0;1785.0;1785.0;1967.0;1203.0;2067.0;843.0 2 77.0385:[c]([c])c([C]=[C])[c];79.0213:[C](=[C][c][c])[C]=O;85.0277:[C](=[C])C(=O)O[C];91.0542:[c]([c][c])c([C]=[C])[c];95.0495:[C](=[C][c][c])[C]O[C];103.0531:[c]1[c][c]n[c]c1[C]=[C];105.0463:[c]1[c][c]n[c]c1[C]=[C];106.0726:[c]1[c][c]n[c]c1[C]=[C];107.0487:[c]([c])c([C]=[C][C]=O)[c];112.039:[C](=[C][c][c][n])C(=O)[O];122.0593:[C](=[C][c][c]n[c])[C]O[C];134.0598:[c]1[c][c]n[c]c1[C]=[C][C][O];136.0745:[C](=[C]c([c])[c]n[c])[C]O[C];146.0607:[c]1[c][c]n[c]c1[C]=[C][C]O[C];149.0468:[c]1[c][c]n[c]c1[C]=[C]C(=O)[O] 163.063328528 CNP0057404 C9H9NO2 77.0385:[C6H5]+;79.0213:[C5H2O]+H+;85.0277:[C4H5O2]+;91.0542:[C7H6]+H+;95.0495:[C6H6O]+H+;103.0531:[C7H6N-H]+;105.0463:[C7H6N]+H+;106.0726:[C7H6N+H]+H+;107.0487:[C7H4O+2H]+H+;112.039:[C5H3NO2+2H]+H+;122.0593:[C7H7NO]+H+;134.0598:[C8H6NO+H]+H+;136.0745:[C8H8NO+H]+H+;146.0607:[C9H9NO-H]+;149.0468:[C8H6NO2]+H+ UHFFFAOYSA APCQGKVIYRVRKN 624.0845566484858 77.0385_247.4;79.0213_195.0;85.0277_171.3;91.0542_290.2;95.0495_204.6;103.0531_180.8;105.0463_180.8;106.0726_166.5;107.0487_280.7;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 15 34 1645 1645_CNP0057404 0.8762526822629424
0.7743666894142314 InChI=1S/C9H9NO2/c11-7-10-6-5-8-1-3-9(12)4-2-8/h1-7,12H,(H,10,11) 1324.0;808.0;1672.0;1172.0;448.0;765.0;1684.0;1784.0;612.0;1224.0;713.0;1324.0;360.0 2 77.0385:[c]1[c][c][c][c][c]1;79.0213:[c]([c][c])c([c])[O];91.0542:[c]1[c]c([c][c][c]1)[C];95.0495:[c]1[c][c][c][c]c1[O];103.0531:[c]1[c]c([c][c][c]1)[C]=[C];105.0463:[c][c]c([c])[C]=[C]N=[C];106.0726:[c][c]c([c])[C]=[C]N=[C];107.0487:[c]1[c]c([c][c]c1[O])[C];122.0593:[c][c]c([c])[C]=[C]N=[C][O];134.0598:[c]1[c]c([c][c]c1[O])[C]=[C][N];136.0745:[c][c]c([c][c])[C]=[C]N=[C][O];146.0607:[c]1[c]c([c][c]c1[O])[C]=[C]N=[C];149.0468:[c]([c][c][C]=[C]N=[C][O])c([c])[O] 163.063328528 CNP0183329 C9H9NO2 77.0385:[C6H3+H]+H+;79.0213:[C5H4O-H]+;91.0542:[C7H4+2H]+H+;95.0495:[C6H5O+H]+H+;103.0531:[C8H5+H]+H+;105.0463:[C7H5N+H]+H+;106.0726:[C7H5N+2H]+H+;107.0487:[C7H6O]+H+;122.0593:[C7H7NO]+H+;134.0598:[C8H6NO+H]+H+;136.0745:[C8H8NO+H]+H+;146.0607:[C9H7NO]+H+;149.0468:[C8H8NO2-H]+ UHFFFAOYSA SOUPPVGWCZENNQ 622.3018042796048 77.0385_247.4;79.0213_195.0;91.0542_290.2;95.0495_204.6;103.0531_180.8;105.0463_180.8;106.0726_166.5;107.0487_280.7;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 13 34 1645 1645_CNP0183329 0.8695991383959314
0.7662158582528209 InChI=1S/C9H9NO2/c1-3-7-4-8(6-10-5-7)9(11)12-2/h3-6H,1H2,2H3 360.0;1573.0;2168.0;1224.0;1574.0;448.0;348.0;448.0;1785.0;1224.0;1191.0;1203.0;1555.0;843.0 2 77.0385:[C](=[C])[c][c][c][c];79.0213:c([c])([c])[C]O[C];85.0277:[c]([c])C(=O)O[C];91.0542:[C](=[C])c([c][c][c])[c];103.0531:[C](=[C])c1[c][c][c]n[c]1;105.0463:[C](=[C])c1[c][c][c]n[c]1;106.0726:[C](=[C])c1[c][c][c]n[c]1;107.0487:[C](=[C])[c][c]c([c])[C]=O;112.039:[c]([c]n[c])C(=O)O[C];122.0593:[c]1[c]c([c]n[c]1)[C]O[C];134.0598:[C](=[C])c1[c]c([c]n[c]1)[C][O];136.0745:c1([C])[c]c([c]n[c]1)[C]O[C];146.0607:[C](=[C])c1[c]c([c]n[c]1)[C]O[C];149.0468:[C](=[C])c1[c]c([c]n[c]1)C(=O)[O] 163.063328528 CNP0167440 C9H9NO2 77.0385:[C6H5]+;79.0213:[C5H5O-2H]+;85.0277:[C4H4O2]+H+;91.0542:[C7H6]+H+;103.0531:[C7H6N-H]+;105.0463:[C7H6N]+H+;106.0726:[C7H6N+H]+H+;107.0487:[C7H4O+2H]+H+;112.039:[C5H5NO2]+H+;122.0593:[C7H6NO+H]+H+;134.0598:[C8H6NO+H]+H+;136.0745:[C8H7NO+2H]+H+;146.0607:[C9H9NO-H]+;149.0468:[C8H6NO2]+H+ UHFFFAOYSA UAVVZJIMFHIEJV 615.7515781303355 77.0385_247.4;79.0213_195.0;85.0277_171.3;91.0542_290.2;103.0531_180.8;105.0463_180.8;106.0726_166.5;107.0487_280.7;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 14 34 1645 1645_CNP0167440 0.8644537129318932
0.7615063351831314 InChI=1S/C9H9NO2/c1-2-9(11)7-5-3-4-6-8(7)10-12/h3-6H,2H2,1H3 348.0;653.0;1572.0;2067.0;1224.0;2167.0;1967.0;1967.0;853.0;1224.0;1831.0;1055.0;1931.0;707.0 2 77.0385:[c]1[c][c][c][c][c]1;79.0213:[c][c][c][c][C]=O;91.0542:[C]([C])[C][c][c][c][c];95.0495:[C]([C])C([c][c][c])=O;103.0531:[C]([C])[C][c][c][c][c][c];105.0698:[C]([C])[C][c][c][c][c][c];106.0726:[C]([C])[C][c][c][c][c][c];107.0487:[c]1[c][c]c([c][c]1)[C]=O;112.039:[C]([C])C([c][c]N=O)=O;122.0593:[C]([C])C([c]c([c][c])[N])=O;134.0598:[c]1[c][c]c(c([c]1)[N])C([C])=O;136.0745:[C]([C])C(c([c])c([c][c])[N])=O;146.0607:[C]([C])C(c1[c][c][c][c]c1[N])=O;149.0468:[c]1[c][c]c(c([c]1)N=O)C([C])=O 163.063328528 CNP0029556 C9H9NO2 77.0385:[C6H4]+H+;79.0213:[C5H3O]+;91.0542:[C7H8-H]+;95.0495:[C6H7O]+;103.0531:[C8H9-2H]+;105.0698:[C8H9]+;106.0726:[C8H9]+H+;107.0487:[C7H4O+2H]+H+;112.039:[C5H5NO2]+H+;122.0593:[C7H7NO]+H+;134.0598:[C8H6NO+H]+H+;136.0745:[C8H8NO+H]+H+;146.0607:[C9H9NO-H]+;149.0468:[C8H6NO2]+H+ UHFFFAOYSA IIFWTJATQRKFCB 611.9668793001454 77.0385_247.4;79.0213_195.0;91.0542_290.2;95.0495_204.6;103.0531_180.8;105.0698_999.0;106.0726_166.5;107.0487_280.7;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 14 34 1645 1645_CNP0029556 0.9096403957857025
0.7572565324782912 InChI=1S/C9H9NO2/c10-9(12)6-3-7-1-4-8(11)5-2-7/h1-6,11H,(H2,10,12) 1324.0;808.0;1672.0;1172.0;448.0;808.0;1684.0;1784.0;612.0;1224.0;1224.0;1324.0;360.0 2 77.0385:[c]1[c][c][c][c][c]1;79.0213:[c]([c][c])c([c])[O];91.0542:[c]1[c]c([c][c][c]1)[C];95.0495:[c]1[c][c][c][c]c1[O];103.0531:[c]1[c]c([c][c][c]1)[C]=[C];105.0463:[c][c]c([c])[C]=[C][C]=[N];106.0726:[c][c]c([c])[C]=[C][C]=[N];107.0487:[c]1[c]c([c][c]c1[O])[C];122.0593:[c][c]c([c])[C]=[C]C(=[N])[O];134.0598:[c][c]c([c][c])[C]=[C]C(=[N])[O];136.0745:[c][c]c([c][c])[C]=[C]C(=[N])[O];146.0607:[c]1[c]c([c][c][c]1)[C]=[C]C(=[N])[O];149.0468:[c]([c][c][C]=[C]C(=[N])[O])c([c])[O] 163.063328528 CNP0070658 C9H9NO2 77.0385:[C6H3+H]+H+;79.0213:[C5H4O-H]+;91.0542:[C7H4+2H]+H+;95.0495:[C6H5O+H]+H+;103.0531:[C8H5+H]+H+;105.0463:[C7H5N+H]+H+;106.0726:[C7H5N+2H]+H+;107.0487:[C7H6O]+H+;122.0593:[C7H7NO]+H+;134.0598:[C8H8NO]+;136.0745:[C8H8NO+H]+H+;146.0607:[C9H7NO]+H+;149.0468:[C8H8NO2-H]+ UHFFFAOYSA DSMLJOHWFORNLY 608.5516240635662 77.0385_247.4;79.0213_195.0;91.0542_290.2;95.0495_204.6;103.0531_180.8;105.0463_180.8;106.0726_166.5;107.0487_280.7;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 13 34 1645 1645_CNP0070658 0.8633319052918168
0.7532255521915964 InChI=1S/C9H9NO2/c1-12-9-4-6-2-3-10-7(6)5-8(9)11/h2-5,10-11H,1H3 360.0;2450.0;1684.0;1224.0;1837.0;1584.0;1784.0;1785.0;1837.0;1224.0;920.0;1324.0;360.0 2 77.0385:[c][c]c([c])[c][c];79.0213:[c]([c])c([c])O[C];85.0277:c([c])([c][O])O[C];95.0495:[c][c][c][c][c]O[C];103.0531:[c]1[c]c([c][c])c([c])n1;105.0463:[c]1[c]c([c][c])c([c])n1;107.0487:[c]1[c]c([c][c][c]1)O[C];112.039:[c]([c]c([c]O[C])[O])[n];122.0593:[c]1[c]c([c][c]O[C])[c]n1;134.0598:[c]1[c]c2[c]c([c][c]c2n1)[O];136.0745:[c]1[c]c([c][c]O[C])c([c])n1;146.0607:[c]1[c]c2[c]c([c][c]c2n1)O[C];149.0468:[c]1[c]c2[c]c(c([c]c2n1)[O])[O] 163.063328528 CNP0018089 C9H9NO2 77.0385:[C6H4]+H+;79.0213:[C5H4O-H]+;85.0277:[C4H5O2]+;95.0495:[C6H6O]+H+;103.0531:[C7H4N]+H+;105.0463:[C7H4N+2H]+H+;107.0487:[C7H4O+2H]+H+;112.039:[C5H6NO2]+;122.0593:[C7H7NO]+H+;134.0598:[C8H5NO+2H]+H+;136.0745:[C8H8NO+H]+H+;146.0607:[C9H7NO]+H+;149.0468:[C8H6NO2]+H+ UHFFFAOYSA RWEBZZKCIMKUTO 605.312220380896 77.0385_247.4;79.0213_195.0;85.0277_171.3;95.0495_204.6;103.0531_180.8;105.0463_180.8;107.0487_280.7;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 13 34 1645 1645_CNP0018089 0.8910027429068795
0.7498201950392259 InChI=1S/C9H9NO2/c1-12-9-5-7-6(2-3-10-7)4-8(9)11/h2-5,10-11H,1H3 360.0;2450.0;1684.0;1224.0;2650.0;1584.0;1784.0;1785.0;1837.0;1224.0;920.0;1324.0;360.0 2 77.0385:[c][c]c([c])[c][c];79.0213:[c]([c])c([c])O[C];85.0277:c([c])([c]O[C])[O];95.0495:[c][c]c([c][c][O])[c];103.0531:[c]1[c]c([c])c([c][c])n1;105.0463:[c]1[c]c([c])c([c][c])n1;107.0487:[c]1[c][c]c([c][c]1)O[C];112.039:[c]([c]c([c][O])O[C])[n];122.0593:[c]1[c][c]c([c][c]O[C])n1;134.0598:[c]1[c]c2[c][c]c([c]c2n1)[O];136.0745:[c]1[c]c([c])c([c][c]O[C])n1;146.0607:[c]1[c]c2[c][c]c([c]c2n1)O[C];149.0468:[c]1[c]c2[c]c(c([c]c2n1)[O])[O] 163.063328528 CNP0094755 C9H9NO2 77.0385:[C6H4]+H+;79.0213:[C5H4O-H]+;85.0277:[C4H5O2]+;95.0495:[C6H4O+2H]+H+;103.0531:[C7H4N]+H+;105.0463:[C7H4N+2H]+H+;107.0487:[C7H4O+2H]+H+;112.039:[C5H6NO2]+;122.0593:[C7H7NO]+H+;134.0598:[C8H5NO+2H]+H+;136.0745:[C8H8NO+H]+H+;146.0607:[C9H7NO]+H+;149.0468:[C8H6NO2]+H+ UHFFFAOYSA WZARGPVIAOAKMH 602.5755841992187 77.0385_247.4;79.0213_195.0;85.0277_171.3;95.0495_204.6;103.0531_180.8;105.0463_180.8;107.0487_280.7;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 13 34 1645 1645_CNP0094755 0.8891467319849176
0.7492261612032199 InChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3 348.0;1224.0;348.0;1831.0;612.0;1055.0;1931.0;653.0;853.0;1629.0;707.0 2 77.0385:[c]1[c][c][c][c][c]1;91.0542:[c]1[c][c][c]c([c]1)[C];103.0531:[c]1[c][c][c]c([c]1)[C]=[C];105.0698:[c]1[c][c][c]c([c]1)[C]=[C];106.0726:[c]([c])c([c][c])[C]=[C][C];112.039:C([C])(=[C][c][c])N(=O)=O;122.0593:[c]([c])c([c])[C]=C([C])N=O;134.0598:[c]1[c][c][c]c([c]1)[C]=[C]N=O;136.0745:[c]([c])c([c][c])[C]=C([C])N=O;146.0607:[c]1[c][c][c]c([c]1)[C]=C([C])N=O;149.0468:[c]1[c][c][c]c([c]1)[C]=[C]N(=O)=O 163.063328528 CNP0071475 C9H9NO2 77.0385:[C6H5]+;91.0542:[C7H6]+H+;103.0531:[C8H6]+H+;105.0698:[C8H6+2H]+H+;106.0726:[C8H8+H]+H+;112.039:[C5H5NO2]+H+;122.0593:[C7H7NO]+H+;134.0598:[C8H6NO+H]+H+;136.0745:[C8H8NO+H]+H+;146.0607:[C9H9NO-H]+;149.0468:[C8H6NO2]+H+ UHFFFAOYSA WGSVFWFSJDAYBM 602.0982027041168 77.0385_247.4;91.0542_290.2;103.0531_180.8;105.0698_999.0;106.0726_166.5;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 11 34 1645 1645_CNP0071475 0.8583817826171994
0.7294888712465445 InChI=1S/C9H9NO2/c10-9(12)8(11)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12) 1324.0;348.0;1672.0;348.0;1672.0;1091.0;1191.0;1291.0;1572.0;1224.0;1967.0;1967.0;2067.0;843.0 2 77.0385:[c]1[c][c][c][c][c]1;79.0213:[c]([c])[c][C][C]=O;91.0542:[c]1[c][c][c]c([c]1)[C];95.0495:[c]([c])c([c])[C][C]=O;103.0531:[c]1[c][c][c]c([c]1)[C][C];105.0698:[c]1[c][c][c]c([c]1)[C][C];106.0726:[c]1[c][c][c]c([c]1)[C][C];107.0487:[c]([c])c([c][c])[C][C]=O;112.039:[c]([c])[C]C(C([N])=O)=O;122.0593:[c]([c])c([c])[C][C]C([N])=O;134.0598:[c]([c])c([c][c])[C][C]C([N])=O;136.0745:[c]([c])c([c][c])[C][C]C([N])=O;146.0607:[c]1[c][c][c]c([c]1)[C][C]C([N])=O;149.0468:[c]([c])c([c][c])[C]C(C([N])=O)=O 163.063328528 CNP0113488 C9H9NO2 77.0385:[C6H5]+;79.0213:[C5H4O-H]+;91.0542:[C7H7]+;95.0495:[C6H5O+H]+H+;103.0531:[C8H7]+;105.0698:[C8H7+H]+H+;106.0726:[C8H7+2H]+H+;107.0487:[C7H6O]+H+;112.039:[C5H5NO2]+H+;122.0593:[C7H7NO]+H+;134.0598:[C8H8NO]+;136.0745:[C8H8NO+H]+H+;146.0607:[C9H9NO-H]+;149.0468:[C8H8NO2-H]+ UHFFFAOYSA GPWMRTKEDFIOQR 586.2367880545276 77.0385_247.4;79.0213_195.0;91.0542_290.2;95.0495_204.6;103.0531_180.8;105.0698_999.0;106.0726_166.5;107.0487_280.7;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 14 34 1645 1645_CNP0113488 0.8572330970808744
0.7292112952845708 InChI=1S/C9H9NO2/c1-12-9-4-8(11)7-5-10-3-2-6(7)9/h2-3,5,9H,4H2,1H3 360.0;1584.0;696.0;796.0;796.0;1673.0;696.0;1056.0;1156.0;1256.0;843.0;1785.0 2 79.0213:[c]1[c][C][C]C1=O;85.0277:[C]([C][C]O[C])=O;95.0495:[c][c][c][C]([C])O[C];103.0531:[c]1[c]c([c][c]n1)[C][C];105.0463:[c]1[c]c([c][c]n1)[C][C];106.0726:[c]1[c]c([c][c]n1)[C][C];107.0487:c1([c])c([c])C([C][C]1)=O;122.0593:[c]1[c]c([c][c]n1)[C]O[C];134.0598:[c]1[c]c([c][c]n1)[C]([C])O[C];136.0745:[c]1[c]c([c][c]n1)[C]([C])O[C];146.0607:[c]1[c]c2c([c]n1)[C][C][C]2O[C];149.0468:[c]1[c]c2c([c]n1)C([C][C]2[O])=O 163.063328528 CNP0121639 C9H9NO2 79.0213:[C5H2O]+H+;85.0277:[C4H6O2-H]+;95.0495:[C6H8O-H]+;103.0531:[C7H5N]+;105.0463:[C7H5N+H]+H+;106.0726:[C7H5N+2H]+H+;107.0487:[C7H4O+2H]+H+;122.0593:[C7H7NO]+H+;134.0598:[C8H9NO-H]+;136.0745:[C8H9NO]+H+;146.0607:[C9H9NO-H]+;149.0468:[C8H6NO2]+H+ UHFFFAOYSA WCSZBELATTZMCM 586.0137205797482 79.0213_195.0;85.0277_171.3;95.0495_204.6;103.0531_180.8;105.0463_180.8;106.0726_166.5;107.0487_280.7;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 12 34 1645 1645_CNP0121639 0.857781755221513
0.6983014670175764 InChI=1S/C9H9NO2/c1-6(11)8-4-3-5-9(10-8)7(2)12/h3-5H,1-2H3 348.0;2068.0;1573.0;1225.0;1191.0;1091.0;1191.0;1574.0;1772.0;448.0;1191.0;2067.0;843.0 2 77.0385:[c][c][c][c][C][C];79.0213:[c]([c][c])[c][C]=O;95.0495:[c][c][c][c]C([C])=O;103.0531:[c]1[c][c]c([C][C])n[c]1;105.0463:[c]1[c][c]c([C][C])n[c]1;106.0726:[c]1[c][c]c([C][C])n[c]1;107.0487:[c]([c][c][c]C([C])=O)[c];112.039:C([C])([c]n[c][C]=O)=O;122.0593:[c]1[c][c]c(C([C])=O)n[c]1;134.0598:[c]1[c][c]c(C([C])=O)nc1[C];136.0745:[C]([C])c([c])nc([c])C([C])=O;146.0607:[c]1[c][c]c(C([C])=O)nc1[C][C];149.0468:[c]1[c][c]c(C([C])=O)nc1[C]=O 163.063328528 CNP0044968 C9H9NO2 77.0385:[C6H6-H]+;79.0213:[C5H3O]+;95.0495:[C6H6O]+H+;103.0531:[C7H6N-H]+;105.0463:[C7H6N]+H+;106.0726:[C7H6N+H]+H+;107.0487:[C7H6O]+H+;112.039:[C5H3NO2+2H]+H+;122.0593:[C7H6NO+H]+H+;134.0598:[C8H6NO+H]+H+;136.0745:[C8H8NO+H]+H+;146.0607:[C9H9NO-H]+;149.0468:[C8H6NO2]+H+ UHFFFAOYSA BEZVGIHGZPLGBL 561.173755013727 77.0385_247.4;79.0213_195.0;95.0495_204.6;103.0531_180.8;105.0463_180.8;106.0726_166.5;107.0487_280.7;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 13 34 1645 1645_CNP0044968 0.8310113470961786
0.6944609575625316 InChI=1S/C9H9NO2/c11-10(12)9-4-2-1-3-8(9)7-5-6-7/h1-4,7H,5-6H2 696.0;1224.0;653.0;1503.0;1101.0;1303.0;1503.0;1001.0;1101.0;1201.0;707.0 2 77.0385:[c]1[c][c][c][c][c]1;91.0542:[c]1[c][c]c([C])[c][c]1;103.0531:[c]1[c][c]c([C][C])[c][c]1;105.0698:[c]1[c][c]c([C][C])[c][c]1;106.0726:[c]1[c][c]c([C][C])[c][c]1;112.039:[C]1[C][C]1[c][c]N(=O)=O;122.0593:[c]1[c][c]c([C])c([c]1)N=O;134.0598:[c]1[c][c]c([C][C])c([c]1)N=O;136.0745:[c]1[c][c]c([C][C])c([c]1)N=O;146.0607:[c]1[c][c]c([C]2[C][C]2)c([c]1)N=O;149.0468:[c]1[c][c]c([C][C])c([c]1)N(=O)=O 163.063328528 CNP0066405 C9H9NO2 77.0385:[C6H4]+H+;91.0542:[C7H5+H]+H+;103.0531:[C8H7]+;105.0698:[C8H7+H]+H+;106.0726:[C8H7+2H]+H+;112.039:[C5H5NO2]+H+;122.0593:[C7H5NO+2H]+H+;134.0598:[C8H7NO]+H+;136.0745:[C8H7NO+2H]+H+;146.0607:[C9H9NO-H]+;149.0468:[C8H7NO2]+ UHFFFAOYSA VANZICVFDGMCIU 558.0874187909807 77.0385_247.4;91.0542_290.2;103.0531_180.8;105.0698_999.0;106.0726_166.5;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 11 34 1645 1645_CNP0066405 0.855748124197616
0.65045717517131 InChI=1S/C9H9NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-6H,1H3,(H,10,12) 348.0;1224.0;305.0;448.0;1191.0;2067.0;1191.0;1091.0;1191.0;843.0 2 77.0385:[c]1[c][c][c][c][c]1;103.0531:[c]1[c][c][c]c([c]1)[N][C];105.0463:[c]1[c][c][c]c([c]1)[N][C];106.0726:[c]1[c][c][c]c([c]1)[N][C];112.039:C([C])(C([N][c][c])=O)=O;122.0593:[c]1[c][c][c]c([c]1)[N][C]=O;134.0598:[c]1[c][c][c]c([c]1)[N]C([C])=O;136.0745:[c]([c])c([c][c])[N]C([C][C])=O;146.0607:[c]1[c][c][c]c([c]1)[N]C([C][C])=O;149.0468:[c]1[c][c][c]c([c]1)[N]C([C]=O)=O 163.063328528 CNP0033092 C9H9NO2 77.0385:[C6H5]+;103.0531:[C7H6N-H]+;105.0463:[C7H6N]+H+;106.0726:[C7H6N+H]+H+;112.039:[C5H5NO2]+H+;122.0593:[C7H6NO+H]+H+;134.0598:[C8H6NO+H]+H+;136.0745:[C8H8NO+H]+H+;146.0607:[C9H9NO-H]+;149.0468:[C8H6NO2]+H+ UHFFFAOYSA VOKLUGVCKPXDJE 522.7248011170482 77.0385_247.4;103.0531_180.8;105.0463_180.8;106.0726_166.5;112.039_252.1;122.0593_176.0;134.0598_256.9;136.0745_903.9;146.0607_856.3;149.0468_223.6 10 34 1645 1645_CNP0033092 0.7978597150745739
0.2672511745692723 InChI=1S/C9H9NO2/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5H,1-2H3 360.0;1784.0;1772.0;1324.0;1572.0;808.0 2 79.0213:[c]([c])c([c])O[C];95.0495:[c][c][c]c([c])O[C];107.0487:[c]1[c][c]c([c][c]1)O[C];112.039:c(C#N)([c][O])[c]O[C];122.0593:[c][c][c]c([c]C#N)O[C];149.0468:[c]1[c][c]c(c(C#N)c1[O])O[C] 163.063328528 CNP0249728 C9H9NO2 79.0213:[C5H5O-2H]+;95.0495:[C6H6O]+H+;107.0487:[C7H5O+H]+H+;112.039:[C5H3NO2+2H]+H+;122.0593:[C7H6NO+H]+H+;149.0468:[C8H6NO2]+H+ UHFFFAOYSA XHAHKSSLDJIEDH 214.77019918832957 79.0213_195.0;95.0495_204.6;107.0487_280.7;112.039_252.1;122.0593_176.0;149.0468_223.6 6 34 1645 1645_CNP0249728 0.6636557462583794
0.251141570007209 InChI=1S/C9H9NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,1-2H3 360.0;1684.0;1324.0;1584.0;1572.0;808.0 2 79.0213:[c]([c])[c][c]O[C];85.0277:[c]([c][c]O[C])[O];95.0495:[c][c][c]c([c])O[C];107.0487:[c]1[c][c]c([c][c]1)O[C];122.0593:[c][c]c(C#N)c([c])O[C];149.0468:[c]1[c]c(C#N)c([c]c1[O])O[C] 163.063328528 CNP0189009 C9H9NO2 79.0213:[C5H4O-H]+;85.0277:[C4H4O2]+H+;95.0495:[C6H6O]+H+;107.0487:[C7H5O+H]+H+;122.0593:[C7H6NO+H]+H+;149.0468:[C8H6NO2]+H+ UHFFFAOYSA RYRZSQQELLQCMZ 201.824089648434 79.0213_195.0;85.0277_171.3;95.0495_204.6;107.0487_280.7;122.0593_176.0;149.0468_223.6 6 34 1645 1645_CNP0189009 0.6552205889886142
1.0 InChI=1S/C33H54O9/c1-18(2)11-14-40-29-24(16-38-7)41-31(28(36)27(29)35)42-30-25-21(19(3)4)9-12-32(25,6)15-23-22(20(5)26(30)34)10-13-33(23,37)17-39-8/h11,14-15,18-20,22,24,26-31,34-37H,9-10,12-13,16-17H2,1-8H3 696.0;1492.0;1244.0;1144.0;1044.0;1056.0;1056.0;1256.0;696.0;1244.0;1144.0;1256.0;1156.0;1168.0;1068.0;1256.0;1044.0;1044.0;1256.0;1156.0;808.0;708.0;720.0;808.0;708.0;820.0;708.0;820.0;460.0;1156.0;1044.0;1044.0;796.0;1056.0;796.0;1320.0;1308.0;1320.0;696.0;696.0;708.0;708.0;448.0 2 89.0602:[C]([C])([C]O[C])[O];98.0341:[C](=[C])[C]([C]O[C])[O];111.0421:[C](=[C][C][C])O[C][C][O];112.0499:[C](=[C][C][C])O[C][C][O];113.0572:[C](=[C][C][C])O[C][C][O];125.0582:[C]1[C][C]C(=[C])C1([C][O])[O];126.0649:[C]1[C][C]C(=[C])C1([C][O])[O];127.0363:[C](=[C])O[C][C]([C]O[C])[O];140.0783:[C]1[C][C]C(=[C])C1([C]O[C])[O];141.0523:[C](=[C][C][C])O[C][C]([C][O])[O];142.0597:[C](=[C][C][C])O[C][C]([C][O])[O];155.0675:[C](=[C][C][C])O[C][C]([C]O[C])[O];156.0759:[C](=[C][C][C])O[C][C]([C]O[C])[O];169.0802:[C](=[C][C]([C])[C])O[C]([C]([C])[O])[C][O];170.0907:[C](=[C][C]([C])[C])O[C]([C]([C])[O])[C][O];171.0628:[C](=[C])O[C]([C][C]O[C])[C]([C][O])[O];183.101:[C]1[C][C]([C][C][O])C(=[C])C1([C]O[C])[O];184.1075:[C]1[C][C]([C][C][O])C(=[C])C1([C]O[C])[O];185.0791:[C](=[C][C][C])O[C]([C]([C]O[C])[O])[C][O];186.0859:[C](=[C][C][C])O[C]([C]([C]O[C])[O])[C][O];199.0939:[C](=[C][C]([C])[C])O[C]1[C]O[C][C]([C]1[O])[O];200.1019:[C](=[C][C]([C])[C])O[C]1[C]O[C][C]([C]1[O])[O];214.1188:[C](=[C][C]([C])[C])O[C]1[C]([C])O[C][C]([C]1[O])[O];215.0901:[C](=[C][C]([C])[C])O[C]1[C]O[C]([C]([C]1[O])[O])[O];216.087:[C](=[C][C]([C])[C])O[C]1[C]O[C]([C]([C]1[O])[O])[O];227.1288:[C](=[C][C]([C])[C])O[C]1[C]([C]O[C])O[C][C]([C]1)[O];230.1122:[C](=[C][C][C])O[C]1[C]([C]O[C])O[C][C]([C]1[O])[O];243.1209:[C](=[C][C]([C])[C])O[C]1[C]([C]O[C])O[C]([C]([C]1)[O])[O];244.1245:[C](=[C][C]([C])[C])O[C]1[C]([C]O[C])O[C][C]([C]1[O])[O];257.1341:[C](=[C][C]([C])[C])O[C]1[C]([C]O[C])O[C]([C]([C]1)[O])O[C];259.1138:[C](=[C][C][C])O[C]1[C]([C]O[C])O[C]([C]([C]1[O])[O])O[C];287.1501:[C](=[C][C]([C])[C])O[C]1[C]O[C]([C]([C]1[O])[O])O[C][C]([C][C])[O];303.14:[C](=[C][C]([C])[C])O[C]1[C]([C]O[C])O[C]([C]([C]1[O])[O])O[C][C][O];315.1745:[C](=[C][C]([C])[C])O[C]1[C]([C]O[C])O[C]([C]([C]1[O])[O])O[C][C][C][C];331.1732:[C](=[C][C]([C])[C])O[C]1[C]([C]O[C])O[C]([C]([C]1[O])[O])O[C][C]([C][C])[O];375.1991:[C]1[C][C]([C]([C])[C]([C]O[C]2[C]([C]([C][C]([C]O[C])O2)[O])[O])[O])[C]C1([C]O[C])[O];469.2421:[C]1[C][C]2[C]([C])[C]([C]([C][C]([C])[C]=C2C1([C]O[C])[O])O[C]3[C]([C]([C]([C]([C]O[C])O3)O[C]=[C])[O])[O])[O];470.2428:[C]([C])C1([C])[C]=C2[C]([C][C]C2([C]O[C])[O])[C]([C])[C]([C]([C]1)O[C]3[C]([C]([C]([C]([C]O[C])O3)[O])[O])[O])[O];507.3128:[C]1[C]C([C]([C])[C])=C2[C]([C]([C]([C])[C]3[C][C]C([C]O[C])(C3=[C]C12[C])[O])[O])O[C]4[C]([C]([C]([C]O4)O[C]=[C])[O])[O];509.2714:[C]1[C][C]=C2[C]([C]([C]([C])[C]3[C][C]C([C]O[C])(C3=[C]C12[C])[O])[O])O[C]4[C]([C]([C]([C]([C]O[C])O4)O[C]=[C])[O])[O];510.2753:[C]1[C]C([C][C])=C2[C]([C]([C]([C])[C]3[C][C]C([C]O[C])(C3=[C]C12[C])[O])[O])O[C]4[C]([C]([C]([C]([C]O[C])O4)[O])[O])[O];511.2768:[C]1[C]C([C][C])=C2[C]([C]([C]([C])[C]3[C][C]C([C]O[C])(C3=[C]C12[C])[O])[O])O[C]4[C]([C]([C]([C]([C]O[C])O4)[O])[O])[O];551.3439:[C]1[C]C([C]([C])[C])=C2[C]([C]([C]([C])[C]3[C][C]C([C]O[C])(C3=[C]C12[C])[O])[O])O[C]4[C]([C]([C]([C]O4)O[C]=[C][C]([C])[C])[O])[O] 594.376783308 CNP0381001 C33H54O9 89.0602:[C4H8O2]+H+;98.0341:[C5H7O2-H]+;111.0421:[C6H9O2-2H]+;112.0499:[C6H9O2-H]+;113.0572:[C6H9O2]+;125.0582:[C7H9O2]+;126.0649:[C7H9O2]+H+;127.0363:[C6H9O3-2H]+;140.0783:[C8H12O2]+;141.0523:[C7H11O3-2H]+;142.0597:[C7H11O3-H]+;155.0675:[C8H13O3-2H]+;156.0759:[C8H13O3-H]+;169.0802:[C9H14O3-H]+;170.0907:[C9H14O3]+;171.0628:[C8H13O4-2H]+;183.101:[C10H15O3]+;184.1075:[C10H15O3]+H+;185.0791:[C9H15O4-2H]+;186.0859:[C9H15O4-H]+;199.0939:[C10H16O4-H]+;200.1019:[C10H16O4]+;214.1188:[C11H18O4]+;215.0901:[C10H16O5-H]+;216.087:[C10H16O5]+;227.1288:[C12H20O4-H]+;230.1122:[C11H18O5]+;243.1209:[C12H20O5-H]+;244.1245:[C12H21O5-H]+;257.1341:[C13H19O5+H]+H+;259.1138:[C12H19O6]+;287.1501:[C14H23O6]+;303.14:[C14H24O7-H]+;315.1745:[C16H26O6]+H+;331.1732:[C16H28O7-H]+;375.1991:[C18H30O8]+H+;469.2421:[C24H36O9]+H+;470.2428:[C24H38O9]+;507.3128:[C28H42O8]+H+;509.2714:[C27H40O9]+H+;510.2753:[C27H42O9]+;511.2768:[C27H42O9]+H+;551.3439:[C31H49O8+H]+H+ UHFFFAOYSA IZZIZHGPMWXMBD 630.6799386165828 89.0602_46.3;98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;127.0363_126.0;140.0783_111.5;141.0523_84.0;142.0597_390.9;155.0675_260.6;156.0759_275.1;169.0802_65.2;170.0907_202.7;171.0628_362.0;183.101_86.9;184.1075_188.2;185.0791_69.5;186.0859_390.9;199.0939_362.0;200.1019_390.9;214.1188_115.8;215.0901_202.7;216.087_49.2;227.1288_140.4;230.1122_333.0;243.1209_390.9;244.1245_97.0;257.1341_65.2;259.1138_289.6;287.1501_97.0;303.14_52.1;315.1745_46.3;331.1732_376.4;375.1991_105.7;469.2421_202.7;470.2428_72.4;507.3128_52.1;509.2714_999.0;510.2753_188.2;511.2768_101.3;551.3439_53.6 43 49 115 115_CNP0381001 0.9089587082672933
0.9631001625562772 InChI=1S/C33H54O9/c1-20-14-21(2)16-27(35)29(41-8)13-11-9-10-12-22(3)32(39)42-25(6)17-23(4)30(37)31(38)28(36)18-26(34)19-33(7,40)24(5)15-20/h11-13,15,21,23,25-27,29-31,34-35,37-38,40H,1,9-10,14,16-19H2,2-8H3 696.0;708.0;796.0;696.0;696.0;796.0;696.0;1156.0;696.0;1056.0;1056.0;1044.0;1044.0;796.0;696.0;1156.0;708.0;696.0;1044.0;1044.0;796.0;696.0;696.0;796.0;696.0;696.0;696.0;696.0;796.0;696.0;796.0;696.0;696.0;696.0;796.0;696.0;960.0;1244.0;1144.0;796.0;1056.0;1056.0;796.0;696.0 2 89.0602:[C]([C])([C]O[C])[O];98.0341:[C]([C])=C([C])C(=O)[O];111.0421:C([C])(=[C])C(=O)O[C][C];112.0499:C([C])(=[C])C(=O)O[C][C];113.0572:C([C])(=[C])C(=O)O[C][C];125.0582:[C]([C])=C([C])C(=O)O[C][C];126.0649:[C]([C])=C([C])C(=O)O[C][C];127.0363:[C]([C]C([C]([C][O])[O])=O)[C];140.0783:[C]([C])=C([C])C(=O)O[C]([C])[C];141.0523:[C]([C])[C]([C](C([C][C])=O)[O])[O];142.0597:[C]([C])[C]([C](C([C][C])=O)[O])[O];155.0675:[C](=[C])C([C])([C][C]([C][C]=O)[O])[O];156.0759:[C](=[C])C([C])([C][C]([C][C]=O)[O])[O];169.0802:C([C])(=[C])C([C])([C][C]([C][C]=O)[O])[O];170.0907:C([C])(=[C])C([C])([C][C]([C][C]=O)[O])[O];171.0628:[C]([C]C([C]([C][O])[O])=O)[C][C]([C])[O];183.101:[C]([C][C]=[C][C]O[C])[C]=C([C])C(=O)[O];184.1075:C([C])(=[C])C(=O)O[C]([C])[C][C]([C])[C][O];185.0791:[C](=[C])C([C])([C][C]([C]C([C][O])=O)[O])[O];186.0859:[C](=[C])C([C])([C][C]([C]C([C][O])=O)[O])[O];199.0939:C([C])(=[C])C([C])([C][C]([C]C([C][O])=O)[O])[O];200.1019:C([C])(=[C])C([C])([C][C]([C]C([C][O])=O)[O])[O];214.1188:C([C])(=[C])C(=O)O[C]([C])[C][C]([C])[C]([C][O])[O];215.0901:[C]([C])([C][C]([C])O[C]=O)[C]([C](C([C])=O)[O])[O];216.087:[C]([C])([C][C]([C])O[C]=O)[C]([C](C([C])=O)[O])[O];227.1288:[C](=[C])[C]=C([C])C([C])([C][C]([C]C([C][O])=O)[O])[O];230.1122:C([C])(=[C])C([C])([C][C]([C]C([C]([C][O])[O])=O)[O])[O];243.1209:C([C])(=[C])C(=O)O[C]([C])[C][C]([C])[C]([C]([C]=O)[O])[O];244.1245:C([C])(=[C])C(=O)O[C]([C])[C][C]([C])[C]([C]([C]=O)[O])[O];257.1341:[C]([C])=C([C])C(=O)O[C]([C])[C][C]([C])[C]([C]([C]=O)[O])[O];259.1138:[C]([C])([C][C]([C])O[C]=O)[C]([C](C([C][C]([C])[O])=O)[O])[O];271.1525:[C]([C])=C([C])C(=O)O[C]([C])[C][C]([C])[C]([C](C([C])=O)[O])[O];272.1524:[C]([C])([C])[C]([C](C([C][C]([C]C([C])(C([C])=[C])[O])[O])=O)[O])[O];287.1501:C([C])(=[C])C(=O)O[C]([C])[C][C]([C])[C]([C](C([C][C][O])=O)[O])[O];303.14:[C]([C])([C][C]([C])O[C]=O)[C]([C](C([C][C]([C][C]([C])[O])[O])=O)[O])[O];315.1745:[C]([C])=C([C])C(=O)O[C]([C])[C][C]([C])[C]([C](C([C][C]([C])[O])=O)[O])[O];331.1732:[C]([C])C(=O)O[C]([C])[C][C]([C])[C]([C](C([C][C]([C][C]([C])[O])[O])=O)[O])[O];469.2421:[C]([C][C]=[C][C]([C]([C])[O])O[C])[C]=[C]C(=O)O[C]([C])[C][C]([C])[C]([C](C([C][C]([C][C]([C])[O])[O])=O)[O])[O];470.2428:[C]([C][C]=[C][C]([C]([C])[O])O[C])[C]=[C]C(=O)O[C]([C])[C][C]([C])[C]([C](C([C][C]([C][C]([C])[O])[O])=O)[O])[O];507.3128:[C]([C][C]=[C][C]O[C])[C]=C([C])C(=O)O[C]([C])[C][C]([C])[C]([C](C([C][C]([C]C([C])(C([C])=[C][C]=[C])[O])[O])=O)[O])[O];509.2714:[C]([C][C]=[C][C]([C]([C][C][C]C(=[C])[C]=C([C])C([C])([C][C]([C]C([C]([C][O])[O])=O)[O])[O])[O])O[C])[C]=C([C])C(=O)[O];510.2753:[C]([C][C]=[C][C]([C]([C][C][C]C(=[C])[C]=C([C])C([C])([C][C]([C]C([C]([C][O])[O])=O)[O])[O])[O])O[C])[C]=C([C])C(=O)[O];511.2768:[C]([C][C]=[C][C]([C][O])O[C])[C]=C([C])C(=O)O[C]([C])[C][C]([C])[C]([C](C([C][C]([C]C([C])(C([C])=[C])[O])[O])=O)[O])[O];551.3439:[C]([C][C]=[C][C]O[C])[C]=C([C])C(=O)O[C]([C])[C][C]([C])[C]([C](C([C][C]([C]C([C])(C([C])=[C]C(=[C])[C][C][C])[O])[O])=O)[O])[O] 594.376783308 CNP0339046 C33H54O9 89.0602:[C4H8O2]+H+;98.0341:[C5H6O2]+;111.0421:[C6H8O2-H]+;112.0499:[C6H8O2]+;113.0572:[C6H8O2]+H+;125.0582:[C7H10O2-H]+;126.0649:[C7H10O2]+;127.0363:[C6H8O3-H]+;140.0783:[C8H12O2]+;141.0523:[C7H9O3]+;142.0597:[C7H9O3]+H+;155.0675:[C8H11O3]+;156.0759:[C8H11O3]+H+;169.0802:[C9H14O3-H]+;170.0907:[C9H14O3]+;171.0628:[C8H12O4-H]+;183.101:[C10H14O3]+H+;184.1075:[C10H16O3]+;185.0791:[C9H13O4]+;186.0859:[C9H13O4]+H+;199.0939:[C10H16O4-H]+;200.1019:[C10H16O4]+;214.1188:[C11H18O4]+;215.0901:[C10H16O5-H]+;216.087:[C10H16O5]+;227.1288:[C12H18O4]+H+;230.1122:[C11H18O5]+;243.1209:[C12H18O5]+H+;244.1245:[C12H18O5+H]+H+;257.1341:[C13H20O5]+H+;259.1138:[C12H20O6-H]+;271.1525:[C14H22O5]+H+;272.1524:[C14H24O5]+;287.1501:[C14H22O6]+H+;303.14:[C14H24O7-H]+;315.1745:[C16H26O6]+H+;331.1732:[C16H27O7]+;469.2421:[C24H39O9-2H]+;470.2428:[C24H39O9-H]+;507.3128:[C28H44O8-H]+;509.2714:[C27H41O9]+;510.2753:[C27H41O9]+H+;511.2768:[C27H44O9-H]+;551.3439:[C31H50O8]+H+ UHFFFAOYSA ROXBIOKRBVVCGL 607.4079514026138 89.0602_46.3;98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;127.0363_126.0;140.0783_111.5;141.0523_84.0;142.0597_390.9;155.0675_260.6;156.0759_275.1;169.0802_65.2;170.0907_202.7;171.0628_362.0;183.101_86.9;184.1075_188.2;185.0791_69.5;186.0859_390.9;199.0939_362.0;200.1019_390.9;214.1188_115.8;215.0901_202.7;216.087_49.2;227.1288_140.4;230.1122_333.0;243.1209_390.9;244.1245_97.0;257.1341_65.2;259.1138_289.6;271.1525_97.0;272.1524_68.0;287.1501_97.0;303.14_52.1;315.1745_46.3;331.1732_376.4;469.2421_202.7;470.2428_72.4;507.3128_52.1;509.2714_999.0;510.2753_188.2;511.2768_101.3;551.3439_53.6 44 49 115 115_CNP0339046 1.0
0.8826219222867021 InChI=1S/C34H50N4O5/c1-21-7-9-25-19-34(21,20-38-33(35)36-3)13-11-24-5-4-6-26-17-27(12-14-37-26)43-32-16-23(8-10-29(32)40)15-28(24)31(18-30(25)41)42-22(2)39/h8,10,16,21,24-28,30-31,37,40-41H,4-7,9,12,14-15,17-20H2,1-3H3,(H3,35,36,38) 1056.0;1492.0;1392.0;1392.0;1492.0;1392.0;1592.0;1392.0;1492.0;1392.0;1492.0;1392.0;1492.0;1392.0;1256.0;1492.0;1392.0;1256.0;1156.0;1256.0;1156.0;1156.0;1256.0;796.0;1592.0;1592.0;1492.0;1492.0;1392.0;796.0;1201.0;1492.0;1101.0;1044.0;1392.0;1044.0;708.0;448.0;1101.0;1392.0;1392.0;360.0 2 98.0341:C([C])(=O)O[C][C][C];111.0421:C([C])(=O)O[C][C]([C])[C];112.0499:C([C])(=O)O[C][C]([C])[C];113.0572:C([C])(=O)O[C]([C])[C][C];125.0582:C([C])(=O)O[C][C]([C])[C][C];126.0649:C([C])(=O)O[C][C]([C])[C][C];127.0363:C([C])(=O)O[C]([C][C][O])[C];140.0783:C([C])(=O)O[C]([C])[C]([C])[C][C];141.0523:C([C])(=O)O[C]([C][C]([C])[O])[C];142.0597:C([C])(=O)O[C]([C][C]([C])[O])[C];155.0675:C([C])(=O)O[C]([C][C]([C][C])[O])[C];156.0759:C([C])(=O)O[C]([C][C]([C][C])[O])[C];169.0802:C([C])(=O)O[C]([C][C][O])[C]([C])[C][C];170.0907:C([C])(=O)O[C]([C][C][O])[C]([C])[C][C];171.0628:[c]1[c][c][c]c([c]1)O[C]2[C][C][N][C][C]2;183.101:[C]([C])[C][C]([C])[C]([C][C][O])OC([C])=O;184.1075:[C]([C])[C][C]([C])[C]([C][C][O])OC([C])=O;185.0791:[c]1[c][c][c]c([c]1)O[C]2[C][C][N][C]([C])[C]2;186.0859:[c]1[c][c][c]c([c]1)O[C]2[C][C][N][C]([C])[C]2;199.0939:[C]([C])[C]1[C][C]([C][C][N]1)Oc2[c][c][c][c][c]2;200.1019:[C]([C])[C]1[C][C]([C][C][N]1)Oc2[c][c][c][c][c]2;214.1188:[C]([C])[C]1[C][C]([C][C][N]1)Oc2[c]c([c][c][c]2)[C];227.1288:[C][C][C][C]1[C][C]([C][C][N]1)Oc2[c]c([c][c][c]2)[C];227.1989:[C]1[C][C]([C])[C]([C][C]1[C]([C])[O])[C][N]C(=[N])[N][C];230.1122:[c]1[c]c([C][C])[c]c(c1[O])O[C]2[C][C][N][C]([C])[C]2;243.1209:[c]1[c]c([C][C][C])[c]c(c1[O])O[C]2[C][C][N][C]([C])[C]2;244.1245:[c]1[c]c([C][C][C])[c]c(c1[O])O[C]2[C][C][N][C]([C])[C]2;257.1341:[c]1[c]c([C][C][C]C#[C])[c]c(c1[O])O[C]2[C][C][N][C][C]2;271.1525:[C]([C][C][C]1[C][C]([C][C][N]1)Oc2[c][c][c][c]c2[O])[C]C#[C];272.1524:[C]1[C][C][C]2[C][C]([C][C][N]2)Oc3[c]c([c][c]c3[O])[C][C][C]1;287.1501:[C]1[C][C]([C])C2(C#C[C]([C])[C][C]([C][C]([C]1[C]2)[O])OC([C])=O)[C];303.14:[c]1[c]c([C][C][C]OC([C])=O)[c]c(c1[O])O[C]2[C][C][N][C]([C])[C]2;315.1745:[C]1[C][C]([C])C2(C#C[C][C][C]([C][C]([C]1[C]2)[O])OC([C])=O)[C][N][C]=[N];331.1732:[C]1[C][C][C]2[C][C]([C][C][N]2)Oc3[c]c([c][c]c3[O])[C][C]([C]1)[C]O[C]=O;347.1664:[c]1[c]c([C][C][C]([C][C]([C])[O])OC([C])=O)[c]c(c1[O])O[C]2[C][C][N][C][C]2;375.1991:[C]1[C][C][C]2[C][C]([C][C][N]2)Oc3[c]c([c][c]c3[O])[C][C]([C]1)[C]([C][C][O])O[C]=O;469.2421:[C]1[C][C]([C])C2(C#C[C][C]([C]c3[c][c]c(c([c]3)[O])[O])[C]([C][C]([C]1[C]2)[O])OC([C])=O)[C][N]C(=[N])[N][C];507.3128:[C]1[C][C][C]2[C][C]([C][C][N]2)Oc3[c]c([c][c]c3[O])[C][C]4[C]1C#C[C]5[C][C]([C][C][C]5[C])[C]([C][C]4OC([C])=O)[O];509.2714:[C]1[C][C][C]2[C][C]([C][C][N]2)Oc3[c]c([c][c]c3[O])[C][C]4[C]1C#C[C]([C][C][C]([C][C]4OC([C])=O)[O])[C][N][C]=[N];510.2753:[c]1[c]c([C][C]2[C]C#C[C]([C][C][C]([C][C]2OC([C])=O)[O])[C][N]C(=[N])[N][C])[c]c(c1[O])O[C]3[C][C][N][C]([C])[C]3;511.2768:[C]([C])[C]1[C][C]([C][C][N]1)Oc2[c]c([c][c]c2[O])[C][C]([C]([C])C#C[C][C][N]C(=[N])[N][C])[C]([C][C][O])OC([C])=O;551.3439:[C]1[C][C][C]2[C][C]([C][C][N]2)Oc3[c]c([c][c]c3[O])[C][C]4[C]1C#CC5([C][C]([C][C][C]5[C])[C]([C][C]4[O])[O])[C][N]C(=[N])[N][C] 594.3781207000001 CNP0422851 C34H50N4O5 98.0341:[C5H5O2]+H+;111.0421:[C6H8O2-H]+;112.0499:[C6H8O2]+;113.0572:[C6H9O2]+;125.0582:[C7H10O2-H]+;126.0649:[C7H10O2]+;127.0363:[C6H9O3-2H]+;140.0783:[C8H12O2]+;141.0523:[C7H10O3-H]+;142.0597:[C7H10O3]+;155.0675:[C8H12O3-H]+;156.0759:[C8H12O3]+;169.0802:[C9H14O3-H]+;170.0907:[C9H14O3]+;171.0628:[C11H11NO-2H]+;183.101:[C10H16O3-H]+;184.1075:[C10H16O3]+;185.0791:[C12H13NO-2H]+;186.0859:[C12H13NO-H]+;199.0939:[C13H15NO-2H]+;200.1019:[C13H15NO-H]+;214.1188:[C14H17NO-H]+;227.1288:[C15H19NO-2H]+;227.1989:[C12H23N3O+H]+H+;230.1122:[C14H18NO2-2H]+;243.1209:[C15H19NO2-2H]+;244.1245:[C15H19NO2-H]+;257.1341:[C16H17NO2+H]+H+;271.1525:[C17H20NO2]+H+;272.1524:[C17H23NO2-H]+;287.1501:[C18H25O3-2H]+;303.14:[C17H22NO4-H]+;315.1745:[C18H24N2O3-H]+;331.1732:[C19H24NO4]+H+;347.1664:[C19H25NO5]+;375.1991:[C21H28NO5]+H+;469.2421:[C26H35N3O5]+;507.3128:[C31H42NO5-H]+;509.2714:[C29H37N3O5+H]+H+;510.2753:[C28H38N4O5]+;511.2768:[C28H39N4O5]+;551.3439:[C32H47N4O4]+ UHFFFAOYSA SFOYCRIHRCDGDP 556.6519397694276 98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;127.0363_126.0;140.0783_111.5;141.0523_84.0;142.0597_390.9;155.0675_260.6;156.0759_275.1;169.0802_65.2;170.0907_202.7;171.0628_362.0;183.101_86.9;184.1075_188.2;185.0791_69.5;186.0859_390.9;199.0939_362.0;200.1019_390.9;214.1188_115.8;227.1288_140.4;227.1989_72.4;230.1122_333.0;243.1209_390.9;244.1245_97.0;257.1341_65.2;271.1525_97.0;272.1524_68.0;287.1501_97.0;303.14_52.1;315.1745_46.3;331.1732_376.4;347.1664_231.7;375.1991_105.7;469.2421_202.7;507.3128_52.1;509.2714_999.0;510.2753_188.2;511.2768_101.3;551.3439_53.6 42 49 115 115_CNP0422851 0.8029878687048241
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0.8550124248174709 InChI=1S/C34H50N4O5/c1-22(39)42-30-21-26(40)12-16-34(14-4-3-8-32(34)38-33(35)36-2)15-11-24-6-5-7-25-20-27(13-17-37-25)43-31-19-23(18-28(24)30)9-10-29(31)41/h9-10,19,24-28,30,32,37,40-41H,3-8,12-14,16-18,20-21H2,1-2H3,(H3,35,36,38) 1156.0;1056.0;1156.0;1056.0;1056.0;1156.0;1056.0;1244.0;1392.0;1492.0;1492.0;1392.0;1492.0;1392.0;1256.0;1492.0;1392.0;1256.0;1156.0;1256.0;1156.0;1156.0;1256.0;796.0;1592.0;1492.0;1492.0;1392.0;796.0;1201.0;1492.0;1101.0;1044.0;1492.0;1044.0;708.0;653.0;1101.0;1392.0;1392.0;360.0 2 89.0602:[C]([C])([C][C][O])[O];98.0341:C([C])(=O)O[C][C][C];111.0421:C([C])(=O)O[C][C][C][C];112.0499:C([C])(=O)O[C][C][C][C];113.0572:C([C])(=O)O[C][C][C][C];125.0582:[C][C][C][C][C]OC([C])=O;126.0649:[C][C][C][C][C]OC([C])=O;127.0363:[C][C][C]([C][C]O[C]=O)[O];140.0783:C([C])(=O)O[C]([C])[C]([C])[C][C];142.0597:C([C])(=O)O[C]([C][C]([C])[O])[C];155.0675:C([C])(=O)O[C]([C][C][O])[C]([C])[C];156.0759:C([C])(=O)O[C]([C][C][O])[C]([C])[C];169.0802:C([C])(=O)O[C]([C][C][O])[C]([C])[C][C];170.0907:C([C])(=O)O[C]([C][C][O])[C]([C])[C][C];171.0628:[c]1[c][c][c]c([c]1)O[C]2[C][C][N][C][C]2;183.101:[C]([C])[C][C]([C])[C]([C][C][O])OC([C])=O;184.1075:[C]([C])[C][C]([C])[C]([C][C][O])OC([C])=O;185.0791:[c]1[c][c][c]c([c]1)O[C]2[C][C][N][C]([C])[C]2;186.0859:[c]1[c][c][c]c([c]1)O[C]2[C][C][N][C]([C])[C]2;199.0939:[C]([C])[C]1[C][C]([C][C][N]1)Oc2[c][c][c][c][c]2;200.1019:[C]([C])[C]1[C][C]([C][C][N]1)Oc2[c][c][c][c][c]2;214.1188:[C]([C])[C]1[C][C]([C][C][N]1)Oc2[c]c([c][c][c]2)[C];227.1288:[C][C][C][C]1[C][C]([C][C][N]1)Oc2[c]c([c][c][c]2)[C];227.1989:[C]1[C][C][C]([C]([C]1)[C][C][C]([C])[O])[N]C(=[N])[N][C];243.1209:[c]1[c]c([C][C][C])[c]c(c1[O])O[C]2[C][C][N][C]([C])[C]2;244.1245:[c]1[c]c([C][C][C])[c]c(c1[O])O[C]2[C][C][N][C]([C])[C]2;257.1341:[c]1[c]c([C][C][C]C#[C])[c]c(c1[O])O[C]2[C][C][N][C][C]2;271.1525:[C]([C][C][C]1[C][C]([C][C][N]1)Oc2[c][c][c][c]c2[O])[C]C#[C];272.1524:[C]1[C][C][C]2[C][C]([C][C][N]2)Oc3[c]c([c][c]c3[O])[C][C][C]1;287.1501:[C]1[C][C][C]C2([C]1)C#C[C]([C])[C][C]([C][C]([C][C]2)[O])OC([C])=O;303.14:[c]1[c]c([C][C][C]OC([C])=O)[c]c(c1[O])O[C]2[C][C][N][C]([C])[C]2;315.1745:[C]1[C][C][C](C2([C]1)C#C[C][C][C]([C][C]([C][C]2)[O])OC([C])=O)[N][C]=[N];331.1732:[C]1[C][C][C]2[C][C]([C][C][N]2)Oc3[c]c([c][c]c3[O])[C][C]([C]1)[C]O[C]=O;347.1664:[c]1[c]c([C][C][C]([C][C][O])OC([C])=O)[c]c(c1[O])O[C]2[C][C][N][C]([C])[C]2;375.1991:[C]1[C][C][C]2[C][C]([C][C][N]2)Oc3[c]c([c][c]c3[O])[C][C]([C]1)[C]([C][C][O])O[C]=O;469.2421:[C]1[C][C][C](C2([C]1)C#C[C][C]([C]c3[c][c]c(c([c]3)[O])[O])[C]([C][C]([C][C]2)[O])OC([C])=O)[N]C(=[N])[N][C];507.3128:[C]1[C][C][C]C2([C]1)C#C[C]3[C][C][C][C]4[C][C]([C][C][N]4)Oc5[c]c([c][c]c5[O])[C][C]3[C]([C][C]([C][C]2)[O])O[C]=O;509.2714:[C]1[C][C][C]2[C][C]([C][C][N]2)Oc3[c]c([c][c]c3[O])[C][C]4[C]1C#C[C]([C][C][C]([C][C]4OC([C])=O)[O])[C][N][C]=[N];510.2753:[c]1[c]c([C][C]2[C]([C])C#C[C]([C][C][C]([C][C]2OC([C])=O)[O])[C][N]C(=[N])[N][C])[c]c(c1[O])O[C]3[C][C][N][C][C]3;511.2768:[c]1[c]c([C][C]2[C]([C])C#C[C]([C][C][C]([C][C]2OC([C])=O)[O])[C][N]C(=[N])[N][C])[c]c(c1[O])O[C]3[C][C][N][C][C]3;551.3439:[C]1[C][C][C](C2([C]1)C#C[C]3[C][C][C][C]4[C][C]([C][C][N]4)Oc5[c]c([c][c]c5[O])[C][C]3[C]([C][C]([C][C]2)[O])[O])[N]C(=[N])[N][C] 594.3781207000001 CNP0422838 C34H50N4O5 89.0602:[C4H7O2+H]+H+;98.0341:[C5H6O2]+;111.0421:[C6H8O2-H]+;112.0499:[C6H8O2]+;113.0572:[C6H8O2]+H+;125.0582:[C7H10O2-H]+;126.0649:[C7H10O2]+;127.0363:[C6H9O3-2H]+;140.0783:[C8H12O2]+;142.0597:[C7H11O3-H]+;155.0675:[C8H12O3-H]+;156.0759:[C8H12O3]+;169.0802:[C9H14O3-H]+;170.0907:[C9H14O3]+;171.0628:[C11H11NO-2H]+;183.101:[C10H16O3-H]+;184.1075:[C10H16O3]+;185.0791:[C12H13NO-2H]+;186.0859:[C12H13NO-H]+;199.0939:[C13H15NO-2H]+;200.1019:[C13H15NO-H]+;214.1188:[C14H17NO-H]+;227.1288:[C15H19NO-2H]+;227.1989:[C12H23N3O+H]+H+;243.1209:[C15H19NO2-2H]+;244.1245:[C15H19NO2-H]+;257.1341:[C16H17NO2+H]+H+;271.1525:[C17H20NO2]+H+;272.1524:[C17H23NO2-H]+;287.1501:[C18H25O3-2H]+;303.14:[C17H22NO4-H]+;315.1745:[C18H24N2O3-H]+;331.1732:[C19H24NO4]+H+;347.1664:[C19H26NO5-H]+;375.1991:[C21H28NO5]+H+;469.2421:[C26H35N3O5]+;507.3128:[C31H41NO5]+;509.2714:[C29H37N3O5+H]+H+;510.2753:[C28H38N4O5]+;511.2768:[C28H38N4O5]+H+;551.3439:[C32H47N4O4]+ UHFFFAOYSA RUMBOVDJRLLTAS 539.2391836002981 89.0602_46.3;98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;127.0363_126.0;140.0783_111.5;142.0597_390.9;155.0675_260.6;156.0759_275.1;169.0802_65.2;170.0907_202.7;171.0628_362.0;183.101_86.9;184.1075_188.2;185.0791_69.5;186.0859_390.9;199.0939_362.0;200.1019_390.9;214.1188_115.8;227.1288_140.4;227.1989_72.4;243.1209_390.9;244.1245_97.0;257.1341_65.2;271.1525_97.0;272.1524_68.0;287.1501_97.0;303.14_52.1;315.1745_46.3;331.1732_376.4;347.1664_231.7;375.1991_105.7;469.2421_202.7;507.3128_52.1;509.2714_999.0;510.2753_188.2;511.2768_101.3;551.3439_53.6 41 49 115 115_CNP0422838 0.7899933553375702
0.7312039017618933 InChI=1S/C35H50N2O6/c1-21(2)22(3)7-8-23(4)30-11-12-31-29-10-9-25-19-28(13-15-34(25,5)32(29)14-16-35(30,31)6)43-33(38)24-17-26(36(39)40)20-27(18-24)37(41)42/h9,17-18,20-23,28-32H,7-8,10-16,19H2,1-6H3 1144.0;1629.0;1729.0;2020.0;1920.0;2020.0;2120.0;2120.0;1784.0;1408.0;448.0;1244.0;348.0;348.0;448.0;2120.0;1303.0 2 98.0341:[C][C][C]([C])O[C]=O;111.0421:[c]([c])[c]c([c])N(=O)=O;112.0499:[c]([c])[c]c([c])N(=O)=O;113.0572:[C][C][C]([C])OC([c])=O;125.0582:c([c])([c])C(=O)O[C]([C])[C];126.0649:c([c])([c])C(=O)O[C]([C])[C];127.0363:[c]([c]c([c])N(=O)=O)[C]=O;140.0783:[C]1[C][C]([C][C][C]1[C])O[C]=O;171.0628:[C][C][C]OC([c][c][c]N(=O)=O)=O;303.14:[C]1[C]=C2[C][C]([C][C]C2([C])[C]([C][C])[C]1)OC([c][c][c]N(=O)=O)=O;331.1732:[C]1[C]=C2[C][C]([C][C]C2([C])[C]([C][C])[C]1)OC(c([c])[c]c([c])N(=O)=O)=O;469.2421:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C][C][C][C]4[C]13)OC(c5[c]c([c]c([c]5)N(=O)=O)N(=O)=O)=O;470.2428:[C]1[C]=C([C][C]OC(c2[c]c([c]c([c]2)N(=O)=O)N(=O)=O)=O)[C]([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C][C];509.2714:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C])OC(c5[c]c([c]c([c]5)N(=O)=O)N(=O)=O)=O;510.2753:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C])OC(c5[c]c([c]c([c]5)N(=O)=O)N(=O)=O)=O;511.2768:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C][C]C4([C])[C]([C][C][C]4[C]13)[C]([C])[C])OC(c5[c]c([c]c([c]5)N(=O)=O)N(=O)=O)=O;551.3439:[C]([C][C]([C])[C]([C])[C])[C]([C])[C]1[C][C][C]2[C]3[C][C]=C([C][C]OC(c4[c]c([c]c([c]4)N(=O)=O)N=O)=O)[C]([C])[C]3[C][C]C12[C] 594.36688732 CNP0369628 C35H50N2O6 98.0341:[C5H7O2-H]+;111.0421:[C5H3NO2+H]+H+;112.0499:[C5H3NO2+2H]+H+;113.0572:[C6H7O2+H]+H+;125.0582:[C7H7O2+H]+H+;126.0649:[C7H7O2+2H]+H+;127.0363:[C5H2NO3+2H]+H+;140.0783:[C8H10O2+H]+H+;171.0628:[C7H6NO4+2H]+H+;303.14:[C17H20NO4]+H+;331.1732:[C19H22NO4+2H]+H+;469.2421:[C26H31N2O6+H]+H+;470.2428:[C26H31N2O6+2H]+H+;509.2714:[C29H37N2O6]+;510.2753:[C29H37N2O6]+H+;511.2768:[C29H37N2O6+H]+H+;551.3439:[C33H46N2O5]+H+ UHFFFAOYSA DUSHICSIWBCOHK 461.1556318793968 98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;127.0363_126.0;140.0783_111.5;171.0628_362.0;303.14_52.1;331.1732_376.4;469.2421_202.7;470.2428_72.4;509.2714_999.0;510.2753_188.2;511.2768_101.3;551.3439_53.6 17 49 115 115_CNP0369628 0.7373698174791662
0.6892534547745555 InChI=1S/C34H50N4O5/c1-5-6-7-10-24(11-14-27(39)15-12-25-13-16-29(40)30(21-25)42-4)19-26-20-28(38-33(35)37-3)32(41)31(22-26)43-34(23-36-2)17-8-9-18-34/h11,13-14,16,20-22,24,36,40-41H,5-10,12,15,17-19,23H2,1-4H3,(H3,35,37,38) 1224.0;908.0;908.0;808.0;1224.0;796.0;1224.0;448.0;1224.0;1629.0;1584.0;765.0;1584.0;1244.0;1584.0;610.0;1684.0;653.0;1684.0;753.0;1784.0;853.0;348.0;896.0 2 98.0341:c([c])(c([c])O[C])[O];111.0421:[c]1[c][c][c]c(c1[O])[O];112.0499:[c]([c])c(c([c])O[C])[O];113.0572:[c]([c][N]C(=[N])[N][C])[O];125.0582:[c]1[c][c][c]c(c1[O])O[C];126.0649:c([c])([c][O])[N]C(=[N])[N][C];140.0783:[C]1[C][C]C([C]1)([C])O[c][c][O];141.0523:c([c][N]C(=[N])[N][C])([c][O])[O];142.0597:c([c][N]C(=[N])[N][C])([c][O])[O];155.0675:c([c])(c([c][O])[O])[N]C(=[N])[N][C];156.0759:c([c])(c([c][O])[O])[N]C(=[N])[N][C];169.0802:c([c])(c(c([c])[O])[O])[N]C(=[N])[N][C];170.0907:c([c])(c(c([c])[O])[O])[N]C(=[N])[N][C];216.087:[C](=[C][C])C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O;271.1525:[C]1[C][C]C([C]1)([C][N][C])Oc2[c][c][c]c([c]2)[N]C(=[N])[N][C];272.1524:[C]1[C][C]C([C]1)([C][N][C])Oc2[c][c][c]c([c]2)[N]C(=[N])[N][C];287.1501:[C]([C])[C][C][C]([C]=[C]C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O)[C];469.2421:[C]([C])[C][C][C][C]([C]=[C]C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O)[C]c2[c]c(c(c([c]2)[O])[O])[N]C(=[N])[N];470.2428:[C](=[C][C][C]c1[c]c(c(c([c]1)O[C][C][N][C])[O])[N]C(=[N])[N][C])C([C][C]c2[c][c]c(c([c]2)O[C])[O])=O;507.3128:[C]([C])[C][C][C][C]([C]=[C]C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O)[C]c2[c][c]c(c([c]2)OC3([C][C][C][C]3)[C][N])[O];509.2714:[C]1[C][C]C([C]1)([C][N])Oc2[c]c([C][C][C]=[C]C([C][C]c3[c][c]c(c([c]3)O[C])[O])=O)[c]c(c2[O])[N]C(=[N])[N][C];510.2753:[C]1[C][C]C([C]1)([C][N])Oc2[c]c([C][C][C]=[C]C([C][C]c3[c][c]c(c([c]3)O[C])[O])=O)[c]c(c2[O])[N]C(=[N])[N][C];511.2768:[C]1[C][C]C([C]1)([C][N])Oc2[c]c([C][C][C]=[C]C([C][C]c3[c][c]c(c([c]3)O[C])[O])=O)[c]c(c2[O])[N]C(=[N])[N][C];551.3439:[C]([C])[C][C][C][C]([C]=[C]C([C][C]c1[c][c]c(c([c]1)O[C])[O])=O)[C]c2[c]c(c(c([c]2)O[C]3[C][C][C][C]3)[O])[N]C(=[N])[N][C] 594.3781207000001 CNP0101890 C34H50N4O5 98.0341:[C5H6O2]+;111.0421:[C6H4O2+2H]+H+;112.0499:[C6H7O2]+H+;113.0572:[C4H7N3O]+;125.0582:[C7H7O2+H]+H+;126.0649:[C5H8N3O]+;140.0783:[C8H10O2+H]+H+;141.0523:[C5H7N3O2]+;142.0597:[C5H7N3O2]+H+;155.0675:[C6H8N3O2]+H+;156.0759:[C6H8N3O2+H]+H+;169.0802:[C7H9N3O2+H]+H+;170.0907:[C7H9N3O2+2H]+H+;216.087:[C13H14O3-2H]+;271.1525:[C15H21N4O-2H]+;272.1524:[C15H21N4O-H]+;287.1501:[C18H24O3-H]+;469.2421:[C26H33N3O5+H]+H+;470.2428:[C25H31N4O5+2H]+H+;507.3128:[C31H41NO5]+;509.2714:[C28H36N4O5]+H+;510.2753:[C28H36N4O5+H]+H+;511.2768:[C28H36N4O5+2H]+H+;551.3439:[C32H44N3O5]+H+ UHFFFAOYSA YOZAVRBTQDDFDF 434.69832654848426 98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;140.0783_111.5;141.0523_84.0;142.0597_390.9;155.0675_260.6;156.0759_275.1;169.0802_65.2;170.0907_202.7;216.087_49.2;271.1525_97.0;272.1524_68.0;287.1501_97.0;469.2421_202.7;470.2428_72.4;507.3128_52.1;509.2714_999.0;510.2753_188.2;511.2768_101.3;551.3439_53.6 24 49 115 115_CNP0101890 0.7091094330031434
0.6781764869649318 InChI=1S/C36H51NO6/c1-22-30-27-14-9-15-28(31(39)25-13-8-12-24(18-25)23-10-4-5-11-23)37(27)21-36(16-6-3-7-17-36)19-29(30)42-32(22)34-33(41-2)26(20-38)35(40)43-34/h8,13,19,22-25,27-28,30-31,38-39H,3-7,9-12,14-18,20-21H2,1-2H3/p+1 1168.0;1768.0;1868.0;1101.0;1101.0;1172.0;653.0;1628.0;1044.0;1044.0;2132.0;708.0;796.0;1628.0;696.0;696.0;908.0;1628.0 2 98.0341:C([C])(=[C]O[C])[C]=O;111.0421:[C]1([C])[C][C]OC1=[C][O];112.0499:[C]1([C])[C][C]OC1=[C][O];127.0363:C1([C])=C([C]OC1=O)O[C];141.0523:C([C][O])(=C([C]=[C])O[C])[C]=O;155.0675:[C]1([C])[C][C]OC1=C([C]O[C])[O];169.0802:[C]([C])[C]=[C]C(=C([C][O])[C]=O)O[C];185.0791:[C]([C])C(=[C]C(=C([C][O])[C]=O)O[C])[O];331.1732:[C]1[C][C][C]C2([C]1)[C]=C3[C]([C]([C])C(=C4C(=[C]C(=O)O4)O[C])O3)[C][N+][C]2;347.1664:[C]1[C][C][C]C2([C]1)[C]=C3[C]([C]C(=C4C(=C([C][O])C(=O)O4)O[C])O3)[C][N+][C]2;375.1991:[C]1[C][C][C]C2([C]1)[C]=C3[C]([C]([C])C(=C4C(=C([C][O])C(=O)O4)O[C])O3)[C]([C])[N+][C]2;469.2421:[C]1[C][C][C]C2([C]1)[C]=C3[C]([C]C(=C4C(=C([C][O])C(=O)O4)O[C])O3)[C]5[C][C][C][C]([C]([C][C]=[C])[O])[N+]5[C]2;470.2428:[C]1[C][C][C]C2([C]1)[C]=C3[C]([C]C(=C4C(=C([C][O])C(=O)O4)O[C])O3)[C]5[C][C][C][C]([C]([C][C]=[C])[O])[N+]5[C]2;507.3128:[C]1[C][C][C]C2([C]1)[C]=C3[C]([C]([C])C(=C4C(=C([C])C(=O)O4)O[C])O3)[C]5[C][C][C][C]([C]([C]6[C]=[C][C][C][C]6)[O])[N+]5[C]2;509.2714:[C]1[C][C][C]C2([C]1)[C]=C3[C]([C]C(=C4C(=C([C][O])C(=O)O4)O[C])O3)[C]5[C][C][C][C]([C]([C]6[C]=[C][C][C][C]6)[O])[N+]5[C]2;510.2753:[C]1[C][C][C]C2([C]1)[C]=C3[C]([C]C(=C4C(=C([C][O])C(=O)O4)O[C])O3)[C]5[C][C][C][C]([C]([C]6[C]=[C][C][C][C]6)[O])[N+]5[C]2;511.2768:[C]1[C][C][C]C2([C]1)[C]=C3[C]([C]C(=C4C(=C([C][O])C(=O)O4)O[C])O3)[C]5[C][C][C][C]([C]([C]6[C]=[C][C][C][C]6)[O])[N+]5[C]2;551.3439:[C]1[C][C][C]([C]1)[C]2[C][C]=[C][C]([C]2)[C]([C]3[C][C][C][C]4[C]5[C]([C])C(=C6C(=[C]C(=O)O6)[O])OC5=[C]C7([C][C][C][C][C]7)[C][N+]43)[O] 594.37891480409 CNP0165209 C36H52NO6+ 98.0341:[C5H4O2+H]+H+;111.0421:[C6H5O2+H]+H+;112.0499:[C6H5O2+2H]+H+;127.0363:[C6H4O3+2H]+H+;141.0523:[C7H6O3+2H]+H+;155.0675:[C8H8O3+2H]+H+;169.0802:[C9H10O3+2H]+H+;185.0791:[C9H10O4+2H]+H+;331.1732:[C19H23NO4+H]+H+;347.1664:[C19H23NO5+H]+H+;375.1991:[C21H28NO5]+H+;469.2421:[C27H35NO6]+;470.2428:[C27H35NO6]+H+;507.3128:[C31H41NO5]+;509.2714:[C30H40NO6-H]+;510.2753:[C30H40NO6]+;511.2768:[C30H40NO6]+H+;551.3439:[C34H46NO5+2H]+H+ UHFFFAOYSA FWQPMJKPTFVFSL 427.712305170253 98.0341_89.8;111.0421_188.2;112.0499_159.3;127.0363_126.0;141.0523_84.0;155.0675_260.6;169.0802_65.2;185.0791_69.5;331.1732_376.4;347.1664_231.7;375.1991_105.7;469.2421_202.7;470.2428_72.4;507.3128_52.1;509.2714_999.0;510.2753_188.2;511.2768_101.3;551.3439_53.6 18 49 115 115_CNP0165209 0.7153051657537494
0.6501715854228322 InChI=1S/C33H54O9/c1-16(2)7-8-17(3)25-22(41-31-29(39)30(40-6)27(37)23(15-34)42-31)14-20-24-19(10-12-33(20,25)5)32(4)11-9-18(35)13-21(32)26(36)28(24)38/h7-8,16-19,21-23,25-31,34-39H,9-15H2,1-6H3 1156.0;1268.0;1044.0;1592.0;1492.0;796.0;1244.0;1144.0;1268.0;1592.0;1044.0;1756.0;1044.0;1244.0;708.0;1144.0;796.0;696.0;696.0;696.0;1308.0;1408.0;1244.0 2 89.0602:[C]([C])([C]O[C])[O];98.0341:[C]([C])[C]([C]O[C])[O];112.0499:[C]([C][C]([C])[C])([C][O])[O];113.0572:[C]([C][C]([C])[C])([C][O])[O];125.0582:[C]1[C][C]([C][C]([C][O])[C]1)[O];126.0649:[C]1[C][C]([C][C]([C][O])[C]1)[O];127.0363:[C]([C])[C]([C]([C][O])O[C])[O];140.0783:[C]([C])[C]([C])[C]([C])[C]([C][O])[O];142.0597:[C]([C])([C][C][C]([C]([C])[O])[O])[O];155.0675:[C]1[C][C]([C][C]([C]([C][O])[O])[C]1)[O];156.0759:[C]1[C][C]([C][C]([C]([C][O])[O])[C]1)[O];183.101:[C]1[C][C]([C][C]2[C]([C]([C][C][C]12)[O])[O])[O];184.1075:[C]1[C][C]([C][C]2[C]([C]([C][C][C]12)[O])[O])[O];259.1138:[C]([C])[C][C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])O[C])[O];287.1501:[C](=[C])[C]([C])[C][C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])O[C])[O];315.1745:[C](=[C][C]([C])[C])[C]([C])[C][C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])O[C])[O];469.2421:[C]1[C][C]2C(=C3[C][C]([C]C13[C])O[C]4[C]([C]([C]([C]([C][O])O4)[O])O[C])[O])[C]([C]([C]([C][C][O])[C]2[C])[O])[O];470.2428:[C]1[C][C]2C(=C3[C][C]([C]C13[C])O[C]4[C]([C]([C]([C]([C][O])O4)[O])O[C])[O])[C]([C]([C]([C][C][O])[C]2[C])[O])[O];507.3128:[C]1[C][C]([C][C]2[C]([C](C=3[C]([C][C]C4([C])C3[C][C]([C]4[C][C])O[C]5[C]([C]([C]([C]([C])O5)[O])O[C])[O])C12[C])[O])[O])[O];509.2714:[C]1[C][C]([C][C]2[C]([C](C=3[C]([C][C]C4([C])C3[C][C]([C]4[C])O[C]5[C]([C]([C]([C]([C][O])O5)[O])O[C])[O])C12[C])[O])[O])[O];510.2753:[C]1[C][C]([C][C]2[C]([C](C=3[C]([C][C]C4([C])C3[C][C]([C]4[C])O[C]5[C]([C]([C]([C]([C][O])O5)[O])O[C])[O])C12[C])[O])[O])[O];511.2768:[C]1[C][C]([C][C]2[C]([C](C=3[C]([C][C]C4([C])C3[C][C]([C]4[C])O[C]5[C]([C]([C]([C]([C][O])O5)[O])O[C])[O])C12[C])[O])[O])[O];551.3439:[C](=[C][C]([C])[C])[C]([C])[C]1[C]([C]C2=C3[C]([C][C]C21[C])C([C])([C])[C]([C])[C]([C]3[O])[O])O[C]4[C]([C]([C]([C]([C][O])O4)[O])O[C])[O] 594.3767833080001 CNP0431858 C33H54O9 89.0602:[C4H7O2+H]+H+;98.0341:[C5H8O2-2H]+;112.0499:[C6H10O2-2H]+;113.0572:[C6H10O2-H]+;125.0582:[C7H11O2-2H]+;126.0649:[C7H11O2-H]+;127.0363:[C6H9O3-2H]+;140.0783:[C8H14O2-2H]+;142.0597:[C7H11O3-H]+;155.0675:[C8H13O3-2H]+;156.0759:[C8H13O3-H]+;183.101:[C10H14O3]+H+;184.1075:[C10H14O3+H]+H+;259.1138:[C12H21O6-2H]+;287.1501:[C14H23O6]+;315.1745:[C16H28O6-H]+;469.2421:[C24H37O9]+;470.2428:[C24H37O9]+H+;507.3128:[C28H43O8]+;509.2714:[C27H42O9-H]+;510.2753:[C27H42O9]+;511.2768:[C27H42O9]+H+;551.3439:[C31H50O8]+H+ UHFFFAOYSA NFAOKIVJRWMEHT 410.0501755847181 89.0602_46.3;98.0341_89.8;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;127.0363_126.0;140.0783_111.5;142.0597_390.9;155.0675_260.6;156.0759_275.1;183.101_86.9;184.1075_188.2;259.1138_289.6;287.1501_97.0;315.1745_46.3;469.2421_202.7;470.2428_72.4;507.3128_52.1;509.2714_999.0;510.2753_188.2;511.2768_101.3;551.3439_53.6 23 49 115 115_CNP0431858 0.7596196458802719
0.628288062909061 InChI=1S/C33H54O9/c1-16(2)6-9-23(36)17(3)27-24(41-31-30(40)29(39)28(38)25(15-34)42-31)13-22-20-8-7-18-12-19(35)10-11-32(18,4)21(20)14-26(37)33(22,27)5/h7,16-17,19-25,27-31,34-36,38-40H,6,8-15H2,1-5H3 1604.0;1044.0;1144.0;1144.0;1044.0;1144.0;1392.0;1144.0;796.0;696.0;796.0;896.0;696.0;1156.0;1044.0 2 89.0602:[C]([C])O[C][C][O];140.0783:[C]([C][C][O])[C]([C])[C][C][C]=O;227.1989:[C]([C][C]([C])[C])[C]([C]([C])[C]1[C]([C][C][C]1[C])[O])[O];259.1138:[C]1[C][C]([C][C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];287.1501:[C]([C])[C]1[C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];303.14:[C]1[C][C]([C]C1([C])C([C])=O)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];315.1745:[C]([C][C]([C])[C])[C]([C]([C])[C][C]([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O])[O];331.1732:[C]([C])([C]([C])[O])[C]1[C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];347.1664:[C]([C])([C][O])[C]1[C]([C][C]C1([C])[C]=O)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];375.1991:[C]([C])([C]([C])[O])[C]1[C]([C][C]C1([C])C([C])=O)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];507.3128:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C]C(C4([C])[C]([C][C]([C]4[C]([C])[C]([C])[O])O[C]5[C]([C]([C]([C]O5)[O])[O])[O])[C]13)=O)[O];509.2714:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C]C(C4([C])[C]([C][C]([C]4[C][C][O])O[C]5[C]([C]([C]([C]([C][O])O5)[O])[O])[O])[C]13)=O)[O];510.2753:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C]C(C4([C])[C]([C][C]([C]4[C][C][O])O[C]5[C]([C]([C]([C]([C][O])O5)[O])[O])[O])[C]13)=O)[O];511.2768:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C]C(C4([C])[C]([C][C]([C]4[C][C][O])O[C]5[C]([C]([C]([C]([C][O])O5)[O])[O])[O])[C]13)=O)[O];551.3439:[C]1[C]=C([C])C([C])([C])[C]2[C]C(C3([C])[C]([C][C]([C]3[C]([C])[C]([C][C][C]([C])[C])[O])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[C]12)=O 594.376783308 CNP0302300 C33H54O9 89.0602:[C4H6O2+2H]+H+;140.0783:[C8H12O2]+;227.1989:[C14H25O2+H]+H+;259.1138:[C12H19O6]+;287.1501:[C14H23O6]+;303.14:[C14H21O7+H]+H+;315.1745:[C16H28O6-H]+;331.1732:[C16H27O7]+;347.1664:[C16H25O8+H]+H+;375.1991:[C18H29O8+H]+H+;507.3128:[C28H41O8+H]+H+;509.2714:[C27H40O9]+H+;510.2753:[C27H40O9+H]+H+;511.2768:[C27H40O9+2H]+H+;551.3439:[C31H50O8]+H+ UHFFFAOYSA SSKCHMMXHKDIIN 396.2486769490183 89.0602_46.3;140.0783_111.5;227.1989_72.4;259.1138_289.6;287.1501_97.0;303.14_52.1;315.1745_46.3;331.1732_376.4;347.1664_231.7;375.1991_105.7;507.3128_52.1;509.2714_999.0;510.2753_188.2;511.2768_101.3;551.3439_53.6 15 49 115 115_CNP0302300 0.7548715633545758
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0.5909218885929834 InChI=1S/C33H54O9/c1-17-5-12-33(39-16-17)18(2)25-23(41-33)13-22-20-7-11-32(42-29-28(38)27(37)26(36)24(15-34)40-29)14-19(35)6-10-31(32,4)21(20)8-9-30(22,25)3/h17-29,34-38H,5-16H2,1-4H3 1604.0;1156.0;1404.0;1504.0;1504.0;1044.0;1404.0;796.0;808.0;1256.0;1244.0;1156.0;1144.0;1156.0;808.0;1056.0;1056.0;1156.0;696.0;1492.0;1392.0;1392.0;1044.0 2 89.0602:[C]([C])[C](O[C])[O];98.0341:[C]1[C][C][C]O[C]1[O];111.0421:[C]1([C])[C][C]([C])O[C]1[O];112.0499:[C]1([C])[C][C]([C])O[C]1[O];113.0572:[C]1[C][C]([C])[C]O[C]1[O];125.0582:[C]1[C][C][C]OC1([C][C])[O];126.0649:[C]1[C][C][C]OC1([C][C])[O];140.0783:[C]1[C][C]([C]C([C])([C]1[C])[O])[O];199.0939:[C]1[C][C]([C][C]([C]1[C])O[C]O[C][C][O])[O];200.1019:[C]1[C][C]([C][C]([C]1[C])O[C]O[C][C][O])[O];230.1122:[C]1[C][C]([C][C]([C]1[C])O[C]([C][O])O[C][C][O])[O];259.1138:[C]1[C][C]([C][C]([C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];271.1525:[C]1[C][C]([C]C2([C][C][C][C]C12[C])O[C]([C]([C][O])[O])[O])[O];272.1524:[C]1[C][C]([C]C2([C][C][C][C]C12[C])O[C]([C]([C][O])[O])[O])[O];287.1501:[C]1[C][C]([C]C([C][C])([C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];303.14:[C]1[C][C]([C]C([C])([C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O];315.1745:[C]1[C][C]([C]C2([C][C][C][C]C12[C])O[C]3[C]([C]([C]([C]O3)[O])[O])[O])[O];331.1732:[C]1[C][C]([C]C2([C][C][C][C][C]12)O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O])[O];507.3128:[C]1[C][C]2[C]([C][C]C3([C][C]([C][C]C23[C])[O])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[C]5[C][C]6[C]([C]([C])[C]O6)C15[C];509.2714:[C]1[C][C]2[C]([C][C]C3([C][C]([C][C]C23[C])[O])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[C]5[C][C]6[C]([C][C]([O])O6)C15[C];510.2753:[C]1[C][C]2[C]([C][C]C3([C][C]([C][C]C23[C])[O])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[C]5[C][C]6[C]([C][C]([O])O6)C15[C];511.2768:[C]1[C][C]2[C]([C][C]C3([C][C]([C][C]C23[C])[O])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[C]5[C][C]6[C]([C][C]([O])O6)C15[C];551.3439:[C]1[C][C]2[C]([C][C]C([C])(C2([C])[C])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O])[C]4[C][C]5[C]([C]([C])C6([C][C][C]([C])[C]O6)O5)C14[C] 594.376783308 CNP0337921 C33H54O9 89.0602:[C4H6O2+2H]+H+;98.0341:[C5H7O2-H]+;111.0421:[C6H8O2-H]+;112.0499:[C6H8O2]+;113.0572:[C6H10O2-H]+;125.0582:[C7H11O2-2H]+;126.0649:[C7H11O2-H]+;140.0783:[C8H13O2-H]+;199.0939:[C10H16O4-H]+;200.1019:[C10H16O4]+;230.1122:[C11H18O5]+;259.1138:[C12H19O6]+;271.1525:[C14H22O5]+H+;272.1524:[C14H22O5+H]+H+;287.1501:[C14H22O6]+H+;303.14:[C14H24O7-H]+;315.1745:[C16H24O6+2H]+H+;331.1732:[C16H25O7+H]+H+;507.3128:[C28H44O8-H]+;509.2714:[C27H41O9]+;510.2753:[C27H41O9]+H+;511.2768:[C27H41O9+H]+H+;551.3439:[C31H50O8]+H+ UHFFFAOYSA RFWDLANNVUEQEL 372.682580425018 89.0602_46.3;98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;140.0783_111.5;199.0939_362.0;200.1019_390.9;230.1122_333.0;259.1138_289.6;271.1525_97.0;272.1524_68.0;287.1501_97.0;303.14_52.1;315.1745_46.3;331.1732_376.4;507.3128_52.1;509.2714_999.0;510.2753_188.2;511.2768_101.3;551.3439_53.6 23 49 115 115_CNP0337921 0.6922760199279828
0.541501903510055 InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-24(42-33)12-21-19-6-5-18-11-23(40-30-29(38)28(37)27(36)25(14-34)41-30)22(35)13-32(18,4)20(19)8-9-31(21,26)3/h16-30,34-38H,5-15H2,1-4H3 1156.0;1156.0;1404.0;1504.0;1504.0;1044.0;1404.0;796.0;808.0;1256.0;1244.0;1156.0;1044.0;1156.0;808.0;1056.0;1056.0;1156.0;696.0;1044.0 2 89.0602:[C]([C])([C]([C])[O])[O];98.0341:[C]1[C][C][C]O[C]1[O];111.0421:[C]1([C])[C][C]([C])O[C]1[O];112.0499:[C]1([C])[C][C]([C])O[C]1[O];113.0572:[C]1[C][C]([C])[C]O[C]1[O];125.0582:[C]1[C][C][C]OC1([C][C])[O];126.0649:[C]1[C][C][C]OC1([C][C])[O];140.0783:[C]1([C])[C][C]([C]([C][C]1[C])[O])[O];259.1138:[C]1[C][C]([C]([C][C]1[C])[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];271.1525:[C]1[C][C]2[C][C]([C]([C]C2([C])[C][C]1)[O])O[C]([C]([C][O])[O])[O];272.1524:[C]1[C][C]2[C][C]([C]([C]C2([C])[C][C]1)[O])O[C]([C]([C][O])[O])[O];287.1501:[C][C][C]1[C][C]([C]([C][C]1[C])[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];303.14:[C]1([C])[C][C]([C]([C][C]1[C])[O])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];315.1745:[C]1[C][C]2[C][C]([C]([C]C2([C])[C][C]1)[O])O[C]3[C]([C]([C]([C]O3)[O])[O])[O];331.1732:[C]1([C])[C][C]([C]([C]C1([C])[C][C])[O])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];507.3128:[C]1[C][C]2[C][C]([C]([C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])[C]O5)[C]13)[O])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O];509.2714:[C]1[C][C]2[C][C]([C]([C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)[O])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O];510.2753:[C]1[C][C]2[C][C]([C]([C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)[O])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O];511.2768:[C]1[C][C]2[C][C]([C]([C]C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)[O])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O];551.3439:[C]1[C][C]([C][C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[C]([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])C6([C][C][C]([C])[C]O6)O5)[C]13 594.376783308 CNP0256280 C33H54O9 89.0602:[C4H7O2+H]+H+;98.0341:[C5H7O2-H]+;111.0421:[C6H8O2-H]+;112.0499:[C6H8O2]+;113.0572:[C6H10O2-H]+;125.0582:[C7H11O2-2H]+;126.0649:[C7H11O2-H]+;140.0783:[C8H13O2-H]+;259.1138:[C12H18O6]+H+;271.1525:[C14H22O5]+H+;272.1524:[C14H22O5+H]+H+;287.1501:[C14H22O6]+H+;303.14:[C14H24O7-H]+;315.1745:[C16H24O6+2H]+H+;331.1732:[C16H27O7]+;507.3128:[C28H44O8-H]+;509.2714:[C27H41O9]+;510.2753:[C27H41O9]+H+;511.2768:[C27H41O9+H]+H+;551.3439:[C31H50O8]+H+ UHFFFAOYSA YTZASGUOZDZYSL 341.5143872664843 89.0602_46.3;98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;140.0783_111.5;259.1138_289.6;271.1525_97.0;272.1524_68.0;287.1501_97.0;303.14_52.1;315.1745_46.3;331.1732_376.4;507.3128_52.1;509.2714_999.0;510.2753_188.2;511.2768_101.3;551.3439_53.6 20 49 115 115_CNP0256280 0.6691991258009035
0.541501903510055 InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)13-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)12-25(35)32(18,4)21(20)8-9-31(22,26)3/h16-30,34-38H,5-15H2,1-4H3 1156.0;1156.0;1404.0;1504.0;1504.0;1044.0;1404.0;796.0;808.0;1256.0;1244.0;1156.0;1044.0;1156.0;808.0;1056.0;1056.0;1156.0;696.0;1044.0 2 89.0602:[C]([C])([C][C][O])[O];98.0341:[C]1[C][C][C]O[C]1[O];111.0421:[C]1([C])[C][C]([C])O[C]1[O];112.0499:[C]1([C])[C][C]([C])O[C]1[O];113.0572:[C]1[C][C]([C])[C]O[C]1[O];125.0582:[C]1[C][C][C]OC1([C][C])[O];126.0649:[C]1[C][C][C]OC1([C][C])[O];140.0783:[C]1([C])[C][C]([C][C]([C]1[C])[O])[O];259.1138:[C]1[C][C]([C][C]([C]1[C])[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];271.1525:[C]1[C][C]2[C][C]([C][C](C2([C])[C][C]1)[O])O[C]([C]([C][O])[O])[O];272.1524:[C]1[C][C]2[C][C]([C][C](C2([C])[C][C]1)[O])O[C]([C]([C][O])[O])[O];287.1501:[C][C][C]1[C][C]([C][C]([C]1[C])[O])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];303.14:[C]1([C])[C][C]([C][C]([C]1[C])[O])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];315.1745:[C]1[C][C]2[C][C]([C][C](C2([C])[C][C]1)[O])O[C]3[C]([C]([C]([C]O3)[O])[O])[O];331.1732:[C]1([C])[C][C]([C][C](C1([C])[C][C])[O])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];507.3128:[C]1[C][C]2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])[C]O5)[C]13)[O])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O];509.2714:[C]1[C][C]2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)[O])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O];510.2753:[C]1[C][C]2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)[O])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O];511.2768:[C]1[C][C]2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)[O])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O];551.3439:[C]1[C][C]([C][C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[C]([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])C6([C][C][C]([C])[C]O6)O5)[C]13 594.376783308 CNP0260799 C33H54O9 89.0602:[C4H7O2+H]+H+;98.0341:[C5H7O2-H]+;111.0421:[C6H8O2-H]+;112.0499:[C6H8O2]+;113.0572:[C6H10O2-H]+;125.0582:[C7H11O2-2H]+;126.0649:[C7H11O2-H]+;140.0783:[C8H13O2-H]+;259.1138:[C12H18O6]+H+;271.1525:[C14H22O5]+H+;272.1524:[C14H22O5+H]+H+;287.1501:[C14H22O6]+H+;303.14:[C14H24O7-H]+;315.1745:[C16H24O6+2H]+H+;331.1732:[C16H27O7]+;507.3128:[C28H44O8-H]+;509.2714:[C27H41O9]+;510.2753:[C27H41O9]+H+;511.2768:[C27H41O9+H]+H+;551.3439:[C31H50O8]+H+ UHFFFAOYSA FAQQQQPJMKUJRW 341.5143872664843 89.0602_46.3;98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;140.0783_111.5;259.1138_289.6;271.1525_97.0;272.1524_68.0;287.1501_97.0;303.14_52.1;315.1745_46.3;331.1732_376.4;507.3128_52.1;509.2714_999.0;510.2753_188.2;511.2768_101.3;551.3439_53.6 20 49 115 115_CNP0260799 0.6691991258009035
0.541501903510055 InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)13-22-20-6-5-18-11-19(35)12-25(32(18,4)21(20)8-9-31(22,26)3)41-30-29(38)28(37)27(36)24(14-34)40-30/h16-30,34-38H,5-15H2,1-4H3 1156.0;1156.0;1404.0;1504.0;1504.0;1044.0;1404.0;796.0;808.0;1256.0;1244.0;1156.0;1044.0;1156.0;808.0;1056.0;1056.0;1156.0;696.0;1044.0 2 89.0602:[C]([C])([C][C][O])[O];98.0341:[C]1[C][C][C]O[C]1[O];111.0421:[C]1([C])[C][C]([C])O[C]1[O];112.0499:[C]1([C])[C][C]([C])O[C]1[O];113.0572:[C]1[C][C]([C])[C]O[C]1[O];125.0582:[C]1[C][C][C]OC1([C][C])[O];126.0649:[C]1[C][C][C]OC1([C][C])[O];140.0783:[C]1([C])[C][C]([C][C]([C]1[C])[O])[O];259.1138:[C]1[C][C]([C][C]([C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];271.1525:[C]1[C][C]2[C][C]([C][C](C2([C])[C][C]1)O[C]([C]([C][O])[O])[O])[O];272.1524:[C]1[C][C]2[C][C]([C][C](C2([C])[C][C]1)O[C]([C]([C][O])[O])[O])[O];287.1501:[C][C][C]1[C][C]([C][C]([C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[O];303.14:[C]1([C])[C][C]([C][C]([C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O];315.1745:[C]1[C][C]2[C][C]([C][C](C2([C])[C][C]1)O[C]3[C]([C]([C]([C]O3)[O])[O])[O])[O];331.1732:[C]1([C])[C][C]([C][C](C1([C])[C][C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[O];507.3128:[C]1[C][C]2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C]([C])[C]O5)[C]13)O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])[O];509.2714:[C]1[C][C]2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])[O];510.2753:[C]1[C][C]2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])[O];511.2768:[C]1[C][C]2[C][C]([C][C](C2([C])[C]3[C][C]C4([C])[C]([C][C]5[C]4[C][C]([O])O5)[C]13)O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])[O];551.3439:[C]1[C][C]C([C])([C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])C5([C][C][C]([C])[C]O5)O4)[C]12)[C]([C])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O] 594.376783308 CNP0333413 C33H54O9 89.0602:[C4H7O2+H]+H+;98.0341:[C5H7O2-H]+;111.0421:[C6H8O2-H]+;112.0499:[C6H8O2]+;113.0572:[C6H10O2-H]+;125.0582:[C7H11O2-2H]+;126.0649:[C7H11O2-H]+;140.0783:[C8H13O2-H]+;259.1138:[C12H18O6]+H+;271.1525:[C14H22O5]+H+;272.1524:[C14H22O5+H]+H+;287.1501:[C14H22O6]+H+;303.14:[C14H24O7-H]+;315.1745:[C16H24O6+2H]+H+;331.1732:[C16H27O7]+;507.3128:[C28H44O8-H]+;509.2714:[C27H41O9]+;510.2753:[C27H41O9]+H+;511.2768:[C27H41O9+H]+H+;551.3439:[C31H50O8]+H+ UHFFFAOYSA NGIWZTHACNOTTF 341.5143872664843 89.0602_46.3;98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;140.0783_111.5;259.1138_289.6;271.1525_97.0;272.1524_68.0;287.1501_97.0;303.14_52.1;315.1745_46.3;331.1732_376.4;507.3128_52.1;509.2714_999.0;510.2753_188.2;511.2768_101.3;551.3439_53.6 20 49 115 115_CNP0333413 0.6691991258009035
0.5399013164158769 InChI=1S/C40H50O4/c41-34-22-18-31(19-23-34)36-25-29-15-16-32-17-20-33-21-24-35(42)27-40(33,38(32)26-29)37(39(43)44)14-8-7-13-30(36)12-4-2-1-3-9-28-10-5-6-11-28/h5,7-8,10,15-20,22-23,26,28,30,33,35-37,41-42H,1-4,6,9,11-14,21,24-25,27H2,(H,43,44) 696.0;796.0;696.0;696.0;1044.0;1044.0;1492.0;1044.0;1492.0;1392.0;1392.0;1392.0;1392.0;1392.0;1392.0;1492.0;1492.0;796.0;1044.0;1492.0;1044.0;1392.0;1256.0;1244.0;448.0;1144.0;1592.0;1244.0;696.0 2 98.0341:[C](=[C])[C][C]C(=O)[O];111.0421:[C](=[C][C])[C][C]C(=O)[O];112.0499:[C](=[C][C])[C][C]C(=O)[O];113.0572:[C](=[C][C])[C][C]C(=O)[O];125.0582:[C](=[C][C][C])[C][C]C(=O)[O];126.0649:[C](=[C][C][C])[C][C]C(=O)[O];127.0363:[C]([C][C][C]([C])C(=O)[O])[O];140.0783:[C](=[C][C][C][C])[C][C]C(=O)[O];141.0523:[C]([C])([C][C][C]([C])C(=O)[O])[O];142.0597:[C]([C])([C][C][C]([C])C(=O)[O])[O];155.0675:[C]1[C][C][C]([C][C]1[O])[C]C(=O)[O];156.0759:[C]1[C][C][C]([C][C]1[O])[C]C(=O)[O];169.0802:[C]1[C][C][C]([C][C]1[O])[C]([C])C(=O)[O];170.0907:[C]1[C][C][C]([C][C]1[O])[C]([C])C(=O)[O];183.101:[C](=[C])[C][C](C(=O)[O])[C][C][C]([C][C])[O];184.1075:[C](=[C])[C][C](C(=O)[O])[C][C][C]([C][C])[O];259.1138:[c]1[c]c([C][C]c2[c][c]c([c][c]2)[O])[c]c3c1[C]=[C][C][C]3[C];272.1524:[c]1[c][c][c]c2c1[C]=[C][C]3[C][C][C]([C]C32[C]([C])C(=O)[O])[O];287.1501:[C]([C])[C][C]([C][C]=[C][C][C]C(=O)[O])[C]([C])c1[c][c]c([c][c]1)[O];303.14:[c]1[c]c([C][C]c2[c][c]c([c][c]2)[O])[c]c3c1[C]=[C][C][C]3[C][C]([C])[O];331.1732:[c]1[c]c([C][C]([C])c2[c][c]c([c][c]2)[O])[c]c3c1[C]=[C][C]4[C][C][C]([C][C]43)[O];347.1664:[c]1[c]c([C][C]c2[c][c]c([c][c]2)[O])[c]c3c1[C]=[C][C]([C][C])C3([C])[C]C(=O)[O];375.1991:[c]1[c]c([C][C]c2[c][c][c][c][c]2)[c]c3c1[C]=[C][C]4[C][C][C]([C]C43[C]([C])C(=O)[O])[O];469.2421:[C]([C])[C][C][C]([C]c1[c][c]c2[C]=[C][C]3[C][C][C]([C]C3([C]([C][C]=[C])C(=O)[O])c2[c]1)[O])c4[c][c]c([c][c]4)[O];470.2428:[C]1=[C][C][C]([C][C])[C]([C]c2[c][c]c3[C]=[C][C]4[C][C][C]([C]C4([C]([C]1)C(=O)[O])c3[c]2)[O])c5[c][c]c([c][c]5)[O];507.3128:[C]([C][C][C][C][C])[C][C][C]1[C][C]=[C][C][C]C23[C][C]([C][C][C]3[C]=[C]c4[c][c]c([C][C]1c5[c][c]c([c][c]5)[O])[c]c42)[O];510.2753:[C]([C][C][C][C][C]=[C])[C][C][C][C]([C]c1[c][c]c2[C]=[C][C]3[C][C][C]([C]C3([C]C(=O)[O])c2[c]1)[O])c4[c][c]c([c][c]4)[O];511.2768:[C]([C][C][C])[C][C][C]([C][C]=[C][C][C](C(=O)[O])C12[C][C]([C][C][C]2[C]=[C]c3[c][c][c][c]c31)[O])[C]c4[c][c]c([c][c]4)[O];551.3439:[C]([C][C][C][C]1[C]=[C][C][C]1)[C][C][C]2[C][C]=[C][C][C](C(=O)[O])C3([C])[C]([C]=[C]c4[c][c]c([C][C]2c5[c][c]c([c][c]5)[O])[c]c43)[C] 594.3709100799999 CNP0412267 C40H50O4 98.0341:[C5H6O2]+;111.0421:[C6H8O2-H]+;112.0499:[C6H8O2]+;113.0572:[C6H8O2]+H+;125.0582:[C7H9O2]+;126.0649:[C7H9O2]+H+;127.0363:[C6H8O3-H]+;140.0783:[C8H11O2]+H+;141.0523:[C7H10O3-H]+;142.0597:[C7H10O3]+;155.0675:[C8H11O3]+;156.0759:[C8H11O3]+H+;169.0802:[C9H13O3]+;170.0907:[C9H13O3]+H+;183.101:[C10H14O3]+H+;184.1075:[C10H14O3+H]+H+;259.1138:[C19H16O-H]+;272.1524:[C17H18O3+H]+H+;287.1501:[C18H23O3]+;303.14:[C21H20O2-H]+;331.1732:[C23H23O2]+;347.1664:[C23H22O3]+H+;375.1991:[C25H24O3+2H]+H+;469.2421:[C31H35O4-2H]+;470.2428:[C31H35O4-H]+;507.3128:[C36H44O2-H]+;510.2753:[C34H40O4-2H]+;511.2768:[C34H41O4-2H]+;551.3439:[C38H46O3]+H+ UHFFFAOYSA NSXGVHKTFSXWKX 340.50492909617753 98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;127.0363_126.0;140.0783_111.5;141.0523_84.0;142.0597_390.9;155.0675_260.6;156.0759_275.1;169.0802_65.2;170.0907_202.7;183.101_86.9;184.1075_188.2;259.1138_289.6;272.1524_68.0;287.1501_97.0;303.14_52.1;331.1732_376.4;347.1664_231.7;375.1991_105.7;469.2421_202.7;470.2428_72.4;507.3128_52.1;510.2753_188.2;511.2768_101.3;551.3439_53.6 29 49 115 115_CNP0412267 0.6477298399520073
0.5353758602361113 InChI=1S/C33H54O9/c1-16-5-10-33(39-15-16)17(2)26-24(42-33)13-21-19-12-23(40-30-29(38)28(37)27(36)25(14-34)41-30)22-11-18(35)6-8-31(22,3)20(19)7-9-32(21,26)4/h16-30,34-38H,5-15H2,1-4H3 1604.0;1156.0;1404.0;1504.0;1504.0;1044.0;1404.0;796.0;808.0;1256.0;1244.0;1156.0;1144.0;1156.0;808.0;1056.0;1056.0;1156.0;696.0;1492.0 2 89.0602:[C]([C])[C](O[C])[O];98.0341:[C]1[C][C][C]O[C]1[O];111.0421:[C]1([C])[C][C]([C])O[C]1[O];112.0499:[C]1([C])[C][C]([C])O[C]1[O];113.0572:[C]1[C][C]([C])[C]O[C]1[O];125.0582:[C]1[C][C][C]OC1([C][C])[O];126.0649:[C]1[C][C][C]OC1([C][C])[O];140.0783:[C]1[C][C]([C][C]([C][O])[C]1[C])[O];259.1138:[C]([C])([C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[C]([C])[C];271.1525:[C]1[C][C]([C][C]2[C]([C][C][C]C12[C])O[C]([C]([C][O])[O])[O])[O];272.1524:[C]1[C][C]([C][C]2[C]([C][C][C]C12[C])O[C]([C]([C][O])[O])[O])[O];287.1501:[C]1[C][C]([C][C]([C]([C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O])[C]1[C])[O];303.14:[C]1[C][C]([C][C]([C]O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[C]1[C])[O];315.1745:[C]1[C][C]([C][C]2[C]([C][C][C]C12[C])O[C]3[C]([C]([C]([C]O3)[O])[O])[O])[O];331.1732:[C]1[C][C]([C][C]2[C]([C][C][C][C]12)O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O])[O];507.3128:[C]1[C][C]([C][C]2[C]([C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C]([C])[C]O5)C12[C])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])[O];509.2714:[C]1[C][C]([C][C]2[C]([C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C][C]([O])O5)C12[C])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])[O];510.2753:[C]1[C][C]([C][C]2[C]([C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C][C]([O])O5)C12[C])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])[O];511.2768:[C]1[C][C]([C][C]2[C]([C][C]3[C]([C][C]C4([C])[C]3[C][C]5[C]4[C][C]([O])O5)C12[C])O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])[O];551.3439:[C]1[C][C]2[C]([C][C]([C]([C])C2([C])[C])O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O])[C]4[C][C]5[C]([C]([C])C6([C][C][C]([C])[C]O6)O5)C14[C] 594.376783308 CNP0258114 C33H54O9 89.0602:[C4H6O2+2H]+H+;98.0341:[C5H7O2-H]+;111.0421:[C6H8O2-H]+;112.0499:[C6H8O2]+;113.0572:[C6H10O2-H]+;125.0582:[C7H11O2-2H]+;126.0649:[C7H11O2-H]+;140.0783:[C8H13O2-H]+;259.1138:[C12H20O6-H]+;271.1525:[C14H22O5]+H+;272.1524:[C14H22O5+H]+H+;287.1501:[C14H22O6]+H+;303.14:[C14H24O7-H]+;315.1745:[C16H24O6+2H]+H+;331.1732:[C16H25O7+H]+H+;507.3128:[C28H44O8-H]+;509.2714:[C27H41O9]+;510.2753:[C27H41O9]+H+;511.2768:[C27H41O9+H]+H+;551.3439:[C31H50O8]+H+ UHFFFAOYSA DQGDIBFTBNPWKO 337.6508146705109 89.0602_46.3;98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;140.0783_111.5;259.1138_289.6;271.1525_97.0;272.1524_68.0;287.1501_97.0;303.14_52.1;315.1745_46.3;331.1732_376.4;507.3128_52.1;509.2714_999.0;510.2753_188.2;511.2768_101.3;551.3439_53.6 20 49 115 115_CNP0258114 0.6663385411242082
0.5251575341849409 InChI=1S/C33H54O9/c1-16(2)10-20(36)11-17(3)27-24(41-31-30(40)29(39)28(38)25(15-34)42-31)14-22-26-21(7-9-33(22,27)5)32(4)8-6-19(35)12-18(32)13-23(26)37/h13,16-17,19,21-31,34-35,37-40H,6-12,14-15H2,1-5H3 1604.0;1492.0;1492.0;1044.0;1392.0;1044.0;1392.0;1044.0;1492.0;796.0;1392.0;1044.0;796.0;1044.0;1044.0;1144.0;696.0;1044.0 2 89.0602:[C]([C])O[C][C][O];98.0341:[C]([C][C][O])=[C][C][O];111.0421:[C]([C][C][O])=[C][C]([C])[O];112.0499:[C]([C][C][O])=[C][C]([C])[O];113.0572:[C]([C][C]([C])[O])=[C][C][O];125.0582:[C]([C][C]([C])[O])=[C][C]([C])[O];126.0649:[C]([C][C]([C])[O])=[C][C]([C])[O];140.0783:[C]1[C][C]([C]C(=[C][C][O])[C]1)[O];259.1138:[C]1[C][C]([C][C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];287.1501:[C]([C])[C]1[C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];303.14:[C]([C])([C]C([C])=O)[C][C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];315.1745:[C]([C])C1([C])[C][C][C]([C]1[C][C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];331.1732:[C]([C])([C])[C]C([C][C]([C])[C][C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])=O;507.3128:[C]1[C][C]([C]C2=[C][C]([C]3[C]([C][C]C4([C])[C]3[C][C]([C]4[C]([C])[C][C]=O)O[C]5[C]([C]([C]([C]O5)[O])[O])[O])C12[C])[O])[O];509.2714:[C]1[C][C]([C]C2=[C][C]([C]([C]C12[C])[C]3[C][C]([C]([C]([C])[C][C]=O)[C]3[C])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[O])[O];510.2753:[C]1[C][C]([C]C2=[C][C]([C]([C]C12[C])[C]3[C][C]([C]([C]([C])[C][C]=O)[C]3[C])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[O])[O];511.2768:[C]1[C][C]([C]C2=[C][C]([C]([C]C12[C])[C]3[C][C]([C]([C]([C])[C][C]=O)[C]3[C])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[O])[O];551.3439:[C]1[C][C]2[C]([C]3[C][C]([C]([C]([C])[C]C([C][C]([C])[C])=O)C13[C])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[C]([C]=C([C])C2([C])[C])[O] 594.376783308 CNP0191593 C33H54O9 89.0602:[C4H6O2+2H]+H+;98.0341:[C5H7O2-H]+;111.0421:[C6H8O2-H]+;112.0499:[C6H8O2]+;113.0572:[C6H9O2]+;125.0582:[C7H10O2-H]+;126.0649:[C7H10O2]+;140.0783:[C8H11O2]+H+;259.1138:[C12H19O6]+;287.1501:[C14H23O6]+;303.14:[C14H23O7]+;315.1745:[C16H27O6]+;331.1732:[C16H28O7-H]+;507.3128:[C28H41O8+H]+H+;509.2714:[C27H41O9]+;510.2753:[C27H41O9]+H+;511.2768:[C27H41O9+H]+H+;551.3439:[C31H50O8]+H+ UHFFFAOYSA KBHHWUOOIHVWAV 331.2063214237946 89.0602_46.3;98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;140.0783_111.5;259.1138_289.6;287.1501_97.0;303.14_52.1;315.1745_46.3;331.1732_376.4;507.3128_52.1;509.2714_999.0;510.2753_188.2;511.2768_101.3;551.3439_53.6 18 49 115 115_CNP0191593 0.7118435544249085
0.4879355533921414 InChI=1S/C33H54O9/c1-19(28(41-21(3)36)12-13-30(5,6)38)25-8-9-26-24-16-29(42-22(4)37)33(39)17-23(40-20(2)35)10-15-32(33,18-34)27(24)11-14-31(25,26)7/h19,23-29,34,38-39H,8-18H2,1-7H3 896.0;896.0;1244.0;896.0;796.0;1244.0;896.0;1492.0;808.0;1256.0;896.0;1044.0;1044.0;1056.0;896.0;1044.0;1244.0;1144.0;796.0;696.0;1056.0;1056.0;1056.0;1056.0;1056.0;1392.0;1156.0;1056.0;1244.0;1492.0;1156.0;696.0;1156.0;1256.0;1492.0;1492.0;348.0;360.0 2 89.0602:C([C])(=O)O[C][C];98.0341:[C]([C])[C]OC([C])=O;111.0421:[C]([C])([C])[C]OC([C])=O;112.0499:[C]([C])[C]([C])OC([C])=O;113.0572:[C][C][C]([C])OC([C])=O;125.0582:[C]([C])([C])[C]([C])OC([C])=O;126.0649:[C][C][C]([C][C])OC([C])=O;127.0363:C([C])(=O)O[C]([C][C])[C][O];140.0783:[C]([C][C]OC([C])=O)[C]([C])[C];141.0523:[C]1[C][C]([C][C]([C]1[C][O])[O])[O];142.0597:[C]([C][C]O[C]=O)C([C])([C])[O];155.0675:[C]1[C][C]([C][C]([C]1)[O])OC([C])=O;156.0759:[C]1[C][C]([C][C]([C]1)[O])OC([C])=O;169.0802:[C]1[C][C]([C][C]([C]1[C])[O])OC([C])=O;170.0907:[C]([C][C]([C])OC([C])=O)C([C])([C])[O];171.0628:[C]1[C][C]([C][C]([C]1[C][O])[O])O[C]=O;183.101:[C]([C][C]([C][C])OC([C])=O)C([C])([C])[O];184.1075:[C]([C][C]([C][C])OC([C])=O)C([C])([C])[O];185.0791:[C]1[C][C]([C][C]([C]1[C][O])[O])OC([C])=O;186.0859:[C]1[C][C]([C][C]([C]1[C][O])[O])OC([C])=O;199.0939:[C]1[C][C][C]C([C]OC([C])=O)([C]1[C][O])[O];200.1019:[C]1[C][C][C]C([C]OC([C])=O)([C]1[C][O])[O];214.1188:[C]1[C][C][C]C([C]([C])OC([C])=O)([C]1[C][O])[O];215.0901:[C]1[C][C]([C]C([C]OC([C])=O)([C]1[C][O])[O])[O];216.087:[C]1[C][C]([C]C([C]OC([C])=O)([C]1[C][O])[O])[O];227.1288:[C][C][C]C1([C][C][C]([C][C]1[O])OC([C])=O)[C][O];227.1989:[C]1[C][C]([C]([C])[C]([C][C]C([C])([C])[O])[O])[C]([C])[C]1;230.1122:[C]1[C][C]([C]C([C]([C])OC([C])=O)([C]1[C][O])[O])[O];243.1209:[C]1[C][C]([C]C([C]([C])OC([C])=O)([C]1)[O])OC([C])=O;244.1245:[C][C][C]([C][C]([C]([C][C])OC([C])=O)[O])OC([C])=O;257.1341:[C]1[C][C]([C]C2([C]([C][C][C]C12[C][O])OC([C])=O)[O])[O];259.1138:[C]1[C][C]([C]C([C]OC([C])=O)([C]1[C][O])[O])OC([C])=O;271.1525:[C]1[C][C]([C]C2([C]([C][C][C]([C])C12[C][O])OC([C])=O)[O])[O];272.1524:[C]1[C][C]([C]C2([C]([C][C][C]([C])C12[C][O])OC([C])=O)[O])[O];287.1501:[C]1[C][C]([C]C([C]OC([C])=O)(C1([C][O])[C][C])[O])OC([C])=O;315.1745:[C][C][C]C1([C][C][C]([C]C1([C]([C])OC([C])=O)[O])OC([C])=O)[C][O];507.3128:[C]1[C][C]([C]([C])[C]OC([C])=O)C2([C])[C][C][C]3[C]([C][C](C4([C][C]([C][C]C34[C][O])OC([C])=O)[O])OC([C])=O)[C]12;551.3439:[C]1[C][C]([C]([C])[C]([C][C]C([C])([C])[O])OC([C])=O)C2([C])[C][C][C]3[C]([C][C](C4([C][C]([C][C]C34[C][O])[O])[O])OC([C])=O)[C]12 594.3767833079999 CNP0431541 C33H54O9 89.0602:[C4H6O2+2H]+H+;98.0341:[C5H8O2-2H]+;111.0421:[C6H9O2-2H]+;112.0499:[C6H10O2-2H]+;113.0572:[C6H10O2-H]+;125.0582:[C7H11O2-2H]+;126.0649:[C7H12O2-2H]+;127.0363:[C6H8O3-H]+;140.0783:[C8H13O2-H]+;141.0523:[C7H11O3-2H]+;142.0597:[C7H12O3-2H]+;155.0675:[C8H11O3]+;156.0759:[C8H11O3]+H+;169.0802:[C9H12O3]+H+;170.0907:[C9H16O3-2H]+;171.0628:[C8H11O4]+;183.101:[C10H17O3-2H]+;184.1075:[C10H17O3-H]+;185.0791:[C9H14O4-H]+;186.0859:[C9H14O4]+;199.0939:[C10H15O4]+;200.1019:[C10H15O4]+H+;214.1188:[C11H17O4]+H+;215.0901:[C10H15O5]+;216.087:[C10H15O5]+H+;227.1288:[C12H19O4]+;227.1989:[C14H25O2+H]+H+;230.1122:[C11H17O5]+H+;243.1209:[C12H16O5+2H]+H+;244.1245:[C12H18O5+H]+H+;257.1341:[C13H19O5+H]+H+;259.1138:[C12H18O6]+H+;271.1525:[C14H21O5+H]+H+;272.1524:[C14H21O5+2H]+H+;287.1501:[C14H21O6+H]+H+;315.1745:[C16H25O6+H]+H+;507.3128:[C28H43O8]+;551.3439:[C31H51O8]+ UHFFFAOYSA MLEGAFNGVKPOIJ 307.73116486220414 89.0602_46.3;98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;127.0363_126.0;140.0783_111.5;141.0523_84.0;142.0597_390.9;155.0675_260.6;156.0759_275.1;169.0802_65.2;170.0907_202.7;171.0628_362.0;183.101_86.9;184.1075_188.2;185.0791_69.5;186.0859_390.9;199.0939_362.0;200.1019_390.9;214.1188_115.8;215.0901_202.7;216.087_49.2;227.1288_140.4;227.1989_72.4;230.1122_333.0;243.1209_390.9;244.1245_97.0;257.1341_65.2;259.1138_289.6;271.1525_97.0;272.1524_68.0;287.1501_97.0;315.1745_46.3;507.3128_52.1;551.3439_53.6 38 49 115 115_CNP0431541 0.6604616662613122
0.4876460462759024 InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)25-22(42-33)12-21-20-6-5-18-11-19(35)8-9-31(18,3)26(20)23(13-32(21,25)4)40-30-29(38)28(37)27(36)24(14-34)41-30/h16-30,34-38H,5-15H2,1-4H3 1604.0;1156.0;1504.0;1404.0;808.0;1492.0;1256.0;1392.0;1156.0;1392.0;1392.0;808.0;1056.0;1056.0;1156.0;696.0;1492.0 2 89.0602:[C]([C])[C](O[C])[O];98.0341:[C]1[C][C][C]O[C]1[O];111.0421:[C]1([C])[C][C]([C])O[C]1[O];112.0499:[C]1([C])[C][C]([C])O[C]1[O];113.0572:[C]1[C][C]([C])[C]O[C]1[O];125.0582:[C]1[C][C][C]OC1([C][C])[O];126.0649:[C]1[C][C][C]OC1([C][C])[O];140.0783:[C]1([C])[C][C]([C])OC1([C])O[C];259.1138:[C]([C])([C][C]([C])[C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];303.14:[C]([C][C]([C])[O])[C]([C])[C][C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];315.1745:[C]1[C][C]C([C])([C])[C]([C]1)[C]([C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];331.1732:[C]([C])([C][C]([C])[O])C([C])([C])[C][C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];507.3128:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C]1[C]4[C][C]5[C]([C]([C])[C]O5)C4([C])[C][C]3O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])[O];509.2714:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C]1[C]4[C][C]5[C]([C][C]([O])O5)C4([C])[C][C]3O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])[O];510.2753:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C]1[C]4[C][C]5[C]([C][C]([O])O5)C4([C])[C][C]3O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])[O];511.2768:[C]1[C][C]2[C][C]([C][C]C2([C])[C]3[C]1[C]4[C][C]5[C]([C][C]([O])O5)C4([C])[C][C]3O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O])[O];551.3439:[C]1[C][C]([C])C([C])([C])[C]2[C]1[C]3[C][C]4[C]([C]([C])C5([C][C][C]([C])[C]O5)O4)C3([C])[C][C]2O[C]6[C]([C]([C]([C]([C][O])O6)[O])[O])[O] 594.3767833080001 CNP0337602 C33H54O9 89.0602:[C4H6O2+2H]+H+;98.0341:[C5H7O2-H]+;111.0421:[C6H8O2-H]+;112.0499:[C6H8O2]+;113.0572:[C6H10O2-H]+;125.0582:[C7H11O2-2H]+;126.0649:[C7H11O2-H]+;140.0783:[C8H12O2]+;259.1138:[C12H20O6-H]+;303.14:[C14H24O7-H]+;315.1745:[C16H26O6]+H+;331.1732:[C16H27O7]+;507.3128:[C28H44O8-H]+;509.2714:[C27H41O9]+;510.2753:[C27H41O9]+H+;511.2768:[C27H41O9+H]+H+;551.3439:[C31H50O8]+H+ UHFFFAOYSA UNWJYPLUPZOPMO 307.54857853190543 89.0602_46.3;98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;140.0783_111.5;259.1138_289.6;303.14_52.1;315.1745_46.3;331.1732_376.4;507.3128_52.1;509.2714_999.0;510.2753_188.2;511.2768_101.3;551.3439_53.6 17 49 115 115_CNP0337602 0.644050880340486
0.4854403383337127 InChI=1S/C33H54O9/c1-19(28(42-22(4)36)12-13-30(5,6)38)25-8-9-26-24-16-29(37)33(39)17-23(41-21(3)35)10-15-32(33,18-40-20(2)34)27(24)11-14-31(25,26)7/h19,23-29,37-39H,8-18H2,1-7H3 896.0;896.0;1244.0;896.0;796.0;1244.0;896.0;1492.0;808.0;1492.0;896.0;1044.0;1044.0;1056.0;896.0;1492.0;1244.0;1144.0;1044.0;1044.0;1044.0;1044.0;1056.0;1056.0;1056.0;1144.0;1156.0;796.0;1256.0;1539.0;1156.0;696.0;1156.0;1256.0;1492.0;1492.0;348.0;360.0 2 89.0602:C([C])(=O)O[C][C];98.0341:[C]([C])[C]OC([C])=O;111.0421:[C]([C])([C])[C]OC([C])=O;112.0499:[C]([C])[C]([C])OC([C])=O;113.0572:[C][C][C]([C])OC([C])=O;125.0582:[C]([C])([C])[C]([C])OC([C])=O;126.0649:[C][C][C]([C][C])OC([C])=O;127.0363:C([C])(=O)O[C][C][C]([C])[O];140.0783:[C]([C][C]OC([C])=O)[C]([C])[C];141.0523:C([C])(=O)O[C][C]([C])[C]([C])[O];142.0597:[C]([C][C]O[C]=O)C([C])([C])[O];155.0675:[C]1[C][C]([C][C]([C]1)[O])OC([C])=O;156.0759:[C]1[C][C]([C][C]([C]1)[O])OC([C])=O;169.0802:[C]1[C][C]([C][C]([C]1[C])[O])OC([C])=O;170.0907:[C]([C][C]([C])OC([C])=O)C([C])([C])[O];171.0628:C([C])(=O)O[C][C]([C])C([C])([C][O])[O];183.101:[C]([C][C]([C][C])OC([C])=O)C([C])([C])[O];184.1075:[C]([C][C]([C][C])OC([C])=O)C([C])([C])[O];185.0791:[C]1[C][C]([C]C([C][O])([C]1)[O])OC([C])=O;186.0859:[C]1[C][C]([C]C([C][O])([C]1)[O])OC([C])=O;199.0939:[C]1[C][C]([C]C([C]([C])[O])([C]1)[O])OC([C])=O;200.1019:[C]1[C][C]([C]C([C]([C])[O])([C]1)[O])OC([C])=O;214.1188:[C]1[C][C]([C]C([C]([C])[O])([C]1[C])[O])OC([C])=O;215.0901:[C]1[C][C]([C]C([C][O])([C]1[C][O])[O])OC([C])=O;216.087:[C]1[C][C]([C]C([C][O])([C]1[C][O])[O])OC([C])=O;227.1288:[C]1[C][C]([C]C2([C]([C][C][C][C]12)[O])[O])OC([C])=O;227.1989:[C]1[C][C]([C]([C])[C]([C][C]C([C])([C])[O])[O])[C]([C])[C]1;230.1122:[C]1[C][C]([C][C]([C]1[C]OC([C])=O)[O])OC([C])=O;243.1209:[C]1[C][C]([C]C([C])([C]1[C]OC([C])=O)[O])OC([C])=O;244.1245:[C]1[C][C]([C]C([C][O])([C]1[C]O[C][C])[O])OC([C])=O;257.1341:[C]1[C][C]([C]C2([C]([C][C][C]C12[C][O])[O])[O])OC([C])=O;259.1138:[C]1[C][C]([C]C([C][O])([C]1[C]OC([C])=O)[O])OC([C])=O;271.1525:[C]1[C][C]([C]C2([C]([C][C][C]([C])C12[C][O])[O])[O])OC([C])=O;272.1524:[C]1[C][C]([C]C2([C]([C][C][C]([C])C12[C][O])[O])[O])OC([C])=O;287.1501:[C]1[C][C]([C]C([C][O])(C1([C]OC([C])=O)[C][C])[O])OC([C])=O;315.1745:[C][C][C]C1([C][C][C]([C]C1([C]([C])[O])[O])OC([C])=O)[C]OC([C])=O;507.3128:[C]1[C][C]([C]([C])[C]OC([C])=O)C2([C])[C][C][C]3[C]([C][C](C4([C][C]([C][C]C34[C]OC([C])=O)OC([C])=O)[O])[O])[C]12;551.3439:[C]1[C][C]([C]([C])[C]([C][C]C([C])([C])[O])OC([C])=O)C2([C])[C][C][C]3[C]([C][C](C4([C][C]([C][C]C34[C][O])OC([C])=O)[O])[O])[C]12 594.376783308 CNP0430355 C33H54O9 89.0602:[C4H6O2+2H]+H+;98.0341:[C5H8O2-2H]+;111.0421:[C6H9O2-2H]+;112.0499:[C6H10O2-2H]+;113.0572:[C6H10O2-H]+;125.0582:[C7H11O2-2H]+;126.0649:[C7H12O2-2H]+;127.0363:[C6H8O3-H]+;140.0783:[C8H13O2-H]+;141.0523:[C7H10O3-H]+;142.0597:[C7H12O3-2H]+;155.0675:[C8H11O3]+;156.0759:[C8H11O3]+H+;169.0802:[C9H13O3]+;170.0907:[C9H16O3-2H]+;171.0628:[C8H12O4-H]+;183.101:[C10H17O3-2H]+;184.1075:[C10H17O3-H]+;185.0791:[C9H13O4]+;186.0859:[C9H13O4]+H+;199.0939:[C10H15O4]+;200.1019:[C10H15O4]+H+;214.1188:[C11H17O4]+H+;215.0901:[C10H15O5]+;216.087:[C10H15O5]+H+;227.1288:[C12H17O4+H]+H+;227.1989:[C14H25O2+H]+H+;230.1122:[C11H16O5+H]+H+;243.1209:[C12H16O5+2H]+H+;244.1245:[C12H18O5+H]+H+;257.1341:[C13H19O5+H]+H+;259.1138:[C12H18O6]+H+;271.1525:[C14H21O5+H]+H+;272.1524:[C14H21O5+2H]+H+;287.1501:[C14H21O6+H]+H+;315.1745:[C16H25O6+H]+H+;507.3128:[C28H43O8]+;551.3439:[C31H51O8]+ UHFFFAOYSA JLFNMJLWGSCOBA 306.1574827823191 89.0602_46.3;98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;127.0363_126.0;140.0783_111.5;141.0523_84.0;142.0597_390.9;155.0675_260.6;156.0759_275.1;169.0802_65.2;170.0907_202.7;171.0628_362.0;183.101_86.9;184.1075_188.2;185.0791_69.5;186.0859_390.9;199.0939_362.0;200.1019_390.9;214.1188_115.8;215.0901_202.7;216.087_49.2;227.1288_140.4;227.1989_72.4;230.1122_333.0;243.1209_390.9;244.1245_97.0;257.1341_65.2;259.1138_289.6;271.1525_97.0;272.1524_68.0;287.1501_97.0;315.1745_46.3;507.3128_52.1;551.3439_53.6 38 49 115 115_CNP0430355 0.658301254275531
0.4437889626413654 InChI=1S/C33H54O9/c1-19-21(17-34)28(42-26(19)18-35)29(37)32(4,38)27-9-12-33(39)23-16-25(36)24-15-20(41-14-6-13-40-5)7-10-30(24,2)22(23)8-11-31(27,33)3/h16,19-22,24,26-29,34-35,37-39H,6-15,17-18H2,1-5H3 360.0;1492.0;1392.0;896.0;796.0;908.0;808.0;1056.0;896.0;808.0;708.0;1244.0;1144.0;1244.0;1144.0;896.0;908.0;808.0;1044.0;1244.0;1144.0;1156.0;1492.0;1144.0;1244.0;1144.0;1492.0;1392.0;1244.0;796.0;708.0;1492.0;448.0 2 89.0602:[C]([C][C][O])O[C];98.0341:[C](=[C][C]=O)[C]([C])[O];111.0421:[C]([C])[C]([C]=[C][C]=O)[O];112.0499:[C]1([C])[C][C]O[C]1[C][O];113.0572:[C]1([C])[C][C]O[C]1[C][O];125.0582:[C]1([C])[C]([C])[C]O[C]1[C][O];126.0649:[C]1([C])[C]([C])[C]O[C]1[C][O];140.0783:[C]1[C][C]([C][C]([C]=O)[C]1[C])[O];142.0597:[C]1([C])[C][C]([C][O])O[C]1[C][O];155.0675:[C]1([C])[C]([C])[C]([C][O])O[C]1[C][O];156.0759:[C]1([C])[C]([C])[C]([C][O])O[C]1[C][O];169.0802:[C]1[C][C]([C]([C])[C]1[O])C([C])([C][O])[O];170.0907:[C]1[C][C]([C]([C])[C]1[O])C([C])([C][O])[O];183.101:[C]1[C][C](C([C])([C])[C]1[O])C([C])([C][O])[O];184.1075:[C]1[C][C](C([C])([C])[C]1[O])C([C])([C][O])[O];186.0859:[C]1([C])[C][C]([C]([C]([C])[O])[O])O[C]1[C][O];199.0939:[C]1([C])[C]([C])[C]([C]([C]([C])[O])[O])O[C]1[C][O];200.1019:[C]1([C])[C]([C])[C]([C]([C]([C])[O])[O])O[C]1[C][O];214.1188:[C]1([C])[C][C]([C](C([C])([C][C])[O])[O])O[C]1[C][O];215.0901:[C]1([C][O])[C][C]([C][O])O[C]1[C](C([C])([C])[O])[O];216.087:[C]1([C][O])[C][C]([C][O])O[C]1[C](C([C])([C])[O])[O];227.1288:[C]1([C])[C]([C])[C]([C](C([C])([C][C])[O])[O])O[C]1[C][O];227.1989:[C][C][C]C([C])([C])[C][C][C]([C])O[C][C][C]O[C];230.1122:[C]1([C][O])[C][C]([C][O])O[C]1[C](C([C])([C][C])[O])[O];243.1209:[C][C][C]C([C])([C]([C]1[C]([C][O])[C][C]([C][O])O1)[O])[O];244.1245:[C][C][C]C([C])([C]([C]1[C]([C][O])[C][C]([C][O])O1)[O])[O];271.1525:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]([C]O[C]([C][O])[C][C])[O])[O];272.1524:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]([C]O[C]([C][O])[C][C])[O])[O];287.1501:[C]1[C][C]([C][C]2C([C]=C3[C]([C][C][C]([C])[C]3[O])C12[C])=O)O[C][C];315.1745:[C]1[C][C]([C]([C])[C]1[O])C([C])([C]([C]2[C]([C][O])[C]([C])[C]([C][O])O2)[O])[O];507.3128:[C]1[C][C]([C][C]2C([C]=C3[C]([C][C]C4([C])[C]([C][C]C34[O])C([C])([C]([C]5[C]([C][O])[C][C]([C][O])O5)[O])[O])C12[C])=O)[O];511.2768:[C]1[C][C]([C]([C])C1([C]=[C]C([C][C][C]([C])O[C][C][C]O[C])=O)[O])C([C])([C]([C]2[C]([C][O])[C]([C])[C]([C][O])O2)[O])[O];551.3439:[C]1[C][C]([C][C]2C([C]=C3[C]([C][C]C4([C])[C]([C][C]C34[O])C([C])([C]([C]5[C]([C][O])[C]([C])[C]([C][O])O5)[O])[O])C12[C])=O)O[C][C] 594.376783308 CNP0238366 C33H54O9 89.0602:[C4H9O2]+;98.0341:[C5H4O2+H]+H+;111.0421:[C6H6O2]+H+;112.0499:[C6H10O2-2H]+;113.0572:[C6H10O2-H]+;125.0582:[C7H11O2-2H]+;126.0649:[C7H11O2-H]+;140.0783:[C8H11O2]+H+;142.0597:[C7H12O3-2H]+;155.0675:[C8H12O3-H]+;156.0759:[C8H12O3]+;169.0802:[C9H15O3-2H]+;170.0907:[C9H15O3-H]+;183.101:[C10H17O3-2H]+;184.1075:[C10H17O3-H]+;186.0859:[C9H16O4-2H]+;199.0939:[C10H17O4-2H]+;200.1019:[C10H17O4-H]+;214.1188:[C11H18O4]+;215.0901:[C10H17O5-2H]+;216.087:[C10H17O5-H]+;227.1288:[C12H20O4-H]+;227.1989:[C14H25O2+H]+H+;230.1122:[C11H19O5-H]+;243.1209:[C12H21O5-2H]+;244.1245:[C12H21O5-H]+;271.1525:[C14H24O5-H]+;272.1524:[C14H24O5]+;287.1501:[C18H25O3-2H]+;315.1745:[C16H28O6-H]+;507.3128:[C28H42O8]+H+;511.2768:[C27H44O9-H]+;551.3439:[C31H49O8+H]+H+ UHFFFAOYSA LYCYYICSHNZPSW 279.88879571737334 89.0602_46.3;98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;140.0783_111.5;142.0597_390.9;155.0675_260.6;156.0759_275.1;169.0802_65.2;170.0907_202.7;183.101_86.9;184.1075_188.2;186.0859_390.9;199.0939_362.0;200.1019_390.9;214.1188_115.8;215.0901_202.7;216.087_49.2;227.1288_140.4;227.1989_72.4;230.1122_333.0;243.1209_390.9;244.1245_97.0;271.1525_97.0;272.1524_68.0;287.1501_97.0;315.1745_46.3;507.3128_52.1;511.2768_101.3;551.3439_53.6 33 49 115 115_CNP0238366 0.699540847564889
0.4325478794010191 InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-20,35-37,41-43H,25-26H2,1-10H3 1060.0;1044.0;1044.0;1385.0;1244.0;1044.0;796.0;1144.0;1244.0;1244.0;696.0;960.0;1492.0;1392.0;1392.0;696.0 2 89.0602:[C]([C])[C]([C][O])[O];98.0341:C([C])(=[C])C([C][O])=O;111.0421:C([C])(=[C])C([C]([C])[O])=O;112.0499:C([C])(=[C])C([C]([C])[O])=O;113.0572:[C]([C][C]([C])[C])([C]=O)[O];125.0582:C(#[C])[C]=C([C])[C]([C][O])[O];126.0649:C(#[C])[C]=C([C])[C]([C][O])[O];140.0783:[C]1=[C][C]([C]([C]C1([C])[C])[O])[O];272.1524:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C])[C]=C([C])[C]=[C][C]=C([C])C#[C];287.1501:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])[C]=O;331.1732:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])C([C]([C])[O])=O;507.3128:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C#C[C]C([C])([C])[C])[C]=C([C])[C]=[C][C]=C([C])C#CC1=C([C])C([C]([C]C1([C])[C])[O])=O;509.2714:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])[C]([C]([C])[O])[O])[C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])C([C]([C])[O])=O;510.2753:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])[C]([C]([C])[O])[O])[C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])C([C]([C])[O])=O;511.2768:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])[C]([C]([C])[O])[O])[C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])C([C]([C])[O])=O;551.3439:[C](=[C][C]=C([C])[C]=[C][C]=C([C])C#CC(=C([C])[C][O])[C]([C])[C])[C]=C([C])[C]=[C][C]=C([C])C#CC1=C([C])C([C]([C]C1([C])[C])[O])=O 594.37091008 CNP0286241 C40H50O4 89.0602:[C4H7O2+H]+H+;98.0341:[C5H5O2]+H+;111.0421:[C6H7O2]+;112.0499:[C6H7O2]+H+;113.0572:[C6H10O2-H]+;125.0582:[C7H7O2+H]+H+;126.0649:[C7H7O2+2H]+H+;140.0783:[C8H12O2]+;272.1524:[C21H22-2H]+;287.1501:[C21H21O-2H]+;331.1732:[C23H25O2-2H]+;507.3128:[C36H43O2]+;509.2714:[C34H38O4-H]+;510.2753:[C34H38O4]+;511.2768:[C34H38O4]+H+;551.3439:[C38H46O3]+H+ UHFFFAOYSA LXUQYKJMQWQSFH 272.7992700293678 89.0602_46.3;98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;140.0783_111.5;272.1524_68.0;287.1501_97.0;331.1732_376.4;507.3128_52.1;509.2714_999.0;510.2753_188.2;511.2768_101.3;551.3439_53.6 16 49 115 115_CNP0286241 0.6091820185598062
0.4292788854903464 InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,41-42H,25-26H2,1-10H3 1044.0;1044.0;1508.0;1244.0;1044.0;796.0;1144.0;1244.0;1244.0;796.0;1044.0;1492.0;1392.0;1392.0;696.0 2 98.0341:C([C])(=[C])C([C][O])=O;111.0421:C([C])(=[C])C([C]([C])[O])=O;112.0499:C([C])(=[C])C([C]([C])[O])=O;113.0572:[C]([C][C]([C])[C])([C]=O)[O];125.0582:[C](=[C])[C]=C([C])C([C][O])=O;126.0649:[C](=[C])[C]=C([C])C([C][O])=O;140.0783:[C]1=[C]C([C]([C]C1([C])[C])[O])=O;272.1524:[C](=[C][C]=C([C])[C]=[C][C])[C]=C([C])[C]=[C][C]=C([C])C#C[C]=[C][C];287.1501:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])[C]=O;331.1732:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])C([C]([C])[O])=O;507.3128:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C]C(=[C][C])[C]([C])[C])[C]=C([C])[C]=[C][C]=C([C])C#CC1=C([C])C([C]([C]C1([C])[C])[O])=O;509.2714:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C([C]([C])[O])=O)[C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])C([C]([C])[O])=O;510.2753:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C([C]([C])[O])=O)[C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])C([C]([C])[O])=O;511.2768:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C([C]([C])[O])=O)[C]=C([C])[C]=[C][C]=C([C])C#C[C]=C([C])C([C]([C])[O])=O;551.3439:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]C(=C([C])[C]=O)[C]([C])[C])[C]=C([C])[C]=[C][C]=C([C])C#CC1=C([C])C([C]([C]C1([C])[C])[O])=O 594.37091008 CNP0155445 C40H50O4 98.0341:[C5H5O2]+H+;111.0421:[C6H7O2]+;112.0499:[C6H7O2]+H+;113.0572:[C6H10O2-H]+;125.0582:[C7H7O2+H]+H+;126.0649:[C7H7O2+2H]+H+;140.0783:[C8H10O2+H]+H+;272.1524:[C21H22-2H]+;287.1501:[C21H21O-2H]+;331.1732:[C23H25O2-2H]+;507.3128:[C36H43O2]+;509.2714:[C34H38O4-H]+;510.2753:[C34H38O4]+;511.2768:[C34H38O4]+H+;551.3439:[C38H46O3]+H+ UHFFFAOYSA BZQRJBLJDFPOBX 270.7375811504468 98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;140.0783_111.5;272.1524_68.0;287.1501_97.0;331.1732_376.4;507.3128_52.1;509.2714_999.0;510.2753_188.2;511.2768_101.3;551.3439_53.6 15 49 115 115_CNP0155445 0.6083079154360275
0.4057961153382498 InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-25,36,41-42H,26H2,1-10H3 960.0;796.0;696.0;696.0;1144.0;1244.0;1244.0;796.0;1044.0;1492.0;1392.0;1392.0;696.0 2 98.0341:[C]([C])C(C(=[C])[O])=O;111.0421:C(=[C][C]([C])[C])([C]=O)[O];112.0499:C(=[C][C]([C])[C])([C]=O)[O];113.0572:C(=[C][C]([C])[C])([C]=O)[O];125.0582:[C](=[C])[C]=C([C])C([C][O])=O;126.0649:[C](=[C])[C]=C([C])C([C][O])=O;140.0783:[C]1=[C]C([C]([C]C1([C])[C])[O])=O;331.1732:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C(C(=[C])[O])=O)[C]=C([C])[C]=[C];507.3128:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C]C1=C([C])C(C(=[C]C1([C])[C])[O])=O)[C]=C([C])[C]=[C][C]=C([C])[C]=[C]C(=[C][C])[C]([C])[C];509.2714:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C(C(=[C])[O])=O)[C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C([C]([C])[O])=O;510.2753:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C(C(=[C])[O])=O)[C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C([C]([C])[O])=O;511.2768:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C(C(=[C])[O])=O)[C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C([C]([C])[O])=O;551.3439:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]C1=C([C])C(C(=[C]C1([C])[C])[O])=O)[C]=C([C])[C]=[C][C]=C([C])[C]=[C]C(=C([C])[C]=O)[C]([C])[C] 594.3709100799999 CNP0217812 C40H50O4 98.0341:[C5H5O2]+H+;111.0421:[C6H8O2-H]+;112.0499:[C6H8O2]+;113.0572:[C6H8O2]+H+;125.0582:[C7H7O2+H]+H+;126.0649:[C7H7O2+2H]+H+;140.0783:[C8H10O2+H]+H+;331.1732:[C23H25O2-2H]+;507.3128:[C36H43O2]+;509.2714:[C34H38O4-H]+;510.2753:[C34H38O4]+;511.2768:[C34H38O4]+H+;551.3439:[C38H46O3]+H+ UHFFFAOYSA RXXKAJLYZUKPQH 255.92746911237515 98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;140.0783_111.5;331.1732_376.4;507.3128_52.1;509.2714_999.0;510.2753_188.2;511.2768_101.3;551.3439_53.6 13 49 115 115_CNP0217812 0.6312814590144478
0.4057961153382498 InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35,41H,25-26H2,1-10H3 960.0;796.0;696.0;696.0;1144.0;1244.0;1244.0;796.0;1044.0;1492.0;1392.0;1392.0;696.0 2 98.0341:[C]([C])C(C([C])=O)=O;111.0421:C([C][C]([C])[C])([C]=O)=O;112.0499:C([C][C]([C])[C])([C]=O)=O;113.0572:C([C][C]([C])[C])([C]=O)=O;125.0582:[C](=[C])[C]=C([C])C([C][O])=O;126.0649:[C](=[C])[C]=C([C])C([C][O])=O;140.0783:[C]1=[C]C([C]([C]C1([C])[C])[O])=O;331.1732:[C](=[C][C]=C([C])[C]=[C])[C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C(C([C])=O)=O;507.3128:[C](=[C][C]=[C][C]=[C][C]=C([C])[C]=[C]C(=[C][C])[C]([C])[C])[C]=C([C])[C]=[C][C]=C([C])[C]=[C]C1=C([C])C(C([C]C1([C])[C])=O)=O;509.2714:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C([C]([C])[O])=O)[C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C(C([C])=O)=O;510.2753:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C([C]([C])[O])=O)[C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C(C([C])=O)=O;511.2768:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C([C]([C])[O])=O)[C]=C([C])[C]=[C][C]=C([C])[C]=[C][C]=C([C])C(C([C])=O)=O;551.3439:[C](=[C][C]=C([C])[C]=[C][C]=C([C])[C]=[C]C(=C([C])[C]=O)[C]([C])[C])[C]=C([C])[C]=[C][C]=C([C])[C]=[C]C1=C([C])C(C([C]C1([C])[C])=O)=O 594.3709100799999 CNP0329531 C40H50O4 98.0341:[C5H5O2]+H+;111.0421:[C6H8O2-H]+;112.0499:[C6H8O2]+;113.0572:[C6H8O2]+H+;125.0582:[C7H7O2+H]+H+;126.0649:[C7H7O2+2H]+H+;140.0783:[C8H10O2+H]+H+;331.1732:[C23H25O2-2H]+;507.3128:[C36H43O2]+;509.2714:[C34H38O4-H]+;510.2753:[C34H38O4]+;511.2768:[C34H38O4]+H+;551.3439:[C38H46O3]+H+ UHFFFAOYSA SMEOIWGPBCHFNQ 255.92746911237515 98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;140.0783_111.5;331.1732_376.4;507.3128_52.1;509.2714_999.0;510.2753_188.2;511.2768_101.3;551.3439_53.6 13 49 115 115_CNP0329531 0.6388665293736808
0.3889759131663831 InChI=1S/C33H54O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h5,17-18,20-30,34-39H,6-16H2,1-4H3 1156.0;1144.0;1244.0;1144.0;1068.0;1044.0;1168.0;1244.0;1144.0;1044.0;796.0;1144.0;1392.0;1044.0;1492.0;696.0;1256.0;1156.0;1604.0;908.0;808.0;808.0;1068.0 2 89.0602:[C]([C])C([C])([O])[O];98.0341:[C]1([C])[C][C]O[C]1[O];111.0421:[C]1([C])[C][C]OC1([C])[O];112.0499:[C]1([C])[C][C]OC1([C])[O];113.0572:[C]1([C])[C][C]OC1([C])[O];125.0582:[C]1([C])[C][C]([C])OC1([C])[O];126.0649:[C]1([C])[C][C]([C])OC1([C])[O];140.0783:[C]([C])C1([C]([C])[C][C]([C])O1)[O];183.101:[C]([C][C]([C])[C][O])C1([C]([C])[C][C]O1)[O];184.1075:[C]([C][C]([C])[C][O])C1([C]([C])[C][C]O1)[O];186.0859:[C]([C][C]([C])[C]O[C]O[C][C][O])[C][O];215.0901:[C]([C])([C])[C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];216.087:[C]([C])([C])[C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];230.1122:[C][C][C]([C])[C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];259.1138:[C]([C][C]([C])[C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])[C][O];287.1501:[C]([C][C]([C])[C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])[C]([C][C])[O];303.14:[C]([C][C]([C])[C]O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])C([C][C])([O])[O];331.1732:[C]([C][C]([C])[C]O[C]1[C]([C]([C]([C]O1)[O])[O])[O])C2([C]([C])[C][C]([C])O2)[O];347.1664:[C]([C][C]([C])[C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])C2([C]([C])[C][C]O2)[O];375.1991:[C]([C][C]([C])[C]O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])C2([C]([C])[C][C]([C][C])O2)[O];507.3128:[C]1[C]=[C][C]([C])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])C([C][C][C][C]O[C]5[C]([C]([C]([C]([C][O])O5)[O])[O])[O])([O])O4)[C]12;511.2768:[C]([C]=[C][C][C]([C])[O])[C][C]1[C][C]2[C]([C]([C])C([C][C][C]([C])[C]O[C]3[C]([C]([C]([C]([C][O])O3)[O])[O])[O])([O])O2)[C]1[C];551.3439:[C]1[C]=C([C])C([C])([C])[C]2[C][C]C3([C])[C]([C][C]4[C]3[C]([C])C([C][C][C]([C])[C]O[C]5[C]([C]([C]([C]([C][O])O5)[O])[O])[O])([O])O4)[C]12 594.3767833080001 CNP0144060 C33H54O9 89.0602:[C4H7O2+H]+H+;98.0341:[C5H7O2-H]+;111.0421:[C6H9O2-2H]+;112.0499:[C6H9O2-H]+;113.0572:[C6H9O2]+;125.0582:[C7H11O2-2H]+;126.0649:[C7H11O2-H]+;140.0783:[C8H13O2-H]+;183.101:[C10H17O3-2H]+;184.1075:[C10H17O3-H]+;186.0859:[C9H16O4-2H]+;215.0901:[C10H17O5-2H]+;216.087:[C10H17O5-H]+;230.1122:[C11H19O5-H]+;259.1138:[C12H19O6]+;287.1501:[C14H23O6]+;303.14:[C14H24O7-H]+;331.1732:[C16H26O7]+H+;347.1664:[C16H28O8-H]+;375.1991:[C18H31O8]+;507.3128:[C28H43O8]+;511.2768:[C27H44O9-H]+;551.3439:[C31H50O8]+H+ UHFFFAOYSA DFVRTHJUFCVHTR 245.3193050391037 89.0602_46.3;98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;140.0783_111.5;183.101_86.9;184.1075_188.2;186.0859_390.9;215.0901_202.7;216.087_49.2;230.1122_333.0;259.1138_289.6;287.1501_97.0;303.14_52.1;331.1732_376.4;347.1664_231.7;375.1991_105.7;507.3128_52.1;511.2768_101.3;551.3439_53.6 23 49 115 115_CNP0144060 0.6326682353403087
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0.3127245940599438 InChI=1S/C33H54O9/c1-18(7-6-11-30(2,3)42-29-28(39)27(38)26(37)25(17-34)41-29)20-10-14-33(40)22-16-24(36)23-15-19(35)8-12-31(23,4)21(22)9-13-32(20,33)5/h16,18-21,23,25-29,34-35,37-40H,6-15,17H2,1-5H3 1156.0;908.0;1492.0;808.0;1392.0;796.0;1492.0;1256.0;1244.0;1044.0;1044.0;696.0;1044.0;1492.0;696.0;896.0;796.0;1156.0;796.0;908.0;808.0;896.0 2 89.0602:[C]([C])([C])O[C][O];98.0341:[C]([C])([C][C][C]=O)[O];111.0421:[C]([C][C]C([C]=[C])=O)[O];112.0499:[C][C][C]([C][C][C]=O)[O];113.0572:[C]([C])C([C])([C])O[C][O];125.0582:[C]1[C][C]([C][C]([C]=O)[C]1)[O];126.0649:[C]1[C][C]([C][C]([C]=O)[C]1)[O];140.0783:[C]1[C][C]([C][C]([C]=O)[C]1[C])[O];215.0901:[C]([C])C([C])([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];216.087:[C]([C])C([C])([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];227.1989:[C]([C][C]C([C])([C])[O])[C]([C])[C]1[C][C][C]([C]1[C])[O];230.1122:[C][C][C]C([C])([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O];243.1209:[C][C][C]C([C])([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];244.1245:[C][C][C]C([C])([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];257.1341:[C]([C][C]C([C])([C])O[C]1[C]([C]([C]([C]O1)[O])[O])[O])[C][C];271.1525:[C]([C][C]C([C])([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])[C][C];272.1524:[C]([C][C]C([C])([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O])[C][C];287.1501:[C]1[C][C]([C][C]2C([C]=C3[C]([C][C]C4([C])[C][C][C]C34[O])[C]12)=O)[O];315.1745:[C]([C][C]C([C])([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[C][C][C][C];507.3128:[C]([C][C]C([C])([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[C][C]2[C][C]C3(C4=[C]C([C][C]([C])[C]4[C][C]C23[C])=O)[O];511.2768:[C]([C][C]C([C])([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[C]([C])[C]2[C][C]C([C]=[C]C([C][C][C]([C])[O])=O)([C]2[C])[O];551.3439:[C]([C][C]C([C])([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[C]([C])[C]2[C][C]C3(C4=[C]C([C]([C])C([C])([C])[C]4[C][C]C23[C])=O)[O] 594.3767833079999 CNP0174728 C33H54O9 89.0602:[C4H7O2+H]+H+;98.0341:[C5H7O2-H]+;111.0421:[C6H6O2]+H+;112.0499:[C6H9O2-H]+;113.0572:[C6H11O2-2H]+;125.0582:[C7H9O2]+;126.0649:[C7H9O2]+H+;140.0783:[C8H12O2]+;215.0901:[C10H17O5-2H]+;216.087:[C10H17O5-H]+;227.1989:[C14H25O2+H]+H+;230.1122:[C11H19O5-H]+;243.1209:[C12H21O5-2H]+;244.1245:[C12H21O5-H]+;257.1341:[C13H23O5-2H]+;271.1525:[C14H25O5-2H]+;272.1524:[C14H25O5-H]+;287.1501:[C18H24O3-H]+;315.1745:[C16H29O6-2H]+;507.3128:[C28H43O8]+;511.2768:[C27H44O9-H]+;551.3439:[C31H50O8]+H+ UHFFFAOYSA DFNYUIZVXGEUPJ 197.2291277856212 89.0602_46.3;98.0341_89.8;111.0421_188.2;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;140.0783_111.5;215.0901_202.7;216.087_49.2;227.1989_72.4;230.1122_333.0;243.1209_390.9;244.1245_97.0;257.1341_65.2;271.1525_97.0;272.1524_68.0;287.1501_97.0;315.1745_46.3;507.3128_52.1;511.2768_101.3;551.3439_53.6 22 49 115 115_CNP0174728 0.6255816397947056
0.3075122575037511 InChI=1S/C40H50O4/c1-26(16-18-33(29-12-8-6-9-13-29)30-14-10-7-11-15-30)35-20-21-36-34-19-17-31-24-32(43-27(2)41)22-23-39(31,4)37(34)25-38(40(35,36)5)44-28(3)42/h6-16,18,31-32,34-38H,17,19-25H2,1-5H3 1144.0;1492.0;1392.0;1756.0;796.0;1492.0;1392.0;1656.0;1044.0;796.0;1492.0;360.0;1244.0;1144.0;1392.0;1144.0;1244.0;1144.0 2 98.0341:[C][C][C]([C])O[C]=O;112.0499:C([C])(=O)O[C][C][C][C];113.0572:[C][C][C]([C])OC([C])=O;125.0582:C([C])(=O)O[C][C][C][C][C];126.0649:C([C])(=O)O[C][C][C][C][C];140.0783:[C]1[C][C]([C][C][C]1[C])O[C]=O;215.0901:[c]1[c][c][c]c([c]1)C(=[C][C]=[C][C])c2[c][c][c][c][c]2;216.087:[c]1[c][c][c]c([c]1)C(=[C][C]=[C][C])c2[c][c][c][c][c]2;227.1288:[C]([C][C]OC([C])=O)[C]([C])[C][C][C]OC([C])=O;230.1122:[c]1[c][c][c]c([c]1)C(=[C][C]=[C][C][C])c2[c][c][c][c][c]2;243.1209:[c]1[c][c][c]c([c]1)C(=[C][C]=[C][C][C][C])c2[c][c][c][c][c]2;244.1245:[c]1[c][c][c]c([c]1)C(=[C][C]=[C][C][C][C])c2[c][c][c][c][c]2;271.1525:[c]1[c][c][c]c([c]1)C(=[C][C]=C([C])[C][C]([C])[C])c2[c][c][c][c][c]2;272.1524:[c]1[c][c][c]c([c]1)C(=[C][C]=C([C])[C][C]([C])[C])c2[c][c][c][c][c]2;331.1732:[c]([c])[c]c([c][c])C(=[C][C]=C([C])[C][C]([C])[C]OC([C])=O)c1[c][c][c][c][c]1;507.3128:[c]1[c][c][c]c([c]1)C(=[C][C]=C([C])[C]2[C][C][C]3[C]4[C][C][C]([C])C([C])([C])[C]4[C][C](C23[C])OC([C])=O)c5[c][c][c][c][c]5;511.2768:[c]1[c][c][c]c([c]1)C(=[C][C]=C([C])[C][C]([C])[C]([C][C]C2([C])[C][C][C]([C][C]2)OC([C])=O)OC([C])=O)c3[c][c][c][c][c]3;551.3439:[c]1[c][c][c]c([c]1)C(=[C][C]=C([C])[C]2[C][C][C]3[C]4[C][C][C]5[C][C]([C][C]C5([C])[C]4[C][C](C23[C])OC([C])=O)[O])c6[c][c][c][c][c]6 594.3709100799999 CNP0295006 C40H50O4 98.0341:[C5H7O2-H]+;112.0499:[C6H9O2-H]+;113.0572:[C6H10O2-H]+;125.0582:[C7H10O2-H]+;126.0649:[C7H10O2]+;140.0783:[C8H11O2]+H+;215.0901:[C17H13-2H]+;216.087:[C17H13-H]+;227.1288:[C12H18O4]+H+;230.1122:[C18H15-H]+;243.1209:[C19H17-2H]+;244.1245:[C19H17-H]+;271.1525:[C21H20-H]+;272.1524:[C21H20]+;331.1732:[C23H23O2]+;507.3128:[C36H44O2-H]+;511.2768:[C34H40O4-H]+;551.3439:[C38H47O3]+ UHFFFAOYSA MXSSSAFMPHSRQJ 193.94181168631252 98.0341_89.8;112.0499_159.3;113.0572_44.9;125.0582_63.7;126.0649_63.7;140.0783_111.5;215.0901_202.7;216.087_49.2;227.1288_140.4;230.1122_333.0;243.1209_390.9;244.1245_97.0;271.1525_97.0;272.1524_68.0;331.1732_376.4;507.3128_52.1;511.2768_101.3;551.3439_53.6 18 49 115 115_CNP0295006 0.564287115433957
0.2931737971308537 InChI=1S/C33H54O9/c1-16(2)23(36)9-6-17(3)27-24(41-31-30(40)29(39)28(38)25(15-34)42-31)13-22-20-8-7-18-12-19(35)10-11-32(18,4)21(20)14-26(37)33(22,27)5/h7,16-17,19-25,27-31,34-36,38-40H,6,8-15H2,1-5H3 696.0;1604.0;1044.0;1144.0;1044.0;1144.0;1392.0;1144.0;1156.0;348.0;1044.0;1492.0 2 89.0602:[C]([C])O[C][C][O];140.0783:[C]([C][C][O])[C]([C])[C][C][C]=O;227.1989:[C]([C][C]([C])[C]1[C]([C][C][C]1[C])[O])[C]([C]([C])[C])[O];259.1138:[C]1[C][C]([C][C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];287.1501:[C]([C])[C]1[C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];303.14:[C]1[C][C]([C]C1([C])C([C])=O)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];315.1745:[C][C][C]([C])[C]1[C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];331.1732:[C]([C])([C])[C]1[C]([C][C]C1([C])[C]=O)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];375.1991:[C]([C][C]([C])[C]1[C]([C][C]C1([C])[C]=O)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O])[C][O];507.3128:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C]C(C4([C])[C]([C][C]([C]4[C]([C])[C])O[C]5[C]([C]([C]([C]([C][O])O5)[O])[O])[O])[C]13)=O)[O];511.2768:[C]([C]=[C][C][C][O])[C][C]1[C][C]([C]([C]([C])[C][C][C]([C]([C])[C])[O])C1([C])[C]=O)O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];551.3439:[C]1[C]=C([C])C([C])([C])[C]2[C]C(C3([C])[C]([C][C]([C]3[C]([C])[C][C][C]([C]([C])[C])[O])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O])[C]12)=O 594.376783308 CNP0089158 C33H54O9 89.0602:[C4H6O2+2H]+H+;140.0783:[C8H12O2]+;227.1989:[C14H25O2+H]+H+;259.1138:[C12H19O6]+;287.1501:[C14H23O6]+;303.14:[C14H21O7+H]+H+;315.1745:[C16H27O6]+;331.1732:[C16H25O7+H]+H+;375.1991:[C18H29O8+H]+H+;507.3128:[C28H43O8]+;511.2768:[C27H44O9-H]+;551.3439:[C31H50O8]+H+ UHFFFAOYSA OLPFIHXVVPMJJW 184.89883237847732 89.0602_46.3;140.0783_111.5;227.1989_72.4;259.1138_289.6;287.1501_97.0;303.14_52.1;315.1745_46.3;331.1732_376.4;375.1991_105.7;507.3128_52.1;511.2768_101.3;551.3439_53.6 12 49 115 115_CNP0089158 0.5983883831419416
0.2917287033437863 InChI=1S/C33H54O9/c1-16(2)22(35)9-6-17(3)26-23(36)13-21-20-8-7-18-12-19(41-31-30(40)29(39)28(38)25(15-34)42-31)10-11-32(18,4)27(20)24(37)14-33(21,26)5/h7,17,19-31,34-40H,1,6,8-15H2,2-5H3 1604.0;1244.0;1604.0;1516.0;696.0;1492.0;1492.0;1492.0;1144.0;796.0;696.0;1156.0;1056.0;1492.0;1408.0;1508.0;1244.0;1044.0 2 89.0602:[C]([C])([C])O[C][O];98.0341:[C]([C])([C])O[C][C][O];140.0783:[C]1[C][C]([C]C1([C])[C][C][O])[O];215.0901:[C][C][C]([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];216.087:[C][C][C]([C])O[C]1[C]([C]([C]([C]([C])O1)[O])[O])[O];227.1989:[C]([C][C]([C])[C]([C]([C])[O])[C]([C])[C])[C](C(=[C])[C])[O];243.1209:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];244.1245:[C]1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];257.1341:[C]1[C][C]([C]C(=[C])[C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];259.1138:[C][C]=[C][C][C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O];271.1525:[C][C]=C1[C][C]([C][C][C]1[C])O[C]2[C]([C]([C]([C]O2)[O])[O])[O];272.1524:[C]1[C][C]([C]C(=[C])[C]1[C])O[C][C]([C]([C]([C][C][O])[O])[O])[O];287.1501:[C]1[C][C]([C]C(=[C])[C]1[C])O[C]2[C]([C]([C]([C]([C][O])O2)[O])[O])[O];303.14:[C]([C][C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])[C]([C])[C][C][O];315.1745:[C][C]=C([C][C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])C([C])([C])[C];331.1732:C(=[C])([C][C]([C])O[C]1[C]([C]([C]([C]([C][O])O1)[O])[O])[O])C([C])([C])[C][C][O];507.3128:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C]1[C]4[C][C]([C]([C][C][C])C4([C])[C][C]3[O])[O])O[C]5[C]([C]([C]([C]([C][O])O5)[O])[O])[O];551.3439:[C]1[C]=C2[C][C]([C][C]C2([C])[C]3[C]1[C]C([C])([C][C]3[O])[C][C]([C])[C][C][C](C(=[C])[C])[O])O[C]4[C]([C]([C]([C]([C][O])O4)[O])[O])[O] 594.376783308 CNP0257832 C33H54O9 89.0602:[C4H6O2+2H]+H+;98.0341:[C5H8O2-2H]+;140.0783:[C8H13O2-H]+;215.0901:[C10H16O5-H]+;216.087:[C10H16O5]+;227.1989:[C14H25O2+H]+H+;243.1209:[C12H17O5+H]+H+;244.1245:[C12H17O5+2H]+H+;257.1341:[C13H18O5+2H]+H+;259.1138:[C12H19O6]+;271.1525:[C14H20O5+2H]+H+;272.1524:[C14H22O5+H]+H+;287.1501:[C14H22O6]+H+;303.14:[C14H24O7-H]+;315.1745:[C16H25O6+H]+H+;331.1732:[C16H25O7+H]+H+;507.3128:[C28H44O8-H]+;551.3439:[C31H50O8]+H+ UHFFFAOYSA CRKXPNOMGZHARG 183.98744071755445 89.0602_46.3;98.0341_89.8;140.0783_111.5;215.0901_202.7;216.087_49.2;227.1989_72.4;243.1209_390.9;244.1245_97.0;257.1341_65.2;259.1138_289.6;271.1525_97.0;272.1524_68.0;287.1501_97.0;303.14_52.1;315.1745_46.3;331.1732_376.4;507.3128_52.1;551.3439_53.6 18 49 115 115_CNP0257832 0.6003788537575946
1.0 InChI=1S/C9H10N2/c1-9(11,7-10)8-5-3-2-4-6-8/h2-6H,11H2,1H3 348.0;348.0;348.0;796.0;348.0 2 77.0381:[c]1[c][c][c][c][c]1;104.0492:[c]1[c][c][c]c([c]1)[C][N];120.0809:[c]1[c][c][c]c([c]1)[C]([C])[N];131.0605:[c]1[c][c][c]c([c]1)[C](C#N)[N];132.0679:[c]1[c][c][c]c([c]1)[C](C#N)[N] 146.08439832 CNP0276998 C9H10N2 77.0381:[C6H5]+;104.0492:[C7H7N-H]+;120.0809:[C8H10N]+;131.0605:[C8H7N2]+;132.0679:[C8H7N2]+H+ UHFFFAOYSA ZXIXBPGNGUZOBB 488.3360616356647 77.0381_114.2;104.0492_428.1;120.0809_151.3;131.0605_999.0;132.0679_456.7 5 22 248 248_CNP0276998 1.0
0.9637533026736484 InChI=1S/C9H10N2/c1-6-3-4-8-7(2)10-11-9(8)5-6/h3-5H,1-2H3,(H,10,11) 1673.0;348.0;348.0;1225.0;1021.0;1570.0 2 77.0381:[c]1[c][c][c][c][c]1;91.0543:[c]1[c]c([C])[c][c][c]1;104.0492:[c]1[c]c([C])[c]c([c]1)[n];120.0809:[c]1[c][c][c][c]c1c([C])[n];131.0605:[c]1[c][c][c]c2c1c([C])nn2;132.0679:[c]1[c][c][c]c2c1c([C])nn2 146.08439832 CNP0075999 C9H10N2 77.0381:[C6H3+H]+H+;91.0543:[C7H6]+H+;104.0492:[C7H6N]+;120.0809:[C8H7N+2H]+H+;131.0605:[C8H7N2]+;132.0679:[C8H7N2]+H+ UHFFFAOYSA YELUYTLFUPWAIQ 470.6354922160142 77.0381_114.2;91.0543_314.0;104.0492_428.1;120.0809_151.3;131.0605_999.0;132.0679_456.7 6 22 248 248_CNP0075999 0.9624134339231759
0.9516969280490964 InChI=1S/C9H10N2/c1-6-3-7(2)9-8(4-6)5-10-11-9/h3-5H,1-2H3,(H,10,11) 2449.0;348.0;348.0;1673.0;1369.0;1021.0 2 77.0381:c([C])([c])[c][c][c];91.0543:[c]1[c]c([C])[c][c][c]1;104.0492:[c]1[c]c([C])c([c][c]1)[n];120.0809:c1([C])[c]c([C])c([c][c]1)[n];131.0605:[c]1[c]c([C])c2c([c]1)[c]nn2;132.0679:[c]1[c]c([C])c2c([c]1)[c]nn2 146.08439832 CNP0176125 C9H10N2 77.0381:[C6H5]+;91.0543:[C7H5+H]+H+;104.0492:[C7H6N]+;120.0809:[C8H9N]+H+;131.0605:[C8H7N2]+;132.0679:[C8H7N2]+H+ UHFFFAOYSA VHRWRRDBAJITLR 464.7479297142563 77.0381_114.2;91.0543_314.0;104.0492_428.1;120.0809_151.3;131.0605_999.0;132.0679_456.7 6 22 248 248_CNP0176125 0.9568554295673529
0.9398473939358472 InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) 2450.0;348.0;348.0;1674.0;1574.0;1226.0 2 77.0381:[c]([C])[c][c][c][c];91.0543:[c]1[c][c][c][c]c1[C];104.0492:[c]1[c]c([c][c]c1[C])[n];120.0809:c1([C])[c][c]c([c]c1[C])[n];131.0605:[c]1[c]c2c([c]c1[C])n[c]n2;132.0679:[c]1[c]c2c([c]c1[C])n[c]n2 146.08439832 CNP0082942 C9H10N2 77.0381:[C6H5]+;91.0543:[C7H5+H]+H+;104.0492:[C7H5N]+H+;120.0809:[C8H9N]+H+;131.0605:[C8H7N2]+;132.0679:[C8H7N2]+H+ UHFFFAOYSA LJUQGASMPRMWIW 458.9613748931747 77.0381_114.2;91.0543_314.0;104.0492_428.1;120.0809_151.3;131.0605_999.0;132.0679_456.7 6 22 248 248_CNP0082942 0.9514006102142908
0.8928132370395074 InChI=1S/C9H10N2/c1-7-6-10-8(2)9-4-3-5-11(7)9/h3-6H,1-2H3 2551.0;348.0;348.0;1325.0;1225.0 2 77.0381:[c]([c][c])[c][c][C];104.0492:[c]1[c][c]n(c([C])[c])[c]1;120.0809:[c]1[c][c]n([c][C])c1[c][C];131.0605:[c]1[c][c]n2[c][c]nc([C])c12;132.0679:[c]1[c][c]n2[c][c]nc([C])c12 146.08439832 CNP0234183 C9H10N2 77.0381:[C6H6-H]+;104.0492:[C7H7N-H]+;120.0809:[C8H9N]+H+;131.0605:[C8H7N2]+;132.0679:[C8H7N2]+H+ UHFFFAOYSA FRKUPFZWTZZLGN 435.9928999520622 77.0381_114.2;104.0492_428.1;120.0809_151.3;131.0605_999.0;132.0679_456.7 5 22 248 248_CNP0234183 0.9243049597761206
0.8822111482075854 InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11) 1226.0;348.0;348.0;1574.0;1774.0 2 77.0381:[c]1[c][c][c][c][c]1;104.0492:[c]1[c][c][c]c([c]1)n[c];120.0809:[c]1[c][c][c]c([c]1)n[c][C];131.0605:[c]1[c][c]c2c([c]1)nc([C])n2;132.0679:[c]1[c][c]c2c([c]1)nc([C])n2 146.08439832 CNP0080017 C9H10N2 77.0381:[C6H4]+H+;104.0492:[C7H5N]+H+;120.0809:[C8H7N+2H]+H+;131.0605:[C8H7N2]+;132.0679:[C8H7N2]+H+ UHFFFAOYSA QHCCOYAKYCWDOJ 430.81551764676993 77.0381_114.2;104.0492_428.1;120.0809_151.3;131.0605_999.0;132.0679_456.7 5 22 248 248_CNP0080017 0.9177665433267543
0.8820305655512161 InChI=1S/C9H10N2/c1-7-6-11-5-3-4-9(11)8(2)10-7/h3-6H,1-2H3 2551.0;348.0;348.0;1325.0;1774.0 2 77.0381:[c]([c][c])[c][c][C];104.0492:[c]1[c][c]n([c])c1[c][C];120.0809:[c]1[c][c]n([c][c])c1[c][C];131.0605:[c]1[c][c]n2[c][c]nc([C])c12;132.0679:[c]1[c][c]n2[c][c]nc([C])c12 146.08439832 CNP0323235 C9H10N2 77.0381:[C6H6-H]+;104.0492:[C7H7N-H]+;120.0809:[C8H7N+2H]+H+;131.0605:[C8H7N2]+;132.0679:[C8H7N2]+H+ UHFFFAOYSA OZKVDBMWPNGAHE 430.7273326235588 77.0381_114.2;104.0492_428.1;120.0809_151.3;131.0605_999.0;132.0679_456.7 5 22 248 248_CNP0323235 0.918888246834339
0.8749146860333437 InChI=1S/C9H10N2/c1-7-8(2)11-5-3-4-9(11)6-10-7/h3-6H,1-2H3 348.0;348.0;1325.0;1225.0 2 104.0492:[c]1[c][c]n([c][C])c1[c];120.0809:[c]1[c][c]n(c([C])[c][C])[c]1;131.0605:[c]1[c][c]n2c([C])[c]n[c]c12;132.0679:[c]1[c][c]n2c([C])[c]n[c]c12 146.08439832 CNP0185116 C9H10N2 104.0492:[C7H7N-H]+;120.0809:[C8H9N]+H+;131.0605:[C8H7N2]+;132.0679:[C8H7N2]+H+ UHFFFAOYSA RWOJBYQXLMZJMR 427.2523920447271 104.0492_428.1;120.0809_151.3;131.0605_999.0;132.0679_456.7 4 22 248 248_CNP0185116 0.912097975646141
0.7561525867910232 InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2 2342.0;753.0;653.0;2242.0;961.0;1061.0 2 77.0381:[C]([C][C])[C][c][c];91.0543:[c]([c])[c][C][C][C][C];104.0492:[c]1[c][c]n[c]c1[C][C];120.0809:[c]1[c][c]n[c]c1[C][C][C];131.0605:[c]1[c][c]n[c]c1C([C][C])=[N];132.0679:[c]1[c][c]n[c]c1C([C][C])=[N] 146.08439832 CNP0187035 C9H10N2 77.0381:[C6H7-2H]+;91.0543:[C7H8-H]+;104.0492:[C7H6N]+;120.0809:[C8H8N+H]+H+;131.0605:[C8H8N2-H]+;132.0679:[C8H8N2]+ UHFFFAOYSA DPNGWXJMIILTBS 369.2565762291484 77.0381_114.2;91.0543_314.0;104.0492_428.1;120.0809_151.3;131.0605_999.0;132.0679_456.7 6 22 248 248_CNP0187035 0.8579658959084219
0.7561390033863801 InChI=1S/C9H10N2/c1-2-6-10-8(4-1)9-5-3-7-11-9/h1-2,4,6H,3,5,7H2 2343.0;753.0;653.0;2243.0;961.0;1061.0 2 77.0381:[C]([C][C])[C][c][c];91.0543:[c]([c])[c][C][C][C][C];104.0492:[c]1[c][c]c([C][C])n[c]1;120.0809:[c]1[c][c]c([C][C][C])n[c]1;131.0605:[c]1[c][c]c(C([C][C])=[N])n[c]1;132.0679:[c]1[c][c]c(C([C][C])=[N])n[c]1 146.08439832 CNP0240806 C9H10N2 77.0381:[C6H7-2H]+;91.0543:[C7H8-H]+;104.0492:[C7H6N]+;120.0809:[C8H8N+H]+H+;131.0605:[C8H8N2-H]+;132.0679:[C8H8N2]+ UHFFFAOYSA NVYOSBQIPCBNNK 369.24994296282136 77.0381_114.2;91.0543_314.0;104.0492_428.1;120.0809_151.3;131.0605_999.0;132.0679_456.7 6 22 248 248_CNP0240806 0.8585394930801513
0.7139531568970655 InChI=1S/C9H10N2/c10-11-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6,10H2 696.0;796.0;696.0;696.0;1059.0 2 77.0381:[c]1[c][c][c][c][c]1;91.0543:[c]1[c][c]c([C])[c][c]1;104.0492:[c]1[c][c][c]c([c]1)[C]=[N];131.0605:[c]1[c][c][c]c([c]1)C([C])=N[N];132.0679:[c]1[c][c][c]c([c]1)C([C])=N[N] 146.08439832 CNP0078710 C9H10N2 77.0381:[C6H4]+H+;91.0543:[C7H6]+H+;104.0492:[C7H3N+2H]+H+;131.0605:[C8H8N2-H]+;132.0679:[C8H8N2]+ UHFFFAOYSA ZFFYDQAURJCWPQ 348.6490728314628 77.0381_114.2;91.0543_314.0;104.0492_428.1;131.0605_999.0;132.0679_456.7 5 22 248 248_CNP0078710 0.8438689116254985
0.3874000834405741 InChI=1S/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2 1225.0;1324.0;1773.0;1224.0;1325.0 2 77.0381:[c]1[c][c][c][c][c]1;91.0543:[c]1[c][c]c([c])[c][c]1;104.0492:[c]1[c][c][c]c([c]1)n[c];120.0809:[c]1[c][c]c([c][C][N])[c][c]1;132.0679:[c]([c])c1c([c])c([C][N])[c]n1 146.08439832 CNP0174270 C9H10N2 77.0381:[C6H4]+H+;91.0543:[C7H4+2H]+H+;104.0492:[C7H6N]+;120.0809:[C8H8N+H]+H+;132.0679:[C8H9N2-H]+ UHFFFAOYSA JXYGLMATGAAIBU 189.18143102469784 77.0381_114.2;91.0543_314.0;104.0492_428.1;120.0809_151.3;132.0679_456.7 5 22 248 248_CNP0174270 0.657442647309419
1.0 InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 CCMSLIB00005883158 DZGWFCGJZKJUFP 68 68_CCMSLIB00005883158 1.0
1.0 InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) CCMSLIB00006114817 ZOAMBXDOGPRZLP 166 166_CCMSLIB00006114817 1.0
1.0 InChI=1S/C9H16N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12)/t6-,7-/m0/s1 CCMSLIB00000211282 DBJPZCJQDRPOME 195 195_CCMSLIB00000211282 1.0
1.0 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CCMSLIB00006118416 LEHOTFFKMJEONL 93453 93453_CCMSLIB00006118416 1.0
1.0 InChI=1S/C7H10N4O/c8-7(12)5-1-4-6(2-9-5)11-3-10-4/h3,5,9H,1-2H2,(H2,8,12)(H,10,11) 1113.0;653.0;753.0;1630.0;958.0;753.0;653.0;348.0;348.0;1530.0;973.0;1423.0;1226.0;2036.0;610.0 2 54.034:[C]([C])[C]=[N];81.0447:c1([C])[c]n[c]n1;82.0482:c1([C])[c]n[c]n1;96.0432:[c]([C][C]C(=[N])[O])[n];107.0506:c1([C][C])c([C])n[c]n1;108.0453:c1([C])c([C][N])n[c]n1;110.0713:c1([C])c([C][N])n[c]n1;122.0713:c12[C][C][N][C]c1n[c]n2;123.0761:c12[C][C][N][C]c1n[c]n2;126.0579:[c]([C][C](C(=[N])[O])[N])n[c];134.0598:c12[C][C]([C])[N][C]c1n[c]n2;139.098:c1([C][C][C][O])c([C])n[c]n1;140.0825:[c]1[C][C](C(=[N])[O])[N][C]c1[n];140.1:[c]([C][C]C(=[N])[O])c([C])n[c];152.073:c1([C][C]C(=[N])[O])c([C])n[c]n1 166.08546094 CNP0212374 C7H10N4O 54.034:[C3H2N+H]+H+;81.0447:[C4H4N2]+H+;82.0482:[C4H4N2+H]+H+;96.0432:[C4H5N2O-H]+;107.0506:[C6H7N2]+;108.0453:[C5H7N3-H]+;110.0713:[C5H7N3]+H+;122.0713:[C6H8N3]+;123.0761:[C6H8N3]+H+;126.0579:[C5H7N3O]+H+;134.0598:[C7H7N3]+H+;139.098:[C7H8N2O+2H]+H+;140.0825:[C6H9N3O]+H+;140.1:[C7H9N2O+2H]+H+;152.073:[C7H9N3O]+H+ UHFFFAOYSA PKHMCXYXGDYUJF 375.86100669460245 54.034_55.5;81.0447_999.0;82.0482_55.5;96.0432_38.9;107.0506_24.4;108.0453_23.9;110.0713_28.9;122.0713_721.5;123.0761_25.5;126.0579_23.9;134.0598_30.0;139.098_555.0;140.0825_31.1;140.1_29.4;152.073_33.3 15 16 337 337_CNP0212374 1.0
0.5681718992090543 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1 1672.0;1572.0;1584.0;1684.0;1584.0;1584.0;1584.0;1324.0;1684.0;2067.0;1224.0;2167.0;1324.0 2 54.034:[c][C][C][N+];94.064:[c]([c])c([c])[C][C][N+];96.0432:[c]([c])[C][C]([C]=O)[N+];108.0453:[c]([c])[c][C][C]([C]=O)[N+];110.0713:[c]([c])[c][C][C]([C]=O)[N+];122.0713:[c]([c])c([c])[C][C]([C]=O)[N+];123.0761:[c]([c])c([c])[C][C]([C]=O)[N+];126.0579:[c]([c])[c][C][C](C(=O)[O])[N+];134.0598:[c]([c])c([c][c])[C][C]([C]=O)[N+];139.098:[c]([c])c([c][c])[C][C]([C][O])[N+];140.0825:[c]([c])c([c])[C][C](C(=O)[O])[N+];140.1:[c]([c])c([c][c])[C][C]([C][O])[N+];152.073:[c]([c])c([c][c])[C][C](C(=O)[O])[N+] 166.08625504409 CNP0082854 C9H12NO2+ 54.034:[C3H5N-H]+;94.064:[C6H8N]+;96.0432:[C5H6NO]+;108.0453:[C6H7NO-H]+;110.0713:[C6H7NO]+H+;122.0713:[C7H8NO]+;123.0761:[C7H8NO]+H+;126.0579:[C6H9NO2-H]+;134.0598:[C8H9NO-H]+;139.098:[C8H11NO+H]+H+;140.0825:[C7H10NO2]+;140.1:[C8H11NO+2H]+H+;152.073:[C8H11NO2-H]+ UHFFFAOYSA COLNVLDHVKWLRT 213.55366201229936 54.034_55.5;94.064_26.1;96.0432_38.9;108.0453_23.9;110.0713_28.9;122.0713_721.5;123.0761_25.5;126.0579_23.9;134.0598_30.0;139.098_555.0;140.0825_31.1;140.1_29.4;152.073_33.3 13 16 337 337_CNP0082854 0.06249746288794643
0.1787648593659441 InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3 448.0;348.0;348.0 2 123.0761:[C]([C][O])([C]([C][O])[O])[O];134.0598:[C]([C])([C]([C]([C][O])[O])[O])[O];152.073:[C]([C][O])([C]([C]([C][O])[O])[O])[O] 166.084123548 CNP0287213 C6H14O5 123.0761:[C4H9O4+H]+H+;134.0598:[C5H10O4]+;152.073:[C5H11O5]+H+ UHFFFAOYSA SKCKOFZKJLZSFA 67.1907400029028 123.0761_25.5;134.0598_30.0;152.073_33.3 3 16 337 337_CNP0287213 0.04512962891860526
0.0589864626584188 InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2 348.0 2 134.0598:[C]([C]O[C][C]([C][O])[O])[O] 166.084123548 CNP0076770 C6H14O5 134.0598:[C5H10O4]+ UHFFFAOYSA GPLRAVKSCUXZTP 22.170711236146868 134.0598_30.0 1 16 337 337_CNP0076770 0.040364467173425254
1.0 InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9) 1291.0;1731.0;1631.0;2069.0;1630.0;348.0;348.0;1730.0;853.0;448.0;405.0;843.0;305.0 2 54.0342:[C]([C])([C])[N];79.0211:[C]([C][c][c])[C]=O;80.0238:[C]([C][c][c])[C]=O;80.0497:[C]([C][c][c])([C])[N];81.0166:[C]([C][c][n])[C]=O;81.0444:c1([C])[c]n[c]n1;82.0471:c1([C])[c]n[c]n1;93.0204:[C]([C][c]n[c])[C]=O;95.0607:[C][C]c1[c]n[c]n1;109.0526:[C]([C]c1[c]n[c]n1)[N];121.0398:[C]([C]c1[c]n[c]n1)[C]=O;122.0704:[C]([C]c1[c]n[c]n1)([C])[N];123.0651:[C]([C]c1[c]n[c]n1)[C]=O 139.074561908 CNP0338079 C6H9N3O 54.0342:[C3H6N-2H]+;79.0211:[C5H5O-2H]+;80.0238:[C5H5O-H]+;80.0497:[C5H7N-H]+;81.0166:[C4H4NO-H]+;81.0444:[C4H5N2]+;82.0471:[C4H5N2]+H+;93.0204:[C5H5NO-2H]+;95.0607:[C5H4N2+2H]+H+;109.0526:[C5H8N3-H]+;121.0398:[C6H6N2O-H]+;122.0704:[C6H9N3-H]+;123.0651:[C6H6N2O]+H+ UHFFFAOYSA VYOIELONWKIZJS 273.3484190690679 54.0342_16.8;79.0211_513.8;80.0238_23.7;80.0497_10.8;81.0166_28.5;81.0444_999.0;82.0471_17.4;93.0204_20.3;95.0607_15.1;109.0526_37.1;121.0398_20.8;122.0704_174.1;123.0651_19.4 13 20 239 239_CNP0338079 1.0
0.8837559817965364 InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9) 448.0;917.0;360.0;710.0;1466.0;1070.0;1201.0;1013.0;1101.0;970.0;753.0;1013.0 2 54.0342:[c]([C])n[c];63.9981:[c]([c][n])c=[N];79.0211:c([c])([C])c(=[N])[n];80.0238:[c]([c]n[c])[C][O];80.0497:[c]([C])n[c][c][C];81.0166:[c]([c]n[c])[C][O];81.0444:c([c])([C])c(=[N])[n];82.0471:c([C])([n])nc=[N];95.0607:c([C])(n[c][c][C])[n];109.0526:c1([C])n[c][c]c(=[N])n1;122.0704:c1([C])n[c]c([C])c(=[N])n1;123.0651:[c]([C])n[c]c([C][O])c=[N] 139.074561908 CNP0300516 C6H9N3O 54.0342:[C3H4N]+;63.9981:[C3H2N2-2H]+;79.0211:[C4H4N2-H]+;80.0238:[C4H4NO-2H]+;80.0497:[C5H5N]+H+;81.0166:[C4H4NO-H]+;81.0444:[C4H4N2]+H+;82.0471:[C3H5N3-H]+;95.0607:[C5H6N2]+H+;109.0526:[C5H5N3+H]+H+;122.0704:[C6H7N3]+H+;123.0651:[C6H8N2O-H]+ UHFFFAOYSA VUTBELPREDJDDH 241.5733004669152 54.0342_16.8;63.9981_57.1;79.0211_513.8;80.0238_23.7;80.0497_10.8;81.0166_28.5;81.0444_999.0;82.0471_17.4;95.0607_15.1;109.0526_37.1;122.0704_174.1;123.0651_19.4 12 20 239 239_CNP0300516 0.07676954097950249
0.6088707025940686 InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3,9H,4-5H2,1-2H3/p-1 460.0;1256.0;1156.0;1056.0;1044.0 2 79.0211:[C](=[C]C([C])=O)[C];80.0238:[C](=[C]C([C])=O)[C];81.0444:[C](=[C]C([C])=O)[C];82.0471:C(=[C])([C][C][C])[O-];122.0704:[C]1=[C]C([C]C([C])([C])[C]1)=O 139.07645317191 CNP0027697 C8H11O2- 79.0211:[C5H5O-2H]+;80.0238:[C5H5O-H]+;81.0444:[C5H5O]+;82.0471:[C5H6O]+;122.0704:[C8H11O-H]+ UHFFFAOYSA PQZVNKWTNLBLHJ 166.4338439715613 79.0211_513.8;80.0238_23.7;81.0444_999.0;82.0471_17.4;122.0704_174.1 5 20 239 239_CNP0027697 0.06478777977727256
1.0 InChI=1S/C10H14N2O2/c1-6-3-4-12(10(6)14)8-5-7(2)9(13)11-8/h3,7-8H,4-5H2,1-2H3,(H,11,13) 958.0;1058.0;1158.0;405.0;970.0;305.0;305.0;1904.0;1113.0;1477.0;753.0;1056.0;961.0;696.0;696.0 2 68.0489:[C]([C]=[C][C])[N];70.065:[C]([C]=[C][C])[N];71.0696:[C]([C]=[C][C])[N];95.0372:[C]1[C]=C([C])C([N]1)=O;95.049:[C]1([C])[C][C](N=[C]1)[N];98.0596:[C]1([C])[C][C]N=C1[O];99.0645:[C]1([C])[C][C]N=C1[O];105.0439:[C]1[C]=C([C])[C]N1[C][N];107.0494:[C]1([C])[C][C](N=[C]1)[N][C];119.0498:[C]([C])[N][C]1[C][C]([C])[C]=N1;122.0604:[C]1[C]=C([C])C(N1[C][C])=O;135.0437:[C]1[C]=C([C])C(N1[C]N=[C])=O;137.0598:[C]1[C]=C([C])C(N1[C]([C])[N])=O;154.0707:[C]1([C])[C][C](N=C1[O])N([C])[C]=O;164.0701:[C]1[C]=[C]C(N1[C]2[C][C]C(=N2)[O])=O 194.105527688 CNP0303296 C10H14N2O2 68.0489:[C4H6N]+;70.065:[C4H6N+H]+H+;71.0696:[C4H6N+2H]+H+;95.0372:[C5H6NO-H]+;95.049:[C5H6N2]+H+;98.0596:[C5H8NO]+;99.0645:[C5H8NO]+H+;105.0439:[C6H7N2-2H]+;107.0494:[C6H8N2-H]+;119.0498:[C7H9N2-2H]+;122.0604:[C7H9NO-H]+;135.0437:[C7H6N2O]+H+;137.0598:[C7H9N2O]+;154.0707:[C7H10N2O2]+;164.0701:[C8H8N2O2]+ UHFFFAOYSA ASTXJGGHDAJLLS 354.35728762458086 68.0489_38.4;70.065_395.2;71.0696_40.6;95.0372_38.4;95.049_51.6;98.0596_505.0;99.0645_61.5;105.0439_46.1;107.0494_59.3;119.0498_68.1;122.0604_219.6;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 15 35 153 153_CNP0303296 1.0
0.9367659944415788 InChI=1S/C10H14N2O2/c1-6-4-10(12-8(3)13)14-9(5-11)7(6)2/h6,10H,4H2,1-3H3,(H,12,13) 1068.0;1268.0;1421.0;1798.0;1001.0;1256.0;1056.0;1056.0;1798.0;753.0;653.0;1432.0;961.0;1061.0;796.0;696.0 2 68.0489:[C]([C])=N[C][C];70.065:[C]([C])=N[C][C];71.0696:[C]([C])[C][C][N];91.0542:[C]([C])([C])C([C])=[C][C];95.0372:[C]([C])=C(C#N)O[C];95.049:[C]([C])([C])C([C])=[C][O];98.0596:[C][C][C]N=C([C])[O];99.0645:[C][C][C]N=C([C])[O];107.0494:[C]([C])([C])C([C])=C([C])[O];120.0459:[C]1[C][C]OC(C#N)=C1[C];122.0604:[C]1[C][C]OC(C#N)=C1[C];124.1133:[C]([C])([C][C]N=[C][C])[C][C];135.0437:[C]1[C][C]([N])OC(C#N)=C1[C];137.0598:[C]1[C][C]([N])OC(C#N)=C1[C];154.0707:[C]([C])=C(C#N)O[C]N=C([C])[O];164.0701:[C]1[C][C](N=C([C])[O])OC(C#N)=[C]1 194.105527688 CNP0412162 C10H14N2O2 68.0489:[C4H5N]+H+;70.065:[C4H5N+2H]+H+;71.0696:[C4H7N+H]+H+;91.0542:[C7H9-2H]+;95.0372:[C5H4NO]+H+;95.049:[C6H9O-2H]+;98.0596:[C5H8NO]+;99.0645:[C5H8NO]+H+;107.0494:[C7H9O-2H]+;120.0459:[C7H7NO-H]+;122.0604:[C7H7NO]+H+;124.1133:[C8H12N+H]+H+;135.0437:[C7H7N2O]+;137.0598:[C7H7N2O+H]+H+;154.0707:[C7H8N2O2+H]+H+;164.0701:[C8H8N2O2]+ UHFFFAOYSA TZRJVOJBZVNRDG 331.9498569292611 68.0489_38.4;70.065_395.2;71.0696_40.6;91.0542_285.4;95.0372_38.4;95.049_51.6;98.0596_505.0;99.0645_61.5;107.0494_59.3;120.0459_38.4;122.0604_219.6;124.1133_40.6;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 16 35 153 153_CNP0412162 0.010289069967104221
0.9257187944677328 InChI=1S/C10H14N2O2/c1-5-3-4-11-9-7(6(2)13)10(14)12-8(5)9/h5,8,11H,3-4H2,1-2H3,(H,12,14) 1409.0;753.0;653.0;1492.0;1573.0;1044.0;1044.0;1520.0;1201.0;1001.0;796.0;696.0;796.0;696.0 2 68.0489:[C]([C])([C])[C][N];70.065:[C]([C][C][C])[N];71.0696:[C]([C][C][C])[N];95.0372:C([C])([C]=[C][N][C])=O;95.049:[C]1[C][C][C]([C][N]1)[N];98.0596:[C]([C])([C])[C]N=[C][O];99.0645:[C]([C])([C])[C]N=[C][O];119.0498:[C]1[C][C]([C])[C]([C][N]1)N=[C];120.0459:[C]([C])([C])[C]1[C]=[C]C(=N1)[O];122.0604:[C]([C])([C])[C]1[C]=[C]C(=N1)[O];135.0437:[C]1[C][C][C]2C(=[C]C(=N2)[O])[N]1;137.0598:[C]1[C][C][C]2C(=[C]C(=N2)[O])[N]1;154.0707:C([C])(C1=C([C]N=C1[O])[N][C])=O;164.0701:[C]1[C][C][C]2C(=C([C]=O)C(=N2)[O])[N]1 194.105527688 CNP0329734 C10H14N2O2 68.0489:[C4H7N-H]+;70.065:[C4H9N-H]+;71.0696:[C4H9N]+;95.0372:[C5H6NO-H]+;95.049:[C5H7N2]+;98.0596:[C5H8NO]+;99.0645:[C5H8NO]+H+;119.0498:[C7H9N2-2H]+;120.0459:[C7H8NO-2H]+;122.0604:[C7H8NO]+;135.0437:[C7H8N2O-H]+;137.0598:[C7H8N2O]+H+;154.0707:[C7H8N2O2+H]+H+;164.0701:[C8H8N2O2]+ UHFFFAOYSA DAMBAJDWLIFTNW 328.03520111068264 68.0489_38.4;70.065_395.2;71.0696_40.6;95.0372_38.4;95.049_51.6;98.0596_505.0;99.0645_61.5;119.0498_68.1;120.0459_38.4;122.0604_219.6;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 14 35 153 153_CNP0329734 0.010245832358992079
0.9236284615812486 InChI=1S/C10H14N2O2/c1-12-10(13)9-5-8(14-2)4-3-7(9)6-11/h3-5H,6,11H2,1-2H3,(H,12,13) 1224.0;1324.0;1529.0;1529.0;1684.0;1629.0;796.0;696.0;653.0;653.0;708.0;1061.0;1324.0;1529.0;348.0 2 68.0489:[c][c][c][C][N];70.065:[c][c][c][C][N];95.0372:[c]([C])[c]C(=N[C])[O];95.049:[c]([c][c][C])[c]O[C];98.0596:[c]([c][c][C][N])[c][O];99.0645:[c]([C][N])[c]C(=[N])[O];105.0439:[c]1[c][c][c][c]c1O[C];107.0494:[c]1[c][c][c][c]c1O[C];119.0498:[c]1[c]c([C])[c][c]c1O[C];120.0459:[c]1[c]c([C])[c][c]c1O[C];122.0604:[c]1[c]c([C][N])[c][c]c1[O];135.0437:[c]1[c][c]c([c]c1O[C])[C][O];137.0598:c([c])([C][N])c([c])C(=N[C])[O];154.0707:[c]([C][N])c([c][c]O[C])C(=[N])[O];164.0701:[c]1[c][c]c([c]c1O[C])C(=N[C])[O] 194.105527688 CNP0342696 C10H14N2O2 68.0489:[C4H6N]+;70.065:[C4H6N+H]+H+;95.0372:[C5H5NO]+;95.049:[C6H6O]+H+;98.0596:[C5H6NO+H]+H+;99.0645:[C4H5N2O+H]+H+;105.0439:[C7H6O-H]+;107.0494:[C7H6O]+H+;119.0498:[C8H7O]+;120.0459:[C8H7O]+H+;122.0604:[C7H7NO]+H+;135.0437:[C8H5O2+H]+H+;137.0598:[C7H10N2O-H]+;154.0707:[C7H9N2O2]+H+;164.0701:[C9H9NO2]+H+ UHFFFAOYSA KIPFMNAHRGYDMB 327.2944764187956 68.0489_38.4;70.065_395.2;95.0372_38.4;95.049_51.6;98.0596_505.0;99.0645_61.5;105.0439_46.1;107.0494_59.3;119.0498_68.1;120.0459_38.4;122.0604_219.6;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 15 35 153 153_CNP0342696 0.010766975406958552
0.8976814077352394 InChI=1S/C10H14N2O2/c11-6-7-12-10(13)14-8-9-4-2-1-3-5-9/h1-5H,6-8,11H2,(H,12,13) 1173.0;720.0;360.0;713.0;1584.0;613.0;708.0;360.0;1324.0;348.0;1073.0 2 71.0696:[C]([C][N])N=[C];91.0542:[c]1[c][c][c]c([c]1)[C];95.049:[c]([c])c([c][c])[C][O];99.0645:[C]([C][N])N=[C]O[C];107.0494:[c]1[c][c][c]c([c]1)[C][O];119.0498:[c]1[c][c][c]c([c]1)[C]O[C];120.0459:[c]1[c][c][c]c([c]1)[C]O[C];135.0437:[c]1[c][c][c]c([c]1)[C]O[C][O];137.0598:[c]1[c][c][c]c([c]1)[C]O[C][O];154.0707:[c]([c])[c][C]OC(=N[C][C][N])[O];164.0701:[c]1[c][c][c]c([c]1)[C]OC(=N[C])[O] 194.105527688 CNP0036736 C10H14N2O2 71.0696:[C3H6N2]+H+;91.0542:[C7H7]+;95.049:[C6H6O]+H+;99.0645:[C4H7N2O]+;107.0494:[C7H7O]+;119.0498:[C8H5O+H]+H+;120.0459:[C8H5O+2H]+H+;135.0437:[C8H8O2-H]+;137.0598:[C8H8O2]+H+;154.0707:[C7H11N2O2-H]+;164.0701:[C9H9NO2]+H+ UHFFFAOYSA QMMFTRJQCCVPCE 318.0999487960749 71.0696_40.6;91.0542_285.4;95.049_51.6;99.0645_61.5;107.0494_59.3;119.0498_68.1;120.0459_38.4;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 11 35 153 153_CNP0036736 0.010496967366266373
0.8802440270108572 InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14) 1773.0;448.0;348.0;1529.0;1529.0;448.0;1729.0;1529.0;1630.0;808.0;1191.0;2067.0;1630.0;1530.0;1529.0;305.0 2 68.0489:[c][c][c][c][n];71.0696:[C][C][C][N][C];95.0372:[c]1[c][c][c]nc1[O];95.049:[C]([C][C])C([c][c])=O;98.0596:[C]([C][C][N])C([c])=O;99.0645:[C]([C][C][N][C])[C]=O;105.0439:[C]([C][C])C([c][c][c])=O;107.0494:[C]([C][C])C([c][c][c])=O;119.0498:[C]([C][C])C(c([c][c])[c])=O;120.0459:[c]1[c]c([c]n[c]1)C([C])=O;122.0604:[c]1[c]c([c]nc1[O])[C][C];124.1133:[C]([C][C][N][C])[C][c][c][c];135.0437:[C]([C][C])C([c][c][c][c][O])=O;137.0598:[C]([C][C][N])C(c([c])[c][n])=O;154.0707:[C]([C][C][N])C([c][c]n[c][O])=O;164.0701:[C]([C][C])C(c1[c][c]c(n[c]1)[O])=O 194.105527688 CNP0068763 C10H14N2O2 68.0489:[C4H3N+2H]+H+;71.0696:[C4H10N-H]+;95.0372:[C5H4NO]+H+;95.049:[C6H6O]+H+;98.0596:[C5H7NO]+H+;99.0645:[C5H10NO-H]+;105.0439:[C7H7O-2H]+;107.0494:[C7H7O]+;119.0498:[C8H8O-H]+;120.0459:[C7H4NO+H]+H+;122.0604:[C7H6NO+H]+H+;124.1133:[C8H12N+H]+H+;135.0437:[C8H8O2-H]+;137.0598:[C7H9N2O]+;154.0707:[C7H9N2O2]+H+;164.0701:[C9H9NO2]+H+ UHFFFAOYSA UMLOUOBDBGOHHR 311.92088585930566 68.0489_38.4;71.0696_40.6;95.0372_38.4;95.049_51.6;98.0596_505.0;99.0645_61.5;105.0439_46.1;107.0494_59.3;119.0498_68.1;120.0459_38.4;122.0604_219.6;124.1133_40.6;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 16 35 153 153_CNP0068763 0.010154546682310011
0.8634263657221941 InChI=1S/C10H14N2O2/c11-9-7(4-8(13)10(9)14)6-2-1-3-12-5-6/h1-3,5,7-10,13-14H,4,11H2 1324.0;2020.0;2120.0;796.0;2120.0;1920.0;708.0;708.0;2120.0;1920.0;796.0;2022.0;1684.0;1729.0;1529.0;1325.0;796.0 2 68.0489:[c][c][c]n[c];70.065:[C]([C])([c])[C][N];71.0696:[C]([C])([c])[C][N];91.0542:[C]([C][O])([C][N])[O];95.0372:[c]([c])[C][C]([C][O])[N];95.049:[c]([c]n[c])[C][C][N];98.0596:[C]1[C][C][C]([C]1[N])[O];99.0645:[C]1[C][C][C]([C]1[N])[O];105.0439:c([c])([c]n[c])[C][C][N];107.0494:c([c])([c]n[c])[C][C][N];119.0498:[c]1[c][c]n[c]c1[C][C][N];120.0459:[c]([c][c])c([c])[C][C][C][O];122.0604:[c]([c])[C]1[C][C][C]([C]1[N])[O];135.0437:[c]([c])[c][C]1[C][C]([C]([C]1)[O])[O];137.0598:[c]([c])[c][C]1[C][C]([C]([C]1)[O])[O];154.0707:[c]([c][n])[C]1[C][C]([C]([C]1[N])[O])[O];164.0701:[c]1[c][c]n[c]c1[C][C][C]([C][O])[O] 194.105527688 CNP0010519 C10H14N2O2 68.0489:[C4H4N+H]+H+;70.065:[C4H6N+H]+H+;71.0696:[C4H6N+2H]+H+;91.0542:[C3H7NO2+H]+H+;95.0372:[C5H7NO-2H]+;95.049:[C5H6N2]+H+;98.0596:[C5H8NO]+;99.0645:[C5H8NO]+H+;105.0439:[C6H7N2-2H]+;107.0494:[C6H7N2]+;119.0498:[C7H8N2-H]+;120.0459:[C8H9O-H]+;122.0604:[C7H9NO-H]+;135.0437:[C8H9O2-2H]+;137.0598:[C8H9O2]+;154.0707:[C7H11N2O2-H]+;164.0701:[C9H11NO2-H]+ UHFFFAOYSA RZQIPGJIIMANGK 305.9614250208661 68.0489_38.4;70.065_395.2;71.0696_40.6;91.0542_285.4;95.0372_38.4;95.049_51.6;98.0596_505.0;99.0645_61.5;105.0439_46.1;107.0494_59.3;119.0498_68.1;120.0459_38.4;122.0604_219.6;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 17 35 153 153_CNP0010519 0.010076523328814327
0.849175874419517 InChI=1S/C10H14N2O2/c1-6(2)8-5-9(11-13)7(3)4-10(8)12-14/h4-6,12,14H,1-3H3 653.0;1546.0;653.0;1729.0;1646.0;1224.0;670.0;1324.0;1055.0;1224.0;1224.0;696.0 2 68.0489:[c]([C])[c][c][N];91.0542:[C]([C])([C])c([c])[c][c];95.0372:c([C])([c])c([c])N=O;98.0596:[C]([C])([C])[c][c][N][O];99.0645:[C]([C])([C])[c][c][N][O];120.0459:c1([C])[c][c][c][c]c1N=O;122.0604:c1([C])[c]c([c][c][c]1)[N][O];124.1133:[C]([C])([C])[c]c([c][c][C])[N];135.0437:c1([C])[c]c([c][c]c1N=O)[N];137.0598:c1([C])[c]c([c][c]c1[N])[N][O];154.0707:[C]([C])([C])c([c][c]N=O)[c][N][O];164.0701:c1([C])[c]c(c([c]c1N=O)[C])[N][O] 194.105527688 CNP0071063 C10H14N2O2 68.0489:[C4H4N+H]+H+;91.0542:[C7H9-2H]+;95.0372:[C5H5NO]+;98.0596:[C5H9NO-H]+;99.0645:[C5H9NO]+;120.0459:[C7H5NO]+H+;122.0604:[C7H7NO]+H+;124.1133:[C8H11N+2H]+H+;135.0437:[C7H5N2O+H]+H+;137.0598:[C7H7N2O+H]+H+;154.0707:[C7H10N2O2]+;164.0701:[C8H8N2O2]+ UHFFFAOYSA AVJYJQLVMNTLNZ 300.91165957553176 68.0489_38.4;91.0542_285.4;95.0372_38.4;98.0596_505.0;99.0645_61.5;120.0459_38.4;122.0604_219.6;124.1133_40.6;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 12 35 153 153_CNP0071063 0.010001417040369888
0.8449275875842638 InChI=1S/C10H14N2O2/c1-8-3-2-4-9(7-8)12-10(14)11-5-6-13/h2-4,7,13H,5-6H2,1H3,(H2,11,12,14) 961.0;1529.0;1729.0;1061.0;305.0;1837.0;653.0;853.0;1937.0;1672.0;1224.0;1772.0 2 68.0489:[c]([C])[c][c][N];70.065:[c]([C])[c][c][N];91.0542:[c]1[c][c][c][c]c1[C];95.0372:[c]([c])c([c])[N][C][O];98.0596:[c]([C])[c][c][N][C][O];99.0645:[c]([c])[N]C(=N[C])[O];120.0459:[c]1[c][c]c([c][c]1)[N][C][O];122.0604:[c]1[c][c]c([c][c]1)[N][C][O];135.0437:[c]1[c][c]c([c][c]1)[N]C(=[N])[O];137.0598:[c]1[c][c]c([c][c]1)[N]C(=[N])[O];154.0707:[c]([c])c([c])[N]C(=N[C][C][O])[O];164.0701:[c]([c][c][c][N]C(=N[C][C][O])[O])[c] 194.105527688 CNP0317553 C10H14N2O2 68.0489:[C4H5N]+H+;70.065:[C4H5N+2H]+H+;91.0542:[C7H7]+;95.0372:[C5H5NO]+;98.0596:[C5H6NO+H]+H+;99.0645:[C4H5N2O+H]+H+;120.0459:[C7H6NO]+;122.0604:[C7H6NO+H]+H+;135.0437:[C7H6N2O]+H+;137.0598:[C7H6N2O+2H]+H+;154.0707:[C7H10N2O2]+;164.0701:[C8H10N2O2-2H]+ UHFFFAOYSA BSLBCZANLQLZJR 299.4062481755402 68.0489_38.4;70.065_395.2;91.0542_285.4;95.0372_38.4;98.0596_505.0;99.0645_61.5;120.0459_38.4;122.0604_219.6;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 12 35 153 153_CNP0317553 0.010043119691905137
0.8145225323721855 InChI=1S/C10H14N2O2/c11-9-7(5-8(13)10(9)14)6-1-3-12-4-2-6/h1-4,7-10,13-14H,5,11H2 1324.0;2020.0;2120.0;796.0;2120.0;1920.0;708.0;708.0;2120.0;1920.0;796.0;2022.0;1684.0;1729.0;1529.0;796.0 2 68.0489:[c]([c])n[c][c];70.065:[C]([C])([c])[C][N];71.0696:[C]([C])([c])[C][N];91.0542:[C]([C][O])([C][N])[O];95.0372:[c]([c])[C][C]([C][O])[N];95.049:c([c])([c])[C][C][C][O];98.0596:[C]1[C][C][C]([C]1[N])[O];99.0645:[C]1[C][C][C]([C]1[N])[O];105.0439:[c]([c][c][C][C][N])n[c];107.0494:[c]([c][c][C][C][N])n[c];119.0498:[c]1[c]c([c][c]n1)[C][C][N];120.0459:[c][c]c([c][c])[C][C][C][O];122.0604:[c]([c])[C]1[C][C][C]([C]1[N])[O];135.0437:c([c])([c])[C]1[C][C]([C]([C]1)[O])[O];137.0598:c([c])([c])[C]1[C][C]([C]([C]1)[O])[O];164.0701:[c]1[c]c([c][c]n1)[C][C][C]([C][O])[O] 194.105527688 CNP0236384 C10H14N2O2 68.0489:[C4H4N+H]+H+;70.065:[C4H6N+H]+H+;71.0696:[C4H6N+2H]+H+;91.0542:[C3H7NO2+H]+H+;95.0372:[C5H7NO-2H]+;95.049:[C6H7O]+;98.0596:[C5H8NO]+;99.0645:[C5H8NO]+H+;105.0439:[C6H7N2-2H]+;107.0494:[C6H7N2]+;119.0498:[C7H8N2-H]+;120.0459:[C8H9O-H]+;122.0604:[C7H9NO-H]+;135.0437:[C8H9O2-2H]+;137.0598:[C8H9O2]+;164.0701:[C9H11NO2-H]+ UHFFFAOYSA RGDDBQYGGBJETM 288.6319952805125 68.0489_38.4;70.065_395.2;71.0696_40.6;91.0542_285.4;95.0372_38.4;95.049_51.6;98.0596_505.0;99.0645_61.5;105.0439_46.1;107.0494_59.3;119.0498_68.1;120.0459_38.4;122.0604_219.6;135.0437_263.5;137.0598_999.0;164.0701_153.7 16 35 153 153_CNP0236384 0.009804247371177516
0.8125099613013761 InChI=1S/C10H14N2O2/c1-8-2-4-9(5-3-8)12-10(14)11-6-7-13/h2-5,13H,6-7H2,1H3,(H2,11,12,14) 961.0;1629.0;1061.0;305.0;1837.0;653.0;853.0;2037.0;1684.0;1224.0;1772.0 2 68.0489:[c]([c])c([c])[N];91.0542:[c]1[c]c([C])[c][c][c]1;95.0372:[c]([c])c([c])[N][C][O];98.0596:[c]([c])c([c])[N][C][O];99.0645:[C][C]N=C([N][c])[O];120.0459:[c]1[c][c][c][c]c1[N][C][O];122.0604:[c]1[c][c][c][c]c1[N][C][O];135.0437:[c]1[c][c][c][c]c1[N]C(=[N])[O];137.0598:[c]1[c][c][c][c]c1[N]C(=[N])[O];154.0707:[c]([c])c([c])[N]C(=N[C][C][O])[O];164.0701:[c]([c][c])c([c])[N]C(=N[C][C][O])[O] 194.105527688 CNP0293021 C10H14N2O2 68.0489:[C4H4N+H]+H+;91.0542:[C7H7]+;95.0372:[C5H5NO]+;98.0596:[C5H5NO+2H]+H+;99.0645:[C4H5N2O+H]+H+;120.0459:[C7H6NO]+;122.0604:[C7H6NO+H]+H+;135.0437:[C7H6N2O]+H+;137.0598:[C7H6N2O+2H]+H+;154.0707:[C7H10N2O2]+;164.0701:[C8H10N2O2-2H]+ UHFFFAOYSA HZTORRYEIIINKK 287.9188260547088 68.0489_38.4;91.0542_285.4;95.0372_38.4;98.0596_505.0;99.0645_61.5;120.0459_38.4;122.0604_219.6;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 11 35 153 153_CNP0293021 0.009876173929990312
0.8113563398574303 InChI=1S/C10H14N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14) 1224.0;1324.0;696.0;1584.0;1784.0;2067.0;1772.0;1684.0;1584.0;1529.0;1584.0;1324.0;348.0 2 68.0489:[c]([c])[c][C][N];70.065:[c]([c])[c][C][N];91.0542:[c]1[c][c][c][c]c1[C];95.0372:[c]([c])[C][C]([C]=O)[N];98.0596:[c]([c])[C][C]([C]=O)[N];99.0645:[c]([c])[C][C]([C][O])[N];107.0494:[c]([c][c][C][N])[C][C][N];120.0459:[c]([c])c([c])[C][C]([C]=O)[N];122.0604:[c]([c])c([c])[C][C]([C]=O)[N];135.0437:[c]([c][c])c([c])[C][C]C(=O)[O];137.0598:[c]([c][c][C][N])[C][C]([C]=O)[N];154.0707:[c]([c][c][C][N])[C][C](C(=O)[O])[N];164.0701:[c]1[c][c][c][c]c1[C][C](C(=O)[O])[N] 194.105527688 CNP0225493 C10H14N2O2 68.0489:[C4H6N]+;70.065:[C4H6N+H]+H+;91.0542:[C7H6]+H+;95.0372:[C5H5NO]+;98.0596:[C5H5NO+2H]+H+;99.0645:[C5H7NO+H]+H+;107.0494:[C6H9N2-2H]+;120.0459:[C7H7NO-H]+;122.0604:[C7H7NO]+H+;135.0437:[C8H7O2]+;137.0598:[C7H9N2O]+;154.0707:[C7H11N2O2-H]+;164.0701:[C9H9NO2]+H+ UHFFFAOYSA YBVDQQQEPCEKPR 287.5100318888866 68.0489_38.4;70.065_395.2;91.0542_285.4;95.0372_38.4;98.0596_505.0;99.0645_61.5;107.0494_59.3;120.0459_38.4;122.0604_219.6;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 13 35 153 153_CNP0225493 0.010400740610202413
0.8079822000714613 InChI=1S/C10H14N2O2/c1-14-10(13)12-7-6-8-4-2-3-5-9(8)11/h2-5H,6-7,11H2,1H3,(H,12,13) 1224.0;1629.0;1729.0;753.0;1584.0;1837.0;1684.0;1784.0;1937.0;2037.0;1684.0;1584.0;1684.0;1584.0;1324.0;665.0 2 68.0489:[c]([c])[c][c][N];70.065:[C][C][c][c][N];71.0696:[C][C][c][c][N];91.0542:[c]1[c][c]c([C])[c][c]1;95.0372:[C]([C][c][c])N=[C][O];95.049:[C]([C]c([c])[c][N])[N];98.0596:[C]([C][c])N=[C]O[C];99.0645:[C]([C][c])N=[C]O[C];107.0494:[c]([c])c([c][C][C][N])[N];119.0498:[c]([c])c(c([c])[C][C][N])[N];120.0459:[c][c][c][c][C][C]N=[C][O];122.0604:[c]([c])[c][C][C]N=[C]O[C];135.0437:[c]([c])c([c][C][C]N=[C][O])[N];137.0598:[c]([c])c([c][C][C]N=[C][O])[N];154.0707:[C]([C]c([c])[c][N])N=C([O])O[C];164.0701:[c]1[c][c]c([C][C]N=C([O])[O])[c][c]1 194.105527688 CNP0030218 C10H14N2O2 68.0489:[C4H5N]+H+;70.065:[C4H6N+H]+H+;71.0696:[C4H6N+2H]+H+;91.0542:[C7H5+H]+H+;95.0372:[C5H5NO]+;95.049:[C5H7N2]+;98.0596:[C5H6NO+H]+H+;99.0645:[C5H6NO+2H]+H+;107.0494:[C6H8N2-H]+;119.0498:[C7H9N2-2H]+;120.0459:[C7H7NO-H]+;122.0604:[C7H8NO]+;135.0437:[C7H8N2O-H]+;137.0598:[C7H8N2O]+H+;154.0707:[C7H11N2O2-H]+;164.0701:[C9H9NO2]+H+ UHFFFAOYSA ZKPYWAGBSUPMOR 286.31438086626446 68.0489_38.4;70.065_395.2;71.0696_40.6;91.0542_285.4;95.0372_38.4;95.049_51.6;98.0596_505.0;99.0645_61.5;107.0494_59.3;119.0498_68.1;120.0459_38.4;122.0604_219.6;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 16 35 153 153_CNP0030218 0.011574957214757087
0.8037527804120178 InChI=1S/C10H14N2O2/c1-6(13)9(12-14)8-7(4-5-11)10(8,2)3/h7-8,14H,4H2,1-3H3 1144.0;1409.0;1018.0;796.0;696.0;1044.0;1044.0;796.0;696.0 2 68.0489:C([C][C][C])#N;98.0596:[C]([C][C]([C])[C])=N[O];99.0645:[C]([C][C]([C])[C])=N[O];120.0459:C([C][C][C][C]C([C])=O)#N;122.0604:C([C])(C([C][C]([C])[C])=[N])=O;135.0437:C([C][C]1[C]([C]=N[O])[C]1[C])#N;137.0598:C([C][C]1[C]([C]=N[O])[C]1[C])#N;154.0707:C([C][C][C]C(C([C])=O)=N[O])#N;164.0701:C([C][C]1[C](C([C]=O)=N[O])[C]1[C])#N 194.105527688 CNP0371657 C10H14N2O2 68.0489:[C4H4N+H]+H+;98.0596:[C5H8NO]+;99.0645:[C5H8NO]+H+;120.0459:[C7H7NO-H]+;122.0604:[C7H9NO-H]+;135.0437:[C7H8N2O-H]+;137.0598:[C7H8N2O]+H+;154.0707:[C7H8N2O2+H]+H+;164.0701:[C8H8N2O2]+ UHFFFAOYSA JHPAYJKVOPFBFW 284.815655187518 68.0489_38.4;98.0596_505.0;99.0645_61.5;120.0459_38.4;122.0604_219.6;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 9 35 153 153_CNP0371657 0.009486012220602875
0.7852399177402531 InChI=1S/C8H11N5O/c1-11-4-12(2)6-5(11)7(14)13(3)8(9)10-6/h4H,1-3H3,(H-,9,10,14)/p+1 1979.0;1226.0;958.0;653.0;1530.0;1553.0;1353.0;1366.0;1158.0;958.0;1115.0;610.0;710.0 2 68.0489:[c]([c])n([C])[c];71.0696:[n+]([C])[c]n[C];95.0372:c1([c][n+][c]n1[C])[n-];95.049:[c]1[c][n+]([C])[c]n1[C];99.0645:c([c][n+][C])(n[C])=O;105.0439:[c]1c([c])[n+]([C])[c]n1[C];107.0494:[c]1c([c])[n+]([C])[c]n1[C];119.0498:c1([c][n+]([C])[c]n1[C])[n-][c];120.0459:c1([c][n+][c]n1[C])[n-]c=[N+];122.0604:c1([c][n+][c]n1[C])[n-]c=[N+];135.0437:[c]1c(c(n[C])=O)[n+][c]n1[C];137.0598:c1(c(c=O)[n+]([C])[c]n1[C])[n-];164.0701:c1(c(c=O)[n+]([C])[c]n1[C])[n-]c=[N+] 194.10363642409 CNP0436712 C8H12N5O+ 68.0489:[C4H4N+H]+H+;71.0696:[C3H7N2]+;95.0372:[C4H4N3]+H+;95.049:[C5H7N2]+;99.0645:[C4H6N2O]+H+;105.0439:[C6H7N2-2H]+;107.0494:[C6H7N2]+;119.0498:[C6H6N3-H]+;120.0459:[C5H6N4-2H]+;122.0604:[C5H6N4]+;135.0437:[C6H7N3O-2H]+;137.0598:[C6H7N3O]+;164.0701:[C7H9N4O-H]+ UHFFFAOYSA ZTKIMGBFFFLQEB 278.2554873849851 68.0489_38.4;71.0696_40.6;95.0372_38.4;95.049_51.6;99.0645_61.5;105.0439_46.1;107.0494_59.3;119.0498_68.1;120.0459_38.4;122.0604_219.6;135.0437_263.5;137.0598_999.0;164.0701_153.7 13 35 153 153_CNP0436712 0.009422766032583343
0.784520646017409 InChI=1S/C10H14N2O2/c1-11-4-7-3-9(10(13)14)12(2)6-8(7)5-11/h4-5,9H,3,6H2,1-2H3,(H,13,14) 1144.0;1044.0;1144.0;1256.0;1056.0;1156.0;1158.0;958.0;1158.0;1684.0;1584.0;1936.0;1836.0;1630.0;610.0 2 68.0489:[C]([C])N([C])[C];70.065:[C]([C])N([C])[C];71.0696:[C]([C])N([C])[C];95.0372:[C]([C])([C]=O)N([C])[C];98.0596:[C]([C])([C]=O)N([C])[C];99.0645:[C]([C])([C]=O)N([C])[C];105.0439:[c]1[c]n[c]c1[C][N][C];107.0494:[c]1[c]n[c]c1[C][N][C];119.0498:c1([C])[c]n[c]c1[C][N][C];120.0459:[c]1[C][C]([C]=O)N([C])[C][c]1;122.0604:[c]1[C][C]([C]=O)N([C])[C][c]1;135.0437:c([C][C]C(=O)[O])([c])c([c])[C];137.0598:c([C][C]C(=O)[O])([c])c([c])[C];154.0707:[c]([C][C](C(=O)[O])[N][C])[c]n[C];164.0701:c12[C][C](C(=O)[O])[N][C]c2[c]n[c]1 194.105527688 CNP0139877 C10H14N2O2 68.0489:[C4H7N-H]+;70.065:[C4H7N]+H+;71.0696:[C4H7N+H]+H+;95.0372:[C5H7NO-2H]+;98.0596:[C5H7NO]+H+;99.0645:[C5H7NO+H]+H+;105.0439:[C6H7N2-2H]+;107.0494:[C6H7N2]+;119.0498:[C7H9N2-2H]+;120.0459:[C7H7NO-H]+;122.0604:[C7H7NO]+H+;135.0437:[C8H8O2-H]+;137.0598:[C8H8O2]+H+;154.0707:[C7H11N2O2-H]+;164.0701:[C8H8N2O2]+ UHFFFAOYSA NUBPIFSQEQONPA 278.000608208213 68.0489_38.4;70.065_395.2;71.0696_40.6;95.0372_38.4;98.0596_505.0;99.0645_61.5;105.0439_46.1;107.0494_59.3;119.0498_68.1;120.0459_38.4;122.0604_219.6;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 15 35 153 153_CNP0139877 0.009523017958526211
0.7687243744252926 InChI=1S/C10H14N2O2/c1-6-7(2)12-10(8(3)11-6)5-14-9(4)13/h5H2,1-4H3 1224.0;1324.0;1786.0;808.0;1573.0;708.0;1686.0;796.0;696.0;1673.0;696.0;808.0 2 68.0489:[c]([C])n[c][C];70.065:[c]([C])n[c][C];95.049:c([C])([c]n[c][C])[n];99.0645:c([C])(c([C][O])[n])[n];105.0439:c1([C])[c]nc([C])[c]n1;107.0494:c1([C])[c]nc([C])[c]n1;119.0498:c1([C])[c]nc([C])c([C])n1;124.1133:[c]([C])c([C])nc([C])[c][C];135.0437:c1([C])[c]nc([C])c([C][O])n1;137.0598:c1([C])[c]nc([C])c([C][O])n1;154.0707:c([C])(c([C]OC([C])=O)[n])n[c];164.0701:[c]1[c]nc([C])c([C]OC([C])=O)n1 194.105527688 CNP0071673 C10H14N2O2 68.0489:[C4H6N]+;70.065:[C4H6N+H]+H+;95.049:[C5H6N2]+H+;99.0645:[C4H5N2O+H]+H+;105.0439:[C6H6N2-H]+;107.0494:[C6H6N2]+H+;119.0498:[C7H8N2-H]+;124.1133:[C8H11N+2H]+H+;135.0437:[C7H8N2O-H]+;137.0598:[C7H8N2O]+H+;154.0707:[C7H8N2O2+H]+H+;164.0701:[C8H8N2O2]+ UHFFFAOYSA ANFZDGQJMXVAEI 272.4030842522494 68.0489_38.4;70.065_395.2;95.049_51.6;99.0645_61.5;105.0439_46.1;107.0494_59.3;119.0498_68.1;124.1133_40.6;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 12 35 153 153_CNP0071673 0.009367606709026716
0.7595728841745202 InChI=1S/C10H14N2O2/c1-8(12(2)11-14)10(13)9-6-4-3-5-7-9/h3-8,10,13H,1-2H3 653.0;955.0;808.0;1572.0;1784.0;1584.0;1487.0;708.0;348.0;1324.0;653.0;753.0 2 71.0696:[C]([C])N([C])[N];91.0542:[c]1[c][c][c]c([c]1)[C];95.049:[c]([c])c([c][c])[C][O];98.0596:[C]([C])([C]([c])[O])[N][C];99.0645:[C]([C])([C])N([C])N=O;107.0494:[c]1[c][c][c]c([c]1)[C][O];119.0498:[c]1[c][c][c]c([c]1)[C]([C])[O];120.0459:[c]1[c][c][c]c([c]1)[C]([C])[O];135.0437:[c]([c])[c][C][C]([C])N([C])N=O;137.0598:[c]([c])[c][C][C]([C])N([C])N=O;154.0707:[c]([c])[c][C]([C]([C])N([C])N=O)[O];164.0701:[c]1[c][c][c]c([c]1)[C]([C][N]N=O)[O] 194.105527688 CNP0396248 C10H14N2O2 71.0696:[C3H7N2]+;91.0542:[C7H5+H]+H+;95.049:[C6H6O]+H+;98.0596:[C5H9NO-H]+;99.0645:[C4H6N2O]+H+;107.0494:[C7H7O]+;119.0498:[C8H8O-H]+;120.0459:[C8H8O]+;135.0437:[C7H9N2O-2H]+;137.0598:[C7H9N2O]+;154.0707:[C7H11N2O2-H]+;164.0701:[C8H8N2O2]+ UHFFFAOYSA ZVTOLKAVCZXHFM 269.1601869892629 71.0696_40.6;91.0542_285.4;95.049_51.6;98.0596_505.0;99.0645_61.5;107.0494_59.3;119.0498_68.1;120.0459_38.4;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 12 35 153 153_CNP0396248 0.009923670756981619
0.7543314620330601 InChI=1S/C10H14N2O2/c1-2-14-10(13)5-7-3-4-8(11)6-9(7)12/h3-4,6H,2,5,11-12H2,1H3 1224.0;1772.0;1324.0;1584.0;1224.0;1784.0;348.0;1684.0;1584.0;1629.0;1529.0;1572.0;460.0 2 68.0489:[c]([c])c([c])[N];70.065:c([c])([C])[c][N];71.0696:[c]([c][c][N])[N];95.0372:c([c])([C][C]=O)[c][N];95.049:[c]([c])c([c][c][N])[N];98.0596:c([c])([C][C]=O)[c][N];107.0494:[c]1[c][c]c([c]c1[N])[N];120.0459:[c][c]c([C][C]=O)c([c])[N];122.0604:[c][c]c([C][C]=O)c([c])[N];135.0437:[C]([C])OC([C]c([c])[c][c])=O;137.0598:[C]([C])OC([C]c([c])[c][c])=O;154.0707:[c]([C]C(=O)O[C])c([c][c][N])[N];164.0701:[c]1[c]c([C]C(=O)[O])c([c]c1[N])[N] 194.105527688 CNP0067477 C10H14N2O2 68.0489:[C4H5N]+H+;70.065:[C4H5N+2H]+H+;71.0696:[C3H5N2+H]+H+;95.0372:[C5H5NO]+;95.049:[C5H7N2]+;98.0596:[C5H5NO+2H]+H+;107.0494:[C6H7N2]+;120.0459:[C7H7NO-H]+;122.0604:[C7H7NO]+H+;135.0437:[C8H8O2-H]+;137.0598:[C8H8O2]+H+;154.0707:[C7H9N2O2]+H+;164.0701:[C8H9N2O2-H]+ UHFFFAOYSA FGLBFRCLOKRWGU 267.3028508559197 68.0489_38.4;70.065_395.2;71.0696_40.6;95.0372_38.4;95.049_51.6;98.0596_505.0;107.0494_59.3;120.0459_38.4;122.0604_219.6;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 13 35 153 153_CNP0067477 0.009559460204471714
0.7432615658292315 InChI=1S/C10H14N2O2/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14) 1224.0;1672.0;1772.0;753.0;1684.0;1672.0;1684.0;1784.0;1772.0;1784.0;1584.0;1629.0;1529.0;1324.0;1529.0 2 68.0489:[c]([c])[c][c][N];70.065:[C][C][c][c][N];71.0696:[C][C][c][c][N];91.0542:[c]1[c][c]c([C])[c][c]1;95.0372:[C]([C][c])[C]([C]=O)[N];95.049:[C]([C][c][c][N])[C][N];98.0596:[C]([C][c])[C]([C]=O)[N];99.0645:[C]([C][c])[C]([C]=O)[N];107.0494:[C]([C]c([c])[c][N])[C][N];120.0459:[c]([c])[c][C][C][C]([C]=O)[N];122.0604:[c]([c])[c][C][C][C]([C]=O)[N];135.0437:[c][c][c][c][C][C][C]C(=O)[O];137.0598:[c][c][c][c][C][C][C]C(=O)[O];154.0707:[C]([C]c([c])[c][N])[C](C(=O)[O])[N];164.0701:[c]([c])[c]c([c])[C][C][C](C(=O)[O])[N] 194.105527688 CNP0183073 C10H14N2O2 68.0489:[C4H5N]+H+;70.065:[C4H6N+H]+H+;71.0696:[C4H6N+2H]+H+;91.0542:[C7H5+H]+H+;95.0372:[C5H6NO-H]+;95.049:[C5H8N2-H]+;98.0596:[C5H6NO+H]+H+;99.0645:[C5H6NO+2H]+H+;107.0494:[C6H9N2-2H]+;120.0459:[C7H8NO-2H]+;122.0604:[C7H8NO]+;135.0437:[C8H8O2-H]+;137.0598:[C8H8O2]+H+;154.0707:[C7H11N2O2-H]+;164.0701:[C9H10NO2]+ UHFFFAOYSA HUVMWNQIWCGVIC 263.38015246284533 68.0489_38.4;70.065_395.2;71.0696_40.6;91.0542_285.4;95.0372_38.4;95.049_51.6;98.0596_505.0;99.0645_61.5;107.0494_59.3;120.0459_38.4;122.0604_219.6;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 15 35 153 153_CNP0183073 0.00966546017590789
0.7313986806778074 InChI=1S/C10H14N2O2/c1-11-10(13)9(12-14)7-8-5-3-2-4-6-8/h2-6,9,12,14H,7H2,1H3,(H,11,13) 1629.0;348.0;1729.0;1646.0;1529.0;1446.0;570.0;1324.0;613.0 2 91.0542:[c]1[c][c][c]c([c]1)[C];95.0372:[c][C][C]C(=N[C])[O];98.0596:[c][C][C]C(=N[C])[O];99.0645:[C]([C])(C(=N[C])[O])[N];122.0604:[c]([c])[c][C][C]C(=N[C])[O];135.0437:[c]([c])[c][C][C](C(=N[C])[O])[N];137.0598:[c]([c])[c][C][C](C(=N[C])[O])[N];154.0707:[c]([c])[c][C][C](C(=N[C])[O])[N][O];164.0701:[c]1[c][c][c]c([c]1)[C][C]([C][O])[N][O] 194.105527688 CNP0244726 C10H14N2O2 91.0542:[C7H7]+;95.0372:[C5H7NO-2H]+;98.0596:[C5H7NO]+H+;99.0645:[C4H7N2O]+;122.0604:[C7H9NO-H]+;135.0437:[C7H9N2O-2H]+;137.0598:[C7H9N2O]+;154.0707:[C7H11N2O2-H]+;164.0701:[C9H10NO2]+ UHFFFAOYSA UZCVQXYUBVJSKJ 259.1764526571848 91.0542_285.4;95.0372_38.4;98.0596_505.0;99.0645_61.5;122.0604_219.6;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 9 35 153 153_CNP0244726 0.010121581776975684
0.7305060081630511 InChI=1S/C10H14N2O2/c1-2-9-7(5-14-10(9)13)3-8-4-11-6-12-8/h4,6-7,9H,2-3,5H2,1H3,(H,11,12) 1574.0;1774.0;1773.0;2022.0;696.0;1056.0;1056.0;1244.0;796.0;808.0;448.0;1244.0 2 68.0489:c([C])([c])n[c];70.065:c([C])([c])n[c];71.0696:[c]([C])n[c][n];95.049:[C][C]c1[c]n[c]n1;105.0439:[C]([C]c1[c]n[c]n1)[C];107.0494:[C]([C]c1[c]n[c]n1)[C];119.0498:[C]([C]c1[c]n[c]n1)[C][C];124.1133:[C]([C])[C][C][C]c([c])n[c];135.0437:[C]([C]c1[c]n[c]n1)[C][C]=O;137.0598:[C]([C]c1[c]n[c]n1)([C][O])[C];154.0707:[C]([C]c1[c]n[c]n1)[C]O[C]=O;164.0701:[C]1([C]c2[c]n[c]n2)[C]OC([C]1)=O 194.105527688 CNP0258742 C10H14N2O2 68.0489:[C4H5N]+H+;70.065:[C4H5N+2H]+H+;71.0696:[C3H4N2+2H]+H+;95.049:[C5H6N2]+H+;105.0439:[C6H7N2-2H]+;107.0494:[C6H8N2-H]+;119.0498:[C7H9N2-2H]+;124.1133:[C8H12N+H]+H+;135.0437:[C7H7N2O]+;137.0598:[C7H9N2O]+;154.0707:[C7H8N2O2+H]+H+;164.0701:[C8H9N2O2-H]+ UHFFFAOYSA QVRFSYRSSMDRPS 258.8601276461187 68.0489_38.4;70.065_395.2;71.0696_40.6;95.049_51.6;105.0439_46.1;107.0494_59.3;119.0498_68.1;124.1133_40.6;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 12 35 153 153_CNP0258742 0.009175134672239484
0.7234256964225948 InChI=1S/C10H14N2O2/c13-9-6-7-12(10(14)11-9)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,11,13,14) 1349.0;1306.0;1449.0;1406.0;653.0;1349.0;1056.0;1256.0;1306.0;1406.0;796.0;1814.0 2 68.0489:[c]([c])n[C][C];70.065:[C]([C])[C]([C])[n];71.0696:[C]([C])[C]([C])[n];95.0372:[c]([c])n([C][C])c=O;98.0596:[C]([C])[C]([C])nc=O;99.0645:[C]([C])[C]([C])nc=O;122.0604:[C]([C])[C]([C])n([c][c])c=O;124.1133:[C]1[C][C][C][C]([C]1)n[c][c];135.0437:[C]([C])[C]n1[c][c][c]nc1=O;137.0598:[C]([C])[C]n1[c][c][c]nc1=O;154.0707:[C]([C])[C]n1[c][c]c(nc1=O)[O];164.0701:[C]([C])[C]([C][C])n([c][c][c][O])c=O 194.105527688 CNP0125264 C10H14N2O2 68.0489:[C4H5N]+H+;70.065:[C4H7N]+H+;71.0696:[C4H7N+H]+H+;95.0372:[C5H5NO]+;98.0596:[C5H7NO]+H+;99.0645:[C5H7NO+H]+H+;122.0604:[C7H9NO-H]+;124.1133:[C8H13N]+H+;135.0437:[C7H6N2O]+H+;137.0598:[C7H6N2O+2H]+H+;154.0707:[C7H8N2O2+H]+H+;164.0701:[C9H12NO2-2H]+ UHFFFAOYSA SYRKUUKGYSRJPB 256.3511675822341 68.0489_38.4;70.065_395.2;71.0696_40.6;95.0372_38.4;98.0596_505.0;99.0645_61.5;122.0604_219.6;124.1133_40.6;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 12 35 153 153_CNP0125264 0.009102707271432989
0.6840569108224094 InChI=1S/C10H14N2O2/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h6-7H,1-5H2,(H2,11,12,13,14) 1757.0;1406.0;1061.0;1306.0;1056.0;1614.0;1256.0;1506.0;796.0;1814.0;1814.0 2 68.0489:[C]([C])[C]=[C][N];95.0372:[C]([C])[C]=[C]C(=[N])[O];95.049:[C]([C])[C][C]=[C][C][O];98.0596:[C]([C])[C]=[C]C(=[N])[O];107.0494:[C]([C])[C]([C])[C]=[C][C][O];122.0604:[C]([C])[C]([C])[C]=[C]C(=[N])[O];124.1133:[C]1[C][C][C][C]([C]1)[C]=[C][N];135.0437:[C]([C])[C][C]=C1[C]=NC(=N1)[O];137.0598:[C]([C])[C][C]=C1[C]=NC(=N1)[O];154.0707:[C]([C])[C][C]=C1C(=NC(=N1)[O])[O];164.0701:[C]([C])[C]([C][C])[C]=[C]C(=N[C][O])[O] 194.105527688 CNP0250730 C10H14N2O2 68.0489:[C4H4N+H]+H+;95.0372:[C5H5NO]+;95.049:[C6H7O]+;98.0596:[C5H5NO+2H]+H+;107.0494:[C7H9O-2H]+;122.0604:[C7H9NO-H]+;124.1133:[C8H12N+H]+H+;135.0437:[C7H6N2O]+H+;137.0598:[C7H6N2O+2H]+H+;154.0707:[C7H8N2O2+H]+H+;164.0701:[C9H12NO2-2H]+ UHFFFAOYSA CONDDCCDTHKSBC 242.4005514998788 68.0489_38.4;95.0372_38.4;95.049_51.6;98.0596_505.0;107.0494_59.3;122.0604_219.6;124.1133_40.6;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 11 35 153 153_CNP0250730 0.008930523209405187
0.6483735185970397 InChI=1S/C10H14N2O2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h7-8H,1-6H2 753.0;653.0;753.0;1496.0;610.0;1396.0;710.0;753.0;1549.0 2 68.0489:[C]1[C][C][N][C]1;70.065:[C]1[C][C][N][C]1;71.0696:[C]1[C][C][N][C]1;98.0596:[C]1[C][C][N][C]1[C]=O;99.0645:[C]1[C][C][N][C]1[C]=O;135.0437:[C]1[C][C]N2[C]1C([N][C][C]2)=O;137.0598:[C]1[C][C]N2[C]1C([N][C][C]2)=O;154.0707:[C]1[C][C]N2[C]1C([N][C]C2=O)=O;164.0701:[C]([C])[C]1C(N([C])[C]([C])C([N]1)=O)=O 194.105527688 CNP0244435 C10H14N2O2 68.0489:[C4H7N-H]+;70.065:[C4H7N]+H+;71.0696:[C4H7N+H]+H+;98.0596:[C5H7NO]+H+;99.0645:[C5H7NO+H]+H+;135.0437:[C7H8N2O-H]+;137.0598:[C7H8N2O]+H+;154.0707:[C7H8N2O2+H]+H+;164.0701:[C8H10N2O2-2H]+ UHFFFAOYSA BKASXWPLSXFART 229.75588141765277 68.0489_38.4;70.065_395.2;71.0696_40.6;98.0596_505.0;99.0645_61.5;135.0437_263.5;137.0598_999.0;154.0707_60.4;164.0701_153.7 9 35 153 153_CNP0244435 0.008662212695868933
1.0 InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12) 305.0;808.0;1224.0;665.0;1324.0 2 70.0651:[C]([C])N=[C][C];98.0594:[C]([C][c])N=C([C])[O];119.0462:[c]1[c]c([C][C])[c]c([c]1)[O];136.0759:[c][c]c([C][C]N=C([C])[O])[c];137.0599:[c]1[c]c([C][C])[c]c(c1[O])[O] 195.089543276 CNP0164999 C10H13NO3 70.0651:[C4H6N+H]+H+;98.0594:[C5H8NO]+;119.0462:[C8H7O]+;136.0759:[C8H11NO-H]+;137.0599:[C8H9O2]+ UHFFFAOYSA OFSAJYZMIPNPHE 218.74876736013616 70.0651_152.0;98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 5 21 27 27_CNP0164999 1.0
0.9783850940163372 InChI=1S/C10H13NO3/c1-3-14-8-4-5-9(10(13)6-8)11-7(2)12/h4-6,13H,3H2,1-2H3,(H,11,12) 305.0;1324.0;665.0;920.0 2 98.0594:[c]([c])[c]N=C([C])[O];119.0462:[C]([C])Oc1[c][c][c][c][c]1;136.0759:[c]1[c][c][c]c(c1N=[C][C])[O];137.0599:[C]([C])Oc1[c][c][c]c([c]1)[O] 195.089543276 CNP0159837 C10H13NO3 98.0594:[C5H6NO+H]+H+;119.0462:[C8H7O]+;136.0759:[C8H7NO+2H]+H+;137.0599:[C8H9O2]+ UHFFFAOYSA CFLMLQJYYALAPD 214.02053331960468 98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 4 21 27 27_CNP0159837 0.007308259825446528
0.96272186600067 InChI=1S/C10H13NO3/c1-7(11-12)4-8-2-3-9-10(5-8)14-6-13-9/h2-3,5,7,11-12H,4,6H2,1H3 448.0;1546.0;1168.0;1324.0;1068.0;1168.0 2 70.0651:[C]([C])([C][c])[N];91.0538:[c]1[c]c([C])[c][c][c]1;98.0594:[C]([C])([C][c][c])[N][O];119.0462:[c]1[c]c([C])[c]c([c]1)O[C];136.0759:[c]1[c]c([C][C][N][O])[c][c][c]1;137.0599:[c]1[c]c([C])[c]c2c1O[C]O2 195.089543276 CNP0348518 C10H13NO3 70.0651:[C4H6N+H]+H+;91.0538:[C7H5+H]+H+;98.0594:[C5H9NO-H]+;119.0462:[C8H7O]+;136.0759:[C8H8NO+H]+H+;137.0599:[C8H7O2+H]+H+ UHFFFAOYSA FNDCTJYFKOQGTL 210.59422149829675 70.0651_152.0;91.0538_430.0;98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 6 21 27 27_CNP0348518 0.007281395579008514
0.9390554280849654 InChI=1S/C10H13NO3/c1-7(12)11-9-5-8(6-14-2)3-4-10(9)13/h3-5,13H,6H2,1-2H3,(H,11,12) 305.0;1772.0;665.0;1584.0 2 98.0594:C([C])(=N[c][c][c])[O];119.0462:[c]1[c]c([c][c][c]1)[C]O[C];136.0759:[C]([C])=N[c][c]c([c])[C]O[C];137.0599:[c]1[c]c([c][c]c1[O])[C]O[C] 195.089543276 CNP0351018 C10H13NO3 98.0594:[C5H5NO+2H]+H+;119.0462:[C8H7O]+;136.0759:[C8H9NO]+H+;137.0599:[C8H9O2]+ UHFFFAOYSA KYIFKTLQOTZUGR 205.4172173764312 98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 4 21 27 27_CNP0351018 0.007178375468638242
0.9175135006467467 InChI=1S/C10H13NO3/c1-14-10(12)9(11-13)7-8-5-3-2-4-6-8/h2-6,9,11,13H,7H2,1H3 1529.0;348.0;1572.0;348.0;348.0 2 91.0538:[c]1[c][c][c]c([c]1)[C];98.0594:[c]([c])[c][C][C][N][O];119.0462:[C]([C])(C(=O)O[C])[N][O];136.0759:[c]1[c][c][c]c([c]1)[C][C][N][O];137.0599:[c]([c])c([c])[C][C]C(=O)O[C] 195.089543276 CNP0292156 C10H13NO3 91.0538:[C7H7]+;98.0594:[C5H7NO]+H+;119.0462:[C4H8NO3]+H+;136.0759:[C8H10NO]+;137.0599:[C8H9O2]+ UHFFFAOYSA XWTLLHXUXQIOAT 200.70494730275936 91.0538_430.0;98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 5 21 27 27_CNP0292156 0.0071951197244787685
0.9063597546824758 InChI=1S/C10H13NO3/c1-13-9-4-3-8(5-6-11-12)7-10(9)14-2/h3-4,6-7,12H,5H2,1-2H3 348.0;1324.0;708.0;1546.0 2 98.0594:[C]([C]c([c])[c])=N[O];119.0462:[c]1[c]c([C])[c]c([c]1)O[C];136.0759:[c][c]c([C][C]=[N])[c][c]O[C];137.0599:[c]1[c][c][c]c(c1O[C])O[C] 195.089543276 CNP0350734 C10H13NO3 98.0594:[C5H6NO+H]+H+;119.0462:[C8H7O]+;136.0759:[C8H8NO+H]+H+;137.0599:[C8H9O2]+ UHFFFAOYSA RQXFLFFDJXYVIK 198.26507912162697 98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 4 21 27 27_CNP0350734 0.00706460557270045
0.865707144728081 InChI=1S/C10H13NO3/c1-11-10(12)7-4-5-8(13-2)9(6-7)14-3/h4-6H,1-3H3,(H,11,12) 348.0;1324.0;1684.0;1684.0 2 98.0594:c([c])([c])C(=N[C])[O];119.0462:[c][c]c([c][c])C(=N[C])[O];136.0759:[c][c]c([c][c]O[C])[C]=N[C];137.0599:[c]1[c][c][c]c(c1O[C])O[C] 195.089543276 CNP0394204 C10H13NO3 98.0594:[C5H6NO+H]+H+;119.0462:[C7H6NO-H]+;136.0759:[C8H8NO+H]+H+;137.0599:[C8H9O2]+ UHFFFAOYSA GFQRPXMWTUUBTN 189.3723708041307 98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 4 21 27 27_CNP0394204 0.006960697545605052
0.8466731057617839 InChI=1S/C10H13NO3/c11-8(6-10(13)14)5-7-1-3-9(12)4-2-7/h1-4,8,12H,5-6,11H2,(H,13,14) 1529.0;1672.0;808.0;1684.0;653.0;348.0 2 70.0651:[c]([c])[C][C][N];91.0538:[c]1[c]c([c][c][c]1)[C];98.0594:[c][C][C]([C][C]=O)[N];119.0462:[c]1[c]c([c][c]c1[O])[C][C];136.0759:[c]1[c]c([c][c]c1[O])[C][C][N];137.0599:[c][c]c([c])[C][C][C]C(=O)[O] 195.089543276 CNP0415764 C10H13NO3 70.0651:[C4H6N+H]+H+;91.0538:[C7H5+H]+H+;98.0594:[C5H6NO+H]+H+;119.0462:[C8H6O]+H+;136.0759:[C8H10NO]+;137.0599:[C8H8O2]+H+ UHFFFAOYSA VUNPIAMEJXBAFP 185.20869824236843 70.0651_152.0;91.0538_430.0;98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 6 21 27 27_CNP0415764 0.006943507338279447
0.8449766186420897 InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3 1529.0;1672.0;808.0;1784.0;653.0;348.0 2 70.0651:[c]([c])[C][C][N];91.0538:[c]1[c]c([c][c][c]1)[C];98.0594:[c]([c])[C][C]([C]=O)[N];119.0462:[c]1[c]c([c][c]c1[O])[C][C];136.0759:[c]1[c]c([c][c]c1[O])[C][C][N];137.0599:[c][c]c([c])[C][C]C(=O)O[C] 195.089543276 CNP0122998 C10H13NO3 70.0651:[C4H6N+H]+H+;91.0538:[C7H5+H]+H+;98.0594:[C5H5NO+2H]+H+;119.0462:[C8H6O]+H+;136.0759:[C8H10NO]+;137.0599:[C8H8O2]+H+ UHFFFAOYSA MWZPENIJLUWBSY 184.83759377609297 70.0651_152.0;91.0538_430.0;98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 6 21 27 27_CNP0122998 0.0069186221896764336
0.8364474249866257 InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(12)10(11)13/h2-5,9,12H,6H2,1H3,(H2,11,13) 708.0;808.0;1784.0;708.0;1684.0 2 91.0538:[c]1[c]c([c][c][c]1)[C];98.0594:[c]([c])[C][C]C(=[N])[O];119.0462:[c]1[c]c([c][c][c]1)[C][C][O];136.0759:[c][c]c([c][c])[C][C]C(=[N])[O];137.0599:[c]1[c]c([c][c]c1[O])[C][C][O] 195.089543276 CNP0201099 C10H13NO3 91.0538:[C7H5+H]+H+;98.0594:[C5H5NO+2H]+H+;119.0462:[C8H6O]+H+;136.0759:[C8H8NO+H]+H+;137.0599:[C8H8O2]+H+ UHFFFAOYSA CWZIWZAPEDRIHJ 182.97184317738436 91.0538_430.0;98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 5 21 27 27_CNP0201099 0.00685399129589681
0.8035177273463443 InChI=1S/C10H13NO3/c12-7-6-11-10(13)14-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13) 613.0;360.0;348.0 2 91.0538:[c]1[c][c][c]c([c]1)[C];119.0462:[C]([C]N=C([O])O[C])[O];137.0599:[c]1[c][c][c]c([c]1)[C]O[C][O] 195.089543276 CNP0242577 C10H13NO3 91.0538:[C7H7]+;119.0462:[C4H8NO3]+H+;137.0599:[C8H8O2]+H+ UHFFFAOYSA SAGINAGERRNGGV 175.7685124090308 91.0538_430.0;119.0462_143.3;137.0599_999.0 3 21 27 27_CNP0242577 0.006792107560447118
0.7966202876477606 InChI=1S/C10H13NO3/c1-5-6-2-8(12)9(13)3-7(6)10(14)4-11-5/h2-3,5,10-14H,4H2,1H3 653.0;1156.0;2384.0;1529.0;1213.0;1324.0 2 70.0651:[C]([C])[N][C][C];72.0799:[C]([C])([c])[N][C];98.0594:[C]([C])([c][c][c][O])[N];119.0462:[C]([C])c1[c][c]c([c][c]1)[O];136.0759:[C]1([C])c([c])c([c])[C]([C][N]1)[O];137.0599:[C]([C])c1[c]c(c([c][c]1)[O])[O] 195.089543276 CNP0250628 C10H13NO3 70.0651:[C4H6N+H]+H+;72.0799:[C4H7N+2H]+H+;98.0594:[C5H7NO]+H+;119.0462:[C8H4O+2H]+H+;136.0759:[C8H11NO-H]+;137.0599:[C8H8O2]+H+ UHFFFAOYSA WJKTWCQUWWUWJC 174.25970597702474 70.0651_152.0;72.0799_282.3;98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 6 21 27 27_CNP0250628 0.00668456625296059
0.7833278787805984 InChI=1S/C10H13NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-5,9,11-12H,6H2,1H3,(H,13,14) 1629.0;1672.0;808.0;1684.0;653.0;653.0 2 70.0651:[c][C][C][N][C];91.0538:[c]1[c]c([c][c][c]1)[C];98.0594:[c][C][C]([C]=O)[N][C];119.0462:[c]1[c]c([c][c]c1[O])[C][C];136.0759:[c]1[c]c([c][c]c1[O])[C][C][N];137.0599:[c][c]c([c][c])[C][C]C(=O)[O] 195.089543276 CNP0259108 C10H13NO3 70.0651:[C4H6N+H]+H+;91.0538:[C7H5+H]+H+;98.0594:[C5H6NO+H]+H+;119.0462:[C8H6O]+H+;136.0759:[C8H9NO]+H+;137.0599:[C8H7O2+H]+H+ UHFFFAOYSA AXDLCFOOGCNDST 171.35200792208605 70.0651_152.0;91.0538_430.0;98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 6 21 27 27_CNP0259108 0.006707515723062332
0.756347779950835 InChI=1S/C10H13NO3/c1-14-10-2-6-4-11-5-9(13)7(6)3-8(10)12/h2-3,9,11-13H,4-5H2,1H3 653.0;1672.0;1224.0;1113.0;1584.0 2 70.0651:[c]([c])[C][N][C];98.0594:[c]1[C][N][C][C]([c]1)[O];119.0462:c1([c][c]c([c][c]1)[O])[C][N];136.0759:c1([c][c]O[C])[C][N][C][C][c]1;137.0599:c1([c]c(c([c][c]1)[O])O[C])[C] 195.089543276 CNP0040897 C10H13NO3 70.0651:[C4H6N+H]+H+;98.0594:[C5H7NO]+H+;119.0462:[C7H3NO+H]+H+;136.0759:[C8H9NO]+H+;137.0599:[C8H8O2]+H+ UHFFFAOYSA IGBWWNWDPNGXOJ 165.45014455982067 70.0651_152.0;98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 5 21 27 27_CNP0040897 0.006530386687266656
0.7524681240455446 InChI=1S/C10H13NO3/c1-14-7-2-6-4-11-5-9(13)10(6)8(12)3-7/h2-3,9,11-13H,4-5H2,1H3 653.0;2284.0;1224.0;1113.0;1584.0 2 70.0651:[c]([c])[C][N][C];98.0594:[c]1[C][N][C][C]([c]1)[O];119.0462:c1([c][c][c]c([c]1)[O])[C][N];136.0759:c1([c][c]O[C])[C][N][C][C][c]1;137.0599:c1([c]c([c]c([c]1)[O])O[C])[C] 195.089543276 CNP0031181 C10H13NO3 70.0651:[C4H6N+H]+H+;98.0594:[C5H7NO]+H+;119.0462:[C7H3NO+H]+H+;136.0759:[C8H9NO]+H+;137.0599:[C8H8O2]+H+ UHFFFAOYSA CYPIXIJGBJHXHG 164.60147461275693 70.0651_152.0;98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 5 21 27 27_CNP0031181 0.006517630573853552
0.7340438124809671 InChI=1S/C10H13NO3/c1-7(12)2-3-8-4-5-9(10(13)14)11-6-8/h4-7,12H,2-3H2,1H3,(H,13,14) 1574.0;1773.0;1784.0;1573.0;708.0;796.0 2 70.0651:[C]([C])[c][c][n];91.0538:[C]([C][C][C])[c][c][c];98.0594:[C]([C][C][O])[c][c][n];119.0462:[c]1[c]c([C])[c]nc1[C]=O;136.0759:[C]([C][C][O])c1[c][c][c]n[c]1;137.0599:[C]([C])c([c][c][c]C([O])=O)[c] 195.089543276 CNP0314675 C10H13NO3 70.0651:[C4H5N+2H]+H+;91.0538:[C7H9-2H]+;98.0594:[C5H7NO]+H+;119.0462:[C7H4NO]+H+;136.0759:[C8H8NO+H]+H+;137.0599:[C8H8O2]+H+ UHFFFAOYSA GYQWAMYDGNUNNL 160.57117916854648 70.0651_152.0;91.0538_430.0;98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 6 21 27 27_CNP0314675 0.0064640445400590526
0.7325459694956391 InChI=1S/C10H13NO3/c1-11(2)6-5-9(14)10-7(12)3-4-8(10)13/h5-6,10H,3-4H2,1-2H3 1148.0;348.0;448.0;348.0;1539.0 2 70.0651:[C](=[C])N([C])[C];72.0799:[C](=[C])N([C])[C];98.0594:[C](=[C][C]=O)N([C])[C];136.0759:[C](=[C]C([C][C][C])=O)N([C])[C];137.0599:[C]1[C][C][C](C1=O)C([C]=[C])=O 195.089543276 CNP0370898 C10H13NO3 70.0651:[C4H8N]+;72.0799:[C4H8N+H]+H+;98.0594:[C5H8NO]+;136.0759:[C8H11NO-H]+;137.0599:[C8H7O2+H]+H+ UHFFFAOYSA RPMMTCSNDKZZIR 160.24352786180697 70.0651_152.0;72.0799_282.3;98.0594_208.5;136.0759_165.1;137.0599_999.0 5 21 27 27_CNP0370898 0.006441910525275601
0.7323035908897991 InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13) 1629.0;1772.0;808.0;1784.0;1784.0;708.0 2 70.0651:[c]([c])[C][C][N];91.0538:[c]1[c]c([c][c][c]1)[C];98.0594:[c]([c])[C][C]([C]=O)[N];119.0462:[c][c]c([c])[C][C]([C]=O)[N];136.0759:[c]1[c]c([c][c]c1[O])[C][C][N];137.0599:[c][c]c([c][c])[C][C]C(=O)[O] 195.089543276 CNP0402588 C10H13NO3 70.0651:[C4H5N+2H]+H+;91.0538:[C7H5+H]+H+;98.0594:[C5H5NO+2H]+H+;119.0462:[C7H7NO-2H]+;136.0759:[C8H9NO]+H+;137.0599:[C8H7O2+H]+H+ UHFFFAOYSA GEYBMYRBIABFTA 160.190507840545 70.0651_152.0;91.0538_430.0;98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 6 21 27 27_CNP0402588 0.006502328794968518
0.7249478242152024 InChI=1S/C10H13NO3/c1-14-9-3-2-6-7(10(9)13)4-11-5-8(6)12/h2-3,8,11-13H,4-5H2,1H3 653.0;1224.0;1113.0;1684.0 2 98.0594:[c]1[C][N][C][C]([c]1)[O];119.0462:[c]1[c][c]c([C][N])c([c]1)[O];136.0759:[c][c]c1c([C][N][C][C]1)[c][O];137.0599:[c]1[c][c]c([C])c(c1O[C])[O] 195.089543276 CNP0191942 C10H13NO3 98.0594:[C5H7NO]+H+;119.0462:[C7H3NO+H]+H+;136.0759:[C8H8NO+H]+H+;137.0599:[C8H8O2]+H+ UHFFFAOYSA SGXNGBKSKOHDJP 158.5814429474882 98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 4 21 27 27_CNP0191942 0.006411667345195687
0.7153403566853461 InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13) 1629.0;1772.0;1784.0;653.0;348.0 2 70.0651:c([c])([c])[C][N];98.0594:[c]([c])[C]([C][C]=O)[N];119.0462:[c]1[c]c([c][c]c1O[C])[C];136.0759:[c]1[c]c([c][c]c1O[C])[C][N];137.0599:[c][c]c([c][c])[C][C]C(=O)[O] 195.089543276 CNP0244772 C10H13NO3 70.0651:[C4H5N+2H]+H+;98.0594:[C5H5NO+2H]+H+;119.0462:[C8H7O]+;136.0759:[C8H10NO]+;137.0599:[C8H7O2+H]+H+ UHFFFAOYSA NYTANCDDCQVQHG 156.4798212678796 70.0651_152.0;98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 5 21 27 27_CNP0244772 0.006438006858686521
0.6991296354784421 InChI=1S/C10H13NO3/c1-6-4-8(5-11)14-10(13-3)9(6)7(2)12/h4,6,9-10H,1-3H3 708.0;808.0;708.0 2 119.0462:[C]1([C])[C]=C(C#N)O[C][C]1;136.0759:[C]([C])([C]=[C]C#N)[C]C([C])=O;137.0599:[C]1([C])[C]=[C]O[C][C]1C([C])=O 195.089543276 CNP0055923 C10H13NO3 119.0462:[C7H6NO-H]+;136.0759:[C8H9NO]+H+;137.0599:[C8H9O2]+ UHFFFAOYSA QJXRDFWSAAEJOM 152.93374598585052 119.0462_143.3;136.0759_165.1;137.0599_999.0 3 21 27 27_CNP0055923 0.006322668469476616
0.6966874412266623 InChI=1S/C10H13NO3/c1-6(2)3-8-4-7(10(13)14)5-9(12)11-8/h4-6H,3H2,1-2H3,(H,11,12)(H,13,14) 1573.0;1673.0;1773.0;1572.0;1785.0;796.0 2 70.0651:[C]([C])[C][c][n];91.0538:[C]([C])([C])[C][c][c][c];98.0594:[C]([C])[C][c]n[c][O];119.0462:[C]([C])([C])[C][c][c][c][C]=O;136.0759:[C]([C])[C]c1[c][c][c]c(n1)[O];137.0599:[C]([C])[C][c][c]c([c])C(=O)[O] 195.089543276 CNP0357345 C10H13NO3 70.0651:[C4H6N+H]+H+;91.0538:[C7H9-2H]+;98.0594:[C5H7NO]+H+;119.0462:[C8H9O-2H]+;136.0759:[C8H8NO+H]+H+;137.0599:[C8H9O2]+ UHFFFAOYSA QQAKUTQSHWHIMV 152.39951900361967 70.0651_152.0;91.0538_430.0;98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 6 21 27 27_CNP0357345 0.00627973295669541
0.6935612708573495 InChI=1S/C10H13NO3/c11-9(10(13)14)5-7-2-1-3-8(4-7)6-12/h1-4,9,12H,5-6,11H2,(H,13,14) 1629.0;1772.0;696.0;1784.0;1784.0;1572.0 2 70.0651:[c]([c])[C][C][N];91.0538:[c]1[c][c][c][c]c1[C];98.0594:[c]([c])[C][C]([C]=O)[N];119.0462:[c]([c])c([c])[C][C]([C]=O)[N];136.0759:c([c])([c]c([c])[C][O])[C][C][N];137.0599:[c]([c][c])c([c])[C][C]C(=O)[O] 195.089543276 CNP0157139 C10H13NO3 70.0651:[C4H5N+2H]+H+;91.0538:[C7H6]+H+;98.0594:[C5H5NO+2H]+H+;119.0462:[C7H7NO-2H]+;136.0759:[C8H10NO]+;137.0599:[C8H7O2+H]+H+ UHFFFAOYSA OGLFMTLLZNGZPP 151.71567308877474 70.0651_152.0;91.0538_430.0;98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 6 21 27 27_CNP0157139 0.006381302744352519
0.6935612708573495 InChI=1S/C10H13NO3/c11-9(10(13)14)5-7-1-3-8(6-12)4-2-7/h1-4,9,12H,5-6,11H2,(H,13,14) 1629.0;1772.0;696.0;1784.0;1784.0;1572.0 2 70.0651:[c]([c])[C][C][N];91.0538:[c]1[c]c([c][c][c]1)[C];98.0594:[c]([c])[C][C]([C]=O)[N];119.0462:[c][c]c([c])[C][C]([C]=O)[N];136.0759:[c]([c][c][C][C][N])c([c])[C][O];137.0599:[c][c]c([c][c])[C][C]C(=O)[O] 195.089543276 CNP0304718 C10H13NO3 70.0651:[C4H5N+2H]+H+;91.0538:[C7H6]+H+;98.0594:[C5H5NO+2H]+H+;119.0462:[C7H7NO-2H]+;136.0759:[C8H10NO]+;137.0599:[C8H7O2+H]+H+ UHFFFAOYSA OXNUZCWFCJRJSU 151.71567308877474 70.0651_152.0;91.0538_430.0;98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 6 21 27 27_CNP0304718 0.006371651612674592
0.6884211749352387 InChI=1S/C10H13NO3/c1-11-9-7(10(12)14-3)5-4-6-8(9)13-2/h4-6,11H,1-3H3 1967.0;1772.0;1224.0;853.0;348.0 2 70.0651:[c]([c])[c][N][C];98.0594:c([c])([c][N][C])O[C];119.0462:[c]1[c][c]c(c([c]1)[N])O[C];136.0759:[c]1[c][c]c(c([c]1)[N][C])O[C];137.0599:[c]([c][c][c]O[C])[c][C]O[C] 195.089543276 CNP0317555 C10H13NO3 70.0651:[C4H5N+2H]+H+;98.0594:[C5H8NO]+;119.0462:[C7H7NO-2H]+;136.0759:[C8H10NO]+;137.0599:[C8H9O2]+ UHFFFAOYSA ZRWJIZYZTLTXJI 150.5912834417001 70.0651_152.0;98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 5 21 27 27_CNP0317555 0.006248777766992684
0.6878135545902531 InChI=1S/C10H13NO3/c1-7(13-2)8-4-9(6-11-5-8)10(12)14-3/h4-7H,1-3H3 1585.0;1225.0;896.0;348.0 2 98.0594:[C]([C])([c][c][n])O[C];119.0462:c1([c][c][c]n[c]1)[C]O[C];136.0759:[C]([C])(c1[c][c][c]n[c]1)O[C];137.0599:[C]([C])[c][c]c([c])C(=O)O[C] 195.089543276 CNP0142319 C10H13NO3 98.0594:[C5H8NO]+;119.0462:[C7H7NO-2H]+;136.0759:[C8H10NO]+;137.0599:[C8H8O2]+H+ UHFFFAOYSA JPQOSMXPPUCWDZ 150.45836724021157 98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 4 21 27 27_CNP0142319 0.006259294386349886
0.6650314174598307 InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14) 1529.0;1672.0;808.0;1684.0;796.0 2 70.0651:[c][C][C]([C])[N];91.0538:[c]1[c][c][c][c]c1[C];98.0594:[c][C]C([C])([C]=O)[N];136.0759:[c]1[c][c]c([c]c1[C][C][N])[O];137.0599:[c]([c])c([c])[C][C]([C])C(=O)[O] 195.089543276 CNP0050866 C10H13NO3 70.0651:[C4H6N+H]+H+;91.0538:[C7H5+H]+H+;98.0594:[C5H6NO+H]+H+;136.0759:[C8H8NO+H]+H+;137.0599:[C8H8O2]+H+ UHFFFAOYSA CAHPJJJZLQXPKS 145.4748028251021 70.0651_152.0;91.0538_430.0;98.0594_208.5;136.0759_165.1;137.0599_999.0 5 21 27 27_CNP0050866 0.006253157279651165
0.6650314174598307 InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14) 1529.0;1672.0;808.0;1684.0;796.0 2 70.0651:[c][C][C]([C])[N];91.0538:[c]1[c]c([c][c][c]1)[C];98.0594:[c][C]C([C])([C]=O)[N];136.0759:[c]1[c]c([c][c]c1[O])[C][C][N];137.0599:[c][c]c([c])[C][C]([C])C(=O)[O] 195.089543276 CNP0340484 C10H13NO3 70.0651:[C4H6N+H]+H+;91.0538:[C7H5+H]+H+;98.0594:[C5H6NO+H]+H+;136.0759:[C8H8NO+H]+H+;137.0599:[C8H8O2]+H+ UHFFFAOYSA NHTGHBARYWONDQ 145.4748028251021 70.0651_152.0;91.0538_430.0;98.0594_208.5;136.0759_165.1;137.0599_999.0 5 21 27 27_CNP0340484 0.006263914805761053
0.6275723519972507 InChI=1S/C10H13NO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,11H2,1-2H3,(H,12,13) 1584.0;1324.0;720.0;796.0 2 98.0594:[C]([C])([C])O[c][c][N];119.0462:[c]1[c]c([c]c([c]1)[N])[C]=O;136.0759:[c]1[c][c][c]c(c1O[C][C])[N];137.0599:[c]([c][c][C]=O)[c]O[C]([C])[C] 195.089543276 CNP0397201 C10H13NO3 98.0594:[C5H9NO-H]+;119.0462:[C7H5NO]+;136.0759:[C8H8NO+H]+H+;137.0599:[C8H8O2]+H+ UHFFFAOYSA YIAGHMRDAHWMKF 137.28067842870007 98.0594_208.5;119.0462_143.3;136.0759_165.1;137.0599_999.0 4 21 27 27_CNP0397201 0.0060347154836626025
0.5983192488362394 InChI=1S/C10H13NO3/c1-7-6-10(13)9(5-8(7)12)11(2)3-4-14-10/h5-6,13H,3-4H2,1-2H3 1396.0;1144.0;2132.0;1144.0;1044.0 2 70.0651:[C](=[C])N([C])[C];72.0799:[C][C]N([C])[C];98.0594:[C]([C]=[C]N([C])[C])=O;136.0759:C([C])(=[C])C([C]=[C]N([C])[C])=O;137.0599:C1([C])=[C]C([C]=[C][C]1)([O])O[C] 195.089543276 CNP0365136 C10H13NO3 70.0651:[C4H6N+H]+H+;72.0799:[C4H7N+2H]+H+;98.0594:[C5H6NO+H]+H+;136.0759:[C8H10NO]+;137.0599:[C8H8O2]+H+ UHFFFAOYSA AMPLTVKIWKZEGO 130.88159817076996 70.0651_152.0;72.0799_282.3;98.0594_208.5;136.0759_165.1;137.0599_999.0 5 21 27 27_CNP0365136 0.0060037180402499205
0.5366837072056501 InChI=1S/C10H13NO3/c1-8(10(12)13)11-14-7-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13) 360.0;1572.0;348.0;796.0 2 91.0538:[c]1[c][c][c]c([c]1)[C];98.0594:[C]([C])[N]O[C][c][c];119.0462:[C]([C])(C(=O)[O])[N]O[C];136.0759:[c]1[c][c][c]c([c]1)[C]O[N][C] 195.089543276 CNP0138190 C10H13NO3 91.0538:[C7H7]+;98.0594:[C5H7NO]+H+;119.0462:[C4H8NO3]+H+;136.0759:[C8H8NO+H]+H+ UHFFFAOYSA YMYLGVIBUGDMLT 117.39889941350418 91.0538_430.0;98.0594_208.5;119.0462_143.3;136.0759_165.1 4 21 27 27_CNP0138190 0.005713386988443338
0.5305218798141815 InChI=1S/C10H13NO3/c1-14-9-4-2-8(3-5-9)6-11-7-10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13) 1729.0;865.0;1784.0;865.0;305.0 2 70.0651:c([c])([c])[C][N];91.0538:[c]1[c]c([c][c][c]1)[C];98.0594:[c]([c])[C][N][C][C]=O;119.0462:[c]1[c]c([c][c]c1[O])[C][N];136.0759:[c]1[c]c([c][c]c1O[C])[C][N] 195.089543276 CNP0397830 C10H13NO3 70.0651:[C4H5N+2H]+H+;91.0538:[C7H4+2H]+H+;98.0594:[C5H5NO+2H]+H+;119.0462:[C7H7NO-2H]+;136.0759:[C8H10NO]+ UHFFFAOYSA QEOHOHDWOLGNLN 116.0510072669345 70.0651_152.0;91.0538_430.0;98.0594_208.5;119.0462_143.3;136.0759_165.1 5 21 27 27_CNP0397830 0.005692194659054825
0.5286347364245638 InChI=1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14) 1672.0;348.0;1572.0;348.0;1572.0 2 70.0651:[c]([c])[C][C][N];91.0538:[c]1[c][c][c]c([c]1)[C];98.0594:[c]([c])[C][C]([C][O])[N];119.0462:[C]([C])([C](C(=O)[O])[O])[N];136.0759:[c]([c])c([c][c])[C][C]([C][O])[N] 195.089543276 CNP0400824 C10H13NO3 70.0651:[C4H6N+H]+H+;91.0538:[C7H7]+;98.0594:[C5H7NO]+H+;119.0462:[C4H8NO3]+H+;136.0759:[C8H10NO]+ UHFFFAOYSA LDSJMFGYNFIFRK 115.6381969766238 70.0651_152.0;91.0538_430.0;98.0594_208.5;119.0462_143.3;136.0759_165.1 5 21 27 27_CNP0400824 0.005785656416116342
0.4973695134648267 InChI=1S/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13) 360.0;1572.0;348.0;1572.0 2 91.0538:[c]1[c][c][c]c([c]1)[C];98.0594:[c]([c])[C]O[C][C][N];119.0462:[C]([C]O[C])(C(=O)[O])[N];136.0759:[c]([c])c([c][c])[C]O[C][C][N] 195.089543276 CNP0404901 C10H13NO3 91.0538:[C7H7]+;98.0594:[C5H7NO]+H+;119.0462:[C4H8NO3]+H+;136.0759:[C8H10NO]+ UHFFFAOYSA IDGQXGPQOGUGIX 108.79896799294148 91.0538_430.0;98.0594_208.5;119.0462_143.3;136.0759_165.1 4 21 27 27_CNP0404901 0.005581937525252659
0.4886137783946419 InChI=1S/C10H13NO3/c12-9-5-8(14-7-10(9)13)6-11-3-1-2-4-11/h5,7,13H,1-4,6H2 305.0;405.0;1404.0;1651.0;808.0 2 70.0651:[C]1[C][C][N][C]1;72.0799:[C]1[C][C][N][C]1;98.0594:c([c])([C]N([C])[C])o;124.1118:[C]1[C][C]N([C]1)[C][c][c][c];136.0759:[C]1[C][C]N([C]1)[C][c][c]c=O 195.089543276 CNP0397022 C10H13NO3 70.0651:[C4H8N]+;72.0799:[C4H8N+H]+H+;98.0594:[C5H7NO]+H+;124.1118:[C8H11N+2H]+H+;136.0759:[C8H11NO-H]+ UHFFFAOYSA JYTFPUVNNKLBPD 106.88366173900666 70.0651_152.0;72.0799_282.3;98.0594_208.5;124.1118_330.1;136.0759_165.1 5 21 27 27_CNP0397022 0.005540915233743953
0.481692241602062 InChI=1S/C8H12F3NO/c9-8(10,11)7(13)12-6-4-2-1-3-5-6/h6H,1-5H2,(H,12,13) 1380.0;1309.0;1509.0;1044.0 2 70.0651:[C]([C])[C]([C])[N];72.0799:[C]([C])[C]([C])[N];98.0594:[C]([C])[C]([C])N=[C][O];137.0599:[C]([C])[C]N=C([C](F)F)[O] 195.087098664 CNP0181880 C8H12F3NO 70.0651:[C4H7N]+H+;72.0799:[C4H7N+2H]+H+;98.0594:[C5H8NO]+;137.0599:[C5H6F2NO+2H]+H+ UHFFFAOYSA NNIONFSOKOHXIB 105.36958409739196 70.0651_152.0;72.0799_282.3;98.0594_208.5;137.0599_999.0 4 21 27 27_CNP0181880 0.005629425779742941
0.4483814299842626 InChI=1S/C10H13NO3/c1-9-5-3-4-6(14-5)10(9,2)8(13)11-7(9)12/h5-6H,3-4H2,1-2H3,(H,11,12,13) 1001.0;1349.0 2 98.0594:[C]([C])(C(=[N])[O])[C][C];137.0599:[C]1[C][C]2[C]C([C])([C]1O2)[C]=O 195.089543276 CNP0300113 C10H13NO3 98.0594:[C5H7NO]+H+;137.0599:[C8H9O2]+ UHFFFAOYSA PHOUKBDDOYWEMY 98.08288511623265 98.0594_208.5;137.0599_999.0 2 21 27 27_CNP0300113 0.0054822030722124215
0.2969398207918992 InChI=1S/C10H13NO3/c1-6(2)8-5-11-4-3-7(12)9(11)10(13)14-8/h3-4,6,8,12H,5H2,1-2H3 2398.0;2032.0;1056.0 2 98.0594:[C]([C])([C])[C]([C][n])[O];124.1118:[c]([c])n([C][C][C]([C])[C])[c];136.0759:[c]1[c]c([c]n1[C][C][C][C])[O] 195.089543276 CNP0432628 C10H13NO3 98.0594:[C5H10NO-2H]+;124.1118:[C8H12N+H]+H+;136.0759:[C8H10NO]+ UHFFFAOYSA PCLNKAGIQVXJDP 64.95521977836769 98.0594_208.5;124.1118_330.1;136.0759_165.1 3 21 27 27_CNP0432628 0.0048079859503305745
0.2801411158764235 InChI=1S/C10H13NO3/c1-7(6-12)11-10(14)8-4-2-3-5-9(8)13/h2-5,7,12-13H,6H2,1H3,(H,11,14) 1684.0;665.0;1572.0 2 98.0594:[C]([C])([C])N=C([c])[O];119.0462:[c]1[c][c]c([c][c]1)C(=[N])[O];136.0759:[c]([c][c][c]C(=N[C][C])[O])[c] 195.089543276 CNP0321318 C10H13NO3 98.0594:[C5H6NO+H]+H+;119.0462:[C7H4NO]+H+;136.0759:[C8H9NO]+H+ UHFFFAOYSA ATSKSNBYTZUJRU 61.28052378486071 98.0594_208.5;119.0462_143.3;136.0759_165.1 3 21 27 27_CNP0321318 0.0047957257073049896
nf_output/random_walk_output.graphml 0000644 0000000 0000000 00000375466 14563456360 017132 0 ustar root root
1.0,0.6803793750745804
InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2,InChI=1S/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2
104.062600256,104.062600256
CNP0111430,CNP0344536
C8H8,C8H8
nan,nan
C=CC=1C=CC=CC1,C=1C=CC2=C(C1)CC2
90,90
1.0,0.8351393332538501
1.0
InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
102.046950192
CNP0227628
C8H6
nan
C#CC=1C=CC=CC1
360
1.0
1.0,0.9991391159347962,0.9991391159347962,0.9662783945492752,0.9662783945492752,0.9662783945492752,0.9229396937693848,0.8816850368881092,0.8690241480199716,0.8120729951130317,0.8023036337865551,0.7897718096624283,0.7313897222115814,0.7313897222115814,0.4629115069438695
InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3,InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3,InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3,InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2,InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2,InChI=1S/C8H8O/c1-2-7-5-3-4-6-8(7)9/h2-6,9H,1H2,InChI=1S/C8H8O/c1-2-3-4-5-6-7-8-9/h2,9H,1,7-8H2,InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3,InChI=1S/C8H8O/c9-8-5-6-3-1-2-4-7(6)8/h1-4,8-9H,5H2,InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2,InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2,InChI=1S/C8H8O/c1-2-4-8-6-9-5-7(8)3-1/h1-4H,5-6H2,InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2,InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2,InChI=1S/C8H8O/c1-2-9-8-6-4-3-5-7-8/h2-7H,1H2
120.057514876,120.057514876,120.057514876,120.057514876,120.057514876,120.057514876,120.057514876,120.057514876,120.057514876,120.057514876,120.057514876,120.057514876,120.057514876,120.057514876,120.057514876
CNP0312869,CNP0234694,CNP0352234,CNP0075870,CNP0075870,CNP0164207,CNP0222782,CNP0296349,CNP0043883,CNP0154763,CNP0256577,CNP0243831,CNP0076950,CNP0076950,CNP0076291
C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O,C8H8O
nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=CC=1C=CC=CC1C,O=CC1=CC=C(C=C1)C,O=CC1=CC=CC(=C1)C,OC1=CC=C(C=C)C=C1,OC1=CC=C(C=C)C=C1,OC=1C=CC=CC1C=C,OCCC#CC#CC=C,O=C(C=1C=CC=CC1)C,OC1C=2C=CC=CC2C1,O1CC1C=2C=CC=CC2,O1C=2C=CC=CC2CC1,O1CC=2C=CC=CC2C1,O=CCC=1C=CC=CC1,O=CCC=1C=CC=CC1,O(C=C)C=1C=CC=CC1
100056,100056,100056,100056,100056,100056,100056,100056,100056,100056,100056,100056,100056,100056,100056
0.9195514374351587,0.9249573167931944,0.9170960084413484,1.0,1.0,0.966849773285891,0.8258237124381514,0.9524944282689625,0.8632894242542504,0.8557483072033726,0.8652384280301686,0.8024506217991956,0.8642415402561279,0.8642415402561279,0.643476478735562
1.0,0.9863024123733226,0.9707011782852356,0.9697430905950798,0.951549390645868,0.9487710853474194,0.9344287403048734,0.9251339819645884,0.9024308705356812,0.8767729904834547,0.8763683577418444,0.8737512795494652,0.873318923012902,0.8657771943047219,0.8528985122314112,0.8498804332761003,0.8464726637035965,0.8431930278469562,0.832804968744488,0.8208173184649176,0.8105367821504571,0.8105213687434488,0.8046177308653331,0.7814926477332399,0.7694462121069661,0.7563368536219528,0.7545440666376974,0.7472728143376917,0.7046974323632558,0.6515088663342801,0.5598192239777785,0.5416112904479778
InChI=1S/C9H9NO2/c1-7(12)10-9-5-3-2-4-8(9)6-11/h2-6H,1H3,(H,10,12),InChI=1S/C9H9NO2/c1-6(11)7-3-2-4-8(5-7)9(10)12/h2-5H,1H3,(H2,10,12),InChI=1S/C9H9NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-6H,1H3,(H,10,12),InChI=1S/C9H9NO2/c1-7(6-11)8-4-2-3-5-9(8)10-12/h2-7H,1H3,InChI=1S/C9H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h2-3,5,11H,1,4H2,(H,10,12),InChI=1S/C9H9NO2/c1-5-2-8(12)9-7(5)3-6(11)4-10-9/h3-5,11H,2H2,1H3,InChI=1S/C9H9NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5,8,11H,1H3,InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11),InChI=1S/C9H9NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-3,11H,4-5H2,(H,10,12),InChI=1S/C9H9NO2/c11-7-9(6-10-12)8-4-2-1-3-5-8/h1-7,10,12H,InChI=1S/C9H9NO2/c1-6(11)8-4-3-5-9(10-8)7(2)12/h3-5H,1-2H3,InChI=1S/C9H9NO2/c1-6-4-7-2-3-12-9(11)8(7)5-10-6/h4-5H,2-3H2,1H3,InChI=1S/C9H9NO2/c1-2-9(11)7-5-3-4-6-8(7)10-12/h3-6H,2H2,1H3,InChI=1S/C9H9NO2/c11-9-10-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11),InChI=1S/C9H9NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-6H,1H3,(H,10,12),InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12),InChI=1S/C9H9NO2/c1-12-9-4-8(11)7-5-10-3-2-6(7)9/h2-3,5,9H,4H2,1H3,InChI=1S/C9H9NO2/c1-3-7-4-8(6-10-5-7)9(11)12-2/h3-6H,1H2,2H3,InChI=1S/C9H9NO2/c11-5-6-3-9(12)7-1-2-10-4-8(6)7/h1-2,4,6,11H,3,5H2,InChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,InChI=1S/C9H9NO2/c1-12-9-4-6-2-3-10-7(6)5-8(9)11/h2-5,10-11H,1H3,InChI=1S/C9H9NO2/c1-12-9-5-7-6(2-3-10-7)4-8(9)11/h2-5,10-11H,1H3,InChI=1S/C9H9NO2/c11-10(12)9-4-2-1-3-8(9)7-5-6-7/h1-4,7H,5-6H2,InChI=1S/C9H9NO2/c1-12-9(11)5-4-8-3-2-6-10-7-8/h2-7H,1H3,InChI=1S/C9H9NO2/c1-10-8-4-2-7(6-8)3-5-9(11)12/h3,6H,2,4-5H2,(H,11,12),InChI=1S/C9H9NO2/c11-7-10-6-5-8-1-3-9(12)4-2-8/h1-7,12H,(H,10,11),InChI=1S/C9H9NO2/c1-10-8-4-2-7(6-8)3-5-9(11)12/h4,6H,2-3,5H2,(H,11,12),InChI=1S/C9H9NO2/c10-9(12)6-3-7-1-4-8(11)5-2-7/h1-6,11H,(H2,10,12),InChI=1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12),InChI=1S/C9H9NO2/c10-9(12)8(11)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12),InChI=1S/C9H9NO2/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5H,1-2H3,InChI=1S/C9H9NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,1-2H3
163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528
CNP0272351,CNP0209482,CNP0136176,CNP0285375,CNP0247732,CNP0315960,CNP0068358,CNP0292518,CNP0075698,CNP0028719,CNP0044968,CNP0251579,CNP0029556,CNP0207381,CNP0033092,CNP0087377,CNP0121639,CNP0167440,CNP0075844,CNP0071475,CNP0018089,CNP0094755,CNP0066405,CNP0057404,CNP0136707,CNP0183329,CNP0334285,CNP0070658,CNP0110379,CNP0113488,CNP0249728,CNP0189009
C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,Benzene and substituted derivatives,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan
O=CC=1C=CC=CC1NC(=O)C,O=C(N)C1=CC=CC(=C1)C(=O)C,O=CC1=CC=C(C=C1)NC(=O)C,O=NC=1C=CC=CC1C(C=O)C,O=C1NC2=CC=C(O)C=C2CC1,O=C1C2=NC=C(O)C=C2C(C)C1,O=C1C=2C=CC=CC2C(O)N1C,O=C1NC=2C=CC=CC2C1(O)C,O=C1NC=2C(O)=CC=CC2CC1,O=CC(=CNO)C=1C=CC=CC1,O=C(C=1N=C(C=CC1)C(=O)C)C,O=C1OCCC2=CC(=NC=C12)C,O=NC=1C=CC=CC1C(=O)CC,O=C1OC(C=2C=CC=CC2)CN1,O=C(NC=1C=CC=CC1)C(=O)C,O=C(O)C1NC=2C=CC=CC2C1,O=C1C=2C=NC=CC2C(OC)C1,O=C(OC)C=1C=NC=C(C=C)C1,O=C1C=2C=CN=CC2C(CO)C1,O=[N+]([O-])C(=CC=1C=CC=CC1)C,OC1=CC=2NC=CC2C=C1OC,OC1=CC=2C=CNC2C=C1OC,O=[N+]([O-])C=1C=CC=CC1C2CC2,O=C(OC)C=CC=1C=NC=CC1,[C-]#[N+]C1=CC(=CCC(=O)O)CC1,OC=NC=CC1=CC=C(O)C=C1,[C-]#[N+]C=1C=C(CC1)CCC(=O)O,O=C(N)C=CC1=CC=C(O)C=C1,O=C(O)CC=CC=1C=NC=CC1,O=C(N)C(=O)CC=1C=CC=CC1,N#CC=1C(OC)=CC=CC1OC,N#CC1=CC=C(OC)C=C1OC
220,220,220,220,220,220,220,220,220,220,220,220,220,220,220,220,220,220,220,220,220,220,220,220,220,220,220,220,220,220,220,220
1.0,0.9946824521906206,0.9853605785929623,0.985718768257647,0.9803597907645774,0.9817870560731236,0.9667198169395034,0.9619903385357688,0.9544608922293055,0.9374971733679871,0.9412647492354279,0.9383718142680882,0.938635286003984,0.9326155238969012,0.925838493389016,0.9264019538838314,0.9283027161452725,0.9230068336650263,0.9214830637679196,0.9093415353589376,0.9122477994063689,0.912063307973842,0.9032744279829246,0.8937517090021777,0.8844789952831906,0.8789032737468373,0.8802141451483307,0.875874363438577,0.8548948000914744,0.827658027918426,0.7820051723315659,0.7730513484838484
1.0,0.9750476223653152,0.974249917236935,0.9581949107573564,0.9438216457855384,0.9343732695301966,0.911609899236745,0.8864163978489219,0.8694202313661649,0.8451871617595765,0.8363631128215219,0.8343304960102154,0.8337842799571775,0.8288459707553023,0.8270692571146256,0.8067909100874372,0.7809434738153739,0.7765850729066814,0.7743666894142314,0.7662158582528209,0.7615063351831314,0.7572565324782912,0.7532255521915964,0.7498201950392259,0.7492261612032199,0.7294888712465445,0.7292112952845708,0.6983014670175764,0.6944609575625316,0.65045717517131,0.2672511745692723,0.251141570007209
InChI=1S/C9H9NO2/c11-7-9(6-10-12)8-4-2-1-3-5-8/h1-7,10,12H,InChI=1S/C9H9NO2/c1-7(6-11)8-4-2-3-5-9(8)10-12/h2-7H,1H3,InChI=1S/C9H9NO2/c1-7(12)10-9-5-3-2-4-8(9)6-11/h2-6H,1H3,(H,10,12),InChI=1S/C9H9NO2/c11-9-10-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11),InChI=1S/C9H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h2-3,5,11H,1,4H2,(H,10,12),InChI=1S/C9H9NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-6H,1H3,(H,10,12),InChI=1S/C9H9NO2/c1-6(11)7-3-2-4-8(5-7)9(10)12/h2-5H,1H3,(H2,10,12),InChI=1S/C9H9NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-3,11H,4-5H2,(H,10,12),InChI=1S/C9H9NO2/c1-5-2-8(12)9-7(5)3-6(11)4-10-9/h3-5,11H,2H2,1H3,InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11),InChI=1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12),InChI=1S/C9H9NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5,8,11H,1H3,InChI=1S/C9H9NO2/c1-10-8-4-2-7(6-8)3-5-9(11)12/h3,6H,2,4-5H2,(H,11,12),InChI=1S/C9H9NO2/c1-10-8-4-2-7(6-8)3-5-9(11)12/h4,6H,2-3,5H2,(H,11,12),InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12),InChI=1S/C9H9NO2/c1-6-4-7-2-3-12-9(11)8(7)5-10-6/h4-5H,2-3H2,1H3,InChI=1S/C9H9NO2/c11-5-6-3-9(12)7-1-2-10-4-8(6)7/h1-2,4,6,11H,3,5H2,InChI=1S/C9H9NO2/c1-12-9(11)5-4-8-3-2-6-10-7-8/h2-7H,1H3,InChI=1S/C9H9NO2/c11-7-10-6-5-8-1-3-9(12)4-2-8/h1-7,12H,(H,10,11),InChI=1S/C9H9NO2/c1-3-7-4-8(6-10-5-7)9(11)12-2/h3-6H,1H2,2H3,InChI=1S/C9H9NO2/c1-2-9(11)7-5-3-4-6-8(7)10-12/h3-6H,2H2,1H3,InChI=1S/C9H9NO2/c10-9(12)6-3-7-1-4-8(11)5-2-7/h1-6,11H,(H2,10,12),InChI=1S/C9H9NO2/c1-12-9-4-6-2-3-10-7(6)5-8(9)11/h2-5,10-11H,1H3,InChI=1S/C9H9NO2/c1-12-9-5-7-6(2-3-10-7)4-8(9)11/h2-5,10-11H,1H3,InChI=1S/C9H9NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,InChI=1S/C9H9NO2/c10-9(12)8(11)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12),InChI=1S/C9H9NO2/c1-12-9-4-8(11)7-5-10-3-2-6(7)9/h2-3,5,9H,4H2,1H3,InChI=1S/C9H9NO2/c1-6(11)8-4-3-5-9(10-8)7(2)12/h3-5H,1-2H3,InChI=1S/C9H9NO2/c11-10(12)9-4-2-1-3-8(9)7-5-6-7/h1-4,7H,5-6H2,InChI=1S/C9H9NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-6H,1H3,(H,10,12),InChI=1S/C9H9NO2/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5H,1-2H3,InChI=1S/C9H9NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,1-2H3
163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528,163.063328528
CNP0028719,CNP0285375,CNP0272351,CNP0207381,CNP0247732,CNP0136176,CNP0209482,CNP0075698,CNP0315960,CNP0292518,CNP0110379,CNP0068358,CNP0136707,CNP0334285,CNP0087377,CNP0251579,CNP0075844,CNP0057404,CNP0183329,CNP0167440,CNP0029556,CNP0070658,CNP0018089,CNP0094755,CNP0071475,CNP0113488,CNP0121639,CNP0044968,CNP0066405,CNP0033092,CNP0249728,CNP0189009
C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2,C9H9NO2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,Organooxygen compounds,nan,Benzene and substituted derivatives,nan,nan
O=CC(=CNO)C=1C=CC=CC1,O=NC=1C=CC=CC1C(C=O)C,O=CC=1C=CC=CC1NC(=O)C,O=C1OC(C=2C=CC=CC2)CN1,O=C1NC2=CC=C(O)C=C2CC1,O=CC1=CC=C(C=C1)NC(=O)C,O=C(N)C1=CC=CC(=C1)C(=O)C,O=C1NC=2C(O)=CC=CC2CC1,O=C1C2=NC=C(O)C=C2C(C)C1,O=C1NC=2C=CC=CC2C1(O)C,O=C(O)CC=CC=1C=NC=CC1,O=C1C=2C=CC=CC2C(O)N1C,[C-]#[N+]C1=CC(=CCC(=O)O)CC1,[C-]#[N+]C=1C=C(CC1)CCC(=O)O,O=C(O)C1NC=2C=CC=CC2C1,O=C1OCCC2=CC(=NC=C12)C,O=C1C=2C=CN=CC2C(CO)C1,O=C(OC)C=CC=1C=NC=CC1,OC=NC=CC1=CC=C(O)C=C1,O=C(OC)C=1C=NC=C(C=C)C1,O=NC=1C=CC=CC1C(=O)CC,O=C(N)C=CC1=CC=C(O)C=C1,OC1=CC=2NC=CC2C=C1OC,OC1=CC=2C=CNC2C=C1OC,O=[N+]([O-])C(=CC=1C=CC=CC1)C,O=C(N)C(=O)CC=1C=CC=CC1,O=C1C=2C=NC=CC2C(OC)C1,O=C(C=1N=C(C=CC1)C(=O)C)C,O=[N+]([O-])C=1C=CC=CC1C2CC2,O=C(NC=1C=CC=CC1)C(=O)C,N#CC=1C(OC)=CC=CC1OC,N#CC1=CC=C(OC)C=C1OC
1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645,1645
0.986427015013889,1.0,0.9995530297883451,0.9461481630475961,0.9573307102307422,0.9774614815691692,0.9354506852114283,0.9284716514746381,0.9152425664387914,0.9059585061275806,0.9039316849812907,0.8845332399272745,0.8773568983188379,0.8746807271965897,0.8987048440841429,0.8809681587507058,0.8801728168280548,0.8762526822629424,0.8695991383959314,0.8644537129318932,0.9096403957857025,0.8633319052918168,0.8910027429068795,0.8891467319849176,0.8583817826171994,0.8572330970808744,0.857781755221513,0.8310113470961786,0.855748124197616,0.7978597150745739,0.6636557462583794,0.6552205889886142
1.0,0.913505769087586,0.8633109127516405,0.8479965316744419,0.8432243462970487,0.7832545889640797,0.7408670674346689,0.6903474896021461,0.6666965142469562,0.6543940181802304,0.6397015901234294,0.6257529097863683,0.5531131476955177,0.5355007902906114,0.4684807798372299,0.4514274328820685,0.1146782949709376
InChI=1S/C10H16N2O2/c1-6(2)9-7-4-3-5-8(13)12(7)10(14)11-9/h6-7,9H,3-5H2,1-2H3,(H,11,14),InChI=1S/C10H16N2O2/c1-9-3-11-4-10(2,8(9)14)6-12(5-9)7-13/h7,11H,3-6H2,1-2H3,InChI=1S/C10H16N2O2/c1-5-11-9(13)8(4)6-12(7(2)3)10(11)14/h6-7H,5H2,1-4H3,InChI=1S/C10H16N2O2/c1-6(2)8-9(13)11-7-4-3-5-12(7)10(8)14/h6-8H,3-5H2,1-2H3,(H,11,13),InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13),InChI=1S/C10H16N2O2/c1-3-4-7-6-14-10(2)8(7)5-11-9(13)12-10/h3-4,7-8H,5-6H2,1-2H3,(H2,11,12,13),InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13),InChI=1S/C10H16N2O2/c1-7(2)14-10(13)12-5-8-3-4-11-9(8)6-12/h8-9,11H,1,3-6H2,2H3,InChI=1S/C10H16N2O2/c1-7(13)12-6-8-5-11-4-2-3-9(14-8)10(11)12/h8-10H,2-6H2,1H3,InChI=1S/C10H16N2O2/c11-7-10(14)12-9(13)6-8-4-2-1-3-5-8/h2,4,8H,1,3,5-7,11H2,(H,12,13,14),InChI=1S/C10H16N2O2/c11-9(10(13)14)5-1-2-6-12-7-3-4-8-12/h3-4,7-9H,1-2,5-6,11H2,(H,13,14),InChI=1S/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14),InChI=1S/C10H16N2O2/c1-6(13)11(2)9-8-5-12-4-3-7(14-8)10(9)12/h7-10H,3-5H2,1-2H3,InChI=1S/C10H16N2O2/c1-2-8(13)11-9-7-5-12-4-3-6(14-7)10(9)12/h6-7,9-10H,2-5H2,1H3,(H,11,13),InChI=1S/C10H16N2O2/c1-6(2)8-10(14-5)12-9(13-4)7(3)11-8/h6H,1-5H3,InChI=1S/C10H16N2O2/c1-5(11-13)8-7(12-14)4-6-9(8)10(6,2)3/h6,8-9,13-14H,4H2,1-3H3,InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/p+1
196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.121177752,196.11794909609
CNP0354822,CNP0396559,CNP0221295,CNP0323411,CNP0261443,CNP0132067,CNP0042683,CNP0344735,CNP0115694,CNP0321260,CNP0314920,CNP0104076,CNP0184464,CNP0248366,CNP0159969,CNP0413862,CNP0106394
C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C10H16N2O2,C7H18NO5+
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1NC(C(C)C)C2N1C(=O)CCC2,O=CN1CC2(C(=O)C(C)(CNC2)C1)C,O=C1C(=CN(C(=O)N1CC)C(C)C)C,O=C1NC2N(C(=O)C1C(C)C)CCC2,O=C1NC(C(=O)N2CCCC12)C(C)C,O=C1NCC2C(C=CC)COC2(N1)C,O=C1NC(C(=O)N2CCCCC2)CC1,O=C(OC(=C)C)N1CC2NCCC2C1,O=C(N1CC2OC3CCCN(C2)C13)C,O=C(NC(=O)CC1C=CCCC1)CN,O=C(O)C(N)CCCCN1C=CC=C1,O=C(O)C(N)CCC1C=CC(N)C=C1,O=C(N(C)C1C2OC3CCN(C2)C31)C,O=C(NC1C2OC3CCN(C2)C31)CC,N=1C(OC)=C(N=C(C1OC)C(C)C)C,ON=C(C)C1C(=NO)CC2C1C2(C)C,OCC(O)C(O)C(O)C(O)C[NH2+]C
20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20
1.0,0.9563704341795559,0.9540888467443108,0.9243735985234068,0.9223162164946583,0.8924456790449742,0.871435453693994,0.8476198432589465,0.8346706657628102,0.8293097635801938,0.8289619133288691,0.8152552781349687,0.780368495233671,0.7703176843355534,0.7888784180129107,0.7267631366624158,0.5615766687973237
1.0
InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
CCMSLIB00006118416
Imidazopyrimidines
c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
93453
1.0
1.0
InChI=1S/C9H16N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12)/t6-,7-/m0/s1
CCMSLIB00000211282
Carboxylic acids and derivatives
C[C@H]1C(=O)N[C@H](C(=O)N1)CC(C)C
195
1.0
1.0,0.9249796774621162,0.9152834437751404,0.8527537333965644,0.7560625750949531,0.7232539973209778,0.717030410904344,0.6180345942441782,0.6131250084086027
InChI=1S/C9H16N2O2/c1-2-3-4-5-7-6-8(12)11-9(13)10-7/h7H,2-6H2,1H3,(H2,10,11,12,13),InChI=1S/C9H16N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12),InChI=1S/C9H16N2O2/c1-6(2)4-5-11-8(12)7(3)10-9(11)13/h6-7H,4-5H2,1-3H3,(H,10,13),InChI=1S/C9H16N2O2/c1-4-5(2)7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12),InChI=1S/C9H16N2O2/c1-7(2)10-3-4-11-8(5-10)6-13-9(11)12/h7-8H,3-6H2,1-2H3,InChI=1S/C9H16N2O2/c1-8(12)10-5-3-7-11-6-2-4-9(11)13/h2-7H2,1H3,(H,10,12),InChI=1S/C9H16N2O2/c1-3-4-5-13-7-9(6-10)11-8(2)12/h9H,3-5,7H2,1-2H3,(H,11,12),InChI=1S/C9H16N2O2/c1-3-13-9-4-5-11(2)8(9)10-7(12)6-9/h8H,3-6H2,1-2H3,(H,10,12),InChI=1S/C9H16N2O2/c1-9(2,10)8(13)11-5-3-4-7(11)6-12/h6-7H,3-5,10H2,1-2H3
184.121177752,184.121177752,184.121177752,184.121177752,184.121177752,184.121177752,184.121177752,184.121177752,184.121177752
CNP0368736,CNP0222514,CNP0292602,CNP0313927,CNP0009361,CNP0205490,CNP0345241,CNP0429661,CNP0291890
C9H16N2O2,C9H16N2O2,C9H16N2O2,C9H16N2O2,C9H16N2O2,C9H16N2O2,C9H16N2O2,C9H16N2O2,C9H16N2O2
nan,nan,nan,nan,Diazinanes,nan,nan,nan,nan
O=C1NC(=O)CC(N1)CCCCC,O=C1NC(C(=O)NC1C)CC(C)C,O=C1NC(C(=O)N1CCC(C)C)C,O=C1NC(C(=O)NC1C)C(C)CC,O=C1OCC2N1CCN(C2)C(C)C,O=C(NCCCN1C(=O)CCC1)C,N#CC(NC(=O)C)COCCCC,O=C1NC2N(C)CCC2(OCC)C1,O=CC1N(C(=O)C(N)(C)C)CCC1
31714,31714,31714,31714,31714,31714,31714,31714,31714
0.4846845365308215,1.0,0.36326976348957896,0.9865536707447302,0.33037464612222955,0.3439395498297294,0.34420992833327607,0.3274321696305088,0.30503494245092755
1.0,0.9957871708542914,0.991663978536725,0.9840775296628448,0.9707257578342025,0.9618140981154496,0.9570282168678508,0.9479183031344274,0.9453266605877702,0.9362932182985236,0.930021518574042,0.921616472582282,0.9209870742549112,0.9166229791423136,0.906193578861586,0.8993191757575578,0.8931799208047732,0.8870313813132188,0.8854112583428871,0.8813645217058158,0.8802014209310983,0.8798779215011889,0.8780593278344418,0.8763515043953172,0.8739821877318344,0.8724976657737588,0.8717889539948951,0.8677728387301327,0.8522145903323531,0.8431526008920496,0.8418150470015874,0.8397777783858408,0.8367611008337995,0.832292876121588,0.8215915117713082,0.8089959969357645,0.8044493499496507,0.7973600639770035,0.7805541646657529,0.7778718737686812,0.76838995991965,0.7664820419555033,0.7624889895992281,0.7595522655282747,0.7503346081355944,0.7371600725240132,0.7287896874541583,0.7062723265445767,0.7043146692082207,0.6955520589235581,0.6844380289661265,0.6726150131431866,0.6678571374155456,0.6087452086556439,0.6085804967964297,0.5953569512365541,0.5667458996727801,0.564412703291232,0.5635675363911983,0.5583700970205965,0.5369906951720824,0.5275541799205192,0.4808937659396727,0.4774265533837264,0.3958205985095274,0.3654224432352327,0.2593252618096015
InChI=1S/C11H16O3/c1-3-4-5-9-7-14-11(13)10(9)6-8(2)12/h3-4,8,12H,5-7H2,1-2H3,InChI=1S/C11H16O3/c1-3-4-5-6-10(12)9-7-14-11(13)8(9)2/h3-4,10,12H,5-7H2,1-2H3,InChI=1S/C11H16O3/c1-3-4-5-6-7-9-8-11(2,13)14-10(9)12/h6-8,13H,3-5H2,1-2H3,InChI=1S/C11H16O3/c1-2-3-4-5-6-9-7-10(8-12)14-11(9)13/h5-7,10,12H,2-4,8H2,1H3,InChI=1S/C11H16O3/c1-4-5-6-9-8(2)14-11(12)7-10(9)13-3/h7H,4-6H2,1-3H3,InChI=1S/C11H16O3/c1-3-4-5-6-9-7-10(13-2)8-11(12)14-9/h7-8H,3-6H2,1-2H3,InChI=1S/C11H16O3/c1-3-4-5-6-9-7-14-11(13)10(9)8(2)12/h3-6,8-10,12H,7H2,1-2H3,InChI=1S/C11H16O3/c1-7(2)4-5-9-6-10(12)8(3)11(13)14-9/h6-7,12H,4-5H2,1-3H3,InChI=1S/C11H16O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-4,8,12H,5-7H2,1-2H3,InChI=1S/C11H16O3/c1-3-4-5-6-7-9-8(2)10(12)14-11(9)13/h3-7H2,1-2H3,InChI=1S/C11H16O3/c1-4-8-6-10(12)9(5-7(2)3)11(13)14-8/h6-7,12H,4-5H2,1-3H3,InChI=1S/C11H16O3/c1-3-4-5-6-7-9-8(2)10(12)14-11(9)13/h9H,2-7H2,1H3,InChI=1S/C11H16O3/c1-4-9-10(12)6-8(5-7(2)3)14-11(9)13/h6-7,12H,4-5H2,1-3H3,InChI=1S/C11H16O3/c1-3-4-9-7-10(14-11(9)13)6-5-8(2)12/h6-8,12H,3-5H2,1-2H3,InChI=1S/C11H16O3/c1-8(2)6-9(12)7-11(3)5-4-10(13)14-11/h6H,4-5,7H2,1-3H3,InChI=1S/C11H16O3/c1-7(2)9-4-10(13)6-11(5-9)14-8(3)12/h4,7,11H,5-6H2,1-3H3,InChI=1S/C11H16O3/c1-4-11(3,13)6-5-9-8(2)7-10(12)14-9/h4,7,9,13H,1,5-6H2,2-3H3,InChI=1S/C11H16O3/c1-3-9(12)5-7-10-6-4-8(2)11(13)14-10/h4,6,9,12H,3,5,7H2,1-2H3,InChI=1S/C11H16O3/c1-4-7(3)10-6-9(12)8(5-2)11(13)14-10/h6-7,12H,4-5H2,1-3H3,InChI=1S/C11H16O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-7H2,1-2H3,InChI=1S/C11H16O3/c1-8(2)11(6-4-9(3)12)7-5-10(13)14-11/h4,6,8H,5,7H2,1-3H3,InChI=1S/C11H16O3/c1-3-5-8-6-10(14-11(8)13)7-9(12)4-2/h6,10H,3-5,7H2,1-2H3,InChI=1S/C11H16O3/c1-7(2)3-4-9(12)11-5-8(11)6-14-10(11)13/h7-8H,3-6H2,1-2H3,InChI=1S/C11H16O3/c1-7-4-8(12)6-11(2,3)9(7)5-10(13)14/h4,9H,5-6H2,1-3H3,(H,13,14),InChI=1S/C11H16O3/c1-3-5-7-10(12)8-9(6-4-2)11(13)14/h3,6H,1,4-5,7-8H2,2H3,(H,13,14),InChI=1S/C11H16O3/c1-8-6-7-10(14-11(8)13)5-3-4-9(2)12/h6-7,9,12H,3-5H2,1-2H3,InChI=1S/C11H16O3/c1-7-3-4-9-8(5-12)6-14-11(13-2)10(7)9/h5-7,9-11H,3-4H2,1-2H3,InChI=1S/C11H16O3/c1-8(2)6-5-7-11(4)9(3)13-10(12)14-11/h6H,3,5,7H2,1-2,4H3,InChI=1S/C11H16O3/c1-3-5-7-9(8-12)11(14)10(13)6-4-2/h3-8,10-11,13-14H,1-2H3,InChI=1S/C11H16O3/c1-6(2)3-4-7-5-8(12)10-11(14-10)9(7)13/h3,5,8-13H,4H2,1-2H3,InChI=1S/C11H16O3/c1-4-9-6-5-8(10(12)14-9)7-11(2,3)13/h5-6,13H,4,7H2,1-3H3,InChI=1S/C11H16O3/c1-6(2)9-7(3)10(13-5)8(4)11(12)14-9/h6H,1-5H3,InChI=1S/C11H16O3/c1-3-5-7-9-10(12)8(6-4-2)11(13)14-9/h3,5,7-10,12H,1,4,6H2,2H3,InChI=1S/C11H16O3/c1-3-5-7-10(12)8-9(6-4-2)11(13)14/h3,5-7,10,12H,1,4,8H2,2H3,(H,13,14),InChI=1S/C11H16O3/c1-7(2)8-4-5-11(3)9(13-8)6-10(12)14-11/h8-9H,1,4-6H2,2-3H3,InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3,InChI=1S/C11H16O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-4,7,9H,5-6,8H2,1-2H3,InChI=1S/C11H16O3/c1-3-8(11(13)14-2)7-9-5-4-6-10(9)12/h5,8H,3-4,6-7H2,1-2H3,InChI=1S/C11H16O3/c1-10(2)7-6-9(13)14-11(7,3)5-4-8(10)12/h4-5,7-8,12H,6H2,1-3H3,InChI=1S/C11H16O3/c1-6-4-11(2,3)8-7(9(6)12)5-14-10(8)13/h4,7-8,10,13H,5H2,1-3H3,InChI=1S/C11H16O3/c1-2-3-7-6-14-11-5-10(13)9(12)4-8(7)11/h6,9-10,12-13H,2-5H2,1H3,InChI=1S/C11H16O3/c1-4-5-6-10(9(2)12)7-8-11(13)14-3/h6-8H,4-5H2,1-3H3,InChI=1S/C11H16O3/c1-7-5-4-6-11(13-7)9(3)8(2)10(12)14-11/h7H,4-6H2,1-3H3,InChI=1S/C11H16O3/c1-10(2)6-8-4-7(5-9(12)13)11(10,3)14-8/h5,8H,4,6H2,1-3H3,(H,12,13),InChI=1S/C11H16O3/c1-5-8(2)11(13)14-7-6-9(3)10(4)12/h5H,3,6-7H2,1-2,4H3,InChI=1S/C11H16O3/c1-6-5-11(3,4)10(14)8(7(2)12)9(6)13/h6,8H,5H2,1-4H3,InChI=1S/C11H16O3/c1-11(2,14)6-5-8-7-9(12)3-4-10(8)13/h5-7,10,13-14H,3-4H2,1-2H3,InChI=1S/C11H16O3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12/h4-6H2,1-3H3,(H,13,14),InChI=1S/C11H16O3/c1-11(2,13)9-6-4-8(5-7-9)10(12)14-3/h4,6,13H,5,7H2,1-3H3,InChI=1S/C11H16O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h6-7,12H,4-5H2,1-3H3,InChI=1S/C11H16O3/c1-7-4-9(13)10(2)5-8(12)6-11(10,3)14-7/h4,8,12H,5-6H2,1-3H3,InChI=1S/C9H15N3O2/c1-3-5-9(4-2)6(10)11-8(14)12-7(9)13/h3-5H2,1-2H3,(H3,10,11,12,13,14)/p-1,InChI=1S/C11H16O3/c1-2-3-4-5-8-14-11(12)10-7-6-9-13-10/h6-7,9H,2-5,8H2,1H3,InChI=1S/C11H16O3/c1-8(7-12)5-9-3-4-10(13)11(6-9)14-2/h3-4,6,8,12-13H,5,7H2,1-2H3,InChI=1S/C11H16O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-8,12-13H,3-4H2,1-2H3,InChI=1S/C11H16O3/c1-7-4-11(13)9(6-10(7)12)5-8(2)14-3/h4,6,8,12-13H,5H2,1-3H3,InChI=1S/C11H16O3/c1-7(12)4-9-5-10(14-3)6-11(13)8(9)2/h5-7,12-13H,4H2,1-3H3,InChI=1S/C11H16O3/c1-6(8(3)12)10-4-9(13)5-11(14)7(10)2/h4-6,8,12-14H,1-3H3,InChI=1S/C11H16O3/c1-8-4-5-9(10(13)6-8)11(2,7-12)14-3/h4-6,12-13H,7H2,1-3H3,InChI=1S/C11H16O3/c1-3-14-11(8(2)12)9-4-6-10(13)7-5-9/h4-8,11-13H,3H2,1-2H3,InChI=1S/C11H16O3/c1-8(12)3-2-4-9-5-10(13)7-11(14)6-9/h5-8,12-14H,2-4H2,1H3,InChI=1S/C11H16O3/c1-5-8-6-9(12-2)11(14-4)10(7-8)13-3/h6-7H,5H2,1-4H3,InChI=1S/C11H16O3/c12-10-8-9(10)6-4-2-1-3-5-7-11(13)14/h8H,1-7H2,(H,13,14),InChI=1S/C11H16O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-6,8,12H,3-4,7H2,1-2H3,InChI=1S/C11H16O3/c1-11(2,12)8-5-9(13-3)7-10(6-8)14-4/h5-7,12H,1-4H3,InChI=1S/C11H16O3/c12-7-6-10(13)11(14)8-9-4-2-1-3-5-9/h1-5,10-14H,6-8H2,InChI=1S/C11H16O3/c12-7-11(8-13,9-14)6-10-4-2-1-3-5-10/h1-5,12-14H,6-9H2
196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.10915026791,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372,196.109944372
CNP0353600,CNP0226439,CNP0198766,CNP0134326,CNP0262691,CNP0113349,CNP0304271,CNP0429772,CNP0227070,CNP0145424,CNP0431137,CNP0433724,CNP0151672,CNP0434376,CNP0363647,CNP0418156,CNP0283888,CNP0431822,CNP0311211,CNP0377795,CNP0339143,CNP0355105,CNP0071904,CNP0304973,CNP0435240,CNP0427846,CNP0191949,CNP0361838,CNP0227073,CNP0418423,CNP0436192,CNP0310661,CNP0427980,CNP0287680,CNP0272807,CNP0245641,CNP0002779,CNP0283917,CNP0233782,CNP0414799,CNP0295185,CNP0185061,CNP0263892,CNP0414204,CNP0129648,CNP0213368,CNP0402249,CNP0279491,CNP0169880,CNP0148418,CNP0131582,CNP0054506,CNP0002785,CNP0281039,CNP0301157,CNP0235913,CNP0329188,CNP0262448,CNP0204397,CNP0200965,CNP0087307,CNP0190769,CNP0103844,CNP0252849,CNP0085705,CNP0366268,CNP0153346
C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C9H14N3O2-,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3,C11H16O3
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,Dihydrofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Pyrans,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Phenols,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
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594.376783308,594.376783308,594.3781207000001,594.3767833079999,594.3668873199999,594.3781207000001,594.36688732,594.3781207000001,594.37891480409,594.3767833080001,594.376783308,594.376783308,594.376783308,594.376783308,594.376783308,594.376783308,594.3709100799999,594.376783308,594.376783308,594.3767833079999,594.3767833080001,594.376783308,594.376783308,594.37091008,594.37091008,594.3709100799999,594.3709100799999,594.3767833080001,594.376783308,594.3767833079999,594.3709100799999,594.376783308,594.376783308
CNP0381001,CNP0339046,CNP0422851,CNP0239371,CNP0099748,CNP0422838,CNP0369628,CNP0101890,CNP0165209,CNP0431858,CNP0302300,CNP0108234,CNP0337921,CNP0256280,CNP0260799,CNP0333413,CNP0412267,CNP0258114,CNP0191593,CNP0431541,CNP0337602,CNP0430355,CNP0238366,CNP0286241,CNP0155445,CNP0217812,CNP0329531,CNP0144060,CNP0238126,CNP0174728,CNP0295006,CNP0089158,CNP0257832
C33H54O9,C33H54O9,C34H50N4O5,C33H54O9,C35H50N2O6,C34H50N4O5,C35H50N2O6,C34H50N4O5,C36H52NO6+,C33H54O9,C33H54O9,C33H54O9,C33H54O9,C33H54O9,C33H54O9,C33H54O9,C40H50O4,C33H54O9,C33H54O9,C33H54O9,C33H54O9,C33H54O9,C33H54O9,C40H50O4,C40H50O4,C40H50O4,C40H50O4,C33H54O9,C33H54O9,C33H54O9,C40H50O4,C33H54O9,C33H54O9
nan,nan,nan,nan,Fatty Acyls,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan
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115,115,115,115,115,115,115,115,115,115,115,115,115,115,115,115,115,115,115,115,115,115,115,115,115,115,115,115,115,115,115,115,115
0.9089587082672933,1.0,0.8029878687048241,0.8768393341488404,0.7851274676391461,0.7899933553375702,0.7373698174791662,0.7091094330031434,0.7153051657537494,0.7596196458802719,0.7548715633545758,0.6998900784019082,0.6922760199279828,0.6691991258009035,0.6691991258009035,0.6691991258009035,0.6477298399520073,0.6663385411242082,0.7118435544249085,0.6604616662613122,0.644050880340486,0.658301254275531,0.699540847564889,0.6091820185598062,0.6083079154360275,0.6312814590144478,0.6388665293736808,0.6326682353403087,0.6167885736655206,0.6255816397947056,0.564287115433957,0.5983883831419416,0.6003788537575946
1.0,0.7636116786498462,0.7630667954932383,0.7058931750981937,0.6904091713791609,0.6590865624595984,0.6523719663029982,0.5239933107457531,0.5191553537316101,0.5092070182897173,0.5019047416899737,0.4448714787198084,0.4302090824956215,0.4301742086540172,0.428015992079106,0.3653406199925,0.3539159077972367,0.3318481956933815,0.2621953471933803,0.2499858856522088,0.2496934910691026,0.1614847199774847
InChI=1S/C35H58O10/c1-4-5-6-13-16-31-34(43)23-30(40)21-28(38)19-26(36)18-27(37)20-29(39)22-33(42)24(2)15-12-10-8-7-9-11-14-17-32(41)25(3)45-35(31)44/h7-12,14-15,17,25-34,36-43H,4-6,13,16,18-23H2,1-3H3,InChI=1S/C35H58O10/c1-19(2)16-26-27-11-9-10-25(37)14-12-20(3)13-15-28(43-33(41)24(7)35(42,44-27)31(40)30(26)39)34(8)32(45-34)22(5)17-21(4)29(38)23(6)18-36/h9,11-12,14,17,19-21,23-32,36-40,42H,10,13,15-16,18H2,1-8H3,InChI=1S/C35H58O10/c1-19(2)16-26-27-15-11-14-25(37)13-10-9-12-20(3)31(43-33(41)24(7)35(42,44-27)30(40)29(26)39)34(8)32(45-34)22(5)17-21(4)28(38)23(6)18-36/h10-11,13,15,17,19-21,23-32,36-40,42H,9,12,14,16,18H2,1-8H3,InChI=1S/C35H58O10/c1-16(27(40)31(17(2)33(3,4)5)45-32-30(43)29(42)28(41)26(15-36)44-32)19-8-9-20-18-12-23(37)22-13-24(38)25(39)14-35(22,7)21(18)10-11-34(19,20)6/h16,18-22,24-32,36,38-43H,2,8-15H2,1,3-7H3,InChI=1S/C40H52N3O4/c1-28(23-29-7-3-2-4-8-29)31-9-5-10-32(15-14-31)38(46)27-36(44)16-12-30-13-17-37(45)39(24-30)47-22-19-34(25-35-11-6-20-42-35)33-18-21-43-40(41)26-33/h2-4,6-8,11,13,17-18,20-21,24,26,28,31-32,34,36,38,44-46H,5,9-10,12,14-16,19,22-23,25,27H2,1H3,(H2,41,43)/q-1,InChI=1S/C42H54O5/c1-26(2)9-8-10-27(3)35-17-18-36-34-15-13-28-23-30(19-21-41(28,4)37(34)20-22-42(35,36)5)46-39(43)25-45-29-14-16-32-31-11-6-7-12-33(31)40(44)47-38(32)24-29/h6-7,11-14,16,24,26-27,30,34-37H,8-10,15,17-23,25H2,1-5H3,InChI=1S/C40H51N3O4/c1-2-27-8-3-4-9-34(45)39-28(12-11-27)13-14-29(24-35(39)46)30-15-16-33(44)36(25-30)47-23-18-32(31-17-22-43-38(41)26-31)40(19-5-6-20-40)37-10-7-21-42-37/h7,10,13-17,21-22,25-29,32,34-35,39,42,44-46H,2-6,8-9,18-20,23-24H2,1H3,(H2,41,43)/p+1,InChI=1S/C35H58O10/c1-29(2)20-7-8-21-31(5)13-18(37)27(32(6)11-9-24(45-32)30(3,4)42)35(31,17-36)22(39)14-34(21)16-33(20,34)12-10-23(29)44-28-26(41)25(40)19(38)15-43-28/h18-28,36-42H,7-17H2,1-6H3,InChI=1S/C35H58O10/c1-29(2)18-8-9-19-32(6)27(41)25(40)26(31(5)12-10-22(45-31)30(3,4)42)33(32,7)20(37)14-35(19)16-34(18,35)13-11-21(29)44-28-24(39)23(38)17(36)15-43-28/h17-28,36-42H,8-16H2,1-7H3,InChI=1S/C35H58O10/c1-29(2)19-7-8-20-32(6)27(41)25(40)26(31(5)11-9-22(45-31)30(3,4)42)35(32,17-36)14-13-34(20)16-33(19,34)12-10-21(29)44-28-24(39)23(38)18(37)15-43-28/h18-28,36-42H,7-17H2,1-6H3,InChI=1S/C35H58O10/c1-30(2)11-12-35(43)19(13-30)18-7-8-23-31(3)14-20(38)28(45-29-27(42)26(41)25(40)21(16-36)44-29)32(4,17-37)22(31)9-10-33(23,5)34(18,6)15-24(35)39/h7,19-29,36-43H,8-17H2,1-6H3,InChI=1S/C35H58O10/c1-18(20(3)16-36)8-9-19(2)26-27(39)28(40)31-34(26,5)13-11-25-33(4)12-10-21(14-22(33)23(37)15-35(25,31)41)45-32-30(43-7)29(42-6)24(38)17-44-32/h8-9,14,18-21,23-32,36-41H,10-13,15-17H2,1-7H3,InChI=1S/C39H58O5S/c1-25(2)29-16-21-39(24-43-45(41,42)28-12-10-26(3)11-13-28)23-22-37(8)30(34(29)39)14-15-32-36(7)19-18-33(44-27(4)40)35(5,6)31(36)17-20-38(32,37)9/h10-13,29-34H,1,14-24H2,2-9H3,InChI=1S/C35H58O10/c1-29(2)13-22-31(5)12-19(37)27(32(6)9-8-24(45-32)30(3,4)42)35(31,17-36)23(39)14-34(22)16-33(34)10-7-18(11-21(29)33)44-28-26(41)25(40)20(38)15-43-28/h18-28,36-42H,7-17H2,1-6H3,InChI=1S/C35H58O10/c1-18(36)23-12-15-35(39)25-9-8-21-16-22(10-13-33(21,4)24(25)11-14-34(23,35)5)44-27-17-26(40-6)30(20(3)42-27)45-32-29(38)31(41-7)28(37)19(2)43-32/h8,18-20,22-32,36-39H,9-17H2,1-7H3,InChI=1S/C35H58O10/c1-17(2)19(10-13-36)7-6-18(3)27-24(38)15-22-26-21(9-12-35(22,27)5)34(4)11-8-20(14-23(34)28(39)30(26)41)44-33-32(43)31(42)29(40)25(16-37)45-33/h10,17-18,20,22-25,27-33,36-43H,6-9,11-16H2,1-5H3,InChI=1S/C35H58O10/c1-18(2)20(9-13-36)7-6-19(3)28-26(39)15-22-23-16-25(38)24-14-21(44-32-31(42)30(41)29(40)27(17-37)45-32)8-10-34(24,5)35(23,43)12-11-33(22,28)4/h9,16,18-19,21-22,24-32,36-43H,6-8,10-15,17H2,1-5H3,InChI=1S/C35H58O10/c1-18-28(36)26(40-6)17-27(42-18)44-20(3)35(39)15-12-25-23-9-8-21-16-22(10-13-33(21,4)24(23)11-14-34(25,35)5)45-32-30(38)31(41-7)29(37)19(2)43-32/h8-9,18-32,36-39H,10-17H2,1-7H3,InChI=1S/C36H54N4O6/c1-31(2)27-14-19-35(7)28(12-10-23-24(13-18-34(23,35)6)36(8)20-16-30(46-36)32(3,4)41)33(27,5)17-15-29(31)38-37-25-11-9-22(39(42)43)21-26(25)40(44)45/h9,11,21,23-24,27-28,30,37,41H,10,12-20H2,1-8H3,InChI=1S/C35H58O10/c1-18(17-43-20(3)37)7-6-8-19(2)24-15-25(39)29-28-23(10-12-35(24,29)5)34(4)11-9-22(38)13-21(34)14-26(28)44-33-32(42)31(41)30(40)27(16-36)45-33/h14,18-19,22-33,36,38-42H,6-13,15-17H2,1-5H3,InChI=1S/C35H58O10/c1-18(17-43-20(3)37)7-6-8-19(2)23-9-10-24-29-25(15-28(39)35(23,24)5)34(4)12-11-22(38)13-21(34)14-26(29)44-33-32(42)31(41)30(40)27(16-36)45-33/h13,18-19,22-33,36,38-42H,6-12,14-17H2,1-5H3,InChI=1S/C35H58O10/c1-18(7-10-23(37)30(2,3)43)19-11-12-32(5)21-8-9-22-33(6,29(41)42)25(45-28-27(40)26(39)20(36)16-44-28)15-24(38)35(22)17-34(21,35)14-13-31(19,32)4/h18-28,36-40,43H,7-17H2,1-6H3,(H,41,42)
638.4029980559999,638.402998056,638.402998056,638.402998056,638.39633072391,638.3971248280001,638.3952335640901,638.402998056,638.402998056,638.402998056,638.402998056,638.4029980559999,638.400495956,638.402998056,638.4029980559999,638.4029980559999,638.4029980559999,638.402998056,638.404335448,638.4029980559999,638.402998056,638.4029980560001
CNP0128096,CNP0342504,CNP0295325,CNP0359826,CNP0023814,CNP0143935,CNP0420098,CNP0196286,CNP0265834,CNP0119460,CNP0339809,CNP0283329,CNP0373921,CNP0168828,CNP0187841,CNP0122602,CNP0120021,CNP0195281,CNP0080501,CNP0227497,CNP0427285,CNP0125874
C35H58O10,C35H58O10,C35H58O10,C35H58O10,C40H52N3O4-,C42H54O5,C40H52N3O4+,C35H58O10,C35H58O10,C35H58O10,C35H58O10,C35H58O10,C39H58O5S,C35H58O10,C35H58O10,C35H58O10,C35H58O10,C35H58O10,C36H54N4O6,C35H58O10,C35H58O10,C35H58O10
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives
O=C1OC(C)C(O)C=CC=CC=CC=CC=C(C)C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)C1CCCCCC,O=C1OC(CCC(C=CC(O)CC=CC2OC(O)(C(O)C(O)C2CC(C)C)C1C)C)C3(OC3C(=CC(C)C(O)C(C)CO)C)C,O=C1OC(C(C)CCC=CC(O)CC=CC2OC(O)(C(O)C(O)C2CC(C)C)C1C)C3(OC3C(=CC(C)C(O)C(C)CO)C)C,O=C1CC2C3CCC(C(C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C(=C)C(C)(C)C)C3(C)CCC2C5(C)CC(O)C(O)CC15,OC1=CC=C(C=C1OCCC(C=2C=CN=C(N)C2)CC=3N=C[CH-]C3)CCC(O)CC(O)C4CCCC(CC4)C(C)CC=5C=CC=CC5,O=C1OC=2C=C(OCC(=O)OC3CC4=CCC5C(CCC6(C)C(CCC56)C(C)CCCC(C)C)C4(C)CC3)C=CC2C=7C=CC=CC17,OC1=CC=C(C=C1OCCC(C2=CC=[NH+]C(N)=C2)C3(C4=CC=CN4)CCCC3)C5C=CC6C#CC(CC)CCCCC(O)C6C(O)C5,OCC12C(O)CC34CC54CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC3C2(C)CC(O)C1C7(OC(CC7)C(O)(C)C)C,OC1COC(OC2CCC34CC54CC(O)C6(C)C(C(O)C(O)C6(C)C5CCC3C2(C)C)C7(OC(CC7)C(O)(C)C)C)C(O)C1O,OCC12CCC34CC54CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC3C2(C)C(O)C(O)C1C7(OC(CC7)C(O)(C)C)C,OCC1OC(OC2C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(O)C(O)CC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O,OCC(C)C(C=CC(C)C1C(O)C(O)C2C3(O)CC(O)C4=CC(OC5OCC(O)C(OC)C5OC)CCC4(C)C3CCC12C)C,O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(COS(=O)(=O)C6=CC=C(C=C6)C)CCC43C)C1(C)C)C,OCC12C(O)CC34CC54CCC(OC6OCC(O)C(O)C6O)CC5C(C)(C)CC3C2(C)CC(O)C1C7(OC(CC7)C(O)(C)C)C,OC(C)C1CCC2(O)C3CC=C4CC(OC5OC(C)C(OC6OC(C)C(O)C(OC)C6O)C(OC)C5)CCC4(C)C3CCC12C,OCC=C(CCC(C)C1C(O)CC2C3=C(CCC21C)C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)CC4C(O)C3O)C(C)C,OCC=C(CCC(C)C1C(O)CC2C3=CC(O)C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3(O)CCC21C)C(C)C,OC1C(OC(C)C(O)C1OC)OC2CCC3(C)C(C=CC4C3CCC5(C)C4CCC5(O)C(OC6OC(C)C(O)C(OC)C6)C)C2,O=N(=O)C1=CC=C(NN=C2CCC3(C)C(CCC4(C)C3CCC5C(CCC54C)C6(OC(CC6)C(O)(C)C)C)C2(C)C)C(=C1)N(=O)=O,O=C(OCC(C)CCCC(C)C1CC(O)C2C3C(OC4OC(CO)C(O)C(O)C4O)C=C5CC(O)CCC5(C)C3CCC12C)C,O=C(OCC(C)CCCC(C)C1CCC2C3C(OC4OC(CO)C(O)C(O)C4O)CC5=CC(O)CCC5(C)C3CC(O)C12C)C,O=C(O)C1(C)C(OC2OCC(O)C(O)C2O)CC(O)C34CC54CCC6(C)C(CCC6(C)C5CCC13)C(C)CCC(O)C(O)(C)C
179,179,179,179,179,179,179,179,179,179,179,179,179,179,179,179,179,179,179,179,179,179
1.0,0.881481129674974,0.8812170470364773,0.8147427552740268,0.7238148566316881,0.7282475153066121,0.7027455639396312,0.6896790853276744,0.6873343249185202,0.6825127725539697,0.7254782838096467,0.6920104397666256,0.6093047267879413,0.6442087937223528,0.6813141367099432,0.6609199717418764,0.6528705531585849,0.6400973417894058,0.5106079614307981,0.6304826722625365,0.6286655898117831,0.5284079357920289
1.0,0.9885663412860596,0.9816332301808888,0.97958755409412,0.9784689497668628,0.977734415724441,0.9772022573861184,0.9712741282933148,0.9664372733432371,0.9632218673307488,0.9567884929993838,0.9565967900408248,0.95630573659358,0.952685821188072,0.9514958878601838,0.950938891094591,0.9420108385150224,0.938026356344412,0.9378882809687292,0.9341636865346574,0.9305252438311934,0.9299774690352678,0.929771898412042,0.9289258103330664,0.9114090292756082,0.8950886306933941,0.8824931021108177,0.8818596022449273,0.8791211527303148,0.8759290472592858,0.875234040867962,0.8732222789945555,0.8706881335156595,0.869773882616992,0.8693034858823204,0.8646487701033841,0.8641273465050229,0.861222956614764,0.8529877868683773,0.8483726179301567,0.8358362869114299,0.8271471099612986,0.7870320749289699,0.786808807480732,0.7755806043836545,0.7566681970903572,0.7446382760361279
InChI=1S/C8H9NO3/c9-7(8(11)12)5-2-1-3-6(10)4-5/h1-4,7,10H,9H2,(H,11,12),InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12),InChI=1S/C8H9NO3/c1-5(9-12)7-3-2-6(10)4-8(7)11/h2-4,10-12H,1H3,InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)8(10)9-11/h2-5,11H,1H3,(H,9,10),InChI=1S/C8H9NO3/c1-9-7-3-2-5(10)4-6(7)8(11)12/h2-4,9-10H,1H3,(H,11,12),InChI=1S/C8H9NO3/c1-12-8-4-6(5-9-11)2-3-7(8)10/h2-5,10-11H,1H3,InChI=1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12),InChI=1S/C8H9NO3/c10-7-3-1-6(2-4-7)9-5-8(11)12/h1-4,9-10H,5H2,(H,11,12),InChI=1S/C8H9NO3/c10-5-4-9-3-1-2-7(6-9)8(11)12/h1-3,6,10H,4-5H2,InChI=1S/C8H9NO3/c1-5(9-12)7-4-6(10)2-3-8(7)11/h2-4,10-12H,1H3,InChI=1S/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1,3-6,10H,2H2,(H,9,11,12),InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11),InChI=1S/C8H9NO3/c1-2-8(12)4-6(9-5-10)3-7(8)11/h2-3,5,12H,1,4H2,(H,9,10),InChI=1S/C8H9NO3/c10-4-1-2-5-6(3-4)8(12)9-7(5)11/h1-2,4-6,10H,3H2,(H,9,11,12),InChI=1S/C8H9NO3/c10-5-3-6(11)8(12)7-4(5)1-2-9-7/h1-2,6,8-9,11-12H,3H2,InChI=1S/C8H9NO3/c9-7(11)5-8(12)3-1-6(10)2-4-8/h1-4,12H,5H2,(H2,9,11),InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3,InChI=1S/C8H9NO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,9H2,1H3,(H,10,11),InChI=1S/C8H9NO3/c9-7(8(10)11)12-6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11),InChI=1S/C8H9NO3/c1-2-12-7-4-3-6(5-9-7)8(10)11/h3-5H,2H2,1H3,(H,10,11),InChI=1S/C8H9NO3/c1-4-7(11)5(9-2)3-6(10)8(4)12/h3,9,12H,1-2H3,InChI=1S/C8H9NO3/c1-6(11)7(3-10)2-8-4-12-5-9-8/h2-6,11H,1H3,InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3,InChI=1S/C8H9NO3/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,9-10H,1-2H3,InChI=1S/C8H9NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3,7-8,11-12H,1,4H2,InChI=1S/C8H9NO3/c1-6-2-3-8(9(11)12)4-7(6)5-10/h2-4,10H,5H2,1H3,InChI=1S/C8H9NO3/c9-8(12)4-5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2,(H2,9,12),InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3,InChI=1S/C8H9NO3/c10-6-1-4-5(2-7(6)11)9-3-8(4)12/h1-2,8-12H,3H2,InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,9H2,1H3,InChI=1S/C8H9NO3/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4,10H,9H2,1H3,InChI=1S/C8H9NO3/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-4,10H,5-6H2,InChI=1S/C8H9NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4,9H2,InChI=1S/C8H9NO3/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,10H,9H2,1H3,InChI=1S/C8H9NO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,9H2,1H3,InChI=1S/C8H9NO3/c1-12-7-3-2-5(8(9)11)4-6(7)10/h2-4,10H,1H3,(H2,9,11),InChI=1S/C8H9NO3/c1-12-7-4-5(8(9)11)2-3-6(7)10/h2-4,10H,1H3,(H2,9,11),InChI=1S/C8H9NO3/c9-8(11)12-5-6-1-3-7(10)4-2-6/h1-4,10H,5H2,(H2,9,11),InChI=1S/C8H9NO3/c1-6(10)8(11)3-2-7-4-12-5-9-7/h2-6,10H,1H3,InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(9)11)7(10)4-5/h2-4,10H,1H3,(H2,9,11),InChI=1S/C8H9NO3/c1-5(10)9-7-4-6(11)2-3-8(7)12/h2-4,11-12H,1H3,(H,9,10),InChI=1S/C8H9NO3/c1-9-5-6(8(11)12-2)3-4-7(9)10/h3-5H,1-2H3,InChI=1S/C8H9NO3/c1-2-12-8(11)7-4-3-6(5-10)9-7/h3-5,9H,2H2,1H3,InChI=1S/C8H9NO3/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3H,9H2,1-2H3,InChI=1S/C8H9NO3/c1-4(10)8(11)3-5(9-2)6-7(8)12-6/h3-4,6-7,10-11H,1H3,InChI=1S/C8H9NO3/c1-6-7(9(10)11)4-3-5-8(6)12-2/h3-5H,1-2H3,InChI=1S/C8H9NO3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3
167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.05824314799997,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148,167.058243148
CNP0183373,CNP0106681,CNP0203065,CNP0348259,CNP0196868,CNP0416336,CNP0239974,CNP0287419,CNP0079926,CNP0327949,CNP0003042,CNP0141530,CNP0112720,CNP0003043,CNP0200242,CNP0205492,CNP0048630,CNP0018066,CNP0333196,CNP0230094,CNP0080303,CNP0256515,CNP0119632,CNP0074250,CNP0212922,CNP0356204,CNP0087042,CNP0023118,CNP0170270,CNP0083419,CNP0205300,CNP0085572,CNP0133774,CNP0330742,CNP0026548,CNP0428552,CNP0200127,CNP0435961,CNP0324014,CNP0206095,CNP0134433,CNP0334743,CNP0157838,CNP0353528,CNP0337138,CNP0245932,CNP0190391
C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3,C8H9NO3
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,Benzene and substituted derivatives
O=C(O)C(N)C=1C=CC=C(O)C1,O=C(O)C(N)C1=CC=C(O)C=C1,ON=C(C1=CC=C(O)C=C1O)C,O=C(NO)C1=CC=C(OC)C=C1,O=C(O)C1=CC(O)=CC=C1NC,ON=CC1=CC=C(O)C(OC)=C1,O=C(O)C1=CC=C(C(O)=C1N)C,O=C(O)CNC1=CC=C(O)C=C1,O=C([O-])C1=CC=C[N+](=C1)CCO,ON=C(C1=CC(O)=CC=C1O)C,O=C1NC(=O)C2C(O)C=CCC12,O=C(O)C=1C=CC=C(OC)C1N,O=CNC1=CC(=O)C(O)(C=C)C1,O=C1NC(=O)C2CC(O)C=CC12,O=C1C=2C=CNC2C(O)C(O)C1,O=C1C=CC(O)(C=C1)CC(=O)N,O=CC1=CN=C(C(O)=C1CO)C,O=C(O)C1=CC=C(N)C(OC)=C1,O=C(O)C(OC=1C=CC=CC1)N,O=C(O)C1=CN=C(OCC)C=C1,O=C1C=C(NC)C(=O)C(=C1O)C,O=CC(=CC=1N=COC1)C(O)C,O=CC1=C(O)C(=NC=C1CO)C,O=C1OC(=CC(O)=C1C(=N)C)C,N#CCC1=CC(O)C(O)CC1=O,O=[N+]([O-])C1=CC=C(C(=C1)CO)C,O=C(N)CC1=CC=C(O)C(O)=C1,O=C(OC)C1=CC=C(O)C(N)=C1,OC=1C=C2NCC(O)C2=CC1O,O=C(OC)C1=CC=C(N)C(O)=C1,O=C(OC)C1=CC(O)=CC=C1N,O=[N+]([O-])CCC1=CC=C(O)C=C1,O=C(C1=CC=C(O)C(O)=C1)CN,O=C(OC)C=1C=C(O)C=C(N)C1,O=C(OC)C1=CC=C(N)C=C1O,O=C(N)C1=CC=C(OC)C(O)=C1,O=C(N)C1=CC=C(O)C(OC)=C1,O=C(OCC1=CC=C(O)C=C1)N,O=C(C=CC=1N=COC1)C(O)C,O=C(N)C1=CC=C(OC)C=C1O,O=C(NC1=CC(O)=CC=C1O)C,O=C(OC)C=1C=CC(=O)N(C1)C,O=CC1=CC=C(N1)C(=O)OCC,O=C1OC(=CC(=O)C1=C(N)C)C,[C-]#[N+]C1=CC(O)(C(O)C)C2OC12,O=[N+]([O-])C=1C=CC=C(OC)C1C,O=[N+]([O-])C1=CC=C(OC)C=C1C
208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208,208
1.0,0.9951362267615261,0.9852202206762507,0.9815039638756984,0.9893556993320779,0.976819671311095,0.9865370699951281,0.9770791472653966,0.9715216156318371,0.974028098484514,0.9479112395159569,0.9761095963448202,0.9494150520963712,0.9462065564681614,0.9669353341423894,0.9445904476659451,0.9673727859934858,0.9651195715984902,0.9461581463984673,0.9557306922877674,0.9358183255097576,0.9355138449929793,0.9591519091282203,0.9376929999625672,0.9237865337883112,0.9361233448461095,0.9380306096081775,0.9344424415852415,0.9355291920915925,0.932313907274063,0.9334883104269616,0.9272592546585201,0.9333570616522909,0.9259097362024604,0.9308398230035899,0.923399561280865,0.9219261339704433,0.9213695374709111,0.8950300352206334,0.9239548078417594,0.9080233787973471,0.901648308156467,0.8787574211524444,0.8593631306174759,0.854004141089879,0.8716615215418574,0.8666114211890198
1.0,0.9637533026736484,0.9516969280490964,0.9398473939358472,0.8928132370395074,0.8822111482075854,0.8820305655512161,0.8749146860333437,0.7561525867910232,0.7561390033863801,0.7139531568970655,0.3874000834405741
InChI=1S/C9H10N2/c1-9(11,7-10)8-5-3-2-4-6-8/h2-6H,11H2,1H3,InChI=1S/C9H10N2/c1-6-3-4-8-7(2)10-11-9(8)5-6/h3-5H,1-2H3,(H,10,11),InChI=1S/C9H10N2/c1-6-3-7(2)9-8(4-6)5-10-11-9/h3-5H,1-2H3,(H,10,11),InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11),InChI=1S/C9H10N2/c1-7-6-10-8(2)9-4-3-5-11(7)9/h3-6H,1-2H3,InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11),InChI=1S/C9H10N2/c1-7-6-11-5-3-4-9(11)8(2)10-7/h3-6H,1-2H3,InChI=1S/C9H10N2/c1-7-8(2)11-5-3-4-9(11)6-10-7/h3-6H,1-2H3,InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2,InChI=1S/C9H10N2/c1-2-6-10-8(4-1)9-5-3-7-11-9/h1-2,4,6H,3,5,7H2,InChI=1S/C9H10N2/c10-11-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6,10H2,InChI=1S/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2
146.08439832,146.08439832,146.08439832,146.08439832,146.08439832,146.08439832,146.08439832,146.08439832,146.08439832,146.08439832,146.08439832,146.08439832
CNP0276998,CNP0075999,CNP0176125,CNP0082942,CNP0234183,CNP0080017,CNP0323235,CNP0185116,CNP0187035,CNP0240806,CNP0078710,CNP0174270
C9H10N2,C9H10N2,C9H10N2,C9H10N2,C9H10N2,C9H10N2,C9H10N2,C9H10N2,C9H10N2,C9H10N2,C9H10N2,C9H10N2
Organonitrogen compounds,nan,nan,nan,nan,nan,nan,nan,Pyridines and derivatives,nan,nan,nan
N#CC(N)(C=1C=CC=CC1)C,N=1NC(=C2C=CC(=CC12)C)C,N1=CC=2C=C(C=C(C2N1)C)C,N1=CNC=2C=C(C(=CC12)C)C,N=1C=C(N2C=CC=C2C1C)C,N=1C=2C=CC=CC2NC1CC,N=1C(=CN2C=CC=C2C1C)C,N1=CC2=CC=CN2C(=C1C)C,N=1C=CC=C(C1)C2=NCCC2,N1=CC=CC=C1C2=NCCC2,N(N)=C1C=2C=CC=CC2CC1,NCC1=CNC=2C=CC=CC21
248,248,248,248,248,248,248,248,248,248,248,248
1.0,0.9624134339231759,0.9568554295673529,0.9514006102142908,0.9243049597761206,0.9177665433267543,0.918888246834339,0.912097975646141,0.8579658959084219,0.8585394930801513,0.8438689116254985,0.657442647309419
1.0,0.9275424295783896,0.9275424295783896,0.8991725914838845,0.8944056848533167,0.880255132722215,0.8788547316168456,0.8788426032404162,0.8645839816135253,0.846663543863793,0.8451594620488517,0.835272161526684,0.646807985428506,0.6433195014920416,0.6347356785931388
InChI=1S/C6H7NO2/c1-5-2-3-6(9-5)4-7-8/h2-4,8H,1H3,InChI=1S/C6H7NO2/c1-4-2-5(6(8)9)7-3-4/h2-3,7H,1H3,(H,8,9),InChI=1S/C6H7NO2/c1-4-2-3-7-5(4)6(8)9/h2-3,7H,1H3,(H,8,9),InChI=1S/C6H7NO2/c1-4-6(9)5(8)2-3-7-4/h2-3,9H,1H3,(H,7,8),InChI=1S/C6H7NO2/c8-6(9)5-2-1-3-7-4-5/h1-2,4-5H,3H2,(H,8,9),InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2,InChI=1S/C6H7NO2/c1-4-3-7-6(9)2-5(4)8/h2-3H,1H3,(H2,7,8,9),InChI=1S/C6H7NO2/c1-4-2-5(8)7-6(9)3-4/h2-3H,1H3,(H2,7,8,9),InChI=1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2,InChI=1S/C6H7NO2/c8-4-5-1-2-6(9)3-7-5/h1-3,8-9H,4H2,InChI=1S/C6H7NO2/c8-5-7-4-6-2-1-3-9-6/h1-3,5H,4H2,(H,7,8),InChI=1S/C6H7NO2/c1-9-6-5(8)3-2-4-7-6/h2-4,8H,1H3,InChI=1S/C6H7NO2/c1-4-3-5(8)7(2)6(4)9/h3H,1-2H3,InChI=1S/C6H7NO2/c1-9-6-4-7-3-2-5(6)8/h2-4H,1H3,(H,7,8),InChI=1S/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3
125.047678464,125.047678464,125.047678464,125.047678464,125.047678464,125.047678464,125.047678464,125.047678464,125.047678464,125.047678464,125.047678464,125.047678464,125.047678464,125.047678464,125.047678464
CNP0143047,CNP0109431,CNP0198389,CNP0416033,CNP0025301,CNP0176630,CNP0017901,CNP0028519,CNP0146563,CNP0288074,CNP0029329,CNP0055948,CNP0017910,CNP0190346,CNP0239045
C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2,C6H7NO2
nan,nan,nan,nan,nan,Phenols,nan,nan,nan,nan,nan,nan,nan,nan,nan
ON=CC=1OC(=CC1)C,O=C(O)C1=CC(=CN1)C,O=C(O)C=1NC=CC1C,O=C1C=CNC(=C1O)C,O=C(O)C1C=NCC=C1,OC1=CC=C(O)C(N)=C1,O=C1C=C(O)C(=CN1)C,OC=1N=C(O)C=C(C1)C,O=CC1=CC=C(N1)CO,OC1=CN=C(C=C1)CO,O=CNCC=1OC=CC1,OC1=CC=CN=C1OC,O=C1C=C(C(=O)N1C)C,O=C1C=CNC=C1OC,O=C(OC)C1=CC=CN1
49,49,49,49,49,49,49,49,49,49,49,49,49,49,49
1.0,0.9847491818800425,0.9865597556716516,0.9611913978560784,0.9458623417928113,0.9668034492982596,0.9528057229741158,0.9483059692198512,0.9559038061984722,0.949155891482354,0.9202645930543675,0.9249950394066057,0.8123936979023569,0.8207428387426661,0.8478254710846925
1.0,0.9933752973547874
InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
107.03711378,107.03711378
CNP0343249,CNP0275958
C6H5NO,C6H5NO
nan,nan
O=CC1=NC=CC=C1,O=CC=1C=NC=CC1
91,91
1.0,0.9777649431635842
1.0,0.9897116138565052,0.9897116138565052,0.9893128047788252,0.9893128047788252,0.9893128047788252,0.8367282856052013,0.8367282856052013,0.8367282856052013,0.8091264950240503,0.7534943683427577,0.7413302935127043,0.5902749774998434,0.4804250751323999,0.2691895262362366,0.2691895262362366,0.1373529196559028
InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8),InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2,InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2,InChI=1S/C6H7NO/c1-5-2-6(8)4-7-3-5/h2-4,8H,1H3,InChI=1S/C6H7NO/c1-5-2-3-6(8)4-7-5/h2-4,8H,1H3,InChI=1S/C6H7NO/c1-5-6(8)3-2-4-7-5/h2-4,8H,1H3,InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2,InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2,InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2,InChI=1S/C6H7NO/c1-5-4-6(8)2-3-7-5/h2-4H,1H3,(H,7,8),InChI=1S/C6H7NO/c1-5-2-3-6(4-8)7-5/h2-4,7H,1H3,InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3,InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3,InChI=1S/C6H7NO/c1-6(8)7-4-2-3-5-7/h2-5H,1H3,InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3,InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3,InChI=1S/C6H7NO/c7-8-6-4-2-1-3-5-6/h1-5H,7H2
109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844,109.052763844
CNP0085670,CNP0208151,CNP0397488,CNP0135310,CNP0164492,CNP0418507,CNP0115137,CNP0149529,CNP0172517,CNP0308761,CNP0263778,CNP0200282,CNP0330162,CNP0238192,CNP0086328,CNP0181639,CNP0086444
C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO,C6H7NO
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1C=CC(=CN1)C,OCC=1C=NC=CC1,OCC=1C=CN=CC1,OC1=CN=CC(=C1)C,OC1=CN=C(C=C1)C,OC1=CC=CN=C1C,OC=1C=CC=CC1N,OC1=CC=C(N)C=C1,OC1=CC=CC(N)=C1,OC=1C=CN=C(C1)C,O=CC1=CC=C(N1)C,O=C(C1=CC=CN1)C,O=CC1=CC=CN1C,O=C(N1C=CC=C1)C,N=1C=CC=CC1OC,N=1C=CC=C(OC)C1,O(N)C=1C=CC=CC1
18209,18209,18209,18209,18209,18209,18209,18209,18209,18209,18209,18209,18209,18209,18209,18209,18209
1.0,0.9942869634437138,0.9932567176560337,0.9944693405454431,0.9950384101923992,0.9950632577998288,0.9087528298978339,0.9089088737462545,0.908834086799856,0.8937784010661697,0.8621323962122734,0.8592237074281317,0.771122792111927,0.7097924237910775,0.5945570993195686,0.5942959689189591,0.5215335934044939
1.0,1.0,1.0,1.0
InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2,InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2,InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2,InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
,,,
CCMSLIB00005883158,CCMSLIB00005883158,CCMSLIB00005883158,CCMSLIB00005883158
,,,
Benzene and substituted derivatives,Benzene and substituted derivatives,Benzene and substituted derivatives,Benzene and substituted derivatives
NCCC1=CC=C(O)C=C1,NCCC1=CC=C(O)C=C1,NCCC1=CC=C(O)C=C1,NCCC1=CC=C(O)C=C1
68,68,68,68
1.0,1.0,1.0,1.0
1.0,0.9417673809416892,0.8342066024259319,0.8337784111806671,0.7553186323967789,0.7459732542922006,0.6726151681668266,0.6698168759724445,0.6487213842320818,0.6469931119550516,0.6437321441966136,0.6424558219553275,0.641359964497644,0.6361623325217356,0.6361623325217356,0.6361623325217356,0.6322409509128978,0.6311560690094089,0.6269091582652885,0.622040508587546,0.6213723405090591,0.6023759810550318,0.601444095607139,0.5968543719747975,0.5883028037343493,0.5883028037343493,0.5835000056512444,0.5784903095914015,0.5028148624109369,0.4829153288955575,0.4387351458664968,0.4344127678767373,0.4290764028881221,0.4274695556844642,0.3990802397802333,0.3857564591209697,0.3790463213383607,0.3535495886820523,0.3292117253999733,0.3167154256657126,0.3148266544751883,0.2971600621047738,0.2904064628802343,0.2898789033975415,0.2778965455134968,0.1902627883000075
InChI=1S/C11H15NO2/c1-9(13)12-8-7-10-3-5-11(14-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,12,13),InChI=1S/C11H15NO2/c1-9(13)12-8-11(14)7-10-5-3-2-4-6-10/h2-6,11,14H,7-8H2,1H3,(H,12,13),InChI=1S/C9H12N4O/c1-14-8-4-2-7(3-5-8)6-12-13-9(10)11/h2-6H,1H3,(H4,10,11,13)/p+1,InChI=1S/C11H15NO2/c1-2-4-10(5-3-1)14-11-8-12-6-7-13-9-11/h1-5,11-12H,6-9H2,InChI=1S/C11H15NO2/c1-9(13)12-11(8-14-2)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,12,13),InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13),InChI=1S/C11H15NO2/c1-9(14)12-11(8-13)7-10-5-3-2-4-6-10/h2-6,11,13H,7-8H2,1H3,(H,12,14),InChI=1S/C11H15NO2/c1-8-4-6-9(7-5-8)11(2,3)10(13)14-12/h4-7H,12H2,1-3H3,InChI=1S/C11H15NO2/c1-12-6-5-8-3-4-10(14-2)11(13)9(8)7-12/h3-4,13H,5-7H2,1-2H3,InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3,InChI=1S/C11H15NO2/c1-7-5-11(13)9-6-8(14-2)3-4-10(9)12-7/h3-4,6-7,11-13H,5H2,1-2H3,InChI=1S/C11H15NO2/c1-13-10-4-3-8-5-6-12-7-9(8)11(10)14-2/h3-4,12H,5-7H2,1-2H3,InChI=1S/C11H15NO2/c1-12-4-3-8-5-10(13)11(14-2)6-9(8)7-12/h5-6,13H,3-4,7H2,1-2H3,InChI=1S/C11H15NO2/c1-2-3-7-14-11(13)9-5-4-6-10(12)8-9/h4-6,8H,2-3,7,12H2,1H3,InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3,InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3,InChI=1S/C11H15NO2/c1-7-8-3-4-10(13)11(14)9(8)5-6-12(7)2/h3-4,7,13-14H,5-6H2,1-2H3,InChI=1S/C11H15NO2/c1-7-10-8(5-6-12-7)3-4-9(14-2)11(10)13/h3-4,7,12-13H,5-6H2,1-2H3,InChI=1S/C11H15NO2/c1-7-9-6-10(13)11(14-2)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3,InChI=1S/C11H15NO2/c1-7(2)9-5-4-8(3)10(6-12-14)11(9)13/h4-7,9,14H,1-3H3,InChI=1S/C11H15NO2/c1-3-12-10-8-6-5-7-9(10)11(13)14-4-2/h5-8,12H,3-4H2,1-2H3,InChI=1S/C11H15NO2/c1-3-12-10-7-5-9(6-8-10)11(13)14-4-2/h5-8,12H,3-4H2,1-2H3,InChI=1S/C11H15NO2/c1-7-9-6-11(14)10(13)5-8(9)3-4-12(7)2/h5-7,13-14H,3-4H2,1-2H3,InChI=1S/C11H15NO2/c1-12-4-3-10-8(7-12)5-9(13)6-11(10)14-2/h5-6,13H,3-4,7H2,1-2H3,InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3,InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8H,7,12H2,1-2H3,InChI=1S/C11H15NO2/c1-11(2)8-6-10(14)9(13)5-7(8)3-4-12-11/h5-6,12-14H,3-4H2,1-2H3,InChI=1S/C11H15NO2/c1-12(2,3)10(11(13)14)9-7-5-4-6-8-9/h4-8,10H,1-3H3,InChI=1S/C11H15NO2/c1-12-7-2-3-8(12)11-9(13)4-5-14-10(11)6-7/h7-8H,2-6H2,1H3,InChI=1S/C11H15NO2/c1-11(2,14)8-12-10(13)9-6-4-3-5-7-9/h3-7,14H,8H2,1-2H3,(H,12,13),InChI=1S/C11H15NO2/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h3-7,10H,2,8,12H2,1H3,InChI=1S/C11H15NO2/c1-12(2)10(11(13)14)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,14),InChI=1S/C11H15NO2/c1-12-10(11(13)14-2)8-9-6-4-3-5-7-9/h3-7,10,12H,8H2,1-2H3,InChI=1S/C11H15NO2/c1-2-14-11(13)12-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,12,13),InChI=1S/C11H15NO2/c1-9(11(13)14-2)12-8-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,InChI=1S/C11H15NO2/c1-12(2)10(8-11(13)14)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,14),InChI=1S/C11H15NO2/c1-9(12-11(13)8-14-2)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,12,13),InChI=1S/C11H15NO2/c1-7-10(8-4-5-8)14-9-3-2-6-12(9)11(7)13/h8-9H,2-6H2,1H3,InChI=1S/C11H15NO2/c1-3-14-10(13)11(2,12)9-7-5-4-6-8-9/h4-8H,3,12H2,1-2H3,InChI=1S/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14),InChI=1S/C11H15NO2/c1-2-14-8-9-5-6-10-11(13)4-3-7-12(9)10/h5-6H,2-4,7-8H2,1H3,InChI=1S/C11H15NO2/c1-8-5-4-6-9(2)11(8)12-10(13)7-14-3/h4-6H,7H2,1-3H3,(H,12,13),InChI=1S/C11H15NO2/c1-3-4-5-9-6-7-10(12-8-9)11(13)14-2/h6-8H,3-5H2,1-2H3,InChI=1S/C11H15NO2/c1-4-14-11(13)12-10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3,(H,12,13),InChI=1S/C11H15NO2/c1-6-10(8(3)13)5-11(9(4)14)7(2)12-6/h12H,5H2,1-4H3,InChI=1S/C11H15NO2/c1-3-12(4-2)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14)
193.11027872,193.11027872,193.10838745609,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872,193.11027872
CNP0041220,CNP0429280,CNP0068652,CNP0136389,CNP0153472,CNP0211696,CNP0129737,CNP0038395,CNP0133046,CNP0348511,CNP0269892,CNP0286844,CNP0131547,CNP0039335,CNP0119682,CNP0239590,CNP0211432,CNP0332459,CNP0157739,CNP0068366,CNP0086210,CNP0375587,CNP0084878,CNP0314348,CNP0165219,CNP0329660,CNP0393324,CNP0077842,CNP0127102,CNP0165578,CNP0259364,CNP0141586,CNP0040111,CNP0190638,CNP0313908,CNP0196266,CNP0417882,CNP0077495,CNP0147920,CNP0071066,CNP0215954,CNP0317973,CNP0155205,CNP0033142,CNP0025807,CNP0071035
C11H15NO2,C11H15NO2,C9H13N4O+,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2,C11H15NO2
nan,nan,nan,nan,nan,nan,nan,nan,Tetrahydroisoquinolines,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Organooxygen compounds,nan,nan,nan,nan,nan
O=C(NCCC1=CC=C(OC)C=C1)C,O=C(NCC(O)CC=1C=CC=CC1)C,N(=CC1=CC=C(OC)C=C1)NC(N)=[NH2+],O1CCNCC(OC=2C=CC=CC2)C1,OC(=NC(C=1C=CC=CC1)COC)C,O=C(OC=1C=CC=CC1C(C)C)NC,O=C(NC(CO)CC=1C=CC=CC1)C,O=C(ON)C(C1=CC=C(C=C1)C)(C)C,OC=1C(OC)=CC=C2C1CN(C)CC2,O1C2=CC=C(C=C2OC1)CC(NC)C,OC1C2=CC(OC)=CC=C2NC(C)C1,O(C1=CC=C2C(=C1OC)CNCC2)C,OC=1C=C2C(=CC1OC)CN(C)CC2,O=C(OCCCC)C=1C=CC=C(N)C1,O=C(OCC(C)C)C=1C=CC=CC1N,O=C(OCCCC)C=1C=CC=CC1N,OC1=CC=C2C(=C1O)CCN(C)C2C,OC=1C(OC)=CC=C2C1C(NCC2)C,OC=1C=C2C(=CC1OC)CCNC2C,O=C1C(C=NO)=C(C=CC1C(C)C)C,O=C(OCC)C=1C=CC=CC1NCC,O=C(OCC)C1=CC=C(C=C1)NCC,OC=1C=C2C(=CC1O)C(N(C)CC2)C,OC=1C=C(OC)C2=C(C1)CN(C)CC2,O=C(OCCCC)C1=CC=C(N)C=C1,O=C(OCC(C)C)C1=CC=C(N)C=C1,OC=1C=C2C(=CC1O)C(NCC2)(C)C,O=C([O-])C(C=1C=CC=CC1)[N+](C)(C)C,O=C1C2=C(OCC1)CC3N(C)C2CC3,O=C(NCC(O)(C)C)C=1C=CC=CC1,O=C(OCC)C(N)CC=1C=CC=CC1,O=C(O)C(N(C)C)CC=1C=CC=CC1,O=C(OC)C(NC)CC=1C=CC=CC1,O=C(OCC)NCCC=1C=CC=CC1,O=C(OC)C(NCC=1C=CC=CC1)C,O=C(O)CC(C=1C=CC=CC1)N(C)C,O=C(NC(C=1C=CC=CC1)C)COC,O=C1C(=C(OC2N1CCC2)C3CC3)C,O=C(OCC)C(N)(C=1C=CC=CC1)C,O=C(O)C1=CC=C(C=C1)NCCCC,O=C1C2=CC=C(N2CCC1)COCC,O=C(NC=1C(=CC=CC1C)C)COC,O=C(OC)C1=NC=C(C=C1)CCCC,O=C(OCC)NC1=CC=C(C=C1C)C,O=C(C1=C(NC(=C(C(=O)C)C1)C)C)C,O=C(O)C1=CC=C(C=C1)N(CC)CC
49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713,49713
1.0,0.6960896733850476,0.6610778021589562,0.6270700495944057,0.6259857794779592,0.6827165760403155,0.6463964167958107,0.6111497764833167,0.6453810138816182,0.6824677115377281,0.5787760861927649,0.6343983389020552,0.6549966670237369,0.5630649358227154,0.5662817100805351,0.5637826998977792,0.6365221841544154,0.6261565397388998,0.6354213963545916,0.5429672011213204,0.5607633393845455,0.5573337282514167,0.6563659003074797,0.6296294722129449,0.549898732674063,0.552850487006685,0.6635880780243959,0.5932630305760604,0.5042445765915737,0.5184312300386759,0.5737681841157602,0.6016205665346464,0.5637300053691624,0.5979619671287476,0.4920679921867767,0.5176542909386984,0.5064169708820664,0.45521426014167776,0.49135680072944915,0.4626806495430141,0.4471481914640844,0.45121122868030644,0.44580257892829894,0.45037100350459586,0.4304727073557035,0.4253521634614116
1.0,0.7711113369122411,0.6418125804572299
InChI=1S/C8H14N2O2/c9-7(11)6-10-5-3-1-2-4-8(10)12/h1-6H2,(H2,9,11),InChI=1S/C8H14N2O2/c1-5(2)3-6-8(12)9-4-7(11)10-6/h5-6H,3-4H2,1-2H3,(H,9,12)(H,10,11),InChI=1S/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11)
170.105527688,170.105527688,170.105527688
CNP0389880,CNP0337539,CNP0328642
C8H14N2O2,C8H14N2O2,C8H14N2O2
nan,nan,nan
O=C(N)CN1C(=O)CCCCC1,O=C1NC(C(=O)NC1)CC(C)C,O=C1NC(C(=O)NC1C)C(C)C
61,61,61
0.419355951359731,1.0,0.869925807674104
1.0,0.9235191256464276,0.912580458314166,0.9028600147380386,0.8957423138083478,0.8911456265004039,0.8500531257983491,0.8203073113000443,0.8157287797476502,0.814807093205372,0.8059657644867936,0.7977135515052675,0.7877598448136608,0.7853003725178942,0.7750322228761256,0.7436407154925829,0.7241192259838457,0.723306079699352,0.7201529937262122,0.7084480818083025,0.6417160857777666,0.6402098216296823,0.6329912171503126,0.6172644731345305,0.6057212380168493,0.5650528634152989,0.5506055458081411,0.5498418660585447,0.5498418660585447,0.5483926532932285,0.5414580372265826,0.5353523432707267,0.5353523432707267,0.5189259670868114,0.4754221728344173,0.469405714428989,0.469405714428989,0.4582015851003604,0.4582015851003604,0.4574991379761516,0.4566073107663493,0.4566073107663493,0.449621320133567,0.4344491486535495,0.4020710345922429,0.3678975036566904,0.3455689610127627,0.3267652501935678,0.310087515973854,0.3026850212801912,0.2925455071725839,0.2867750189204457,0.2721614454716328,0.2658147148158533,0.2433145462835415,0.2391435995056344,0.2391435995056344,0.2220116215123911,0.2116983614487062,0.1879731043302791,0.1806107733247351,0.1549916881450176
InChI=1S/C26H38O5/c1-6-16(3)25-26(5,30)23-17(4)14-18-13-15(2)11-12-19(18)22(23)24(29)20(31-25)9-7-8-10-21(27)28/h7-11,14,16,18-20,22-25,29-30H,6,12-13H2,1-5H3,(H,27,28),InChI=1S/C26H38O5/c1-7-8-9-21(27)22-24(29)18(11-10-15(2)3)23(28)19(25(22)30)14-20-17(16(4)5)12-13-26(20,6)31/h10,17-18,20,28,30-31H,4,7-9,11-14H2,1-3,5-6H3,InChI=1S/C26H38O5/c1-14(2)9-11-25(7)23(29)18(22(28)20(24(25)30)21(27)16(5)6)13-19-17(15(3)4)10-12-26(19,8)31/h9,16-17,19,28-29,31H,3,10-13H2,1-2,4-8H3,InChI=1S/C26H38O5/c1-15(2)9-11-26(12-10-16(3)4)23(28)18-14-20(25(7,8)30)31-22(18)21(24(26)29)19(27)13-17(5)6/h9-10,17,20,28,30H,11-14H2,1-8H3,InChI=1S/C26H38O5/c1-15(2)9-10-18-22(28)21(19(27)13-17(5)6)23(29)26(12-11-16(3)4)14-20(25(7,8)30)31-24(18)26/h9,11,17,20,28,30H,10,12-14H2,1-8H3,InChI=1S/C26H38O5/c1-17-9-22-20(10-21(17)28)19(15-27)13-26(30-22)16-25(4,14-23(29-5)31-26)12-18-7-6-8-24(2,3)11-18/h9,11,13,20,22-23,27H,6-8,10,12,14-16H2,1-5H3,InChI=1S/C26H38O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,16-17,19,21-25,27-29H,4,9,12-15,18H2,1-2H3,InChI=1S/C26H38O5/c1-15(2)9-11-26(12-10-16(3)4)23(28)18-14-20(25(7,8)30)31-22(18)21(24(26)29)19(27)13-17(5)6/h9-10,17,20,29-30H,11-14H2,1-8H3,InChI=1S/C26H38O5/c1-17(11-13-21-18(2)9-7-15-26(21,3)4)8-6-10-19-12-14-22(30-25(19)29-5)20-16-23(27)31-24(20)28/h8-9,12,16,21-22,24-25,28H,6-7,10-11,13-15H2,1-5H3,InChI=1S/C26H38O5/c1-15(12-22(30)31)18-13-21(29)26(5)17-6-7-19-23(2,16(17)8-11-25(18,26)4)10-9-20(28)24(19,3)14-27/h13,15,19-20,27-28H,6-12,14H2,1-5H3,(H,30,31),InChI=1S/C26H38O5/c1-17(11-13-21-18(2)9-7-15-26(21,3)4)8-6-10-19-12-14-22(30-25(19)29-5)20-16-23(27)31-24(20)28/h8,12,16,22,24-25,28H,6-7,9-11,13-15H2,1-5H3,InChI=1S/C26H38O5/c1-7-8-9-10-19(27)31-23-15(3)13-25-16(4)12-18-20(24(18,5)6)17(22(25)29)11-14(2)21(28)26(23,25)30/h11,13,16-18,20-21,23,28,30H,7-10,12H2,1-6H3,InChI=1S/C26H38O5/c1-6-15(2)23(29)31-22-14-21-20(8-7-17-13-18(28)9-11-24(17,21)4)26(30)12-10-19(16(3)27)25(22,26)5/h6-7,18-22,28,30H,8-14H2,1-5H3,InChI=1S/C26H38O5/c1-6-15(2)23(29)31-22-14-21-19-8-7-18(28)13-17(19)9-11-24(21,4)26(30)12-10-20(16(3)27)25(22,26)5/h6,9,18-22,28,30H,7-8,10-14H2,1-5H3,InChI=1S/C26H38O5/c1-14-13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-24(17,6)26(21(30)31-8)20(29)15(2)19(28)25(14,26)7/h13,15-18,27H,9-12H2,1-8H3,InChI=1S/C26H38O5/c1-7-19(4)17-24(27)30-15-14-21(6)11-8-10-20(5)12-9-13-22-25(28)23(16-18(2)3)31-26(22)29/h10,13-14,16-17,23,25,28H,7-9,11-12,15H2,1-6H3,InChI=1S/C26H38O5/c1-16(2)21-15-26(6)19(5)24(13-12-20(26)14-23(21)29)31-25(30)18(4)22(28)11-9-7-8-10-17(3)27/h7-9,11,14,17-19,22,24,27-28H,10,12-13,15H2,1-6H3,InChI=1S/C26H38O5/c1-13(2)16(5)23(29)31-25-11-15(4)26(30)19-8-14(3)21(28)18(19)9-17(12-27)10-20(26)22(25)24(25,6)7/h8,10,13,15-16,18-20,22,27,30H,9,11-12H2,1-7H3,InChI=1S/C26H38O5/c1-16-14-26-12-9-20-24(3,10-6-11-25(20,4)23(29)30-5)21(26)13-19(18(16)15-26)31-22(28)8-7-17(2)27/h7,18-21,27H,1,6,8-15H2,2-5H3,InChI=1S/C26H38O5/c1-15(28)16-7-8-19-24(4)12-9-18-23(2,3)10-6-11-26(18,22(30)31)20(24)13-21(29)25(19,5)17(16)14-27/h7,14,17-21,29H,6,8-13H2,1-5H3,(H,30,31),InChI=1S/C26H38O5/c1-16(27)31-18-9-12-24(2)17(15-18)5-6-19-20-7-8-22(25(20,3)13-10-21(19)24)26(4,30)14-11-23(28)29/h5,11,14,18-22,30H,6-10,12-13,15H2,1-4H3,(H,28,29),InChI=1S/C26H38O5/c1-7-16(2)21(27)31-20-10-11-23(4)19(24(20,5)22(28)30-6)9-12-25-14-17(3)18(15-25)8-13-26(23,25)29/h7,18-20,29H,3,8-15H2,1-2,4-6H3,InChI=1S/C26H38O5/c1-18(11-13-22-19(2)9-7-15-26(22,3)4)8-6-10-20(17-27)12-14-23(28)21-16-24(29)31-25(21)30-5/h8,12,16-17,23,25,28H,6-7,9-11,13-15H2,1-5H3,InChI=1S/C26H38O5/c1-14-9-10-17-23(4,5)18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)31-26/h14,17-18,27H,9-13H2,1-8H3,InChI=1S/C26H38O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h11-12,14,16,19-20,22-23,25H,8-10,13H2,1-7H3,InChI=1S/C26H38O5/c1-8-17(3)10-11-25(6)19(5)12-23(30-7)26(16-28)20(15-27)13-21(14-22(25)26)31-24(29)18(4)9-2/h8,10,13,15-16,18-19,21-23H,1,9,11-12,14H2,2-7H3,InChI=1S/C26H38O5/c1-5-7-22(30)31-26(21(29)6-2)13-11-19-18-9-8-16-14-17(27)10-12-24(16,3)23(18)20(28)15-25(19,26)4/h14,18-20,23,28H,5-13,15H2,1-4H3,InChI=1S/C26H38O5/c1-23(2)18-11-20(29)26(5)17(25(18,4)21(30)12-19(23)28)6-8-24(3)15(10-16(27)22(24)26)14-7-9-31-13-14/h7,9,13,15,17-22,28-30H,6,8,10-12H2,1-5H3,InChI=1S/C26H38O5/c1-22(2)17-11-20(29)25(5)16(24(17,4)19(28)12-18(22)27)6-8-23(3)15(14-7-9-30-13-14)10-21-26(23,25)31-21/h7,9,13,15-21,27-29H,6,8,10-12H2,1-5H3,InChI=1S/C26H38O5/c1-23-11-7-20-24(2)9-4-10-26(20,15-31-22(24)29)19(23)8-12-25(3,30)21(23)14-16-13-17(27)5-6-18(16)28/h5-6,13,19-22,27-30H,4,7-12,14-15H2,1-3H3,InChI=1S/C26H38O5/c1-15(5-10-23(29)30)20-8-9-21-19-7-6-17-13-18(28)11-12-25(17,3)24(19)22(31-16(2)27)14-26(20,21)4/h13,15,19-22,24H,5-12,14H2,1-4H3,(H,29,30),InChI=1S/C26H38O5/c1-14(2)13-20(27)30-25-22-21-19(15(3)4)12-11-16(5)9-8-10-17(6)24(21)31-26(22)29-18(7)23(25)28/h9,13,15,18-19,21-22,24-26H,6,8,10-12H2,1-5,7H3,InChI=1S/C26H38O5/c1-8-16(5)25(28)30-24-21-20-1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CNP0357316,CNP0121587,CNP0261875,CNP0414339,CNP0203294,CNP0431401,CNP0258857,CNP0104249,CNP0300985,CNP0135965,CNP0330135,CNP0319902,CNP0301626,CNP0045196,CNP0289617,CNP0181153,CNP0235106,CNP0377719,CNP0246434,CNP0205413,CNP0428464,CNP0255530,CNP0432622,CNP0331152,CNP0196246,CNP0202370,CNP0193536,CNP0161463,CNP0277399,CNP0078696,CNP0134627,CNP0157442,CNP0178807,CNP0289765,CNP0142461,CNP0172968,CNP0239922,CNP0156279,CNP0163745,CNP0351951,CNP0288447,CNP0338740,CNP0320718,CNP0015523,CNP0061567,CNP0304535,CNP0199781,CNP0247390,CNP0410964,CNP0356471,CNP0301161,CNP0346545,CNP0227416,CNP0198768,CNP0197985,CNP0122334,CNP0197751,CNP0216575,CNP0115122,CNP0265361,CNP0274943,CNP0074326
C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C25H38N2O2S,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C27H34N4O,C27H34N4O,C29H36NO2+,C26H38O5,C26H38O5,C26H38O5,C22H34N6O3,C30H38S,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5,C26H38O5
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Steroids and steroid derivatives,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Prenol lipids,nan,nan,nan,nan,nan,Furofurans,nan,nan,nan,nan,nan,nan,nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,nan,Fatty Acyls,nan,nan,nan,nan
O=C(O)C=CC=CC1OC(C(C)CC)C(O)(C)C2C(=CC3CC(=CCC3C2C1O)C)C,O=C(C1=C(O)C(=C(O)C(C1=O)CC=C(C)C)CC2C(C(=C)C)CCC2(O)C)CCCC,O=C(C1=C(O)C(=C(O)C(C1=O)(C)CC=C(C)C)CC2C(C(=C)C)CCC2(O)C)C(C)C,O=C(C1=C2OC(CC2=C(O)C(C1=O)(CC=C(C)C)CC=C(C)C)C(O)(C)C)CC(C)C,O=C(C1=C(O)C(=C2OC(CC2(C1=O)CC=C(C)C)C(O)(C)C)CC=C(C)C)CC(C)C,O=C1C(=CC2OC3(OC(OC)CC(C)(CC4=CC(C)(C)CCC4)C3)C=C(CO)C2C1)C,O=C(OC(C)C)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCC=2C=CC=CC2,O=C(C=1C=2OC(CC2C(=O)C(C1O)(CC=C(C)C)CC=C(C)C)C(O)(C)C)CC(C)C,O=C1OC(O)C(=C1)C2OC(OC)C(=CC2)CCC=C(C)CCC3C(=CCCC3(C)C)C,O=C(O)CC(C1=CC(=O)C2(C3=C(CCC12C)C4(C)CCC(O)C(C)(CO)C4CC3)C)C,O=C1OC(O)C(=C1)C2OC(OC)C(=CC2)CCC=C(C)CCC3=C(C)CCCC3(C)C,O=C(OC1C(=CC23C(=O)C(C=C(C)C(O)C12O)C4C(CC3C)C4(C)C)C)CCCCC,O=C(OC1CC2C(CC=C3CC(O)CCC32C)C4(O)CCC(C(=O)C)C14C)C(=CC)C,O=C(OC1CC2C3C(=CCC2(C)C4(O)CCC(C(=O)C)C14C)CC(O)CC3)C(=CC)C,O=C(OC)C12C(=O)C(C(=O)C2(C(=CC3C4(C)CCC(O)C(C)(C)C4CCC31C)C)C)C,O=C(OCC=C(C)CCC=C(C)CCC=C1C(=O)OC(C=C(C)C)C1O)C=C(C)CC,O=C1C=C2CCC(OC(=O)C(C)C(O)C=CC=CCC(O)C)C(C)C2(C)CC1=C(C)C,O=C(OC12CC(C)C3(O)C4C=C(C(=O)C4CC(=CC3C1C2(C)C)CO)C)C(C)C(C)C,O=C(OC1CC2C3(CC(=C)C1C3)CCC4C(C(=O)OC)(C)CCCC42C)CC=C(O)C,O=CC1C(=CCC2C3(C)CCC4C(C)(C)CCCC4(C(=O)O)C3CC(O)C12C)C(=O)C,O=C(O)C=CC(O)(C)C1CCC2C3CC=C4CC(OC(=O)C)CCC4(C)C3CCC21C,O=C(OC1CCC2(C)C(CCC34CC(=C)C(CCC32O)C4)C1(C(=O)OC)C)C(=CC)C,O=CC(=CCC(O)C1=CC(=O)OC1OC)CCC=C(C)CCC2=C(C)CCCC2(C)C,O=C(OC)C=1C(=O)C(=C2OC3(CC2(C1C)C)C(C)CCC4C(C)(C)C(O)CCC43C)C,O=C(OC1C(=C)C2C(OC(=O)C(C)CC)C(=O)C(=CC)C2C(C1)C(C)C)C=C(C)CC,O=CC1=CC(OC(=O)C(C)CC)CC2C1(C=O)C(OC)CC(C)C2(C)CC=C(C=C)C,O=C(OC1(C(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)CCC,O=C1CC(C2=COC=C2)C3(C)CCC4C(C)(C(O)CC5C(C)(C)C(O)CC(O)C54C)C13,OC1CC(O)C2(C)C(CC(O)C3(C)C2CCC4(C)C(C5=COC=C5)CC6OC643)C1(C)C,OC1=CC=C(O)C(=C1)CC2C(O)(C)CCC3C2(C)CCC4C5(C)CCCC43COC5O,O=C(OC1CC2(C)C(CCC2C3CCC4=CC(=O)CCC4(C)C13)C(C)CCC(=O)O)C,O=C(OC1C(=O)C(OC2OC3C(=C)CCC=C(C)CCC(C(C)C)C3C21)C)C=C(C)C,O=C(OC1C(=O)C(OC2OC3C(=C)CCC=C(C)CCC(C(C)C)C3C21)C)C(=CC)C,O=C(OC1CC2C(C(=O)OC)(C)CCCC2(C)C3CC4C(=C)C(O)C13CC4)C=C(C)C,OC1(CSC2=NC=CN2C)CCC3C4CCC5=CC(OC)CCC5(C)C4CCC31C,O=C(OC1C(=C)C2CCC3(O)C4(C)CCCC(C(=O)OC)(C)C4CCC13C2)C(=CC)C,O=C(OC1C(=C)C2CCC3(O)C4(C)CCCC(C(=O)OC)(C)C4CCC13C2)C=C(C)C,O=C(OC=CC1C23OC(OCC2=CCC1(C)CCC=C(C)C)(C)CC3OC)C=C(C)C,O=C(OC=CC1C2=C(COC2CC(=O)C)C(OC)CC1(C)CCC=C(C)C)C=C(C)C,O=C(OC=CC1C23OC(OC)(C)CC3OCC2=CCC1(C)CCC=C(C)C)C=C(C)C,O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)CCCC,O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)COC(=O)C(C)(C)C)C2(C)CC1,OC1(C)CCC2C3CCC4CC5=C(C=NC6=C7C=CC=NC7=NN65)CC4(C)C3CCC21C,N=1N=C(OC1C=2C=CC(=CC2)C)CC3C(=CC(CNCC=4C=CN=CC4)C(C3)C(C)C)C,O=C1OC2CC3(C)CCCC(=C)C3CC2C1C[NH+](CC=4C=CC=CC4)CC=5C=CC=CC5,O=C(OC1CC2C(C)(CCC3C(C(=O)CCC32C)(C)C)C4CC=C5COC(O)C5C14)C,O=C(OC=CC1C2=C(COC2CC(=O)C)C3CC1(C)CCC3C(OC)(C)C)C=C(C)C,O=C(OC)C1=CCCC2C1(C)CCC(C)C2(C)CC(OC(=O)C(C)CC)C3=COC=C3,O=C(N(CCCOC)CC1CCCN2CCCCC21)CN3C=NC=4C(=NC=NC43)OC,S(C1CCCC2C(C=3C=CC=CC3)CCC12)C4CCCC5C(C=6C=CC=CC6)CCC45,O=C(OC1C(=O)C(C(=C)C)CC2(C)C(C)C(OC(=O)C(=CC)C)CCC12)C=C(C)CC,O=C(OC1C=CC(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)(CC(=O)OC)C1)C,O=C(OC)C1=CCCC2C1(COC(=O)CC(C)C)CCC(C)C2(C)CCC3=COC=C3,O=C(OC)C1(C)CCCC2(C)C1CCC34CC(C(=C)C3OC(=O)C5(OC5C)C)CCC24,O=CC1=C2OC(OC)(C)CC2C(C=COC(=O)C=C(C)C)C3(C)CCC(C(C)C)C1C3,O=C(OC)C1=CC(OC(=O)CC(C)C)C2C(C)(C)CCCC2(C)C1CCC3=COC=C3,O=C(OC)C1=CC(OC(=O)C(C)CC)C2C(C)(C)CCCC2(C)C1CCC3=COC=C3,O=C(OC=CC1C2C(OC(OC)(C)C2)=C3COC(C)(C)C4CCC1(C)CC34)C=C(C)C,O=C(OC1C2(OC2)C3CCC4C5(C)CCCC(C(=O)OC)(C)C5CCC14C3)C(=CC)C,O=C(OCC)CCC(C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C,O=C(OC1CCC2(C)C(C(=C)CCC2C1(C(=O)OC)C)CCC3=COC=C3)C(C)CC,O=C(OC1(C(=O)C)CCC2C3CC(=C4CC5(OCCO5)CCC4(C)C3CCC21C)C)C
138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138,138
1.0,0.9199371397884131,0.914241476823439,0.9088162210763002,0.9018121613920391,0.9080093984997044,0.8838033461545594,0.8773258852097916,0.8895364608584917,0.8825171800186521,0.8856345862993059,0.9300556842605135,0.9422186153243254,0.9410084070728897,0.8731814383924383,0.8968241614492952,0.8942666040847826,0.8860888941807644,0.8736688801637733,0.8537069166025827,0.8782610758487143,0.8318385209483488,0.8350154416351705,0.8020440503364823,0.8283806821095453,0.8262386828815849,0.7983293209017629,0.6859031406398484,0.6846672473401633,0.714194965774889,0.8341723207011735,0.7437096225196714,0.7437096225196714,0.7847823456691173,0.64680536848817,0.7503535984813772,0.7499872387586348,0.6833858464566459,0.7202910904351559,0.688969360288704,0.7554955365260498,0.7554955365260498,0.6181495595426092,0.6103436809082204,0.6183827859324692,0.7201221389730086,0.677513981449143,0.5972490750976885,0.5469324397403008,0.5602491861003039,0.6810358653806592,0.6994777028835419,0.5948882506762266,0.6234978347920002,0.6044107819519031,0.5670112428240568,0.5670112428240568,0.5749627594791356,0.583906639564934,0.5628643595805551,0.5211707482707988,0.5929034315890237
1.0,1.0,0.9998932307543352,0.9142992230464012,0.8679679440117979,0.8620368451641459,0.8620008940865559,0.86169269636836,0.8592459091937437,0.7713969054480442,0.7672148424536036,0.7546235801872202,0.7166365798417207,0.7166365798417207,0.7163096720663312,0.708980807652569,0.7030909169201746,0.7030909169201746,0.6529794303766031,0.6529514274485342,0.6523173670375149,0.6504195208911635,0.6497244205203415,0.6464366108856086,0.6464366108856086,0.6382343764207348,0.6314366756780807,0.6314366756780807,0.6311097679026912,0.6311097679026912,0.6184966810575723,0.5958329594198799,0.395370878845088,0.3577618591057717
InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10),InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10),InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10),InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2,InChI=1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2,InChI=1S/C8H8O2/c1-6-2-3-7(5-9)8(10)4-6/h2-5,10H,1H3,InChI=1S/C8H8O2/c1-6-3-2-4-8(10)7(6)5-9/h2-5,10H,1H3,InChI=1S/C8H8O2/c1-6-4-7(5-9)2-3-8(6)10/h2-5,10H,1H3,InChI=1S/C8H8O2/c1-6-2-7(5-9)4-8(10)3-6/h2-5,10H,1H3,InChI=1S/C8H8O2/c1-7-5-3-2-4-6-8(9)10-7/h2-6H,1H3,InChI=1S/C8H8O2/c1-2-4-7-5-3-6-8(9)10-7/h2-6H,1H3,InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2,InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3,InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3,InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3,InChI=1S/C8H8O2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5,9H,3-4H2,InChI=1S/C8H8O2/c1-2-6-3-4-7(9)5-8(6)10/h2-5,9-10H,1H2,InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2,InChI=1S/C8H8O2/c1-7(5-9)4-8-2-3-10-6-8/h2-6H,1H3,InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3,InChI=1S/C8H8O2/c1-5-6(2)8(10)4-3-7(5)9/h3-4H,1-2H3,InChI=1S/C8H8O2/c1-7-4-5-8(10-7)3-2-6-9/h2-6H,1H3,InChI=1S/C8H8O2/c1-2-6-5-7(9)3-4-8(6)10/h3-5H,2H2,1H3,InChI=1S/C8H8O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3,InChI=1S/C8H8O2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3,InChI=1S/C8H8O2/c1-10-8-6-4-2-3-5-7(8)9/h2-6H,1H3,InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3,InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3,InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3,InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3,InChI=1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3,InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3,InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6,9-10H,InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496,136.052429496
CNP0280538,CNP0318414,CNP0232170,CNP0294760,CNP0103441,CNP0384037,CNP0298218,CNP0018890,CNP0067641,CNP0427584,CNP0113670,CNP0334071,CNP0108325,CNP0264178,CNP0327993,CNP0337793,CNP0155671,CNP0218096,CNP0316442,CNP0085269,CNP0252044,CNP0003235,CNP0391524,CNP0081563,CNP0221747,CNP0338475,CNP0183883,CNP0283218,CNP0076403,CNP0076403,CNP0253881,CNP0233777,CNP0119701,CNP0333279
C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2,C8H8O2
nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(O)C=1C=CC=CC1C,O=C(O)C1=CC=CC(=C1)C,O=C(O)C1=CC=C(C=C1)C,O=COCC=1C=CC=CC1,O=CCC1=CC=C(O)C=C1,O=CC1=CC=C(C=C1O)C,O=CC=1C(O)=CC=CC1C,O=CC1=CC=C(O)C(=C1)C,O=CC1=CC(O)=CC(=C1)C,O=C1OC(=CC=CC=C1)C,O=C1OC(=CC=C1)C=CC,O=C(C=1C=CC=CC1)CO,O=C(C=1C=CC=C(O)C1)C,O=C(C=1C=CC=CC1O)C,O=C(C1=CC=C(O)C=C1)C,OC1=CC=C2OCCC2=C1,OC1=CC=C(C=C)C(O)=C1,OC1=CC=C(C=C)C=C1O,O=CC(=CC1=COC=C1)C,O=CC(=CC=1OC=CC1)C,O=C1C=CC(=O)C(=C1C)C,O=CC=CC=1OC(=CC1)C,O=C1C=CC(=O)C(=C1)CC,O=C1C=C(C(=O)C(=C1)C)C,O=C1C=C(C(=O)C=C1C)C,O=C1C=CC=CC=C1OC,O=CC=1C=CC=CC1OC,O=CC=1C=CC=C(OC)C1,O=CC1=CC=C(OC)C=C1,O=CC1=CC=C(OC)C=C1,O=C(C=CC=1OC=CC1)C,O=C(OC)C=1C=CC=CC1,OC=C(O)C=1C=CC=CC1,O=C(OC=1C=CC=CC1)C
187,187,187,187,187,187,187,187,187,187,187,187,187,187,187,187,187,187,187,187,187,187,187,187,187,187,187,187,187,187,187,187,187,187
1.0,0.9965723241794264,0.999775002430849,0.9545267311318388,0.9487461782220311,0.9276715374060842,0.9273496179319756,0.9268354374874703,0.9249497281225254,0.8671693330972327,0.87165108449731,0.9256364545803918,0.8708575215912105,0.8717506570913179,0.8724646790512381,0.8766297043731954,0.8589007554232674,0.8531480659350726,0.8128500061769025,0.814490259881352,0.8067092408930578,0.8139173352977862,0.8053399327338492,0.8038678647191272,0.80388494693955,0.8086942097589706,0.8154957679763349,0.8137717486401306,0.81593529330666,0.81593529330666,0.7976914516207215,0.8026967343749344,0.7004834142272514,0.6740909399470196
1.0,0.995962477540264,0.9471384474857424,0.9306611430039992,0.879007624450451,0.6339831653231892
InChI=1S/C9H14N2O3/c1-5(12)7-9(14)11-4-2-3-6(11)8(13)10-7/h5-7,12H,2-4H2,1H3,(H,10,13),InChI=1S/C9H14N2O3/c1-5-9(13)11(3)7(6(2)14-4)8(12)10-5/h6-7H,1H2,2-4H3,(H,10,12),InChI=1S/C9H14N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14),InChI=1S/C9H14N2O3/c1-4-14-8(12)7-5(2)10-9(13)11-6(7)3/h5H,4H2,1-3H3,(H2,10,11,13),InChI=1S/C9H14N2O3/c1-6(12)11-3-7-8(4-11)14-5-9(13)10(7)2/h7-8H,3-5H2,1-2H3,InChI=1S/C9H14N2O3/c1-6-7(11-3-2-10-6)4-8(13)9(14)5-12/h2-3,8-9,12-14H,4-5H2,1H3
198.100442308,198.100442308,198.100442308,198.100442308,198.100442308,198.100442308
CNP0086706,CNP0350924,CNP0114555,CNP0049097,CNP0062176,CNP0115556
C9H14N2O3,C9H14N2O3,C9H14N2O3,C9H14N2O3,C9H14N2O3,C9H14N2O3
nan,nan,nan,nan,nan,nan
O=C1NC(C(=O)N2CCCC12)C(O)C,O=C1C(=C)NC(=O)C(N1C)C(OC)C,O=C1NC(=O)C(C(=O)N1)(CC)C(C)C,O=C(OCC)C1=C(NC(=O)NC1C)C,O=C(N1CC2OCC(=O)N(C)C2C1)C,OCC(O)C(O)CC1=NC=CN=C1C
231,231,231,231,231,231
1.0,0.9978161716457554,0.9696457102690587,0.9628953170085777,0.9316137527731132,0.7926225699609316
1.0
InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
CCMSLIB00006114817
Indoles and derivatives
c1ccc2c(c1)c(c[nH]2)CC(=N)O
166
1.0
1.0,0.9634498601524824,0.94843940599005,0.9452677310517924,0.9191881487073786,0.8589700471229563,0.850030523377928,0.8492693546904099,0.8222773304346922,0.7619124007770786,0.7582664196429131,0.7554693492734011,0.7450029238529321,0.7395039040859995,0.7204636228789959,0.6960248081527178,0.6863726428628506,0.6757293874276846,0.6645644018941073,0.6633965231217734,0.6548758272642995,0.6305282166266709,0.5617398034006023,0.4888558908206974,0.4836599912536293,0.4836599912536293,0.4502214546274142,0.2846619587851653,0.2843020130709986,0.2620033399416834
InChI=1S/C10H11NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-4,9,11H,5-6H2,(H,12,13),InChI=1S/C10H11NO2/c1-6-4-8(10(12)13)7-2-3-11-5-9(6)7/h2-3,5-6,8H,4H2,1H3,(H,12,13),InChI=1S/C10H11NO2/c1-6-2-3-7-8(6)4-11-5-9(7)10(12)13/h4-6H,2-3H2,1H3,(H,12,13),InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13),InChI=1S/C10H11NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h2,5-7H,1,3-4H2,(H,12,13),InChI=1S/C10H11NO2/c1-7-9(13-10(12)11-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,11,12),InChI=1S/C10H11NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-5,12-13H,2-3H2,1H3,InChI=1S/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2,InChI=1S/C10H11NO2/c1-11-9(7-13-10(11)12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,InChI=1S/C10H11NO2/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8/h2-3,6,11H,4-5H2,1H3,InChI=1S/C10H11NO2/c1-8(11-7-12)10(13)9-5-3-2-4-6-9/h2-8H,1H3,(H,11,12),InChI=1S/C10H11NO2/c12-7-10-2-1-9(13-10)5-8-3-4-11-6-8/h1-2,5-6,12H,3-4,7H2,InChI=1S/C10H11NO2/c12-10-5-6-13-9(10)11-8-4-2-1-3-7(8)10/h1-4,9,11-12H,5-6H2,InChI=1S/C10H11NO2/c1-8(12)11-7-10(13)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,12),InChI=1S/C10H11NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-5,10-13H,6H2,InChI=1S/C10H11NO2/c1-13-10-4-2-9(3-5-10)6-7-11-8-12/h2-8H,1H3,(H,11,12),InChI=1S/C10H11NO2/c1-7-3-5-9(6-4-7)11-10(13)8(2)12/h3-6H,1-2H3,(H,11,13),InChI=1S/C10H11NO2/c1-2-7-13-10-6-4-3-5-9(10)8-11-12/h2-6,8,12H,1,7H2,InChI=1S/C10H11NO2/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H2,11,12),InChI=1S/C10H11NO2/c1-7-4-2-3-5-8(7)9(12)6-10(11)13/h2-5H,6H2,1H3,(H2,11,13),InChI=1S/C10H11NO2/c1-13-10(12)7-8-11-9-5-3-2-4-6-9/h2-8,11H,1H3,InChI=1S/C10H11NO2/c1-11-10(12)9-8(13-9)7-5-3-2-4-6-7/h2-6,8-9H,1H3,(H,11,12),InChI=1S/C10H11NO2/c1-2-6-7(12)5-8-10(6)9(13-10)3-4-11-8/h2,5,9,11H,3-4H2,1H3,InChI=1S/C10H11NO2/c1-10(2,7-11)13-9-5-3-8(12)4-6-9/h3-6,12H,1-2H3,InChI=1S/C10H11NO2/c12-11(13)10-5-3-9(4-6-10)7-8-1-2-8/h3-6,8H,1-2,7H2,InChI=1S/C10H11NO2/c12-11(13)10-4-2-1-3-9(10)7-8-5-6-8/h1-4,8H,5-7H2,InChI=1S/C10H11NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2,InChI=1S/C10H11NO2/c1-12-8-4-3-7-5-6-11-9(7)10(8)13-2/h3-6,11H,1-2H3,InChI=1S/C10H11NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5H2,1-2H3,InChI=1S/C10H11NO2/c1-12-9-5-7-3-4-11-8(7)6-10(9)13-2/h3-6,11H,1-2H3
177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592,177.078978592
CNP0009805,CNP0165754,CNP0181264,CNP0360235,CNP0208159,CNP0138800,CNP0098122,CNP0153274,CNP0331634,CNP0400350,CNP0197571,CNP0002556,CNP0353539,CNP0232667,CNP0001388,CNP0266035,CNP0188373,CNP0057510,CNP0314933,CNP0141279,CNP0065304,CNP0208614,CNP0268372,CNP0191000,CNP0042578,CNP0222313,CNP0100004,CNP0017994,CNP0382012,CNP0018454
C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2,C10H11NO2
nan,nan,nan,nan,Pyridines and derivatives,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C(O)C1NCCC=2C=CC=CC21,O=C(O)C1C=2C=CN=CC2C(C)C1,O=C(O)C1=CN=CC2=C1CCC2C,O=C(O)C1NCC=2C=CC=CC2C1,O=C(O)C1=NC=C(C=C1)CCC=C,O=C1OC(C=2C=CC=CC2)C(N1)C,OC1=CC=2C(=NCCC2C=C1O)C,OC=1C=CC=2NC=C(C2C1)CCO,O=C1OCC(C=2C=CC=CC2)N1C,O=C(OC)C1=CC=C2C(=C1)NCC2,O=CNC(C(=O)C=1C=CC=CC1)C,OCC=1OC(=CC1)C=C2C=NCC2,OC12C=3C=CC=CC3NC2OCC1,O=C(NCC(=O)C=1C=CC=CC1)C,OCC(O)C1=CNC=2C=CC=CC21,O=CNC=CC1=CC=C(OC)C=C1,O=C(NC1=CC=C(C=C1)C)C(=O)C,ON=CC=1C=CC=CC1OCC=C,N=C(O)C=CC1=CC=C(OC)C=C1,O=C(N)CC(=O)C=1C=CC=CC1C,O=C(OC)C=CNC=1C=CC=CC1,O=C(NC)C1OC1C=2C=CC=CC2,O=C1C=C2NCCC3OC23C1=CC,N#CC(OC1=CC=C(O)C=C1)(C)C,O=[N+]([O-])C1=CC=C(C=C1)CC2CC2,O=[N+]([O-])C=1C=CC=CC1CC2CC2,O=C(OCC=C)C=1C=CC=CC1N,O(C=1C=CC=2C=CNC2C1OC)C,N#CCC1=CC=C(OC)C(OC)=C1,O(C1=CC=2C=CNC2C=C1OC)C
226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226,226
0.6439272017115755,0.6570500839114182,0.6371808151785933,0.6209582860022823,0.628209968737982,0.5976779073985204,0.5899473476410005,0.9833829984329191,0.5892308911577252,0.560385316236998,0.567496762729595,0.5545980457720193,0.5560934238368442,0.563085231222486,1.0,0.5410534812024539,0.5394026721587765,0.5343762128847053,0.5335826217490709,0.5419082541155128,0.5229424734580358,0.5361137625997766,0.49200226712244377,0.47217408693038565,0.48068148874352057,0.4794783154047381,0.4650442900441562,0.435566351977845,0.41891416482421423,0.43016819922924054
1.0,0.8837559817965364,0.6088707025940686
InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9),InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9),InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3,9H,4-5H2,1-2H3/p-1
139.074561908,139.074561908,139.07645317191
CNP0338079,CNP0300516,CNP0027697
C6H9N3O,C6H9N3O,C8H11O2-
nan,nan,nan
O=CC(N)CC1=CN=CN1,OCC1=CN=C(N=C1N)C,O=C1C=C([O-])CC(C)(C)C1
239,239,239
1.0,0.07676954097950249,0.06478777977727256
1.0,0.5681718992090543,0.1787648593659441,0.0589864626584188
InChI=1S/C7H10N4O/c8-7(12)5-1-4-6(2-9-5)11-3-10-4/h3,5,9H,1-2H2,(H2,8,12)(H,10,11),InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1,InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3,InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2
166.08546094,166.08625504409,166.084123548,166.084123548
CNP0212374,CNP0082854,CNP0287213,CNP0076770
C7H10N4O,C9H12NO2+,C6H14O5,C6H14O5
nan,nan,nan,nan
O=C(N)C1NCC=2N=CNC2C1,O=C(O)C([NH3+])CC=1C=CC=CC1,OCC(O)C(O)C(O)C(O)C,OCC(O)COCC(O)CO
337,337,337,337
1.0,0.06249746288794643,0.04512962891860526,0.040364467173425254
1.0,0.9783850940163372,0.96272186600067,0.9390554280849654,0.9175135006467467,0.9063597546824758,0.865707144728081,0.8466731057617839,0.8449766186420897,0.8449766186420897,0.8364474249866257,0.8035177273463443,0.7966202876477606,0.7833278787805984,0.756347779950835,0.7524681240455446,0.7340438124809671,0.7325459694956391,0.7323035908897991,0.7249478242152024,0.7153403566853461,0.6991296354784421,0.6966874412266623,0.6935612708573495,0.6935612708573495,0.6884211749352387,0.6878135545902531,0.6650314174598307,0.6650314174598307,0.6275723519972507,0.5983192488362394,0.5366837072056501,0.5305218798141815,0.5286347364245638,0.4973695134648267,0.4886137783946419,0.481692241602062,0.4483814299842626,0.2969398207918992,0.2801411158764235
InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12),InChI=1S/C10H13NO3/c1-3-14-8-4-5-9(10(13)6-8)11-7(2)12/h4-6,13H,3H2,1-2H3,(H,11,12),InChI=1S/C10H13NO3/c1-7(11-12)4-8-2-3-9-10(5-8)14-6-13-9/h2-3,5,7,11-12H,4,6H2,1H3,InChI=1S/C10H13NO3/c1-7(12)11-9-5-8(6-14-2)3-4-10(9)13/h3-5,13H,6H2,1-2H3,(H,11,12),InChI=1S/C10H13NO3/c1-14-10(12)9(11-13)7-8-5-3-2-4-6-8/h2-6,9,11,13H,7H2,1H3,InChI=1S/C10H13NO3/c1-13-9-4-3-8(5-6-11-12)7-10(9)14-2/h3-4,6-7,12H,5H2,1-2H3,InChI=1S/C10H13NO3/c1-11-10(12)7-4-5-8(13-2)9(6-7)14-3/h4-6H,1-3H3,(H,11,12),InChI=1S/C10H13NO3/c11-8(6-10(13)14)5-7-1-3-9(12)4-2-7/h1-4,8,12H,5-6,11H2,(H,13,14),InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3,InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3,InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(12)10(11)13/h2-5,9,12H,6H2,1H3,(H2,11,13),InChI=1S/C10H13NO3/c12-7-6-11-10(13)14-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13),InChI=1S/C10H13NO3/c1-5-6-2-8(12)9(13)3-7(6)10(14)4-11-5/h2-3,5,10-14H,4H2,1H3,InChI=1S/C10H13NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-5,9,11-12H,6H2,1H3,(H,13,14),InChI=1S/C10H13NO3/c1-14-10-2-6-4-11-5-9(13)7(6)3-8(10)12/h2-3,9,11-13H,4-5H2,1H3,InChI=1S/C10H13NO3/c1-14-7-2-6-4-11-5-9(13)10(6)8(12)3-7/h2-3,9,11-13H,4-5H2,1H3,InChI=1S/C10H13NO3/c1-7(12)2-3-8-4-5-9(10(13)14)11-6-8/h4-7,12H,2-3H2,1H3,(H,13,14),InChI=1S/C10H13NO3/c1-11(2)6-5-9(14)10-7(12)3-4-8(10)13/h5-6,10H,3-4H2,1-2H3,InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13),InChI=1S/C10H13NO3/c1-14-9-3-2-6-7(10(9)13)4-11-5-8(6)12/h2-3,8,11-13H,4-5H2,1H3,InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13),InChI=1S/C10H13NO3/c1-6-4-8(5-11)14-10(13-3)9(6)7(2)12/h4,6,9-10H,1-3H3,InChI=1S/C10H13NO3/c1-6(2)3-8-4-7(10(13)14)5-9(12)11-8/h4-6H,3H2,1-2H3,(H,11,12)(H,13,14),InChI=1S/C10H13NO3/c11-9(10(13)14)5-7-2-1-3-8(4-7)6-12/h1-4,9,12H,5-6,11H2,(H,13,14),InChI=1S/C10H13NO3/c11-9(10(13)14)5-7-1-3-8(6-12)4-2-7/h1-4,9,12H,5-6,11H2,(H,13,14),InChI=1S/C10H13NO3/c1-11-9-7(10(12)14-3)5-4-6-8(9)13-2/h4-6,11H,1-3H3,InChI=1S/C10H13NO3/c1-7(13-2)8-4-9(6-11-5-8)10(12)14-3/h4-7H,1-3H3,InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14),InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14),InChI=1S/C10H13NO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,11H2,1-2H3,(H,12,13),InChI=1S/C10H13NO3/c1-7-6-10(13)9(5-8(7)12)11(2)3-4-14-10/h5-6,13H,3-4H2,1-2H3,InChI=1S/C10H13NO3/c1-8(10(12)13)11-14-7-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13),InChI=1S/C10H13NO3/c1-14-9-4-2-8(3-5-9)6-11-7-10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13),InChI=1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14),InChI=1S/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13),InChI=1S/C10H13NO3/c12-9-5-8(14-7-10(9)13)6-11-3-1-2-4-11/h5,7,13H,1-4,6H2,InChI=1S/C8H12F3NO/c9-8(10,11)7(13)12-6-4-2-1-3-5-6/h6H,1-5H2,(H,12,13),InChI=1S/C10H13NO3/c1-9-5-3-4-6(14-5)10(9,2)8(13)11-7(9)12/h5-6H,3-4H2,1-2H3,(H,11,12,13),InChI=1S/C10H13NO3/c1-6(2)8-5-11-4-3-7(12)9(11)10(13)14-8/h3-4,6,8,12H,5H2,1-2H3,InChI=1S/C10H13NO3/c1-7(6-12)11-10(14)8-4-2-3-5-9(8)13/h2-5,7,12-13H,6H2,1H3,(H,11,14)
195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.089543276,195.087098664,195.089543276,195.089543276,195.089543276
CNP0164999,CNP0159837,CNP0348518,CNP0351018,CNP0292156,CNP0350734,CNP0394204,CNP0415764,CNP0122998,CNP0122998,CNP0201099,CNP0242577,CNP0250628,CNP0259108,CNP0040897,CNP0031181,CNP0314675,CNP0370898,CNP0402588,CNP0191942,CNP0244772,CNP0055923,CNP0357345,CNP0157139,CNP0304718,CNP0317555,CNP0142319,CNP0050866,CNP0340484,CNP0397201,CNP0365136,CNP0138190,CNP0397830,CNP0400824,CNP0404901,CNP0397022,CNP0181880,CNP0300113,CNP0432628,CNP0321318
C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C10H13NO3,C8H12F3NO,C10H13NO3,C10H13NO3,C10H13NO3
nan,nan,nan,Benzene and substituted derivatives,nan,nan,nan,nan,nan,nan,Phenol ethers,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,Carboxylic acids and derivatives,nan,nan,nan,nan,nan,nan,nan,nan
O=C(NCCC1=CC=C(O)C(O)=C1)C,O=C(NC1=CC=C(OCC)C=C1O)C,ONC(C)CC1=CC=C2OCOC2=C1,O=C(NC1=CC(=CC=C1O)COC)C,O=C(OC)C(NO)CC=1C=CC=CC1,ON=CCC1=CC=C(OC)C(OC)=C1,O=C(NC)C1=CC=C(OC)C(OC)=C1,O=C(O)CC(N)CC1=CC=C(O)C=C1,O=C(OC)C(N)CC1=CC=C(O)C=C1,O=C(OC)C(N)CC1=CC=C(O)C=C1,O=C(N)C(O)CC1=CC=C(OC)C=C1,O=C(OCC=1C=CC=CC1)NCCO,OC=1C=C2C(=CC1O)C(NCC2O)C,O=C(O)C(NC)CC1=CC=C(O)C=C1,OC=1C=C2C(=CC1OC)CNCC2O,OC=1C=C(OC)C=C2C1C(O)CNC2,O=C(O)C1=NC=C(C=C1)CCC(O)C,O=C(C=CN(C)C)C1C(=O)CCC1=O,O=C(O)C(N)CC1=CC=C(OC)C=C1,OC=1C(OC)=CC=C2C1CNCC2O,O=C(O)CC(N)C1=CC=C(OC)C=C1,N#CC=1OC(OC)C(C(=O)C)C(C1)C,O=C(O)C1=CC(=O)NC(=C1)CC(C)C,O=C(O)C(N)CC=1C=CC=C(C1)CO,O=C(O)C(N)CC1=CC=C(C=C1)CO,O=C(OC)C=1C=CC=C(OC)C1NC,O=C(OC)C1=CN=CC(=C1)C(OC)C,O=C(O)C(N)(C)CC=1C=CC=C(O)C1,O=C(O)C(N)(C)CC1=CC=C(O)C=C1,O=C(O)C1=CC=C(OC(C)C)C(N)=C1,O=C1C=C2N(C)CCOC2(O)C=C1C,O=C(O)C(NOCC=1C=CC=CC1)C,O=C(O)CNCC1=CC=C(OC)C=C1,O=C(O)C(O)C(N)CC=1C=CC=CC1,O=C(O)C(N)COCC=1C=CC=CC1,O=C1C=C(OC=C1O)CN2CCCC2,O=C(NC1CCCCC1)C(F)(F)F,O=C1NC(=O)C2(C)C3OC(CC3)C12C,O=C1OC(CN2C=CC(O)=C12)C(C)C,O=C(NC(C)CO)C=1C=CC=CC1O
27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27,27
1.0,0.007308259825446528,0.007281395579008514,0.007178375468638242,0.0071951197244787685,0.00706460557270045,0.006960697545605052,0.006943507338279447,0.0069186221896764336,0.0069186221896764336,0.00685399129589681,0.006792107560447118,0.00668456625296059,0.006707515723062332,0.006530386687266656,0.006517630573853552,0.0064640445400590526,0.006441910525275601,0.006502328794968518,0.006411667345195687,0.006438006858686521,0.006322668469476616,0.00627973295669541,0.006381302744352519,0.006371651612674592,0.006248777766992684,0.006259294386349886,0.006253157279651165,0.006263914805761053,0.0060347154836626025,0.0060037180402499205,0.005713386988443338,0.005692194659054825,0.005785656416116342,0.005581937525252659,0.005540915233743953,0.005629425779742941,0.0054822030722124215,0.0048079859503305745,0.0047957257073049896
1.0,0.9367659944415788,0.9257187944677328,0.9236284615812486,0.8976814077352394,0.8802440270108572,0.8634263657221941,0.849175874419517,0.8449275875842638,0.8145225323721855,0.8125099613013761,0.8113563398574303,0.8079822000714613,0.8037527804120178,0.7852399177402531,0.784520646017409,0.7687243744252926,0.7595728841745202,0.7543314620330601,0.7432615658292315,0.7313986806778074,0.7305060081630511,0.7234256964225948,0.6840569108224094,0.6483735185970397
InChI=1S/C10H14N2O2/c1-6-3-4-12(10(6)14)8-5-7(2)9(13)11-8/h3,7-8H,4-5H2,1-2H3,(H,11,13),InChI=1S/C10H14N2O2/c1-6-4-10(12-8(3)13)14-9(5-11)7(6)2/h6,10H,4H2,1-3H3,(H,12,13),InChI=1S/C10H14N2O2/c1-5-3-4-11-9-7(6(2)13)10(14)12-8(5)9/h5,8,11H,3-4H2,1-2H3,(H,12,14),InChI=1S/C10H14N2O2/c1-12-10(13)9-5-8(14-2)4-3-7(9)6-11/h3-5H,6,11H2,1-2H3,(H,12,13),InChI=1S/C10H14N2O2/c11-6-7-12-10(13)14-8-9-4-2-1-3-5-9/h1-5H,6-8,11H2,(H,12,13),InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14),InChI=1S/C10H14N2O2/c11-9-7(4-8(13)10(9)14)6-2-1-3-12-5-6/h1-3,5,7-10,13-14H,4,11H2,InChI=1S/C10H14N2O2/c1-6(2)8-5-9(11-13)7(3)4-10(8)12-14/h4-6,12,14H,1-3H3,InChI=1S/C10H14N2O2/c1-8-3-2-4-9(7-8)12-10(14)11-5-6-13/h2-4,7,13H,5-6H2,1H3,(H2,11,12,14),InChI=1S/C10H14N2O2/c11-9-7(5-8(13)10(9)14)6-1-3-12-4-2-6/h1-4,7-10,13-14H,5,11H2,InChI=1S/C10H14N2O2/c1-8-2-4-9(5-3-8)12-10(14)11-6-7-13/h2-5,13H,6-7H2,1H3,(H2,11,12,14),InChI=1S/C10H14N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14),InChI=1S/C10H14N2O2/c1-14-10(13)12-7-6-8-4-2-3-5-9(8)11/h2-5H,6-7,11H2,1H3,(H,12,13),InChI=1S/C10H14N2O2/c1-6(13)9(12-14)8-7(4-5-11)10(8,2)3/h7-8,14H,4H2,1-3H3,InChI=1S/C8H11N5O/c1-11-4-12(2)6-5(11)7(14)13(3)8(9)10-6/h4H,1-3H3,(H-,9,10,14)/p+1,InChI=1S/C10H14N2O2/c1-11-4-7-3-9(10(13)14)12(2)6-8(7)5-11/h4-5,9H,3,6H2,1-2H3,(H,13,14),InChI=1S/C10H14N2O2/c1-6-7(2)12-10(8(3)11-6)5-14-9(4)13/h5H2,1-4H3,InChI=1S/C10H14N2O2/c1-8(12(2)11-14)10(13)9-6-4-3-5-7-9/h3-8,10,13H,1-2H3,InChI=1S/C10H14N2O2/c1-2-14-10(13)5-7-3-4-8(11)6-9(7)12/h3-4,6H,2,5,11-12H2,1H3,InChI=1S/C10H14N2O2/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14),InChI=1S/C10H14N2O2/c1-11-10(13)9(12-14)7-8-5-3-2-4-6-8/h2-6,9,12,14H,7H2,1H3,(H,11,13),InChI=1S/C10H14N2O2/c1-2-9-7(5-14-10(9)13)3-8-4-11-6-12-8/h4,6-7,9H,2-3,5H2,1H3,(H,11,12),InChI=1S/C10H14N2O2/c13-9-6-7-12(10(14)11-9)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,11,13,14),InChI=1S/C10H14N2O2/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h6-7H,1-5H2,(H2,11,12,13,14),InChI=1S/C10H14N2O2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h7-8H,1-6H2
194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.10363642409,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688,194.105527688
CNP0303296,CNP0412162,CNP0329734,CNP0342696,CNP0036736,CNP0068763,CNP0010519,CNP0071063,CNP0317553,CNP0236384,CNP0293021,CNP0225493,CNP0030218,CNP0371657,CNP0436712,CNP0139877,CNP0071673,CNP0396248,CNP0067477,CNP0183073,CNP0244726,CNP0258742,CNP0125264,CNP0250730,CNP0244435
C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C8H12N5O+,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2,C10H14N2O2
nan,nan,nan,nan,nan,nan,Organonitrogen compounds,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan,nan
O=C1C(=CCN1C2NC(=O)C(C)C2)C,N#CC=1OC(NC(=O)C)CC(C1C)C,O=C1NC2C(NCCC2C)=C1C(=O)C,OC(=NC)C1=CC(OC)=CC=C1CN,O=C(OCC=1C=CC=CC1)NCCN,O=C(C1=CN=C(O)C=C1)CCCNC,OC1CC(C=2C=NC=CC2)C(N)C1O,O=NC=1C=C(C(=CC1C)NO)C(C)C,O=C(NC1=CC=CC(=C1)C)NCCO,OC1CC(C=2C=CN=CC2)C(N)C1O,O=C(NC1=CC=C(C=C1)C)NCCO,O=C(O)C(N)CC=1C=CC=C(C1)CN,O=C(OC)NCCC=1C=CC=CC1N,N#CCC1C(C(=NO)C(=O)C)C1(C)C,O=C1C2=C(N=C(N)N1C)[N+](=CN2C)C,O=C(O)C1N(C)CC2=CN(C=C2C1)C,O=C(OCC1=NC(=C(N=C1C)C)C)C,O=NN(C)C(C)C(O)C=1C=CC=CC1,O=C(OCC)CC1=CC=C(N)C=C1N,O=C(O)C(N)CCC=1C=CC=CC1N,O=C(NC)C(NO)CC=1C=CC=CC1,O=C1OCC(CC2=CN=CN2)C1CC,O=C1C=CN(C(=O)N1)C2CCCCC2,O=C1NC(=O)C(=CC2CCCCC2)N1,O=C1N2CCCC2C(=O)N3CCCC13
153,153,153,153,153,153,153,153,153,153,153,153,153,153,153,153,153,153,153,153,153,153,153,153,153
1.0,0.010289069967104221,0.010245832358992079,0.010766975406958552,0.010496967366266373,0.010154546682310011,0.010076523328814327,0.010001417040369888,0.010043119691905137,0.009804247371177516,0.009876173929990312,0.010400740610202413,0.011574957214757087,0.009486012220602875,0.009422766032583343,0.009523017958526211,0.009367606709026716,0.009923670756981619,0.009559460204471714,0.00966546017590789,0.010121581776975684,0.009175134672239484,0.009102707271432989,0.008930523209405187,0.008662212695868933
nf_resume_cmd.sh 0000644 0000000 0000000 00000001172 14563456221 012727 0 ustar root root nextflow run /app/workflows_user/chemwalker_nextflow_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/96c2d2be678a45718050fe4aca5a5bfc/job_parameters.yaml -w /data/nf_data/server/nf_work/96c2d2be678a45718050fe4aca5a5bfc -with-report /data/nf_data/server/nf_tasks/96c2d2be678a45718050fe4aca5a5bfc/job_report.html -with-timeline /data/nf_data/server/nf_tasks/96c2d2be678a45718050fe4aca5a5bfc/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/96c2d2be678a45718050fe4aca5a5bfc/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/96c2d2be678a45718050fe4aca5a5bfc -c /app/launchserver/nextflow.config submission_parameters.yaml 0000644 0000000 0000000 00000000624 14563456221 015070 0 ustar root root adduct: '[M+H]+'
comp: '0'
create_time: 2024-02-15 10:48:20 PST-0800
description: chemwalker_010_spl_GSA_ionsexclusivoslista_semruido
ion_mode: '1'
ppm: '15'
task: 96c2d2be678a45718050fe4aca5a5bfc
taskid: 1abad20ab0b44181a0421a4371b5ca00
user_db: LIBRARYLOCATION/STRUCTURE/Chemwalker/COCONUT.psv
workflow: FBMN-gnps2
workflow_version: SERVER:0.1.2;WORKFLOW:0.1
workflowname: chemwalker_nextflow_workflow
workflowdisplay.yaml 0000644 0000000 0000000 00000001626 14563456221 013715 0 ustar root root name: chemwalker_nextflow_workflow
displayname: Chem Walker results
Views:
- name: random_walk_output
displayname: Random walk structures tsv
viewname: random_walk_output
displaytype: datatable
parameters:
filename: nf_output/random_walk_output.tsv
columns:
- title: "Cluster index"
data: cluster index
- title: "Score"
data: Score
- title: "InChI"
data: InChI
- title: "FragmenterScore_Values"
data: FragmenterScore_Values
- title: "Identifier"
data: Identifier
- title: "plPeaks"
data: plPeaks
- name: random_walk_graphml
displayname: Random walk structures graphml
viewname: random_walk_graphml
displaytype: download
parameters:
filename: nf_output/random_walk_output.graphml