smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN1C(=O)[C@@H]([C@H]2Sc3ccccc3NC2=O)SC1=S 1567370 MZRIIXRDUANGLU-RKDXNWHRSA-N 310.425 1.958 10 40 DDCB O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\Nc1ccccc1 408547105 WZHGLZVHMBGGPJ-LCYFTJDESA-N 311.297 1.854 10 40 DDCB CC1CCN(C[C@@H]2OC[C@H](NCc3ccccc3O)[C@H]2O)CC1 514289398 SCINRQQNPOZHBR-RYQLBKOJSA-N 320.433 1.342 10 40 DDCB biogenic,in-vitro O=C(O)[C@H]1CN[C@@H](c2cc(Br)ccc2O)S1 5630853 XCCXTQUCIOYLPS-RKDXNWHRSA-N 304.165 1.943 10 40 DDCB CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)C=[N+]=[N-] 96331752 QSUSHJCTLYBLNG-ZDUSSCGKSA-N 319.361 1.966 10 40 DDCB CC(C)NC(=O)NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1 55339655 FMOLWGYWEASUGR-AWEZNQCLSA-N 318.421 1.596 10 40 DDCB O=C1NC(=S)NC(=O)C1=CNc1cc(Cl)cc(Cl)c1 4339020 FZAPFNIJSUXOHD-UHFFFAOYSA-N 316.169 1.820 10 40 DDCB C[C@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1ccc(N2CCCC2)cc1 72324769 HBLTWNSXMOGVNU-KFKAGJAMSA-N 315.461 1.926 10 40 DDCB Cc1cccc(/C=C2\SC(=S)N([C@H](CO)C(=O)O)C2=O)c1 5373474 PPGHQXOEZFSNNT-CHPNCVJKSA-N 323.395 1.642 10 40 DDCB CCCCN1C(=O)N=C(O)/C(=C/N[C@@H]2CCCC[C@@H]2N)C1=O 102523428 PSLCQCXZUWLANP-QMZLHQMTSA-N 308.382 1.449 10 40 DDCB Cc1n[nH]c(C(F)(F)F)c1/N=N/N1CCC(C(N)=O)CC1 104127841 TXOAGTLKMQQKTB-HTXNQAPBSA-N 304.276 1.933 10 40 DDCB O=C1c2ccccc2C(=O)c2c(NCS(=O)(=O)O)cccc21 5336934 MZTMEGBRGHHWJV-UHFFFAOYSA-N 317.322 1.719 10 40 DDCB COc1ccc2c(c1)CCCN2CC(=O)N1CCO[C@H](C)C1 10057103 XDCDILAJPGAHFC-CYBMUJFWSA-N 304.390 1.695 10 40 DDCB O=S1(=O)CC[C@H](CNCc2ccc(N3CCOCC3)cc2)C1 48709527 DBAVHPXASOXDSI-OAHLLOKOSA-N 324.446 1.048 10 40 DDCB CCN(/C=C1\C(=O)NC(=O)N(c2ccccc2OC)C1=O)CC 408536945 BRCVWCJLKIZOQK-ZHACJKMWSA-N 317.345 1.504 10 40 DDCB Cn1c(=O)c2[nH]c(/N=N\Nc3ccccc3F)nc2n(C)c1=O 100716102 CQVXYZKCWRVWRZ-UHFFFAOYSA-N 317.284 1.210 10 40 DDCB C[C@H](NC(=O)c1cc(O)cs1)c1nnnn1-c1ccccc1 101161671 ZPRFDARWDGUTQU-VIFPVBQESA-N 315.358 1.920 10 40 DDCB CCCNC(=O)[C@H]1CS[C@@H](c2ccccc2O)N1C(C)=O 4699296 URCRGCZHIRMTPS-DOMZBBRYSA-N 308.403 1.881 10 40 DDCB COc1ccc(N2CCC(N(C)CCn3cncn3)CC2)cc1 95405154 USVXEAOAWPXESG-UHFFFAOYSA-N 315.421 1.888 10 40 DDCB Nc1ccc(CN(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1 575423174 YTHLFYNLUBIHGH-HZPDHXFCSA-N 324.446 1.437 10 40 DDCB COc1cccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)c1 13343658 MISPUNSRUZDIMK-POHAHGRESA-N 309.368 1.981 10 40 DDCB O=C(C[C@H]1SC(=S)NC1=O)Nc1cccc(C(=O)O)c1 34926874 YKEADSALOCFDCF-MRVPVSSYSA-N 310.356 1.230 10 40 DDCB CN1CC[C@@H](CNCc2ccc(N3CCOCC3)c(F)c2)C1 78552714 CQJYVTUCFBAZPT-HNNXBMFYSA-N 307.413 1.704 10 40 DDCB O=C1NC(=O)C(=CNc2ccc(SC(F)F)cc2)C(=O)N1 6225300 QTNLKQSSKUHUTP-UHFFFAOYSA-N 313.285 1.663 10 40 DDCB CC1(C)[C@]2(C)CC[C@]1(C(=O)NCc1cccnc1)C(=O)C2=O 100260048 OHHHPAAKKORGPE-IAGOWNOFSA-N 300.358 1.662 10 40 DDCB CCN(CC)CCCN/C=C1/C(=O)N=C(S)N(C2CC2)C1=O 102483437 ZTEQRGIDUUCHLR-BENRWUELSA-N 324.450 1.009 10 40 DDCB Cc1ccc(N/N=N/c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1 100697919 GSDVDCFDIVEOAH-UHFFFAOYSA-N 313.321 1.380 10 40 DDCB Cc1ccc(C)c(N2C(=O)/C(=C/NC3CC3)C(=O)NC2=S)c1 5625964 LSUZSCAXEOUEOY-XYOKQWHBSA-N 315.398 1.687 10 40 DDCB Cc1cc(=O)oc2c(CN[C@@H]3CCS(=O)(=O)C3)c(O)ccc12 9530417 PECNNRHIOPOHFE-SNVBAGLBSA-N 323.370 1.084 10 40 DDCB Cc1c(Cl)cccc1NC=C1C(=O)N(C)C(=O)N(C)C1=O 2779674 JHVUJSYBQJSQNS-UHFFFAOYSA-N 307.737 1.995 10 40 DDCB CNS(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O 5555427 IUUYPHMWUGXAQS-UHFFFAOYSA-N 301.323 1.370 10 40 DDCB CC(=O)NC1=NC(=O)/C(=C/Nc2ccccc2C(=O)O)S1 618255025 NJISVKLXPWWGOX-POHAHGRESA-N 305.315 1.404 10 40 DDCB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NCCc1ccc(O)c(O)c1 104850885 WRAAJUOQWOTLSW-AZHAFVHUSA-N 317.341 1.279 10 40 DDCB CN1C(=O)NC(=O)/C(=C/N[C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)C1=O 101215379 GJEOSPDOTNOWGL-UAGDCYRJSA-N 305.378 1.383 10 40 DDCB O=[N+]([O-])[C@H]1CCCC[C@H]1/[N+]([O-])=[N+](\[O-])[C@@H]1CCCC[C@H]1[N+](=O)[O-] 5375980 NSORCKLSDCGQTF-BRQHNHSWSA-N 316.314 1.635 10 40 DDCB O=c1oc2cc(CN3CCOCC3)c(O)cc2c2c1NCCC2 20411305 PFNNZLRUKNKKJX-UHFFFAOYSA-N 316.357 1.689 10 40 DDCB biogenic CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@H]1N=[N+]=[N-] 4530743 WCSBCLMCXJSBOJ-WHCZJHEKSA-N 307.306 1.512 10 40 DDCB CC(=O)c1cc(F)cc(CN2C[C@@H](C(N)=O)CC[C@@H]2C)c1O 72273205 VJLYVKBLTLQGRI-ONGXEEELSA-N 308.353 1.820 10 40 DDCB CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])s2)C(=O)NC1=S 4808978 FVQLBIHAFGXEJD-ALCCZGGFSA-N 311.344 1.303 10 40 DDCB CN1CCC(N(C)C(=O)[C@@]23CC[C@](C)(C(=O)C2=O)C3(C)C)CC1 101428887 UCXFEBNLXZQMTC-QZTJIDSGSA-N 320.433 1.504 10 40 DDCB O=C1c2c(O)ccc(O)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21 19832398 PPXPCKBOIVQWQT-UHFFFAOYSA-N 301.210 1.487 10 40 DDCB COc1cccc(/C=C2\SC(N3CCOCC3)=NC2=O)c1 13784845 ROBWKQLHJQDOPJ-RAXLEYEMSA-N 304.371 1.998 10 40 DDCB CCc1nc2n(n1)[C@H](c1ccc(O)c(O)c1)C=C(C(=O)O)N2 102334180 PDYBUZUBXICOLZ-VIFPVBQESA-N 302.290 1.235 10 40 DDCB COc1ccc2c(C=C3C(=O)NC(=S)NC3=O)cccc2c1 95562199 HNBLDVOULRZFLV-UHFFFAOYSA-N 312.350 1.763 10 40 DDCB O=C(C1CC1)N1CCCN(c2ccc3c(c2)OCCO3)CC1 12143889 APUJZRWIIGOZIN-UHFFFAOYSA-N 302.374 1.907 10 40 DDCB CN(C)c1ccc(/C=C2\SC(=S)N(NC(N)=O)C2=O)cc1 12524036 IHGFGYJWARGMRK-YFHOEESVSA-N 322.415 1.537 10 40 DDCB CC1=NN(c2ccccc2)C(=O)/C1=C\N1CC(=O)NC1=S 16958454 HRWJBSXWASNTNB-XFFZJAGNSA-N 300.343 1.010 10 40 DDCB COc1ccc(N2CCN(c3ccc4nncn4n3)CC2)cc1 4911124 ABECPJLCOALIFL-UHFFFAOYSA-N 310.361 1.460 10 40 DDCB CCCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC 409410613 YMUCDBYHYMUNIB-UHFFFAOYSA-N 318.329 1.624 10 40 DDCB COc1ccc(N(CC(=O)N2CCNC2=O)[C@H](C)C2CC2)cc1 96405530 ABNWRQHWNBMRLQ-GFCCVEGCSA-N 317.389 1.852 10 40 DDCB COc1ccccc1N1C(=O)/C(=C/NC2CC2)C(=O)NC1=S 5817980 UQGAFPCZVGFSHB-CSKARUKUSA-N 317.370 1.079 10 40 DDCB Cn1cccc1/C=C1/C(=O)NC(=O)N(c2ccccc2F)C1=O 501554 UGHWCUBMYPEWNP-LUAWRHEFSA-N 313.288 1.831 10 40 DDCB Cc1c(CC(=O)N2CCCC2)c(=O)oc2c(O)c(O)ccc12 12896326 GZKOJAOPIGNEBC-UHFFFAOYSA-N 303.314 1.678 10 40 DDCB biogenic O=C1N=C(O)/C(=C/NCc2ccco2)C(=O)N1Cc1ccco1 103123701 AAKSTIFLLHMADM-WQLSENKSSA-N 315.285 1.965 10 40 DDCB COc1ccc2c(c1)CCCN2Cc1cc(=O)n(C)c(=O)n1C 11038399 UEBMQUVXYHMALL-UHFFFAOYSA-N 315.373 1.045 10 40 DDCB O=C1c2cc(O)c(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O 1668763 JIVANWVLNGMSOX-HUUCEWRRSA-N 304.254 1.186 10 40 DDCB biogenic CCn1cccc1/C=C1\C(=O)NC(=O)N(c2ccncc2)C1=O 409393081 OXMKGMUMXDPYCZ-JLHYYAGUSA-N 310.313 1.569 10 40 DDCB CS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c2ccccc12 3075871 DFYMRZRQFJSZSB-UHFFFAOYSA-N 314.388 1.583 10 40 DDCB Cc1cc(C(=O)NS(C)(=O)=O)c(C)n1-c1ccccc1F 40544020 SJRRBPKKLBULMI-UHFFFAOYSA-N 310.350 1.923 10 40 DDCB CC[C@@H](C)Oc1ccccc1C=C1C(=O)NC(=S)NC1=O 408601168 IWOORFWIDNVSQL-SECBINFHSA-N 304.371 1.778 10 40 DDCB CCCNC(=O)[C@H](C)NC(=O)NCc1ccc(N(C)C)c(F)c1 65522503 CGVAHAPBHPOABT-NSHDSACASA-N 324.400 1.606 10 40 DDCB Cn1cccc1/C=C1\SC(=S)N(N2CCOCC2)C1=O 12492126 MZYDYYQHBAUKOM-LUAWRHEFSA-N 309.416 1.474 10 40 DDCB O=C(C[C@H]1SC(=S)NC1=O)Nc1ccc2c(c1)OCO2 34926902 UFMWMIJRZXSPPU-SECBINFHSA-N 310.356 1.260 10 40 DDCB CC(C)(CO)NC(=O)C1CCN(Cc2ccccc2O)CC1 199402485 FJITXZFHAJFEAY-UHFFFAOYSA-N 306.406 1.491 10 40 DDCB COc1cc(C)cc(CN2CCN(c3ncccn3)CC2)c1O 89568897 NRXPPVYTFASVFQ-UHFFFAOYSA-N 314.389 1.821 10 40 DDCB CCC1=C(C(=O)OC)[C@H](c2ccc(O)c(O)c2)n2ncnc2N1 16740791 FHMRGQYNKBXYIG-ZDUSSCGKSA-N 316.317 1.541 10 40 DDCB O=C(NCCc1ccc(O)c(O)c1)[C@H]1COc2ccccc2O1 2626509 MEHVAMOHHSLLEP-MRXNPFEDSA-N 315.325 1.597 10 40 DDCB COc1cc2c(cc1C[C@@H]1SC(=S)N(C)C1=O)OCO2 8091655 GCWMKAPOXQMROH-NSHDSACASA-N 311.384 1.825 10 40 DDCB COc1cc(/C=C2/SC(=S)N(NC(C)=O)C2=O)ccc1O 13590091 BDMAISSPHUKUBG-IZZDOVSWSA-N 324.383 1.653 10 40 DDCB CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1 13942016 XSRFMIXKLRNIMR-JLHYYAGUSA-N 317.414 1.789 10 40 DDCB COc1ccc(N2CCCN(C(=O)c3csnn3)CC2)cc1 71821401 MXVQSXIJQALTHY-UHFFFAOYSA-N 318.402 1.899 10 40 DDCB Cc1ccc(NC(=O)C(=O)[C@H]2SC(=S)NC2=O)cc1C 104973547 IJMPWPIXUPYDSA-SNVBAGLBSA-N 308.384 1.328 10 40 DDCB CCc1cc(CN2CCO[C@H](C(N)=O)C2)c(O)c(C(C)(C)C)c1 50926987 MALGUEVXENBIDK-HNNXBMFYSA-N 320.433 1.938 10 40 DDCB COC(=O)/C=C1/SC(NC(=O)c2ccc(OC)cc2)=NC1=O 13775614 CMINJRUCZHOFCH-JXMROGBWSA-N 320.326 1.111 10 40 DDCB CN(C)c1ccc(/C=C/C=c2/sc3n(c2=O)CCCN=3)cc1 17084794 NRCFBLVXXATGHS-PVZSTHCMSA-N 313.426 1.493 10 40 DDCB O=c1/c(=C/c2ccc(O)c(O)c2)sc2nc3ccccc3n12 111119 PZIZLKJGPGUSCJ-ZSOIEALJSA-N 310.334 1.868 10 40 DDCB CCCCN1C(=O)/C(=C/NN2CCCCCC2)C(=O)NC1=S 6264283 IEHASQOGVMMVAV-VAWYXSNFSA-N 324.450 1.294 10 40 DDCB CCN(CC)c1ccc(/N=N/C2C(=O)NC(=O)NC2=O)cc1 100989571 NYZLAYQSZVTQIV-ISLYRVAYSA-N 303.322 1.351 10 40 DDCB CCc1nc2n(n1)[C@H](c1cccc(OC)c1O)C=C(C(=O)O)N2 102334192 KDXVLYGANCHUHJ-JTQLQIEISA-N 316.317 1.538 10 40 DDCB CC[C@H](C)N1C(=O)/C(=C\NCc2ccco2)C(=O)NC1=S 101089144 PJISXNONRCJRPB-ANHFWZFOSA-N 307.375 1.295 10 40 DDCB CC(=O)N1CCN(c2ccc(O[C@@H]3CCCNC3)cc2)CC1 14631847 NJPKGFBMGKOZES-QGZVFWFLSA-N 303.406 1.486 10 40 DDCB COc1cc([C@H]2NC(=O)c3ccccc3N2C)cc(O)c1O 9118413 XBHIYIFFIBNPPM-HNNXBMFYSA-N 300.314 1.985 10 40 DDCB O=C(NCc1ccc(N2CCOCC2)cc1)c1cc[n+]([O-])cc1 54285044 IQMDHLMSZARUBC-UHFFFAOYSA-N 313.357 1.087 10 40 DDCB Cc1cc(NCc2ccc(N3CCNC(=O)C3)cc2)nc(C)n1 32923722 UFBMLHQROXHVNB-UHFFFAOYSA-N 311.389 1.642 10 40 DDCB CC(=O)Nc1ccc(NC(=O)C[C@H]2SC(=S)NC2=O)cc1 34926880 FPBIVTHCUNYPAX-SNVBAGLBSA-N 323.399 1.490 10 40 DDCB CN1C(=O)/C(=C\c2ccc(N3CCCC3)cc2)C(=O)NC1=S 4468367 WGPJBXABJCGBAC-RAXLEYEMSA-N 315.398 1.543 10 40 DDCB Nc1ncnc2[nH]c(/N=N/c3ccc(S(=O)(=O)O)cc3)nc12 4429882 UODCGYAALBSTPF-ISLYRVAYSA-N 319.306 1.597 10 40 DDCB O=C(O)CN1C(=O)/C(=C2\C(=O)Nc3ccccc32)SC1=S 3765960 NODQFFGVNPUSQK-MDZDMXLPSA-N 320.351 1.295 10 40 DDCB COc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=O)NC1=O 9087212 KXAGAFWODPZSHZ-YRNVUSSQSA-N 317.345 1.484 10 40 DDCB Cc1cc(C)cc(N2C(=O)N=C(O)/C(=C\NCCO)C2=O)c1 102561891 FNPSVFKDKUCLFF-XYOKQWHBSA-N 303.318 1.192 10 40 DDCB CNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O 4146862 GUKLXGBVIZNLMF-UHFFFAOYSA-N 301.323 1.370 10 40 DDCB O=C1N=C(O)N(c2ccccc2)C(=O)/C1=C/NN1CCCCC1 8743617 CLIDQMWVPRZRDE-ACCUITESSA-N 314.345 1.348 10 40 DDCB Nc1ccc(CN(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1 575423175 YTHLFYNLUBIHGH-JKSUJKDBSA-N 324.446 1.437 10 40 DDCB CCOc1cccc(/C=C2\C(=O)NC(C)=C2C(=O)OC)c1O 14406514 KIUIZODDMQLAAQ-FLIBITNWSA-N 303.314 1.751 10 40 DDCB O=C1/C(=C/c2ccco2)SC(=S)N1CCS(=O)(=O)O 2697096 RQTAGYINGRQDJC-VURMDHGXSA-N 319.385 1.369 10 40 DDCB COC(=O)COc1ccc(/C=C2/SC(=S)NC2=O)cc1 409351537 UWFCMJBAFZGVJY-UXBLZVDNSA-N 309.368 1.727 10 40 DDCB COc1ccc(C(=O)NN2C(=O)CSC2=S)cc1OC 1465591 DIBDPNVAAXLIGZ-UHFFFAOYSA-N 312.372 1.209 10 40 DDCB O=Cc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1 1946834 DRCKRODNWJYUCB-YHYXMXQVSA-N 307.352 1.785 10 40 DDCB CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C\NC(C)=S 104304280 PRQFUOUPQRAPDA-XFXZXTDPSA-N 317.370 1.773 10 40 DDCB CCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OCC 4093710 SHYBEPPYWPOWCM-UHFFFAOYSA-N 318.329 1.624 10 40 DDCB O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/NC1CC1 5763075 MSGHAKBRTKQIHN-YRNVUSSQSA-N 305.721 1.559 10 40 DDCB COCCN1C(=O)/C(=C\c2ccccc2O)C(C(=O)OC)=C1C 408975587 NMYPIHBTUADHJS-RAXLEYEMSA-N 317.341 1.711 10 40 DDCB CC1=NN(c2ccccc2)C(=O)/C1=C/NC(=S)C(N)=S 104304711 AAVWMMYXMRRYCY-JXMROGBWSA-N 304.400 1.496 10 40 DDCB COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\N(C)C 29763524 BMJJWGHNWNIFAV-QINSGFPZSA-N 314.385 1.964 10 40 DDCB COc1ccc(N2CCN(c3nccc(OC)n3)CC2)cc1 71924287 GLCZVXDFRZESEE-UHFFFAOYSA-N 300.362 1.820 10 40 DDCB CCOC(=O)c1ccc(/N=N/c2c(N)nc(N)nc2N)cc1 100057625 WZQQJVQXDUYDPT-FMQUCBEESA-N 301.310 1.815 10 40 DDCB CCS(=O)(=O)Nc1ccc(O)c(Sc2ncn[nH]2)c1 11566496 QJHXMLPVGOJZHJ-UHFFFAOYSA-N 300.365 1.423 10 40 DDCB CN1N=C(C(=O)NCc2ccc3c(c2)CCCN3C)CCC1=O 58290407 COYQTIPUAGXZMW-UHFFFAOYSA-N 314.389 1.293 10 40 DDCB O=C(Cn1ccnc1)N(Cc1ccccc1O)C[C@@H]1CCCO1 95434352 PNZMXGCZZQBNSO-HNNXBMFYSA-N 315.373 1.797 10 40 DDCB CCC([C@@H]1SC(=S)NC1=O)[C@H]1SC(=S)NC1=O 18203583 JIUJMLDDJZMUKF-NVGWPGHNSA-N 306.459 1.046 10 40 DDCB COC(=O)/C=C1/SC(NC(=O)c2cccc(Cl)c2)=NC1=O 443497 KMGIXEXDZSRDHV-RMKNXTFCSA-N 324.745 1.756 10 40 DDCB O=C(O)c1cc(S(=O)(=O)Nc2ccc(O)cc2)ccc1O 36396 DKRQPYOOBYXQGP-UHFFFAOYSA-N 309.299 1.597 10 40 DDCB COc1ccc(-n2nnnc2CNC(=O)c2ccccc2)cc1 16955114 ZMFRVLFICULDBW-UHFFFAOYSA-N 309.329 1.601 10 40 DDCB O=C(COc1ccc(F)cc1)NN1C(=O)CSC1=S 4106591 BGUQCUVAPIZOBO-UHFFFAOYSA-N 300.336 1.096 10 40 DDCB CC(C)C(=O)N1CCN(Cc2cc3c(cc2O)OCO3)CC1 24574676 YBVHFROVXVZIBD-UHFFFAOYSA-N 306.362 1.421 10 40 DDCB CCN1C(=O)NC(=O)/C(=C/c2cc(C)n(CCOC)c2C)C1=O 5023429 CLMUVJGAVMKNDN-LCYFTJDESA-N 319.361 1.233 10 40 DDCB CN1C(=O)NC(=O)/C(=C/c2ccc(Br)s2)C1=O 4548198 WXNBSXSVXDBKCQ-XQRVVYSFSA-N 315.148 1.602 10 40 DDCB C[C@@H](O)Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O 14819806 LCYTUQNPPBLNJZ-SSDOTTSWSA-N 314.293 1.502 10 40 DDCB biogenic,in-vitro CCOc1cc(/C=C2\SC(NCCO)=NC2=O)ccc1O 256055449 HGFFXUPKICIJPS-WQLSENKSSA-N 308.359 1.343 10 40 DDCB CCOc1ccccc1N1C(=O)NC(=O)/C(=C\NC2CC2)C1=O 5673391 PLENWQRYEUJDDA-PKNBQFBNSA-N 315.329 1.304 10 40 DDCB CC(C)(C)N1C(=O)NC(=O)/C(=C/NCCc2ccccc2)C1=O 101045220 UDXMUTPAAAVOOY-QBFSEMIESA-N 315.373 1.580 10 40 DDCB COCCN/C=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C 13553099 SONIUUSYHDJWAN-UKTHLTGXSA-N 304.306 1.437 10 40 DDCB Nc1nc(N)c(/N=N/c2ccc(SCC(=O)O)cc2)c(N)n1 4879404 JBMRSPDMJLJDFI-VHEBQXMUSA-N 319.350 1.815 10 40 DDCB COc1ccc(N2CCCN(C(=O)c3cnsn3)CC2)cc1 55878630 GIIPAICZUHUBKU-UHFFFAOYSA-N 318.402 1.899 10 40 DDCB COCCNC(=O)N[C@H](C)c1ccc(N2CCOCC2)cc1 65279019 USERWLYBLFOUQF-CYBMUJFWSA-N 307.394 1.530 10 40 DDCB Cc1cccc(C(=O)NCc2ccc(N3CCNC(=O)C3)cc2)c1 40515612 ZGHWRJTTZILEMC-UHFFFAOYSA-N 323.396 1.861 10 40 DDCB O=C1N[C@@H](c2ccc(N3CCOCC3)c(F)c2)N2CCCC[C@@H]12 96429880 WGCMQWLBNCRWFP-JKSUJKDBSA-N 319.380 1.645 10 40 DDCB CCN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)C(=O)NC1=S 409392006 MTFYECYEKUUGMC-VMPITWQZSA-N 310.762 1.692 10 40 DDCB COC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(N(C)C)cc1 4059297 ZIANFKJIUWWRND-AWEZNQCLSA-N 313.361 1.806 10 40 DDCB CC(C)NC(=O)C1=C2CCCN2c2ccc(F)cc2S1(=O)=O 67245867 CTFDEJPLZZWUBW-UHFFFAOYSA-N 324.377 1.949 10 40 DDCB CC[C@H](C)N1C(=O)/C(=C\NN2CCCCC2)C(O)=NC1=S 38161081 CNQMQQVRALSQAR-RGAIUGGKSA-N 310.423 1.743 10 40 DDCB O=C1N=C(N2CCN(CCO)CC2)S/C1=C\c1ccccc1 88768 NBSRKEZWTDWSHY-OWBHPGMISA-N 317.414 1.267 10 40 DDCB COc1ccc(N2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)cc1 16043901 WNMUCKVTRRUJAP-UHFFFAOYSA-N 313.357 1.346 10 40 DDCB COc1ccccc1/C=C1/SC(N2CCOCC2)=NC1=O 256254 VWAWKRNOYSHZSA-JLHYYAGUSA-N 304.371 1.998 10 40 DDCB COC(=O)[C@@H](C)N1C(=O)/C(=C/c2cccnc2)SC1=S 1277023 MEOXVEMODSLSCU-NDVARNPJSA-N 308.384 1.844 10 40 DDCB COc1ccc(-n2nnnc2CNC(=O)C2CCCC2)cc1 9570350 SAPWWGHGPFNRBA-UHFFFAOYSA-N 301.350 1.477 10 40 DDCB CCCCN1C(=O)NC(=O)/C(=C\c2nc3ccccc3[nH]2)C1=O 2290132 FSBIAFNIUYKHLU-MDZDMXLPSA-N 312.329 1.825 10 40 DDCB Cc1ccccc1N1C(=O)/C(=C/NC2CC2)C(=O)NC1=S 5818624 VTKGCPYZZHSAHG-DHZHZOJOSA-N 301.371 1.379 10 40 DDCB O=C(O)CCNC1=NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S1 6494662 ULTMDIRQMDERTL-YFHOEESVSA-N 321.314 1.629 10 40 DDCB O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2Cc1ccc(F)cc1 2248624 KICDEYGDXQQXTH-UHFFFAOYSA-N 323.283 1.479 10 40 DDCB CCCCCCN1C(=O)N=C(O)/C(=C/NN2CCOCC2)C1=O 6782979 VMTIWXOYBGFSRC-QXMHVHEDSA-N 324.381 1.206 10 40 DDCB O=C(O)CN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S 2309144 AJOCFOTYYPUXLO-UITAMQMPSA-N 324.339 1.881 10 40 DDCB Cn1cc(CNCc2ccc(N3CCC(CO)CC3)cc2)cn1 97197968 NUODLNRAEWRXLP-UHFFFAOYSA-N 314.433 1.919 10 40 DDCB Cc1nc2c(c(=O)[nH]1)CC[C@@H]1CN(Cc3ccccc3O)C[C@H]21 72336057 FVUNHKBTUYWNSL-DOMZBBRYSA-N 311.385 1.946 10 40 DDCB O=C1c2cc(O)c(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O 1668761 JIVANWVLNGMSOX-LSDHHAIUSA-N 304.254 1.186 10 40 DDCB biogenic CCc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-] 96193589 VAVYOIFMSWBXIX-UHFFFAOYSA-N 305.315 1.072 10 40 DDCB O=C1N=C(O)/C(=C\NN2CCCCC2)C(=O)N1Cc1ccco1 1251396 LNDLUEIJJFUBFH-FMIVXFBMSA-N 318.333 1.573 10 40 DDCB Nc1nc(SCc2cc(=O)oc3cc(O)c(O)cc23)n[nH]1 2649785 NGSOQKFWGAKDKF-UHFFFAOYSA-N 306.303 1.197 10 40 DDCB O=C1CN(c2ccc(CNC(=O)c3ccccc3)cc2)CCN1 40089854 FAJANGJSSYVNKV-UHFFFAOYSA-N 309.369 1.553 10 40 DDCB CN1C(=O)C(=Cc2ccc(O)c(Cl)c2)C(=O)N(C)C1=S 59140099 FAIQKTOHGMATRJ-UHFFFAOYSA-N 310.762 1.644 10 40 DDCB CCOC(=O)c1n[nH]cc1CN(C)c1ccc2c(c1)OCCO2 12147133 BIZCPGDPVIHRDK-UHFFFAOYSA-N 317.345 1.994 10 40 DDCB CN(C)c1ccc(CNS(=O)(=O)N2CCCCCC2)cc1 25147271 NFLYAKOWNZIOAO-UHFFFAOYSA-N 311.451 1.963 10 40 DDCB O=C1c2ccccc2C(=O)c2c1[nH][n+](=O)n2-c1ccc(F)cc1 408710514 DHCGCKTXWKHPCG-UHFFFAOYSA-O 310.264 1.634 10 40 DDCB CC(=O)N1CCN(c2ccc(OCC3CCNCC3)cc2)CC1 14631525 OEMQITRULYGRQW-UHFFFAOYSA-N 317.433 1.734 10 40 DDCB O=C1N=C(N2CCOCC2)S/C1=C\c1ccc(C(=O)O)cc1 13196540 CJGMSJNEPKHONN-XFXZXTDPSA-N 318.354 1.687 10 40 DDCB O=C1C(=O)[C@@H](C(=O)c2ccccc2)C(=O)[C@H]1C(=O)c1ccccc1 104366058 LTXGUVKIICCYCN-OKILXGFUSA-N 320.300 1.706 10 40 DDCB O=C1NC(=O)C(=Cc2ccc(-c3ccccc3F)o2)C(=O)N1 3670080 RDIQVJXOBQZVBI-UHFFFAOYSA-N 300.245 1.835 10 40 DDCB O=C(O)CN1C(=O)/C(=C\c2ccccc2C(=O)O)SC1=S 2025924 SCLUBSIOAGDLQL-WEVVVXLNSA-N 323.351 1.671 10 40 DDCB CCC(=O)N1CSC[C@H]1C(=O)NCc1ccc(N(C)C)cc1 69516940 SQYVVZTUBWERRH-AWEZNQCLSA-N 321.446 1.680 10 40 DDCB C[C@H](Cc1ccc(O)c(O)c1)NC(=O)c1cnn2c1CCCC2 97098116 OBDRCNUAIJOIEJ-LLVKDONJSA-N 315.373 1.992 10 40 DDCB O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/c1ccc[nH]1 2280705 RCOHKUQUXYWACK-MDWZMJQESA-N 313.288 1.816 10 40 DDCB CN(C)CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O 9530983 RZZZEQVBWGIZKW-UHFFFAOYSA-N 308.337 1.962 10 40 DDCB Nc1nc(N)c(/N=N\c2ccc(SCC(=O)O)cc2)c(N)n1 17429884 JBMRSPDMJLJDFI-HNENSFHCSA-N 319.350 1.815 10 40 DDCB C[C@@H](NC(=O)[C@H]1COCCO1)c1ccc(N2CCOCC2)cc1 68513301 LEQQVYZEWTYIQM-CZUORRHYSA-N 320.389 1.116 10 40 DDCB CC(=O)c1ccc(NC(=O)C[C@H]2SC(=S)NC2=O)cc1 34926824 SMWMMVATODBEQM-SNVBAGLBSA-N 308.384 1.734 10 40 DDCB CS(=O)(=O)N1CCN(Cc2c(O)ccc3ccccc23)CC1 13987834 IJLRNQGCVQGSFS-UHFFFAOYSA-N 320.414 1.623 10 40 DDCB O=C(NCCc1ccc(O)c(O)c1)[C@@H]1COc2ccccc2O1 2626508 MEHVAMOHHSLLEP-INIZCTEOSA-N 315.325 1.597 10 40 DDCB CCOC(=O)N1CCN(/N=N\c2c(C(=O)OC)n[nH]c2C)CC1 16932211 GJFLREPOUYWTQK-MSUUIHNZSA-N 324.341 1.278 10 40 DDCB CC(C)(COC[C@H](O)CN=[N+]=[N-])COC[C@H](O)CN=[N+]=[N-] 1857524245 ZMPSZIFDCZGUCJ-NXEZZACHSA-N 302.335 1.388 10 40 DDCB COc1ccc(N2CCN(C(=O)CCn3ccnc3)CC2)cc1 57158941 QTMZULUAFBHOHL-UHFFFAOYSA-N 314.389 1.631 10 40 DDCB O=C1/C(=C/N2CCOCC2)SC(=S)N1Cc1ccco1 618255171 QLDPXLWHHJVNEU-LUAWRHEFSA-N 310.400 1.814 10 40 DDCB CCc1nc2n(n1)[C@H](c1ccc(N(C)C)cc1)C=C(C(=O)O)N2 102334159 CEHMSZGOMANJHD-ZDUSSCGKSA-N 313.361 1.890 10 40 DDCB COc1ccccc1N1C(=O)/C(=C\NC2CC2)C(=O)N=C1S 103110788 UQGAFPCZVGFSHB-NTMALXAHSA-N 317.370 1.490 10 40 DDCB COc1ccc(N2CCN(C(=O)c3ccc[n+]([O-])c3)CC2)cc1 12534637 GBCZBUMMVZBFNR-UHFFFAOYSA-N 313.357 1.291 10 40 DDCB COc1ccc(C(=O)NC2(O)C(=O)c3ccccc3C2=O)cc1 226297271 JCFANHZMPSTCNJ-UHFFFAOYSA-N 311.293 1.193 10 40 DDCB CN(C)S(=O)(=O)CCCOc1ccc(N2CCCC2)cc1 75105052 KSTCNNJSCJEPFZ-UHFFFAOYSA-N 312.435 1.947 10 40 DDCB O=C(CCNCc1cc([N+](=O)[O-])ccc1O)N1CCCCC1 71792540 SULQVCHPGGHIMR-UHFFFAOYSA-N 307.350 1.793 10 40 DDCB Cc1cn2c(C=C3C(=O)N(C)C(=O)N(C)C3=O)c(C)nc2s1 32853590 DDSNVUDUXGTAAP-UHFFFAOYSA-N 318.358 1.446 10 40 DDCB CN1C(=O)C(=CN[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)C(=O)N(C)C1=O 102767654 LSUJECYWAUCMSF-MOCULFSLSA-N 319.405 1.725 10 40 DDCB Cc1cc(N(C)C)ccc1CNC(=O)c1n[nH]c(C)c1[N+](=O)[O-] 72286134 OTZOSVZIHPLNPC-UHFFFAOYSA-N 317.349 1.931 10 40 DDCB CC[C@H](C)N1C(=O)/C(=C\N[C@@H]2CCCC[C@H]2N)C(=O)N=C1S 254606894 GBHDLDQHKWFARI-SXFFNVPCSA-N 324.450 1.183 10 40 DDCB O=C(NN1C(=O)CSC1=S)c1cc2ccccc2c(=O)o1 5033525 NRXPQVAQJHLWLM-UHFFFAOYSA-N 320.351 1.298 10 40 DDCB Cc1nn(C)cc1/C=C1\SC(=S)N(CCC(=O)O)C1=O 80345675 NMONGIIGCCYFRJ-UITAMQMPSA-N 311.388 1.404 10 40 DDCB Cc1ccc(N2NC(=O)/C(=C\c3ccc(O)c(O)c3)C2=O)cc1 440008 XDCQKMGRYASMFB-MDWZMJQESA-N 310.309 1.868 10 40 DDCB CN1C(=O)C(=CN[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C(=O)N(C)C1=O 101344562 LSUJECYWAUCMSF-ILMHXZGMSA-N 319.405 1.725 10 40 DDCB CC[C@H](C)N1C(=O)/C(=C\N[C@@H]2CCCC[C@@H]2N)C(=O)N=C1S 103101275 GBHDLDQHKWFARI-QEPFGGMVSA-N 324.450 1.183 10 40 DDCB CC(=O)NC1=NC(=O)/C(=C/Nc2ccc(NC(C)=O)cc2)S1 618255056 OKLMUZTZZMZMOK-GHXNOFRVSA-N 318.358 1.664 10 40 DDCB O=C1c2ccccc2C(=O)c2cc(NCCOCCO)ccc21 4707538 QZZCADRWSCWNFK-UHFFFAOYSA-N 311.337 1.883 10 40 DDCB C/C=C/C=C1/SC(=S)N([C@H]2CCS(=O)(=O)C2)C1=O 5621333 JGXRZZUKKLHUFO-PFCGJAMLSA-N 303.430 1.494 10 40 DDCB O=C1C(=O)[C@H](C(=O)c2ccccc2)C(=O)[C@H]1C(=O)c1ccccc1 104366067 LTXGUVKIICCYCN-ZIAGYGMSSA-N 320.300 1.706 10 40 DDCB O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@H]1O 1689530 VSJCDPYIMBSOKN-GJZGRUSLSA-N 304.254 1.186 10 40 DDCB biogenic O=C1NC(=S)NC(=O)C1=Cc1c(Cl)cccc1Cl 63060 WBDHDCLAXVAWFR-UHFFFAOYSA-N 301.154 1.908 10 40 DDCB COc1ccc(N2CCN(C(=O)[C@H](C)n3cccn3)CC2)cc1 44667862 PROSQOILCLNDGG-AWEZNQCLSA-N 314.389 1.802 10 40 DDCB COc1ccc(N2CCN(C(=O)c3cn(C)nc3C)CC2)cc1 11932521 UWSQSSOSXOWBJN-UHFFFAOYSA-N 314.389 1.700 10 40 DDCB CCN1C(=O)/C(=C/c2ccccc2OCC(N)=O)SC1=S 409347534 QEZVTZOZTWBRTJ-XFFZJAGNSA-N 322.411 1.772 10 40 DDCB O=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S 966925 LJHBZLNAIVJDIT-WMZJFQQLSA-N 323.351 1.701 10 40 DDCB O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\NC1CC1 101080528 LNTFJVBTDORDKN-XFFZJAGNSA-N 305.721 1.559 10 40 DDCB O=C1NC(=S)N/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1 4641441 LTMSPBMJBBAVBQ-YRNVUSSQSA-N 314.322 1.990 10 40 DDCB CC(=O)N1CCN(C2=NC(=O)/C(=C\c3cccs3)S2)CC1 4746783 BUVZZPLRTFGLLG-FMIVXFBMSA-N 321.427 1.883 10 40 DDCB C[C@@H]1CN2C[C@H](O)C[C@H]2CN1Cc1ccc(N2CCCC2)cc1 72324816 HBLTWNSXMOGVNU-AYOQOUSVSA-N 315.461 1.926 10 40 DDCB COC(=O)[C@@H]1Oc2cc(C)oc(=O)c2[C@H]1c1ccc(O)c(O)c1 85413638 QGKDNWLKXUGODW-TZMCWYRMSA-N 318.281 1.425 10 40 DDCB CCOc1ccc(N2CC(=O)N3CCCCN3C(=O)C2)cc1 1576617 WMLTZALCDCHHQC-UHFFFAOYSA-N 303.362 1.271 10 40 DDCB COCCNC(=O)[C@H]1CS[C@H](c2ccccc2O)N1C(C)=O 27118113 NZBYRNFSVASBOM-IUODEOHRSA-N 324.402 1.117 10 40 DDCB COC(=O)/C=C1/SC(NC(=O)c2ccccc2F)=NC1=O 13773867 FVKLSTUHDGYXFI-RMKNXTFCSA-N 308.290 1.242 10 40 DDCB O=C1/C(=C/NN2CCCCCC2)C(O)=NC(=S)N1C1CC1 17248321 CQFVYPSBDIGDJE-PKNBQFBNSA-N 308.407 1.497 10 40 DDCB CN(C)CCN/C=C1/C(=O)N=C(S)N(C2CCCCC2)C1=O 103225036 LIOZSJVYYFBZQF-BENRWUELSA-N 324.450 1.009 10 40 DDCB COc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c(O)c1 9310542 KWUDEFYGGUEUGX-NTEUORMPSA-N 310.309 1.862 10 40 DDCB CN1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)SC1=S 409210824 LPAOCZSSBMSJGU-UXBLZVDNSA-N 308.384 1.382 10 40 DDCB CCn1cc(S(=O)(=O)NCc2ccc(N(C)C)c(C)c2)cn1 96436433 HXWVHSBENCQGPU-UHFFFAOYSA-N 322.434 1.756 10 40 DDCB CCNC(=O)NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1 55339821 SSGBANGTRDPUQS-CYBMUJFWSA-N 304.394 1.207 10 40 DDCB CN1N=C(C(=O)NCc2ccc(N(C)C)c(F)c2)CCC1=O 58731487 IYDAEXXVTQTJLQ-UHFFFAOYSA-N 306.341 1.116 10 40 DDCB CN(C)c1ccc(/C=C/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1 408589674 FJNPZIIAESYZTK-HJSZHNSDSA-N 315.329 1.286 10 40 DDCB O=C(O)[C@@H]1CN[C@@H](c2cc(Br)ccc2O)S1 5630854 XCCXTQUCIOYLPS-DTWKUNHWSA-N 304.165 1.943 10 40 DDCB Cc1ccc([N+](=O)[O-])cc1NC=C1C(=O)N(C)C(=O)N(C)C1=O 8507891 CLLKZLMIIIIDIJ-UHFFFAOYSA-N 318.289 1.249 10 40 DDCB COC(=O)CCNC(=O)/C=C/c1ccc2c(c1)CCCN2C 61377114 OOOUYKVCHXAXCX-SOFGYWHQSA-N 302.374 1.762 10 40 DDCB CC(=O)N1CCN(C2=NC(=O)/C(=C\c3ccccc3)S2)CC1 4862975 RESLHGOIJGHNHG-SDNWHVSQSA-N 315.398 1.821 10 40 DDCB CCC(CC)C(=O)NCc1nnnn1-c1ccc(OC)cc1 9570347 VPXDDFVEHMRMHD-UHFFFAOYSA-N 303.366 1.723 10 40 DDCB NC1=Nc2nc3ccccc3n2[C@H](c2cc([N+](=O)[O-])ccc2O)N1 71802155 VCESDDMEEPNCJT-CYBMUJFWSA-N 324.300 1.746 10 40 DDCB O=C1/C(=C/c2ccc[nH]2)SC(=S)N1CCS(=O)(=O)O 19891604 DZWIALGPEQCWGH-VURMDHGXSA-N 318.401 1.104 10 40 DDCB CC(=O)N[C@@H](C(=O)N(C)Cc1ccc(N(C)C)cc1)C(C)C 23744429 GKZIFOICEOHQDO-MRXNPFEDSA-N 305.422 1.872 10 40 DDCB CN1C(=O)/C(=C/c2ccccc2OCC(N)=O)SC1=S 2993941 RPHOWHQWJDKTNZ-POHAHGRESA-N 308.384 1.382 10 40 DDCB CCOC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 14860735 JSEPSLOCPQODTM-LURJTMIESA-N 320.253 1.143 10 40 DDCB biogenic CC(=O)NC1=NC(=O)/C(=C/c2cccc(OCC(=O)O)c2)S1 409080557 FGCZHFIMBVOLLH-WDZFZDKYSA-N 320.326 1.256 10 40 DDCB CCN(Cc1ccc(N(C)C)cc1)S(=O)(=O)c1cnn(C)c1 32913466 IMFGUNOBZXPDSW-UHFFFAOYSA-N 322.434 1.697 10 40 DDCB CS(=O)(=O)Nc1ccc(O)c(C(=O)NC2CCCCC2)c1 55105538 USBYOWBZYFSCBC-UHFFFAOYSA-N 312.391 1.826 10 40 DDCB C[C@H](O)CN1CCC(CNCc2ccc3c(c2)CCO3)CC1 69349802 APUYXTQXXHNPLZ-AWEZNQCLSA-N 304.434 1.804 10 40 DDCB COc1ccc(/C=C2\C(=O)NC(=S)N=C2O)cc1[N+](=O)[O-] 68428 SSFPJUZTVXQACS-UHFFFAOYSA-N 307.287 1.358 10 40 DDCB Cc1cc(O)c(CN2CCC[C@@H](NS(C)(=O)=O)C2)cc1C 54468703 FIMHKSNCKUDQMP-CQSZACIVSA-N 312.435 1.523 10 40 DDCB Cc1cc(C(=O)NC[C@H](O)CO)c(C)n1-c1ccc(F)cc1 84080253 KKNCAOHEDKRBRW-AWEZNQCLSA-N 306.337 1.316 10 40 DDCB O=C1NC(=O)C(=Cc2cc(Cl)cc(Cl)c2O)C(=O)N1 3157519 BIECRONLKCJLTO-UHFFFAOYSA-N 301.085 1.448 10 40 DDCB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1N=[N+]=[N-] 4530745 WCSBCLMCXJSBOJ-LQSBQDLSSA-N 307.306 1.512 10 40 DDCB O=C1N=C(O)/C(=C/NCCCO)C(=O)N1Cc1ccc(F)cc1 103118649 RIPRWYDFKWYERW-WQLSENKSSA-N 321.308 1.100 10 40 DDCB CCOC(=O)N1CCN(Cc2cc([N+](=O)[O-])ccc2O)CC1 69348875 ATJQGOHHMVQKPH-UHFFFAOYSA-N 309.322 1.575 10 40 DDCB CCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Cl 408804694 GQNLCBGOJMLTLX-UHFFFAOYSA-N 308.721 1.878 10 40 DDCB CC(=O)N1CC[C@@]2(C(=O)NCc3ccc(N(C)C)cc3)C[C@@H]2C1 104845478 ORWKXLMLHTVGDU-CRAIPNDOSA-N 315.417 1.627 10 40 DDCB CN1C(=O)C(=Cc2nc3ccccc3[nH]2)C(=O)N(C)C1=S 520690 AUVXORZGSWKPNJ-UHFFFAOYSA-N 300.343 1.162 10 40 DDCB COCC(=O)N1CCN(Cc2c(O)ccc3ccccc23)CC1 54543187 CKVPUGRKIICMNQ-UHFFFAOYSA-N 314.385 1.836 10 40 DDCB O=C(O)[C@@H]1[C@@H](C(=O)NCCc2ccc(O)c(O)c2)[C@H]2C=C[C@H]1C2 104850889 WRAAJUOQWOTLSW-GVARAGBVSA-N 317.341 1.279 10 40 DDCB CCN(CC)c1ccc(CNC(=O)C(=O)NCC(C)C)cc1 408718228 CSEWFTFGEREWDE-UHFFFAOYSA-N 305.422 1.921 10 40 DDCB COc1ccc(-n2nnnc2CNC(=O)NC(C)(C)C)cc1 9571339 ZBKPPWUGPSUGPB-UHFFFAOYSA-N 304.354 1.269 10 40 DDCB CCOc1ccc(NC(=O)C[C@@H]2SC(=S)NC2=O)cc1 34926863 SAXHOFWOGFIKOP-JTQLQIEISA-N 310.400 1.930 10 40 DDCB O=C1c2c(O)cc(O)cc2OC[C@]12Cc1cc3c(cc12)OCO3 14692679 SAXOGBBWXWKZKR-KRWDZBQOSA-N 312.277 1.896 10 40 DDCB biogenic,in-vitro CN1C(=O)/C(=C/c2cccc(C(F)(F)F)c2)C(=O)NC1=S 408915528 XCDLQDFVKGRWOM-RMKNXTFCSA-N 314.288 1.962 10 40 DDCB O=C(NC1(O)C(=O)c2ccccc2C1=O)c1cccc(Cl)c1 226297251 LXTXNLJNSQAPLY-UHFFFAOYSA-N 315.712 1.838 10 40 DDCB CCCCCCN1C(=O)NC(=O)/C(=C/NCCCN(C)C)C1=O 19997659 OUGGLVJAVGVWMO-SEYXRHQNSA-N 324.425 1.070 10 40 DDCB Cc1ccccc1C(=O)NCc1ccc(N2CCNC(=O)C2)cc1 40519952 DFFDKGFUNVYMPX-UHFFFAOYSA-N 323.396 1.861 10 40 DDCB COCCN1C(=O)/C(=C\c2ccc(O)cc2)C(C(=O)OC)=C1C 4169909 JWKGOLLOYNYPLK-UVTDQMKNSA-N 317.341 1.711 10 40 DDCB CN1C(=O)C(=Cc2ccccc2Br)C(=O)N(C)C1=O 3543665 XNALKQDCNIFXCN-UHFFFAOYSA-N 323.146 1.883 10 40 DDCB CN1CCC(CNC(=O)NCc2ccc(N(C)C)cc2)CC1 65591018 MRSGHHHKTJDYOK-UHFFFAOYSA-N 304.438 1.894 10 40 DDCB CC[C@@H](C)N1C(=O)/C(=C/NN2CCCCCC2)C(=O)NC1=S 6554851 CYDOMTUFKOSRSB-KPMWUXBGSA-N 324.450 1.293 10 40 DDCB CN(C)c1ccc(/C=C(/SC2=NC(=O)CCN2)C(=O)O)cc1 2237429 WTPQOUMJHNRDEQ-FMIVXFBMSA-N 319.386 1.787 10 40 DDCB CN(C)c1ccc([N+](=O)[O-])cc1/C=C1/C(=O)NC(=S)N=C1O 17085526 PXFLKTHQDXZUHE-UHFFFAOYSA-N 320.330 1.415 10 40 DDCB O=C(O)[C@@H]1CS[C@@H](c2cc(Br)ccc2O)N1 40042 YWRRCPQGGUVNQC-CBAPKCEASA-N 304.165 1.943 10 40 DDCB O=C1NC(=S)N(C2CC2)C(=O)/C1=C/Nc1ccc(F)cc1 18038182 XSMLFFOEXGUDSZ-YRNVUSSQSA-N 305.334 1.527 10 40 DDCB COc1ccc(N2CCCN(C(=O)[C@H]3COCCO3)CC2)cc1 55878389 NNFSTUDUSBSOKX-MRXNPFEDSA-N 320.389 1.149 10 40 DDCB CCNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O 10435028 UUPNXGUFEOXHEL-UHFFFAOYSA-N 315.350 1.760 10 40 DDCB Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1CC(F)(F)F 3186693 HTCSVTKFWMLJLL-UHFFFAOYSA-N 315.251 1.417 10 40 DDCB CC(=O)Oc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1 96193717 SGRFITLDIAVVRN-UHFFFAOYSA-N 302.286 1.046 10 40 DDCB COc1ccc([N+](=O)[O-])cc1/C=C1/C(=O)NC(=S)N=C1O 206752 JHJWQGKGIFQZKO-UHFFFAOYSA-N 307.287 1.358 10 40 DDCB COc1ccc(N2CCCN(C(=O)N3CCOCC3)CC2)cc1 4935453 SVOBWNQKCRXIIO-UHFFFAOYSA-N 319.405 1.660 10 40 DDCB CC(=O)N[C@H](C(=O)N(C)Cc1ccc(N(C)C)cc1)C(C)C 23744433 GKZIFOICEOHQDO-INIZCTEOSA-N 305.422 1.872 10 40 DDCB CN1CCCc2cc(/C=C/C(=O)NCCCC(N)=O)ccc21 61160066 JAFIBSREYRVGSI-VQHVLOKHSA-N 301.390 1.464 10 40 DDCB CCN1C(=O)/C(=C/c2cc(C)n(CC)c2C)C(=O)NC1=S 409391571 JUYSOVFBNFETDI-XYOKQWHBSA-N 305.403 1.771 10 40 DDCB O=C1/C(=C\N2CCOCC2)SC(=S)N1C[C@H]1CCCO1 13654168 INSVOOJZRACRND-OYVNLZQHSA-N 314.432 1.199 10 40 DDCB O=C(O)CNC1=NC(=O)/C(=C\c2ccc3c(c2)OCO3)S1 2510532 ZWUSTBLSVZUOSP-ONNFQVAWSA-N 306.299 1.060 10 40 DDCB C[C@H](Cc1ccc(O)c(O)c1)NC(=O)/C=C/c1ccnn1C 195567815 MWDJMLDQHPSWRX-DUMNWFOQSA-N 301.346 1.592 10 40 DDCB NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S 12505078 BUBDMZSKWQUTPR-IZZDOVSWSA-N 308.384 1.575 10 40 DDCB O=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCC2 20519577 UNUWHKZZVYFJEQ-UHFFFAOYSA-N 301.342 1.820 10 40 DDCB O=C1NC(=O)c2cc(S(=O)(=O)Nc3ccc(O)cc3)ccc21 226860030 CKAKTAXTOPDXSF-UHFFFAOYSA-N 318.310 1.077 10 40 DDCB O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(O)cc3)cc2o1 2211835 VPFCGCILSJNAOZ-UHFFFAOYSA-N 306.299 1.628 10 40 DDCB O=[N+]([O-])[C@H]1CCCC[C@H]1/[N+]([O-])=[N+](\[O-])[C@H]1CCCC[C@H]1[N+](=O)[O-] 5375991 NSORCKLSDCGQTF-MGPMSFKISA-N 316.314 1.635 10 40 DDCB CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\NC(=N)N[N+](=O)[O-] 5546908 LSEOLARUTYKQNX-GHXNOFRVSA-N 316.321 1.216 10 40 DDCB CN1C(=O)C(=Cc2cnn(Cc3ccccc3)c2)C(=O)N(C)C1=O 14184709 VFCPXAVVRKTOEP-UHFFFAOYSA-N 324.340 1.365 10 40 DDCB O=[N+]([O-])[C@@H]1CCCC[C@@H]1/[N+]([O-])=[N+](\[O-])[C@@H]1CCCC[C@H]1[N+](=O)[O-] 257198461 NSORCKLSDCGQTF-NXSVIKMSSA-N 316.314 1.635 10 40 DDCB CCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OC 136986 OCHLUBFOWPEAQZ-UHFFFAOYSA-N 306.343 1.008 10 40 DDCB COc1ccc(N2CCN(C(=O)c3cnccc3N)CC2)cc1 82320400 IHYPDQRWSXDULC-UHFFFAOYSA-N 312.373 1.635 10 40 DDCB CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N/c1ccc([N+](=O)[O-])cc1 100525377 VXFLTQWWAQTHRZ-MAEIDHKBSA-N 306.307 1.509 10 40 DDCB NC(=O)[C@H]1CCCN(c2ccc(CNc3ncccn3)cc2)C1 48253959 ZCAIBHOXIIYFTM-AWEZNQCLSA-N 311.389 1.790 10 40 DDCB CCCCN1C(=O)N=C(O)/C(=C/NCCCN(CC)CC)C1=O 102508082 UPYMHRXYJABJRM-SEYXRHQNSA-N 324.425 1.911 10 40 DDCB CC[C@@H](C)N1C(=O)/C(=C/NCc2cccnc2)C(=O)NC1=S 5817700 DOANMFWLDTXBBC-QSARLWQPSA-N 318.402 1.097 10 40 DDCB O=C(CN1CCCCC1)NC1=NN(c2ccccc2)C(=O)C1 19797002 QJYCFWIOFFNJEX-UHFFFAOYSA-N 300.362 1.339 10 40 DDCB CCOC(=O)C1=C(C)NC(NN)=N[C@H]1c1ccc(N(C)C)cc1 6870065 CIBSYFJDPCTIKA-AWEZNQCLSA-N 317.393 1.053 10 40 DDCB CCOc1ccc(N2C(=O)NC(=O)C(=S(C)C)C2=O)cc1 13739529 LQZMIYKSNWUIMH-UHFFFAOYSA-N 308.359 1.369 10 40 DDCB Cc1cccc(-n2c3c(n[n+]2[O-])C(=O)c2ccccc2C3=O)c1 36559213 GDXMRRRAYBMLGG-UHFFFAOYSA-N 305.293 1.590 10 40 DDCB NC1=NC(=O)/C(=C\c2ccc(I)o2)S1 5635961 LGMLWRGPXBTJHE-HWKANZROSA-N 320.111 1.813 10 40 DDCB CCN1C(=O)/C(=C\c2nc3ccccc3[nH]2)C(=O)N=C1S 6783654 LRLQKYGCWRKJRS-FPLPWBNLSA-N 300.343 1.621 10 40 DDCB COCc1cc(CN2CCN(C)CC2)c(O)c2ncccc12 19805180 LLLBEKZVWWQWAQ-UHFFFAOYSA-N 301.390 1.834 10 40 DDCB C[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1ccc2c(c1)CCO2 72300562 YHHSZQWYEDQMBB-DOMZBBRYSA-N 324.446 1.381 10 40 DDCB COCCNc1c(-c2ccc(O)c(O)c2)nc2cnccn12 12113854 NNEORIPEJKMTIM-UHFFFAOYSA-N 300.318 1.866 10 40 DDCB Cn1cccc1/C=C1\C(=O)NC(=O)N(c2ccccc2F)C1=O 13765382 UGHWCUBMYPEWNP-PKNBQFBNSA-N 313.288 1.831 10 40 DDCB CS(=O)(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O 66087530 PTEPRASGKTXWHD-UHFFFAOYSA-N 301.323 1.834 10 40 DDCB COCCN1C(=O)/C(=C\c2cccc(O)c2)C(C(=O)OC)=C1C 4702333 YRQMRCAEKPCOHP-UVTDQMKNSA-N 317.341 1.711 10 40 DDCB CCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)N(CC)CC 97163887 SPWWRQVAFNVBHZ-LBPRGKRZSA-N 324.377 1.623 10 40 DDCB CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)C=[N+]=[N-] 306361960 QSUSHJCTLYBLNG-CYBMUJFWSA-N 319.361 1.966 10 40 DDCB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2C(=O)[C@@H]1N=[N+]=[N-] 104222501 IBENCMCAEHXXCP-IKOPJOCTSA-N 305.290 1.720 10 40 DDCB O=C(O)CN1C(=O)/C(=C/c2cccc(C(=O)O)c2)SC1=S 2992822 ZLBQGFMDKAWMFF-UITAMQMPSA-N 323.351 1.671 10 40 DDCB Cc1cc(C)c(NC=C2C(=O)NC(=S)NC2=O)c([N+](=O)[O-])c1 6025171 SJOLJTHONCBJFV-UHFFFAOYSA-N 320.330 1.038 10 40 DDCB O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\Nc1cccnc1 13546880 ASWOJUNAKKBCAG-WQLSENKSSA-N 312.285 1.249 10 40 DDCB CN(C)c1ccc(CNC(=O)CSc2nc(=O)cc[nH]2)cc1 7093540 VKCAVYLUUAATNS-UHFFFAOYSA-N 318.402 1.244 10 40 DDCB CC[C@H](C)Oc1ccccc1C=C1C(=O)NC(=S)NC1=O 408601170 IWOORFWIDNVSQL-VIFPVBQESA-N 304.371 1.778 10 40 DDCB CC(=O)N1CC[C@]2(C(=O)NCc3ccc(N(C)C)cc3)C[C@@H]2C1 96268451 ORWKXLMLHTVGDU-QAPCUYQASA-N 315.417 1.627 10 40 DDCB N=C(N)NC1=NC(=O)/C(=C/c2ccccc2-n2cccn2)S1 13123239 HOEJHPUCBMCGMN-FLIBITNWSA-N 312.358 1.326 10 40 DDCB O=C1N=C(N2CCOCC2)S/C1=C\c1ccc([N+](=O)[O-])cc1 15015244 PATZYQRIEFIBTD-XFXZXTDPSA-N 319.342 1.897 10 40 DDCB CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)o1 4992971 UADXWAWASDHSHD-FMIVXFBMSA-N 317.345 1.750 10 40 DDCB O=C(O)CN1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S 3213167 MNPZQUQRMCXSTL-RUDMXATFSA-N 311.340 1.384 10 40 DDCB O=c1[nH]c(=S)[nH]c2c1CN(c1ccc3c(c1)OCCO3)CC2 96029601 FGZPOVAYEOJAGF-UHFFFAOYSA-N 317.370 1.766 10 40 DDCB [N-]=[N+]=NCCOCCOCCOCCOCC(F)(F)F 1848432491 BHMFBNPYALGJKL-UHFFFAOYSA-N 301.265 1.925 10 40 DDCB COc1ccc(N2C(=O)N=C(O)/C(=C/NC3CC3)C2=O)cc1 102507705 SYHBWNBVUTVBMR-WQLSENKSSA-N 301.302 1.754 10 40 DDCB CN(C)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O 4181446 GFKKAGCMQCPFEW-UHFFFAOYSA-N 315.350 1.712 10 40 DDCB COc1cc(N)c(N2CCN(C)CC2)c(Br)c1 45886084 SKNJILZLLDPJKQ-UHFFFAOYSA-N 300.200 1.792 10 40 DDCB C[C@H](NC(=O)[C@H]1COCCO1)c1ccc(N2CCOCC2)cc1 65561450 LEQQVYZEWTYIQM-XJKSGUPXSA-N 320.389 1.116 10 40 DDCB COC(=O)C[C@@H](c1cc(O)c(O)c(OC)c1)c1c(O)n[nH]c1C 85879738 XZFVWRHHYJIQOL-VIFPVBQESA-N 322.317 1.539 10 40 DDCB biogenic O=C1NCCCc2c1oc1ccc(O)c(CN3CCOCC3)c21 20411164 QAGPHOIMSJLDSO-UHFFFAOYSA-N 316.357 1.647 10 40 DDCB biogenic CCCCN1C(=O)NC(=O)/C(=C/c2ccc(C(=O)O)cc2)C1=O 4822145 MOXUYBCVOSJEJD-XFXZXTDPSA-N 316.313 1.647 10 40 DDCB O=C(NCc1ccc(N2CCOCC2)c(F)c1)[C@@H]1CCCO1 55522530 FHMYNBFFJKSONB-HNNXBMFYSA-N 308.353 1.458 10 40 DDCB CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-] 44966906 SBNRODCPEGSNTL-CABCVRRESA-N 319.361 1.147 10 40 DDCB O=C1N=C(O)/C(=C\c2cc([N+](=O)[O-])cc3c2OCOC3)C(=O)N1 1063727 YQENPBZLZBOKJO-UHFFFAOYSA-N 319.229 1.051 10 40 DDCB CC1=NC(=S)N(N)C(=O)[C@@H]1/N=N\c1ccc([N+](=O)[O-])cc1 100643916 GIXJKFGFPILBKQ-IRUFBXEESA-N 306.307 1.509 10 40 DDCB CCC(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCOCC1 22733470 UJQUUYXUSMSJEG-QGZVFWFLSA-N 317.433 1.578 10 40 DDCB N=C1/C(=C\c2ccc(C(=O)O)cc2)C(=O)N=C2SC=NN12 49985962 ULUINQDRBUYHNS-DKVUJQLHSA-N 300.299 1.634 10 40 DDCB CCN(CC)c1ccc(/C=c2\sc3nnc(C)n3c2=O)cc1 13547549 GSGGWKQLGLSEPQ-UVTDQMKNSA-N 314.414 1.853 10 40 DDCB CC(=O)N[C@H](CS/N=N/c1cccc(C(=O)O)c1)C(=O)O 3764910 XRHKHOFYJWFEFG-KDGRRTAISA-N 311.319 1.706 10 40 DDCB O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc2c(c1)OCO2 5683758 ZAWWTLSEDJEYJA-MDWZMJQESA-N 308.293 1.877 10 40 DDCB CCCOc1cc(OC)ccc1C=C1C(=O)NC(=O)NC1=O 408811781 WICGHAZPUUFOMY-UHFFFAOYSA-N 304.302 1.233 10 40 DDCB CC1=NN(C(N)=S)C(=O)[C@H]1/N=N/c1cccc([N+](=O)[O-])c1 96902026 XEPSQOAITPBERB-IIAYEXGSSA-N 306.307 1.509 10 40 DDCB C[C@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1ccc2c(c1)CCO2 72300563 YHHSZQWYEDQMBB-WFASDCNBSA-N 324.446 1.381 10 40 DDCB O=C1NC(=S)N=C(O)/C1=C\C=C\c1ccccc1[N+](=O)[O-] 484855 UUIOARJXFFJUBP-HWKANZROSA-N 303.299 1.906 10 40 DDCB CCOCCO[C@@H](C)C(=O)NCc1ccc(N(C)C)c(F)c1 58734098 VDBIMQYHGKWLAK-LBPRGKRZSA-N 312.385 1.950 10 40 DDCB O=C1N=C(NCCO)S/C1=C1\C(=O)Nc2ccc(Cl)cc21 256055732 QZILXEBWHOYJNA-KTKRTIGZSA-N 323.761 1.215 10 40 DDCB COCCN/C(C)=C1\C(=O)N(c2ccc(OC)cc2)N=C1C 100422994 IATGYARQFUJRQM-PTNGSMBKSA-N 303.362 1.928 10 40 DDCB COc1ccc(C(=O)NC2(N)C(=O)c3ccccc3C2=O)cc1 226297388 BPBIBRSYCUCGNC-UHFFFAOYSA-N 310.309 1.159 10 40 DDCB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)ccc1O 34681 VKJYVXXXLVODCP-ZDUSSCGKSA-N 306.318 1.592 10 40 DDCB CCOc1cccc([C@@H]2SC[C@H](C(=O)O)N2C(C)=O)c1O 5127442 OFAONAWADMHQOV-MFKMUULPSA-N 311.359 1.838 10 40 DDCB C[C@@H](N/C=C1/C(=O)NC(=S)N(C2CC2)C1=O)c1ccccc1 2393749 YREKWSCGOZYAQQ-PEHNMLCRSA-N 315.398 1.627 10 40 DDCB O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCc1ccccc1 506814 QPRPAWOUEVJTGV-UHFFFAOYSA-N 319.320 1.535 10 40 DDCB O=C1N=C(N2CCOCC2)S/C1=C/c1cccc([N+](=O)[O-])c1 62393 ROPZHSDQJSWEPA-FMIVXFBMSA-N 319.342 1.897 10 40 DDCB O=C1NC(=S)NC(=O)C1=CNc1nc2ccccc2s1 17201239 OPEFGFFJAIWJND-UHFFFAOYSA-N 304.356 1.123 10 40 DDCB CC1=NC(=S)N(N)C(=O)[C@H]1/N=N\c1ccc([N+](=O)[O-])cc1 68602322 GIXJKFGFPILBKQ-FZPGPQOYSA-N 306.307 1.509 10 40 DDCB O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NCCc1ccc(O)c(O)c1 247438715 WRAAJUOQWOTLSW-UOVKNHIHSA-N 317.341 1.279 10 40 DDCB O=C1NC(=O)N(c2ccncc2)C(=O)/C1=C/c1ccc(O)cc1 409392424 MMMYTXXXJVHZPJ-UKTHLTGXSA-N 309.281 1.454 10 40 DDCB CC[C@@H](C)N1C(=O)/C(=C/Nc2ccccc2N)C(=O)NC1=S 18203205 QSWWUPNIJUNXPC-NCXKZPMSSA-N 318.402 1.606 10 40 DDCB COC(=O)CC1=NN(c2ccc(F)cc2)C(=O)/C1=C/N(C)C 100241649 ZPROVEAXVICKGL-FMIVXFBMSA-N 305.309 1.537 10 40 DDCB Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 3426805 MRXWTLVVPGOSNX-UHFFFAOYSA-N 306.343 1.841 10 40 DDCB CC(=O)NN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S 4738273 PPJAGEIQZJRUCI-UXBLZVDNSA-N 323.355 1.847 10 40 DDCB Cc1cc(/C=C2/SC(=N)NC2=O)ccc1N1CCOCC1 4749730 IRLJZKQAJXYSFS-UKTHLTGXSA-N 303.387 1.970 10 40 DDCB O=C(C[C@@H]1SC(=S)NC1=O)Nc1ccc(F)c(F)c1 34926913 NZPNKTAHBAUMCZ-QMMMGPOBSA-N 302.327 1.810 10 40 DDCB Cc1ccc(NC(=O)C(=O)[C@@H]2SC(=S)NC2=O)cc1C 104973549 IJMPWPIXUPYDSA-JTQLQIEISA-N 308.384 1.328 10 40 DDCB CCCN(Cc1ccccc1O)C(=O)C1=NN(C)C(=O)CC1 60349168 QGNBAUVKBRYBAF-UHFFFAOYSA-N 303.362 1.739 10 40 DDCB CCOc1ccc(/C=C2\C(=O)NC(=O)N(C)C2=O)c(OCC)c1 14011170 AJEKEBXVKHWYPN-XYOKQWHBSA-N 318.329 1.576 10 40 DDCB COc1ccc(N(CCC(N)=O)CC(=O)N2CCCCC2)cc1 8726841 GFBWYILSLIEBBK-UHFFFAOYSA-N 319.405 1.390 10 40 DDCB CCC12CN3CC(C)(CN(C1)C3c1ccc(O)c(O)c1)C2=O 19323655 GYRBKERJGZBEFB-UHFFFAOYSA-N 302.374 1.713 10 40 DDCB biogenic CN1C(=O)C(=Cc2ccccc2OC(F)F)C(=O)N(C)C1=O 3321347 LHLMGGXFHYIVEO-UHFFFAOYSA-N 310.256 1.722 10 40 DDCB CCN(/C=C1/C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O)CC 408536930 YHVNAZJFFAEJDL-RAXLEYEMSA-N 317.345 1.504 10 40 DDCB Cc1ccc(/C=C2/SC(=S)N([C@@H](CO)C(=O)O)C2=O)o1 5373841 NBCCXIJGLPWTRH-DHFUWRPHSA-N 313.356 1.235 10 40 DDCB CN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2Cl)C(=O)N(C)C1=O 5175589 KJTIXMGARXVJBL-UHFFFAOYSA-N 323.692 1.682 10 40 DDCB CCC(=O)N[C@H]1CCCN(Cc2cc([N+](=O)[O-])ccc2O)C1 69559379 PTCCLBVLUJJVCE-LBPRGKRZSA-N 307.350 1.791 10 40 DDCB COc1cc(N2CCCC2)ccc1/C=C1/NC(=O)N(C)C1=O 409196323 YYCZXAYJSKLEQO-UKTHLTGXSA-N 301.346 1.818 10 40 DDCB COc1ccc(N2CCN(C(=O)c3nnsc3C)CC2)cc1 72239932 NKTXQWXUUPFQKL-UHFFFAOYSA-N 318.402 1.818 10 40 DDCB CC(=O)NCCNCc1ccc(N2CCCCC2)c([N+](=O)[O-])c1 6905353 LGYDPNYJFSADPW-UHFFFAOYSA-N 320.393 1.811 10 40 DDCB CN1C(=O)NC(=O)/C(=C/N[C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C1=O 20478275 GJEOSPDOTNOWGL-VCHLAXGISA-N 305.378 1.383 10 40 DDCB CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N/c1cccc([N+](=O)[O-])c1 96902024 XEPSQOAITPBERB-MAEIDHKBSA-N 306.307 1.509 10 40 DDCB CCOC(=O)c1sc2[nH]c(=O)c(C(=O)OCC)cc2c1N 6187243 JNEMHSJTCOXSGA-UHFFFAOYSA-N 310.331 1.525 10 40 DDCB Cc1nc2scc(C)n2c1C=C1C(=O)N(C)C(=O)N(C)C1=O 7503165 OFGGQONFBZXABV-UHFFFAOYSA-N 318.358 1.446 10 40 DDCB COC(=O)C[C@H](c1ccc(O)c(O)c1)c1c(O)cc(C)[nH]c1=O 72405437 BQFCVBWUMDXOSI-SNVBAGLBSA-N 319.313 1.495 10 40 DDCB COc1cc(/C=C2\C(=O)NC(=O)N(C(C)(C)C)C2=O)ccc1O 8995706 KWVAQJUXHAILPT-JXMROGBWSA-N 318.329 1.661 10 40 DDCB O=[N+]([O-])[C@H]1CCCC[C@@H]1/[N+]([O-])=[N+](\[O-])[C@H]1CCCC[C@H]1[N+](=O)[O-] 257198459 NSORCKLSDCGQTF-ADKPGIJLSA-N 316.314 1.635 10 40 DDCB O=C1c2ccccc2C(=O)c2c1cccc2N1C(=O)C=CC1=O 5031176 DEJHRLXIUKJZQA-UHFFFAOYSA-N 303.273 1.891 10 40 DDCB O=C(O)[C@H](CO)N1C(=O)/C(=C\c2cccs2)SC1=S 5374053 LQQFVIWZXPUQQQ-PUSOHNNWSA-N 315.397 1.395 10 40 DDCB COc1cccc2cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)oc12 40460041 XXPKEJFHJSNYHY-UHFFFAOYSA-N 314.297 1.875 10 40 DDCB COc1cc(N2CCCC2)c(OC)cc1/C=C1\NC(=O)NC1=O 13546343 KXAGAFWODPZSHZ-XFFZJAGNSA-N 317.345 1.484 10 40 DDCB COC(=O)CC1=NN(c2ccc(F)cc2)C(=O)/C1=C\N(C)C 30822973 ZPROVEAXVICKGL-XFXZXTDPSA-N 305.309 1.537 10 40 DDCB CN(C)c1ccc(/C=C2\SC(NCCCO)=NC2=O)cc1 256055501 JCVYCFRYHWKQMY-RAXLEYEMSA-N 305.403 1.695 10 40 DDCB C[C@H]1CN(Cc2cc(=O)oc3c(O)c(O)ccc23)C[C@H](C)O1 20358189 IRZYHJQJHXQGIL-UWVGGRQHSA-N 305.330 1.813 10 40 DDCB biogenic CC1CCN(c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)CC1 409269410 IXVUVIKEBKSFSV-UHFFFAOYSA-N 303.318 1.265 10 40 DDCB O=C(O)COc1ccccc1[C@H]1NCCc2cc(O)c(O)cc21 12249743 XONOITAKJUZKAD-QGZVFWFLSA-N 315.325 1.796 10 40 DDCB CNC(=O)NC(=O)CSc1ncc(-c2ccccc2)n1C 8135746 HWASGFZDYRHVJF-UHFFFAOYSA-N 304.375 1.635 10 40 DDCB O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O 3977762 ZJXVNNSMRGTDBI-UHFFFAOYSA-N 300.222 1.277 10 40 DDCB biogenic,in-vitro COc1ccc(N2CCN(C(=O)c3cnn(C)c3)CC2)cc1 8138999 MDKYWPSSNBGOJM-UHFFFAOYSA-N 300.362 1.391 10 40 DDCB CN(C)CCN/C=C1\C(=O)N(C2CCCCC2)C(=O)N=C1O 102695303 WVOYDMZNAFIYEY-BENRWUELSA-N 308.382 1.273 10 40 DDCB Nc1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1 41547668 SSHQDECTCDIXJX-UHFFFAOYSA-N 311.385 1.996 10 40 DDCB CN(C)c1ccc(-n2cccc2C=C2C(=O)NC(=O)NC2=O)cc1 4676843 LWYDNZHTUHXQBI-UHFFFAOYSA-N 324.340 1.293 10 40 DDCB O=[N+]([O-])[C@H]1CCCC[C@H]1/[N+]([O-])=[N+](\[O-])[C@@H]1CCCC[C@@H]1[N+](=O)[O-] 5375859 NSORCKLSDCGQTF-VPXYTZIXSA-N 316.314 1.635 10 40 DDCB CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cc(OC)ccc1O 506404 YFANCJRPLJMUSZ-CQSZACIVSA-N 320.345 1.934 10 40 DDCB CC1CCN(CC(=O)NC2=NN(c3ccccc3)C(=O)C2)CC1 19797004 SCTLPXFHBQMZRE-UHFFFAOYSA-N 314.389 1.585 10 40 DDCB CN1C(=O)/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)SC1=S 409327957 OEIAVWXUTBTXQX-XFFZJAGNSA-N 319.411 1.708 10 40 DDCB CN(C)CCNC(=O)C1CCN(Cc2ccccc2O)CC1 180005540 DEELLYCSTHCSEK-UHFFFAOYSA-N 305.422 1.282 10 40 DDCB CC(/C=C1\SC(=S)NC1=O)=C1/SC(=S)NC1=O 11690631 HEPBZCBUVKBSJE-JVLMNHKTSA-N 302.427 1.440 10 40 DDCB COC(=O)/C=C1/C=C2c3cc(OC)c(OC)cc3CCN2C1=O 4085517 ZHFNNIJERXDCPO-FLIBITNWSA-N 315.325 1.542 10 40 DDCB biogenic C[C@H](NC(=O)[C@@H]1COCCO1)c1ccc(N2CCOCC2)cc1 68513297 LEQQVYZEWTYIQM-BBRMVZONSA-N 320.389 1.116 10 40 DDCB Cc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1[N+](=O)[O-] 32751819 DUCIMBDWNOUQGK-UHFFFAOYSA-N 303.274 1.337 10 40 DDCB CC(C)O[C@]1(O)C(=O)c2ccccc2C(=O)[C@]1(O)OC(C)C 12401624 PIDJQGPHODKOHJ-IYBDPMFKSA-N 308.330 1.293 10 40 DDCB CN1CCN(c2ccc(CNC(=O)c3ccncc3)cc2)CC1 49740657 QIHJVFDUMINOPU-UHFFFAOYSA-N 310.401 1.763 10 40 DDCB COCC(=O)NCc1ccc(N2C[C@H](C)O[C@H](C)C2)c(F)c1 55530384 DZTMXAGEYKCCFK-TXEJJXNPSA-N 310.369 1.702 10 40 DDCB CC1(C)[C@@]2(C(=O)NCc3cccnc3)CC[C@@]1(C)C(=O)C2=O 100260057 OHHHPAAKKORGPE-IRXDYDNUSA-N 300.358 1.662 10 40 DDCB COc1cc(C)c(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OC 408549588 VHWQRAVWDKHAPM-UXBLZVDNSA-N 320.370 1.269 10 40 DDCB Cc1cc(CNC(=O)[C@@H]2CC(=O)N(C3CC3)C2)ccc1N(C)C 71896283 RFNPFANGCBQGND-CQSZACIVSA-N 315.417 1.688 10 40 DDCB CCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(O)c(O)c1 16740739 HJYPMCVSOIWMMU-CYBMUJFWSA-N 316.317 1.541 10 40 DDCB CC(C)([N+](=O)[O-])/[N+]([O-])=N/c1nonc1/N=N\c1nonc1N 44932690 OBSCTOREILVFPK-YIEJYADJSA-N 312.206 1.057 10 40 DDCB Cc1ccc(N2C(=O)/C(=C/NC3CC3)C(=O)NC2=S)cc1 5818350 HVKIQPMUHKJWFJ-XYOKQWHBSA-N 301.371 1.379 10 40 DDCB CCOc1cn(-c2ccc(N)cc2)nc1C(=O)N1CCOCC1 97673635 ZWCGAURWIZNWBY-UHFFFAOYSA-N 316.361 1.326 10 40 DDCB COc1cccc(C2N3CC4(C)CN2CC(C)(C3)C4O)c1O 19320140 QTOJAHGTXQVLMB-UHFFFAOYSA-N 304.390 1.418 10 40 DDCB biogenic C[C@@H](NC(=O)c1cc(O)cs1)c1nnnn1-c1ccccc1 101161675 ZPRFDARWDGUTQU-SECBINFHSA-N 315.358 1.920 10 40 DDCB CC(C)C12CN3CC(C)(CN(C1)C3c1ccc(O)cc1O)C2=O 32124106 RSJGFCQRSTVZCF-UHFFFAOYSA-N 316.401 1.959 10 40 DDCB biogenic O=C1NC(=O)C(=CNc2nc3c(F)cc(F)cc3s2)C(=O)N1 13999608 BZCYBQCBZVAZHN-UHFFFAOYSA-N 324.268 1.236 10 40 DDCB NC(=O)N[C@H](c1ccc(O)cc1)c1cc2c(cc1O)OCO2 1587170 YMLDXKJGTOSLII-CQSZACIVSA-N 302.286 1.584 10 40 DDCB Cn1c(-c2ccc(O)c(O)c2O)cs/c1=N\c1ccn[nH]1 101721727 LFCMTERWWCYENV-SQFISAMPSA-N 304.331 1.826 10 40 DDCB Cc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1[N+](=O)[O-] 59139322 QHXSKKAVLPPIGO-UHFFFAOYSA-N 319.342 1.502 10 40 DDCB CCN1C(=O)C(=CNc2cc(C)[nH]n2)C(=O)N(CC)C1=S 28966372 DVWOQPOSPKCPSR-UHFFFAOYSA-N 307.379 1.009 10 40 DDCB CN(C)c1ccc(CN(CC2CC2)C(=O)c2n[nH]c(O)n2)cc1 77013393 KXBCOWWKLBHAAL-UHFFFAOYSA-N 315.377 1.629 10 40 DDCB CC(C)CN/C=C1\C(=O)NC(=S)N(C2CCCCC2)C1=O 5856936 JZCLMPFXNMRBKA-FMIVXFBMSA-N 309.435 1.692 10 40 DDCB CC(=O)N1CCN(c2ccc(OC[C@H]3CCCNC3)cc2)CC1 14631363 BHWOTWUNJJOCQQ-INIZCTEOSA-N 317.433 1.734 10 40 DDCB COc1cc(/C=C2\SC(NCCCO)=NC2=O)ccc1O 256055616 NJMUFXVSKNNVFM-WQLSENKSSA-N 308.359 1.343 10 40 DDCB Nc1ccc(OC(=O)COCC(=O)Oc2ccc(N)cc2)cc1 59185028 IJJBKVSHOIERKQ-UHFFFAOYSA-N 316.313 1.379 10 40 DDCB Cc1[nH]nc(-c2cccnc2)c1/N=N/N1CCC(C(N)=O)CC1 1717996 XNOAZBDKNVKBQJ-QZQOTICOSA-N 313.365 1.976 10 40 DDCB COc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1 974969 IFEXFWPCHBOSRU-UXBLZVDNSA-N 309.368 1.981 10 40 DDCB COc1cccc(CCc2cc(O)n3ncc(C(N)=O)c3n2)c1 100776263 WCJITUGFBHTVIB-UHFFFAOYSA-N 312.329 1.328 10 40 DDCB CN1C(=O)C(=C/C=C/Nc2ccccc2)C(=O)N(C)C1=S 6320532 KAGXTMXUYJWFPB-UXBLZVDNSA-N 301.371 1.754 10 40 DDCB COC(=O)c1ccc(N/C=C2/C(=O)NN=C2C(F)(F)F)cc1 100281603 AUHGGGXNTZLCMH-RMKNXTFCSA-N 313.235 1.817 10 40 DDCB COC(=O)c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1 59139221 HLRWIJQHLNMSRB-UHFFFAOYSA-N 318.354 1.072 10 40 DDCB CC(C)(C)N1C(=O)NC(=O)/C(=C\NCCc2ccccc2)C1=O 5856699 UDXMUTPAAAVOOY-ACCUITESSA-N 315.373 1.580 10 40 DDCB O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\NN1CCCCC1 20024956 DATGCDHAEADECN-QBFSEMIESA-N 320.393 1.272 10 40 DDCB O=C1NC(=S)N(CCC2=CCCCC2)C(=O)/C1=C/NC1CC1 5816911 DSMCYKKUEROSMZ-JLHYYAGUSA-N 319.430 1.756 10 40 DDCB CC[C@@H](NC[C@H]1CCN(S(C)(=O)=O)C1)c1ccccc1O 156891119 ULTOGEVDNFWWNX-TZMCWYRMSA-N 312.435 1.714 10 40 DDCB O=C1NC(=S)NC(=O)C1=CNc1ccccc1C(F)(F)F 17177653 JIMCUSNKGVVRQI-UHFFFAOYSA-N 315.276 1.532 10 40 DDCB O=C(NN1C(=O)CSC1=S)c1ccc(OC(F)F)cc1 1465954 ZSJQDWCNTNWWEZ-UHFFFAOYSA-N 318.326 1.793 10 40 DDCB COC(=O)[C@@H](C)N1C(=O)/C(=C/c2ccccn2)SC1=S 1277027 LSMREKBZHKXJPJ-FBHKUJJOSA-N 308.384 1.844 10 40 DDCB CN1C(=O)C(=Cc2ccc(N(C)C)cc2)C(=O)N(C)C1=S 555225 NDQKLBDFHQJFRK-UHFFFAOYSA-N 303.387 1.351 10 40 DDCB O=C(C[C@@H]1SC(=S)NC1=O)Nc1cccc(C(=O)O)c1 34926875 YKEADSALOCFDCF-QMMMGPOBSA-N 310.356 1.230 10 40 DDCB CCCCc1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1 40476886 ADXPOXKLUBOPNF-UHFFFAOYSA-N 303.387 1.856 10 40 DDCB O=C(C[C@H]1CCCO1)NCc1ccc(N2CCOCC2)cc1 54284082 AOVLEMZWMYZFHG-MRXNPFEDSA-N 304.390 1.709 10 40 DDCB O=C(O)CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S 1870905 WMQLRTQCDXAEPQ-UITAMQMPSA-N 324.339 1.881 10 40 DDCB O=C1CN(c2ccc(CNC(=O)c3ccc[nH]3)cc2F)CCN1 95396546 FWZOPIDQVZXCIG-UHFFFAOYSA-N 316.336 1.020 10 40 DDCB CC[C@H](C)N1C(=O)/C(=C\NC[C@H]2CCCO2)C(=O)N=C1S 254882919 CHLNUKPEYHOJNV-FVMLCQCVSA-N 311.407 1.092 10 40 DDCB CCc1cc(CN2CCO[C@@H](C(N)=O)C2)c(O)c(C(C)(C)C)c1 50926989 MALGUEVXENBIDK-OAHLLOKOSA-N 320.433 1.938 10 40 DDCB COC(=O)/C=C1\SC(Nc2cc(OC)ccc2OC)=NC1=O 508138 KCIOHTNHNAYFEA-XFFZJAGNSA-N 322.342 1.802 10 40 DDCB NC1=N[C@@H](c2ccccc2O)n2c(nc(=O)c3ccccc32)N1 22239106 GVQTWRDFWZQHJP-CYBMUJFWSA-N 307.313 1.389 10 40 DDCB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2C(=O)[C@@H]1N=[N+]=[N-] 104222497 IBENCMCAEHXXCP-ZMQVJYHMSA-N 305.290 1.720 10 40 DDCB CC(=O)NC1(N2CCC(C)CC2)C(=O)c2ccccc2C1=O 226297617 YEMIHSYAOZITRI-UHFFFAOYSA-N 300.358 1.630 10 40 DDCB O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O 105086 CXQWRCVTCMQVQX-HUUCEWRRSA-N 304.254 1.186 10 40 DDCB biogenic,investigational COc1c(Cl)cc(Cl)cc1C=C1C(=O)NC(=O)NC1=O 3129707 VHXDBRVOEVVNDJ-UHFFFAOYSA-N 315.112 1.751 10 40 DDCB O=C1/C(=C\c2ccccn2)SC(=S)N1N1CCOCC1 13005341 JFTKTTVJOOPWDO-PKNBQFBNSA-N 307.400 1.530 10 40 DDCB CC(=O)N(C(C)=O)S(=O)(=O)c1ccc(/N=N/N(C)C)cc1 53387 VMNURUGGGGJYOC-BUHFOSPRSA-N 312.351 1.331 10 40 DDCB Cc1cccc(N2C(=O)/C(=C/NC3CC3)C(=O)NC2=S)c1 5818524 DXQRQNMLBHXKDR-XYOKQWHBSA-N 301.371 1.379 10 40 DDCB O=C1NC(=S)NC(=O)C1=Cc1ccc2c3c(cccc13)C(=O)N2 3135454 VYNFICVQCXAYLK-UHFFFAOYSA-N 323.333 1.320 10 40 DDCB COc1ccc(N2C(=O)/C(=C\NC3CC3)C(=O)N=C2S)cc1 102516521 TXDQBYIKJRMOFA-WQLSENKSSA-N 317.370 1.490 10 40 DDCB CC(=O)N1CCC(Oc2ccc(N3CCNCC3)cc2)CC1 72343400 GVGDUUXWZZPYSD-UHFFFAOYSA-N 303.406 1.486 10 40 DDCB CC(C)CCN1C(=O)/C(=C\N2CCN(C)CC2)SC1=S 20650879 DPEXLQHGJSTBKV-ZRDIBKRKSA-N 313.492 1.982 10 40 DDCB CCOc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OC 408911707 CKJQSVHXGQOAIE-JXMROGBWSA-N 320.370 1.350 10 40 DDCB COC(=O)c1ccc(/C=C2/SC(NC(C)=O)=NC2=O)cc1 33319747 WEAVXDSBLQNCDH-YRNVUSSQSA-N 304.327 1.580 10 40 DDCB CCc1nc2n(n1)[C@@H](c1ccc(N(C)C)cc1)C=C(C(=O)O)N2 102334163 CEHMSZGOMANJHD-CYBMUJFWSA-N 313.361 1.890 10 40 DDCB CSc1nc2n(n1)[C@@H](c1ccc(O)c(O)c1)C=C(C(=O)O)N2 102334268 BCSQABKLQIMUPI-MRVPVSSYSA-N 320.330 1.395 10 40 DDCB Nc1c(C(=O)O)cc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O 33839050 SSLUBNFUCQBYTP-UHFFFAOYSA-N 312.237 1.651 10 40 DDCB Cc1ccccc1/C=C1\SC(=S)N([C@@H](CO)C(=O)O)C1=O 5373425 HPJIJIKPALKGFO-OYUORYAFSA-N 323.395 1.642 10 40 DDCB O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(C(=O)O)cc1 4691155 PMZCHQSTGZZCIP-GXDHUFHOSA-N 308.293 1.846 10 40 DDCB CSc1nc2n(n1)[C@@H](c1ccccc1O)C=C(C(=O)O)N2 102334252 MDKGWODZQOTFAX-SECBINFHSA-N 304.331 1.689 10 40 DDCB COC(CN/C(C)=C1\C(=O)N(c2ccccc2)N=C1C)OC 103916046 ZWLMRGALZYTHBO-PTNGSMBKSA-N 303.362 1.892 10 40 DDCB CCCS(=O)(=O)Nc1ccc(NS(=O)(=O)CCC)cc1 111936335 GOJPKSMVMYSBIM-UHFFFAOYSA-N 320.436 1.990 10 40 DDCB CCC1=C(C(=O)OC)[C@@H](c2ccc(O)c(O)c2)n2ncnc2N1 16740790 FHMRGQYNKBXYIG-CYBMUJFWSA-N 316.317 1.541 10 40 DDCB C[C@H](O)Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O 14819808 LCYTUQNPPBLNJZ-ZETCQYMHSA-N 314.293 1.502 10 40 DDCB biogenic,in-vitro COc1ccc2ncccc2c1C=C1C(=O)NC(=S)NC1=O 272547 GRDIUDJEQBUMNV-UHFFFAOYSA-N 313.338 1.158 10 40 DDCB COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(OC)cc1OC 112455 HJSVRSJPOSDYBT-GHXNOFRVSA-N 303.314 1.664 10 40 DDCB CCN(CC)c1ccc(CNC(=O)C(=O)N2CCCC2)cc1 283301672 UBLUXBOLGDPIOY-UHFFFAOYSA-N 303.406 1.771 10 40 DDCB CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)C1 16682586 ZVDLUIDTEUKIJF-UHFFFAOYSA-N 322.233 1.159 10 40 DDCB O=C1NC(=S)N(C2CC2)C(=O)/C1=C\NCCC1=CCCCC1 2589432 KQOOQWRYXBKFNI-RAXLEYEMSA-N 319.430 1.756 10 40 DDCB CC(C)C12CN3CC(C)(CN(C1)C3c1ccc(O)c(O)c1)C2=O 32124382 CCKXHLKWXWSHMZ-UHFFFAOYSA-N 316.401 1.959 10 40 DDCB biogenic CCOCCCNC(=O)N1CCN(c2ccc(OC)cc2)CC1 13610565 ANRQRPJMZHMNQM-UHFFFAOYSA-N 321.421 1.953 10 40 DDCB COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OC 4093954 RBZYNWAQOOCVMH-UHFFFAOYSA-N 310.693 1.107 10 40 DDCB [N-]=[N+]=NCCOCCOCCOCC(=O)Nc1ccc(O)cc1 1775937503 UIVPCIQDQHNCCO-UHFFFAOYSA-N 324.337 1.691 10 40 DDCB COc1cccc(/C=C2\C(=O)NC(=O)N(C(C)(C)C)C2=O)c1O 16993844 AUYDPZPICWBWGP-CSKARUKUSA-N 318.329 1.661 10 40 DDCB CC[C@@H](C)NC(=O)Cc1c(C)c2ccc(O)c(O)c2oc1=O 4089860 SREQUNGXTHAYKI-MRVPVSSYSA-N 305.330 1.970 10 40 DDCB biogenic CC(C)NC(=S)N1CCN(c2ccc3c(c2)OCO3)CC1 408553067 WQXJATRGHJMXSH-UHFFFAOYSA-N 307.419 1.820 10 40 DDCB COc1ccc(CN2CCc3c(O)nc(C)nc3C2)c(O)c1 19576609 DNOCRZMMMNFLMV-UHFFFAOYSA-N 301.346 1.763 10 40 DDCB O=C1c2ccc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@@H]1O 100058917 VSJCDPYIMBSOKN-HUUCEWRRSA-N 304.254 1.186 10 40 DDCB biogenic Cc1nn(CCO)c(C)c1N=[N+]([O-])c1c(C)nn(CCO)c1C 104154549 PJVSLEAQHXBIJR-UHFFFAOYSA-N 322.369 1.224 10 40 DDCB O=C1NC(=S)N(C2CCCCC2)C(=O)/C1=C/NC1CCCC1 5562119 VRGATYVFXYYHST-JLHYYAGUSA-N 321.446 1.979 10 40 DDCB Cc1c(/N=N/N2CCN(C)CC2)c(=O)n(-c2ccccc2)n1C 4480422 LTRXBXWZDZJGQK-ISLYRVAYSA-N 314.393 1.731 10 40 DDCB Cc1noc(CNC(=O)NCc2ccc3c(c2)CCCN3C)n1 66191604 GGYYYDGDCLWSJF-UHFFFAOYSA-N 315.377 1.760 10 40 DDCB COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)cc1 409392973 OMHXGUQCMCQBMA-GXDHUFHOSA-N 323.308 1.757 10 40 DDCB Cc1cc(N(C)C)ccc1CNC(=O)CCCNC(=O)C1CC1 96406456 PEMZMUSZVYJDOM-UHFFFAOYSA-N 317.433 1.984 10 40 DDCB CC(C)O[C@@]1(O)C(=O)c2ccccc2C(=O)[C@]1(O)OC(C)C 36943 PIDJQGPHODKOHJ-HOTGVXAUSA-N 308.330 1.293 10 40 DDCB O=C1NC(=S)S/C1=C\c1coc2ccc(O)cc2c1=O 13655857 SKUUZXLNRWOOEK-KMKOMSMNSA-N 305.336 1.987 10 40 DDCB COC(=O)c1ccccc1N/C=C1\SC(NC(C)=O)=NC1=O 618255047 OAIXMVXVTAZYIB-XFFZJAGNSA-N 319.342 1.492 10 40 DDCB O=C1NC(=O)C(=Cc2ccc(-c3ccc(F)cc3)o2)C(=O)N1 3169772 ZQKWDOYTFIBSHF-UHFFFAOYSA-N 300.245 1.835 10 40 DDCB C[C@@H](Cn1ccnc1)NC(=O)NCc1ccc(N(C)C)c(F)c1 58482937 WGFGNRFJADMCTN-LBPRGKRZSA-N 319.384 1.976 10 40 DDCB COc1ccc(C2=NN(CCO)C(=O)/C2=C\c2ccc[nH]2)cc1 18194738 AVFZTVQYCFHJRI-PTNGSMBKSA-N 311.341 1.646 10 40 DDCB COc1cc([C@H]2Oc3cc(O)ccc3C(=O)C2=O)ccc1O 604220397 VMCLHFBSEQCBRH-MRXNPFEDSA-N 300.266 1.992 10 40 DDCB in-vitro CC[C@@H](C)N1C(=O)/C(=C\NCc2ccco2)C(=O)NC1=S 101089142 PJISXNONRCJRPB-LZUGORFDSA-N 307.375 1.295 10 40 DDCB COC(=O)/C=C/C(=O)N1CCN(c2ccc(OC)cc2)CC1 386805 VKDHYAHLBZVBFB-BQYQJAHWSA-N 304.346 1.073 10 40 DDCB CC(=O)Nc1ccc(/N=N/[C@@H]2C(=O)N(C(N)=S)N=C2C)cc1 13543940 KGSPSFYUKAEUTM-JCNXWTJJSA-N 318.362 1.559 10 40 DDCB O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C/NC1CC1 5768454 LSFALJCYFCSOTO-VQHVLOKHSA-N 305.721 1.559 10 40 DDCB COC(=O)c1ccccc1NC(=O)C[C@@H]1SC(=S)NC1=O 34926855 XMMRCOQIJSIOGL-VIFPVBQESA-N 324.383 1.318 10 40 DDCB CC[C@H](NC[C@H]1CCN(S(C)(=O)=O)C1)c1ccccc1O 156890986 ULTOGEVDNFWWNX-OCCSQVGLSA-N 312.435 1.714 10 40 DDCB CCc1nc2n(n1)[C@@H](c1cccc(OC)c1O)C=C(C(=O)O)N2 102334194 KDXVLYGANCHUHJ-SNVBAGLBSA-N 316.317 1.538 10 40 DDCB O=C(c1nc[nH]c1/N=N/c1ccc(O)cc1O)N1CCOCC1 6694515 DYQMUKBOLOMSNO-ISLYRVAYSA-N 317.305 1.709 10 40 DDCB CN1C(=O)C(=CN[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)C(=O)N(C)C1=O 35851472 LSUJECYWAUCMSF-HSOHIQCKSA-N 319.405 1.725 10 40 DDCB COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(N(C)C)cc1 194752 CDJCZFUEUPOHTA-CYBMUJFWSA-N 305.403 1.718 10 40 DDCB COc1ccc(CNC[C@@H]2CCCO2)cc1CN1CCOCC1 13736038 IHMBPUQTSMTIKZ-KRWDZBQOSA-N 320.433 1.796 10 40 DDCB C/C=C/C=C1/SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O 5621331 JGXRZZUKKLHUFO-HEIPNOODSA-N 303.430 1.494 10 40 DDCB CN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)SC1=S 2119627 WXBPULXVOAKYSU-POHAHGRESA-N 309.368 1.981 10 40 DDCB Cc1c(/N=N/N2CCOCC2)c(=O)n(-c2ccccc2)n1C 4843950 DBGXBPFXAYGGNE-WUKNDPDISA-N 301.350 1.815 10 40 DDCB O=C(NN1C(=O)CSC1=S)c1cc(=O)[nH]c2ccccc12 5729163 RRHLDCUOMPPGQV-UHFFFAOYSA-N 319.367 1.033 10 40 DDCB O=c1cc(-c2ccc(O)c(O)c2O)oc2cc(O)cc(O)c12 14644152 MIRFNZKXFFLSRY-UHFFFAOYSA-N 302.238 1.988 10 40 DDCB biogenic,in-vitro CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/NC(=N)N[N+](=O)[O-] 101141171 LSEOLARUTYKQNX-KPKJPENVSA-N 316.321 1.216 10 40 DDCB O=C1c2ccc(O)c(O)c2C(=O)c2cccc(S(=O)(=O)O)c21 34204810 ZJURSVKCUMCGMF-UHFFFAOYSA-N 320.278 1.120 10 40 DDCB CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)SC1=S 5900642 CAWASAZFRDHWCX-YRNVUSSQSA-N 322.411 1.772 10 40 DDCB N=C1/C(=C/c2ccco2)C(=O)N=C2SC(N3CCCC3)=NN12 41084906 WPXJRCWWHBLETK-AALLTECHSA-N 315.358 1.952 10 40 DDCB CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OC(C)C 6487491 UAVMJWSOIKTWPW-UHFFFAOYSA-N 318.329 1.622 10 40 DDCB CC(=O)[C@@]1(/N=N\c2ccc(S(=O)(=O)O)cc2)CCOC1=O 104123342 QYPZTMVCPYPLJE-JOLOJFPGSA-N 312.303 1.292 10 40 DDCB COCCNC(=O)NCc1ccc(N2CCSCC2)cc1 42842860 BGIKXQLKYAIXAL-UHFFFAOYSA-N 309.435 1.685 10 40 DDCB Oc1cc2c(cc1CN1CCN(c3ccccn3)CC1)OCO2 23995861 AMCPHIFVMNIMPC-UHFFFAOYSA-N 313.357 1.838 10 40 DDCB CN1CCN(C2=NC(=O)/C(=C\c3ccc(O)cc3)S2)CC1 27155118 RZVBXLQUOGVUQO-JLHYYAGUSA-N 303.387 1.610 10 40 DDCB O=C(O)CC[C@H](CN1C(=O)CSC1=S)C(F)(F)F 6855071 DYRJZUKSNZXUNP-RXMQYKEDSA-N 301.311 1.890 10 40 DDCB CCN(CC)c1ccc(C=C2C(=O)NC(=O)NC2=O)c(C)c1 4748967 LISMAFPORWRSQZ-UHFFFAOYSA-N 301.346 1.591 10 40 DDCB Nc1ccc(CC(=O)N[C@@H](C(=O)O)[C@H](O)c2ccccc2)cc1 518462 XPSLRJWOKDUUKO-HZPDHXFCSA-N 314.341 1.114 10 40 DDCB biogenic Nc1nc(N)c(/N=N\c2ccccc2S(=O)(=O)O)c(O)n1 17426680 XWJYBILNVJIMPH-NXVVXOECSA-N 310.295 1.009 10 40 DDCB COCCn1c(C)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1C 21269949 OOCYBWWNTSVMAT-UHFFFAOYSA-N 319.361 1.185 10 40 DDCB COc1ccc(-n2nnnc2CNC(=O)c2cccc(C)c2)cc1 17122655 SUFZZTUNZVHRIR-UHFFFAOYSA-N 323.356 1.909 10 40 DDCB CN1CCC(NC(=O)NCc2ccc(N(C)C)c(F)c2)CC1 57647858 BYFTWAMYPXXKIR-UHFFFAOYSA-N 308.401 1.785 10 40 DDCB O=C(C[C@H]1SC(=S)NC1=O)Nc1ccc2c(c1)OCCO2 34926900 QGYRGUCEHSHFHL-SNVBAGLBSA-N 324.383 1.303 10 40 DDCB O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C\c1cccc(O)c1 408934148 COXLRBIJHRTGRA-ZROIWOOFSA-N 324.292 1.764 10 40 DDCB O=C(NCCc1ccc(O)c(O)c1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 222082942 WRAAJUOQWOTLSW-LWWSYDQCSA-N 317.341 1.279 10 40 DDCB O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)c(O)c1 26247718 FSMGGLPUXCKRGT-ZZXKWVIFSA-N 315.325 1.881 10 40 DDCB CC(=O)N/C=C1/C(=O)N=C(O)N(c2ccc(C)c(C)c2)C1=O 5795128 IQUBPUJWFPDUMW-GHXNOFRVSA-N 301.302 1.111 10 40 DDCB CCN(CC)c1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1 17174010 MBFRSMZOZSFCAC-UHFFFAOYSA-N 302.334 1.195 10 40 DDCB Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@@H](O)[C@@H]2O)cc1O 14436085 JEUXGAUBSWADEA-KWCYVHTRSA-N 306.270 1.037 10 40 DDCB NC(=O)N[C@@H](c1ccc(O)cc1)c1cc2c(cc1O)OCO2 6512631 YMLDXKJGTOSLII-AWEZNQCLSA-N 302.286 1.584 10 40 DDCB O=C(C1CC1)N1CCN(Cc2cc3c(cc2O)OCO3)CC1 14086598 YVQPRPKBVBRXQL-UHFFFAOYSA-N 304.346 1.175 10 40 DDCB CC(=O)NN1C(=O)/C(=C/c2ccc(C=O)cc2)SC1=S 5552960 FIKSUAIFPYRYPN-WDZFZDKYSA-N 306.368 1.751 10 40 DDCB OC[C@H](O)[C@H](/C=C/c1ccc(O)cc1)c1ccc(O)c(O)c1 14696115 UWWISKPOVFKUES-ADYCGDDGSA-N 302.326 1.954 10 40 DDCB biogenic CC(=O)[C@]1(/N=N\c2ccc(S(=O)(=O)O)cc2)CCOC1=O 104123334 QYPZTMVCPYPLJE-HUTFPVNGSA-N 312.303 1.292 10 40 DDCB Cc1cc(C(=O)N2C[C@@H](O)C[C@@H]2CO)c(C)n1-c1ccccc1 95451172 FAQOHKIECWZIBA-CVEARBPZSA-N 314.385 1.662 10 40 DDCB COc1ccc(N2C(=O)/C(=C/NC3CC3)C(=O)NC2=S)cc1 5817931 TXDQBYIKJRMOFA-XYOKQWHBSA-N 317.370 1.079 10 40 DDCB CCOC(=O)N1CCN(/C=C2\SC(=S)N(C)C2=O)CC1 618254731 HLEYSIGYLSEUIJ-HJWRWDBZSA-N 315.420 1.092 10 40 DDCB CCOC(=O)CN1C(=O)/C(=C/c2cccnc2)SC1=S 1277127 SUXWAUHMZBVULS-POHAHGRESA-N 308.384 1.846 10 40 DDCB COCC1=NNC(=O)/C1=C/NCc1cccc(C(F)(F)F)c1 100375020 YZTWDAFNGGYBED-YRNVUSSQSA-N 313.279 1.811 10 40 DDCB CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 44966910 SBNRODCPEGSNTL-HUUCEWRRSA-N 319.361 1.147 10 40 DDCB O=Cc1cc(O)c(O)c(O)c1-c1c(C=O)cc(O)c(O)c1O 5824259 KIYPEIJLQVMIMH-UHFFFAOYSA-N 306.226 1.212 10 40 DDCB CC(C)Oc1ccccc1/C=C1\C(=O)NC(=S)N(C)C1=O 573027 SDNMHZAICJLDLC-DHZHZOJOSA-N 304.371 1.730 10 40 DDCB Cc1cc(C(=O)NC[C@@H](O)CO)c(C)n1-c1ccc(F)cc1 84080254 KKNCAOHEDKRBRW-CQSZACIVSA-N 306.337 1.316 10 40 DDCB NC1=Nc2nc3ccccc3n2[C@@H](c2cc([N+](=O)[O-])ccc2O)N1 61172924 VCESDDMEEPNCJT-ZDUSSCGKSA-N 324.300 1.746 10 40 DDCB O=C1NC(=S)NC(=O)C1=Cc1ccc(N2CCCCC2)cc1 408961653 UJOJYXQLXBTDFQ-UHFFFAOYSA-N 315.398 1.591 10 40 DDCB CC(=O)N[C@@H](CS/N=N/c1cccc(C(=O)O)c1)C(=O)O 3764908 XRHKHOFYJWFEFG-SJHSGFPMSA-N 311.319 1.706 10 40 DDCB CCCCOC[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 23118549 BKJQPJCOVKZTAR-QGZVFWFLSA-N 322.449 1.995 10 40 DDCB Cc1noc(C)c1S(=O)(=O)Nc1ccc(O)c(C(=O)O)c1 21807893 LGSOAWZGHIQCEJ-UHFFFAOYSA-N 312.303 1.496 10 40 DDCB CC1=NN(c2ccc(F)cc2)C(=O)/C1=C(/C)NN1CCOCC1 112109040 ZKVLKATURQDDCU-PTNGSMBKSA-N 318.352 1.659 10 40 DDCB CN1N=C(C(=O)NCc2ccc(N3CCCC3)cc2)CCC1=O 28331530 LCYNOXJFEBPCME-UHFFFAOYSA-N 314.389 1.511 10 40 DDCB CC(=O)NC(=S)N/C=C1\C(=O)N(c2ccccc2)N=C1C 100926500 UUPXPPKCTGJFIV-WQLSENKSSA-N 302.359 1.304 10 40 DDCB O=C1NC(=S)NC(=O)C1=CNc1cc(Cl)ccc1Cl 6493875 BCFQFPUEZONTKI-UHFFFAOYSA-N 316.169 1.820 10 40 DDCB OCCN(CCO)Cc1cc(OCc2ccccc2)ccc1O 1675794 GSGBBPGZKDECKM-UHFFFAOYSA-N 317.385 1.758 10 40 DDCB CC(=O)N1CCN(c2ccc(O[C@H]3CCCNC3)cc2)CC1 14631850 NJPKGFBMGKOZES-KRWDZBQOSA-N 303.406 1.486 10 40 DDCB CCOC(=O)C1=C(C)NC(=N)N[C@H]1c1ccc(N(C)C)cc1 408732562 WYPOWDFYZBOTLV-AWEZNQCLSA-N 302.378 1.758 10 40 DDCB COc1ccc2c(c1)CCN2Cc1nc2c(cnn2C)c(=O)[nH]1 65413938 CNHDWTSMYFGXTQ-UHFFFAOYSA-N 311.345 1.228 10 40 DDCB Cc1nc(N)nc(C)c1/N=N\c1ccc(S(N)(=O)=O)cc1 100458925 GZJRJUGWHRMRLX-ZCXUNETKSA-N 306.351 1.738 10 40 DDCB COC(=O)/C=C1\SC(NC(=O)c2ccc(Cl)cc2)=NC1=O 13893321 CGQCKMLIDHTTIR-TWGQIWQCSA-N 324.745 1.756 10 40 DDCB Cc1cc(O)c(CN2CCCN(S(C)(=O)=O)CC2)cc1C 44554267 LKVFTXGIRQICOU-UHFFFAOYSA-N 312.435 1.476 10 40 DDCB CCOc1cccc(/C=C2\C(=O)NC(=S)N(C)C2=O)c1O 408913909 VZFQADYXSIFAHT-VQHVLOKHSA-N 306.343 1.047 10 40 DDCB CC1=NN(c2ccccc2)C(=O)/C1=C(/C)NN1CCOCC1 112107584 YKJMHHHIIDSMLR-QINSGFPZSA-N 300.362 1.520 10 40 DDCB CO[C@H]1O[C@H]2CO[C@H](Cc3ccccc3)O[C@H]2[C@@H](O)[C@@H]1N=[N+]=[N-] 37245991 KWOXEJHAXNWXHX-UQGHGMQMSA-N 321.333 1.382 10 40 DDCB COc1cccc(CNC(=O)C(=O)Nc2cccc(F)c2)c1O 77837698 MUWYKIKRMRQKJS-UHFFFAOYSA-N 318.304 1.795 10 40 DDCB CCOC(=O)C1=C(C)[C@@H](c2ccc(N(C)C)cc2)NC(=O)N1 339996 LZYXSFWKIQCHND-ZDUSSCGKSA-N 303.362 1.944 10 40 DDCB C[C@@H](CCc1ccccc1)NC=C1C(=O)NC(=S)NC1=O 6908459 LRDLCFHYOMQGDJ-JTQLQIEISA-N 303.387 1.012 10 40 DDCB COC(=O)/C=C1\SC(NC(=O)c2ccccc2F)=NC1=O 2281661 FVKLSTUHDGYXFI-TWGQIWQCSA-N 308.290 1.242 10 40 DDCB COC[C@H](C)NC(=O)C1CCN(Cc2ccccc2O)CC1 199402495 YJLMGGTTWLRZMM-ZDUSSCGKSA-N 306.406 1.755 10 40 DDCB CC[C@@H](C)N/C=C1\C(=O)NC(=O)N(c2ccccc2C)C1=O 5686555 IYYRHAGLDHYTMM-LWMMSDEHSA-N 301.346 1.850 10 40 DDCB O=C1NC(=O)C(=CNc2ccc(Br)cc2)C(=O)N1 6225299 PTESBOTUPOVSLT-UHFFFAOYSA-N 310.107 1.111 10 40 DDCB O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21 3875972 CCQSBGJULPBARL-UHFFFAOYSA-N 320.278 1.120 10 40 DDCB O=C(O)CC[C@@H](CN1C(=O)CSC1=S)C(F)(F)F 6855072 DYRJZUKSNZXUNP-YFKPBYRVSA-N 301.311 1.890 10 40 DDCB CCOCc1cc(CN[C@H]2CCc3ncnn3C2)ccc1OC 69591515 YXJAEPZMIJOUDW-HNNXBMFYSA-N 316.405 1.928 10 40 DDCB CCOC(=O)C1=C(C)NC(=O)/C1=C\Nc1ccc(OC)cc1 100333810 WAMHHUVGKDLYRA-LCYFTJDESA-N 302.330 1.958 10 40 DDCB C[C@@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1ccc(N2CCCC2)cc1 72324815 HBLTWNSXMOGVNU-ATZDWAIDSA-N 315.461 1.926 10 40 DDCB CN1CCC(N(C)C(=O)[C@]23CC[C@](C)(C(=O)C2=O)C3(C)C)CC1 6760731 UCXFEBNLXZQMTC-MSOLQXFVSA-N 320.433 1.504 10 40 DDCB CCOC(=O)C1=C(C)NC(NN)=N[C@@H]1c1ccc(N(C)C)cc1 6870063 CIBSYFJDPCTIKA-CQSZACIVSA-N 317.393 1.053 10 40 DDCB CN(Cc1c(O)ccc2ccncc12)[C@H]1CCS(=O)(=O)C1 27170024 YBQNFOAQYCYIST-LBPRGKRZSA-N 306.387 1.559 10 40 DDCB CC(=O)Nc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 6514716 LRHDBQBWFMPEPA-UHFFFAOYSA-N 301.302 1.079 10 40 DDCB O=C1NC(=O)C(=CNCc2cccc(C(F)(F)F)c2)C(=O)N1 19943805 UPMPLHMRBDVTNK-UHFFFAOYSA-N 313.235 1.045 10 40 DDCB Cc1ccc(NC(=O)NC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 408532907 MYLQXVDEPGLBLF-UHFFFAOYSA-N 316.317 1.051 10 40 DDCB Cc1c(/N=N/c2c(O)n[nH]c2N)c(=O)n(-c2ccccc2)n1C 5401305 CIXZHJZEYBOFMS-WUKNDPDISA-N 313.321 1.911 10 40 DDCB Cc1cc(C(=O)N2C[C@H](O)C[C@H]2CO)c(C)n1-c1ccccc1 95451173 FAQOHKIECWZIBA-JKSUJKDBSA-N 314.385 1.662 10 40 DDCB O=C1C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 33980812 UMVWYQXKBPJMOF-OAHLLOKOSA-N 302.238 1.395 10 40 DDCB in-vitro O=C1c2ccccc2C(=O)c2c1cccc2N(CCO)CCO 4859667 JEWJHTTZILLULZ-UHFFFAOYSA-N 311.337 1.253 10 40 DDCB CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(O)cc1O 333013 CHQQGIYSPNMKDC-ZDUSSCGKSA-N 306.318 1.631 10 40 DDCB COCCN/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 1886014 PANIUTQLYYJGHB-DHZHZOJOSA-N 323.736 1.043 10 40 DDCB CCn1ncc(/C=C2\SC(N3CCN(C)CC3)=NC2=O)c1C 96118969 MMIJEHPPEUXLDZ-LCYFTJDESA-N 319.434 1.429 10 40 DDCB C[C@@H]1C(=O)NCCN1C(=O)NCc1ccc2c(c1)CCCN2C 75606889 STLQZGMRBWJASI-GFCCVEGCSA-N 316.405 1.099 10 40 DDCB CN1C(=O)/C(=C/c2ccc(Br)o2)C(=O)NC1=S 981412 LIOHISGEJDTXLG-GQCTYLIASA-N 315.148 1.299 10 40 DDCB CC(=O)NN1C(=O)/C(=C/c2ccccc2C(=O)O)SC1=S 1238462 MUBPLRHWIYFHLM-POHAHGRESA-N 322.367 1.637 10 40 DDCB O=C1NC(=S)N=C(O)/C1=C/C=C\c1ccc([N+](=O)[O-])cc1 56688494 ASHTWBZQBQOVFH-UPHRSURJSA-N 303.299 1.906 10 40 DDCB CC(=O)Nc1cc(C2=NN=C(NC3CC3)SC2)ccc1O 12976677 KPUCJMKFPYBUQM-UHFFFAOYSA-N 304.375 1.910 10 40 DDCB Cc1nc2ccc(NC=C3C(=O)NC(=S)NC3=O)cc2s1 16363335 QKLNQKLNDWKIIA-UHFFFAOYSA-N 318.383 1.431 10 40 DDCB CN(C)c1ccc(/C=C\c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1 33458623 GJUODRXSQWUNRG-YVMONPNESA-N 302.290 1.620 10 40 DDCB Oc1ccc(Br)cc1CN[C@@H]1CCc2ncnn2C1 105906228 REGDVALIDXZWNQ-LLVKDONJSA-N 323.194 1.851 10 40 DDCB COCc1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O 77257242 FXFRDTNUZHPKAI-UHFFFAOYSA-N 316.265 1.431 10 40 DDCB biogenic,in-vitro O=C1NC(=O)C(=CNc2cccc(Cl)c2Cl)C(=O)N1 2550757 IMQDCJPHKOEMOF-UHFFFAOYSA-N 300.101 1.655 10 40 DDCB Nc1ccc(CC(=O)N[C@H](C(=O)O)[C@H](O)c2ccccc2)cc1 518460 XPSLRJWOKDUUKO-JKSUJKDBSA-N 314.341 1.114 10 40 DDCB biogenic CCCc1noc(CN(CCC(N)=O)c2ccc(OC)cc2)n1 12563585 QOKUSCVDIZCETO-UHFFFAOYSA-N 318.377 1.913 10 40 DDCB CC[C@H](CO)NCc1ccc(OC)c(CN2CCOCC2)c1 13736035 QPXFDYSNEZLLPA-MRXNPFEDSA-N 308.422 1.388 10 40 DDCB CN(C)c1ccc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1 103787051 JPTLPTGHOSFACX-YVMONPNESA-N 302.290 1.620 10 40 DDCB O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 226297260 VBWXUNCDKQGVFB-UHFFFAOYSA-N 315.712 1.838 10 40 DDCB O=C(O)[C@@H]1CCCC[C@H]1C(=O)NCCc1ccc(O)c(O)c1 19593687 YMAQKUXHRFMJPZ-VXGBXAGGSA-N 307.346 1.648 10 40 DDCB COc1ccccc1/C=C1/SC(=S)N(CC(=O)O)C1=O 1870831 DYVADXZZPLLUOX-UXBLZVDNSA-N 309.368 1.981 10 40 DDCB COC(=O)/C=C/c1ccc(N2CCC[C@@H](CO)C2)c([N+](=O)[O-])c1 29067647 JUWDLEYIBLVHQQ-VUDGCMKMSA-N 320.345 1.990 10 40 DDCB CCOc1cccc([C@H]2SC[C@@H](C(=O)O)N2C(C)=O)c1O 5127438 OFAONAWADMHQOV-GXFFZTMASA-N 311.359 1.838 10 40 DDCB Cc1ccc(N2C(=O)/C(=C\NC3CC3)C(=O)N=C2S)cc1 103226240 HVKIQPMUHKJWFJ-WQLSENKSSA-N 301.371 1.790 10 40 DDCB CCOc1ccccc1/N=N/[C@@H]1C(=O)N(C(N)=S)N=C1C 8425658 CGUDEHADYKCENA-RJLNKPMYSA-N 305.363 1.999 10 40 DDCB CC(=O)N1CCN(c2ccc(OC3CCNCC3)cc2)CC1 14631980 NGFWRNYSWLMTJL-UHFFFAOYSA-N 303.406 1.486 10 40 DDCB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](N=[N+]=[N-])[C@@H]1O 4530716 RNDFEGLTMSTFOF-LHEWDLALSA-N 307.306 1.512 10 40 DDCB Cc1ccc(O)c(/N=N/c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1 100723970 WQIJQQGJBOYGFE-ISLYRVAYSA-N 314.305 1.390 10 40 DDCB COC(=O)c1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1 2901703 XYMCIPBCXLLKOA-RVDMUPIBSA-N 322.320 1.935 10 40 DDCB N=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N=C2SC=NN12 6557361 KVPDZACCJYSXOU-NYADUSNBSA-N 301.287 1.844 10 40 DDCB COC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C(/C)NC1CC1 4999633 RPLUIDWSTALZGK-WJDWOHSUSA-N 313.357 1.978 10 40 DDCB CCOC(=O)N[C@@H]1CCCN(Cc2cc3c(cc2O)OCO3)C1 54517771 QJWQCMDINLDWPG-GFCCVEGCSA-N 322.361 1.831 10 40 DDCB O=C1NC(=O)C(=Cc2ccc(SCc3ccco3)o2)C(=O)N1 41077947 OQOUKOJWKKFKDP-UHFFFAOYSA-N 318.310 1.914 10 40 DDCB CN(C)CCN/C=C1\C(=O)N(Cc2ccccc2)C(=O)N=C1O 103092515 YYGIURPVCUWUHO-RAXLEYEMSA-N 316.361 1.140 10 40 DDCB O=C1NC(=S)N(C2CC2)C(=O)/C1=C/NCCC1=CCCCC1 101087953 KQOOQWRYXBKFNI-JLHYYAGUSA-N 319.430 1.756 10 40 DDCB Cc1cc(N/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)no1 9184148 KONROYSVNUCXEW-FLIBITNWSA-N 318.333 1.690 10 40 DDCB COC(=O)/C=C1/SC(NC(=O)c2ccc(Cl)cc2)=NC1=O 199032 CGQCKMLIDHTTIR-RMKNXTFCSA-N 324.745 1.756 10 40 DDCB O=C1NC(=S)NC(=O)C1=CNc1nc2ccc(F)cc2s1 17170421 MZPGKEDFLUVAGN-UHFFFAOYSA-N 322.346 1.262 10 40 DDCB O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)c(O)c(O)c12 4887558 SPZXXUUDYMHBSG-UHFFFAOYSA-N 302.238 1.988 10 40 DDCB biogenic,in-vitro O=C1c2ccc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O 1689533 VSJCDPYIMBSOKN-LSDHHAIUSA-N 304.254 1.186 10 40 DDCB biogenic,in-vitro CC(C)N1C(=O)/C(=C/NCc2ccccc2)C(=O)NC1=S 5625175 DQYDPIIMRUJMDA-FMIVXFBMSA-N 303.387 1.312 10 40 DDCB CC[C@H](NC[C@@H]1CCN(S(C)(=O)=O)C1)c1ccccc1O 156890697 ULTOGEVDNFWWNX-JSGCOSHPSA-N 312.435 1.714 10 40 DDCB CCCNC(=O)[C@H]1CS[C@H](c2ccccc2O)N1C(C)=O 4699294 URCRGCZHIRMTPS-IUODEOHRSA-N 308.403 1.881 10 40 DDCB COC(=O)/C=C1/SC(NC(=O)c2ccc(F)cc2)=NC1=O 9042854 GWCQUUWLRGKEQF-RMKNXTFCSA-N 308.290 1.242 10 40 DDCB CN1CCC[C@H](C(=O)NCc2ccc(N3CCOCC3)cc2)C1 216913035 QSGDDWBUVWZPRB-INIZCTEOSA-N 317.433 1.481 10 40 DDCB CN1C(=O)C(=Cc2ccc3c(c2)OCCO3)C(=O)N(C)C1=S 59140088 JHZCYTKBODGRNY-UHFFFAOYSA-N 318.354 1.057 10 40 DDCB CC(C)NC(=O)NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1 55339656 FMOLWGYWEASUGR-CQSZACIVSA-N 318.421 1.596 10 40 DDCB COC(=O)Cc1c(C)c2ccc(O)c(CNC3CC3)c2oc1=O 6760094 MJUPSKPDTVLSGV-UHFFFAOYSA-N 317.341 1.775 10 40 DDCB C1=C(c2c[nH]c3ncccc23)CCN(c2ccc3nnnn3n2)C1 22420169 SWYFPKUQAWBHSM-UHFFFAOYSA-N 318.344 1.689 10 40 DDCB CN1C(=O)C(=Cc2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N(C)C1=O 3570192 QZRXAOOPERXMHM-UHFFFAOYSA-N 323.692 1.682 10 40 DDCB CCN(/C=C1\C(=O)NC(=O)N(CCc2ccccc2)C1=O)CC 408533296 RVQACIPLKGZDKH-WYMLVPIESA-N 315.373 1.533 10 40 DDCB CCOC(=O)N1CCN(/N=N/c2c(C(=O)OC)n[nH]c2C)CC1 104119113 GJFLREPOUYWTQK-WUKNDPDISA-N 324.341 1.278 10 40 DDCB CCN(CC)c1ccc(/C=c2\sc3ncnn3c2=O)cc1 12580249 VEEKQWLHUGCTRP-LCYFTJDESA-N 300.387 1.545 10 40 DDCB O=C1N[C@H](c2ccc(N3CCOCC3)c(F)c2)N2CCCC[C@H]12 96429879 WGCMQWLBNCRWFP-CVEARBPZSA-N 319.380 1.645 10 40 DDCB O=C1NC(=S)NC(=O)C1=Cc1ccc(N2CCCC2)cc1 408959720 DRFARGISMGCZKT-UHFFFAOYSA-N 301.371 1.201 10 40 DDCB COc1cc2c(cc1C[C@H]1SC(=S)N(C)C1=O)OCO2 8091656 GCWMKAPOXQMROH-LLVKDONJSA-N 311.384 1.825 10 40 DDCB COC(=O)/C=C1\SC(NC(=O)c2ccc(F)cc2)=NC1=O 12570142 GWCQUUWLRGKEQF-TWGQIWQCSA-N 308.290 1.242 10 40 DDCB Cc1cc(C)nc(NC(=N)NCCSCc2nc[nH]c2C)n1 16283587 GPTIKBNODYTBPQ-UHFFFAOYSA-N 319.438 1.995 10 40 DDCB O=C1NC(=S)N(C2CC2)C(=O)/C1=C/Nc1ccccc1F 101030803 WBBZDCHILBSCEI-VQHVLOKHSA-N 305.334 1.527 10 40 DDCB CSc1nc2n(n1)[C@H](c1ccc(O)c(O)c1)C=C(C(=O)O)N2 102334264 BCSQABKLQIMUPI-QMMMGPOBSA-N 320.330 1.395 10 40 DDCB Cc1ccc(/C=C2\C(=O)NC(=O)N(C[C@H]3CCCO3)C2=O)s1 13122612 PYZRUFWYEWOGBS-CEXMDJMXSA-N 320.370 1.697 10 40 DDCB Cn1cc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cn1 14179075 WNLALDMWZQJCPP-IZZDOVSWSA-N 322.324 1.773 10 40 DDCB CC(C)(C)CC(=O)NCc1ccc(N2CCNC(=O)C2)cc1 41580812 MTJCNBQXXDJJIH-UHFFFAOYSA-N 303.406 1.675 10 40 DDCB Cc1c(/C=C2\C(=O)NC(=S)N(C)C2=O)c2ccccc2n1C 979763 NHWNEOQUDOVVCB-XYOKQWHBSA-N 313.382 1.743 10 40 DDCB COC(=O)C[C@H](c1cc(O)c(O)c(OC)c1)c1c(O)n[nH]c1C 85879746 XZFVWRHHYJIQOL-SECBINFHSA-N 322.317 1.539 10 40 DDCB biogenic CCN1C(=O)[C@@H]([C@@H]2SC(=S)N(CC)C2=O)SC1=S 13576577 LSPWFIQGPMHETM-OLQVQODUSA-N 320.486 1.484 10 40 DDCB COc1ccc(N2CCN(C(=O)C3CCN(C)CC3)CC2)cc1 72796192 FHDHOYVSPCSLCC-UHFFFAOYSA-N 317.433 1.686 10 40 DDCB O=C(N[C@@H](Cc1cc(O)c(O)c(O)c1)C(=O)O)c1ccccc1 95936049 HPODZWZTIXLTSS-NSHDSACASA-N 317.297 1.229 10 40 DDCB O=C(NCc1ccccc1O)Nc1ccc(-n2cncn2)nc1 58297062 GZNHGUIHKLUJLT-UHFFFAOYSA-N 310.317 1.690 10 40 DDCB COc1ccc(N2CCN(Cc3cc(=O)c(O)co3)CC2)cc1 36366815 AELYKKXVJXXJTN-UHFFFAOYSA-N 316.357 1.676 10 40 DDCB CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N/c1cccc(C(=O)O)c1 100525304 GVTUQMUKTOYUOX-ASLCJXLESA-N 305.319 1.299 10 40 DDCB CC1=NN(C(N)=S)C(=O)[C@H]1/N=N/c1cccc(C(=O)O)c1 8397847 GVTUQMUKTOYUOX-SOLLPLKKSA-N 305.319 1.299 10 40 DDCB O=C(O)[C@H]1CS[C@@H](c2cc(Br)ccc2O)N1 40040 YWRRCPQGGUVNQC-APPZFPTMSA-N 304.165 1.943 10 40 DDCB COc1ccc(/C=C2\C(=O)NC(=S)N=C2O)c(OC)c1OC 1264403 AANGNDDQNXIIRM-UHFFFAOYSA-N 322.342 1.467 10 40 DDCB COc1c(O)c(O)c2c(c1O)C(=O)c1cc(C)cc(O)c1C2=O 5412537 WZDHOIZUFUBGHK-UHFFFAOYSA-N 316.265 1.601 10 40 DDCB biogenic CC1=NN(c2ccccc2)C(=O)/C1=C/N1CC(=O)NC1=S 104304717 HRWJBSXWASNTNB-YRNVUSSQSA-N 300.343 1.010 10 40 DDCB CC1=NN(c2ccc(C)c(Cl)c2)C(=O)/C1=C\Nc1nc[nH]n1 408527184 CYLOXPKIYHREHT-WDZFZDKYSA-N 316.752 2.485 10 40 DDCB O=C1C(=O)[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 33980813 UMVWYQXKBPJMOF-HNNXBMFYSA-N 302.238 1.395 10 40 DDCB in-vitro CCN(CC)c1ccc([C@H]2CC(=O)N=C3N=CNN32)c(OC)c1 409379662 ZKENYWBUFWGCAG-CYBMUJFWSA-N 315.377 1.717 10 40 DDCB O=C(C[C@@H]1SC(=S)NC1=O)Nc1ccc(C(=O)O)cc1 34926873 PAINESAMTLHMJC-QMMMGPOBSA-N 310.356 1.230 10 40 DDCB COc1ccc(N(CC(=O)O)CC(=O)N2CCSCC2)cc1 34926554 QEXTUJGEHKMQKN-UHFFFAOYSA-N 324.402 1.162 10 40 DDCB COC(=O)CCN1C(=O)/C(=C/c2ccncc2)SC1=S 1091715 YSJANDYHCSMXCU-NTMALXAHSA-N 308.384 1.846 10 40 DDCB COC(=O)N1CCC(NC(=O)N(C)Cc2ccccc2O)CC1 66363721 VQENMWPKPAKPGK-UHFFFAOYSA-N 321.377 1.764 10 40 DDCB COc1ccc(N2CCN[C@H](C(=O)NC3CCCC3)C2)cc1 257269659 MQVKDNZIZTYNLL-INIZCTEOSA-N 303.406 1.532 10 40 DDCB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc([N+](=O)[O-])ccc1O 36476304 GZYYMIFDYMKJBA-LBPRGKRZSA-N 321.289 1.491 10 40 DDCB O=C1NC(=S)S/C1=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21 9312283 UUACEKRNTYQTRR-FPLPWBNLSA-N 307.312 1.406 10 40 DDCB COC(=O)CN1C(=O)S/C(=C/c2ccc(N(C)C)cc2)C1=O 205750575 MXDSXPUXMUCJPD-XYOKQWHBSA-N 320.370 1.962 10 40 DDCB CN1C(=O)/C(=C/c2ccc(N3CCCC3)o2)C(O)=NC1=S 1314826 SOQRMSCWRSXQKC-CSKARUKUSA-N 305.359 1.977 10 40 DDCB CCN(CC)c1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1 57731192 SACLWTSEOAOKTN-UKTHLTGXSA-N 317.345 1.510 10 40 DDCB CC(C)CN1C[C@@H](C(=O)NCc2ccc(N(C)C)cc2)CC1=O 29762014 RFESDTSJJXLVRX-HNNXBMFYSA-N 317.433 1.873 10 40 DDCB CCN1C(=O)[C@H]([C@@H]2SC(=S)N(CC)C2=O)SC1=S 1627152 LSPWFIQGPMHETM-WDSKDSINSA-N 320.486 1.484 10 40 DDCB CCN1C(=O)/C(=C/c2ccc(OC)cc2C)C(=O)NC1=S 409392559 QRXSFLDOZYAWJW-XYOKQWHBSA-N 304.371 1.650 10 40 DDCB NC(=O)CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S 2451152 UVAVPISEOFRPJN-YFHOEESVSA-N 310.375 1.902 10 40 DDCB COCCNC(=O)[C@H]1CS[C@@H](c2ccccc2O)N1C(C)=O 27118107 NZBYRNFSVASBOM-DOMZBBRYSA-N 324.402 1.117 10 40 DDCB Nc1ncnc2[nH]c(/N=N\c3ccc(S(=O)(=O)O)cc3)nc12 104334452 UODCGYAALBSTPF-ZCXUNETKSA-N 319.306 1.597 10 40 DDCB CC1(C)OC(=O)C(=CNCc2ccc(C(=O)O)cc2)C(=O)O1 100004400 QPBKTCPUVGQYHQ-UHFFFAOYSA-N 305.286 1.194 10 40 DDCB CC(=O)[C@]1(/N=N/c2ccc(S(=O)(=O)O)cc2)CCOC1=O 104123337 QYPZTMVCPYPLJE-VEOJIXDASA-N 312.303 1.292 10 40 DDCB Cc1cccc(N2C(=O)NC(=O)/C(=C/Nc3ccccn3)C2=O)c1 6533942 WMWIPNIMGVSDAR-RAXLEYEMSA-N 322.324 1.969 10 40 DDCB COC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1O 365514 XBHDATGFHIITGM-UHFFFAOYSA-N 307.327 1.980 10 40 DDCB COc1ccc(N2CCN(C(=O)[C@@H](C)n3cccn3)CC2)cc1 44667863 PROSQOILCLNDGG-CQSZACIVSA-N 314.389 1.802 10 40 DDCB O=C1NC(=O)C(=Cc2ccc(F)c(Br)c2)C(=O)N1 4655816 LQEKWUTVERQYGM-UHFFFAOYSA-N 313.082 1.338 10 40 DDCB CC(=O)c1cc(F)cc(CN2C[C@H](C(N)=O)CC[C@@H]2C)c1O 72273207 VJLYVKBLTLQGRI-GXSJLCMTSA-N 308.353 1.820 10 40 DDCB Cc1nc(N)nc(C)c1/N=N/c1ccc(S(N)(=O)=O)cc1 18067506 GZJRJUGWHRMRLX-ISLYRVAYSA-N 306.351 1.738 10 40 DDCB Cc1ccccc1/C=C1\SC(=S)N([C@H](CO)C(=O)O)C1=O 5373427 HPJIJIKPALKGFO-CHPNCVJKSA-N 323.395 1.642 10 40 DDCB CC(C)(COC[C@@H](O)CN=[N+]=[N-])COC[C@H](O)CN=[N+]=[N-] 1857524244 ZMPSZIFDCZGUCJ-AOOOYVTPSA-N 302.335 1.388 10 40 DDCB COc1ccccc1N1C(=O)N=C(O)/C(=C/NC2CC2)C1=O 103107672 UZDKUBZRQGELKU-NTMALXAHSA-N 301.302 1.754 10 40 DDCB COCC1=NNC(=O)/C1=C\NCc1cccc(C(F)(F)F)c1 5625590 YZTWDAFNGGYBED-XFFZJAGNSA-N 313.279 1.811 10 40 DDCB O=C1c2ccccc2C(=O)c2cc(N3C(=O)C=CC3=O)ccc21 4995377 JHEZJHRZAPMPGI-UHFFFAOYSA-N 303.273 1.891 10 40 DDCB COc1cccc(-n2c(C)cc(C(=O)NS(C)(=O)=O)c2C)c1 42280108 PENDCQGRSDNSSU-UHFFFAOYSA-N 322.386 1.792 10 40 DDCB O=C1/C(=C/N2CCOCC2)SC(=S)N1C[C@H]1CCCO1 30822698 INSVOOJZRACRND-QLWWJYNRSA-N 314.432 1.199 10 40 DDCB CN1C(=O)[C@H]([C@@H]2Sc3ccccc3NC2=O)SC1=S 1567369 MZRIIXRDUANGLU-IUCAKERBSA-N 310.425 1.958 10 40 DDCB Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccc(C(N)=O)cc1 409041044 IAFDCPKJJUEWQC-RIYZIHGNSA-N 324.340 1.373 10 40 DDCB Fc1cc(CNCCn2cccn2)ccc1N1CCOCC1 71793554 CYMMEZFOQYUIMT-UHFFFAOYSA-N 304.369 1.649 10 40 DDCB COC(=O)[C@H]1Oc2cc(C)oc(=O)c2[C@@H]1c1ccc(O)c(O)c1 85413640 QGKDNWLKXUGODW-JSGCOSHPSA-N 318.281 1.425 10 40 DDCB C[C@@H](NC(=O)[C@@H]1COCCO1)c1ccc(N2CCOCC2)cc1 68513299 LEQQVYZEWTYIQM-CJNGLKHVSA-N 320.389 1.116 10 40 DDCB CCCCN/C=C1\C(=O)NC(=O)N(c2ccccc2C)C1=O 95481336 GROYBSBVXFDCIO-ZRDIBKRKSA-N 301.346 1.851 10 40 DDCB COCCNC(=O)[C@@H]1CS[C@@H](c2ccccc2O)N1C(C)=O 27118104 NZBYRNFSVASBOM-WFASDCNBSA-N 324.402 1.117 10 40 DDCB O=C1NC(=S)N(C2CC2)C(=O)/C1=C\Nc1cccc(F)c1 101073567 ONEKBFLGRMLLJU-XFFZJAGNSA-N 305.334 1.527 10 40 DDCB O=C1NC(=O)C(=Cn2c(=S)sc3ccccc32)C(=O)N1 1637324 YFNAWLZPZKOVIP-UHFFFAOYSA-N 305.340 1.639 10 40 DDCB Nc1ccc(CN(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1 575423170 YTHLFYNLUBIHGH-CVEARBPZSA-N 324.446 1.437 10 40 DDCB CCn1cccc1/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O 409371125 BBTSYVCEVSFHRF-UKTHLTGXSA-N 313.313 1.763 10 40 DDCB CC(=O)c1cc(Cl)cc(CN2CCN(C(C)=O)CC2)c1O 37322453 IYFDKERIFJQVLO-UHFFFAOYSA-N 310.781 1.912 10 40 DDCB in-vitro Cc1ccc(N2C(=O)/C(=C\NC3CC3)C(=O)NC2=S)c(C)c1 5926934 JHQHVLWRZXVWIT-WQLSENKSSA-N 315.398 1.687 10 40 DDCB CCOC(=O)N1CCN(Cc2cc3c(cc2O)OCO3)CC1 21842068 VEOWJGZMNRMWHD-UHFFFAOYSA-N 308.334 1.395 10 40 DDCB O=C1N[C@@H](c2ccc(N3CCOCC3)c(F)c2)N2CCCC[C@H]12 96429878 WGCMQWLBNCRWFP-HZPDHXFCSA-N 319.380 1.645 10 40 DDCB O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O 105076 CXQWRCVTCMQVQX-GJZGRUSLSA-N 304.254 1.186 10 40 DDCB biogenic,in-vitro COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc([N+](=O)[O-])ccc1O 34651272 GXIRWCBVFMZUJA-LLVKDONJSA-N 307.262 1.101 10 40 DDCB [N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 4905102 VCLRDQHWCQVRQY-HNNXBMFYSA-N 319.320 1.764 10 40 DDCB CN1C(=O)NC(=O)/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O 441226 DWEWPNFBSVEDFM-QHHAFSJGSA-N 315.112 1.791 10 40 DDCB Cn1ccc(C(=O)NCCCSc2nccs2)cc1=O 79308284 WURDEAFVQVWTMF-UHFFFAOYSA-N 309.416 1.754 10 40 DDCB CC(=O)Nc1ccc(/N=N/[C@H]2C(=O)N(C(N)=S)N=C2C)cc1 100525373 KGSPSFYUKAEUTM-QZAQEVDKSA-N 318.362 1.559 10 40 DDCB COc1ccc2ccccc2c1C=C1C(=O)NC(=S)NC1=O 14181564 PRBTUEQLVQGNQF-UHFFFAOYSA-N 312.350 1.763 10 40 DDCB CN1C(=O)NC(=O)/C(=C/N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C1=O 101482304 GJEOSPDOTNOWGL-RZPJIYBCSA-N 305.378 1.383 10 40 DDCB Cc1n[nH]cc1CNCc1ccc(N2CCOCC2)c(F)c1 97159436 PETRXNUMQHJTJV-UHFFFAOYSA-N 304.369 1.984 10 40 DDCB COc1ccc([N+](=O)[O-])cc1C=C1C(=O)N(C)C(=O)N(C)C1=O 96193688 LQGQTEWUBJUNBX-UHFFFAOYSA-N 319.273 1.037 10 40 DDCB CCCCCCN1C(=O)NC(=O)/C(=C\NN2CCCCC2)C1=O 16637917 NHURXBNYOXGHSZ-OUKQBFOZSA-N 322.409 1.520 10 40 DDCB COCCN/C(C)=C1\C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C 103723493 FUGWORWPLBYGKP-UVTDQMKNSA-N 318.333 1.827 10 40 DDCB CN1CCO[C@@H](CNCc2ccc(N3CCOCC3)c(F)c2)C1 69347469 GJQPXDQCZPCROX-HNNXBMFYSA-N 323.412 1.083 10 40 DDCB CCCN1C(=O)N/C(=C/c2ccc(N3CCOCC3)cc2)C1=O 409220729 DZQZXTNPADKORZ-NTCAYCPXSA-N 315.373 1.826 10 40 DDCB CCC([C@H]1SC(=S)NC1=O)[C@H]1SC(=S)NC1=O 5781344 JIUJMLDDJZMUKF-RFZPGFLSSA-N 306.459 1.046 10 40 DDCB O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/Nc1cccc(O)c1 6230975 DIYJJXUOVSEIRU-GXDHUFHOSA-N 323.308 1.971 10 40 DDCB COCCn1c(C)cc(/C=C2/C(=O)N(C)C(=S)N2C)c1C 409124065 GOMBFLKZFYPCRT-LCYFTJDESA-N 307.419 1.781 10 40 DDCB COCCCNC(=O)NC1CCN(c2ccc(OC)cc2)CC1 69738929 XTZOIEVNVUYABD-UHFFFAOYSA-N 321.421 2.000 10 40 DDCB CN(C)c1ccc(/C=C2/SC(=S)N(NC(N)=O)C2=O)cc1 3153134 IHGFGYJWARGMRK-JXMROGBWSA-N 322.415 1.537 10 40 DDCB O=C(O)COc1ccccc1[C@@H]1NCCc2cc(O)c(O)cc21 12249742 XONOITAKJUZKAD-KRWDZBQOSA-N 315.325 1.796 10 40 DDCB CC(=O)N1CCN(c2ccc(OC[C@@H]3CCCNC3)cc2)CC1 14631361 BHWOTWUNJJOCQQ-MRXNPFEDSA-N 317.433 1.734 10 40 DDCB CC[C@H](N[C@@H](C)c1ccc(N2CCN(C)CC2)c(F)c1)C(N)=O 95958782 IERHUOQCERLECI-WFASDCNBSA-N 322.428 1.492 10 40 DDCB CN(C)c1ccc(CNC(=O)c2ccc(-n3cnnn3)cc2)cc1 12561278 RXPRLJRISNDIOH-UHFFFAOYSA-N 322.372 1.658 10 40 DDCB O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/NC1CC1 5996949 NREZDMNGOMAIJQ-KPKJPENVSA-N 303.293 1.040 10 40 DDCB Cc1nn(CC(=O)NCc2ccccc2O)c(=O)c2ccccc12 84068092 CCZFSLCYKFCFCW-UHFFFAOYSA-N 323.352 1.727 10 40 DDCB O=C(NCc1ccc(N2CCOCC2)c(F)c1)[C@H]1CCCO1 55522532 FHMYNBFFJKSONB-OAHLLOKOSA-N 308.353 1.458 10 40 DDCB O=C1c2c(O)cc(O)cc2O[C@@]1(O)Cc1ccc(O)c(O)c1 13311875 VCLACNNZBMRRES-HNNXBMFYSA-N 304.254 1.015 10 40 DDCB biogenic,in-vitro NC1=N[C@H](c2ccccc2O)n2c(nc(=O)c3ccccc32)N1 22239107 GVQTWRDFWZQHJP-ZDUSSCGKSA-N 307.313 1.389 10 40 DDCB CC[C@@H](C)N1C(=O)/C(=C\NN2CCCCC2)C(O)=NC1=S 38161080 CNQMQQVRALSQAR-QLWWJYNRSA-N 310.423 1.743 10 40 DDCB O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C/c1ccc(O)cc1 4992962 KFMBSQSCFPXHLW-UKTHLTGXSA-N 300.314 1.797 10 40 DDCB CC(=O)c1ccc(NC(=O)C[C@@H]2SC(=S)NC2=O)cc1 34926825 SMWMMVATODBEQM-JTQLQIEISA-N 308.384 1.734 10 40 DDCB O=C(NCCc1ccc(O)c(O)c1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 6862873 WRAAJUOQWOTLSW-PKIAMQTDSA-N 317.341 1.279 10 40 DDCB COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(OC)c1 3189300 LYBWKTDHYORPRX-UHFFFAOYSA-N 320.370 1.303 10 40 DDCB COc1ccc(N2CCN(C(=O)C(C)C)CC2)c([N+](=O)[O-])c1 6563599 DSQQRULYEKYJGR-UHFFFAOYSA-N 307.350 1.908 10 40 DDCB Oc1ccc([C@@H]2Oc3c(ccc(O)c3O)[C@@H](O)[C@H]2O)cc1O 36375220 JEUXGAUBSWADEA-BNOWGMLFSA-N 306.270 1.037 10 40 DDCB Cc1cc(C(=O)NCC(=O)NC(C)C)c(C)n1-c1ccccn1 23192743 BDHIGPBMXIOVPQ-UHFFFAOYSA-N 314.389 1.744 10 40 DDCB O=C1NC(=S)N(CCc2ccccc2)C(=O)/C1=C\NC1CC1 101178276 BEYSQDJACFONMB-RAXLEYEMSA-N 315.398 1.108 10 40 DDCB CC[C@H](C)N1C(=O)/C(=C/NCc2cccnc2)C(=O)NC1=S 5817741 DOANMFWLDTXBBC-LZAIMSLLSA-N 318.402 1.097 10 40 DDCB COc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)c(OC)c1C 408916990 KCLODFROZBOUDF-JXMROGBWSA-N 320.370 1.269 10 40 DDCB O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc2c(c1)OCCO2 33863976 QYVVMYCEQHLURV-UVTDQMKNSA-N 322.320 1.919 10 40 DDCB O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C/NN1CCCCC1 8994098 DATGCDHAEADECN-ACCUITESSA-N 320.393 1.272 10 40 DDCB O=C(O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCCc1ccc(O)c(O)c1 6862871 WRAAJUOQWOTLSW-BVIHXZOGSA-N 317.341 1.279 10 40 DDCB O=C1/C(=C\NN2CCCCCC2)C(O)=NC(=S)N1C1CC1 38169789 CQFVYPSBDIGDJE-LUAWRHEFSA-N 308.407 1.497 10 40 DDCB COC(=O)c1ccc(N2NC(=O)/C(=C\c3ccco3)C2=O)cc1 5660595 WQEMNNNGMBEYDT-UKTHLTGXSA-N 312.281 1.528 10 40 DDCB O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/Nc1ccc(O)cc1 5616808 LCGXWBUNZZADFG-GXDHUFHOSA-N 323.308 1.971 10 40 DDCB O=C1N=C(N2CCOCC2)S/C1=C\c1ccccc1[N+](=O)[O-] 16711977 PGLKOSJCWIYZKY-XFXZXTDPSA-N 319.342 1.897 10 40 DDCB Cn1c(=O)c2[nH]c(/N=N\n3ccc4ccccc43)nc2n(C)c1=O 102979808 RSBINIDCPAMMCB-HNENSFHCSA-N 323.316 1.462 10 40 DDCB Oc1cc2c(cc1CN1CCN(c3cnccn3)CC1)OCO2 26662052 YUJQOTDNSMERSR-UHFFFAOYSA-N 314.345 1.233 10 40 DDCB O=C1CCC(=O)N1CN1C(=O)/C(=C\c2ccco2)SC1=S 13398554 FIYJAPRSOLFOQQ-RMKNXTFCSA-N 322.367 1.587 10 40 DDCB CC[C@@H](CO)NCc1ccc(OC)c(CN2CCOCC2)c1 13736032 QPXFDYSNEZLLPA-INIZCTEOSA-N 308.422 1.388 10 40 DDCB NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S 83295836 BUBDMZSKWQUTPR-WDZFZDKYSA-N 308.384 1.575 10 40 DDCB CC[C@@H](C)N1C(=O)/C(=C\Nc2cc(C)on2)C(=O)NC1=S 13548731 JNEXYUDPIAXNRX-WRDFDADTSA-N 308.363 1.321 10 40 DDCB CNC(=O)CCN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S 54360747 OWMBONZTEWFYMB-FLIBITNWSA-N 322.411 1.730 10 40 DDCB Cc1nn(-c2ccccc2)cc1C=C1C(=O)NC(=S)NC1=O 12420736 LUBQQPPYRHDMLR-UHFFFAOYSA-N 312.354 1.095 10 40 DDCB CN1C(=O)C(=CNCc2ccc(Cl)cc2)C(=O)N(C)C1=O 25784910 YPWWLRSWLZOFEE-UHFFFAOYSA-N 307.737 1.364 10 40 DDCB CN1CCCc2cc(CNC(=O)c3ccn(C)c(=O)c3)ccc21 58354752 NPJNSFJTRIGDEP-UHFFFAOYSA-N 311.385 1.698 10 40 DDCB O=C1NC(=S)NC(=O)C1=Cc1cccc(Br)c1 5670991 MFHMNRMQYBRGGP-UHFFFAOYSA-N 311.160 1.363 10 40 DDCB CO[C@H]1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)c(O)c1 13341367 HHDPKXQKOWHDNA-DLBZAZTESA-N 318.325 1.857 10 40 DDCB biogenic,in-vitro CCOC(=O)c1ccc(/N=N\c2c(N)nc(N)nc2N)cc1 17918714 WZQQJVQXDUYDPT-VXPUYCOJSA-N 301.310 1.815 10 40 DDCB CC[C@@H](NC[C@@H]1CCN(S(C)(=O)=O)C1)c1ccccc1O 156890836 ULTOGEVDNFWWNX-GXTWGEPZSA-N 312.435 1.714 10 40 DDCB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc([N+](=O)[O-])ccc1O 36476303 GZYYMIFDYMKJBA-GFCCVEGCSA-N 321.289 1.491 10 40 DDCB O=C1NC(=S)N(C2CC2)C(=O)/C1=C/Nc1cccc(F)c1 17719571 ONEKBFLGRMLLJU-YRNVUSSQSA-N 305.334 1.527 10 40 DDCB COC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(N(C)C)cc1 4059298 ZIANFKJIUWWRND-CQSZACIVSA-N 313.361 1.806 10 40 DDCB CC(=O)N/C=C1\C(=O)NC(=O)N(c2c(C)cc(C)cc2C)C1=O 408534102 UVGURUXATAAUOC-KPKJPENVSA-N 315.329 1.215 10 40 DDCB CCc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1[N+](=O)[O-] 3518647 PDXBPCWKWVWHFF-UHFFFAOYSA-N 317.301 1.591 10 40 DDCB CCn1c(C)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1C 408963134 AELRPRDMHINDRF-UHFFFAOYSA-N 305.403 1.724 10 40 DDCB CS(=O)(=O)c1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O 71404891 ARCNBQJZYJTIIV-UHFFFAOYSA-N 318.306 1.277 10 40 DDCB O=c1oc2c(O)c(O)c(O)c3c(=O)oc4c(O)c(O)cc1c4c23 5784243 ZFLBHPZBJRWSJR-UHFFFAOYSA-N 318.193 1.018 10 40 DDCB biogenic Cc1cc(C(=O)NCCS(C)(=O)=O)c(C)n1-c1ccccc1 42092914 UMPFQPFBODOVJJ-UHFFFAOYSA-N 320.414 1.869 10 40 DDCB Cc1c(CC(=O)NCC(C)C)c(=O)oc2c(O)c(O)ccc12 4089669 GHHKUTXNMQKKDJ-UHFFFAOYSA-N 305.330 1.827 10 40 DDCB biogenic CC(C)Oc1ccccc1C=C1C(=O)N(C)C(=O)N(C)C1=O 3374749 GNBRVGROYWDCEM-UHFFFAOYSA-N 302.330 1.908 10 40 DDCB COc1ccc(N2CCN(C(=O)Cn3cccn3)CC2)cc1 44890679 HMMBBFUYFGOIBR-UHFFFAOYSA-N 300.362 1.241 10 40 DDCB CC(C)(C)NC(=O)CNC(=O)NCc1cc([N+](=O)[O-])ccc1O 35292633 NZGBFUQLKVTKME-UHFFFAOYSA-N 324.337 1.014 10 40 DDCB O=C1NC(=O)C(=CNc2nc3ccc(F)cc3s2)C(=O)N1 13999599 HELDEBSWWLTLDF-UHFFFAOYSA-N 306.278 1.097 10 40 DDCB COc1cc(/C=C2\C(=O)NC(=O)N=C2O)c([N+](=O)[O-])cc1OC 4646470 DZTVTEMEDWSBBC-UHFFFAOYSA-N 321.245 1.202 10 40 DDCB O=C1/C(=C\c2ccc3c(c2)OCO3)SC(=S)N1CCO 80343756 AWJGAQAMABQWOR-IZZDOVSWSA-N 309.368 1.609 10 40 DDCB CCCOc1ccccc1C=C1C(=O)N(C)C(=O)N(C)C1=O 3068586 YYYJVLTWIVXTDR-UHFFFAOYSA-N 302.330 1.909 10 40 DDCB COc1ccc(CNCCCN2CCC(C(N)=O)CC2)cc1C 62640130 CLHJVNWPFUKCSB-UHFFFAOYSA-N 319.449 1.681 10 40 DDCB COC(=O)CCN(CCC(=O)OC)c1ccc2c(c1)OCCO2 96341551 KEELVIDOESZSQN-UHFFFAOYSA-N 323.345 1.390 10 40 DDCB CC1=NC(=S)N(N)C(=O)[C@@H]1N=Nc1ccc([N+](=O)[O-])cc1 245239199 GIXJKFGFPILBKQ-SECBINFHSA-N 306.307 1.509 10 40 DDCB COCCNC(=O)CCNCc1cc(Cl)cc(Cl)c1O 71792548 GMIAJNYEPVTFJC-UHFFFAOYSA-N 321.204 1.941 10 40 DDCB CN1CCN(C(=O)c2ccc(Oc3ccc(N)cn3)cc2)CC1 45795903 DRPQTNFOCMRLOR-UHFFFAOYSA-N 312.373 1.844 10 40 DDCB CN1C(=O)C(=Cc2coc3ccccc3c2=O)C(=O)N(C)C1=O 4107711 RGZXMBNJAYUNJB-UHFFFAOYSA-N 312.281 1.227 10 40 DDCB Nc1ccc(CC(=O)N[C@H](C(=O)O)[C@@H](O)c2ccccc2)cc1 518459 XPSLRJWOKDUUKO-HOTGVXAUSA-N 314.341 1.114 10 40 DDCB biogenic O=C1NC(=S)NC(=O)C1=CNc1cccc(Cl)c1Cl 17149689 OTRMQNPQPSWJDP-UHFFFAOYSA-N 316.169 1.820 10 40 DDCB CN1C(=O)C(=C/C=C/c2ccc(N(C)C)cc2)C(=O)N(C)C1=O 29125931 OMOYVFQIYGSNKR-AATRIKPKSA-N 313.357 1.743 10 40 DDCB COC(=O)c1ccc(/N=N/c2c(C(N)=O)cc(O)[nH]c2=O)cc1 9682989 AODGGGNBFISUOA-ISLYRVAYSA-N 316.273 1.381 10 40 DDCB Cc1cc(CNC(=O)C2(O)CCSCC2)ccc1N(C)C 95979343 PIYHRSSFKLHPCP-UHFFFAOYSA-N 308.447 1.935 10 40 DDCB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](N=[N+]=[N-])[C@H]1O 4530715 RNDFEGLTMSTFOF-KYTCRMMBSA-N 307.306 1.512 10 40 DDCB O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(O)c(O)c1 60248501 VGRZOJKZVAWLLX-LBPRGKRZSA-N 317.297 1.229 10 40 DDCB O=C(COC(=O)c1cc(O)c(O)c(O)c1)OCc1ccccc1 38338002 VIUNLGDXRJCVOB-UHFFFAOYSA-N 318.281 1.704 10 40 DDCB CN1C(=O)C(=CN[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)C(=O)N(C)C1=O 101248873 LSUJECYWAUCMSF-BFCNOCSMSA-N 319.405 1.725 10 40 DDCB CCS(CC)=C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O 13777503 HLLPBEFSCHQKIC-UHFFFAOYSA-N 324.377 1.885 10 40 DDCB CC(=O)N[C@H](CS/N=N/c1ccc(C(=O)O)cc1)C(=O)O 3764902 WUOPSDOIVMRKAX-KDGRRTAISA-N 311.319 1.706 10 40 DDCB CCCCN(C)C[C@@H]1OC[C@H](NCc2ccccc2O)[C@H]1O 514289105 OVNBSGAWBBHKFS-BHYGNILZSA-N 308.422 1.342 10 40 DDCB biogenic,in-vitro CNC(=O)CN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S 6878852 IJBUJSJYUUOURB-XFFZJAGNSA-N 322.411 1.642 10 40 DDCB Cc1ccc(N2C(=O)N=C(O)/C(=C/NCCN(C)C)C2=O)cc1 102512789 YMCLUBQGKYEOOD-RAXLEYEMSA-N 316.361 1.453 10 40 DDCB O=C(C[C@@H]1SC(=S)NC1=O)Nc1ccc2c(c1)OCCO2 34926901 QGYRGUCEHSHFHL-JTQLQIEISA-N 324.383 1.303 10 40 DDCB CCOc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)ccc1OC 4525901 XUWPDAQWUPAIHL-JXMROGBWSA-N 320.370 1.350 10 40 DDCB COc1ccc(N2CCN(c3ncc(OC)cn3)CC2)cc1 1888913356 ZVTGYGYZEDNMCV-UHFFFAOYSA-N 300.362 1.820 10 40 DDCB O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\N1CCCCCC1 104928041 HRKVEMQKYBADPP-QBFSEMIESA-N 317.345 1.618 10 40 DDCB CCOc1ccccc1/N=N/[C@H]1C(=O)N(C(N)=S)N=C1C 100525345 CGUDEHADYKCENA-GTVMRRANSA-N 305.363 1.999 10 40 DDCB O=C1/C(=C/N2CCOCC2)SC(=S)N1C[C@@H]1CCCO1 30822697 INSVOOJZRACRND-RGAIUGGKSA-N 314.432 1.199 10 40 DDCB CN1CCN(C2=NC(=O)/C(=C/c3ccccc3O)S2)CC1 19841918 WFSOLMQHWKVKCU-RAXLEYEMSA-N 303.387 1.610 10 40 DDCB O=C1N=C(O)/C(=C/c2coc3ccc(F)cc3c2=O)C(=O)N1 3175696 PFCBZDYBKJAILL-UHFFFAOYSA-N 302.217 1.522 10 40 DDCB COc1ccc(N2CCCN(Cc3nnc(C)n3C)CC2)cc1 53775280 JVTNBDSYOLAWTB-UHFFFAOYSA-N 315.421 1.844 10 40 DDCB NC1(NC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O 226297377 QVPMSYDCOINETC-UHFFFAOYSA-N 314.728 1.804 10 40 DDCB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@H]1N=[N+]=[N-] 4530742 WCSBCLMCXJSBOJ-ZFSZKFIGSA-N 307.306 1.512 10 40 DDCB CC[C@H](C)N1C(=O)/C(=C/Nc2ccccc2N)C(=O)NC1=S 5817765 QSWWUPNIJUNXPC-WKMLFNHBSA-N 318.402 1.606 10 40 DDCB CN1C(=O)C(=Cc2cc(Cl)ccc2O)C(=O)N(C)C1=S 59139182 MTADGJFLYIZHNZ-UHFFFAOYSA-N 310.762 1.644 10 40 DDCB COc1ccc(N2CCCN(CC(=O)NC3CC3)CC2)cc1 52465477 RHWYMMDVCJPYIP-UHFFFAOYSA-N 303.406 1.486 10 40 DDCB CCCOc1cc(OC)ccc1C=C1C(=O)NC(=S)NC1=O 408869493 SBICXYAPNGQGAI-UHFFFAOYSA-N 320.370 1.398 10 40 DDCB CCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=S 1016020 CAWASAZFRDHWCX-XFFZJAGNSA-N 322.411 1.772 10 40 DDCB NC(=O)COC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1 3341691 PKUACVZSCIVJOZ-UHFFFAOYSA-N 311.293 1.394 10 40 DDCB CN(C)c1ccc(/C=C/C(=O)NCCN2CCOCC2)cc1 45973261 QIJNJVZSHZYYOV-VMPITWQZSA-N 303.406 1.214 10 40 DDCB CN(C)c1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1 1191758 KVXQWMJSDDXKAV-YRNVUSSQSA-N 306.343 1.874 10 40 DDCB CCc1nc2n(n1)[C@@H](c1ccc(O)c(O)c1)C=C(C(=O)O)N2 102334183 PDYBUZUBXICOLZ-SECBINFHSA-N 302.290 1.235 10 40 DDCB CN1C(=O)NC(=O)/C(=C/c2ccccc2Br)C1=O 5674990 LGUPECCZMHOAAK-VURMDHGXSA-N 309.119 1.541 10 40 DDCB CCOCCO[C@H](C)C(=O)NCc1ccc(N(C)C)c(F)c1 65474682 VDBIMQYHGKWLAK-GFCCVEGCSA-N 312.385 1.950 10 40 DDCB Cc1[nH]c2ccc([N+](=O)[O-])cc2c1/C=C1\C(=O)NC(=O)N=C1O 17194733 KEWBISMFRXHOBI-UHFFFAOYSA-N 314.257 1.974 10 40 DDCB COCCNC(=O)[C@@H]1CS[C@H](c2ccccc2O)N1C(C)=O 27118109 NZBYRNFSVASBOM-SWLSCSKDSA-N 324.402 1.117 10 40 DDCB Cn1cccc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O 13774192 LGCUMIRZLXGPFS-UKTHLTGXSA-N 313.288 1.831 10 40 DDCB CN1CC[C@H](CNCc2ccc(N3CCOCC3)c(F)c2)C1 78552708 CQJYVTUCFBAZPT-OAHLLOKOSA-N 307.413 1.704 10 40 DDCB CN1C(=O)C(=CNCCc2ccc(Cl)cc2)C(=O)N(C)C1=O 25784916 YOYOGVOTHPSTEJ-UHFFFAOYSA-N 321.764 1.406 10 40 DDCB O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cccnc1 408858879 UHMXMGVBMSYHAK-MDWZMJQESA-N 311.272 1.887 10 40 DDCB O=C1NC(=S)NC(=O)C1=Cc1cccc(C(F)(F)F)c1 408884334 YMKBTBIGHHHAKZ-UHFFFAOYSA-N 300.261 1.620 10 40 DDCB Cc1cc(C)c2nc(NC=C3C(=O)NC(=O)NC3=O)sc2c1 13999605 KZXWCVSXDCPRPE-UHFFFAOYSA-N 316.342 1.575 10 40 DDCB CCCCS(=O)(=O)Nc1sc2c(c1C(N)=O)CCC2 27924590 RAOUCNLWRNDRMN-UHFFFAOYSA-N 302.421 1.878 10 40 DDCB Cc1c(O)c(CN2CCOCC2)cc(CN2CCOCC2)c1O 31670204 LLMMXBJGHRZWFK-UHFFFAOYSA-N 322.405 1.071 10 40 DDCB COc1cccc([C@H]2C=C(C(=O)O)Nc3nc(C)nn32)c1O 102334080 DCAIEHVHWARJOF-SNVBAGLBSA-N 302.290 1.284 10 40 DDCB Cc1cc(N2CCCC2)ccc1C=C1C(=O)NC(=S)NC1=O 408962619 ZVBLJXZBGLYZKY-UHFFFAOYSA-N 315.398 1.510 10 40 DDCB CCS(CC)=C1C(=O)NC(=O)N(c2ccccc2F)C1=O 13774186 HLDLKAWMFDCZSA-UHFFFAOYSA-N 310.350 1.890 10 40 DDCB CN1C(=O)NC(=O)/C(=C/N[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C1=O 18142242 GJEOSPDOTNOWGL-WWZRYFTGSA-N 305.378 1.383 10 40 DDCB C[N+](C)=c1ccc2nc3c(C(=O)O)cc(O)c(O)c3oc-2c1 3860979 XJONVZUWHMTGFN-UHFFFAOYSA-O 301.278 1.074 10 40 DDCB CN1CCCc2cc(CNc3nc4c(cnn4C)c(=O)[nH]3)ccc21 69660488 RVVGHLWLKLPLJO-UHFFFAOYSA-N 324.388 1.651 10 40 DDCB CC1=NN(C(N)=S)C(=O)[C@H]1/N=N/c1ccc(C)c([N+](=O)[O-])c1 100525370 LCIXUCVLYXIPGI-SJHSGFPMSA-N 320.334 1.817 10 40 DDCB Cc1noc(CN(C)Cc2ccc(N3CCOCC3)cc2)n1 44897048 FJZGXMSPKLJYFN-UHFFFAOYSA-N 302.378 1.847 10 40 DDCB CCC(=O)N1CSC[C@@H]1C(=O)NCc1ccc(N(C)C)cc1 69516936 SQYVVZTUBWERRH-CQSZACIVSA-N 321.446 1.680 10 40 DDCB CC[C@H](N[C@H](C)c1ccc(N2CCN(C)CC2)c(F)c1)C(N)=O 95958784 IERHUOQCERLECI-DOMZBBRYSA-N 322.428 1.492 10 40 DDCB CCOc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)ccc1O 408908778 DAVPSEHDYZYRKP-RMKNXTFCSA-N 306.343 1.047 10 40 DDCB CC(=O)N[C@@H](CS/N=N/c1ccc(C(=O)O)cc1)C(=O)O 3764900 WUOPSDOIVMRKAX-SJHSGFPMSA-N 311.319 1.706 10 40 DDCB COc1cc([N+](=O)[O-])cc(/C=C2/SC(=S)NC2=O)c1O 3027614 SJFFSUAUBAEMDD-FPYGCLRLSA-N 312.328 1.798 10 40 DDCB NC(=O)c1ccccc1C(=O)NCCc1ccc(O)c(O)c1 5678849 BOQHMRUEJAHSOX-UHFFFAOYSA-N 300.314 1.169 10 40 DDCB COc1ccc(/C=C2/C(=O)NC(=O)N=C2O)c(OC)c1OC 17043165 VTZDGQXULZDURB-UHFFFAOYSA-N 306.274 1.302 10 40 DDCB O=C(O)CN1C(=O)/C(=C2/OC(=O)c3ccccc32)SC1=S 16805941 AMZQKFHMGHQECY-KTKRTIGZSA-N 321.335 1.471 10 40 DDCB CC1=NC(=S)N(N)C(=O)[C@H]1/N=N/c1ccc([N+](=O)[O-])cc1 100643917 GIXJKFGFPILBKQ-SOLLPLKKSA-N 306.307 1.509 10 40 DDCB COCCCNC(=O)CN(Cc1ccc(N(C)C)cc1)C1CC1 89326545 LSAFTJBFOUCTGW-UHFFFAOYSA-N 319.449 1.870 10 40 DDCB CS(C)=C1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O 13774934 XCDNGFTZWPVLKC-UHFFFAOYSA-N 310.350 1.148 10 40 DDCB CC(C)(C)OC(=O)CN(CC(N)=O)c1ccc2c(c1)OCO2 84199697 NYIAMSFCHZHGDT-UHFFFAOYSA-N 308.334 1.049 10 40 DDCB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](N=[N+]=[N-])[C@H]1O 4530714 RNDFEGLTMSTFOF-XQZGEAEESA-N 307.306 1.512 10 40 DDCB CC(=O)C(=O)c1cc(C(=O)C(C)=O)c([N+](=O)[O-])cc1[N+](=O)[O-] 3844558 VOSCQFXDJFJMBQ-UHFFFAOYSA-N 308.202 1.046 10 40 DDCB biogenic O=c1c(O)c(-c2cc(O)c(O)cc2O)oc2ccc(O)cc12 48057104 RVFIXKXGOWFZDL-UHFFFAOYSA-N 302.238 1.988 10 40 DDCB O=C1c2cc(O)c(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O 1668760 JIVANWVLNGMSOX-GJZGRUSLSA-N 304.254 1.186 10 40 DDCB biogenic COc1ccc2cccc(C=C3C(=O)NC(=S)NC3=O)c2c1 89467164 ICDVALPUHPDOBW-UHFFFAOYSA-N 312.350 1.763 10 40 DDCB COC(=O)c1ccc(/N=N\c2c(C(N)=O)cc(O)[nH]c2=O)cc1 97332979 AODGGGNBFISUOA-ZCXUNETKSA-N 316.273 1.381 10 40 DDCB CC[C@H](C)N/C=C1\C(=O)NC(=O)N(c2ccccc2C)C1=O 5686597 IYYRHAGLDHYTMM-UTEVDWOZSA-N 301.346 1.850 10 40 DDCB Cc1n[nH]c(O)c1[C@H](c1ccc(O)c(O)c1)c1c(O)n[nH]c1C 20123963 PMPJPTKUDGLYSU-UHFFFAOYSA-N 316.317 1.752 10 40 DDCB CN(Cc1c(O)ccc2ccncc12)[C@@H]1CCS(=O)(=O)C1 27170019 YBQNFOAQYCYIST-GFCCVEGCSA-N 306.387 1.559 10 40 DDCB CC(=O)NC1=NC(=O)/C(=C/c2cccc(OC(C)=O)c2)S1 408758278 IECTZKDKUXSDNP-GHXNOFRVSA-N 304.327 1.718 10 40 DDCB O=C(O)[C@H]1CCCC[C@H]1C(=O)NCCc1ccc(O)c(O)c1 19593689 YMAQKUXHRFMJPZ-NEPJUHHUSA-N 307.346 1.648 10 40 DDCB CN1CCN(/C=C2/SC(=S)N(Cc3ccco3)C2=O)CC1 20647473 DMXNVRAHMOCCRX-ZRDIBKRKSA-N 323.443 1.729 10 40 DDCB Cc1ccccc1-n1c(C)cc(C(=O)N2CCNC(=O)C2)c1C 33019815 ZZDRILUNEZRXLV-UHFFFAOYSA-N 311.385 1.975 10 40 DDCB CCn1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cn1 27938341 UNVXFHGOTVIJDS-UHFFFAOYSA-N 314.389 1.874 10 40 DDCB CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OC 998357 LJVJFEUOVCPZHD-UHFFFAOYSA-N 324.720 1.497 10 40 DDCB O=C1c2c(O)cc(O)cc2O[C@]1(O)Cc1ccc(O)c(O)c1 13311873 VCLACNNZBMRRES-OAHLLOKOSA-N 304.254 1.015 10 40 DDCB biogenic,in-vitro CCOC(=O)C1CCN(Cc2cc3c(cc2O)OCO3)CC1 6997938 MKGMRRMKBMHJAV-UHFFFAOYSA-N 307.346 1.896 10 40 DDCB CCCN(Cc1ccccc1O)C(=O)CN(C)S(C)(=O)=O 66097080 XTMZYFHTWUWLKN-UHFFFAOYSA-N 314.407 1.022 10 40 DDCB O=C1N=C(O)/C(=C\c2ccc(O)c(Br)c2)C(=O)N1 17729817 FUDIVMCRZJINQR-UHFFFAOYSA-N 311.091 1.744 10 40 DDCB COc1ccc(-n2nnnc2CNC(=O)Cc2ccccc2)cc1 16955108 FBWKRGUEVSOTOZ-UHFFFAOYSA-N 323.356 1.530 10 40 DDCB biogenic Cc1ccc(/C=C2\SC(N3CCC(C(N)=O)CC3)=NC2=O)o1 33315752 ODXNHIPQHQIOSS-WQLSENKSSA-N 319.386 1.756 10 40 DDCB CN1C(=O)NC(=O)/C(=C/N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)C1=O 1898525 GJEOSPDOTNOWGL-KKEOJTTMSA-N 305.378 1.383 10 40 DDCB CC(=O)N1CCC(NC(=O)/C=C/c2ccc(N(C)C)cc2)CC1 44088253 HXIUIBRPZPZUQB-RMKNXTFCSA-N 315.417 1.893 10 40 DDCB Cn1c(=O)c2nc(/N=N/n3ccc4ccccc43)[nH]c2n(C)c1=O 104312539 RSBINIDCPAMMCB-VHEBQXMUSA-N 323.316 1.462 10 40 DDCB Cc1cc(C(=O)NCc2ccc(N3CCOCC3)cc2)ncn1 89600831 XPQQMZYYRDJNSP-UHFFFAOYSA-N 312.373 1.552 10 40 DDCB O=C(CSc1ncnc2[nH]cnc12)c1ccc(O)c(O)c1 67135 LHIAIAJPUGTNQM-UHFFFAOYSA-N 302.315 1.739 10 40 DDCB CN(Cc1ccccc1O)C(=O)NCc1nc(C2CC2)no1 83865595 ASIFVAZJFLPILJ-UHFFFAOYSA-N 302.334 1.994 10 40 DDCB COc1cc([C@@H]2NC(=O)c3ccccc3N2C)cc(O)c1O 9118415 XBHIYIFFIBNPPM-OAHLLOKOSA-N 300.314 1.985 10 40 DDCB [N-]=[N+]=C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O 5519442 RKYMKJNKXQCFSU-UHFFFAOYSA-N 306.281 1.857 10 40 DDCB COC(=O)[C@@H]1Oc2cc(C)oc(=O)c2[C@@H]1c1ccc(O)c(O)c1 85413634 QGKDNWLKXUGODW-GXTWGEPZSA-N 318.281 1.425 10 40 DDCB CN1CCC(N(C)C(=O)[C@]23CC[C@@](C)(C(=O)C2=O)C3(C)C)CC1 101428893 UCXFEBNLXZQMTC-ROUUACIJSA-N 320.433 1.504 10 40 DDCB CC(C)CN1C[C@H](C(=O)NCc2ccc(N(C)C)cc2)CC1=O 29762016 RFESDTSJJXLVRX-OAHLLOKOSA-N 317.433 1.873 10 40 DDCB O=C1c2ccccc2C(=O)N1/N=N/N1C(=O)c2ccccc2C1=O 1582617 ZTHBQCBCHJPWRS-ISLYRVAYSA-N 320.264 1.861 10 40 DDCB CN1C(=O)C(=CNc2cccc3ncccc23)C(=O)N(C)C1=O 9060878 JNIDWVTUCNSPLC-UHFFFAOYSA-N 310.313 1.581 10 40 DDCB CCN(CC)c1ccc(N/C=C2\C(=O)NC(=O)N(C)C2=O)cc1 8738905 ZQCAYJAQHNJJMU-JLHYYAGUSA-N 316.361 1.537 10 40 DDCB COc1ccc(N2CCN(c3[nH]ncc3[N+](=O)[O-])CC2)cc1 6398253 JLUCXHFHFGFPKR-UHFFFAOYSA-N 303.322 1.653 10 40 DDCB O=C(O)CN1C(=O)/C(=C\c2ccc(O)cc2O)SC1=S 3030763 RDEJURVVMMYJNW-YCRREMRBSA-N 311.340 1.384 10 40 DDCB O=C1C(=O)[C@H](c2ccc(O)cc2O)Oc2cc(O)cc(O)c21 13828010 JUVPWBCCVAWDJF-HNNXBMFYSA-N 302.238 1.395 10 40 DDCB CN(Cc1ccc(N(C)C)cc1)C(=O)CN1CCC(O)CC1 40466211 JMTFZQKUFFLNHU-UHFFFAOYSA-N 305.422 1.168 10 40 DDCB O=C1CC[C@H](C(=O)NCc2ccc(N3CCCCC3)cc2)CN1 78710797 WTXWPMBZFGFMSV-HNNXBMFYSA-N 315.417 1.819 10 40 DDCB O=C1NC(=O)C(=CNc2nc(-c3ccccc3)cs2)C(=O)N1 44965552 QIACLIWVMHODQH-UHFFFAOYSA-N 314.326 1.472 10 40 DDCB OCCN1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 95620108 SDGUUNRSWOTADS-UHFFFAOYSA-N 321.808 1.704 10 40 DDCB Cc1n[nH]c(-c2cccnc2)c1/N=N\N1CCC(C(N)=O)CC1 16932245 XNOAZBDKNVKBQJ-MRCUWXFGSA-N 313.365 1.976 10 40 DDCB Cc1cc(CNC(=O)[C@@H](C)N2CCN(C)CC2)ccc1N(C)C 95395874 AFHWMROUNIITGP-OAHLLOKOSA-N 318.465 1.313 10 40 DDCB COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(OC)ccc1OC 408822687 SBUOHIMGAMPYIR-WQLSENKSSA-N 303.314 1.664 10 40 DDCB O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C/c1cccc(O)c1 4992960 PGKUNECLYLPQFJ-UKTHLTGXSA-N 300.314 1.797 10 40 DDCB CN1C(=O)/C(=C2/C(=O)Nc3ccc(C(=O)O)cc32)SC1=S 9310694 JJSBRWJQXLTREJ-HJWRWDBZSA-N 320.351 1.538 10 40 DDCB CCOc1cc(OC)ccc1C=C1C(=O)NC(=S)NC1=O 408870724 WNMODMLFISRVHZ-UHFFFAOYSA-N 306.343 1.008 10 40 DDCB O=C1N=C(O)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cccs1 17027878 HYZNETGXVVCRQN-MDXIRLPMSA-N 306.343 1.593 10 40 DDCB COC(=O)Cc1c(C)c2ccc(O)c(CN(C)C)c2oc1=O 490282 VEOXGAXRNAICCW-UHFFFAOYSA-N 305.330 1.584 10 40 DDCB biogenic CN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)C(=O)N(C)C1=S 59139200 KGDFDUCPQZCGHU-UHFFFAOYSA-N 305.315 1.194 10 40 DDCB CO[C@H]1O[C@H]2CO[C@H](Cc3ccccc3)O[C@H]2[C@@H](O)[C@H]1N=[N+]=[N-] 37245989 KWOXEJHAXNWXHX-UJOWSUJOSA-N 321.333 1.382 10 40 DDCB Cc1ccccc1N1C(=O)NC(=O)/C(=C\NC(C)(C)C)C1=O 408529898 KLGBPPHQOOZYQZ-PKNBQFBNSA-N 301.346 1.850 10 40 DDCB COc1cccc(N2C(=O)NC(=O)/C(=C\c3ccco3)C2=O)c1 31810 QSGLBVAGJWXHLX-UKTHLTGXSA-N 312.281 1.955 10 40 DDCB CN(C)c1ccc(CNC(=O)CCNc2ncccn2)cc1F 58413601 WBHMIYOSKHOTDH-UHFFFAOYSA-N 317.368 1.800 10 40 DDCB Cc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1[N+](=O)[O-] 408915798 YZMCBJHVFNEPKP-WEVVVXLNSA-N 305.315 1.160 10 40 DDCB CN1CCN(c2ccc(/C=C3/N=C(S)NC3=O)cc2)CC1 36032871 ORMOWGZHDHMYSF-JLHYYAGUSA-N 302.403 1.195 10 40 DDCB COc1cc(N2CCCCC2)ccc1/C=C1/NC(=O)NC1=O 409238999 YFDXPPQEGODQLI-UKTHLTGXSA-N 301.346 1.866 10 40 DDCB CN(C)c1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1 8170701 WNVLONXTDBSKOP-UHFFFAOYSA-N 311.385 1.799 10 40 DDCB CCN(CC)c1ccc(CNS(=O)(=O)c2c[nH]cn2)cc1 96413246 RFJFHGRHLRQRLD-UHFFFAOYSA-N 308.407 1.734 10 40 DDCB Cn1cccc1/C=C1\C(=O)NC(=O)N(c2cccc(F)c2)C1=O 409095457 HORBLHIJLUOJHP-UKTHLTGXSA-N 313.288 1.831 10 40 DDCB COCCn1cc(NC(=O)NCc2cccc(OC)c2O)cn1 57881845 FHILAEQUWHMWNF-UHFFFAOYSA-N 320.349 1.565 10 40 DDCB CC1(C)COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2OC1 225369921 NUZQBCIFZRLOEM-UHFFFAOYSA-N 316.313 1.233 10 40 DDCB COc1ccc(N2CCCN(C(=O)c3cn[nH]n3)CC2)cc1 65551870 RNJPANDRXOQEFT-UHFFFAOYSA-N 301.350 1.166 10 40 DDCB COc1ccccc1/C=C1\SC(N2CCN(C)CC2)=NC1=O 19707925 JQCXMOYZTWDLBV-KAMYIIQDSA-N 317.414 1.913 10 40 DDCB O=S1(=O)CC[C@H](NCc2ccc(N3CCCCC3)cc2)C1 12545561 KHHLNEFGIQKWKX-HNNXBMFYSA-N 308.447 1.954 10 40 DDCB COc1ccc(O)c([C@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)c1 373423 LIPYFDFRQRCJGS-CQSZACIVSA-N 320.345 1.980 10 40 DDCB COCc1cc(CC2(NCc3ccccc3O)COC2)no1 67897990 QAPJPMSVQAMEHD-UHFFFAOYSA-N 304.346 1.628 10 40 DDCB biogenic,in-vitro COc1ccc(CNC[C@H]2CCCO2)cc1CN1CCOCC1 13736041 IHMBPUQTSMTIKZ-QGZVFWFLSA-N 320.433 1.796 10 40 DDCB CN1CCN(C(=O)/C=C/c2ccc(N(C)C)cc2)C(C)(C)C1=O 84668176 BIYKWFOBDXSOIV-DHZHZOJOSA-N 315.417 1.845 10 40 DDCB O=C(Cn1ccnc1)N(Cc1ccccc1O)C[C@H]1CCCO1 95434353 PNZMXGCZZQBNSO-OAHLLOKOSA-N 315.373 1.797 10 40 DDCB Cn1c(=O)n(C)c2cc(C=C3C(=O)OC(C)(C)OC3=O)ccc21 96193202 WODSWYPCWDABMB-UHFFFAOYSA-N 316.313 1.097 10 40 DDCB Cn1cccc1/C=C1\C(=O)NC(=O)N(Cc2ccccc2)C1=O 12436936 NDLGXFLRQWAXEY-GXDHUFHOSA-N 309.325 1.687 10 40 DDCB Nc1nonc1/N=N/N(Cc1ccccc1F)c1nonc1N 59520323 DRYFBGPLSXZZJR-HMMYKYKNSA-N 319.260 1.462 10 40 DDCB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C1\C(=O)NC(=O)N=C1O 16607588 RSNVYHVYDVQQKT-SNVBAGLBSA-N 312.285 1.158 10 40 DDCB CN(C)Cc1cc(CC2(NCc3ccccc3O)COC2)no1 67897815 FLWSAIAXYPNMMD-UHFFFAOYSA-N 317.389 1.543 10 40 DDCB biogenic,in-vitro Cc1cc(N2CCOCC2)ccc1/C=C1/NC(=S)NC1=O 409106355 LNKGAOMAORQNTI-UKTHLTGXSA-N 303.387 1.177 10 40 DDCB CNC(=O)CN1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S 4839234 IJBUJSJYUUOURB-YRNVUSSQSA-N 322.411 1.642 10 40 DDCB CC1OCC([N+](=O)[O-])(/[N+]([O-])=N/c2ccccc2[N+](=O)[O-])CO1 19330070 VCDFBOAZZJSCGS-OWBHPGMISA-N 312.238 1.555 10 40 DDCB Nc1nc(=S)n(N)c(N)c1/N=N/c1ccc([N+](=O)[O-])cc1 68602452 JDUYWLJHTZKFHR-FOCLMDBBSA-N 306.311 1.814 10 40 DDCB NC(=O)NC(=O)CN1CCCc2cc(OC(F)(F)F)ccc21 29922926 SHBSRBGOIQIZKE-UHFFFAOYSA-N 317.267 1.533 10 40 DDCB CCC(=O)N[C@@H]1CCCN(Cc2cc([N+](=O)[O-])ccc2O)C1 69559375 PTCCLBVLUJJVCE-GFCCVEGCSA-N 307.350 1.791 10 40 DDCB NC1(NC(=O)c2cccc(Cl)c2)C(=O)c2ccccc2C1=O 226297333 VJQNBNXCOMDVIR-UHFFFAOYSA-N 314.728 1.804 10 40 DDCB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\O 101123234 VFHALGNWFDGIHT-YVMONPNESA-N 311.091 1.474 10 40 DDCB CN(C)CCCNC(=O)/C=C/c1ccc(N2CCOCC2)cc1 72285158 QHTJMDAYCMRBOE-RMKNXTFCSA-N 317.433 1.604 10 40 DDCB O=C1NC(=S)N(C2CC2)C(=O)/C1=C\Nc1ccccc1F 5819090 WBBZDCHILBSCEI-CLFYSBASSA-N 305.334 1.527 10 40 DDCB COc1ccnc(NCc2ccc(N3CCOCC3)cc2)n1 53583188 GISSSAIFBVDTGC-UHFFFAOYSA-N 300.362 1.934 10 40 DDCB Cc1nccc(CNC(=O)NCc2ccc(N(C)C)c(F)c2)n1 69722330 ZLCVEKWUUSTFDZ-UHFFFAOYSA-N 317.368 1.990 10 40 DDCB Cc1nc(C)c(CCC(=O)N(C)Cc2ccccc2O)c(=O)[nH]1 77258320 LIYZIVGQTKWOGG-UHFFFAOYSA-N 315.373 1.684 10 40 DDCB C[C@H]1CN(Cc2cc(=O)oc3c(O)c(O)ccc23)C[C@@H](C)O1 13758875 IRZYHJQJHXQGIL-AOOOYVTPSA-N 305.330 1.813 10 40 DDCB biogenic CCOc1cc(/C=C2\SC(NCCCO)=NC2=O)ccc1O 256055470 IALLDJSQMAIAQE-LCYFTJDESA-N 322.386 1.733 10 40 DDCB O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/NC1CC1 101106228 GBJJYLKYLRCDSW-UKTHLTGXSA-N 317.320 1.083 10 40 DDCB CC1=NN(C(N)=S)C(=O)[C@H]1/N=N/c1ccc([N+](=O)[O-])cc1 100525380 VXFLTQWWAQTHRZ-IIAYEXGSSA-N 306.307 1.509 10 40 DDCB COc1cc(/C=C2\SC(=S)N(CCO)C2=O)ccc1O 16904864 AJVICDSJRFKJBG-XFFZJAGNSA-N 311.384 1.594 10 40 DDCB CN1C(=O)/C(=C/c2cccn2-c2ccccc2)C(=O)NC1=S 5879182 XVZLLUIBPNPJJW-JLHYYAGUSA-N 311.366 1.734 10 40 DDCB C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)/C=C/c1ccnn1C 195567814 MWDJMLDQHPSWRX-MALLOTDXSA-N 301.346 1.592 10 40 DDCB COCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1O 4159229 GCXROWYXEWRBQA-CYBMUJFWSA-N 306.318 1.210 10 40 DDCB O=C1c2ccccc2C(=O)c2c(OCCOCCO)cccc21 5460290 VPNNMUNVZCJJLA-UHFFFAOYSA-N 312.321 1.850 10 40 DDCB COc1cccc(OC)c1C(=O)NN1C(=O)CSC1=S 36611922 OWHMHRYMBUCPBQ-UHFFFAOYSA-N 312.372 1.209 10 40 DDCB CCCCOC[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 23118548 BKJQPJCOVKZTAR-KRWDZBQOSA-N 322.449 1.995 10 40 DDCB N=C(N)NS(=O)(=O)c1ccc(/N=N/c2ncccc2O)cc1 4972364 QLKHWWQMVFSZBI-WUKNDPDISA-N 320.334 1.374 10 40 DDCB CCOc1ccc(/C=C2\C(=O)NC(=S)N(CC)C2=O)cc1 409392331 PAJMGLFYCBMHFS-FMIVXFBMSA-N 304.371 1.732 10 40 DDCB CC1=NC(=S)N(N)C(=O)[C@H]1N=Nc1ccc([N+](=O)[O-])cc1 245239200 GIXJKFGFPILBKQ-VIFPVBQESA-N 306.307 1.509 10 40 DDCB CC(C)(C)N1C(=O)NC(=O)/C(=C\Nc2ccc(F)cc2)C1=O 100075462 WFMKJPURQJWYMZ-DHZHZOJOSA-N 305.309 1.998 10 40 DDCB O=C1CCC(=O)N1CN1C(=O)C(=Cc2ccco2)SC1=S 2049236288 FIYJAPRSOLFOQQ-UHFFFAOYSA-N 322.367 1.587 10 40 DDCB Nc1cccc2c1C(=O)c1cccc(S(=O)(=O)O)c1C2=O 3896777 BEQOZTJJZZOVBR-UHFFFAOYSA-N 303.295 1.291 10 40 DDCB CC[C@@H](C)N1C(=O)/C(=C/NCc2ccco2)C(=O)NC1=S 5817701 PJISXNONRCJRPB-FJUNDMEASA-N 307.375 1.295 10 40 DDCB COc1ccc(N(CC(=O)N2CCNC2=O)[C@@H](C)C2CC2)cc1 96405529 ABNWRQHWNBMRLQ-LBPRGKRZSA-N 317.389 1.852 10 40 DDCB COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccoc3)C2=O)cc1 4807372 SLHMXDCMCTYIQP-JYRVWZFOSA-N 312.281 1.955 10 40 DDCB CC[C@@H](C)S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 95472008 PFTXBKYGESGUHL-CYBMUJFWSA-N 312.435 1.946 10 40 DDCB COc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(OC)c1 101268488 GAGMCKDPZXBCNK-UHFFFAOYSA-N 307.302 1.836 10 40 DDCB COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1 307650 DYBUYWJFNJIFFR-WQLSENKSSA-N 302.286 1.897 10 40 DDCB CN(CCn1cccn1)Cc1cc(=O)oc2cc(O)c(O)cc12 97135200 KZTPEUBHLDSGDU-UHFFFAOYSA-N 315.329 1.533 10 40 DDCB Cc1cc2c(c(O)c1C(=O)O)C(=O)c1c(O)cc(O)cc1C2=O 6070262 UZOHDKGTYVTYDZ-UHFFFAOYSA-N 314.249 1.585 10 40 DDCB biogenic,in-vitro CN1/C(=C\C=C2C(=O)NC(=O)NC2=O)C(C)(C)c2ccccc21 12412610 GITNUAYFCLMUPR-LCYFTJDESA-N 311.341 1.590 10 40 DDCB CCNC(=O)NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1 55339820 SSGBANGTRDPUQS-ZDUSSCGKSA-N 304.394 1.207 10 40 DDCB COc1ccc(N2CCN(Cc3nnnn3C3CC3)CC2)cc1 40493973 YJWYOVBGYOLVNI-UHFFFAOYSA-N 314.393 1.339 10 40 DDCB COc1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1 12370953 MHBMVJNVTAPDMF-RAXLEYEMSA-N 304.371 1.998 10 40 DDCB COc1ccc(CNC(C)(C)CO)cc1CN1CCOCC1 13736009 WLBZYQOUNSPGBV-UHFFFAOYSA-N 308.422 1.388 10 40 DDCB CC(=O)NC1(NC2CCCCC2)C(=O)c2ccccc2C1=O 226298024 AJQGQARAJQDDEQ-UHFFFAOYSA-N 300.358 1.820 10 40 DDCB CCC(CC)NC(=O)CN(CCC(N)=O)c1ccc(OC)cc1 9157519 ONZNOQMAKLDQDQ-UHFFFAOYSA-N 321.421 1.682 10 40 DDCB CC[C@H](C)N1C(=O)/C(=C/NN2CCCCCC2)C(=O)NC1=S 6555287 CYDOMTUFKOSRSB-OCUQMRJBSA-N 324.450 1.293 10 40 DDCB Cc1cc(C(=O)N2CC[C@@H](C(N)=O)C2)c(C)n1-c1ccccn1 71815204 XUISHYGVLSXROE-CYBMUJFWSA-N 312.373 1.437 10 40 DDCB O=C(C[C@@H]1SC(=S)NC1=O)Nc1ccc([N+](=O)[O-])cc1 34926807 KKBQWJQKHIRNOD-QMMMGPOBSA-N 311.344 1.440 10 40 DDCB COC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(O)c(O)c1 28296233 OHMAHGWYEDIFOZ-GFCCVEGCSA-N 302.290 1.151 10 40 DDCB CC(=O)NS(=O)(=O)c1ccc(/N=N/N2CCCCC2)cc1 8989853 VTDCJMWCMFMCIX-JQIJEIRASA-N 310.379 1.996 10 40 DDCB CC[C@@H](NC[C@H]1CCCN1S(C)(=O)=O)c1ccccc1O 156893956 NZDFDMDDYLGKHF-TZMCWYRMSA-N 312.435 1.857 10 40 DDCB [N-]=[N+]=CC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 4905109 VCLRDQHWCQVRQY-OAHLLOKOSA-N 319.320 1.764 10 40 DDCB CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(O)cc1O 333015 CHQQGIYSPNMKDC-CYBMUJFWSA-N 306.318 1.631 10 40 DDCB Oc1ccc([C@@H]2Oc3c(ccc(O)c3O)[C@@H](O)[C@@H]2O)cc1O 36375222 JEUXGAUBSWADEA-XBFCOCLRSA-N 306.270 1.037 10 40 DDCB CC[C@@H](N[C@H](C)c1ccc(N2CCN(C)CC2)c(F)c1)C(N)=O 95958785 IERHUOQCERLECI-IUODEOHRSA-N 322.428 1.492 10 40 DDCB CCS(=O)(=O)Nc1ccc(NS(=O)(=O)CC)c(OC)c1 5516220 SBUNYZONDPUDBD-UHFFFAOYSA-N 322.408 1.218 10 40 DDCB CCCCOc1cccc(NC=C2C(=O)NC(=S)NC2=O)c1 17271077 ZEUQQNYEXHYXFA-UHFFFAOYSA-N 319.386 1.692 10 40 DDCB NC1=N[C@H](c2cccc([N+](=O)[O-])c2O)n2c(nc3ccccc32)N1 4741992 SMARUNXWNACHRK-ZDUSSCGKSA-N 324.300 1.937 10 40 DDCB CC(C)Oc1ccc(Cl)cc1C=C1C(=O)NC(=O)NC1=O 408814459 PNAJIHRDPBVMFI-UHFFFAOYSA-N 308.721 1.877 10 40 DDCB CC1=NC(=S)N(N)C(=O)[C@@H]1/N=N/c1ccc([N+](=O)[O-])cc1 68602309 GIXJKFGFPILBKQ-ASLCJXLESA-N 306.307 1.509 10 40 DDCB CCN1C(=O)/C(=C/C=C/c2ccc(OC)cc2)C(=O)NC1=S 409392547 QKSJHNFICKJAAU-UAWWFITHSA-N 316.382 1.898 10 40 DDCB Cc1cc(C(=O)N2CC[C@H](C(N)=O)C2)c(C)n1-c1ccccn1 71815203 XUISHYGVLSXROE-ZDUSSCGKSA-N 312.373 1.437 10 40 DDCB O=C1NC(=S)N=C(O)/C1=C\c1coc2ccccc2c1=O 18010117 MDMBVNUMZFKOMA-UHFFFAOYSA-N 300.295 1.548 10 40 DDCB CN(C)c1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(O)c1 35332313 WKAFSSXDQROERK-GDNBJRDFSA-N 323.352 1.920 10 40 DDCB COc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1[N+](=O)[O-] 96193716 OHJHVYNGNJIRIH-UHFFFAOYSA-N 319.273 1.037 10 40 DDCB COc1ccc(N2CCCN(C(=O)c3cnn(C)c3)CC2)cc1 55877803 BRZDRXKMPSZESA-UHFFFAOYSA-N 314.389 1.781 10 40 DDCB NC(=O)[C@@H]1CCCN(c2ccc(CNc3ncccn3)cc2)C1 48253960 ZCAIBHOXIIYFTM-CQSZACIVSA-N 311.389 1.790 10 40 DDCB CCCN1C(=O)/C(=C\Nc2ccc(OC)cc2)C(=O)NC1=S 102909301 NYTVJCVZEAFBPC-XFXZXTDPSA-N 319.386 1.644 10 40 DDCB Cc1cc(N/C=C2\C(=O)NC(=O)N(C)C2=O)cc([N+](=O)[O-])c1C 408531612 KXSJIAYCWBCDJW-UXBLZVDNSA-N 318.289 1.216 10 40 DDCB COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1[N+](=O)[O-] 96193205 KRVDTCCFOUTRFQ-UHFFFAOYSA-N 307.258 1.823 10 40 DDCB COc1ccc(N2N=C(C)/C(=C(\C)NCCCO)C2=O)cc1 100422731 HRWYCFOZQNGZMP-PTNGSMBKSA-N 303.362 1.664 10 40 DDCB COc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1C(=O)O 226856765 VLCTZBQOQOWOBX-UHFFFAOYSA-N 323.326 1.900 10 40 DDCB Cc1ccccc1N/N=N/c1nc2c([nH]1)c(=O)n(C)c(=O)n2C 100717706 BOMYWMDOWZRKKI-UHFFFAOYSA-N 313.321 1.380 10 40 DDCB CCOC(=O)c1cnn2c(O)cc(CN3CCCCC3)nc12 40536476 GUINJQRIEVHBAX-UHFFFAOYSA-N 304.350 1.598 10 40 DDCB Cc1cc(C(=O)NC(C)(C)C(N)=O)c(C)n1-c1ccccn1 65467596 SNXNLKYFEIRNLU-UHFFFAOYSA-N 300.362 1.483 10 40 DDCB CN1C(=O)C(=Cc2cc(Cl)c3c(c2)OCO3)C(=O)N(C)C1=O 20621014 NCYZNBBFRSVCFO-UHFFFAOYSA-N 322.704 1.503 10 40 DDCB CN1CCO[C@H](CNCc2ccc(N3CCOCC3)c(F)c2)C1 69347467 GJQPXDQCZPCROX-OAHLLOKOSA-N 323.412 1.083 10 40 DDCB COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc([N+](=O)[O-])ccc1O 34651271 GXIRWCBVFMZUJA-NSHDSACASA-N 307.262 1.101 10 40 DDCB O=S(=O)(c1cccc2nonc12)N1CCc2ccccc21 374470 JQFZOMVFIAZZCQ-UHFFFAOYSA-N 301.327 1.974 10 40 DDCB COC(=O)c1sccc1N/C=C1\C(=O)NN=C1C(F)(F)F 100278030 XNGLNPXDSRXINB-PLNGDYQASA-N 319.264 1.879 10 40 DDCB CC(=O)N1C[C@@H]2CN(Cc3ccccc3O)CCN2C(C)(C)C1 253402984 PFZGXIAHSMXWGP-INIZCTEOSA-N 317.433 1.519 10 40 DDCB biogenic,in-vitro COc1ccc(N2CCN(c3cc(OC)ncn3)CC2)cc1 120429249 JRVKSVZGHHIHNZ-UHFFFAOYSA-N 300.362 1.820 10 40 DDCB O=C1NC(=S)N(CCc2ccccc2)C(=O)/C1=C/NC1CC1 5626360 BEYSQDJACFONMB-JLHYYAGUSA-N 315.398 1.108 10 40 DDCB CSc1nc2n(n1)[C@H](c1ccccc1O)C=C(C(=O)O)N2 102334249 MDKGWODZQOTFAX-VIFPVBQESA-N 304.331 1.689 10 40 DDCB Nc1ccc(CN(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1 575423173 YTHLFYNLUBIHGH-HOTGVXAUSA-N 324.446 1.437 10 40 DDCB O=C1CCC(=O)N1CN1C(=O)/C(=C/c2ccco2)SC1=S 3843281 FIYJAPRSOLFOQQ-TWGQIWQCSA-N 322.367 1.587 10 40 DDCB COc1ccc(Cl)cc1/C=C1\C(=O)NC(=S)N(C)C1=O 408912428 GEIUEDKJQYIQKB-RMKNXTFCSA-N 310.762 1.605 10 40 DDCB CCN1C[C@H](C(=O)NCc2ccc3c(c2)CCCN3C)CC1=O 58769584 NUIVYXDWJMBGNU-OAHLLOKOSA-N 315.417 1.554 10 40 DDCB Cc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(C)n1C(C)C 408588965 CKWCXIPEVDEKLL-WUXMJOGZSA-N 305.334 1.663 10 40 DDCB CCCCOc1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1 17270931 GAJRHEAGQSBZCS-UHFFFAOYSA-N 319.386 1.692 10 40 DDCB Nc1ccc(OCC[n+]2ccc(CCS(=O)(=O)O)cc2)cc1 3040223 YMWHKPBJMGTTAH-UHFFFAOYSA-O 323.394 1.066 10 40 DDCB COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cccc(OC)c1O 408894528 RBBUYBNSQFBOMV-FLIBITNWSA-N 303.314 1.703 10 40 DDCB O=C1COC(c2ccccc2O)=NN1CCCN1CCCC1 2026603 IZZNABZGGIDDSD-UHFFFAOYSA-N 303.362 1.399 10 40 DDCB in-vitro COCCCN/C=C1\C(=O)NC(=O)N(c2cccc(C)c2)C1=O 100466056 LOIOGQDDIXCRIF-JLHYYAGUSA-N 317.345 1.088 10 40 DDCB COc1cccc(/C=C2/SC(N3CCOCC3)=NC2=O)c1 233926 ROBWKQLHJQDOPJ-JLHYYAGUSA-N 304.371 1.998 10 40 DDCB CCN1CCN(c2c([N+](=O)[O-])cc(OC)cc2[N+](=O)[O-])CC1 45886703 GBIITASIIPGVNL-UHFFFAOYSA-N 310.310 1.654 10 40 DDCB CC[C@H](NC[C@H]1CCCN1S(C)(=O)=O)c1ccccc1O 156893816 NZDFDMDDYLGKHF-OCCSQVGLSA-N 312.435 1.857 10 40 DDCB COc1ccc(N2CCN(C(=O)c3ccc[nH]c3=O)CC2)cc1 51319554 VGPIRSPDFWKIAR-UHFFFAOYSA-N 313.357 1.346 10 40 DDCB CCOC(=O)N[C@H]1CCCN(Cc2cc3c(cc2O)OCO3)C1 54517772 QJWQCMDINLDWPG-LBPRGKRZSA-N 322.361 1.831 10 40 DDCB O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccncc1 408813791 DRKVCFDTDVGHBX-JLHYYAGUSA-N 309.350 1.913 10 40 DDCB COC(=O)C[C@@H](c1ccc(O)c(O)c1)c1c(O)cc(C)[nH]c1=O 72405436 BQFCVBWUMDXOSI-JTQLQIEISA-N 319.313 1.495 10 40 DDCB CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\NC(=N)N[N+](=O)[O-] 101346801 KYHSJBNMUVTMJR-POHAHGRESA-N 322.712 1.252 10 40 DDCB COc1ccc(N2CCN(C(=O)[C@H](C)n3cncn3)CC2)cc1 45171910 HRDJPDZJGGVUTH-ZDUSSCGKSA-N 315.377 1.197 10 40 DDCB O=C1NC(=S)N(C2CC2)C(=O)/C1=C/NCCc1ccccc1 6565700 WVMWMGZTGYTZNS-JLHYYAGUSA-N 315.398 1.108 10 40 DDCB CC(=O)c1cc(F)cc(CN2C[C@@H](C(N)=O)CC[C@H]2C)c1O 72273204 VJLYVKBLTLQGRI-KOLCDFICSA-N 308.353 1.820 10 40 DDCB CCOc1ccccc1/C=C1\C(=O)NC(=S)N(CC)C1=O 409391181 HQLJSDYOYXEPIL-PKNBQFBNSA-N 304.371 1.732 10 40 DDCB O=C1c2cc(CO)cc(O)c2C(=O)c2c1cc(O)c(Cl)c2O 13386732 GPTPSPAFUZTDEG-UHFFFAOYSA-N 320.684 1.725 10 40 DDCB biogenic,in-vitro O=C1/C(=C/c2ccccn2)SC(=S)N1N1CCOCC1 17440272 JFTKTTVJOOPWDO-LUAWRHEFSA-N 307.400 1.530 10 40 DDCB COc1ccc(OC)c(NC=C2C(=O)OC(C)(C)OC2=O)c1 100247288 DIYNLIYFYDWZMS-UHFFFAOYSA-N 307.302 1.836 10 40 DDCB COc1ccc(N2CCN(C(=O)CN3CCCC3)CC2)cc1 13561942 JHJRRHIWQMKJFG-UHFFFAOYSA-N 303.406 1.440 10 40 DDCB CC1=NN(C(N)=S)C(=O)[C@H]1/N=N/c1ccccc1[N+](=O)[O-] 100525326 YODMIMLYBUSHDY-IIAYEXGSSA-N 306.307 1.509 10 40 DDCB COc1ccc(N2CCN(C(=O)c3cccnc3N)CC2)cc1 67292093 RIXLZLZWQNGTKM-UHFFFAOYSA-N 312.373 1.635 10 40 DDCB CC(C)(C)N1C(=O)NC(=O)/C(=C/Nc2ccc(F)cc2)C1=O 17945595 WFMKJPURQJWYMZ-FLIBITNWSA-N 305.309 1.998 10 40 DDCB CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(O)c(O)c1 16740740 HJYPMCVSOIWMMU-ZDUSSCGKSA-N 316.317 1.541 10 40 DDCB CCC12CN3CC(CC)(CN(C1)C3c1ccc(O)cc1O)C2O 19320190 MGGLVAWJUXHLPV-UHFFFAOYSA-N 318.417 1.895 10 40 DDCB biogenic CO[C@@H]1O[C@H]2CO[C@H](Cc3ccccc3)O[C@H]2[C@@H](O)[C@@H]1N=[N+]=[N-] 37245992 KWOXEJHAXNWXHX-GXYBRJDSSA-N 321.333 1.382 10 40 DDCB O=C(C[C@@H]1CCCO1)NCc1ccc(N2CCOCC2)cc1 54284081 AOVLEMZWMYZFHG-INIZCTEOSA-N 304.390 1.709 10 40 DDCB COc1ccc(N2CCN(C[C@@H](O)C(F)(F)F)CC2)cc1 20405138 VLHYTSOIVSKGLM-CYBMUJFWSA-N 304.312 1.740 10 40 DDCB CC1=NN(c2ccccc2)C(=O)/C1=C(/C)NN1CCN(C)CC1 112108964 QUADOTUFXCAKRG-SSZFMOIBSA-N 313.405 1.435 10 40 DDCB CN(C)c1ccc(CNC(=O)c2n[nH]c(=O)c3ccccc23)cc1 8134326 PVWSDDHPVRKVTA-UHFFFAOYSA-N 322.368 1.919 10 40 DDCB CCN1C(=O)/C(=C/N[C@@H]2CCC[C@@H](C)[C@@H]2C)C(=O)NC1=S 20463284 XBVBDIQWIYUKSX-FEWXQOISSA-N 309.435 1.548 10 40 DDCB O=C(Cn1ccccc1=O)NCc1ccc(N2CCCC2)cc1 32914706 XNDLBACPZZFATR-UHFFFAOYSA-N 311.385 1.765 10 40 DDCB O=C1N=C(O)/C(=C/NN2CCCCC2)C(=O)N1Cc1ccco1 9233680 LNDLUEIJJFUBFH-XFXZXTDPSA-N 318.333 1.573 10 40 DDCB COc1ccc(N2CCN(C(=O)[C@@H]3CCCCN3)CC2)cc1 67172485 MERYXGFDIZMVMX-INIZCTEOSA-N 303.406 1.486 10 40 DDCB COc1ccc(N2CCN(c3ccc4nnc(C)n4n3)CC2)cc1 20861326 RENKJGLCFMDRCO-UHFFFAOYSA-N 324.388 1.768 10 40 DDCB CCCCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 143280279 ASIOXTGOFQBYTR-UHFFFAOYSA-N 304.371 1.780 10 40 DDCB COc1ccc(Cl)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O 5175594 GHRZGRMPLZJPIL-UHFFFAOYSA-N 308.721 1.782 10 40 DDCB Oc1ccc(Br)cc1CN[C@H]1CCc2ncnn2C1 105906231 REGDVALIDXZWNQ-NSHDSACASA-N 323.194 1.851 10 40 DDCB COc1cc(/C=C2/SC(=S)NC2=O)cc([N+](=O)[O-])c1O 13476727 OFNYZMRIPRDMHD-XBXARRHUSA-N 312.328 1.798 10 40 DDCB O=C1NC(=O)[C@H]2[C@H]1[C@H](c1ccccc1O)NN2Cc1ccccc1 19169307 XWWDULAZVUSVEO-OWCLPIDISA-N 323.352 1.095 10 40 DDCB [N-]=[N+]=NCCOCCOCCOCCOc1cccnc1F 1857794459 HZXOOAKGEHCHTD-UHFFFAOYSA-N 314.317 1.960 10 40 DDCB CCOC(=O)c1ccc(/N=N\c2c(N)nc(N)nc2O)cc1 104035132 BJWFKULFMZTLGL-HNENSFHCSA-N 302.294 1.939 10 40 DDCB O=C1NC(=O)C(=CNc2cc(Cl)cc(Cl)c2)C(=O)N1 4339025 DBATXQKRGJNRMG-UHFFFAOYSA-N 300.101 1.655 10 40 DDCB COc1ccc(S(=O)(=O)Nc2ccc(O)cc2C(C)=O)cn1 390834614 IHLOFABELVAXIM-UHFFFAOYSA-N 322.342 1.799 10 40 DDCB O=C(O)CN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S 2326490 QEXBRHZJLFKPDC-UITAMQMPSA-N 319.367 1.849 10 40 DDCB O=C(O)[C@H]1CN[C@H](c2cc(Br)ccc2O)S1 5630857 XCCXTQUCIOYLPS-BDAKNGLRSA-N 304.165 1.943 10 40 DDCB CCC([C@@H]1SC(=S)NC1=O)[C@@H]1SC(=S)NC1=O 5781350 JIUJMLDDJZMUKF-WHFBIAKZSA-N 306.459 1.046 10 40 DDCB COc1ccc(O)c([C@@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)c1 373432 LIPYFDFRQRCJGS-AWEZNQCLSA-N 320.345 1.980 10 40 DDCB CCOc1ccccc1NC(=O)C[C@@H]1SC(=S)NC1=O 34926861 YSPBUDUXJZAIFF-JTQLQIEISA-N 310.400 1.930 10 40 DDCB CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C/NC(C)=S 104304283 PRQFUOUPQRAPDA-FMIVXFBMSA-N 317.370 1.773 10 40 DDCB O=C1NC(=O)C(=Cc2ccc(Sc3ccccn3)o2)C(=O)N1 13208284 QOMFGBQWZXFPIR-UHFFFAOYSA-N 315.310 1.575 10 40 DDCB O=C1NC(=S)N(C2CC2)C(=O)/C1=C\NCCc1ccccc1 101035094 WVMWMGZTGYTZNS-RAXLEYEMSA-N 315.398 1.108 10 40 DDCB CN(C)c1ccc(CNCCCSc2nnnn2C)cc1 4973810 PTXIARYILAHBOD-UHFFFAOYSA-N 306.439 1.548 10 40 DDCB CN1CCN(c2ccc(CNC(=O)c3cccnc3)cc2)CC1 49740656 XEYMMMAFYILHRB-UHFFFAOYSA-N 310.401 1.763 10 40 DDCB CC(=O)N1CC[C@]2(C(=O)NCc3ccc(N(C)C)cc3)C[C@H]2C1 104845480 ORWKXLMLHTVGDU-YJBOKZPZSA-N 315.417 1.627 10 40 DDCB CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCc1cccnc1)C(=O)C2=O 6910168 OHHHPAAKKORGPE-SJORKVTESA-N 300.358 1.662 10 40 DDCB O=C1NC(=S)NC(=O)C1=Cc1cc(Cl)cc(Cl)c1O 299839173 QMSWBQJNRTWOMB-UHFFFAOYSA-N 317.153 1.613 10 40 DDCB O=C(O)[C@@H]1CS[C@H](c2cc(Br)ccc2O)N1 40043 YWRRCPQGGUVNQC-IONNQARKSA-N 304.165 1.943 10 40 DDCB COc1ccc(N2CCN(C(=O)[C@H]3CCCCN3)CC2)cc1 67172486 MERYXGFDIZMVMX-MRXNPFEDSA-N 303.406 1.486 10 40 DDCB COC(=O)/C=C/c1ccc(N(CCO)CC2CC2)c([N+](=O)[O-])c1 83884268 KSLAKDDOZOOQRL-FNORWQNLSA-N 320.345 1.990 10 40 DDCB CCN1C(=O)/C(=C/c2ccc(N(CC)CC)o2)C(=O)NC1=S 409389949 BDTWMLXHHCKCJN-PKNBQFBNSA-N 321.402 1.772 10 40 DDCB Cc1cc(O)c(CN2CCC[C@H](NS(C)(=O)=O)C2)cc1C 54468701 FIMHKSNCKUDQMP-AWEZNQCLSA-N 312.435 1.523 10 40 DDCB Cc1ccccc1N1C(=O)/C(=C\NC2CC2)C(=O)N=C1S 103224240 VTKGCPYZZHSAHG-FLIBITNWSA-N 301.371 1.790 10 40 DDCB CN1C(=O)C(=CN[C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C(=O)N(C)C1=O 20502659 LSUJECYWAUCMSF-QAGHZCBJSA-N 319.405 1.725 10 40 DDCB O=C1NC(=O)/C(=C\c2ccc(N3CCOCC3)c(F)c2)S1 409149152 YDWZCFDWYDXQSQ-XYOKQWHBSA-N 308.334 1.986 10 40 DDCB COc1ccc(N2CCN(C[C@@H](O)COC(C)C)CC2)cc1 23633590 ULBVRULXRVXZRJ-MRXNPFEDSA-N 308.422 1.603 10 40 DDCB Nc1ccc(O)c2c1C(=O)c1c(O)cc(Cl)c(N)c1C2=O 5420589 SIRMWLMEYFPGAD-UHFFFAOYSA-N 304.689 1.691 10 40 DDCB aggregator COc1ccc(N2CCN(C(=O)CNC3CCCC3)CC2)cc1 4926809 HSIQOVWBCXTVPX-UHFFFAOYSA-N 317.433 1.876 10 40 DDCB CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(N)=O 6973086 REWBTMGUNGDDLG-UHFFFAOYSA-N 319.386 1.919 10 40 DDCB O=C1/C(=C\c2ccncc2)SC(=S)N1N1CCOCC1 13161602 PPMHZCJITGOGQO-PKNBQFBNSA-N 307.400 1.530 10 40 DDCB C[C@H](N/C=C1/C(=O)NC(=S)N(C2CC2)C1=O)c1ccccc1 20330992 YREKWSCGOZYAQQ-AVMBBCFPSA-N 315.398 1.627 10 40 DDCB COc1ccc(N2CCN(CC(=O)NC(C)(C)C)CC2)cc1 39561413 CMGZCXHZVUCREE-UHFFFAOYSA-N 305.422 1.732 10 40 DDCB CCCCNC(=O)NCc1ccc(N2CCNC(=O)C2)c(F)c1 95959259 UTUARELJVMEROL-UHFFFAOYSA-N 322.384 1.361 10 40 DDCB Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c(C)n1C 409392377 LTTBWSVVNQEYIC-NTEUORMPSA-N 324.340 1.703 10 40 DDCB COc1cc(/C=C2/C(=O)NC(=O)N=C2O)cc(OC)c1OC 3157611 NILAHWJMFWKLKH-UHFFFAOYSA-N 306.274 1.302 10 40 DDCB C[C@H](CCc1ccccc1)NC=C1C(=O)NC(=S)NC1=O 6908566 LRDLCFHYOMQGDJ-SNVBAGLBSA-N 303.387 1.012 10 40 DDCB O=C(NCc1ccc(N2CCC(CO)CC2)cc1)NC1CC1 55328997 OPHUZEFNJYSXGP-UHFFFAOYSA-N 303.406 1.857 10 40 DDCB Cc1cc(CNC(=O)[C@H](C)N2CCN(C)CC2)ccc1N(C)C 95395875 AFHWMROUNIITGP-HNNXBMFYSA-N 318.465 1.313 10 40 DDCB Cc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccccn3)C2=O)cc1 6279965 ZZXIOMUVJMWROR-RAXLEYEMSA-N 322.324 1.969 10 40 DDCB CCCCNC(=O)CN(CCC(N)=O)c1ccc(OC)cc1 9157521 HZONVZWTOPHZNN-UHFFFAOYSA-N 307.394 1.293 10 40 DDCB CN1C(=O)NC(=O)/C(=C/c2cc3c(cc2Cl)OCO3)C1=O 4553285 SNLCIYHQATXFGJ-UQCOIBPSSA-N 308.677 1.160 10 40 DDCB Cc1cc2c(cc1C=C1C(=O)N(C)C(=S)N(C)C1=O)OCO2 408964066 FPOMRUNJTKHCTJ-UHFFFAOYSA-N 318.354 1.322 10 40 DDCB COc1ccc(N(CC(=O)O)CC(=O)NN2CCCCC2)cc1 34926474 NHLURRWGOSVZCN-UHFFFAOYSA-N 321.377 1.103 10 40 DDCB O=C(/C=C\c1ccc(O)c(O)c1)NCCc1ccc(O)c(O)c1 143287041 FSMGGLPUXCKRGT-UTCJRWHESA-N 315.325 1.881 10 40 DDCB CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N/c1ccc(C)c([N+](=O)[O-])c1 100525368 LCIXUCVLYXIPGI-KDGRRTAISA-N 320.334 1.817 10 40 DDCB CN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)C(=O)NC1=S 2122277 WGPJBXABJCGBAC-JLHYYAGUSA-N 315.398 1.543 10 40 DDCB CN1C(=O)/C(=C2\SC(=S)NC2=O)c2cc([N+](=O)[O-])ccc21 5319888 UUTUFGZJGWSQCB-HJWRWDBZSA-N 321.339 1.430 10 40 DDCB COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc1 4678068 WQQXNUWNHLETLC-NTEUORMPSA-N 323.308 1.757 10 40 DDCB CCOCCC(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1 71796059 NUONRIKWMVQBBQ-UHFFFAOYSA-N 324.396 1.830 10 40 DDCB CCOC(=O)CN1C(=O)/C(=C/c2ccccn2)SC1=S 1277129 TVEXMRQDSGWMAQ-YFHOEESVSA-N 308.384 1.846 10 40 DDCB CCC12CN3CC(C)(CN(C1)C3c1ccc(O)cc1O)[C@@H]2O 32123884 NWWNKZNDIIUWIG-YSURMTKTSA-N 304.390 1.505 10 40 DDCB biogenic O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/NC1CC1 5763703 LNTFJVBTDORDKN-YRNVUSSQSA-N 305.721 1.559 10 40 DDCB CN1c2ncccc2CN(Cc2ccccc2O)CC[C@H]1CO 225492848 FHJKLAPECJTZEH-INIZCTEOSA-N 313.401 1.990 10 40 DDCB biogenic,in-vitro COc1ccc(N2CCN([C@H](C)C(=O)NC(C)C)CC2)cc1 38745862 KQAUWQTVYHFQIQ-CQSZACIVSA-N 305.422 1.730 10 40 DDCB O=C(NCCc1ccc(O)c(O)c1)[C@H]1CCCC[C@H]1C(=O)O 19593683 YMAQKUXHRFMJPZ-NWDGAFQWSA-N 307.346 1.648 10 40 DDCB Oc1ccccc1CNCCNCCNCc1ccccc1O 34572331 HWBMOELHTRGVEP-UHFFFAOYSA-N 315.417 1.567 10 40 DDCB COC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O 12891216 KQQIUELKAYIHEV-UHFFFAOYSA-N 324.288 1.792 10 40 DDCB O=C1NC(=O)C(=Cc2ccc(-c3cccc(F)c3)o2)C(=O)N1 409009545 AWKYTAIHPIIHRN-UHFFFAOYSA-N 300.245 1.835 10 40 DDCB C[C@H]1CN2C[C@H](O)C[C@H]2CN1Cc1ccc(N2CCCC2)cc1 72324770 HBLTWNSXMOGVNU-ZYSHUDEJSA-N 315.461 1.926 10 40 DDCB CC(C)Oc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Cl 408814613 PUTFNKUBEPLUQV-UHFFFAOYSA-N 308.721 1.877 10 40 DDCB O=C(C[C@H]1SC(=S)NC1=O)Nc1ccc([N+](=O)[O-])cc1 34926806 KKBQWJQKHIRNOD-MRVPVSSYSA-N 311.344 1.440 10 40 DDCB Cc1cc(/C=C2/C(=O)NC(=O)N=C2O)c(C)n1C[C@H]1CCCO1 59109167 CDLJKZJUXXRICC-GFCCVEGCSA-N 317.345 1.874 10 40 DDCB CC[C@H](C)N1C(=O)/C(=C/NNc2ccccc2)C(=O)NC1=S 9287801 QPQYPPBJTAAHTE-LZAIMSLLSA-N 318.402 1.529 10 40 DDCB CN1C(=O)NC(=O)/C(=C\Nc2ccc3c4c(cccc24)CC3)C1=O 9397396 WZJFGXGPMUOLKE-UKTHLTGXSA-N 321.336 1.942 10 40 DDCB Cc1cc(=O)oc2ccn(CCc3ccc(O)c(O)c3)c(=O)c12 1547138491 MLAOSISTGBKYOO-UHFFFAOYSA-N 313.309 1.917 10 40 DDCB biogenic C[C@H]1C(=O)NCCN1C(=O)NCc1ccc2c(c1)CCCN2C 75606892 STLQZGMRBWJASI-LBPRGKRZSA-N 316.405 1.099 10 40 DDCB COc1ccc(N2CCN(C[C@H](O)C(F)(F)F)CC2)cc1 20405140 VLHYTSOIVSKGLM-ZDUSSCGKSA-N 304.312 1.740 10 40 DDCB Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(O)cc3)ccc21 814691 YXLPAJIBEAIQRZ-UHFFFAOYSA-N 320.326 1.638 10 40 DDCB O=C1CN(c2ccc(CNc3ccccn3)cc2F)CCN1 95396570 XXRMUDHIPSDKKK-UHFFFAOYSA-N 300.337 1.769 10 40 DDCB CN1C(=O)NC(=O)/C(=C(O)\C=C\c2ccc(N(C)C)cc2)C1=O 101409937 MJDFKYGNRWUZLC-KYMGNXKASA-N 315.329 1.286 10 40 DDCB O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NCc1ccco1 2315486 AAKSTIFLLHMADM-XYOKQWHBSA-N 315.285 1.125 10 40 DDCB Cc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc2n1C 59250357 HREQODVEEHOICX-UHFFFAOYSA-N 311.341 1.921 10 40 DDCB O=C(CNC(=O)c1ccccc1)NCCc1ccc(O)c(O)c1 2657847 BGJFCMRHUGYLKP-UHFFFAOYSA-N 314.341 1.187 10 40 DDCB CCOc1cc(/C=C2\SC(NC(C)=O)=NC2=O)ccc1O 408762897 MZXZJPSADDRHJC-GHXNOFRVSA-N 306.343 1.897 10 40 DDCB COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccco3)C2=O)cc1 5007655 WQEMNNNGMBEYDT-LCYFTJDESA-N 312.281 1.528 10 40 DDCB Cc1ccc2nc(NC=C3C(=O)NC(=S)NC3=O)sc2c1 101128827 YNALMYXMWPEGDE-UHFFFAOYSA-N 318.383 1.431 10 40 DDCB O=C1/C(=C/c2ccncc2)SC(=S)N1N1CCOCC1 13207136 PPMHZCJITGOGQO-LUAWRHEFSA-N 307.400 1.530 10 40 DDCB CC[C@H](C)S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 95472009 PFTXBKYGESGUHL-ZDUSSCGKSA-N 312.435 1.946 10 40 DDCB CS(=O)(=O)N[C@H]1CCCN(c2ccc(OC(F)F)cc2)C1 96428648 JPEMYASCRHOADJ-JTQLQIEISA-N 320.361 1.806 10 40 DDCB COc1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)cc1O 306041 ZLCFRVDMRBMHEM-UKTHLTGXSA-N 320.370 1.703 10 40 DDCB COc1ccc(Cl)cc1NC=C1C(=O)NC(=S)NC1=O 16959603 QOCHJOVPCOJBSL-UHFFFAOYSA-N 311.750 1.175 10 40 DDCB COCCCNC(=O)Cc1c(C)c2ccc(O)c(O)c2oc1=O 6623858 GJHITRJJKLXCDB-UHFFFAOYSA-N 321.329 1.208 10 40 DDCB biogenic CCOc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc(Cl)c1O 15010457 PRXCCJQIGTZSRJ-XBXARRHUSA-N 324.720 1.536 10 40 DDCB CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@H]1C[C@@H]1[N+](=O)[O-] 44966908 SBNRODCPEGSNTL-GJZGRUSLSA-N 319.361 1.147 10 40 DDCB CCN1CCc2cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)ccc21 535794 JERISUPSERJKHN-UHFFFAOYSA-N 313.357 1.503 10 40 DDCB O=C1NC(=S)NC(=O)C1=Cc1ccc(N2CCCC2)c(F)c1 409063584 CSNSYGNKVKKCQR-UHFFFAOYSA-N 319.361 1.340 10 40 DDCB Cc1n[nH]c(C(F)(F)F)c1/N=N\N1CCC(C(N)=O)CC1 16953116 TXOAGTLKMQQKTB-ZPHPHTNESA-N 304.276 1.933 10 40 DDCB CCc1ccc2nc(NC=C3C(=O)NC(=O)NC3=O)sc2c1 13999593 UOHAQAGWARYTSU-UHFFFAOYSA-N 316.342 1.521 10 40 DDCB CN1C(=O)/C(=C/c2ccccc2OCC(=O)O)SC1=S 8375508 KOOLFMQLFUZBPA-POHAHGRESA-N 309.368 1.981 10 40 DDCB COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1SC 58330080 KGOAWTSYESZQPY-UHFFFAOYSA-N 320.370 1.851 10 40 DDCB O=C1NC(=S)S/C1=C\c1ccc2c(c1[N+](=O)[O-])OCO2 3023840 SJVJWFLOGIQWQJ-CLTKARDFSA-N 310.312 1.812 10 40 DDCB COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(OC)c1O 408761373 JAMMOLHTAHGBMI-WDZFZDKYSA-N 322.342 1.516 10 40 DDCB O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2-c1ccc(F)cc1 5875233 DHCGCKTXWKHPCG-UHFFFAOYSA-N 309.256 1.420 10 40 DDCB CCOC(=O)C1=C(C)NC(=N)N[C@@H]1c1ccc(N(C)C)cc1 408732563 WYPOWDFYZBOTLV-CQSZACIVSA-N 302.378 1.758 10 40 DDCB CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@H]1C[C@H]1[N+](=O)[O-] 44966912 SBNRODCPEGSNTL-LSDHHAIUSA-N 319.361 1.147 10 40 DDCB CCOc1cc(Cl)cc(C=C2C(=O)NC(=S)NC2=O)c1 408871357 ZGTZYSQOHHVPSE-UHFFFAOYSA-N 310.762 1.653 10 40 DDCB CN1C(=O)C(=Cc2ccc(OC(F)F)cc2)C(=O)N(C)C1=O 3274861 KTBIXENQVBGPPA-UHFFFAOYSA-N 310.256 1.722 10 40 DDCB CN1CCS/C1=C/C=C1\SC(=S)N(CC(=O)O)C1=O 4013581 AMSAICQWZZDCEM-LHRDSYOJSA-N 316.429 1.335 10 40 DDCB O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ncn[nH]1 16524417 JFHZPFYKBOULTA-UHFFFAOYSA-N 318.292 1.832 10 40 DDCB C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)c1cnn2c1CCCC2 97098115 OBDRCNUAIJOIEJ-NSHDSACASA-N 315.373 1.992 10 40 DDCB C/C=C/C(=O)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1 5398298 AGZVFXRZKQPDPZ-ONEGZZNKSA-N 318.373 1.463 10 40 DDCB O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)/C1=C/NC1CC1 5818978 JXBORXIDZGQQPZ-KPKJPENVSA-N 319.361 1.205 10 40 DDCB CC(C)(COC[C@@H](O)CN=[N+]=[N-])COC[C@@H](O)CN=[N+]=[N-] 1857524246 ZMPSZIFDCZGUCJ-UWVGGRQHSA-N 302.335 1.388 10 40 DDCB O=C(O)[C@H]1CS[C@H](c2cc(Br)ccc2O)N1 3671762 YWRRCPQGGUVNQC-VXNVDRBHSA-N 304.165 1.943 10 40 DDCB O=C(NC1CC1)C1CCN(Cc2cc([N+](=O)[O-])ccc2O)CC1 69560939 MNFBNQDURYZEMM-UHFFFAOYSA-N 319.361 1.791 10 40 DDCB CN1CCS/C1=C\C=C1/SC(=S)N(CC(=O)O)C1=O 13118224 AMSAICQWZZDCEM-ZXCOBTLNSA-N 316.429 1.335 10 40 DDCB CCN(C)c1ccc(CNc2ccc3nnnn3n2)cc1F 69927678 FTRQRQSFCUXNCQ-UHFFFAOYSA-N 301.329 1.727 10 40 DDCB COc1cccc(N2C(=O)NC(=O)/C(=C/c3ccco3)C2=O)c1 13039779 QSGLBVAGJWXHLX-LCYFTJDESA-N 312.281 1.955 10 40 DDCB CN/C=C1/C(=O)NC(=S)N(c2ccc(F)c(Cl)c2)C1=O 408550738 JIEZAQNLNVBMJO-ALCCZGGFSA-N 313.741 1.330 10 40 DDCB Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@@H]2O 4096940 SBZWTSHAFILOTE-RBSFLKMASA-N 306.270 1.037 10 40 DDCB biogenic,in-man COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(OC)c([N+](=O)[O-])c1 408893790 NDVOIGDWBZAJAD-POHAHGRESA-N 318.285 1.564 10 40 DDCB COc1ccc(N2CCN(CCN3CCOCC3)CC2)cc1 41533834 RDKVSJUNCHKNEM-UHFFFAOYSA-N 305.422 1.149 10 40 DDCB COC(=O)[C@H](C)N1C(=O)/C(=C/c2cccnc2)SC1=S 1277021 MEOXVEMODSLSCU-KZSPTFSBSA-N 308.384 1.844 10 40 DDCB Cc1cccc(N2C(=O)/C(=C\NC3CC3)C(=O)N=C2S)c1 103111526 DXQRQNMLBHXKDR-WQLSENKSSA-N 301.371 1.790 10 40 DDCB COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(O)c(OC)c1 408893808 NGHMWFOYPZRNPN-XFFZJAGNSA-N 303.314 1.703 10 40 DDCB COCC(=O)NCc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1 55530387 DZTMXAGEYKCCFK-VXGBXAGGSA-N 310.369 1.702 10 40 DDCB O=C1N=C(S)N(C2CC2)C(=O)/C1=C\NCc1ccc(F)cc1 102525087 PMXONJARWXBUEZ-WQLSENKSSA-N 319.361 1.616 10 40 DDCB COC(=O)CCN1C(=O)/C(=C\c2cccnc2)SC1=S 4834575 RPTGGMMQNHEJNJ-JXMROGBWSA-N 308.384 1.846 10 40 DDCB CN(Cc1ccc(N(C)C)cc1)C(=O)CN1CSCC1=O 28324865 DWXAQCHEZMNXCU-UHFFFAOYSA-N 307.419 1.244 10 40 DDCB CN1CCC[C@@H](C(=O)NCc2ccc(N3CCOCC3)cc2)C1 216913008 QSGDDWBUVWZPRB-MRXNPFEDSA-N 317.433 1.481 10 40 DDCB CC(=O)NC1=NC(=O)/C(=C/Nc2cccc(C(=O)O)c2)S1 618255051 OJHNQTDHFWVFSV-POHAHGRESA-N 305.315 1.404 10 40 DDCB CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OC 3543669 ZKCPIVQQXBNHDF-UHFFFAOYSA-N 318.329 1.528 10 40 DDCB CC(=O)NCCCNC(=O)NCc1ccc(N2CC=CC2)cc1 101239682 IZIIEGKIPIVQSK-UHFFFAOYSA-N 316.405 1.388 10 40 DDCB Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)[C@@H]2O 419 SBZWTSHAFILOTE-KFWWJZLASA-N 306.270 1.037 10 40 DDCB in-man O=C1N[C@H](c2ccc(N3CCOCC3)c(F)c2)N2CCCC[C@@H]12 96429881 WGCMQWLBNCRWFP-HOTGVXAUSA-N 319.380 1.645 10 40 DDCB CC(C)O[C@]1(O)C(=O)c2ccccc2C(=O)[C@@]1(O)OC(C)C 36946 PIDJQGPHODKOHJ-HZPDHXFCSA-N 308.330 1.293 10 40 DDCB CN(C)c1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1[N+](=O)[O-] 59462325 LXPLKQOVUROORA-UHFFFAOYSA-N 320.301 1.880 10 40 DDCB C[C@@H]1CN(Cc2cc(=O)oc3c(O)c(O)ccc23)C[C@@H](C)O1 20358188 IRZYHJQJHXQGIL-NXEZZACHSA-N 305.330 1.813 10 40 DDCB biogenic O=C1NC(=S)NC(=O)C1=C/C=C/c1ccc([N+](=O)[O-])cc1 6512014 ASHTWBZQBQOVFH-OWOJBTEDSA-N 303.299 1.065 10 40 DDCB CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(\C)NCCO 104813248 IGBDSMOOFCHSLN-UKTHLTGXSA-N 304.306 1.173 10 40 DDCB COc1ccc(C=C2C(=O)NC(=O)NC2=O)c(OC(C)C)c1 408814795 ZQYQLXXLILUEIT-UHFFFAOYSA-N 304.302 1.232 10 40 DDCB CCN(Cc1ccc(N(C)C)cc1)C(=O)C1=NNC(=O)CC1 89969259 HEGONPWOGXYRAB-UHFFFAOYSA-N 302.378 1.367 10 40 DDCB Cc1ccc(C(=O)O)cc1NC(=O)C[C@@H]1SC(=S)NC1=O 34926893 OWTMAMOTJRVOAD-VIFPVBQESA-N 324.383 1.538 10 40 DDCB CCC12CN3CC(C)(CN(C1)C3c1ccc(O)cc1O)[C@H]2O 35585683 NWWNKZNDIIUWIG-ZKDDFBJFSA-N 304.390 1.505 10 40 DDCB biogenic COC(=O)/C=C/c1ccc(N2CCC[C@H](CO)C2)c([N+](=O)[O-])c1 29067652 JUWDLEYIBLVHQQ-IYNGYCSASA-N 320.345 1.990 10 40 DDCB NS(=O)(=O)c1ccc(N2CCC(c3ccc(O)cc3)=N2)cc1 255188529 KJPVUQNIMMRLHN-UHFFFAOYSA-N 317.370 1.654 10 40 DDCB CCN(CC)C(=O)C1CCN(C(=O)Cc2ccc(N)cc2)CC1 153752082 ZRSZTZHDJIZKNW-UHFFFAOYSA-N 317.433 1.918 10 40 DDCB O=C(NCc1ccc(N2CCSCC2)cc1)c1nc[nH]n1 95430621 PDDSQCDILDABBQ-UHFFFAOYSA-N 303.391 1.288 10 40 DDCB COc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1Cl 4704636 VTCPTKVZWIARCW-UHFFFAOYSA-N 315.112 1.751 10 40 DDCB NC(=O)C1CCN(C2=NC(=O)/C(=C/c3cccs3)S2)CC1 2811674 SPZKITPTNYGRTJ-FLIBITNWSA-N 321.427 1.916 10 40 DDCB CCN(CC)c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 3148913 JJKWSELBRJSEBQ-UHFFFAOYSA-N 315.373 1.967 10 40 DDCB O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\NC1CCCCC1 109173315 QXNOAYWBFYDVRK-LCYFTJDESA-N 317.345 1.664 10 40 DDCB COc1ccc(N2CCCN(C(=O)[C@@H]3COCCO3)CC2)cc1 55878388 NNFSTUDUSBSOKX-INIZCTEOSA-N 320.389 1.149 10 40 DDCB CCN1C(=O)/C(=C/N[C@@H]2CCC[C@H](C)[C@@H]2C)C(=O)NC1=S 20463291 XBVBDIQWIYUKSX-PFQBZLGRSA-N 309.435 1.548 10 40 DDCB COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Cl)c1O 997092 LIEZXILOGIHVFW-UHFFFAOYSA-N 324.720 1.488 10 40 DDCB Cn1nnnc1-c1cccc(NC(=O)NCc2ccccc2O)c1 58247737 BMVKEZGWQCKPSW-UHFFFAOYSA-N 324.344 1.904 10 40 DDCB CS(=O)(=O)N1CCN(Cc2c(O)ccc3ccncc23)CC1 12880458 BQLPJBWGNXTQSH-UHFFFAOYSA-N 321.402 1.018 10 40 DDCB CCN(CC)c1ccc(C=C2C(=O)NC(=S)NC2=O)c(O)c1 6493416 BXFXYYXETYKQHF-UHFFFAOYSA-N 319.386 1.153 10 40 DDCB CCCCN1C(=O)NC(=O)/C(=C\Nc2cccc(N)c2)C1=O 5836053 ONPPPTSXLQGJGW-FMIVXFBMSA-N 302.334 1.443 10 40 DDCB CCC12CN3CC(C)(CN(C1)C3c1ccc(O)cc1O)C2=O 19323675 PHSSEKVNKXUFPP-UHFFFAOYSA-N 302.374 1.713 10 40 DDCB biogenic O=C(O)CN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S 966924 LJHBZLNAIVJDIT-ONNFQVAWSA-N 323.351 1.701 10 40 DDCB CN1C(=O)[C@H]([C@H]2Sc3ccccc3NC2=O)SC1=S 1567371 MZRIIXRDUANGLU-BDAKNGLRSA-N 310.425 1.958 10 40 DDCB CCCCNC(=O)CN1CCN(c2ccc(OC)cc2)CC1 57548007 PQLFBDLLNYQMQY-UHFFFAOYSA-N 305.422 1.734 10 40 DDCB COc1cc([C@@H]2Oc3cc(O)ccc3C(=O)C2=O)ccc1O 604220396 VMCLHFBSEQCBRH-INIZCTEOSA-N 300.266 1.992 10 40 DDCB in-vitro CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc(OC)ccc1O 506403 YFANCJRPLJMUSZ-AWEZNQCLSA-N 320.345 1.934 10 40 DDCB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2C(=O)[C@H]1N=[N+]=[N-] 104222494 IBENCMCAEHXXCP-QLPDKGEUSA-N 305.290 1.720 10 40 DDCB CC1=NN(c2ccccc2)C(=O)/C1=C\NC(=S)C(N)=S 104304704 AAVWMMYXMRRYCY-YFHOEESVSA-N 304.400 1.496 10 40 DDCB COc1ccc(N2C(=O)NC(=O)/C(=C/NC(C)(C)C)C2=O)cc1 408536325 WDOIPNBZTIGCSX-XFXZXTDPSA-N 317.345 1.550 10 40 DDCB Cn1c(-c2ccccc2)cnc1SCC(=O)N1CCNC1=O 12547194 COZVQUIGEQOGFS-UHFFFAOYSA-N 316.386 1.731 10 40 DDCB CN1C(=O)/C(=C\c2ccc(N3CCCC3)o2)C(=O)N=C1S 9357430 SOQRMSCWRSXQKC-NTMALXAHSA-N 305.359 1.548 10 40 DDCB COCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1O 4159227 HPEGEEZKHKBUDI-CYBMUJFWSA-N 322.386 1.375 10 40 DDCB COC(=O)[C@H]1Oc2cc(C)oc(=O)c2[C@H]1c1ccc(O)c(O)c1 85413646 QGKDNWLKXUGODW-OCCSQVGLSA-N 318.281 1.425 10 40 DDCB COc1ccc(/C=C2\C(=O)N(c3nnn[nH]3)N=C2C)cc1OC 12412721 USRSKJVNNWRDGK-POHAHGRESA-N 314.305 1.023 10 40 DDCB CCOC1=NN(c2ccccc2)C(=O)/C1=C\NCC(=O)OC 100916565 YMKVYCFQDHQVHD-XFXZXTDPSA-N 303.318 1.030 10 40 DDCB CN1CCCc2cc(/C=C/C(=O)NCc3nncn3C)ccc21 58293374 UGRSOJJSOGAHMO-SOFGYWHQSA-N 311.389 1.527 10 40 DDCB Cc1cc(C(=O)NCc2ccc(N3CCOCC3)c(F)c2)no1 55522394 AQWWZUADCKSEBG-UHFFFAOYSA-N 319.336 1.889 10 40 DDCB CN1C(=O)NC(=O)/C(=C\Nc2ccc(Br)cc2)C1=O 16188888 NYQBYCYHROQQJO-RMKNXTFCSA-N 324.134 1.453 10 40 DDCB CN1C(=O)C(=Cc2c(O)ccc3ccccc23)C(=O)N(C)C1=O 3901467 XAZKZROKFZIKPZ-UHFFFAOYSA-N 310.309 1.979 10 40 DDCB O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@@H]1O 1689531 VSJCDPYIMBSOKN-CABCVRRESA-N 304.254 1.186 10 40 DDCB biogenic,in-vitro COc1cccc(C=C2C(=O)NC(=O)NC2=O)c1OC(C)C 409010021 AYWXXWSPKZENRN-UHFFFAOYSA-N 304.302 1.232 10 40 DDCB O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc(O)cc1 409373821 WMXMHVSDBABQAL-MDWZMJQESA-N 312.281 1.647 10 40 DDCB O=C(C[C@H]1SC(=S)NC1=O)Nc1ccc(C(=O)O)cc1 34926872 PAINESAMTLHMJC-MRVPVSSYSA-N 310.356 1.230 10 40 DDCB COC(=O)CN1C(=O)/C(=C/c2cc(C)n(C)c2C)N(C)C1=S 409203442 XDQRVXRCKQODLC-GHXNOFRVSA-N 321.402 1.215 10 40 DDCB Cc1ocnc1C(=O)NCc1ccc(N2CCNCC2)c(F)c1 195542848 ANDZVWNSCUPJCV-UHFFFAOYSA-N 318.352 1.462 10 40 DDCB COc1ccc(N2CCN(C(=O)c3nccnc3N)CC2)cc1 58466388 FWJHPGSAPXFWMZ-UHFFFAOYSA-N 313.361 1.030 10 40 DDCB O=C(C[C@@H]1SC(=S)NC1=O)Nc1ccc2c(c1)OCO2 34926903 UFMWMIJRZXSPPU-VIFPVBQESA-N 310.356 1.260 10 40 DDCB COCC(=O)NCc1ccc(N2C[C@H](C)O[C@@H](C)C2)c(F)c1 55530386 DZTMXAGEYKCCFK-RYUDHWBXSA-N 310.369 1.702 10 40 DDCB COCCn1c(C)cc(/C=C2\C(=O)N(C)C(=S)N=C2O)c1C 33387830 SQUWNLABMQUADQ-WQLSENKSSA-N 321.402 1.848 10 40 DDCB O=C1N=C(S)N(Cc2ccc(F)cc2)C(=O)/C1=C\NC1CC1 102543334 JXBORXIDZGQQPZ-GHXNOFRVSA-N 319.361 1.616 10 40 DDCB O=C1NN(c2ccccc2)C(=O)/C1=C1\C(=O)Nc2ccccc21 12492321 NGWCKWGDSAJDOH-YPKPFQOOSA-N 305.293 1.470 10 40 DDCB Cc1cc(CNC(=O)c2n[nH]c(C)c2[N+](=O)[O-])ccc1N(C)C 71896282 HHKIFGOLFASRKB-UHFFFAOYSA-N 317.349 1.931 10 40 DDCB CCN1C(=O)/C(=C/c2cc(C)n(CCOC)c2C)NC1=S 409128736 KTKCRWGQUPGYOS-LCYFTJDESA-N 307.419 1.829 10 40 DDCB O=C(NCc1ccc(N2CCOCC2)c(F)c1)c1ccc[nH]1 79769449 DLCUBEKSKGPWKI-UHFFFAOYSA-N 303.337 1.920 10 40 DDCB CC(C)COc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1 408914015 WZLVVSOPMRFHBQ-MDWZMJQESA-N 318.398 1.978 10 40 DDCB COC(=O)CN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S 1212951 YWBCNWKMYRDWRT-POHAHGRESA-N 309.368 1.766 10 40 DDCB CCN1C(=O)[C@@H]([C@H]2SC(=S)N(CC)C2=O)SC1=S 1627153 LSPWFIQGPMHETM-PHDIDXHHSA-N 320.486 1.484 10 40 DDCB COc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c([N+](=O)[O-])c1 100942112 FIZHGMFLGHIDNK-UHFFFAOYSA-N 322.273 1.735 10 40 DDCB CC(C)Oc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1 408908766 CZYOVLLZBRDOOJ-XYOKQWHBSA-N 304.371 1.730 10 40 DDCB CN1C(=O)C(=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N(C)C1=O 176910 JNKFXWGSRNPXPU-ONEGZZNKSA-N 305.246 1.178 10 40 DDCB CN1C(=O)NC(=O)/C(=C/Nc2ccc(Br)cc2)C1=O 110152878 NYQBYCYHROQQJO-TWGQIWQCSA-N 324.134 1.453 10 40 DDCB COCCCN/C=C1/C(=O)NC(=O)N(c2cccc(C)c2)C1=O 26521481 LOIOGQDDIXCRIF-RAXLEYEMSA-N 317.345 1.088 10 40 DDCB NC(=O)[C@H]1CCN(C(=O)NCc2ccc(N3CCCC3)cc2)C1 46941250 XZOOELVLNYMTPR-AWEZNQCLSA-N 316.405 1.304 10 40 DDCB COc1ccc(N2CCN(C(=O)c3ccnnc3C)CC2)cc1 72239339 XJFNOCUUVOJLLO-UHFFFAOYSA-N 312.373 1.756 10 40 DDCB COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1O 32109819 TXTLNLORYDHQSS-RAXLEYEMSA-N 310.309 1.862 10 40 DDCB CN1C(=O)NC(=O)/C(=C/N[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)C1=O 33849470 GJEOSPDOTNOWGL-VSHDOMIXSA-N 305.378 1.383 10 40 DDCB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1N=[N+]=[N-] 4530744 WCSBCLMCXJSBOJ-LHEWDLALSA-N 307.306 1.512 10 40 DDCB COc1cc(/C=C2/C(=O)NC(=S)N=C2O)cc(OC)c1OC 18043522 JYGYCTPQBYBIMS-UHFFFAOYSA-N 322.342 1.467 10 40 DDCB Nc1nc(N)c(/N=N/c2ccc(SCC(=O)O)cc2)c(=O)[nH]1 4878911 AYYSVBIYOZSNGC-ISLYRVAYSA-N 320.334 1.526 10 40 DDCB COc1ccc(N2CCN(c3ncnc4[nH]ncc34)CC2)cc1 11856443 GWKYUMQVUKJIPJ-UHFFFAOYSA-N 310.361 1.688 10 40 DDCB CN(C)c1ccc(/C=C/C=C2C(=O)NC(=S)NC2=O)cc1 5549590 VPYIQBMBOGWJPO-ONEGZZNKSA-N 301.371 1.223 10 40 DDCB Cc1nc(C(=O)NCc2ccc(N3CCOCC3)c(F)c2)no1 89718083 SKBFFPTYGPVDML-UHFFFAOYSA-N 320.324 1.284 10 40 DDCB CCN1C(=O)N/C(=C/c2ccc(N3CCOCC3)c(C)c2)C1=O 409247256 CVARQKIBGLJJBC-SDNWHVSQSA-N 315.373 1.744 10 40 DDCB COc1cccc(/C=C2/SC(N3CCN(C)CC3)=NC2=O)c1 13785353 CIXQZIYTNUFJGU-SDNWHVSQSA-N 317.414 1.913 10 40 DDCB CCCNC(=O)[C@@H]1CS[C@H](c2ccccc2O)N1C(C)=O 4699293 URCRGCZHIRMTPS-SWLSCSKDSA-N 308.403 1.881 10 40 DDCB COc1cccc(/C=C2\SC(N3CCN(C)CC3)=NC2=O)c1 33320412 CIXQZIYTNUFJGU-KAMYIIQDSA-N 317.414 1.913 10 40 DDCB COc1ccc(N2CCN(C(=O)c3snnc3C)CC2)cc1 7850418 CHUQKPJVTZUOLK-UHFFFAOYSA-N 318.402 1.818 10 40 DDCB COc1cc(N2CCOCC2)ccc1/C=C1/SC(=O)NC1=O 4748925 QXGWRLJIINCEOF-MDWZMJQESA-N 320.370 1.856 10 40 DDCB Cc1ccc(C(=O)O)cc1NC(=O)C[C@H]1SC(=S)NC1=O 34926892 OWTMAMOTJRVOAD-SECBINFHSA-N 324.383 1.538 10 40 DDCB N=C(N)NC[C@@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1 108318753 ZCOHEZIYDBVUDV-VIFPVBQESA-N 302.300 1.895 10 40 DDCB CCCCCCN1C(=O)NC(=O)/C(=C\NCCCN(C)C)C1=O 100782194 OUGGLVJAVGVWMO-OUKQBFOZSA-N 324.425 1.070 10 40 DDCB O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\NC1CCCC1 108060259 BWMQQDVKFWBSCC-WQLSENKSSA-N 303.318 1.274 10 40 DDCB CCCNC(=O)[C@@H](C)NC(=O)NCc1ccc(N(C)C)c(F)c1 65522501 CGVAHAPBHPOABT-LLVKDONJSA-N 324.400 1.606 10 40 DDCB Cc1cc(=O)oc2c(CN[C@H]3CCS(=O)(=O)C3)c(O)ccc12 9530418 PECNNRHIOPOHFE-JTQLQIEISA-N 323.370 1.084 10 40 DDCB O=C1N=C(O)/C(=C\c2coc3ccc(O)cc3c2=O)C(=O)N1 9014217 XUPMGKJTBJKYGZ-UHFFFAOYSA-N 300.226 1.088 10 40 DDCB CCOc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC 5336637 MCHKJSAFJWWSDG-UHFFFAOYSA-N 318.329 1.528 10 40 DDCB CCn1nccc1C(=O)N1CCN(c2ccc(OC)cc2)CC1 27938753 KJRSFPWTBALJPQ-UHFFFAOYSA-N 314.389 1.874 10 40 DDCB CCOC(=O)c1nonc1/N=N/c1nonc1C(=O)OCC 9144868 GTJRCBMGKBBDPV-VAWYXSNFSA-N 310.226 1.221 10 40 DDCB Nc1nc(=S)n(N)c(N)c1N=Nc1ccc([N+](=O)[O-])cc1 245239457 JDUYWLJHTZKFHR-UHFFFAOYSA-N 306.311 1.814 10 40 DDCB COC(=O)C1=C(C)NC(=O)/C1=C\c1cccc(OC)c1OC 68620 WTDMCNXHWZDIAL-FLIBITNWSA-N 303.314 1.664 10 40 DDCB COc1ccc(N2CCN(C(=O)c3ccc(O)nn3)CC2)cc1 4317528 CPBNKQOEMANEER-UHFFFAOYSA-N 314.345 1.153 10 40 DDCB CCOC(=O)C1=C(C)[C@H](c2ccc(N(C)C)cc2)NC(=O)N1 339997 LZYXSFWKIQCHND-CYBMUJFWSA-N 303.362 1.944 10 40 DDCB N=C(N)NS(=O)(=O)c1ccc(/N=N\c2ccc(O)nc2)cc1 104124196 UPVBKNIIAKQWMN-MSUUIHNZSA-N 320.334 1.374 10 40 DDCB CC(=O)[C@@]1(/N=N/c2ccc(S(=O)(=O)O)cc2)CCOC1=O 104123347 QYPZTMVCPYPLJE-FWJVZWRSSA-N 312.303 1.292 10 40 DDCB COc1cc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)cc(OC)c1 4271604 BRKKMJLUYZXADR-UHFFFAOYSA-N 319.317 1.050 10 40 DDCB COc1cc(O)cc2c1C(=O)c1c(O)cc(CO)cc1C2=O 5999029 SNBGJGNOQURXCI-UHFFFAOYSA-N 300.266 1.374 10 40 DDCB endogenous,in-man CCNS(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O 3893106 ALWYVOBRUCDALP-UHFFFAOYSA-N 315.350 1.760 10 40 DDCB COCCNC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O 2551914 NAYNICQWJABJGT-UHFFFAOYSA-N 313.309 1.740 10 40 DDCB O=C1C(=O)[C@@H](C(=O)c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1 104366063 LTXGUVKIICCYCN-KBPBESRZSA-N 320.300 1.706 10 40 DDCB CN1CCC(C(=O)NCc2ccc(N3CCOCC3)cc2)CC1 216922134 XCVIDLNLFZJZSR-UHFFFAOYSA-N 317.433 1.481 10 40 DDCB COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(N(C)C)cc1 194755 CDJCZFUEUPOHTA-ZDUSSCGKSA-N 305.403 1.718 10 40 DDCB CCN1C(=O)C(=Cc2ccc(O)c(OC)c2)C(=O)N(CC)C1=O 2773572 IVHSCZKFLFDDDI-UHFFFAOYSA-N 318.329 1.615 10 40 DDCB O=C(O)CN1C(=O)N/C(=C/c2ccc(N3CCCC3)cc2)C1=O 408594694 UXPZNRLNMCAHBJ-UKTHLTGXSA-N 315.329 1.264 10 40 DDCB CCN1C[C@@H](C(=O)NCc2ccc3c(c2)CCCN3C)CC1=O 69413670 NUIVYXDWJMBGNU-HNNXBMFYSA-N 315.417 1.554 10 40 DDCB Cc1c(N/C=C2\C(=O)NC(=O)N(C)C2=O)ccc([N+](=O)[O-])c1C 408527269 DDWPRGTZAUARBR-RMKNXTFCSA-N 318.289 1.216 10 40 DDCB CCCCNC1=NN=C(c2ccc(O)c(C(N)=O)c2)CS1 13004302 AWIWGZABGXSJON-UHFFFAOYSA-N 306.391 1.688 10 40 DDCB CCOCc1cc(CNC[C@H]2CN(C)CCO2)ccc1OC 69699800 MLIXNTQAXCIINN-INIZCTEOSA-N 308.422 1.652 10 40 DDCB CCOCCNC(=O)NC1CCN(c2ccc(OC)cc2)CC1 69743390 LCTLHKYUDZXXBH-UHFFFAOYSA-N 321.421 2.000 10 40 DDCB O=C1c2ccccc2C(=O)N1/N=N\N1C(=O)c2ccccc2C1=O 31771750 ZTHBQCBCHJPWRS-ZCXUNETKSA-N 320.264 1.861 10 40 DDCB COCCCN1C(=O)/C(=C\c2ccco2)C(C(=O)OC)=C1C 4169921 OUDUBJZKLFAICU-RAXLEYEMSA-N 305.330 1.989 10 40 DDCB COc1cc(/C=C2\C(=O)N(C)C(=O)N=C2O)cc([N+](=O)[O-])c1O 8743374 PCZCWXWFBSYWAE-CLTKARDFSA-N 321.245 1.241 10 40 DDCB COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1Cl 59140100 JMPHWOANXYPYPP-UHFFFAOYSA-N 324.789 1.947 10 40 DDCB [N-]=[N+]=NCCCCn1c2c(n[n+]1[O-])C(=O)c1ccccc1C2=O 96336144 OMDRHJVUYZTZNU-UHFFFAOYSA-N 312.289 1.382 10 40 DDCB Cc1ccc2nc(N/C=C3\C(=O)NC(=O)N(C)C3=O)sc2c1 408534837 RLJSCRNXZDFNNO-SOFGYWHQSA-N 316.342 1.609 10 40 DDCB CN(C)c1ccc(CNc2ncccc2S(N)(=O)=O)cc1F 79037681 QEKAEJRTPKPITJ-UHFFFAOYSA-N 324.381 1.546 10 40 DDCB COc1ccc(N2CCN([C@@H](C)C(=O)NC(C)C)CC2)cc1 38745865 KQAUWQTVYHFQIQ-AWEZNQCLSA-N 305.422 1.730 10 40 DDCB O=C(O)[C@@H]1CN[C@H](c2cc(Br)ccc2O)S1 5630860 XCCXTQUCIOYLPS-IUCAKERBSA-N 304.165 1.943 10 40 DDCB CCOc1cccc([C@@H]2SC[C@@H](C(=O)O)N2C(C)=O)c1O 5127439 OFAONAWADMHQOV-GWCFXTLKSA-N 311.359 1.838 10 40 DDCB O=C(O)[C@@H](CO)N1C(=O)/C(=C\c2cccs2)SC1=S 5374055 LQQFVIWZXPUQQQ-VKDKVYATSA-N 315.397 1.395 10 40 DDCB O=S1(=O)CC[C@@H](CNCc2ccc(N3CCOCC3)cc2)C1 48709526 DBAVHPXASOXDSI-HNNXBMFYSA-N 324.446 1.048 10 40 DDCB O=C1NC(=O)N(C[C@@H]2CCCO2)C(=O)/C1=C/c1cccs1 502221 HYZNETGXVVCRQN-FKVCUQLRSA-N 306.343 1.389 10 40 DDCB CN(C)c1ccc(CNC(=O)NCCNC(=O)C2CC2)cc1F 58209791 XMTQEENFPMPFQN-UHFFFAOYSA-N 322.384 1.217 10 40 DDCB COc1ccc(/C=C2\C(=O)NC(=O)N(C(C)(C)C)C2=O)cc1 1264709 GGXJBJMYNXXFPF-FMIVXFBMSA-N 302.330 1.956 10 40 DDCB O=C1/C(=C\c2cccnc2)SC(=S)N1N1CCOCC1 13005292 RFKXOVIBXABXDO-DHZHZOJOSA-N 307.400 1.530 10 40 DDCB O=C1NC(=O)C(=Cc2ccc(Br)s2)C(=O)N1 4602692 KPDLPSZANDQPMX-UHFFFAOYSA-N 301.121 1.260 10 40 DDCB COc1cccc([C@@H]2C=C(C(=O)O)Nc3nc(C)nn32)c1O 102334077 DCAIEHVHWARJOF-JTQLQIEISA-N 302.290 1.284 10 40 DDCB O=C1NC(=O)C(=Cc2ccc(N3CCCCCC3)cc2)C(=O)N1 13957352 AITRCHGXGDXSEJ-UHFFFAOYSA-N 313.357 1.816 10 40 DDCB Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(C)c1O 38198343 DYOHGHHUIWWJBO-UHFFFAOYSA-N 304.371 1.608 10 40 DDCB CCN1C(=O)/C(=C/N[C@H]2CCC[C@H](C)[C@@H]2C)C(=O)NC1=S 5625544 XBVBDIQWIYUKSX-ZECMXZJJSA-N 309.435 1.548 10 40 DDCB C[C@@H](O)CN1CCC(CNCc2ccc3c(c2)CCO3)CC1 69349803 APUYXTQXXHNPLZ-CQSZACIVSA-N 304.434 1.804 10 40 DDCB CCOC(=O)C1=C(C)N(N)C(=O)N[C@H]1c1ccc(N(C)C)cc1 6418262 TYDYYFTUDBEZLK-AWEZNQCLSA-N 318.377 1.530 10 40 DDCB CCN1C(=O)/C(=C/N[C@H]2CCC[C@@H](C)[C@@H]2C)C(=O)NC1=S 20463287 XBVBDIQWIYUKSX-KIVPYAKPSA-N 309.435 1.548 10 40 DDCB CC(=O)Nc1ccc(NC(=O)C[C@@H]2SC(=S)NC2=O)cc1 34926881 FPBIVTHCUNYPAX-JTQLQIEISA-N 323.399 1.490 10 40 DDCB CC(C)N1C(=O)NC(=O)/C(=C\Nc2cccc3nonc23)C1=O 9134949 JBCHXEKKOSQYNM-SOFGYWHQSA-N 315.289 1.005 10 40 DDCB CCN1C(=O)C(=CNCc2ccoc2)C(=O)N(CC)C1=S 39931860 IBYAASGRBLQEJW-UHFFFAOYSA-N 307.375 1.249 10 40 DDCB Cc1ccc(/C=C2/SC(=S)N([C@H](CO)C(=O)O)C2=O)o1 5373843 NBCCXIJGLPWTRH-SXPLAPADSA-N 313.356 1.235 10 40 DDCB O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\NN1CCCCC1 19949475 CLIDQMWVPRZRDE-QBFSEMIESA-N 314.345 1.144 10 40 DDCB CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N/c1ccccc1[N+](=O)[O-] 100525323 YODMIMLYBUSHDY-MAEIDHKBSA-N 306.307 1.509 10 40 DDCB CC[C@H](C)N1C(=O)/C(=C\Nc2cc(C)on2)C(=O)NC1=S 13548734 JNEXYUDPIAXNRX-AXDULGOBSA-N 308.363 1.321 10 40 DDCB COc1ccc(-n2nnnc2CNC(=O)c2cccs2)cc1 9570406 FNMCMLLZLOGNBA-UHFFFAOYSA-N 315.358 1.662 10 40 DDCB O=C1NC(=S)NC(=O)C1=Cc1ccc(C(F)(F)F)cc1 3141429 BERWOQQSYPTCEC-UHFFFAOYSA-N 300.261 1.620 10 40 DDCB CC(=O)c1cc(F)cc(CN2C[C@H](C(N)=O)CC[C@H]2C)c1O 72273206 VJLYVKBLTLQGRI-MWLCHTKSSA-N 308.353 1.820 10 40 DDCB CC(C)COc1ccccc1C=C1C(=O)NC(=S)NC1=O 97768 NWFRZGUZZLMAKA-UHFFFAOYSA-N 304.371 1.636 10 40 DDCB COc1cccc(N2C(=O)/C(=C/NC3CC3)C(=O)NC2=S)c1 5817963 VRWXMAANFFDEQE-XYOKQWHBSA-N 317.370 1.079 10 40 DDCB COc1ccc(N2CCCN(C(=O)Cn3cncn3)CC2)cc1 55877164 IBJHODPRMPPHGP-UHFFFAOYSA-N 315.377 1.026 10 40 DDCB O=C1/C(=C/NNc2ccccc2)C(O)=NC(=S)N1C1CC1 6927564 PKDSYIXVOISCLL-DHZHZOJOSA-N 302.359 1.733 10 40 DDCB Cc1cc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)ccc1O 95431810 YSCGLINZPVDANT-UHFFFAOYSA-N 318.354 1.996 10 40 DDCB COCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1O 4159226 HPEGEEZKHKBUDI-ZDUSSCGKSA-N 322.386 1.375 10 40 DDCB COc1cccc(-n2c(C)cc(C(=O)OCC(N)=O)c2C)c1 30856073 KTWZWDJZASMIHO-UHFFFAOYSA-N 302.330 1.745 10 40 DDCB COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(C(=O)O)cc1 108132 BAIMRTHCUUFMIM-WQLSENKSSA-N 301.298 1.687 10 40 DDCB CN1C(=O)C(=Cc2cccc3c2OCCCO3)C(=O)N(C)C1=O 48345191 GHXMUDOJZVJHFD-UHFFFAOYSA-N 316.313 1.282 10 40 DDCB CN(C)c1ccc(/C=C2\NC(=O)NC2=O)cc1Br 13471332 OINUEIDMSWTDLK-TWGQIWQCSA-N 310.151 1.695 10 40 DDCB Nc1nc(=S)n(N)c(N)c1/N=N\c1ccc([N+](=O)[O-])cc1 100643948 JDUYWLJHTZKFHR-NXVVXOECSA-N 306.311 1.814 10 40 DDCB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(OC)ccc1O 34682 VKJYVXXXLVODCP-CYBMUJFWSA-N 306.318 1.592 10 40 DDCB Cc1nn(-c2ccccc2)c(C)c1C=C1C(=O)NC(=O)NC1=O 1413594 LAGRRSIPVDGJEI-UHFFFAOYSA-N 310.313 1.239 10 40 DDCB COC(=O)CSc1sc(C(=O)OC)c(O)c1C(=O)OC 5067200 UBKIIZRINJGYIC-UHFFFAOYSA-N 320.344 1.292 10 40 DDCB CCN1C(=O)C(=Cc2cc(O)ccc2O)C(=O)N(CC)C1=S 16681449 CMDKYYIYGLDCAP-UHFFFAOYSA-N 320.370 1.477 10 40 DDCB Nc1ccc(CC(=O)N[C@@H](C(=O)O)[C@@H](O)c2ccccc2)cc1 518461 XPSLRJWOKDUUKO-CVEARBPZSA-N 314.341 1.114 10 40 DDCB biogenic COc1ccc(-n2nnnc2CNC(=O)C2CCCCC2)cc1 9570352 KPEKIJVNILQCSE-UHFFFAOYSA-N 315.377 1.867 10 40 DDCB CCN(CC)c1ccc([C@@H]2CC(=O)N=C3N=CNN32)c(OC)c1 409379663 ZKENYWBUFWGCAG-ZDUSSCGKSA-N 315.377 1.717 10 40 DDCB CCCN1C(=O)/C(=C\Nc2ccc(C)cc2)C(=O)NC1=S 6907442 XCDDRTYOWWMTSN-XFXZXTDPSA-N 303.387 1.944 10 40 DDCB O=C1NCCCC[C@@H]1NCc1ccc(N2CCOCC2)cc1 42790716 IRMGIWFUWFUEDR-INIZCTEOSA-N 303.406 1.282 10 40 DDCB CCOC(=O)C1=C(C)N(N)C(=O)N[C@@H]1c1ccc(N(C)C)cc1 6418260 TYDYYFTUDBEZLK-CQSZACIVSA-N 318.377 1.530 10 40 DDCB COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(OC)c(OC)c1 83499 VBBYZLWSWKUECJ-XFFZJAGNSA-N 303.314 1.664 10 40 DDCB CCN1C(=O)C(=Cc2cccc(O)c2)C(=O)N(CC)C1=S 16681454 VMMXMEUXCSVPFS-UHFFFAOYSA-N 304.371 1.771 10 40 DDCB CC(C)CCN1C(=O)/C(=C/N2CCN(C)CC2)SC1=S 30819359 DPEXLQHGJSTBKV-BENRWUELSA-N 313.492 1.982 10 40 DDCB COc1ccc(N2CCN(C(=O)NCc3cc[nH]n3)CC2)cc1 65574975 PJISUCJGNWYIEY-UHFFFAOYSA-N 315.377 1.450 10 40 DDCB COc1cccc(N2C(=O)/C(=C\NC3CC3)C(=O)NC2=S)c1 101035195 VRWXMAANFFDEQE-WQLSENKSSA-N 317.370 1.079 10 40 DDCB CN(C)CCN/C=C1\C(=O)N(C2CCCCCC2)C(=O)N=C1O 103100824 HHGPTDHZUIICFA-QBFSEMIESA-N 322.409 1.663 10 40 DDCB O=C1NC(=S)N/C1=C/c1ccc(N2CCOCC2)c(F)c1 4748594 YZRLVARMZXYQQP-DHZHZOJOSA-N 307.350 1.008 10 40 DDCB CC(=O)n1cnc2c1C1=S=C(c3ccccc3)C(=O)N1C=N2 1554503237 QHBWGIALDPYOHR-UHFFFAOYSA-N 310.338 1.491 10 40 DDCB CCCNC(=O)[C@@H]1CS[C@@H](c2ccccc2O)N1C(C)=O 4699295 URCRGCZHIRMTPS-WFASDCNBSA-N 308.403 1.881 10 40 DDCB Cc1cc(C)c(O)c(CN(C)Cc2c(C)[nH]c(=O)[nH]c2=O)c1 1686484 IILWNCFEQJCEGI-UHFFFAOYSA-N 303.362 1.326 10 40 DDCB Oc1cc2c(cc1CN1CCN(c3ccncc3)CC1)OCO2 23847472 IHLFDUOBIXJQDH-UHFFFAOYSA-N 313.357 1.838 10 40 DDCB in-vitro O=C(O)Cc1c(O)cc(O)cc1OC(=O)c1ccc(O)c(O)c1 14817734 YTJJRAWFHJBAMT-UHFFFAOYSA-N 320.253 1.355 10 40 DDCB biogenic,in-vitro COc1ccnc(Nc2ccc(O)c(CN3CCOCC3)c2)n1 72293272 XBVPWQDJHRXMKL-UHFFFAOYSA-N 316.361 1.767 10 40 DDCB Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O 968223 SBZWTSHAFILOTE-ILXRZTDVSA-N 306.270 1.037 10 40 DDCB in-man COC(=O)c1ccccc1NC(=O)C[C@H]1SC(=S)NC1=O 34926854 XMMRCOQIJSIOGL-SECBINFHSA-N 324.383 1.318 10 40 DDCB COc1ccc(N2CCN(c3cc(C)nc4ncnn34)CC2)cc1 3418739 IWGQRZSLQOMWOJ-UHFFFAOYSA-N 324.388 1.768 10 40 DDCB NC1=N[C@@H](c2cccc([N+](=O)[O-])c2O)n2c(nc3ccccc32)N1 4741991 SMARUNXWNACHRK-CYBMUJFWSA-N 324.300 1.937 10 40 DDCB CCn1c(C)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)c1C 5006788 UMKSPMLFAUUULU-KPKJPENVSA-N 305.334 1.191 10 40 DDCB CC(=O)N1CCN(C2=NC(=O)C(=C3CCCCC3)S2)CC1 336611 UJSHVZSCAOLPQA-UHFFFAOYSA-N 307.419 1.998 10 40 DDCB COc1ccc(/C=C/C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1 408960317 DTPKEZYSKNJCNE-SNAWJCMRSA-N 316.382 1.850 10 40 DDCB O=C1NC(=S)N(C2CC2)C(=O)/C1=C\Nc1ccc(F)cc1 101064996 XSMLFFOEXGUDSZ-XFFZJAGNSA-N 305.334 1.527 10 40 DDCB Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1C1CCCC1 4704228 LPXUQCBUWZSWAX-UHFFFAOYSA-N 301.346 1.969 10 40 DDCB Cc1cc(CNC(=O)[C@H]2CC(=O)N(C3CC3)C2)ccc1N(C)C 71896284 RFNPFANGCBQGND-AWEZNQCLSA-N 315.417 1.688 10 40 DDCB COC(=O)C1=CN(C2CC2)c2cc(F)c(F)cc2S1(=O)=O 35462703 PMCRKARPIKBPDR-UHFFFAOYSA-N 315.297 1.735 10 40 DDCB CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OC 5906404 CAHHSUBFFFZMRG-UHFFFAOYSA-N 306.343 1.008 10 40 DDCB CC(C)(C)N1C(=O)NC(=O)/C(=C/c2ccc(C(=O)O)cc2)C1=O 4860353 GLDAPOWTYAVXFV-FLIBITNWSA-N 316.313 1.645 10 40 DDCB CC(C)(C)NC1=NN=C(c2ccc(O)c(C(N)=O)c2)CS1 12910511 MQONVQFKMITPEM-UHFFFAOYSA-N 306.391 1.686 10 40 DDCB O=C(NCCNCc1ccc2c(c1)CCO2)c1ccc(O)cc1 71792628 YUVNPFSSNZWJMN-UHFFFAOYSA-N 312.369 1.847 10 40 DDCB CC1CCN(c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)CC1 409273063 PLGQEJYKTLDVJT-UHFFFAOYSA-N 319.386 1.430 10 40 DDCB O=S1(=O)CC[C@@H](NCc2ccc(N3CCCCC3)cc2)C1 12545560 KHHLNEFGIQKWKX-OAHLLOKOSA-N 308.447 1.954 10 40 DDCB NC(=O)Cn1cc(/C=C2/SC(=S)NC2=O)c2ccccc21 6896910 YEKHEVCOWBMKES-VZUCSPMQSA-N 317.395 1.615 10 40 DDCB COc1ccc(-n2nnnc2CNC(=O)Nc2ccccc2)cc1 9571341 ZFIXDAGMCTZLDN-UHFFFAOYSA-N 324.344 1.993 10 40 DDCB CN1C(=O)/C(=C\c2ccc(OCC(=O)O)cc2)SC1=S 5201135 WXBPULXVOAKYSU-UXBLZVDNSA-N 309.368 1.981 10 40 DDCB CN(C)c1ccc(CNC(=O)NCCN2CCOCC2)cc1F 58482955 WLJGIBNEEGCWNJ-UHFFFAOYSA-N 324.400 1.023 10 40 DDCB COCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1O 4159228 GCXROWYXEWRBQA-ZDUSSCGKSA-N 306.318 1.210 10 40 DDCB Nc1nc(N)c(/N=N\c2ccc(SCC(=O)O)cc2)c(=O)[nH]1 18192390 AYYSVBIYOZSNGC-ZCXUNETKSA-N 320.334 1.526 10 40 DDCB CCOC(=O)/C=C(\N)N1CCN(c2ccc(OC)cc2)CC1 100336862 RMMLIXYKKFZIQE-NTCAYCPXSA-N 305.378 1.180 10 40 DDCB COCCOc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1 48326337 DAESCEAKFUWVQD-UHFFFAOYSA-N 318.329 1.146 10 40 DDCB O=C1NC(=S)NC(=O)C1=Cc1ccc(Cl)c(Cl)c1 207258 GFJZUQFWVJRJOF-UHFFFAOYSA-N 301.154 1.908 10 40 DDCB COCCN(C)C(=O)NC1CCN(c2ccc(OC)cc2)CC1 69707797 PEFGDOHQQYVXLK-UHFFFAOYSA-N 321.421 1.952 10 40 DDCB CN(C)c1ccc(CNC(=O)CSc2nccn2C)cc1 8068249 RSZNZUVSHRSOQJ-UHFFFAOYSA-N 304.419 1.895 10 40 DDCB Cc1ccc(C(=O)NCc2ccc(N3CCNC(=O)C3)cc2)cc1 36395779 JXULOWHDYDLOOT-UHFFFAOYSA-N 323.396 1.861 10 40 DDCB O=C1NC(=O)C(=C/C=C/c2coc3ccccc3c2=O)C(=O)N1 2296918 SARBGMZDABSEEL-ONEGZZNKSA-N 310.265 1.099 10 40 DDCB Nc1ccccc1N/C=C1/C(=O)N=C(S)N(C2CC2)C1=O 102546844 YEUQVTGTHSFPDH-CLFYSBASSA-N 302.359 1.382 10 40 DDCB COc1ccc(N2CCN(CCNC(=O)C(C)(C)C)CC2)cc1 56997172 JFVFLFFULCDDHK-UHFFFAOYSA-N 319.449 1.980 10 40 DDCB CC1=NN(c2ccc3nncn3n2)C(=O)/C1=C/Nc1ccccc1 101639644 MNQXHIDZCZLPEW-UKTHLTGXSA-N 319.328 1.843 10 40 DDCB O=C1NCCCC[C@H]1NCc1ccc(N2CCOCC2)cc1 42790712 IRMGIWFUWFUEDR-MRXNPFEDSA-N 303.406 1.282 10 40 DDCB O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/Nc1cccnc1 100987041 ASWOJUNAKKBCAG-XYOKQWHBSA-N 312.285 1.249 10 40 DDCB N=C(N)NS(=O)(=O)c1ccc(/N=N\c2ncccc2O)cc1 104123790 QLKHWWQMVFSZBI-MSUUIHNZSA-N 320.334 1.374 10 40 DDCB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2C(=O)[C@H]1N=[N+]=[N-] 104222490 IBENCMCAEHXXCP-MYALOSSISA-N 305.290 1.720 10 40 DDCB CS(=O)(=O)N[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1 96428647 JPEMYASCRHOADJ-SNVBAGLBSA-N 320.361 1.806 10 40 DDCB CCCCN1C(=O)/C(=C\NN2CCCCC2)C(=O)N=C1S 6783077 VHKLVZUDBLHBSQ-KHPPLWFESA-N 310.423 1.316 10 40 DDCB O=C1CC(=O)N(C(=O)c2ccccc2)N1C(=O)c1ccccc1 105989589 VHQKTCMTRMSGFV-UHFFFAOYSA-N 308.293 1.643 10 40 DDCB CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=S)N(C)C1=O 409085622 DZJRJUQXCYKDEB-JXMROGBWSA-N 324.789 1.995 10 40 DDCB Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)nc1N1CCCC1 39402915 RZMURGLKDKVASG-WOPDTQHZSA-N 320.353 1.111 10 40 DDCB CCOCc1cc(CNC[C@@H]2CN(C)CCO2)ccc1OC 69699799 MLIXNTQAXCIINN-MRXNPFEDSA-N 308.422 1.652 10 40 DDCB CCN1CCN(C(=O)NCCCSc2nccs2)CC1 89977290 YXMADPYHKLHXBQ-UHFFFAOYSA-N 314.480 1.972 10 40 DDCB Cc1cc(CN2CCN(C(=O)c3cc(O)cs3)CC2)no1 101072491 OPXBFNYCTRXWTA-UHFFFAOYSA-N 307.375 1.708 10 40 DDCB CC(=O)NC1=NC(=O)/C(=C/Nc2ccc(C(=O)O)cc2)S1 618255327 XJMVNCAULBWVKE-POHAHGRESA-N 305.315 1.404 10 40 DDCB CN1C(=O)NC(=O)/C(=C/N[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)C1=O 101215373 GJEOSPDOTNOWGL-SXXUGUIXSA-N 305.378 1.383 10 40 DDCB COc1ccc(N2CCN([C@@H](C)C(=O)N3CCCC3)CC2)cc1 57711692 VAKOFFLOHDFPIA-HNNXBMFYSA-N 317.433 1.828 10 40 DDCB COC(=O)N1CCCN(Cc2cc([N+](=O)[O-])ccc2O)CC1 69702189 JUUKLHUOAJQUTD-UHFFFAOYSA-N 309.322 1.575 10 40 DDCB COc1ccc(N2CCN(CCNC(=O)C3CC3)CC2)cc1 56997179 KXIRNZZRDORRHA-UHFFFAOYSA-N 303.406 1.343 10 40 DDCB NC(=O)[C@@H]1CCN(C(=O)NCc2ccc(N3CCCC3)cc2)C1 46941251 XZOOELVLNYMTPR-CQSZACIVSA-N 316.405 1.304 10 40 DDCB CN1c2cccnc2CN(Cc2ccccc2O)CC[C@H]1CO 225496451 WKPFHVWDKVTDOV-HNNXBMFYSA-N 313.401 1.990 10 40 DDCB biogenic,in-vitro Cn1cccc1/C=C1/C(=O)NC(=O)N(c2ccc(F)cc2)C1=O 502387 LGCUMIRZLXGPFS-LCYFTJDESA-N 313.288 1.831 10 40 DDCB COCCOc1cc(O)c2c(c1N)C(=O)c1ccccc1C2=O 4973203 DVCMHLZPRDGHKK-UHFFFAOYSA-N 313.309 1.775 10 40 DDCB CC(=O)NC1(NCc2ccccc2)C(=O)c2ccccc2C1=O 226298033 RSIPSCILMLUQNM-UHFFFAOYSA-N 308.337 1.688 10 40 DDCB COc1cccc(N2C(=O)NC(=O)/C(=C\c3ccoc3)C2=O)c1 88779 DCJHPHRUTZMMQU-NTUHNPAUSA-N 312.281 1.955 10 40 DDCB COc1ccc2c(c1)CCCN2CC(=O)N1CCO[C@@H](C)C1 10057104 XDCDILAJPGAHFC-ZDUSSCGKSA-N 304.390 1.695 10 40 DDCB CCOc1cccc([C@H]2SC[C@H](C(=O)O)N2C(C)=O)c1O 5127440 OFAONAWADMHQOV-ZWNOBZJWSA-N 311.359 1.838 10 40 DDCB Cc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(C)n1C(C)(C)C 408587812 AHGKUINUNAYTCW-KPKJPENVSA-N 319.361 1.837 10 40 DDCB O=C1NC(=O)N(c2ccncc2)C(=O)/C1=C/C=C/c1ccco1 409393034 OSSHSLKNTRVXOA-GRWPVRQFSA-N 309.281 1.897 10 40 DDCB CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/Nn1cnnc1 100535681 WALBJLMFDKKBNP-WUXMJOGZSA-N 302.725 1.782 10 40 DDCB O=C(C[C@H]1SC(=S)NC1=O)Nc1ccc(F)c(F)c1 34926912 NZPNKTAHBAUMCZ-MRVPVSSYSA-N 302.327 1.810 10 40 DDCB CCN(CC)c1ccc(/C=c2/sc3ncnn3c2=O)cc1 208334 VEEKQWLHUGCTRP-UKTHLTGXSA-N 300.387 1.545 10 40 DDCB O=C1NC(=O)C(=Cc2coc3ccc(Cl)cc3c2=O)C(=O)N1 2362713 GFCHUEFIETYOBF-UHFFFAOYSA-N 318.672 1.196 10 40 DDCB CCOCc1cc(CN[C@@H]2CCc3ncnn3C2)ccc1OC 69591511 YXJAEPZMIJOUDW-OAHLLOKOSA-N 316.405 1.928 10 40 DDCB O=C1NC(=O)[C@H]2[C@@H]1[C@@H](c1ccccc1O)NN2Cc1ccccc1 101802424 XWWDULAZVUSVEO-ARFHVFGLSA-N 323.352 1.095 10 40 DDCB O=C1c2ccccc2C(=O)c2c(NCCOCCO)cccc21 4115900 DZIGQYOMASTHEY-UHFFFAOYSA-N 311.337 1.883 10 40 DDCB O=C1NC(=S)NC(=O)C1=Cc1ccc(Cl)cc1Cl 58520 XTCAWNIMCNKJOD-UHFFFAOYSA-N 301.154 1.908 10 40 DDCB COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC 495815 MWSSYXNUFKIQET-UHFFFAOYSA-N 320.370 1.303 10 40 DDCB Cc1c(C)[n+]([O-])c2cc(N3CCN(C)CC3)c(Cl)cc2[n+]1[O-] 2417302 BTIXSXHIHNVUKH-UHFFFAOYSA-N 322.796 1.129 10 40 DDCB O=C1C(=O)[C@@H](c2ccc(O)cc2O)Oc2cc(O)cc(O)c21 13828013 JUVPWBCCVAWDJF-OAHLLOKOSA-N 302.238 1.395 10 40 DDCB O=C1/C(=C/c2cccnc2)SC(=S)N1N1CCOCC1 17440279 RFKXOVIBXABXDO-FLIBITNWSA-N 307.400 1.530 10 40 DDCB COc1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1O 21514671 NEXIXCFUIHMVPG-UHFFFAOYSA-N 308.359 1.660 10 40 DDCB O=C(NCc1ccc(N2CCNCC2)c(F)c1)c1ccco1 195542850 YTUGKPUMGUHVGD-UHFFFAOYSA-N 303.337 1.758 10 40 DDCB COc1ccc(C=C2C(=O)NC(=S)NC2=O)c(OC(C)C)c1 408875189 GXVCFEBMCJCHLB-UHFFFAOYSA-N 320.370 1.397 10 40 DDCB COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(C)C3)CC2)cc1 81224296 HRRPIYZCLONMEO-OAHLLOKOSA-N 317.433 1.686 10 40 DDCB Cc1ccc(C)n1-c1ccc(C(=O)NN2CC(=O)NC2=O)cc1 29019746 NEOJAFDSOSENAI-UHFFFAOYSA-N 312.329 1.291 10 40 DDCB O=C(O)CN1C(=O)/C(=C/N2CCc3ccccc32)SC1=S 4271607 BJZNWKLHLVJFND-XFFZJAGNSA-N 320.395 1.835 10 40 DDCB CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)C(=O)NC1=S 409393235 WGLQRJHDXDBPSV-JXMROGBWSA-N 320.370 1.350 10 40 DDCB CN1C(=O)NC(=O)/C(=C\Nc2ccccc2Br)C1=O 408532300 QFYYEVILYBHWGF-VOTSOKGWSA-N 324.134 1.453 10 40 DDCB CCOC(=O)C1=C(C)N(CCO)C(=O)N[C@H]1c1ccccc1O 34914 ROHVPEOYNWZPGJ-AWEZNQCLSA-N 320.345 1.288 10 40 DDCB O=[N+]([O-])[C@@H]1CCCC[C@@H]1/[N+]([O-])=[N+](\[O-])[C@H]1CCCC[C@H]1[N+](=O)[O-] 257198460 NSORCKLSDCGQTF-LKJRXNKKSA-N 316.314 1.635 10 40 DDCB CCN1C(=O)/C(=C/c2ccc(OC)c(C)c2)C(=O)NC1=S 409393442 XJEQDOHDFVCTNH-DHZHZOJOSA-N 304.371 1.650 10 40 DDCB COc1cc(/C=C2\SC(N3CCOCC3)=NC2=O)ccc1O 13775383 KUIFSWAFSKZRSU-LCYFTJDESA-N 320.370 1.703 10 40 DDCB CCOc1ccc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 3097155 YRICNUOMQWQPEV-UHFFFAOYSA-N 303.318 1.432 10 40 DDCB CCOc1ccc(/N=N/[C@@H]2C(=O)N(C(N)=S)N=C2C)cc1 100525342 FFLPGYGYPSWSQF-RJLNKPMYSA-N 305.363 1.999 10 40 DDCB Cc1ccc2c(=O)c(C=C3C(=O)NC(=S)NC3=O)coc2c1 553913 JGJITSZKYXCCOP-UHFFFAOYSA-N 314.322 1.016 10 40 DDCB Cc1cc(C(=O)N2C[C@@H](O)C[C@H]2CO)c(C)n1-c1ccccc1 95451174 FAQOHKIECWZIBA-HOTGVXAUSA-N 314.385 1.662 10 40 DDCB Cc1cc(C(=O)N2C[C@H](O)C[C@@H]2CO)c(C)n1-c1ccccc1 95451171 FAQOHKIECWZIBA-HZPDHXFCSA-N 314.385 1.662 10 40 DDCB COc1cc(/C=C2\SC(=S)NC2=O)ccc1OCC(N)=O 13547865 CNXJLIFAKPFEQS-YHYXMXQVSA-N 324.383 1.048 10 40 DDCB COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccccc1[N+](=O)[O-] 307654 XZCRMPBJPARSIA-FLIBITNWSA-N 302.286 1.897 10 40 DDCB Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccccn1 409246196 GGYPPYZQJRZGMI-UHFFFAOYSA-N 310.313 1.239 10 40 DDCB CN1CCC(N(C)C(=O)[C@@]23CC[C@@](C)(C(=O)C2=O)C3(C)C)CC1 6760730 UCXFEBNLXZQMTC-ZWKOTPCHSA-N 320.433 1.504 10 40 DDCB CCOCCS(=O)(=O)NCc1ccc(N(C)CC)c(F)c1 71921637 XCQIJXOMAKVLFI-UHFFFAOYSA-N 318.414 1.738 10 40 DDCB O=C1NC(=S)N(C2CC2)C(=O)/C1=C/NCc1ccc(F)cc1 2426273 PMXONJARWXBUEZ-XYOKQWHBSA-N 319.361 1.205 10 40 DDCB O=C1NC(=O)[C@H]2[C@H]1[C@@H](c1ccccc1O)NN2Cc1ccccc1 19171802 XWWDULAZVUSVEO-BZUAXINKSA-N 323.352 1.095 10 40 DDCB COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(OC)c1 16406185 PLZPEQRIODTFSU-UHFFFAOYSA-N 304.302 1.138 10 40 DDCB CCC(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCOCC1 22733473 UJQUUYXUSMSJEG-KRWDZBQOSA-N 317.433 1.578 10 40 DDCB COc1ccc(N2CCN(C(=O)[C@H]3CCCN(C)C3)CC2)cc1 81224293 HRRPIYZCLONMEO-HNNXBMFYSA-N 317.433 1.686 10 40 DDCB O=C(O)[C@H]1CCCC[C@@H]1C(=O)NCCc1ccc(O)c(O)c1 19593685 YMAQKUXHRFMJPZ-RYUDHWBXSA-N 307.346 1.648 10 40 DDCB CN(Cc1ccccc1O)C(=O)c1ccc(CNC(N)=O)cc1 53914716 VKVPELARRRPXBE-UHFFFAOYSA-N 313.357 1.833 10 40 DDCB Nc1ccc(OC[C@@H](O)Cn2c(CO)nc3ccccc32)cc1 13565513 DPTYXRWJFNOTGK-ZDUSSCGKSA-N 313.357 1.551 10 40 DDCB COc1ccc(N2CCN(C(=O)[C@@H](C)n3cncn3)CC2)cc1 45171912 HRDJPDZJGGVUTH-CYBMUJFWSA-N 315.377 1.197 10 40 DDCB Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)nc1N1CCCC1 39402912 RZMURGLKDKVASG-SRVKXCTJSA-N 320.353 1.111 10 40 DDCB CCOc1cc(/C=C2\SC(N)=NC2=O)cc([N+](=O)[O-])c1O 33909201 LKJDAYIPRHCNPB-UITAMQMPSA-N 309.303 1.628 10 40 DDCB O=C(CSc1ccccn1)C1=S=C2C=CC=CN2C1=O 377807259 OIFJZPPNSHCZDR-UHFFFAOYSA-N 302.380 1.704 10 40 DDCB O=C1N=C(O)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cccs1 17027877 HYZNETGXVVCRQN-MKVDPYIPSA-N 306.343 1.593 10 40 DDCB COc1ccc(N2CCN([C@H](C)C(=O)N3CCCC3)CC2)cc1 57711699 VAKOFFLOHDFPIA-OAHLLOKOSA-N 317.433 1.828 10 40 DDCB COc1cccc(CNC(=O)C(=O)Nc2cccc(C)c2)c1O 77837611 NDIBUCQUFWDGNF-UHFFFAOYSA-N 314.341 1.964 10 40 DDCB CN1C(=O)[C@@H]([C@@H]2Sc3ccccc3NC2=O)SC1=S 1567368 MZRIIXRDUANGLU-DTWKUNHWSA-N 310.425 1.958 10 40 DDCB COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccncc2)C1=O 409391958 KNKKMYHPYWFDDM-JLHYYAGUSA-N 323.308 1.757 10 40 DDCB COc1cc(N2N=C(C)/C(=C/N(C)CCO)C2=O)ccc1Cl 408535959 UVTGNDZNXDMOAN-XFXZXTDPSA-N 323.780 1.879 10 40 DDCB CN(C)c1ccc(CNC(=O)NCCNc2ncccn2)cc1 40123063 WVZRTHLNNHFLDO-UHFFFAOYSA-N 314.393 1.454 10 40 DDCB CC[C@H](C)NC(=O)Cc1c(C)c2ccc(O)c(O)c2oc1=O 4089861 SREQUNGXTHAYKI-QMMMGPOBSA-N 305.330 1.970 10 40 DDCB biogenic COc1ccc(N(CC(=O)N2CCNC2=O)C(C)C)cc1F 69440138 YBJBHSUCPSCAIE-UHFFFAOYSA-N 309.341 1.601 10 40 DDCB COc1cc(Cl)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1O 6223827 FUCOHSTXGZNKEU-UHFFFAOYSA-N 324.720 1.488 10 40 DDCB O=C1CC[C@H](C(=O)N(Cc2ccco2)Cc2ccccc2O)N1 95434092 NNLQHQNPHYLTCS-CQSZACIVSA-N 314.341 1.793 10 40 DDCB CCOc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)cccc1OC 96193705 KTXPGHSAHHDMJQ-UHFFFAOYSA-N 318.329 1.528 10 40 DDCB O=[N+]([O-])[C@H]1CCCC[C@@H]1/[N+]([O-])=[N+](\[O-])[C@@H]1CCCC[C@@H]1[N+](=O)[O-] 5375898 NSORCKLSDCGQTF-TUHCZFAHSA-N 316.314 1.635 10 40 DDCB CCNC(=O)NCc1ccc(N2CCN(CC)CC2)c(F)c1 78604473 ZWVVNHLQBAHRFQ-UHFFFAOYSA-N 308.401 1.787 10 40 DDCB O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\Nc1ccccn1 6474568 KWNQIUZTZWSXOE-BENRWUELSA-N 308.297 1.660 10 40 DDCB COC(=O)c1ccc(N/C=C2\C(=O)NN=C2C(F)(F)F)cc1 100281605 AUHGGGXNTZLCMH-TWGQIWQCSA-N 313.235 1.817 10 40 DDCB COc1ccc(-n2nnnc2CNC(=O)CC2CCCC2)cc1 9570354 DPPFZWXBTDAYRS-UHFFFAOYSA-N 315.377 1.867 10 40 DDCB CCN1C(=O)NC(=O)/C(=C\c2cc(C)n(CCOC)c2C)C1=O 6512441 CLMUVJGAVMKNDN-UKTHLTGXSA-N 319.361 1.233 10 40 DDCB O=C1N=C(N2CCOCC2)S/C1=C\c1cccc([N+](=O)[O-])c1 13563157 ROPZHSDQJSWEPA-XFXZXTDPSA-N 319.342 1.897 10 40 DDCB O=C(C1CCC1)N1CCN(Cc2cc([N+](=O)[O-])ccc2O)CC1 69776243 GYBGWAVZCSXEJR-UHFFFAOYSA-N 319.361 1.745 10 40 DDCB COc1ccc(/C=C2\SC(NC(C)=O)=NC2=O)cc1OC 408731379 KDODGNLLMQKQEP-GHXNOFRVSA-N 306.343 1.810 10 40 DDCB CN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=S 34434633 GLVCDOUZKYHLEF-UHFFFAOYSA-N 305.315 1.194 10 40 DDCB COc1ccc(/C=C2/SC(=S)N(NC(C)=O)C2=O)cc1 13590089 HFMUELHXGBWHTI-YRNVUSSQSA-N 308.384 1.948 10 40 DDCB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](N=[N+]=[N-])[C@@H]1O 4530717 RNDFEGLTMSTFOF-LQSBQDLSSA-N 307.306 1.512 10 40 DDCB CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\Nc1nn[nH]n1 100922785 AWWHPGGQVUYBMK-POHAHGRESA-N 303.713 1.572 10 40 DDCB Cn1cc(/C=C/c2nc3ccccc3c(=O)n2CCC(=O)O)cn1 29736919 LCBRXAHZKOTDMF-VOTSOKGWSA-N 324.340 1.775 10 40 DDCB COc1ccc(N2CCN[C@@H](C(=O)NC3CCCC3)C2)cc1 257269660 MQVKDNZIZTYNLL-MRXNPFEDSA-N 303.406 1.532 10 40 DDCB COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1O 437633 JNCVRACXPOKQQF-UKTHLTGXSA-N 310.309 1.862 10 40 DDCB CN1CCN(/C=C2\SC(=S)N(Cc3ccco3)C2=O)CC1 30819323 DMXNVRAHMOCCRX-BENRWUELSA-N 323.443 1.729 10 40 DDCB COC(=O)CN1C(=O)N/C(=C/c2c(C)[nH]c3ccccc23)C1=O 38177825 BXAMPWUKYDPZCS-NTUHNPAUSA-N 313.313 1.542 10 40 DDCB CCOC(=O)c1ccc(/N=N/c2c(N)nc(N)[nH]c2=O)cc1 16889832 BJWFKULFMZTLGL-VHEBQXMUSA-N 302.294 1.526 10 40 DDCB COc1ccc(N2CCN(C[C@H](O)COC(C)C)CC2)cc1 23633592 ULBVRULXRVXZRJ-INIZCTEOSA-N 308.422 1.603 10 40 DDCB O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccccc1O 408895045 KFUFQRXLOBPYSF-UKTHLTGXSA-N 324.292 1.764 10 40 DDCB O=C1/C(=C\c2ccc[nH]2)SC(=S)N1CCS(=O)(=O)O 5551854 DZWIALGPEQCWGH-SOFGYWHQSA-N 318.401 1.104 10 40 DDCB COc1ccc(CNC2CCN(S(C)(=O)=O)CC2)cc1C 30656935 INXKGKAUJKZKRO-UHFFFAOYSA-N 312.435 1.517 10 40 DDCB CN1/C(=C/C=C2C(=O)NC(=O)NC2=O)C(C)(C)c2ccccc21 1782810 GITNUAYFCLMUPR-UKTHLTGXSA-N 311.341 1.590 10 40 DDCB biogenic CCOc1cccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1O 408960516 GEPHGMPPTHNIGF-UHFFFAOYSA-N 320.370 1.390 10 40 DDCB CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1ccco1 13388900 DOINWVJQDJVNOH-RAXLEYEMSA-N 305.330 1.989 10 40 DDCB CN1C(=O)C(=Cc2ccccc2[N+](=O)[O-])C(=O)N(C)C1=S 59139170 CPMLWIWCSOCACQ-UHFFFAOYSA-N 305.315 1.194 10 40 DDCB CC(=O)Nc1ccc(N/C=C2\C(=O)N(C)C(=O)N=C2O)cc1 2589599 HMJJADXPTYPJPZ-XFFZJAGNSA-N 302.290 1.489 10 40 DDCB O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/NCc1ccccc1 2909614 FCRZUHWFLMLEGM-NTCAYCPXSA-N 321.336 1.943 10 40 DDCB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C\NC1CC1 6493906 LZTYWNRFLNDBPY-XFFZJAGNSA-N 321.789 1.724 10 40 DDCB CCOC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 14860734 JSEPSLOCPQODTM-ZCFIWIBFSA-N 320.253 1.143 10 40 DDCB biogenic COCCNC(=S)N1CCN(c2ccc3c(c2)OCO3)CC1 408585697 IIZRFXPPLKFUHR-UHFFFAOYSA-N 323.418 1.058 10 40 DDCB Cc1cccc(/C=C2\SC(=S)N([C@@H](CO)C(=O)O)C2=O)c1 5373472 PPGHQXOEZFSNNT-OYUORYAFSA-N 323.395 1.642 10 40 DDCB COc1ccc2c(c1)CCCN2CCN1C(=O)NC(C)(C)C1=O 28082113 AAVUVYOTRRUVOY-UHFFFAOYSA-N 317.389 1.778 10 40 DDCB CC(=O)N1CC[C@@]2(C(=O)NCc3ccc(N(C)C)cc3)C[C@H]2C1 96268452 ORWKXLMLHTVGDU-MAUKXSAKSA-N 315.417 1.627 10 40 DDCB Cc1cc(/C=C2/C(=O)NC(=O)N=C2O)c(C)n1C[C@@H]1CCCO1 59109166 CDLJKZJUXXRICC-LBPRGKRZSA-N 317.345 1.874 10 40 DDCB CCS(CC)=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O 13774357 OOQAYXLQJCPZMR-UHFFFAOYSA-N 310.350 1.890 10 40 DDCB CN1C(=O)/C(=C\c2ccc(N3CCCCC3)o2)C(=O)N=C1S 9108729 RJRRUVWMLXWMJO-LUAWRHEFSA-N 319.386 1.938 10 40 DDCB O=C1/C(=C/c2ccco2)SC(=S)N1CN1CCOCC1 19939278 SNDLOETZNIYFGA-FLIBITNWSA-N 310.400 1.771 10 40 DDCB Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@@H](O)[C@H]2O)cc1O 4933656 JEUXGAUBSWADEA-MRVWCRGKSA-N 306.270 1.037 10 40 DDCB CCOc1ccccc1NC(=O)C[C@H]1SC(=S)NC1=O 34926860 YSPBUDUXJZAIFF-SNVBAGLBSA-N 310.400 1.930 10 40 DDCB CO[C@@H]1O[C@H]2CO[C@H](Cc3ccccc3)O[C@H]2[C@@H](O)[C@H]1N=[N+]=[N-] 37245990 KWOXEJHAXNWXHX-XDSHMYFISA-N 321.333 1.382 10 40 DDCB CN1C(=O)C(=Cc2cc3c(cc2Cl)OCO3)C(=O)N(C)C1=O 3034088 XVFNYQJPVYXQSV-UHFFFAOYSA-N 322.704 1.503 10 40 DDCB CC1(C)[C@@]2(C)CC[C@]1(C(=O)NCc1cccnc1)C(=O)C2=O 6910189 OHHHPAAKKORGPE-DLBZAZTESA-N 300.358 1.662 10 40 DDCB COc1ccc(N2CCN(C(=O)CCn3cncn3)CC2)cc1 40481063 NHTBRHBWOOHREP-UHFFFAOYSA-N 315.377 1.026 10 40 DDCB COCCn1c(C)cc(/C=C2/C(=O)NC(=S)N=C2O)c1C 2315805 JFFPRKKNSCBVMB-UHFFFAOYSA-N 307.375 1.506 10 40 DDCB CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1cnn(C)c1 16134996 YOHHSTZDMVVREB-UHFFFAOYSA-N 314.389 1.529 10 40 DDCB CC[C@H](C)N1C(=O)/C(=C\NC[C@@H]2CCCO2)C(=O)N=C1S 103112260 CHLNUKPEYHOJNV-YNMOXFEVSA-N 311.407 1.092 10 40 DDCB O=C(NC1CC1)C1CCN(Cc2cc3c(cc2O)OCO3)CC1 58267658 FAJXOTDQNZEZBG-UHFFFAOYSA-N 318.373 1.612 10 40 DDCB Cc1c(O)cc2c(c1O)C(=O)[C@@H](O)[C@H](c1ccc(O)c(O)c1)O2 14647563 KPCWWZLBHGSXPW-CVEARBPZSA-N 318.281 1.495 10 40 DDCB biogenic,in-vitro O=C1/C(=C\c2ccco2)SC(=S)N1CCS(=O)(=O)O 2697094 RQTAGYINGRQDJC-SOFGYWHQSA-N 319.385 1.369 10 40 DDCB COc1ccc(N2CCN(c3c([N+](=O)[O-])ncn3C)CC2)cc1 6651122 KAZOGRLAAUMBCE-UHFFFAOYSA-N 317.349 1.664 10 40 DDCB O=[N+]([O-])c1ccc(O)c(CN2CCN(CC(F)F)CC2)c1 69580789 IDGIAJZGFSEPRF-UHFFFAOYSA-N 301.293 1.683 10 40 DDCB CCN1CCN(c2ccc(CNC(=O)NC3CC3)cc2F)CC1 69628752 UXNUZCBKXWIHMB-UHFFFAOYSA-N 320.412 1.929 10 40 DDCB CCOC(=O)C1=C(C)N(CCO)C(=O)N[C@@H]1c1ccccc1O 34915 ROHVPEOYNWZPGJ-CQSZACIVSA-N 320.345 1.288 10 40 DDCB Cc1ccc2c(c1)[nH]c(=S)n2C=C1C(=O)NC(=O)NC1=O 5504096 BUWPJIYVJYIGCB-UHFFFAOYSA-N 302.315 1.214 10 40 DDCB C[C@H](Cn1ccnc1)NC(=O)NCc1ccc(N(C)C)c(F)c1 69632409 WGFGNRFJADMCTN-GFCCVEGCSA-N 319.384 1.976 10 40 DDCB CC[C@@H](N[C@@H](C)c1ccc(N2CCN(C)CC2)c(F)c1)C(N)=O 95958783 IERHUOQCERLECI-SWLSCSKDSA-N 322.428 1.492 10 40 DDCB COC[C@@H](C)NC(=O)C1CCN(Cc2ccccc2O)CC1 199402509 YJLMGGTTWLRZMM-CYBMUJFWSA-N 306.406 1.755 10 40 DDCB Cc1ccc2occ(C=C3C(=O)NC(=S)NC3=O)c(=O)c2c1 520738 UXUFAWFPDCUHBJ-UHFFFAOYSA-N 314.322 1.016 10 40 DDCB Oc1cc2c(cc1CN1CCN(c3ncccn3)CC1)OCO2 21741648 ARCOXMPSRJYGRO-UHFFFAOYSA-N 314.345 1.233 10 40 DDCB O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O 105082 CXQWRCVTCMQVQX-CABCVRRESA-N 304.254 1.186 10 40 DDCB biogenic,in-vitro NC1=NS(=O)(O)=NC(N)=C1/N=N/c1cccc(Cl)c1 18099353 NPLMOPAFAIMNMK-BUHFOSPRSA-N 300.731 1.778 10 40 DDCB O=C1c2cc(O)c(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O 1668762 JIVANWVLNGMSOX-CABCVRRESA-N 304.254 1.186 10 40 DDCB biogenic COC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(O)c(O)c1 28296234 OHMAHGWYEDIFOZ-LBPRGKRZSA-N 302.290 1.151 10 40 DDCB CN1C(=O)NC(=O)/C(=C\NC23CC4CC(CC(C4)C2)C3)C1=O 6505066 IWGJKVJSBDWAPH-XYOKQWHBSA-N 303.362 1.137 10 40 DDCB Oc1cc2c(cc1CN1CCN(CC(F)(F)F)CC1)OCO2 23249310 KMSHDFVQHKJPKX-UHFFFAOYSA-N 318.295 1.801 10 40 DDCB Cc1cc(Cl)cc(CN(C)Cn2c(=O)cc[nH]c2=O)c1O 1569514 APNHUNFNDKBIGO-UHFFFAOYSA-N 309.753 1.294 10 40 DDCB CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(/C)NCCO 103916206 IGBDSMOOFCHSLN-LCYFTJDESA-N 304.306 1.173 10 40 DDCB CN1C(=O)C(=CN[C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)C(=O)N(C)C1=O 101248879 LSUJECYWAUCMSF-ZMNCSTGQSA-N 319.405 1.725 10 40 DDCB CN(Cc1ccc(N2CCCCC2)cc1)C(=O)Cn1cnnn1 52396806 XDOQQYLOQDNOGY-UHFFFAOYSA-N 314.393 1.322 10 40 DDCB Cc1cc(C(=O)N(C)Cc2nnnn2C)c(C)n1-c1ccccc1 79098734 RDYNTQXJEJCEHI-UHFFFAOYSA-N 324.388 1.890 10 40 DDCB Cc1nc(CNCc2ccc(N3CCNC(=O)C3)cc2)cs1 69486279 FEDFTHJRNDTPEJ-UHFFFAOYSA-N 316.430 1.678 10 40 DDCB CCOc1ccc(/N=N/[C@H]2C(=O)N(C(N)=S)N=C2C)cc1 8440078 FFLPGYGYPSWSQF-GTVMRRANSA-N 305.363 1.999 10 40 DDCB Cc1ccc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1Cl 16313004 ITCCZVMYIJTOIS-UHFFFAOYSA-N 307.737 1.995 10 40 DDCB CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(/C)NCCCO 103916214 PWEBJHNZIUWQDY-UVTDQMKNSA-N 318.333 1.563 10 40 DDCB CCCCN1C(=O)NC(=O)/C(=C\NCCCN(CC)CC)C1=O 20324922 UPYMHRXYJABJRM-OUKQBFOZSA-N 324.425 1.070 10 40 DDCB O=C1c2ccccc2C(=O)c2c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c21 4994483 PIRDLITWRWFVKV-UHFFFAOYSA-N 314.209 1.984 10 40 DDCB NC1=NS(=O)(O)=NC(N)=C1/N=N\c1cccc(Cl)c1 104200728 NPLMOPAFAIMNMK-YPKPFQOOSA-N 300.731 1.778 10 40 DDCB CC[C@H](C)N1C(=O)/C(=C/NCc2ccco2)C(=O)NC1=S 5817742 PJISXNONRCJRPB-OHMLCJAVSA-N 307.375 1.295 10 40 DDCB COCCNC(=O)N[C@@H](C)c1ccc(N2CCOCC2)cc1 68463014 USERWLYBLFOUQF-ZDUSSCGKSA-N 307.394 1.530 10 40 DDCB O=C1/C(=C\N2CCOCC2)SC(=S)N1C[C@@H]1CCCO1 9482662 INSVOOJZRACRND-SPQRFVMMSA-N 314.432 1.199 10 40 DDCB COc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc(Cl)c1O 446688 CHVUYWSICKZJLK-XVNBXDOJSA-N 310.693 1.146 10 40 DDCB O=C1CCCN1Cc1cc(O)c(CN2CCCC2=O)cc1O 73647534 WQWAAOQCEKKSCF-UHFFFAOYSA-N 304.346 1.343 10 40 DDCB Cc1cc(Cl)cc(CN(C)Cc2c(C)[nH]c(=O)[nH]c2=O)c1O 1686482 BIBGWHDGEZEVRU-UHFFFAOYSA-N 323.780 1.671 10 40 DDCB COc1ccc(N2CCCN(C(=O)c3cnns3)CC2)cc1 55878642 WLRVMTCBKULQSR-UHFFFAOYSA-N 318.402 1.899 10 40 DDCB O=C1NC(=S)NC(=O)C1=Cc1ccc2c3c(cccc13)CC2 408757489 YBOJTUWFTOUUIV-UHFFFAOYSA-N 308.362 1.853 10 40 DDCB CCOc1ccc(NC(=O)C[C@H]2SC(=S)NC2=O)cc1 34926862 SAXHOFWOGFIKOP-SNVBAGLBSA-N 310.400 1.930 10 40 DDCB COC(=O)[C@H](C)N1C(=O)/C(=C/c2ccccn2)SC1=S 1277025 LSMREKBZHKXJPJ-LRUQUBRESA-N 308.384 1.844 10 40 DDCB COc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(OC)c1OC 4655934 QEXAKWRHBFEIIE-UHFFFAOYSA-N 322.313 1.932 10 40 DDCB O=C1C(C(=O)C(F)(F)F)=S=C2N=C(c3ccccc3)C=CN12 409415764 POZHTCVTJOQDKX-UHFFFAOYSA-N 324.283 1.970 10 40 DDCB COc1ccc(N2CCN(C(=O)c3cnc(C)nc3)CC2)cc1 82320253 WQTZMYOISGWDPM-UHFFFAOYSA-N 312.373 1.756 10 40 DDCB O=C1CC[C@@H](C(=O)NCc2ccc(N3CCCCC3)cc2)CN1 62223472 WTXWPMBZFGFMSV-OAHLLOKOSA-N 315.417 1.819 10 40 DDCB CCNC(=O)C1CCN(Cc2cc([N+](=O)[O-])ccc2O)CC1 69618453 UMUSCAXZCBLMMT-UHFFFAOYSA-N 307.350 1.649 10 40 DDCB COc1ccc(N2CCN(c3ncnc4c3cnn4C)CC2)cc1 8583105 SISUWJRXRWBAAM-UHFFFAOYSA-N 324.388 1.699 10 40 DDCB O=C(O)c1cccnc1C(=O)NCCc1ccc(O)c(O)c1 6224706 SKWSQOWTOQERKD-UHFFFAOYSA-N 302.286 1.164 10 40 DDCB CCOC(=O)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O 95951328 XFDWSHJBUAVRPB-UHFFFAOYSA-N 323.304 1.964 10 40 DDCB COc1ccc(N2CCN(CCC(=O)NC3CC3)CC2)cc1 45735197 PXNURNHZKHHITC-UHFFFAOYSA-N 303.406 1.486 10 40 DDCB N=C(N)NC[C@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1 58307466 ZCOHEZIYDBVUDV-SECBINFHSA-N 302.300 1.895 10 40 DDCB Nc1ccc(OC[C@H](O)Cn2c(CO)nc3ccccc32)cc1 13565514 DPTYXRWJFNOTGK-CYBMUJFWSA-N 313.357 1.551 10 40 DDCB CC[C@H](C)N1C(=O)/C(=C/NN2CCCCC2)C(O)=NC1=S 17206873 CNQMQQVRALSQAR-SPQRFVMMSA-N 310.423 1.743 10 40 DDCB CN1C(=O)C(=CN[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C(=O)N(C)C1=O 20502657 LSUJECYWAUCMSF-GSDQYQHOSA-N 319.405 1.725 10 40 DDCB O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C\NC1CC1 5763409 GBJJYLKYLRCDSW-LCYFTJDESA-N 317.320 1.083 10 40 DDCB O=C1N=C(N2CCOCC2)S/C1=C/c1ccccc1[N+](=O)[O-] 133221 PGLKOSJCWIYZKY-FMIVXFBMSA-N 319.342 1.897 10 40 DDCB