smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccccc1/C=N/n1c(N)c(C(=O)Nc2cc(C)cc(C)c2)c2nc3ccccc3nc21 2377024 UTOVNJPQALHZKF-WKULSOCRSA-N 464.529 4.927 30 40 JJEB CCN(CC)c1nc(N/N=C/c2c[nH]nc2-c2ccccc2)nc(Nc2cc(Cl)ccc2OC)n1 8442477 DVYLDQWGUIPAHQ-JFLMPSFJSA-N 491.987 4.960 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 9354038 XRPRVURCXYCOIB-GKVSMKOHSA-N 484.508 4.739 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccs1 9360300 DFHSXNBEGWPJQN-MOBKVPTQSA-N 456.608 4.546 30 40 JJEB Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1Br 12488244 OQWSDKYHQJUIRH-UHFFFAOYSA-N 488.436 4.787 30 40 JJEB C=CCn1c(SC[C@@H]2CN[C@@H](c3ccc(N(C)C)cc3)O2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 12566346 RSFRTQUHYVTLJF-BVZALQNUSA-N 496.702 4.614 30 40 JJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Br)cc1 13646664 NCXKYARLIVZISH-OAQYLSRUSA-N 483.362 4.725 30 40 JJEB COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccc(OC)c(OC)c3)CO4)C2=O)cc1OC 13731921 PILBQSKJARCHCA-ZRGSRPPYSA-N 489.524 4.689 30 40 JJEB CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3C(C)C)C2=O)C(=O)c2cc(O)c(O)c(C(C)C)c2C1=O 43130142 GYYXKPBLWDDQQK-UHFFFAOYSA-N 490.508 4.847 30 40 JJEB C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1 101247030 LFLZZROCLIIALI-GROYHEBESA-N 477.152 4.819 30 40 JJEB O=S(=O)(OCCCC(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103624131 GMKGMWZZRZWNAN-UHFFFAOYSA-N 460.183 4.736 30 40 JJEB C=CCOc1c(Br)cc(/C=C(\Sc2n[nH]c(CC)n2)C(=O)O)cc1Br 408631371 IBKQALSVHFWTAT-WQLSENKSSA-N 489.189 4.675 30 40 JJEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC 408852585 LNRLZXMXAUTHBM-PXLXIMEGSA-N 460.530 4.662 30 40 JJEB CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)SC1=Nc1ccc(Br)cc1 409016207 STQIQLSZSFQZFG-RPAYCJQNSA-N 462.369 4.503 30 40 JJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1 409094499 FIOFFUKKUHNHFY-FSJBWODESA-N 457.284 4.786 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc(OC)c1OC 409155597 LUWXBJMFLGAYDW-NDENLUEZSA-N 484.599 4.829 30 40 JJEB COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccco3)C5=O)c(O)nc2c1 1082732945 HGUAHTAEYQRQAP-RYFGYPJOSA-N 455.422 4.599 30 40 JJEB Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc23)c1 1870344 LJZAWWKMSHSYFG-CCVNUDIWSA-N 450.502 4.624 30 40 JJEB CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCN(CC)CC 9359551 RGPIPJYVBKSFSQ-NPJIAGGLSA-N 480.605 4.636 30 40 JJEB C=CCn1c(SCC(=O)Nc2scc(-c3ccco3)c2C(=O)OCC)nnc1-c1ccncc1 13101575 CQJUJKBWGOWGHK-UHFFFAOYSA-N 495.586 4.755 30 40 JJEB COc1ccc(-c2csc(C3=C(N)N(CCc4ccc(Cl)cc4Cl)CC3=O)n2)cc1 13551901 IFRSUEALQLJQDS-UHFFFAOYSA-N 460.386 4.880 30 40 JJEB COc1cc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3onc(C)c32)ccc1O 13552864 ZUAJOJPWYWRXNU-FYSMJZIKSA-N 462.502 4.673 30 40 JJEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1OC 13842977 VGLKTUJGNRWIKZ-UHFFFAOYSA-N 452.580 4.906 30 40 JJEB C/C(CC(=O)NC1=CC=C(NC(=O)C/C(C)=N/Nc2ccccc2)CC1)=N\Nc1ccccc1 16957805 UCKBTAFGWWDQLK-CZYCKNNWSA-N 458.566 4.537 30 40 JJEB CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 18066685 CZXINPNTHRBICH-PVHODMMVSA-N 497.551 4.797 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccccc1F 20219185 LXGDETBTUDRIQG-QFIPXVFZSA-N 466.509 4.501 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 101287402 CFAQUCHNTQWRLU-AYWGPLOBSA-N 460.917 4.922 30 40 JJEB C=CCn1c(SCC(=O)N2c3ccccc3S[C@H]3C=CC=C[C@H]32)nnc1-c1ccccc1O 408544173 SMPBJQASGGMANL-NQIIRXRSSA-N 474.611 4.931 30 40 JJEB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccccc3C#N)n2)cc1OC 408548448 RUHKDLIDJNURQB-UHFFFAOYSA-N 474.464 4.782 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3ccc4c(c3)OCO4)c(Br)c2)nc1 408749664 IJMOXPLNWNESOA-AQHIEDMUSA-N 471.267 4.506 30 40 JJEB CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Br)c1OC(C)=O 408764309 WTAGEWCSKSVAPW-BOPFTXTBSA-N 461.337 4.665 30 40 JJEB C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O 409050311 UHTGCBAYDGJXHP-GZTJUZNOSA-N 461.301 4.623 30 40 JJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc([N+](=O)[O-])cc1 409301877 BODJCRUUFWUXGP-UHFFFAOYSA-N 480.322 4.864 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409355598 DHHYKNXCWLXWOY-QFIPXVFZSA-N 481.597 4.770 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OCC)c2)cc1 1019952 OLMVDPLOBWJCDF-DEOSSOPVSA-N 458.514 4.658 30 40 JJEB COc1ccc([C@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@@](C)(O)[C@@H]2C(C)=O)cc1 1024426 FFFRFJNTNOZHDD-RBZQAINGSA-N 472.379 4.856 30 40 JJEB CCOc1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)O)c(Cl)c3)C(=O)N2CC)cc1 2166757 UAVGKMQOCQJZOW-QLIPUSLZSA-N 460.939 4.826 30 40 JJEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 9328857 YTLYYVLADZYWRB-NRFANRHFSA-N 462.527 4.821 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 9370530 BZLZJCATSMQYAV-QFIPXVFZSA-N 472.453 4.554 30 40 JJEB CN1C(C(=O)c2ccccc2)=C(OC(=O)COc2cccc3ccccc23)c2ccccc2S1(=O)=O 9424446 KXLWQDPJQOBTHF-UHFFFAOYSA-N 499.544 4.648 30 40 JJEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(Br)cccc3s2)cc1 9599647 NHKVQJPLCUDPRB-UHFFFAOYSA-N 492.420 4.674 30 40 JJEB COc1cc(OC)c([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc1OC 10035395 UVKNGJFYEPCNQC-QHCPKHFHSA-N 478.574 4.618 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)c(Cl)c1)C(=O)[C@]2(NC(=O)c1cccnc1)C(F)(F)F 12402211 WEJJBWVLOZYHKM-QFIPXVFZSA-N 495.860 4.595 30 40 JJEB CC1=NNC(=O)/C1=N\Nc1cc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1Cl 12413080 IQJFVOVPDQMZEV-UHFFFAOYSA-N 459.120 4.826 30 40 JJEB COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OCc1ccccc1 12540932 XADARSOSMLYYPH-OQLLNIDSSA-N 477.582 4.955 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)n(Cc2ccccc2)c1C 12601018 LBAHAOZAUANDBM-UHFFFAOYSA-N 483.601 4.744 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 12606617 VYZXSZMHAQCGMK-UHFFFAOYSA-N 496.032 4.684 30 40 JJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 13845462 LXOOZEPBLZFCEP-UHFFFAOYSA-N 493.614 4.906 30 40 JJEB Cc1cc(=O)oc2cc(OC/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc3)ccc12 15938337 PWPIUHSIFMHIJW-YYADALCUSA-N 474.429 4.813 30 40 JJEB CCCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O 36612652 FXUNYQSWVBXOQT-UHFFFAOYSA-N 461.539 4.900 30 40 JJEB O=C(Nc1cc(/N=C/c2cc(Br)ccc2O)ccc1N1CCOCC1)c1ccccc1 98086954 RSPWMIGPKMGSCA-WGOQTCKBSA-N 480.362 4.994 30 40 JJEB COc1ccccc1NC1=C/C(=N/S(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc2C1=O 100822422 CUACRNJETGXKSR-SLMZUGIISA-N 460.555 4.991 30 40 JJEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CCC(=O)O)C(=O)O)C2=O)cc1 101196442 GEFOEWLASDVSFU-UFSZVFTQSA-N 479.620 4.945 30 40 JJEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102492072 YKIARKJTVSNEKJ-WOOAAIBNSA-N 461.455 4.732 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@H]3c3cccnc3)ccc2O1 102611990 OUPWHYWHRRZCOI-YFFBQLFZSA-N 487.512 4.780 30 40 JJEB C=CCOc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br 113836966 MUUKDNGWVPDPNA-YBEGLDIGSA-N 492.192 4.547 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1OCC 408777809 JICXYCHLZRYICC-CPNJWEJPSA-N 454.910 4.532 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)cc3)S2)cc1 408962183 QTDKVQCXHZOZER-HYARGMPZSA-N 460.511 4.864 30 40 JJEB CCN1C2=C(C(=O)CCC2)C(c2cc(OC)c(OC)cc2Br)C2=C1CCCC2=O 409213265 UAURSKTWOCYRPE-UHFFFAOYSA-N 460.368 4.900 30 40 JJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 409347223 NHNDAGFMIUJEJT-UHFFFAOYSA-N 473.396 4.845 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OC)c([N+](=O)[O-])c1 1531296536 CFQKXXQIGUGIQT-FOKLQQMPSA-N 493.745 4.954 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 702369 UIUDSNLFWTWFOS-RUZDIDTESA-N 473.525 4.621 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1OC 2926045 HCHKCCLJGDAONV-DCFHFQCYSA-N 491.584 4.645 30 40 JJEB Cc1cc(C)n(-c2nc(N/N=C/c3c(O)ccc4ccccc34)nc(Nc3ccccc3)n2)n1 8456273 YEPVRTYIAAUOQS-CVKSISIWSA-N 450.506 4.723 30 40 JJEB COc1cc([C@@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@@](C)(O)[C@H]2C(C)=O)ccc1O 8856836 RFVHJIZLWILSIT-TZRRMPRUSA-N 488.378 4.562 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2O)nnc1-c1cc(Br)ccc1O 9226033 SWRDUACZTLVFHQ-UHFFFAOYSA-N 495.786 4.689 30 40 JJEB O=C1CCCC2=C1[C@@H](c1cc(F)cc(F)c1)n1nc(SCc3ccc([N+](=O)[O-])cc3)nc1N2 9232924 OADCIJJGVFOCCH-HXUWFJFHSA-N 469.473 4.779 30 40 JJEB COCCCN1C(=O)[C@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N\c1cccc(OC)c1 9403111 HRIIUHFNDWELST-PQHDRGKASA-N 477.586 4.845 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC 9435613 OOFJLRUMUWLISN-OAQYLSRUSA-N 453.878 4.729 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)nc2sc(C)c(C)c2c1=O 9666176 VOELTCOGPRVLRF-NSHDSACASA-N 453.511 4.797 30 40 JJEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)c(OC)c1OC 10059659 GCRZWQTYGLCCIO-NRFANRHFSA-N 478.574 4.618 30 40 JJEB C/C(=N\Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 12649651 DREZQYXDICCTGI-YDZHTSKRSA-N 488.909 4.614 30 40 JJEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2nc(C(C)=O)cs2)c1 13040920 YZMKMIQSMDVWPA-UHFFFAOYSA-N 475.979 4.633 30 40 JJEB O=C(COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)c1ccc(Br)s1 13150141 CCFMHLBMRLBPLI-BQYQJAHWSA-N 462.243 4.607 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(CC)cc2)cc1 16733147 ODBRPHSIJJMRLB-VWLOTQADSA-N 462.590 4.734 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1cccs1 20266683 BGCXDMGIRVDDFR-HXUWFJFHSA-N 462.999 4.720 30 40 JJEB CCOc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1 20575875 LTUSCSRZCHIKTR-MOSHPQCFSA-N 458.536 4.772 30 40 JJEB Cc1cc(C)cc(OCC(=O)N2N=C(c3ccccc3)C[C@@]2(O)C(F)(F)C(F)(F)C(F)(F)F)c1 27842861 SELIIEMHOZNCSB-LJQANCHMSA-N 492.391 4.840 30 40 JJEB CC(C)(C)c1cc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)c(O)c(C(C)(C)C)c1 32830652 WOGYAJOFFKSWRC-UHFFFAOYSA-N 450.583 4.687 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3cc(C)ccc3C)NC2=O)cc(I)c1O 98087424 XGOQFOQNSUGUSR-LICLKQGHSA-N 494.354 4.904 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1 100597689 PTYODWNAJUICSJ-AFMDSPMNSA-N 477.557 4.724 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccs1 102496475 CBIFXMDVFCYLJG-AYWGPLOBSA-N 470.635 4.855 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1 102888692 VXMSXMNGIGANKT-LFVOPCPISA-N 453.292 4.680 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 408625523 VLFHYWLOCGTBEV-UHFFFAOYSA-N 454.523 4.533 30 40 JJEB CCCOc1ccc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OC 408897288 MMFIVDDTMVPJFI-UHFFFAOYSA-N 453.579 4.934 30 40 JJEB COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(Br)cc1 409134488 UCZHOUHAUVTCTJ-UHFFFAOYSA-N 492.329 4.577 30 40 JJEB CC(C)OC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)cc1 409188018 WJHRFVJOLKTUQH-WQRHYEAKSA-N 475.364 4.671 30 40 JJEB CCOc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409279157 HSIJIQHTKBLMPU-UHFFFAOYSA-N 450.495 4.642 30 40 JJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cccc(OC)c3)CC(=O)O4)C2=O)cc1 1081801664 HYQOMINVJCDEQP-XLKWYTADSA-N 456.450 4.539 30 40 JJEB COc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc3ccccc3c2=O)c1 2622957 HHBSVEQUYPYULE-UHFFFAOYSA-N 488.544 4.572 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 2759244 KNPVDVDUPWRLSN-VWLOTQADSA-N 492.528 4.713 30 40 JJEB C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S1)c1ccc(Br)s1 8432486 AYXMJMYLPHMNCR-IAAMAZNWSA-N 485.816 4.504 30 40 JJEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(C(C)C)cc1 9043575 OKGRJXHJEGRRGZ-XMMPIXPASA-N 474.605 4.605 30 40 JJEB CCOc1cc(Br)c(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC 9296027 FVLLWJDHLNCQBE-XQGMVTDFSA-N 491.363 4.788 30 40 JJEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c(F)cccc1Cl 9373609 RCUMFOKWLIPRRF-FSJBWODESA-N 478.889 4.643 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H](C#N)Cc1ccc(C)cc1)n2CC 9442280 NRMQSJJKXIHYDJ-LJQANCHMSA-N 456.637 4.622 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C2/CCc3ccccc32)c(S(=O)(=O)Nc2ccccc2Cl)c1 12604834 CPHPOJCWQNLAMW-NKFKGCMQSA-N 456.911 4.811 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)nnc1[C@@H]1COc2ccccc2O1 13128696 GFIHMUINPMSVPH-AOMKIAJQSA-N 462.575 4.585 30 40 JJEB C=CCn1c(S[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nc2sc(CC)cc2c1=O 13134597 PASRYXBBIJSJMD-IBGZPJMESA-N 485.606 4.659 30 40 JJEB COc1ccc(-c2csc(C3=C(N)N(c4ccc(Cl)c(Cl)c4)CC3=O)n2)cc1OC 13693131 QQUYKJIIWXWHMH-UHFFFAOYSA-N 462.358 4.851 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)[C@@H]2c1ccccc1 14605408 LSWMWHPQOAHPSL-CCLHPLFOSA-N 459.590 4.598 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1C 16700544 PVZOIBVNALUVMA-VWLOTQADSA-N 480.605 4.713 30 40 JJEB CCOc1cccc(N2C(=O)C[C@H](S/C(=N\c3cc(Cl)cc(Cl)c3)NC)C2=O)c1 18192512 ICWGYBIYGKSFIB-KRWDZBQOSA-N 452.363 4.664 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cccc(Cl)c2)cc1OC 18196952 CRLQZPZVJYKJLG-XOBRGWDASA-N 451.910 4.744 30 40 JJEB CN1/C(=C\C(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)C(C)(C)c2ccccc21 32666298 BEQKAACCIDIGRD-QQXSKIMKSA-N 499.998 4.746 30 40 JJEB CCCC(=O)C1=C(N2CCN(C3=C(C(=O)CCC)C(=O)CC(C)(C)C3)CC2)CC(C)(C)CC1=O 100551824 SGNWVOPNQJTQSY-UHFFFAOYSA-N 470.654 4.629 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc(Cl)c3)ccc2O1 102883290 BHJPCBQIGYUWNA-JEFHYQBXSA-N 460.917 4.680 30 40 JJEB C=CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OC 408575014 VLERLUAOGMTMIJ-LJQANCHMSA-N 460.943 4.913 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(Br)cc2)c1 408702395 BIIJHGGHOJITGK-OAQYLSRUSA-N 488.378 4.851 30 40 JJEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 408762389 KDNCXFHYGDRGRG-DHRITJCHSA-N 492.384 4.632 30 40 JJEB COc1cc(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OC 409290742 UWJFQPKJDLPWAO-UHFFFAOYSA-N 464.747 4.835 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccs1 4764890 WQEADQAEOHSGQV-JSVDNDDVSA-N 457.592 4.627 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)n(C[C@@H]2CCCO2)c1C 8860853 QDSQHODCDGIAAM-RXVVDRJESA-N 463.607 4.541 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(CC)CC)c1 9271527 AORSKKPZAJSWCE-MOBKVPTQSA-N 456.608 4.691 30 40 JJEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCc1ccc(C(=O)OC)o1 12609580 YFXKAIIABIXAKL-LUOAPIJWSA-N 463.412 4.904 30 40 JJEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3F)C(=O)N2Cc2ccco2)cc1 13139354 RLSZUXFYPBXFOS-KHUIZHDGSA-N 453.495 4.588 30 40 JJEB COc1cccc(CN2COc3ccc4c(c3C2)O/C(=C\c2ccc(OC)c(OC)c2OC)C4=O)c1 13719626 BBEZBBLGGYMZSC-CFRMEGHHSA-N 489.524 4.689 30 40 JJEB O=C(/C=C\c1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21 15946268 YANQFFWZUKENCW-PUYIVULQSA-N 475.928 4.518 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cc(OC)ccc1OC 20135277 GHIJKSUAISIUHB-VWLOTQADSA-N 492.572 4.760 30 40 JJEB C=CCN(C(=O)c1cc(S(=O)(=O)N2CCCC[C@@H]2C)ccc1C)c1nc2c(s1)CCCC2 23996005 XPRSVIUQRYXIPT-SFHVURJKSA-N 473.664 4.726 30 40 JJEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1ccc(OC2CCCC2)cc1 40073537 QTHOADMYKGKKMV-UHFFFAOYSA-N 455.580 4.511 30 40 JJEB N#Cc1cc(S(=O)(=O)N(Cc2ccccn2)Cc2ccc(Br)cc2F)ccc1Cl 48308867 VUVYQTYAMOQYPL-UHFFFAOYSA-N 494.773 4.899 30 40 JJEB COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)Nc3ccccc3)cc1)=C2 49543190 LTPDUASGMACPPN-UHFFFAOYSA-N 471.513 4.780 30 40 JJEB biogenic COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)CCc3ccccc3)cc1)=C2 49543443 QYORHEIRBXJKBD-UHFFFAOYSA-N 484.552 4.707 30 40 JJEB biogenic COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(C)c(NC(=O)c3ccccc3)c1)=C2 79189214 NLGYCFOWIJPDMN-UHFFFAOYSA-N 470.525 4.696 30 40 JJEB biogenic COC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(OC)cc3)N(CC(C)C)C2=O)cc1OC 97466939 BYIQCUXYCRDBOZ-KPKWOQODSA-N 484.574 4.516 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 102864087 KGHHTTBHMGAFEQ-NXLSWJSLSA-N 450.579 4.582 30 40 JJEB Cc1ccc2c(c1)[C@@H]1C[N@+](C)(CC(=O)Nc3ccc(F)cc3)CC[C@@H]1N2C(=O)c1ccc(F)cc1 245285638 YCLLUAGTCZSCSF-GADKUWDNSA-O 476.547 4.875 30 40 JJEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1OC 408901266 CTZNPRFLHYBMIR-SFQUDFHCSA-N 460.374 4.876 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O 409093113 XQVSHRJJGIFDTK-LGMDPLHJSA-N 459.608 4.945 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C 409341558 FHCJWOHRFJFTCE-UHFFFAOYSA-N 484.025 4.902 30 40 JJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OC(C)C 409355967 FSDLQRCTNHFLFZ-UHFFFAOYSA-N 480.746 4.586 30 40 JJEB COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc(Cl)c(Cl)c1 409407206 SQTNYGQBRKBGCF-LATRNWQMSA-N 471.340 4.722 30 40 JJEB CCc1sc2nc(SCC(=O)N[C@](C)(C#N)C(C)C)n(Cc3ccc(C)cc3)c(=O)c2c1C 3352522 XFCWCYQUHJSSHQ-RUZDIDTESA-N 482.675 4.832 30 40 JJEB C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(COc4ccc(Cl)cc4)n3C)c2C#N)C1 3401691 MTYFFOXEBSHBFX-CYBMUJFWSA-N 488.038 4.836 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C(F)(F)F)cc1 4762876 XFSTXMVKJPURGL-DYHNYNMBSA-N 491.506 4.804 30 40 JJEB C=CCn1c(-c2ccc(OCC)cc2)cs/c1=N\N=C/c1cc(OC)c(OC)c(OC)c1 8694282 UNBLGOFYJAGURV-LNTLFROUSA-N 453.564 4.762 30 40 JJEB C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccccc2O)c2nc3ccccc3nc12 8871178 MXMGUMSIHLRXJG-UGGDBLJYSA-N 478.556 4.506 30 40 JJEB N#Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)sc2c1CCC2 9119588 FZUHWUOWYBYPCA-UHFFFAOYSA-N 476.558 4.677 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 9124423 QRZSIYYMOIGMID-OYHNWAKOSA-N 474.538 4.814 30 40 JJEB CCCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(OC(F)F)cc1 9373337 FGUHTJNSHWTILW-PVCXERSVSA-N 478.477 4.567 30 40 JJEB N#CCSc1nc(SCC(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)s1 12376515 PBWGSFOCNRKGRM-UHFFFAOYSA-N 470.597 4.951 30 40 JJEB COc1ccc(N(Cc2c(C#N)c(C)nn2-c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 13014409 BHOGIFHELYWNCE-UHFFFAOYSA-N 472.570 4.765 30 40 JJEB COC(=O)/C=C1/S/C(=N\c2cccc(C(F)(F)F)c2)N(CCc2ccc(F)cc2)C1=O 13879959 CZLJIXFRJJCRNC-ZDMHJEDOSA-N 452.429 4.707 30 40 JJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 14133307 JXPOLPXCBCCRIM-UHFFFAOYSA-N 479.631 4.894 30 40 JJEB COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2ccc(OC(=O)N(C)C)c(OC)c2)ccc1O 16363096 KIUHGYIWFVURFQ-JFLMPSFJSA-N 474.517 4.844 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 20219450 IWHIWQYAIIEKID-RUZDIDTESA-N 478.589 4.569 30 40 JJEB O=C1/C(=C/NCc2ccccc2Cl)S(=O)(=O)N(Cc2ccc(F)cc2)c2ccsc21 20575807 RPYZSBXBUHEYJB-UNOMPAQXSA-N 462.955 4.705 30 40 JJEB C[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1C(=O)CS/C1=C\C(=O)C(C)(C)C 21192231 CMUNISDWFXKSNQ-PGECNJAHSA-N 452.576 4.625 30 40 JJEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C(/C)c2ccccc2Cl)cc1 33737643 IOGKNQJSTYKKCU-UCQKPKSFSA-N 474.926 4.894 30 40 JJEB O=C1C(=O)N(c2ccc(O)cc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069926 JJVHGVSSKMYLAW-YDJIHCHBSA-N 450.288 4.781 30 40 JJEB CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccc3OCC)n2CC)c(C#N)c1C 408526799 GHKDHNRMRBLQKS-UHFFFAOYSA-N 499.618 4.513 30 40 JJEB Fc1cccc(Cl)c1COc1ccc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 408604277 UQMJPKJSPVHWBD-NTFVMDSBSA-N 495.990 4.890 30 40 JJEB CCOc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)cc1 408774931 DOMYKQKPEHHGIZ-LPYMAVHISA-N 463.353 4.670 30 40 JJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1ccccc1Cl 409344913 JNYLWCCNTUTWCC-UHFFFAOYSA-N 470.312 4.879 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OC 1531297641 MNWJCANSARIXCZ-KIQCMGJBSA-N 457.372 4.629 30 40 JJEB Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1 2336168 SPLIAOFEUCLJBC-OKCVXOCRSA-N 456.525 4.808 30 40 JJEB O=S(=O)(Nc1cnc2ccccc2n1)c1ccc(/N=C(\O)c2ccc(Br)cc2)cc1 2739161 LRQAHHCPCNMEKL-UHFFFAOYSA-N 483.347 4.829 30 40 JJEB CCOC(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3ccc(N(CC)CC)cc3OC)S2)cc1 3769827 AVWXIMPYLJOOOL-KGENOOAVSA-N 453.564 4.610 30 40 JJEB Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)o1 9257078 PRWOCVOIEIALNA-UHFFFAOYSA-N 465.510 4.846 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C 9380426 RKOOSLFNZZVIFJ-HSZRJFAPSA-N 482.533 4.697 30 40 JJEB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 12140066 QMGNLOAQZZSXPA-UHFFFAOYSA-N 457.621 4.704 30 40 JJEB O=S(=O)(/C=C/c1ccccc1)N1CCC(/C(O)=N/Cc2ccc(OC(F)(F)F)cc2)CC1 12766042 UPXDTQZFLRHRGN-NTCAYCPXSA-N 468.497 4.754 30 40 JJEB C#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3cccc(C(=O)O)c3)c(OCC)c2)C1=O 15012939 GNSYHJROJIWIFV-UNOMPAQXSA-N 471.918 4.685 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 59409851 HMGVYGVXOSDALV-GLSXFONOSA-N 494.632 4.697 30 40 JJEB CC(C)C[C@H](NC(=O)Cn1cc(C#N)c(=O)c2cc(Br)ccc21)c1ccccc1 78404353 XTDQMFODKSHQKZ-FQEVSTJZSA-N 452.352 4.539 30 40 JJEB CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1 95482818 NECFJOOFKMJVEY-BJUXRVGASA-N 452.363 4.982 30 40 JJEB CN1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)S/C1=N/c1ccc(N2CCOCC2)cc1 101645561 BPRQSMHENKSILB-WFFFFOTMSA-N 470.554 4.889 30 40 JJEB CC(=N/NC(=S)NC1CCCCC1)/C(CC/C(C)=N/NC(=S)NC1CCCCC1)=C(\C)O 104064318 UPVGCCKTZUBBGU-XKTQESQWSA-N 480.748 4.944 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1 409355022 BGHQBKGVPGBBOP-AWEZNQCLSA-N 490.416 4.993 30 40 JJEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)OC 1531382886 RIEVMWHDIJWLLV-ZTLXJKOPSA-N 497.551 4.623 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 633842 FUVAKCZORZWLIM-UHFFFAOYSA-N 494.379 4.571 30 40 JJEB O=C(c1cccs1)N1CCN(c2ccc(/N=C/c3cc(Cl)cc([N+](=O)[O-])c3O)cc2)CC1 1863573 MKPBFMZNVICCPT-ZVHZXABRSA-N 470.938 4.728 30 40 JJEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Br 2141989 MRIVCDUNFFSPMF-UNOMPAQXSA-N 487.375 4.997 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(OC)c(OC)c2)cc1C 9359604 ZFCKYRVYFCOBDX-VWLOTQADSA-N 497.588 4.806 30 40 JJEB C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC(C(=O)Nc2ccccc2)CC1 9605675 VJIQUTKPYOJNMW-QGZVFWFLSA-N 450.608 4.566 30 40 JJEB CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2CC23CC4CC(CC(C4)C2)C3)cc1 9846277 UYKHDQDMFRJJME-GQTZKABRSA-N 482.602 4.700 30 40 JJEB C=CCN(C(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC)c1nc2c(s1)CCCC2 15968831 NHAMSHOJLRWOTQ-UHFFFAOYSA-N 487.581 4.660 30 40 JJEB COc1cccc(/C=N/Nc2nnc(N/N=C/c3cccc(OC)c3OC)c3ccccc23)c1OC 17418780 YFJUIJDONAIVMR-DPCVLPDWSA-N 486.532 4.556 30 40 JJEB CC1(C)CC(/N=C/c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)CC(C)(C)N1 18068097 DBNIPKKGJWTSPC-OPEKNORGSA-N 451.518 4.522 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cccc(Br)c2)cc1OC 18197680 JZEWJMXUWDHCOO-XOBRGWDASA-N 496.361 4.853 30 40 JJEB COc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4cccc(C)c4C)c(N)c23)cc1OC 25326600 ZACNIGRMJHLVGQ-UHFFFAOYSA-N 473.558 4.886 30 40 JJEB COc1ccc(CCn2cnc3c(c2=N)[C@@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)O3)cc1OC 101170851 FAEBHHJVRHAZPS-DEOSSOPVSA-N 485.584 4.790 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccc(Br)cc2)cc1 102648988 CTHLIVWXLWSUDA-JBCNATCCSA-N 486.362 4.824 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OCC 102882964 SKXDYESZQZZGAD-IUKMQXEJSA-N 480.605 4.638 30 40 JJEB Cc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)c2C)cc1Br 112265245 NGJGENBWJBPZQL-KKLARTMYSA-N 466.379 4.696 30 40 JJEB Cc1nnc(S/C(=C\c2ccc(OCc3ccc(C#N)cc3)c(Br)c2)C(=O)O)o1 408632100 VOQTUFOZLPYUMQ-NVMNQCDNSA-N 472.320 4.809 30 40 JJEB COc1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)ccc1OCC#N 408633088 LKQBNEMHJKFFTB-ZDLGFXPLSA-N 473.894 4.527 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(OS(=O)(=O)c3ccc4ccccc4c3)cc2)c([N+](=O)[O-])c1 408759546 GUQGNGXDIQPUQK-BUVRLJJBSA-N 492.469 4.870 30 40 JJEB Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1 408896148 PKSZGESMRIGRLQ-FOKLQQMPSA-N 455.268 4.726 30 40 JJEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(F)cc1 409276605 TZDKGMXOUSGMDE-UHFFFAOYSA-N 453.315 4.896 30 40 JJEB CC(C)OC(=O)COc1cc(N(C)C)ccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409283259 RTYWUMNIPWUYFN-UHFFFAOYSA-N 490.604 4.723 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(C(=O)O)cc2)c1 409289436 MTHZMWKJBITOBS-UHFFFAOYSA-N 492.329 4.627 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409360901 PLSLDBCEPHEEJQ-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2ccccc2I)n1 704834 WXQRHANNKOBKLD-UHFFFAOYSA-N 477.249 4.616 30 40 JJEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)O[C@@H]2CCCCC2=O)c1 3292585 OOJXKZCYWZMUQY-OAQYLSRUSA-N 481.492 4.755 30 40 JJEB CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C 4995379 YJXDGWUNRYLINJ-UTFFKMCCSA-N 482.573 4.561 30 40 JJEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C 8918621 ZJCXWOWYLYXMPD-CJTLBTNESA-N 465.638 4.784 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9046579 ORPPJQLDNYTZEV-HOGKFDNTSA-N 456.608 4.691 30 40 JJEB CCCCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222236 JMXHHXJJLLDSOC-XHLNEMQHSA-N 480.355 4.677 30 40 JJEB COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N/Nc4ccccc4)C3=O)n2)cc1 9762308 YZEXJBCIHQQQKF-NFFVHWSESA-N 498.524 4.946 30 40 JJEB C/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1cc(Br)c(O)c(Br)c1 12660965 RBHUSVOPBINOHH-AJJSMMKWSA-N 485.176 4.999 30 40 JJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1ccccc1F 19798443 ZNIJEVKCFFYEBL-RYTUXRKISA-N 491.559 4.918 30 40 JJEB CC(C)(C)c1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20171194 WOIVQWXBACNVFR-UDKPXMKSSA-N 488.628 4.684 30 40 JJEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)ccc1O 100885217 OATIGDYYXJZBSP-FQEVSTJZSA-N 495.988 4.994 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1C 102502098 LHANDJCABWBEHV-HOGKFDNTSA-N 456.608 4.609 30 40 JJEB CC(=O)N[C@H](C)CCC(=O)/C(C)=C1\C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 118918607 VBLIDSOPUZSKNA-OGLGYCHOSA-N 455.639 4.680 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)s1 225796452 QAUHYSQSZZFPAQ-UHFFFAOYSA-N 481.024 4.831 30 40 JJEB CCN1C(=O)/C(=C/c2ccc(N3CCCC3)c(F)c2)SC1=Nc1ccc(N2CCOCC2)cc1 254483859 PIYBJPUOMKOFNU-CLFKIUQGSA-N 480.609 4.886 30 40 JJEB Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(O)c(I)c3)S2)c1C 408964782 SDGVZHCGTSKCDG-SXGWCWSVSA-N 450.301 4.505 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc(C)c3)c(OCC)c2)C1=O 409126985 IKNMTRDZYTYNTB-XDHOZWIPSA-N 471.351 4.814 30 40 JJEB CCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409298874 PTOIKQNCLKZMIN-LJQANCHMSA-N 490.604 4.723 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409354512 GSFRFELDNUWIJV-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB O=C1C(=C2c3ccccc3C(=O)[C@@H]2c2cc(Cl)c([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)c2ccccc21 4265532 YMBWUGFPQGCOEU-HXUWFJFHSA-N 474.812 4.969 30 40 JJEB biogenic CC1C/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)C1 6146542 FDSGONMKYOKTPX-NTDJFUTDSA-N 458.602 4.826 30 40 JJEB CCCCOc1cc(/C=C2\S/C(=N/S(=O)(=O)c3ccc(C)cc3)N(CC)C2=O)ccc1OC 8951631 ZAIWKRUEEPVESM-YFGQCYJXSA-N 488.631 4.864 30 40 JJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 8987067 ODUUEJQNVKJFTN-NPJIAGGLSA-N 480.605 4.634 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 9359771 XSTVRGWUVNVOOX-IQMFZBJNSA-N 460.917 4.837 30 40 JJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c(OC)c1OC 9483690 PVLWLSKVKLDCMF-HSZRJFAPSA-N 450.535 4.875 30 40 JJEB N#C[C@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 12377392 XWPIVQVLHHEYOD-TTZMFTMZSA-N 471.919 4.725 30 40 JJEB COC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 14163314 NUORVLBZCUCUCC-VWLOTQADSA-N 480.561 4.502 30 40 JJEB O=C(/C=C\c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21 15946266 YANQFFWZUKENCW-YIXIQFHRSA-N 475.928 4.518 30 40 JJEB CCN(CC)c1nc(N/N=C\c2ccc([N+](=O)[O-])cc2)nc(Nc2ccc(C)c(Cl)c2)n1 32929306 KTNRWVDYOPNRHN-QRVIBDJDSA-N 454.922 4.777 30 40 JJEB CCN1C(=O)/C(=C\c2cc(Br)c(OC)c(OC)c2)S/C1=N\c1ccc(C(=O)O)cc1 33705189 HGKUHFVNMFUIKK-ZRXYRDEMSA-N 491.363 4.788 30 40 JJEB C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)N(C)C(=O)N(c4ccccc4)C3=O)c2C)cc1 59138850 YJKCREYCNNJONB-JJIBRWJFSA-N 455.514 4.668 30 40 JJEB N#CC(/C(O)=N/c1ccc(SC(F)F)cc1)=c1/s/c(=C/c2ccco2)c(=O)n1-c1ccccc1 96793272 QDHGXYGWTVLRSI-CWNTWMSNSA-N 495.532 4.598 30 40 JJEB Cn1c(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)nc2ccccc21 102055129 IVPKNLASMIHFQI-JTQLQIEISA-N 459.215 4.547 30 40 JJEB CC(=O)c1ccc(/N=C2\SCCCN2C(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)cc1 102380441 OTJAUCKDMAAZRR-LCUIJRPUSA-N 480.977 4.664 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102483297 NFCPZANCSWHEHJ-ZHHPLPSFSA-N 479.964 4.837 30 40 JJEB O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(Br)cc1 102856527 YCPGFLJECJVUDY-YDJIHCHBSA-N 472.335 4.516 30 40 JJEB COc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102877911 WBAHCJNQQFWYOB-WOOAAIBNSA-N 450.447 4.663 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc(OCC)c1OC 108085343 YOVVHVMUXVLEOT-RGVLZGJSSA-N 488.512 4.776 30 40 JJEB C#CCOC(=O)c1cc(I)c(OCc2ccc(F)cc2Cl)c(OCC)c1 216834663 GUEVYAHFDIZUNA-UHFFFAOYSA-N 488.680 4.851 30 40 JJEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(Cl)cc2)S1(=O)=O 224571597 LMRSIIDFOPPSEX-UHFFFAOYSA-N 495.000 4.630 30 40 JJEB O=C1NC(=Nc2ccccc2Br)S/C1=C/c1cc(Br)ccc1O 408748404 DAFFIARFVDAATN-RIYZIHGNSA-N 454.143 4.809 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OCC)c1OC 409170247 UYSDFQBHJAFMKL-KGENOOAVSA-N 466.559 4.806 30 40 JJEB C#CCOc1c(CC=C)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC 409297746 MHGCIPJSGNAIFU-UHFFFAOYSA-N 494.389 4.743 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1cccs1 2758791 SWIJNQFWJWRKED-CMJOXMDJSA-N 457.979 4.953 30 40 JJEB C=CCn1c(COc2ccccc2C)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9289701 GHVRMOFYJZMYEA-UHFFFAOYSA-N 452.624 4.529 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2OC)cc1 9411199 ZNXUMLSZDWNUDF-DEOSSOPVSA-N 488.540 4.666 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccc(OC)cc1 9496905 XFRTWCNAPAEPIG-UHFFFAOYSA-N 473.396 4.941 30 40 JJEB N#Cc1ccc(NC(=O)Cn2c(CN3CCCCC3)nc3scc(-c4cccs4)c3c2=O)cc1 9531261 PDXTYYMSFAQGJI-UHFFFAOYSA-N 489.626 4.683 30 40 JJEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Cl)cc1 12562698 LEDMHMLBGFBQKM-LPYMAVHISA-N 460.899 4.504 30 40 JJEB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2 14269661 UYRVUYHHMUMENP-UHFFFAOYSA-N 464.410 4.705 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(F)c(Cl)c3)C(C)=C2C(=O)OC)cc1OC 14413790 FBVWPXWYXWWSGI-BOPFTXTBSA-N 457.885 4.930 30 40 JJEB CCOc1cc(Br)c(Br)c(/C=N/c2ccc(CN3CCOCC3)cc2)c1O 16688124 GOYSTUDUTJVFCN-FSJBWODESA-N 498.215 4.899 30 40 JJEB O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)n1nc(SCc3ccccn3)nc1N2 18198781 DKTBNJREEFJSJJ-IBGZPJMESA-N 468.380 4.750 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)c1 20266919 RGHKQKGMZCKCEH-NIYFSFCBSA-N 492.616 4.719 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 24303466 HHOWEKLPTIKGID-DEOSSOPVSA-N 464.606 4.831 30 40 JJEB COc1ccc(NS(=O)(=O)c2cccc(C(=O)[C@H](C#N)c3nc4ccccc4s3)c2)cc1 32682241 HNTBGZLNNLJADQ-IBGZPJMESA-N 463.540 4.596 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2OC)cc1OC 35147130 HBZGAEDYSIAPLD-AREMUKBSSA-N 487.552 4.842 30 40 JJEB COc1cc([N+](=O)[O-])ccc1N/N=C1/C(=O)N(c2nc(-c3ccc(Cl)cc3)cs2)N=C1C 100527881 PBOZYLPAPZNWGK-HKOYGPOVSA-N 470.898 4.571 30 40 JJEB O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316832 LJZKLHPSFRBXLX-MALQWJOCSA-N 494.988 4.931 30 40 JJEB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)cc1 222876854 GAGGBBSNLQRSBZ-UHFFFAOYSA-N 459.571 4.922 30 40 JJEB C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccc(C)cc3)cc2)C1=O 408834989 WMRRKAADIJSDIF-PCLIKHOPSA-N 498.535 4.814 30 40 JJEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1OC 408982623 IMXZIYZGHADKCI-SXGWCWSVSA-N 489.753 4.814 30 40 JJEB CCOC(=O)Cn1c(C)c(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)c2ccccc21 409051844 BVFQZEYZFAOUBV-WAWHQBRESA-N 491.569 4.835 30 40 JJEB C/C=C1/C[N@+]2(CC(=O)c3ccc(OC)cc3)CC[C@@]34C(=Nc5c(O)cccc53)/C(=C/O)[C@H]1C[C@@H]42 524729320 OFWAEPMQLHVFGW-VPJPOBJLSA-O 457.550 4.618 30 40 JJEB biogenic C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 1465533 RZEPOAQJEUPVCW-CQSZACIVSA-N 455.605 4.508 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 8922243 FIJYBGMWUGEJIE-XMMPIXPASA-N 464.606 4.831 30 40 JJEB Cc1ccc2nc(-c3ccc(NC(=O)C[C@@H]4S/C(=N\Cc5ccco5)NC4=O)cc3)sc2c1 9632107 OOUNJAXFOOULDH-FQEVSTJZSA-N 476.583 4.981 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2cccc(Cl)c2Cl)cc1OC 18199124 IHMUZTFLGFRJHK-GTJPDFRWSA-N 486.359 4.600 30 40 JJEB N#Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2Cl)c1 57487845 OOBSYLUJIIWYIW-UHFFFAOYSA-N 452.948 4.703 30 40 JJEB COc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2cccs2)cc1 100129159 OQGUIDHTXCAROZ-XMVGPFMNSA-N 451.573 4.917 30 40 JJEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc3c(c2)OCO3)/C1=C(\O)c1ccc(F)cc1 102540527 JWTYGXYYPSGIIK-JBCNATCCSA-N 492.459 4.930 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 102799150 OHHUEEYCURYFMC-MOBKVPTQSA-N 493.537 4.568 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1cc(Br)ccc1O 408599956 PMQCZNXFEKFDDW-UHFFFAOYSA-N 487.379 4.533 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)C1=O 409141192 HTBSSOZSHUKZJF-LICLKQGHSA-N 465.706 4.899 30 40 JJEB C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)=O 409325528 ZRMHDPBGKMFMSR-UHFFFAOYSA-N 498.377 4.656 30 40 JJEB COc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCC(=O)Nc1ccccc1 409334547 GYLUVPHJPTWDBB-GHWCWRRZSA-N 465.556 4.587 30 40 JJEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Cl)c1)c1cc2ccccc2o1 702983 DHNCBYPCIYMLPO-QFIPXVFZSA-N 461.905 4.951 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(O)c(OC)c2)cc1 1413517 BKLWLDLCKXMOIV-AREMUKBSSA-N 498.535 4.712 30 40 JJEB COc1c2c(c(OC)c3occc13)O[C@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2=O 2139612 LYIZXAZAVJKRNW-ZDUSSCGKSA-N 482.251 4.572 30 40 JJEB biogenic O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1Cl 8438541 PUVUUGPEDVNUIO-SFHVURJKSA-N 452.265 4.576 30 40 JJEB C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OC(=O)c3ccc4c(c3)OCO4)ccc2C1=O 8789360 DGCBKVTWLWOLGI-JNXALSOLSA-N 454.434 4.958 30 40 JJEB biogenic CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc(F)cc1 8920378 QRZOCEKVXBZYCS-ZHHPLPSFSA-N 450.510 4.726 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 9046481 IJHWFEKHXAFZBR-DEOSSOPVSA-N 464.606 4.913 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccc(Br)cc1 9145709 FTIDQTMFWFMLJV-UHFFFAOYSA-N 489.395 4.642 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 9437147 VOYSZAHOVHCKRG-NPJIAGGLSA-N 480.605 4.636 30 40 JJEB C=CCn1c(SCc2nc(-c3cccc(Cl)c3)no2)nnc1[C@H]1COc2ccccc2O1 9478364 JFWDXHDHRKUDIM-GOSISDBHSA-N 467.938 4.972 30 40 JJEB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3oc(C)c(C)c3C#N)c3ccccc3n2)cc1 10217074 AILPVZKEZQMACX-UHFFFAOYSA-N 455.470 4.787 30 40 JJEB COc1cc(/C=C2/CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC 17293287 OXIWSGTZUCVQPH-OMYAATJGSA-N 454.519 4.958 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN(CC)CC)c1 20310721 VINTUMNXZNWTGI-RUZDIDTESA-N 480.605 4.800 30 40 JJEB C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccc(Br)cc2)c1=O 28538369 MHBOZILSMZFRQY-UHFFFAOYSA-N 489.395 4.640 30 40 JJEB CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1 33933382 WIKQDQCTOAGHNF-PBPSECFOSA-N 455.601 4.893 30 40 JJEB C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(Br)c(C)c3)C(=O)N=C2O)cc1OC 59861665 YDYATFNHYOZKSM-LFIBNONCSA-N 471.307 4.838 30 40 JJEB Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccccc3SCc3ccc(C#N)cc3)CC2)c1C 62284439 LYQGXKUNUDDDAJ-UHFFFAOYSA-N 498.652 4.864 30 40 JJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(Cc4ccccc4)c(=N)c32)cc1OC 101118219 RXGDXVPHNXZPIM-HSZRJFAPSA-N 471.557 4.596 30 40 JJEB CC/N=C1/S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C(=O)N1CC 408930229 UIXBKKKXSVYZAO-IZSQXYTLSA-N 455.536 4.885 30 40 JJEB Cc1ccccc1NC(=O)COc1cccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1 409261403 BQULIFOYOSFCMM-UHFFFAOYSA-N 456.542 4.714 30 40 JJEB COC(=O)[C@@H](C)Oc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1 409281768 OCYRJCQEKKHVGF-MRXNPFEDSA-N 495.457 4.905 30 40 JJEB Cc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1[C@H](C)C(=O)O 409404902 RIFLMLCXQUBCAR-GOSISDBHSA-N 450.498 4.854 30 40 JJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3C(=O)COc4ccc(Cl)cc43)c2C#N)C1 409412619 VHVRVTLZXISZKA-ZDUSSCGKSA-N 457.983 4.788 30 40 JJEB COc1ccc2occ([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccc(C)o3)C5=O)c(=O)c2c1 604405883 SPRVYIGHUBIFFW-DDJHGGCISA-N 470.433 4.760 30 40 JJEB biogenic O=C1C[C@@H](c2coc3ccccc3c2=O)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCO4)C3=O)O1 1081802615 BHTLEQIURMBADD-LVGSUZFTSA-N 480.428 4.579 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 9042472 IBMSTBDXBBZRKO-RUZDIDTESA-N 480.605 4.793 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3C)cc2)[C@@H]1c1ccncc1 9425031 FLAWIAALTJYJSC-VWLOTQADSA-N 472.541 4.584 30 40 JJEB Cc1nc2cc(C(=O)O[C@H](C)C(=O)N(CCC#N)c3ccccc3)ccc2n1-c1ccccc1 10992615 OHKKMLTUDYLBEM-LJQANCHMSA-N 452.514 4.826 30 40 JJEB Cc1c(Cl)cccc1-n1ccnc1SCC(=O)NCCSCc1ccccc1C#N 12540570 PDNFUUQBZQPUMG-UHFFFAOYSA-N 457.024 4.848 30 40 JJEB O=C(C(=CNc1cc2c(=O)oc3ccccc3c2oc1=O)C(=O)c1ccccc1)c1ccccc1 12959514 JDMQABMGUGHQLC-UHFFFAOYSA-N 463.445 4.961 30 40 JJEB Cc1nn(-c2ccccc2C(=O)O)c2c1[C@H](c1ncc[nH]1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18198900 KYSNMWFLIUPIHS-PEBXRYMYSA-N 471.542 4.622 30 40 JJEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)s1 101101348 LMUTUYOJHQLZBG-GHNGSUTGSA-N 484.375 4.539 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)ccc1OCc1ccc(Cl)cc1 105509634 ZZVKKXJKCREMIM-VHJZRFDXSA-N 464.949 4.849 30 40 JJEB CCCCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OCC)c2)S/C1=N\c1ccc(C)cc1 408911085 IVKPTZFYDBDKAT-NUVWRXCPSA-N 467.591 4.662 30 40 JJEB CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1cccc(F)c1 8653712 LRYMZIQDOPTQCD-JJXNMMKVSA-N 450.333 4.568 30 40 JJEB C=CCN1C(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)SC1=S 8872361 HMVTZZKDCCGCNU-VCHYOVAHSA-N 473.488 4.691 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(F)c2)cc1OC 8926808 NRRGQIQJFPUHQW-DEOSSOPVSA-N 461.489 4.664 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cc(OC)c(O)c(OC)c2)cc1 9547615 HHEOONDOQXWJSV-IQMFZBJNSA-N 462.502 4.673 30 40 JJEB Cc1cc(N/C(=N\S(=O)(=O)c2cc(F)ccc2F)c2ccccc2)n(-c2ccccc2)n1 13120438 WDIHGAVNVBVXDO-UHFFFAOYSA-N 452.486 4.707 30 40 JJEB CCCC[C@@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O 51366997 PTTVGUDRVWHQJS-MNWLEOAJSA-N 455.580 4.737 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)cc2)cc1 102804664 KPMMADOYNQAGBA-GHNGSUTGSA-N 455.923 4.525 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 408626281 WBDLUQLUTBGLLK-UHFFFAOYSA-N 463.770 4.616 30 40 JJEB C=CCOc1c(Br)cc(/C=C(\Sc2nnc(C)o2)C(=O)O)cc1Br 408632209 ORYLLZFZKITLLG-GHXNOFRVSA-N 476.146 4.686 30 40 JJEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)o1 408799124 YDDVTNKVJZEKPM-VNSYZNKPSA-N 479.470 4.795 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCc2ccc(C)cc2)C1=O 409092166 VZVVZBRTINRNCP-ZHZULCJRSA-N 451.544 4.532 30 40 JJEB COc1cc(N2CCCC2)c(OC)cc1/C=N\c1ccc(I)c(C)c1 409095116 GUNIKBZBTBXWHD-XKZIYDEJSA-N 450.320 4.968 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccc(Cl)cc1 409138345 AGUBAPDYDFJFAZ-QFIPXVFZSA-N 483.948 4.782 30 40 JJEB O=C(O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl 409307712 UUVFUGUKZFKCBZ-UHFFFAOYSA-N 473.872 4.809 30 40 JJEB CCOC(=O)C1=C(N)N(c2cccc(C)c2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1 1436914 PWPJGIJFLGFKJP-HSZRJFAPSA-N 460.574 4.984 30 40 JJEB CCCCOc1ccccc1[C@H]1C(C(=O)O[C@@H](C)CC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 4766269 VVGKVIVMULHCIP-JXTCGWGKSA-N 483.605 4.820 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@@H]2c2cccnc2)o1 9244032 KMDIHWRPVHINCA-LJQANCHMSA-N 490.566 4.910 30 40 JJEB O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H]1c1ccco1)c1ccco1 9356938 QOFBUCDPCXXJCD-QGZVFWFLSA-N 465.512 4.799 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(Cl)cc1 9436200 LJXIQNPNWLJCEV-ZHHPLPSFSA-N 470.997 4.891 30 40 JJEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(=O)N1C[C@H](C)O[C@@H](C)C1 9442157 TUFGCXHCKNRGAK-PCCBWWKXSA-N 492.645 4.827 30 40 JJEB COc1ccc(N2COc3ccc4c(c3C2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C4=O)cc1 13731927 AKVTWOKZIVIXHG-JJFYIABZSA-N 475.497 4.694 30 40 JJEB CCCCOc1ccc(/C=C2\S/C(=N\S(=O)(=O)c3ccc(F)cc3)N(CC)C2=O)cc1OC 13843712 WSWYNQRICLCGFW-YVADOFBFSA-N 492.594 4.694 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(Cl)c(Cl)c2)cc1OC 18199043 JNOFOZIGBXTKBE-ASSNKEHSSA-N 486.359 4.600 30 40 JJEB O=C(Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1)c1ccc(Br)cc1 59387026 VYGGFFPMLHGFFN-UHFFFAOYSA-N 452.149 4.842 30 40 JJEB O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1Cl 102517650 AUDMNUTZXJDBNM-HVESIFNPSA-N 454.693 4.543 30 40 JJEB COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2ccc3c(c2)OCO3)ccc1O 408720679 BZNPISQUVLRJEB-YSURURNPSA-N 466.291 4.957 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cccc(OS(=O)(=O)c4ccccc4[N+](=O)[O-])c3)S2)cc1 408890778 YZXRXIDLRYEBQC-ZHZULCJRSA-N 495.538 4.563 30 40 JJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCC(=O)Nc1ccccc1 409100625 QWYZUZBRIZHKGV-DHRITJCHSA-N 469.885 4.505 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3OCc3ccc(C(=O)O)cc3)S2)cc1 409186345 ASUNOBVUOPJAPI-HMAPJEAMSA-N 490.537 4.873 30 40 JJEB C=CCOc1ccc(Br)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409286666 WTMBXQVAAJRJIU-UHFFFAOYSA-N 477.156 4.677 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](C)NC(=O)c1ccccc1 409348853 QOKXGHRTVQCXPZ-INIZCTEOSA-N 469.998 4.648 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409355143 JFGLTXGIBGYZTC-GOSISDBHSA-N 463.607 4.557 30 40 JJEB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)Nc3ccccc3C#N)cc12 3235705 RDZWAQFRUOKUEM-UHFFFAOYSA-N 450.907 4.716 30 40 JJEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 9244036 LXQOIRJFADMDLF-XMMPIXPASA-N 458.514 4.601 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(F)cc2)cc1C 9380111 YAYDFDIFBNWSRC-HSZRJFAPSA-N 455.526 4.928 30 40 JJEB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 9850985 LHMBEWDUDPATHS-LTRAUPRXSA-N 468.362 4.688 30 40 JJEB C=CCn1c(SCC(=O)N(CC)C[C@H]2COc3ccccc3O2)nnc1-c1ccc(Cl)cc1 12860260 MKHLNOPKRSLPGV-IBGZPJMESA-N 485.009 4.565 30 40 JJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(OCc3ccccc3)cc2)s1 16736870 KGKDMLHNOQVRFA-NRFANRHFSA-N 473.510 4.801 30 40 JJEB CCCCc1ccc2[nH]cc(CC/N=C(/c3ccc(C)cc3)C3C(=O)N(C)C(=O)N(C)C3=O)c2c1 16957094 NEPFURBVRYNSFE-GNVQSUKOSA-N 472.589 4.517 30 40 JJEB O=C(O)CCCCCCCCCCNC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O 20029615 HFXJPRQPHYGLOD-UHFFFAOYSA-N 474.561 4.864 30 40 JJEB CN(C)c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1 100252201 VGIRHZXDYLINOI-LGUFXXKBSA-N 499.637 4.576 30 40 JJEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)c1 102888137 DDXKXMSVFWBTRH-MRJHHRETSA-N 453.878 4.572 30 40 JJEB O=C1C(=O)N(CCc2ccccc2)[C@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102894057 VVLJFWVTZLUPCJ-SBXHHDGASA-N 475.928 4.776 30 40 JJEB O=C(OCCC(F)(F)C(F)(F)Br)OCC(F)(F)C(F)(F)C(F)(F)F 169795817 POOVAHAZYHUKPW-UHFFFAOYSA-N 451.026 4.986 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 408602124 CJENGBIMHCLLEY-UHFFFAOYSA-N 456.951 4.739 30 40 JJEB COCCN1C(=O)/C(=C/c2cc(C)n(-c3ccccn3)c2C)SC1=Nc1ccc(OC)cc1 409237184 JWUDRGJXCDODPV-MTTLQMSQSA-N 462.575 4.748 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409358798 LHSSDVOLXVLUQB-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB C=CCOc1c(OC)cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC 1531282381 RMQYNROPPCPXDL-AFUMVMLFSA-N 486.366 4.576 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccs1 4764897 WQEADQAEOHSGQV-BPSNYSSFSA-N 457.592 4.627 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)nc1C 6144024 OWICAQQSQXANNF-IBGZPJMESA-N 496.491 4.855 30 40 JJEB N#Cc1oc2ccccc2c1NC(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl 8725879 IXVRMAWBPWJXFD-UHFFFAOYSA-N 478.965 4.870 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(C3CCCCC3)s2)nnc1-c1cccnc1 8883119 IQLNPQFIIUDMTE-AWEZNQCLSA-N 455.613 4.545 30 40 JJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)ccc1O 9313048 NLMXJSSXCHRBKO-WGDIFIGCSA-N 485.536 4.545 30 40 JJEB biogenic CN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc(Cl)cc1 9553445 IGTLFUSSUQFTHK-VGLIXDPASA-N 499.761 4.535 30 40 JJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc1 16661818 HOUMUCHJDBIVGQ-GOTSBPSXSA-N 499.658 4.654 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nnc(C(C)C)s2)cc1 16742129 MGUHXSGGBUEODS-QGZVFWFLSA-N 484.603 4.916 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1F 20132542 PBVJIXLOBZWDFZ-QHCPKHFHSA-N 450.510 4.882 30 40 JJEB C#CCOc1c(Br)cc([C@@H]2NCCc3cc(OCC)c(OCC)cc32)cc1OC 20494595 QGWLRKFYBIJAGV-QFIPXVFZSA-N 460.368 4.502 30 40 JJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccnc1 25181674 LDRWSCKJLJKGGC-RUZDIDTESA-N 479.621 4.961 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2OC)cc1OC 35163903 MHELPJWAMJKYBP-RUZDIDTESA-N 491.515 4.673 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)c1 102548736 MWUDNEPUQNSJBE-ONQGDUAMSA-N 499.563 4.911 30 40 JJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccc(OCc3ccccc3)cc2)no1 102554136 PMYZERAVSFFUTJ-ZHHPLPSFSA-N 456.454 4.781 30 40 JJEB N#CCSc1ccccc1NC(=O)COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 104573712 DAIIHOHOKASZPU-KILAXVPQSA-N 477.424 4.908 30 40 JJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(C)(C)C 409290158 KHQNBIQDVDGROD-UHFFFAOYSA-N 488.382 4.792 30 40 JJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409348849 PQRCWSQWKXUZOP-UHFFFAOYSA-N 495.630 4.594 30 40 JJEB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccc(C#N)cc2)c(OC)c1 409375836 PUGUBFBDCKRWNK-QHCPKHFHSA-N 461.543 4.914 30 40 JJEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCc1ccccc1 409406923 RQRTWNQNUNSOHY-WIHVIGOGSA-N 456.542 4.534 30 40 JJEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1c(Cl)cccc1Cl 657645 APMQXZZSYCBRJI-ZMOGYAJESA-N 465.358 4.893 30 40 JJEB CCOc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)cc1 2407376 XJKSSWBGJUDRLJ-LQKURTRISA-N 485.569 4.589 30 40 JJEB COc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(CC3CCCCC3)C3=C2C(=O)CC(C)(C)C3)c1 2419068 OMUDEHIVRGIQJP-VWLOTQADSA-N 492.538 4.792 30 40 JJEB Cc1ccc(S(=O)(=O)O/N=C(/c2cccnc2)c2ncc(C(F)(F)F)cc2Cl)cc1 3134920 LVDLZIZQFZQPLB-ONUIUJJFSA-N 455.845 4.615 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1 8894834 PRIJTLPRUBXILZ-NRFANRHFSA-N 450.878 4.984 30 40 JJEB COC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3ccc(I)cc3)c2C)cc1 9259272 OCGZOSHBPQWWNE-YDZHTSKRSA-N 473.314 4.931 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccc(OC(C)C)cc1 9271645 JSELYGNBHDXFNV-AYWGPLOBSA-N 454.567 4.529 30 40 JJEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC)[C@H]3c2cccs2)cc1OC 9805155 HQWLGOCNXDUKKO-HFJWLAOPSA-N 497.613 4.707 30 40 JJEB C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1 10692038 RFXGTXCWKXFWMS-UHFFFAOYSA-N 483.417 4.739 30 40 JJEB COc1ccc(OC)c(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)c1 13655483 HLJLWPCKRXPQFP-UUYOSTAYSA-N 472.902 4.741 30 40 JJEB Cc1cc(S[C@@H](C)C(=O)NC[C@@H](c2ccccc2)N(C)C)n2c(nc3ccccc32)c1C#N 32904872 JNFRDHNLMJACCA-MBSDFSHPSA-N 457.603 4.567 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OC)c(OCCCC)c2)S/C1=N/S(=O)(=O)c1cccs1 100974427 SCHQSAPAVQZZJV-HIZKOGFASA-N 492.644 4.783 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@@H]2c2cccnc2)o1 102890918 KMLZSCJLHKKZBX-LFVOPCPISA-N 490.566 4.753 30 40 JJEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)ccc1OCC(=O)O 408916463 CSMASYRVVFODCF-WBYAUDGUSA-N 478.526 4.946 30 40 JJEB COc1cccc(/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)c1O[C@H](C)C(=O)O 409245439 SXJOUKOIDDYWJV-PEOUJRNLSA-N 489.553 4.746 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409348773 PFXQBCCFPVRIFQ-AWEZNQCLSA-N 490.416 4.993 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccccc1F 2792791 MZXFOCQFDIPJPJ-WAIKUNEKSA-N 455.551 4.829 30 40 JJEB CCOC(=O)c1c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)sc2c1CCCC2 9934772 RSNYVAKDAPKNCJ-AWQFTUOYSA-N 453.314 4.931 30 40 JJEB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C#N)n1-c1ccc(C)cc1 9984318 IQKNRYLPXDJRCG-UHFFFAOYSA-N 455.543 4.854 30 40 JJEB CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1 13146819 CCPNBNPNOBGXFV-PFKXHYLTSA-N 485.656 4.673 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OCC 16741941 YLYPIZDQTOTDAF-AREMUKBSSA-N 490.600 4.870 30 40 JJEB C[C@H]1CN(S(=O)(=O)c2cccc(-c3csc(N/N=C/c4ccc(Cl)cc4)n3)c2)C[C@@H](C)O1 17250670 UIEYAWCMPMOZRC-KUGFSFKLSA-N 491.038 4.707 30 40 JJEB CC1(C)Cc2c(C#N)c(SCc3ccc(Br)cc3)nc(N3CCOCC3)c2CO1 19708341 AZICYNBADMRFMT-UHFFFAOYSA-N 474.424 4.696 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(Br)c2)cc1F 26459022 WGIAZHLAACMNBQ-HXUWFJFHSA-N 486.293 4.968 30 40 JJEB Cc1ccc(S(=O)(=O)N(/C=C2/Sc3ccccc3C2=O)c2ccc([N+](=O)[O-])cc2)cc1 83318768 OOJXVUNFEDCKLG-KGENOOAVSA-N 452.513 4.929 30 40 JJEB CCOc1ccc(/N=C2/S/C(=C\c3cc(Cl)c(OCC(=O)O)c(OC)c3)C(=O)N2CC)cc1 97464909 RAICZHOQLONACY-UNUVPQTFSA-N 490.965 4.835 30 40 JJEB O=C(Nc1ccccc1)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N\c2ccc(F)cc2)S1 100112301 OSCLIWCDRQTTCA-ZAROTGLESA-N 477.517 4.715 30 40 JJEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102482923 MISGFCNWVLDVBY-MRJHHRETSA-N 494.500 4.980 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 102681985 FFHIEUJJQVUSNH-LNMXKIQISA-N 452.919 4.746 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 408626302 WFMUOPZRGGNNPA-UHFFFAOYSA-N 456.951 4.739 30 40 JJEB CCOc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1OCC 408729724 IVWPODFVQGAHAP-OVVQPSECSA-N 464.587 4.982 30 40 JJEB CCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O 409231249 JBSDAVLJJCPXNY-HZHRSRAPSA-N 490.519 4.626 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F 863378 VPPFTGBMPUJQLJ-CRICUBBOSA-N 465.521 4.768 30 40 JJEB COc1cc([C@@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@@](C)(O)[C@@H]2C(C)=O)ccc1O 8856835 RFVHJIZLWILSIT-WXFUMESZSA-N 488.378 4.562 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nccn2-c2ccc(Cl)cc2)n(C[C@@H]2CCCO2)c1C 9201555 VYKYVEIDMOVWJL-IBGZPJMESA-N 469.998 4.726 30 40 JJEB COc1ccc(OCc2nnc(SCC(=O)[C@H](C#N)c3nc(C)cs3)n2-c2ccccc2)cc1 9469068 NAJXGXCVGLAEKP-FQEVSTJZSA-N 491.598 4.588 30 40 JJEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(Cc2ccc(F)cc2)C1=O)NCCc1ccccc1 9846357 VVEZVZOKADUQPV-SBGXGKRISA-N 461.562 4.706 30 40 JJEB N#Cc1ccc(/C=N/n2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2ccc(F)cc2F)cc1 12564366 VFAAEBXRISYVSY-GSYLRKHKSA-N 487.491 4.812 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)n(C[C@H]2CCCO2)c1C 12680164 PCYHSKLMYFGFPT-HOYKHHGWSA-N 480.659 4.865 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccccn2)cc1 15920464 YJKXIDCCMQXQMS-SANMLTNESA-N 497.551 4.791 30 40 JJEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C(C)C)cc2)cc(OC)c1OC 18198171 RZMJXSZPBRQXDB-CJAUYULYSA-N 474.561 4.843 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC)cc2)cc1C 24081051 TUVXMHAYMKPIRC-VWLOTQADSA-N 480.605 4.713 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc3ccccc23)cc1 26841383 QKZSGUFVVDWWGN-VWLOTQADSA-N 467.525 4.714 30 40 JJEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(C)cc2)c(OCC)c1 33381850 JXGKHUADVKPXBR-FSJBWODESA-N 450.402 4.553 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(/C)c2ccc3cc(OC)ccc3c2)c([N+](=O)[O-])c1 33687275 UHNMNHPHGFOZRL-JLPGSUDCSA-N 470.551 4.623 30 40 JJEB CCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 101462335 DGTUCYMEDZMPKR-UHFFFAOYSA-N 473.577 4.811 30 40 JJEB Cc1c(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c2ccccc2n1Cc1ccccc1C#N 106755926 PIHMXSZUHOKQCM-MYYYXRDXSA-N 498.608 4.919 30 40 JJEB C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 108996141 HSDZYFSTYLPCTE-OAHLLOKOSA-N 470.982 4.592 30 40 JJEB C#CCOc1ccc(Br)cc1[C@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccc(C)cc1 408568231 HYYIWZVWQBKCDP-FQEVSTJZSA-N 487.379 4.769 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1ccc(C)cc1 408695595 WORMFSXTYRWTSD-HZHRSRAPSA-N 474.557 4.716 30 40 JJEB COc1ccc(-c2ccc(/C=C3\SC(=Nc4ccccc4OC)NC3=O)o2)c([N+](=O)[O-])c1 408721689 XDGCIYICIJWSET-NDENLUEZSA-N 451.460 4.764 30 40 JJEB C#CCOc1c(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)cc(Br)cc1OC 408813690 DNMDMUGBBPNUFX-YVLHZVERSA-N 461.312 4.500 30 40 JJEB O=S(=O)(N/N=C\c1cccn1-c1cccc(Br)c1)c1ccc2ccccc2c1 409015083 YNFVPQYMXVBIPO-HAHDFKILSA-N 454.349 4.705 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O 409052234 GVZHXUFNJIGCFM-YBEGLDIGSA-N 478.353 4.869 30 40 JJEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCC 409167470 MEBVGUWBGFQZPE-SRZZPIQSSA-N 497.370 4.968 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)c(OC)c1 409320302 CQMQSPQXJPWPPO-CYBMUJFWSA-N 474.355 4.581 30 40 JJEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(OCc2ccccc2)cc1 409349349 QAGGJWDXDAVUQJ-UHFFFAOYSA-N 464.525 4.971 30 40 JJEB O=S(=O)(N/N=C/c1cccc(Oc2nc(Cl)ncc2F)c1)c1ccc2ccccc2c1 2313624 OCWMUFPDJFXVLC-BRJLIKDPSA-N 456.886 4.527 30 40 JJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 2454001 HLGYVVLXPZCKFK-UHFFFAOYSA-N 473.396 4.845 30 40 JJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(C)=O)cc2)c1 2619414 CORDJAFVRSWFCS-UHFFFAOYSA-N 483.977 4.932 30 40 JJEB O=C(Cn1cc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)c2ccccc21)Nc1ccccc1 9293325 ZCJLPTWUBLBAAT-MZJWZYIUSA-N 460.501 4.546 30 40 JJEB C=CCn1c(SCC(=O)N[C@@H](C)c2cc3ccccc3o2)nc2sc3c(c2c1=O)CCC3 9644043 PBWGQHMCKHAEPR-AWEZNQCLSA-N 465.600 4.848 30 40 JJEB COc1ccccc1N/N=C1/C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccc([N+](=O)[O-])cc1 12275838 OKVZBDZAXYXYOZ-WEMUOSSPSA-N 498.524 4.946 30 40 JJEB CCCCNS(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccccc1C#N)n2CCCC 12624562 ROGRCLZYEXPVNN-UHFFFAOYSA-N 499.662 4.517 30 40 JJEB C=CCSC1=N/C(=C\c2cc(I)c(OC(C)=O)c(OCC)c2)C(=O)S1 15016533 WXRQZAMNGBETND-JYRVWZFOSA-N 489.356 4.505 30 40 JJEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Oc3ccccc3)cc2)cc1 32504376 JLWOOTJTYMZFCE-XUDGMRMMSA-N 492.622 4.631 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@@H](C)NC(=O)c1ccccc1F 35079451 SNEVOFGNOZESQW-QGZVFWFLSA-N 481.597 4.696 30 40 JJEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C 85902345 ZJCXWOWYLYXMPD-DNFHLZIFSA-N 465.638 4.784 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(OCC)cc2)nc1C 102691847 YXRPVXFQJMGDMR-SELCWUDQSA-N 498.582 4.715 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccco1 102728966 QPWCNEQRTOTNGM-SBXHHDGASA-N 461.514 4.625 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccccc2)nc1C 102925829 GPDBRYSZNBJIHA-YDJIHCHBSA-N 492.553 4.572 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)nc1C 104198552 IDTIKGYEXJVIHA-SELCWUDQSA-N 482.945 4.826 30 40 JJEB Cc1ccc(-c2c(C#N)c(N)nc(SCC(=O)Nc3ccc(C(F)(F)F)cn3)c2C#N)cc1 215712099 QCNIFFTVNNNQQY-UHFFFAOYSA-N 468.464 4.527 30 40 JJEB Cc1ccc(-c2nnc(S)n2N=Cc2cc(Br)cc(Br)c2O)cc1 253617018 XMZOCJBWSVTTFN-UHFFFAOYSA-N 468.174 4.655 30 40 JJEB COc1ccc(Br)cc1/C=N/c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 408729851 JZFGNODIPFCTSO-MFKUBSTISA-N 485.403 4.955 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1OCC 408803374 OEGGRWIGJJGITD-JJIBRWJFSA-N 498.535 4.896 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1c(C)cccc1CC 409345040 LDMOEQYUDIINDF-UHFFFAOYSA-N 484.025 4.649 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409365227 YBIRUGQTSNFXPH-QHCPKHFHSA-N 477.634 4.884 30 40 JJEB N#C[C@H](C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccc(C(F)(F)F)cc2s1 3236403 VAUFDFYZJFBPHE-MRXNPFEDSA-N 479.505 4.590 30 40 JJEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1ccc(Br)s1 3412728 KDHPFPJPXNBHQA-UHFFFAOYSA-N 468.373 4.981 30 40 JJEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cn(-c2ccc(C)cc2)nc1-c1ccccc1 3416798 JVQXZCDCVFZEQH-UHFFFAOYSA-N 486.553 4.897 30 40 JJEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@@]5(O[C@H]6C[C@H](C)CN[C@@H]6[C@@H]5C)C(C)=C4C(=O)[C@H]32)C1 5014886 UQVIFHXKIPQADQ-WTGAOBAYSA-N 467.650 4.752 30 40 JJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 6137209 MWIWEUQOJFKMSZ-JOCHJYFZSA-N 467.909 4.863 30 40 JJEB CC(C)Cn1c(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)nnc1-c1ccccc1F 8881762 QRXVSUMEESANBR-UHFFFAOYSA-N 495.580 4.550 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1cccc(Br)c1 9008342 YZYXDEMFBFSAOP-JBCNATCCSA-N 471.395 4.521 30 40 JJEB C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)c1C 9128118 VAEMWEZGCYIFTN-UHFFFAOYSA-N 452.507 4.523 30 40 JJEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)c1 9463213 CQFQIDOSTIOHQH-AREMUKBSSA-N 485.536 4.678 30 40 JJEB COc1ccc(/C(=N\OC(=O)c2ccccc2)c2nccc3cc(OC)c(OC)cc23)cc1OC 12661472 PWYOLDPRJSMSOC-XLVZBRSZSA-N 472.497 4.879 30 40 JJEB biogenic C[C@@H]1CN(S(=O)(=O)c2cccc(-c3csc(N/N=C/c4ccc(Cl)cc4)n3)c2)C[C@@H](C)O1 13759023 UIEYAWCMPMOZRC-DUJVFINESA-N 491.038 4.707 30 40 JJEB C=CCn1c(SCc2nnc(-c3ccc(Br)cc3)o2)nc2ccccc2c1=O 15231078 DFYCMXRELUTNAQ-UHFFFAOYSA-N 455.337 4.687 30 40 JJEB O=C(O)c1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccccc2)c1 20029464 LYLPSWCTMISEED-HXUWFJFHSA-N 478.298 4.930 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC 20146436 RWPXFNWGXPUSNN-AVRWGWEMSA-N 481.976 4.900 30 40 JJEB Cc1ccc(CN2c3ccccc3C(=O)/C(=C\NCc3ccccc3Cl)S2(=O)=O)cc1 20558838 SFLPIVWIZYCRLI-HZHRSRAPSA-N 452.963 4.812 30 40 JJEB C#CCOc1c(Br)cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc1OCC 35383709 GYXUERNFMDKOEZ-FMCGGJTJSA-N 465.731 4.502 30 40 JJEB CN(C)S(=O)(=O)c1cc(C(=O)N(Cc2ccccc2)c2cc(Cl)ccc2C#N)ccc1Cl 72271968 ZUVDQPRJNUQTMU-UHFFFAOYSA-N 488.396 4.962 30 40 JJEB CCCCCCCOc1ccc(/C=c2/sc3nc(-c4cccs4)nn3c2=O)cc1OC 97946486 YGOQBBFKXSHOEJ-HMMYKYKNSA-N 455.605 4.785 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1C 102436196 AVLGZWVQFMFWHX-NXLSWJSLSA-N 457.530 4.586 30 40 JJEB C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 106722109 PUXFLXNYTDCKGH-UNOMPAQXSA-N 458.333 4.706 30 40 JJEB CCOC[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242688643 VVVGAGBWHPFGKC-GUDVDZBRSA-N 454.773 4.589 30 40 JJEB COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c([N+](=O)[O-])cc1OC 408758999 WHSHZVUWLLKCQY-IUXPMGMMSA-N 492.351 4.883 30 40 JJEB C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)S/C1=N\c1ccccc1 408909879 IRUUCVXEDYEUND-LSVOLYKQSA-N 457.555 4.916 30 40 JJEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)ccc1OCc1ccccc1C#N 409200181 GWWQUISCZVOMOJ-YXUUZYBBSA-N 494.569 4.914 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(F)c1 409314169 FHAADOSZILUHJH-UHFFFAOYSA-N 457.347 4.733 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1 409325436 YOGQPVJXQPSWMF-UHFFFAOYSA-N 453.384 4.984 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 409410066 YLWVXOJFVVOZCW-HZVDNRATSA-N 486.311 4.622 30 40 JJEB COc1cc(C/N=C2/NCCCCCOc3ccccc3Oc3ncccc32)cc(OC)c1OC 643571265 BLGOWNTUVDCYGR-UHFFFAOYSA-N 477.561 4.999 30 40 JJEB Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 2251781 YXUYVXNKJFQFQT-OKCVXOCRSA-N 468.948 4.675 30 40 JJEB COC(=O)c1ccc(-c2ccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)o2)cc1Cl 2995766 VMRDSNABZGCGOJ-KBKYJPHKSA-N 467.934 4.919 30 40 JJEB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2CCc2ccccc2)cc1 3286806 GZBKQHIBLHDJDA-UHFFFAOYSA-N 469.570 4.799 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(OC)cc1 4786784 RFZBILBBJYWSJO-OHOZJJFFSA-N 481.589 4.574 30 40 JJEB N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCC(=O)NCc1ccccc1 9355636 AIMFVRLSPNMFGJ-UHFFFAOYSA-N 461.490 4.673 30 40 JJEB C=CCn1c(SCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)nnc1-c1ccccc1OC 9641643 GEBBKLGIWKRLMD-GOSISDBHSA-N 462.619 4.988 30 40 JJEB CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(N(CC)CC)cc1 9781028 CQISREGGHPOLLI-IBGZPJMESA-N 452.624 4.929 30 40 JJEB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N1CCN([C@H](C#N)c2ccc(F)cc2)CC1 12882151 ZBYYQERGCFAXOV-HXUWFJFHSA-N 454.958 4.934 30 40 JJEB N#Cc1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)sc2c(O)cc(=O)[nH]c12 13568719 APVIEPJIQSOCEO-UHFFFAOYSA-N 459.858 4.570 30 40 JJEB O=C1/C(=N\Nc2nc(-c3ccccc3)cs2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 13574664 ZJRMLAKRIHWRKO-ROMGYVFFSA-N 468.498 4.937 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC(C)C)c(OC)c1 14943500 BIVNNKYGOZFJEW-HRCLSFSHSA-N 450.535 4.713 30 40 JJEB O=C1N/C(=N\c2cccc(C(F)(F)F)c2)S/C1=C\c1ccc(I)o1 15016306 YXDNSHHMNDBHCS-XFFZJAGNSA-N 464.206 4.795 30 40 JJEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccccc1 15922017 VLAKMHBZCWZJAQ-UHFFFAOYSA-N 494.565 4.981 30 40 JJEB Cc1cc(I)cc(/C=N/CCCNc2ccc([N+](=O)[O-])cc2Cl)c1O 16269512 UKTZTFUJQUWFCY-KEBDBYFISA-N 473.698 4.788 30 40 JJEB CCOc1cc(Br)cc(/C=N/c2ccc(NC(=S)NC(=O)CC)cc2)c1O 22529286 VXGXSGLHXLYPIP-SRZZPIQSSA-N 450.358 4.527 30 40 JJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)ccc1OCc1ccccc1 102877377 LPAZTFOVSSRQOA-ONQGDUAMSA-N 491.547 4.986 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1 408702882 UKLJOKSAUAIKGE-HXUWFJFHSA-N 458.898 4.642 30 40 JJEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1 408887244 NEIXGAXDBGXRFH-YDZHTSKRSA-N 481.421 4.835 30 40 JJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(O)c([N+](=O)[O-])c2)cc1C(C)C 409307853 WOIFCXBYXNFVDG-UHFFFAOYSA-N 472.501 5.000 30 40 JJEB C=CCSc1nnc2c(n1)O[C@@H](c1cn(C(C)=O)c3ccccc13)N(C(C)=O)c1ccccc1-2 2113580 ISBPEMXQSVAJBQ-DEOSSOPVSA-N 471.542 4.876 30 40 JJEB O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(F)c([N+](=O)[O-])c1 3300391 YKPWIEDMYHOJBQ-UHFFFAOYSA-N 454.254 4.567 30 40 JJEB COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c(OC)c2)C2=C1CC(C)(C)CC2=O 6191017 PITHRQVBDWMMBO-UHFFFAOYSA-N 453.579 4.733 30 40 JJEB Cc1ccc(C#N)c(SCC(=O)c2ccc(C(=O)CSc3nc(C)ccc3C#N)cc2)n1 6244738 OKYZZFFVJOYIFR-UHFFFAOYSA-N 458.568 4.787 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2)nnc1[C@H]1COc2ccccc2O1 8727897 IYSVVJDGTCPTLS-AUUYWEPGSA-N 456.955 4.749 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccc(OC)cc2)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 8952374 WPKVMDUNLSGROA-YVLHZVERSA-N 478.353 4.864 30 40 JJEB C=CCN(C(=O)CSc1nncn1-c1ccccc1OC)c1nc(-c2ccccc2)cs1 9670921 WZKMFOOLFCQWFI-UHFFFAOYSA-N 463.588 4.711 30 40 JJEB COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3F)CC(=O)N2Cc2ccccc2)cc1 12420328 ADCCMSOXBKIPEG-YMVPSHTBSA-N 463.534 4.995 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1cccc(Cl)c1 20219781 UJSVZILUJSGMAE-QHCPKHFHSA-N 480.996 4.606 30 40 JJEB CC(=O)Nc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)cc1 20310001 NYBJXAHHKABGTP-MHZLTWQESA-N 470.529 4.857 30 40 JJEB COc1cc(/C=N\Nc2cccc(C(=O)O)c2)cc(Br)c1OCC(=O)Nc1ccccc1 32706854 WGRIXEBNKPLNQC-MXAYSNPKSA-N 498.333 4.619 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1F 33715368 POKIMXGUOQWBCR-GOSISDBHSA-N 481.597 4.750 30 40 JJEB O=C1[C@@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 100524703 YZUMVGMDDURCNP-ARGSHCIWSA-N 475.486 4.584 30 40 JJEB CCOC(=O)N[C@H](Nc1nc2ccccc2s1)C(F)(F)C(F)(F)C(F)(F)C(F)F 100923316 MLCBXXOSOXNQIA-JTQLQIEISA-N 451.339 4.951 30 40 JJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)ccc1O 102882031 QNPMWDMEWQAQPR-TVXPFAQOSA-N 485.536 4.736 30 40 JJEB COc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C 102883749 CQJZBVORCPZBRV-MOBKVPTQSA-N 466.490 4.636 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Br)cc2)c1 169690763 OKFGFBGPIXKHNH-CUESJPMTSA-N 465.347 4.559 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cccc(OS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3)S2)cc1 408758481 KSRUVESYTADTMR-BKUYFWCQSA-N 495.538 4.563 30 40 JJEB COC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C(=O)N2C)cc1 409154366 NUELUYPJWQHCOH-YTARVMJOSA-N 462.483 4.665 30 40 JJEB C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)=O 409283907 SJVHJQQRMNBBKH-UHFFFAOYSA-N 498.377 4.827 30 40 JJEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(N2CCOCC2)cc1 409289929 PUPAYAHIZHYNGN-UHFFFAOYSA-N 450.498 4.529 30 40 JJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 409346561 OXXRHCRZVCLROZ-UHFFFAOYSA-N 460.559 4.936 30 40 JJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3ccccc3Cl)c3ccccc13)[C@H]1C=C[C@@H]2C12CC2 4046332 JNSKLVUFVXHNGV-GRVUQRMISA-N 455.945 4.874 30 40 JJEB Oc1c(Cl)cc(Cl)cc1/C=N\N1CCN(/N=C\c2cc(Cl)cc(Cl)c2O)CC1 4990732 DNUZXXAEMRXZRB-RJVPWCEXSA-N 462.164 4.697 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cccc(Cl)c1 9008257 DINJCUZBEXMMMO-HOGKFDNTSA-N 452.938 4.850 30 40 JJEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N\Nc4ccccc4O)C3=O)n2)cc1 9553391 PFYJWBKSQIPGQF-WEMUOSSPSA-N 469.526 4.743 30 40 JJEB Cc1cccc(C)c1-n1nnnc1SCCC(=O)Nc1sc2c(c1C#N)CCCCC2 9748330 DWISDZQEJCRJRQ-UHFFFAOYSA-N 452.609 4.602 30 40 JJEB C=CCn1c(SCC(=O)N(CCC)Cc2ccc(C)cc2)nnc1[C@@H]1COc2ccccc2O1 12901772 CCUOXQPEGUATAE-QHCPKHFHSA-N 478.618 4.816 30 40 JJEB Cc1cc(N/N=C/c2ccncc2)nc(-c2cc(Br)cc(Br)c2O)n1 16283983 UNSODTKTQGMGOT-ZVBGSRNCSA-N 463.133 4.524 30 40 JJEB N#Cc1c(N/C=C2\C(=O)N(c3ccc(Br)cn3)C(=O)c3ccccc32)sc2c1CCC2 32706062 WMJWRSZEVSTOJH-PDGQHHTCSA-N 491.370 4.906 30 40 JJEB CN1/C(=C\C(=O)COC(=O)Cn2c3ccccc3c(=O)c3ccccc32)C(C)(C)c2ccccc21 32876435 ODQFNZAJNNBLMT-QQXSKIMKSA-N 466.537 4.579 30 40 JJEB Cc1nc(-c2ccccc2)sc1-c1cc(O)nc(SCC(=O)Nc2cccc(C#N)c2)n1 33170100 ZAPHLRVVODFMIH-UHFFFAOYSA-N 459.556 4.884 30 40 JJEB COCc1c(C#N)c(O)nc(/C=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)c1[N+](=O)[O-] 33879490 FVQZBCRKQFSTPO-ZZXKWVIFSA-N 456.798 4.705 30 40 JJEB COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OS(=O)(=O)c1ccc(C)cc1 59194479 ILOAXSLDIDZMSQ-OEAKJJBVSA-N 453.545 4.827 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc(F)cc1 102695340 DWNCDXREAGQZEF-SBXHHDGASA-N 468.569 4.685 30 40 JJEB Cc1ccccc1NC(=O)C1=Cc2ccccc2/C(=N/Nc2ccc(Cl)cc2[N+](=O)[O-])C1=O 137007197 FDLZXQOOTWLAOB-SLMZUGIISA-N 460.877 4.978 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OC)c1OCc1ccc(C)cc1 409096750 KLULTCAVZSBLKB-NIZGNDASSA-N 481.570 4.909 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)O)c2ccccc12 409309601 JPEVJYZZZDRQEJ-UHFFFAOYSA-N 495.377 4.732 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12 409405880 IQJMYWPBAONRPP-BSWISCRUSA-N 474.358 4.593 30 40 JJEB COc1cc(N2CCCC2)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531224070 SGPDHIGMSAAGTR-YSMPRRRNSA-N 483.410 4.948 30 40 JJEB COC(=O)[C@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531384082 UOWXTLGBUMZOTO-ZXSUQFSISA-N 461.905 4.539 30 40 JJEB Cc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 2220317 HCZAWINLITYQCV-AREMUKBSSA-N 484.518 4.754 30 40 JJEB CCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2 6197129 NWTIWPCEHCIRAH-QYBDOPJKSA-N 477.557 4.637 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)c(Br)cc1OCC(=O)O 8451558 QZSRNBXBTSAWRI-GIJQJNRQSA-N 491.363 4.511 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 9425203 UGTUNAMVVAXXPI-GKVSMKOHSA-N 484.508 4.739 30 40 JJEB C=C(Cl)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1 9442815 DEFFIMSRVKRKPR-UHFFFAOYSA-N 497.086 4.706 30 40 JJEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(C(C)(C)C)cc1 12322021 CPRPTBMRHZWELH-HSZRJFAPSA-N 458.562 4.508 30 40 JJEB CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 19827888 YLDPDCFBXYNMIC-AREMUKBSSA-N 474.601 4.979 30 40 JJEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)C(=O)O[C@@H]1C2 61997597 BHHPFKIBWAGHLZ-JIAZJEIESA-N 479.448 4.642 30 40 JJEB biogenic O/N=C1/[C@H]2CC[C@H](C2)[C@H]1N1CCC(CCCC2CCN([C@@H]3/C(=N/O)[C@H]4CC[C@H]3C4)CC2)CC1 100965348 PWOVOQUQSFSBBG-GYXCRAHPSA-N 456.675 4.838 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 102928262 DKMVSFRSRWIUGV-CRJQIMHWSA-N 479.573 4.503 30 40 JJEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)O 409289861 ILWUKRIUOPBKBP-UHFFFAOYSA-N 489.572 4.917 30 40 JJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O 409292413 GSRUPXVTLRWVAD-LBPRGKRZSA-N 492.757 4.670 30 40 JJEB COC(=O)[C@H](C)Oc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1 409298207 YRRONNNCHXLEAW-KRWDZBQOSA-N 467.481 4.632 30 40 JJEB C=CCc1cc(/C=C/c2nc(O)nc(O)c2[N+](=O)[O-])cc(OC)c1OCc1ccc(Cl)cc1 409348572 OUGKKRHGVQZORX-JXMROGBWSA-N 469.881 4.936 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n([C@@H](C)C(=O)O)c2ccccc12 1531244919 HQBGLCVTHBUVCS-WEPAEKJRSA-N 495.377 4.902 30 40 JJEB COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 1531383374 HHOYCJIUTBXJET-ZVHZXABRSA-N 481.293 4.559 30 40 JJEB COc1ccc2c(CCN/C(=N\C(=O)Nc3ccc(C)cc3)Nc3nc(C)cc(C)n3)c[nH]c2c1 8758541 XXIGSLKATAUSIP-UHFFFAOYSA-N 471.565 4.724 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(Cl)c3)ccc2O1 9312209 ZXROLLMNOPGWIP-HJPURHCSSA-N 477.948 4.529 30 40 JJEB COC(=O)[C@@]1(C#N)[C@@H](c2ccccc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]21 9312670 VOTTZFITOVUVPP-MEWSVHOLSA-N 479.492 4.528 30 40 JJEB CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 9329056 HYNKXEUWXFFNCU-KXCNXCNDSA-N 492.616 4.562 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc(Cl)c2)cc1 9334023 QLEOQZUPNUGAEB-MOBKVPTQSA-N 456.970 4.502 30 40 JJEB COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(C(C)(C)C)cc2)N2NN=NC2=N1 10231950 ONVAYMFNDHCZNI-IBGZPJMESA-N 451.914 4.546 30 40 JJEB N#Cc1c(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)sc2c1CCCC2 12494262 FJIQMAFCZYQCBY-UHFFFAOYSA-N 463.544 4.934 30 40 JJEB Cc1cc(C)nc(N/N=C/c2c(Sc3nc4ccccc4s3)nc3c(C)cccn3c2=O)n1 13305327 WAJLRMBESLMUBV-WYMPLXKRSA-N 473.587 4.617 30 40 JJEB CC(=O)CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1Cl)C1=C(CC(C)(C)CC1=O)N2 17173022 NCGPEJDCQVPKRA-INIZCTEOSA-N 478.401 4.958 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccs1 20358233 PCPYPAFGYZIXAW-JOCHJYFZSA-N 456.608 4.703 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC)cc2)cc1C 24081048 TUVXMHAYMKPIRC-RUZDIDTESA-N 480.605 4.713 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCCOCCOc3ccc(C)cc3)c(OC)c2)SC1=S 26642370 TUIAFGGUPXARAH-QJOMJCCJSA-N 485.627 4.865 30 40 JJEB CCCCCCCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(O)cc2)cc1 95597864 RFNARLSOSXMKTL-UHFFFAOYSA-N 485.588 4.561 30 40 JJEB CCCCCCCCCn1c(N/N=C(/CCC)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 97944167 QOMOICOIXRDUEX-RRAHZORUSA-N 452.603 4.790 30 40 JJEB COc1ccccc1[C@H]1C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1CCCOC(C)C 169948401 YMEWHJSMWSVDEU-NRFANRHFSA-N 488.378 4.851 30 40 JJEB COCCN1C(=O)/C(=C/c2ccccc2I)SC1=Nc1ccc(OC)cc1 408550766 JTGAJOYFAMMSII-FNUYTPMSSA-N 494.354 4.550 30 40 JJEB CCc1nc(S/C(=C\c2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)O)n[nH]1 408633035 VDFANRHTPJVCFR-ZDLGFXPLSA-N 485.363 4.798 30 40 JJEB C=CCOc1c(I)cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1OCC 408931119 HJXRCQQIIZAWAP-OFOOKQEASA-N 486.375 4.567 30 40 JJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 409071238 GDUVTTVGEDZLLS-LGJNPRDNSA-N 483.912 4.814 30 40 JJEB C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCC3)c3ccc(Br)cc23)C1=O 409131853 PESKULKSBXUJNZ-ODLFYWEKSA-N 488.407 4.639 30 40 JJEB O=C(O)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1 409233724 WHFDMGQPLUVQOA-XEFHAZNFSA-N 473.554 4.959 30 40 JJEB COC(=O)[C@H](C)Oc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1 409281766 OCYRJCQEKKHVGF-INIZCTEOSA-N 495.457 4.905 30 40 JJEB Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc23)c1 2408876 NWJJDDDJHZOWCM-MZJWZYIUSA-N 475.961 4.844 30 40 JJEB CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)c(C#N)c1C 8829307 NIAUUAXMPNTHHO-UHFFFAOYSA-N 496.401 4.928 30 40 JJEB Cc1c(C#N)c(NC(=O)CN(C)Cc2ccc(Br)s2)n(Cc2ccco2)c1C 9503120 UPUMJDUOKUJEEK-UHFFFAOYSA-N 461.385 4.512 30 40 JJEB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 10029242 OGMLXQNSWUGMLN-LBPRGKRZSA-N 468.560 4.787 30 40 JJEB C=CCN(CC=C)C(=O)CSc1nnc2n(-c3ccc([C@H](C)CC)cc3)c(=O)c3ccccc3n12 11396144 PBNSXVNWYJATSO-LJQANCHMSA-N 487.629 4.840 30 40 JJEB COc1ccc(C(=O)C2=CN(c3cccc(F)c3)c3cc(F)ccc3S2(=O)=O)cc1OC 32984516 YFRFEBFBEKHGTM-UHFFFAOYSA-N 457.454 4.632 30 40 JJEB O=C1/C(=C\c2cnn(-c3ccccc3)c2)CN(CC(F)F)C/C1=C\c1cnn(-c2ccccc2)c1 78720417 LDQQOORFLQADFQ-NQRIEWMKSA-N 471.511 4.675 30 40 JJEB CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCCC2)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2 102558665 NONKJJDOEACDMI-WQWSHVPRSA-N 495.616 4.964 30 40 JJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 166169925 AFUUSBAAQZXIIY-QYTZQGLJSA-N 476.601 4.884 30 40 JJEB C=CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OC 408899820 VYUTUZGTIJKSGU-UHFFFAOYSA-N 471.981 4.973 30 40 JJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC(C)=O 409302087 FFKBOXFVJVDKOP-UHFFFAOYSA-N 492.757 4.752 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(C)c1OC 409318178 VAPSWSPIQFXHQR-UHFFFAOYSA-N 458.356 4.709 30 40 JJEB Cc1ccc(NC(=S)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1C 3228899 MESJBHCLORWHMT-BUVRLJJBSA-N 451.621 4.584 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2c2cc(C)on2)c1 8996868 QPTNKXOZFAJOCA-QFIPXVFZSA-N 480.904 4.993 30 40 JJEB CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(C(F)(F)F)c3)S2)c1 9075834 XSKUWPQQXALQKQ-VUDXFGETSA-N 451.470 4.694 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc(OC)cc1 9122132 QURUPNXMJNOKLX-AYWGPLOBSA-N 486.996 4.511 30 40 JJEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 9243048 RJGLNLRHLPIHNH-OAQYLSRUSA-N 476.554 4.995 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S/C(=C\c2ccc(F)cc2)C1=O 9296145 QTOHBDZJBUTOLF-RGEXLXHISA-N 453.535 4.985 30 40 JJEB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cccc(C#N)c2)c1 9413251 AXIBDUMNUIPAFG-UHFFFAOYSA-N 454.935 4.784 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(F)cc1 9463619 BMCPKTJBJXIAOT-RUZDIDTESA-N 475.516 4.938 30 40 JJEB C=CCn1c(SCC(=O)N(C)Cc2c(F)cccc2Cl)nc2ccc(Cl)cc2c1=O 11113086 HGGZPEXZZCMKBX-UHFFFAOYSA-N 466.365 4.779 30 40 JJEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 15837064 BDAXWNHGIAPYRL-GKVSMKOHSA-N 470.525 4.582 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C 102505427 VIURUCDQQGEMHQ-SBXHHDGASA-N 468.569 4.686 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C)cc1 102511773 OKUJDYMASHGNGJ-SBXHHDGASA-N 451.563 4.796 30 40 JJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2ccc(F)cc2)cc1 226027659 MRYLUJPBAHLOLT-UHFFFAOYSA-N 477.561 4.519 30 40 JJEB C=CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccc(OCCCC)cc2)C1=O 408898316 KXFSZSSMYRCODF-HKWRFOASSA-N 499.361 4.859 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Cl)c(OCC)c(Cl)c2)S1 409081559 PYMHBNDXKKFRMI-UVTDQMKNSA-N 458.363 4.740 30 40 JJEB COC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1Br 409202617 SEYJTRAJLBUNNY-IZISCGFUSA-N 489.819 4.743 30 40 JJEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OCC 409208461 CHZRKACIZRTZSE-LICLKQGHSA-N 498.395 4.648 30 40 JJEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1OC 409358546 LTDYJADWTPBELH-HAHDFKILSA-N 472.522 4.535 30 40 JJEB C=CCc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1O 1531214943 GXMWCPPFMMBKAI-MXAYSNPKSA-N 470.367 4.781 30 40 JJEB N#CCn1c(CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)nc2ccccc2c1=O 3428946 YNROOYPCDCMOSK-UHFFFAOYSA-N 485.956 4.565 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(O)cc1 9461207 GJPWEUWRZPWYMO-SANMLTNESA-N 487.552 4.894 30 40 JJEB COc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCC(=O)Nc1ccc(F)cc1 12419277 ULDYZOJIWKNVMH-XKZIYDEJSA-N 495.507 4.883 30 40 JJEB C[C@@H]1CCCC[C@H]1n1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1-c1cccnc1 12550039 MSVFSALUSCSZGW-DYESRHJHSA-N 471.590 4.617 30 40 JJEB COc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 13080573 RTRORQVJAQQTLF-NIYFSFCBSA-N 469.541 4.992 30 40 JJEB N#Cc1c(NC(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)sc2c1CCC2 13163432 JBWWKZBLUGEYDZ-UHFFFAOYSA-N 474.567 4.818 30 40 JJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cccc(Br)c1 18091024 PIXPFKXCPTVOAH-FQFCRJGYSA-N 457.327 4.675 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccc(Cl)c1 20132182 FRGPCWBQFZCSQM-JOCHJYFZSA-N 456.970 4.659 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(OC)cc1 20219400 WALYZZOYRNZDHK-DEOSSOPVSA-N 492.572 4.760 30 40 JJEB O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl 32634922 ABYHMSIFPMVWRM-WHMVZIQSSA-N 494.988 4.931 30 40 JJEB N#Cc1c(F)cccc1N1CCN(C(=O)c2cc3ccc(OCc4ccccc4)cc3[nH]2)CC1 48365691 DQDFRMZOOUVZJU-UHFFFAOYSA-N 454.505 4.720 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 102645979 JZOLGWIMIHCPKK-NEMSTITPSA-N 484.508 4.583 30 40 JJEB CCCCCn1/c(=N\C(=O)c2ccc(Cl)cc2Cl)c(C#N)cc2c(=O)n3ccccc3nc21 102920592 KMSAIGCROLQXAC-ANYBSYGZSA-N 480.355 4.759 30 40 JJEB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C#N)c1)c1ccc(C)c(Cl)c1 226058246 RRPFFCWPHBNVIX-UHFFFAOYSA-N 483.977 4.671 30 40 JJEB N#Cc1ccc(COc2ccc(/C=c3/sc4nc5ccccc5n4c3=O)cc2Br)cc1 408921344 MYVUVJATDGWQLJ-WSDLNYQXSA-N 488.366 4.670 30 40 JJEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1O 408983007 JOTULGFXHQKQFE-NVNXTCNLSA-N 475.726 4.511 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(OC)c1 409313832 DKJXVSSNHSRIDL-UHFFFAOYSA-N 464.747 4.751 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccccc3)N(C)C2=O)ccc1OCc1ccc(C(=O)O)o1 409385985 PFGBNCFPXOHRBD-RNUJJHFSSA-N 464.499 4.799 30 40 JJEB C=CC[n+]1c(-c2ccccc2)csc1Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 2676977 OTTIGQSEBXYLFQ-UHFFFAOYSA-O 478.623 4.840 30 40 JJEB O=C(C[n+]1ccc(-c2cc(C(=O)Nc3nccs3)c3ccccc3n2)cc1)c1ccccc1 3191885 ATZOLLPHHKAXBA-UHFFFAOYSA-O 451.531 4.781 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 9292595 XCFITRNXDWEDBL-HFJWLAOPSA-N 484.552 4.972 30 40 JJEB N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1 9328748 KLXRTCSMAMQGPJ-OPATVPMHSA-N 494.643 4.521 30 40 JJEB CN(C(=O)c1ccccc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2)c1ccccc1 9466602 DUYSAMHJZASPTF-UHFFFAOYSA-N 473.554 4.571 30 40 JJEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1cccc([N+](=O)[O-])c1 33686849 KVVPVFYPTRBQMQ-XKZIYDEJSA-N 489.897 4.793 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(-c2ccccc2)cc1 33834339 HXJHCWJNVLFCEK-LAMXGVLKSA-N 473.569 4.920 30 40 JJEB CCOc1cc(N(CC)CC)ccc1/C=C1\S/C(=N/c2ccc(C(=O)O)cc2)N(C)C1=O 35657050 XNLBHSCPTMBUPL-YCBMQGOFSA-N 453.564 4.864 30 40 JJEB C=CCN1CC(Oc2ccc(OC)cc2)=NC(SCC(=O)Nc2cccc(C(F)(F)F)c2)=N1 62750976 QOOLHJVIKMLMFZ-UHFFFAOYSA-N 478.496 4.636 30 40 JJEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cccc(Br)c1 102496095 LWNUQXNZJDRDSG-MRJHHRETSA-N 483.362 4.569 30 40 JJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O 102863884 PQNZZJKRFSEQAD-YDJIHCHBSA-N 468.506 4.630 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccccc2)cc1 102876520 LEDNYWUKHUIJFM-NHFXJNLRSA-N 492.553 4.653 30 40 JJEB COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)c1 103990956 QXNXFKCPYBKJRF-PLWHFILJSA-N 469.537 4.683 30 40 JJEB CCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(O)c(OC)c2)C2=C1CCCC2=O 408920122 HIWFVKNEKBYBSM-UHFFFAOYSA-N 460.368 4.987 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccc(C)c(C)c3)NC2=O)cc(Br)c1OCC#N 408986280 PKHAAOKYCNOPCQ-WQRHYEAKSA-N 472.364 4.869 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC)c(OCC)c1 1531234503 ZPMRLANPGMBRKL-ZVHZXABRSA-N 458.356 4.791 30 40 JJEB COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1 714628 UXULHXXEXXAALO-IBGZPJMESA-N 471.479 4.691 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2ccc(C)cc2)c1 1413326 ZISMDIQJNZDXCO-AREMUKBSSA-N 487.552 4.842 30 40 JJEB N#Cc1nc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)oc1N1CCC(Cc2ccccc2)CC1 2411574 YMDXPBNLRZNHIO-KGENOOAVSA-N 490.610 5.000 30 40 JJEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 2625628 AWQJAEPBGJSOBL-QHCPKHFHSA-N 453.999 4.793 30 40 JJEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@@H]1c1ccncc1 9290867 MUTABQRNXDUXGI-LJQANCHMSA-N 453.955 4.637 30 40 JJEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3F)C(=O)N2Cc2ccccc2)cc1 9850621 KXLATPLZBFAMNN-MCMRFMRISA-N 463.534 4.995 30 40 JJEB C/C(=N\OCC(=O)OCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc2c(c1)OCO2 13098727 XJVOTBSKOZEVFU-VUTHCHCSSA-N 469.497 4.752 30 40 JJEB N#Cc1ccc(NCCNc2ccc(C(=O)Nc3ccc4ccccc4c3)cc2[N+](=O)[O-])nc1 31577004 RWJULQNNPLZYNE-UHFFFAOYSA-N 452.474 4.791 30 40 JJEB O=C(NC(NN/C(=N/c1ccccc1)C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1ccccc1F 95537674 FCHQMNAITIGVNY-UHFFFAOYSA-N 490.301 4.763 30 40 JJEB CCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccc(Cl)cc1 254821477 QBJBBXOYLILXLK-JPAFZBBFSA-N 460.939 4.824 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCc2ccccc2F)S1 409092586 VOLCGEVLDCFIRJ-ZHZULCJRSA-N 469.534 4.753 30 40 JJEB C[C@H](Oc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)C(=O)O 409296658 UQMMMTIOXQPJAT-HNNXBMFYSA-N 498.377 4.941 30 40 JJEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(Br)cc(Br)c3O)C2=O)s1 409336931 QWGUMSZCCCNFLA-KOELVSQHSA-N 489.214 4.749 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cc(C)ccc1C 409346800 OAEBKCSHYLMAIH-UHFFFAOYSA-N 452.580 4.708 30 40 JJEB CC[C@H](C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 409402513 FOAUJEVHADPQSE-KMNSEVKQSA-N 496.199 4.530 30 40 JJEB C=C(C)Cn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2sc3c(c2c1=O)CCC3 641567 MZHSNGDIPVDFTO-UHFFFAOYSA-N 455.605 4.571 30 40 JJEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1)c1cc2ccccc2o1 702951 RITSMTDGEOOJLT-QFIPXVFZSA-N 461.905 4.951 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2scc(-c3ccc(C)o3)c2c1=O 719612 SACPDZZKIAGRPS-UHFFFAOYSA-N 481.555 4.672 30 40 JJEB CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(Br)c1O 1461736 PYCIWZOHFYOEAD-UHFFFAOYSA-N 460.368 4.987 30 40 JJEB COc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)cc(Cl)c1O 2167890 PWMSXSWCYBZKKR-UHWZDMILSA-N 453.303 4.640 30 40 JJEB COc1ccccc1/C=N/n1c(N)c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc21 2385373 LJAYJNFCXZTWNB-OCSSWDANSA-N 468.561 4.678 30 40 JJEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2nccs2)ccc1Cl 3495695 OGMQPBJMFXXCTB-UHFFFAOYSA-N 451.932 4.569 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nc2sc(CC)cc2c1=O 8880017 OBTUOLAEDZOQRC-UHFFFAOYSA-N 479.631 4.740 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3c(C)n(C)n(-c4ccccc4)c3=O)[C@@H]2c2ccccc2F)cc1 8996150 HFAWRGZEIVLTJK-RUZDIDTESA-N 497.526 4.715 30 40 JJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2OC)c1 9586267 WICPGXIATHOWQZ-UHFFFAOYSA-N 470.978 4.660 30 40 JJEB C=CCn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 10021311 WHGYLSPXSBJEOS-QGZVFWFLSA-N 478.643 4.808 30 40 JJEB N#CCc1ccc(OC[C@@H](O)CSc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)cc1 12548962 IQBGOCGXSQUPNA-OAHLLOKOSA-N 482.509 4.778 30 40 JJEB C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 13680601 OQVABAPPVKRBHG-MRXNPFEDSA-N 483.417 4.739 30 40 JJEB C=C(C)C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 16035642 RNORZLABXCXLCN-ASHKFUHJSA-N 488.472 4.814 30 40 JJEB CCN1C(=O)/C(=C\Nc2ccccc2)S/C1=N\Nc1ncc(CC(=O)Nc2ccccc2C)s1 17222363 ORHBTWLKIAHHFT-KQPXZHDNSA-N 492.630 4.864 30 40 JJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1cccs1 19955404 YTFQSSCJKLUBAS-ZENTWMBTSA-N 479.598 4.841 30 40 JJEB C=CCn1c(S[C@H](c2ccccc2)c2ccc(Cl)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 21999452 XOCDUCVLBOWXDW-UYAOXDASSA-N 460.024 4.901 30 40 JJEB CCOc1ccc(C(=O)C2=CN(c3ccc(NC(C)=O)cc3)c3cc(F)ccc3S2(=O)=O)cc1 32984459 IWBFGTQJZIYGCQ-UHFFFAOYSA-N 480.517 4.833 30 40 JJEB CCCCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1 68572867 NTYNEWZSZKJSLH-UHFFFAOYSA-N 484.241 4.828 30 40 JJEB CCOC(=O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C)cc3C)c3ccccc3C2=O)cc1 100822348 VPTAFVUSAGVWGC-FAJYDZGRSA-N 488.565 4.850 30 40 JJEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1OC 102485088 YKOIZSPWWGHOSV-LFVOPCPISA-N 468.506 4.543 30 40 JJEB O=C(/N=C1\c2ccccc2CN1c1ccccc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 102934038 MVZLGGKTUNZIDJ-BYCLXTJYSA-N 473.598 4.859 30 40 JJEB CC(=O)c1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(Cl)c(Cl)c3)N(C)C2=O)c1 103722623 SRNNCVWOKSWBGI-DJUDNFEDSA-N 450.347 4.786 30 40 JJEB C#CCOc1ccc2ccccc2c1[C@@H]([C@@H]1C(=O)CC(C)(C)C[C@@H]1O)[C@H]1C(=O)CC(C)(C)C[C@@H]1O 408813112 FESZAQJOVAIUOY-TYXITDFZSA-N 476.613 4.668 30 40 JJEB C=CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409287289 ZXPPBVJPTCDQJD-UHFFFAOYSA-N 476.758 4.830 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409362774 SPVWPPXCTPONAD-IBGZPJMESA-N 463.607 4.611 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 870813 CGDKOTRYESCLJH-DEOSSOPVSA-N 451.494 4.554 30 40 JJEB Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1 1313343 CSZMWRNPJGQOCL-MUFRIFMGSA-N 483.532 4.577 30 40 JJEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 3656182 GJMFAVYTNRZDIX-RUZDIDTESA-N 485.467 4.971 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)nc1C 6144023 OWICAQQSQXANNF-LJQANCHMSA-N 496.491 4.855 30 40 JJEB O=C(CO/N=C/CC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(I)cn1 8855450 WNKYBCFRUCCCJV-DHRITJCHSA-N 499.308 4.567 30 40 JJEB O=[N+]([O-])c1cccnc1N/N=C/c1ccccc1OCc1ccc(I)cc1 9264395 KNBYNPLNPQUZQY-WSDLNYQXSA-N 474.258 4.619 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccnc3)sc2c1 9292908 PKQBBHZXSOHLCU-QKFKETGDSA-N 499.548 4.806 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1cccnc1 9516795 JRUZSWKBXXMPRE-HNNXBMFYSA-N 464.620 4.847 30 40 JJEB C=CCN(C(=O)CSc1nc2sc(C)c(CC)c2c(=O)n1C[C@H]1CCCO1)c1ccccc1 11771076 BRWUIAZZVHQXFP-LJQANCHMSA-N 483.659 4.819 30 40 JJEB N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)S2)CC1 12661044 ZMSAWEDTUYWPCP-UYRXBGFRSA-N 461.374 4.755 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)ccc2C)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 12778652 BTOXANVDDAOQAB-UHFFFAOYSA-N 498.674 4.753 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nnc1-c1ccccc1OC 13068271 XGSPTLSDEIHQFZ-INIZCTEOSA-N 468.579 4.625 30 40 JJEB CCOc1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc(Br)c1OCC(=O)N(C)C 16405838 KJDLAQZWGZQFTK-BJMVGYQFSA-N 466.759 4.864 30 40 JJEB C=CCOc1ccc(C(=O)N(Cc2ccc(-c3cccc(Cl)c3)o2)[C@H]2CCS(=O)(=O)C2)cc1 27664039 XTCDDPCBGFFWJS-NRFANRHFSA-N 485.989 4.994 30 40 JJEB COc1ccc(C(=O)C2=CN(c3ccc(F)cc3)c3cc(F)ccc3S2(=O)=O)cc1OC 32984517 UWHKXUGJFBJCIM-UHFFFAOYSA-N 457.454 4.632 30 40 JJEB Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5cccs5)CC4)o3)o2)c1 33011628 IIBLQAGZHWEAGX-UHFFFAOYSA-N 474.542 4.718 30 40 JJEB CCOC(=O)N[C@@H](Nc1nc2ccccc2s1)C(F)(F)C(F)(F)C(F)(F)C(F)F 100923317 MLCBXXOSOXNQIA-SNVBAGLBSA-N 451.339 4.951 30 40 JJEB C=CCN(C(=S)Nc1ccc(C)cc1)[C@@H]1CC(=O)N(c2ccc(OCCCC)cc2)C1=O 102846445 VXHRZFURZFXJBR-JOCHJYFZSA-N 451.592 4.691 30 40 JJEB OC(C/C=N\N=C\CC(O)(C(F)(F)Cl)C(F)(F)Cl)(C(F)(F)Cl)C(F)(F)Cl 104302802 WZVCDNUTHWTVSU-IZLNRACGSA-N 481.982 4.612 30 40 JJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 197695543 APBZZMZQNKVNQN-ASSGYOTOSA-N 482.630 4.945 30 40 JJEB COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)c(OC)c1 408770987 BRTKLISKURTMDH-OPEKNORGSA-N 476.316 4.609 30 40 JJEB COc1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)ccc1OCC(=O)O 408991443 XJERCXLPEPNJIL-VULFUBBASA-N 470.591 4.912 30 40 JJEB Cc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c(C)n1-c1ccc(Cl)cc1Cl 409005184 DEVMRSSHFKJDAE-RAWMCFOBSA-N 463.344 4.613 30 40 JJEB C=CCOc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1I 409109177 ZDVZYVMCRORIHA-MHWRWJLKSA-N 480.689 4.607 30 40 JJEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1C 409264066 KMUKJNHQCIAKQW-UHFFFAOYSA-N 486.568 4.722 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccccc2C#N)c1 409288422 HFXPZUPXLIMYCQ-UHFFFAOYSA-N 473.330 4.800 30 40 JJEB CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 2327837 NBRDAGHWUYXIBE-LJQANCHMSA-N 483.494 4.534 30 40 JJEB CN1C(=O)C[C@H](C(=O)Nc2ccccc2Cl)S/C1=N\c1ccc(I)cc1 8915961 RGSOLUAQBBMMME-XAIYEJPOSA-N 499.761 4.535 30 40 JJEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2[C@@H]1c1ccccc1[N+](=O)[O-] 9427239 YWTXQSDETKODIG-OAQYLSRUSA-N 477.546 4.805 30 40 JJEB O=C(/C=C/c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21 10059525 LIIWLOPWMQZHJG-NBIVFMIFSA-N 477.516 4.976 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 15920344 JVKKAZMBQAGEOE-RUZDIDTESA-N 486.524 4.989 30 40 JJEB CC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)c(Br)c1 17109855 MCGHGKQMCCKKKH-KNTRCKAVSA-N 460.191 4.613 30 40 JJEB CCOC(=O)c1ccc(N/C=C2/C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1 20131927 LVFCKFLEMSTECC-JLPGSUDCSA-N 476.554 4.658 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1C 33491522 YSUZYMWGBFNWEW-IBGZPJMESA-N 463.607 4.611 30 40 JJEB COc1ccc(CC/N=C/[C@H]2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1OC 100057910 OGMYRHCLMRWJQJ-SVLFYUKMSA-N 476.480 4.508 30 40 JJEB CC(=O)[C@@H]1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1 100709510 RARPHNYDRKDJSN-NGWOITFZSA-N 456.414 4.776 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 102488520 CGVNQXBKKZVZSU-NPJIAGGLSA-N 464.606 4.972 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(C)o3)cc2)c1 102699768 UHTGQVYPEPKGOA-CJJGVWJISA-N 488.584 4.849 30 40 JJEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)c1 102881901 DWHFCGMNYUNOHL-KXCNXCNDSA-N 492.616 4.562 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4ccc(OC)cc4)cc3)S2)cc1 408766786 RUKLRWNOWWJWRF-JCMHNJIXSA-N 460.511 4.815 30 40 JJEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O 408996281 HDDNVDSRGLWXFK-ULJHMMPZSA-N 468.509 4.581 30 40 JJEB COc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)c1cccc(C)c1 409124576 BQSWXUKOLRTFGV-UHFFFAOYSA-N 455.514 4.938 30 40 JJEB Oc1c(Br)cc(Br)cc1/C=N\n1c(S)nnc1C1CCCCC1 2700089 FAZHUQWYBHQSCM-LSCVHKIXSA-N 460.195 4.727 30 40 JJEB CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)S/C1=N\c1ccc(OC)cc1 8385168 LXPBPZBURXOIFU-LTRAUPRXSA-N 452.363 4.982 30 40 JJEB COc1ccc(C(=O)/C=C/c2cn(CCC(=O)O)nc2-c2ccc(Br)cc2)cc1 9403380 SLMQYOGCYLCUSR-IZZDOVSWSA-N 455.308 4.692 30 40 JJEB C=CCn1c(SCC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)nc2ccccc2c1=O 9873595 BTGIBXIBMXVEHB-DEOSSOPVSA-N 455.583 4.775 30 40 JJEB COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nc(C)c(C(C)=O)cc3C#N)c2C)cc1 25252289 MKWMOSGKNDLCFO-UHFFFAOYSA-N 461.543 4.633 30 40 JJEB C[C@H]1CCc2c(sc3nc(COC(=O)c4ccccc4N/C=C/C(=O)C(F)(F)F)[nH]c(=O)c23)C1 25424651 BGMPDPNVJGZZHU-BCPZQOPPSA-N 491.491 4.523 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(O)cc2)cc1 35147524 GMHKOTRDFONOCS-RUZDIDTESA-N 468.509 4.703 30 40 JJEB COc1ccc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)NC2=O)cc1I 59224023 MSCHOKAMXDHOGD-YVLHZVERSA-N 464.328 4.808 30 40 JJEB CCCCCCCCNC(=O)c1c(O)[nH]c2c(Br)cc(Br)cc2c1=O 97956734 PRXOBLTXZXZXOJ-UHFFFAOYSA-N 474.193 4.849 30 40 JJEB Cc1ccc(N/N=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1Br 100532628 YWDPHZXXSKFCAN-DAFNUICNSA-N 478.306 4.885 30 40 JJEB CC(=O)[C@H]1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1 100709506 RARPHNYDRKDJSN-VSHGRXIXSA-N 456.414 4.776 30 40 JJEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 102169931 RMFIEGXOPLDEDU-SBXHHDGASA-N 460.505 4.877 30 40 JJEB C[C@H]1c2ccc(B3OCCNCCO3)cc2CN1C(c1ccccc1)(c1ccccc1)c1ccccc1 195998656 RQCOQFKQRXOKEP-VWLOTQADSA-N 488.440 4.887 30 40 JJEB CSc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)cc1 408751824 CIMGNMYWDKOXBI-OVCLIPMQSA-N 450.339 4.971 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OCCC 409074356 QBBYSKODDUIYKC-CJLVFECKSA-N 478.545 4.668 30 40 JJEB Cc1ccc(/N=C\c2cc(Br)cc(I)c2O)cc1[N+](=O)[O-] 409102870 FMHIZBPOJSSZTR-IDUWFGFVSA-N 461.053 4.727 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409346140 MLGMYCIBXGVCDG-INIZCTEOSA-N 469.998 4.648 30 40 JJEB COc1cc(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1OC(C)=O 1531382713 IMRNVDYOJUXTSK-VULFUBBASA-N 492.329 4.642 30 40 JJEB N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCN(c2cccc(Cl)c2)CC1 934571 QEYXGCIKXSZQLR-UHFFFAOYSA-N 473.758 4.868 30 40 JJEB CN(CCCc1n[nH]c(N)c1C#N)c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12 9245032 RDRGXFLDPAJHDX-UHFFFAOYSA-N 466.574 4.666 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC 9312598 NQIKOKWTCIABTQ-WGDIFIGCSA-N 485.536 4.806 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 9403610 NXNKWYHKCZYFGX-CRICUBBOSA-N 471.509 4.946 30 40 JJEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3cccnc3)sc2c1 9969581 DHOSHOPXKHBVQS-JOCHJYFZSA-N 487.537 4.882 30 40 JJEB CC/C(Cc1ccccc1)=N\Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1[N+](=O)[O-] 12660677 MYMMCMZYVPTTDW-HKOYGPOVSA-N 468.535 4.825 30 40 JJEB C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc1OCC 32622859 SQXLMDKOFLIBHB-DEOSSOPVSA-N 496.991 4.907 30 40 JJEB CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O 34367175 PTTVGUDRVWHQJS-JYAWBRCSSA-N 455.580 4.737 30 40 JJEB O=C(O)/C(CC(F)(F)C(F)(F)C(F)(F)F)=C(\CC(F)(F)C(F)(F)C(F)(F)F)C(=O)O 100502022 CTUFUUGZRFKXAJ-ONEGZZNKSA-N 480.148 4.898 30 40 JJEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)c1 102624353 ATZSHGPDCZUAIC-HOGKFDNTSA-N 492.553 4.720 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccccc2)cc1 102878786 RGIZFCPCZRGKOJ-HOGKFDNTSA-N 472.522 4.940 30 40 JJEB CCN(CC)C(=O)[C@H]1CCCN(CN2C(=O)/C(=N\c3ccc4ccccc4c3)c3ccccc32)C1 103682280 CFEXNGVBVNPICR-DQHMDIJASA-N 468.601 4.845 30 40 JJEB C=CCOC(=O)c1cc(Br)c2[nH]c(-c3ccc(I)cc3)nc2c1 226344559 IFNNJXUYFYAXQK-UHFFFAOYSA-N 483.103 4.940 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(OC(C)C)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 408911278 MQQPTJMMZNELQF-MDIFQPDJSA-N 454.548 4.893 30 40 JJEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)ON=C3c3ccc(Br)cc3)cc2)cc1 408977991 XMPOVKSZSNUYLX-STZFKDTASA-N 498.354 4.870 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(N2CCCCC2)cc1OC 409288418 HEKOHOXIVWYXOK-UHFFFAOYSA-N 499.409 4.611 30 40 JJEB CCOc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 409298002 MAKMSEHERWVMTC-UHFFFAOYSA-N 458.356 4.746 30 40 JJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409338526 LLUJIHDSXXGBCD-UHFFFAOYSA-N 452.580 4.708 30 40 JJEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 409358385 FROFQMFHTKLNPK-UHFFFAOYSA-N 486.594 4.554 30 40 JJEB O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCO3)c1c(O)nc(SCc3ccccc3F)nc1N2 959858 KXORXYLSWBMZRH-FQEVSTJZSA-N 477.517 4.907 30 40 JJEB O=C(C[C@@H]1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1cc(C(F)(F)F)ccc1Cl 8385360 XFAXUYAWFCSHMK-HNNXBMFYSA-N 460.909 4.985 30 40 JJEB COc1ccc(N(CC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)Cc2ccccc2)cc1 8728039 VLTGVWJLUIETEP-RUZDIDTESA-N 472.589 4.810 30 40 JJEB COC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1 9312669 VOTTZFITOVUVPP-MGDCHWCSSA-N 479.492 4.528 30 40 JJEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cccc1OC 408535730 WCCQAERVTLYWMV-UNOMPAQXSA-N 488.359 4.942 30 40 JJEB O=C(COc1ccccc1/C=C1/SC(=Nc2ccc(F)cc2)NC1=O)Nc1ccc(F)cc1 408962764 URBRRSCPTQHRLB-FYJGNVAPSA-N 465.481 4.874 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(OCc2cccc(F)c2)c(OC)c1 409125378 FCVBHASXOOZIPE-FQEVSTJZSA-N 487.911 4.531 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1OCC 409160586 UPBHVVNQFBBAQL-KGENOOAVSA-N 466.559 4.942 30 40 JJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O 409175182 WYPVOAIZTAOHLP-OEAKJJBVSA-N 469.522 4.812 30 40 JJEB COc1cccc(/C=N/n2c(N)c(C(=O)Nc3cc(C)cc(C)c3)c3nc4ccccc4nc32)c1OC 2394671 SEFYGGWXYBKOFK-FJEPWZHXSA-N 494.555 4.935 30 40 JJEB CCOC(=O)[C@](NC(=O)c1cccc(F)c1)(Nc1ccccc1C(F)(F)F)C(F)(F)F 3103122 XDRCSVWLKPJLLY-QGZVFWFLSA-N 452.326 4.508 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OCC)c(OC)c1 8437438 KSPZGDHKKHLVPH-HXUWFJFHSA-N 453.922 4.879 30 40 JJEB C=CCNC(=O)c1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(C)cc4)N3C2=O)cc1 8790198 BWGHTRXGICQAAR-BDYUSTAISA-N 490.563 4.875 30 40 JJEB biogenic CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC 9068687 XMKDDXNWHFDSMH-NPJIAGGLSA-N 480.605 4.556 30 40 JJEB COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5nc6ccccc6s5)c4ncn3n2)cc1 9305795 XDNUTYVXYHKGNI-KKMKTNMSSA-N 483.557 4.854 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 9354304 MBZYOWDUXWACJH-QHCPKHFHSA-N 478.501 4.572 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccccc3F)ccc2O1 9471397 KZEOXQOCBPLVPA-NSYGIPOTSA-N 457.501 4.970 30 40 JJEB CC(=O)C1=C(C)N(C2CCCC2)C(=O)[C@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F 12402658 GFYKNXQGMIPILJ-QHCPKHFHSA-N 450.501 4.663 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)c1 20230027 NFHSVLNWEJVJPY-DEOSSOPVSA-N 450.579 4.704 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OCC 20308042 AJRLPHSZEKGVEO-VWLOTQADSA-N 480.605 4.794 30 40 JJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(Cl)cc2)s1 102368775 WGOAAUYWKXDRCH-LFVOPCPISA-N 469.950 4.913 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccc(F)cc3)cc2)c1 102715489 FDMVKZRIJKTVHE-CZNAVJSXSA-N 488.559 4.696 30 40 JJEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1 102856479 YWKYWTCSTXHASB-CZNAVJSXSA-N 486.616 4.678 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccc(C)cc2)c1 408575725 PYOKUKFLBPDHHO-UHFFFAOYSA-N 464.587 4.956 30 40 JJEB O=C1NC(=Nc2ccccc2F)S/C1=C\c1cc(Br)c(O)c(Br)c1 408860834 GEDYFZLYNHWHAS-QPEQYQDCSA-N 472.133 4.948 30 40 JJEB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N\Nc3ccc(Cl)c(C(=O)O)c3)cc2)cc1 409215416 YLGOEUHQPNVTDX-ZMFRSBBQSA-N 465.893 4.588 30 40 JJEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccc(C)cc1 409226631 VSEAUJHOCLWXPC-UHFFFAOYSA-N 486.568 4.722 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1OC 409234002 XNXYWUAOAWPGFE-WOJGMQOQSA-N 470.978 4.616 30 40 JJEB Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1cccnc1 409288708 IVKNQLZOQKSVFN-UHFFFAOYSA-N 464.367 4.967 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)c(F)c1 1531291160 FHAADOSZILUHJH-AFUMVMLFSA-N 457.347 4.733 30 40 JJEB COC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 1436616 VFYFLNREYJZGRD-LJQANCHMSA-N 487.434 4.568 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S/C(=C/c2ccc(C(=O)OC)cc2)C1=O 2826916 PGJHASCUPJEITB-HMMYKYKNSA-N 493.581 4.632 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl 9070761 OASFPMJWGDECQX-ZHHPLPSFSA-N 470.997 4.845 30 40 JJEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 9339551 NCWNOMFKUDNYNQ-HXUWFJFHSA-N 495.790 4.557 30 40 JJEB C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2sc3c(c2c1=O)CC[C@@H](C)C3 9468006 NNXZZQIOILCNKU-GFCCVEGCSA-N 469.632 4.891 30 40 JJEB C=CCn1c(SCC(=O)N[C@@H](C)c2cc3ccccc3o2)nnc1[C@H]1COc2ccccc2O1 9580287 ZPMQDOLRBRPSRL-KSFYIVLOSA-N 476.558 4.692 30 40 JJEB CCCCCCOc1ccc(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1OC 12849709 VRYOFVAZCAKUGI-UHFFFAOYSA-N 475.593 4.656 30 40 JJEB C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 14133882 CPTVCRZUTIPETO-QFIPXVFZSA-N 498.052 4.653 30 40 JJEB CCc1cc2c(N/N=C/c3cc(Br)cc(Br)c3O)ncnc2s1 16161314 WEZUBQSMEJJAHA-CGOBSMCZSA-N 456.163 4.930 30 40 JJEB Cc1nn(-c2ccccc2C(=O)O)c2c1[C@H](c1ncc[nH]1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18198896 KYSNMWFLIUPIHS-FPTDNZKUSA-N 471.542 4.622 30 40 JJEB C[C@H]1C/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)C1 245264963 FDSGONMKYOKTPX-NQFHZVDGSA-N 458.602 4.826 30 40 JJEB C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1OC 408572725 RWYIIVVNULIFBN-QFIPXVFZSA-N 470.551 4.658 30 40 JJEB CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C2=C1CCCC2=O 409074902 NXKBUCWQXPKBLY-UHFFFAOYSA-N 464.345 4.890 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)cc1OCC 409206025 GVZBUDIEBPMJAB-PDGQHHTCSA-N 491.432 4.816 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 626251 HXGZPSPYERAIMD-VWLOTQADSA-N 491.515 4.673 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 1413254 NQDCUEZDKVUZQG-OXQOHEQNSA-N 462.329 4.759 30 40 JJEB CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(C)cc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1 3851639 FSOIGOFRHFTVQX-ZJSXRUAMSA-N 460.515 4.798 30 40 JJEB biogenic CCCc1cc(=O)[nH]c(N/N=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)n1 6144045 JHLIZSFNBCSPNH-ZMOGYAJESA-N 471.355 4.519 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 9160914 ZWKWUZUHESYDCL-XMMPIXPASA-N 458.514 4.745 30 40 JJEB O=S(=O)(c1cccc(-c2csc(N/N=C/c3ccc(Cl)cc3Cl)n2)c1)N1CCOCC1 9303549 LUHWWWPTZWJHRC-FSJBWODESA-N 497.429 4.584 30 40 JJEB CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 9329055 HYNKXEUWXFFNCU-HUPAGYGUSA-N 492.616 4.562 30 40 JJEB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2SCCC#N)cc1 9404625 IPGABUOXFMMXBW-UHFFFAOYSA-N 451.573 4.770 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(Br)c1 9762354 QXIRLBSFTVBOHY-VYAXVDJTSA-N 471.351 4.689 30 40 JJEB COc1cc([C@H]2C3=C(C[C@H](c4ccc(Cl)cc4)CC3=O)Nc3nc(C)nn32)cc(OC)c1OC 13575041 XMDPSZVWYVGIRE-WNSKOXEYSA-N 480.952 4.681 30 40 JJEB C=CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2cccc(C(=O)O)c2)NC1=O 15932019 YFCQHXBEZXDDIC-BOPFTXTBSA-N 459.321 4.604 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2)cc1Cl 16733438 XGDDIRMUURUQFD-QFIPXVFZSA-N 456.970 4.659 30 40 JJEB C[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1C(=O)CS/C1=C\C(=O)C(C)(C)C 21192226 CMUNISDWFXKSNQ-NQRZERFFSA-N 452.576 4.625 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)cc2)c(C)c1 24303423 YTBWOGTVGMWBFT-RUZDIDTESA-N 462.590 4.788 30 40 JJEB COc1ccc(C(=O)C2=CN(c3ccc(OC)c(OC)c3)c3cc(F)ccc3S2(=O)=O)cc1 32984373 CDZKJXPDTMFRNG-UHFFFAOYSA-N 469.490 4.501 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc(O)c2)cc1OC 35147199 OLJBWIBCVQGCOM-RUZDIDTESA-N 473.525 4.539 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102883151 NDSBMUPGQDQVRK-NXLSWJSLSA-N 458.514 4.501 30 40 JJEB Cc1ccc(/N=C2\S[C@@H](CC(=O)NCc3ccccc3)C(=O)N2Cc2ccccn2)c(C)c1 105810537 KAMBBNKKWOEEOD-PNJMJVHGSA-N 458.587 4.537 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1cccc2ccccc12 408722631 ACHONHYJSWCJQR-FLHRFAJFSA-N 478.548 4.959 30 40 JJEB CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1cccc2ccccc12 408765682 NDRVMLWXGXHLGH-WYMPLXKRSA-N 458.381 4.747 30 40 JJEB COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1O 408916933 IZCLPTPCMSVZFO-AMQQTSRNSA-N 460.511 4.903 30 40 JJEB C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3Cl)=C(C(=O)OCC)C2=O)cc1OC 409054869 GZUSZWAROJEUCC-ZHZULCJRSA-N 499.972 4.775 30 40 JJEB CC(=O)O[C@@H]1C[C@@H]2[C@@H](C=C(C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3C=C1C)C2(C)C 585660604 WTURHHSEHGCTBS-HMSMJMPBSA-N 480.601 4.668 30 40 JJEB biogenic,in-vitro C=CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nc2scc(-c3ccc(C)o3)c2c1=O 1016342 OCTXTPNBIJPYCJ-UHFFFAOYSA-N 466.540 4.916 30 40 JJEB O=C(O)c1ccc(N2C(=O)C[C@@H](SC(=Nc3ccc(Cl)cc3)NCc3ccccc3)C2=O)cc1 1064396 NCNHKDUUTKIJKB-OAQYLSRUSA-N 493.972 4.881 30 40 JJEB COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc23)cc1 2400866 FACJVFDIWLODAG-MZJWZYIUSA-N 491.960 4.544 30 40 JJEB CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 8980285 FMARDDZQERFWOT-JOCHJYFZSA-N 457.578 4.687 30 40 JJEB O=C(NC1=C(NCc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O)c1ccc(Br)o1 9090360 HQRKRLOQVCEQGA-UHFFFAOYSA-N 485.721 4.506 30 40 JJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Br)cc1 14133302 LVZQFQIRXULIMN-UHFFFAOYSA-N 473.396 4.845 30 40 JJEB CCOc1cccc(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1OCC(=O)O 30820806 YVQQIXYNARSIKY-YUMHPJSZSA-N 499.531 4.667 30 40 JJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4cccc(OC)c4)cnn32)cc1 44858884 DQDVTHWUNZIDJG-XMMPIXPASA-N 472.545 4.811 30 40 JJEB COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OCc1ccc(Br)cc1 59445104 WSBOBJYUOVJMRQ-ZVHZXABRSA-N 489.391 4.658 30 40 JJEB N#Cc1c(N)nc2sc(C(=O)Nc3ccc(C(F)(F)F)cn3)c(N)c2c1-c1cccs1 215708539 UXWVNFUAEFBPHK-UHFFFAOYSA-N 460.466 4.727 30 40 JJEB CCn1c(S/C(=C\c2ccc(OCC#N)c(OC)c2)C(=O)O)nnc1-c1ccc(Cl)cc1 408634794 URUKAUKUZNWQGX-UYRXBGFRSA-N 470.938 4.747 30 40 JJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCC#N)c(OCC)c2)C1=O 408998509 QUAMLFPLAQBFFI-HKWRFOASSA-N 450.516 4.531 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 409129539 GVFAHDFVYRRHPS-PXLXIMEGSA-N 497.569 4.774 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Cl)c1 409280674 JPRBBOKMTCLDAT-UHFFFAOYSA-N 473.758 4.894 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C(=O)OC)o1 409301801 GMULALOTFBRQGN-UHFFFAOYSA-N 480.318 4.650 30 40 JJEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@H](c2ccc(OC)c(OC)c2OC)CC(=O)O3)C1=O 1081801482 CGFIGEPUDVFWSB-ZFJBLLOBSA-N 488.492 4.778 30 40 JJEB COc1ccc2occ([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccccc3OC)C5=O)c(=O)c2c1 1081801575 URAKKXRMEOPHRP-DAFNMPDCSA-N 496.471 4.867 30 40 JJEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc23)cc1 2397047 ITNKYOWKNTZVME-MZJWZYIUSA-N 475.961 4.844 30 40 JJEB Cc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cc(C)ccc3C)c3nc4ccccc4nc32)cc1 2433996 BMAHYZHROOTQFO-RWPZCVJISA-N 469.570 4.807 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 4761749 QMDFOIWFTNPYNG-DQXHVOOISA-N 495.616 4.964 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1ccncc1 8964735 JGJQZNDVUNQLFZ-LMXVXWCUSA-N 478.633 4.922 30 40 JJEB biogenic CCCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9374881 NVAQNDSXLYTWLI-OAQYLSRUSA-N 452.463 4.546 30 40 JJEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2Cc2ccccc2)cc1 9846441 VFSPNKPOYKIBOP-UGSMRDLSSA-N 489.553 4.554 30 40 JJEB Cc1ccc(-c2cc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)c3ccccc3n2)o1 13098220 NZYZSJHEBMZGHH-UHFFFAOYSA-N 474.542 4.526 30 40 JJEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4cccc([N+](=O)[O-])c4)C3=O)n2)cc1 13573915 PCAVCOFPVLBFGP-NFFVHWSESA-N 498.524 4.946 30 40 JJEB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCCS/C2=N\c2ccccc2)ccc1Cl 14358679 VMWMSSJAYLPFCU-LNVKXUELSA-N 466.028 4.637 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(F)cc2)cc1C 24080878 NLKNFDQNSHWMEQ-XMMPIXPASA-N 468.569 4.843 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1C 24081059 WLIWZDDBLQTPCA-XMMPIXPASA-N 450.579 4.657 30 40 JJEB N#Cc1cc2c(N)c(C(=O)Nc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)sc2nc1N 30831878 MRNWAAGPOMIPNU-UHFFFAOYSA-N 486.601 4.740 30 40 JJEB Cc1ccccc1C(=O)N1CCN(c2oc(-c3ccc(COc4ccccc4)o3)nc2C#N)CC1 33011552 LNRJCPVNSQPLJW-UHFFFAOYSA-N 468.513 4.656 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 34863718 GFVXBQCSDNQWPZ-NDENLUEZSA-N 487.961 4.865 30 40 JJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccn1 35164803 WPHJBTIFSTZQAW-DEOSSOPVSA-N 494.592 4.860 30 40 JJEB CCCCCOc1cc(N(CC)CC)ccc1/C=c1/sc(=C(C#N)C#N)nc1-c1ccc(O)cc1 35196361 AZPAAEZFYGYSSL-WGOQTCKBSA-N 486.641 4.958 30 40 JJEB CCCCCN(CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)[C@H](C)CCC 48343198 DZVDJWUEULWEMI-HXUWFJFHSA-N 464.676 4.557 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccccc3F)ccc2O1 102650663 ANJPYHLEOFUADH-NEMSTITPSA-N 457.501 4.814 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC)cc2)nc1C 102928401 LKKNZHSHQOCTRJ-SELCWUDQSA-N 498.944 4.526 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OCC(=O)Nc1ccccc1 408529060 GVTGLYAKRRSIKV-JCMHNJIXSA-N 459.527 4.604 30 40 JJEB CNCc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)c1C#N 408750923 UBVMPZWTXIEXPN-UHFFFAOYSA-N 489.582 4.693 30 40 JJEB CCc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccc(Br)cc1 409133453 KYKZCNWZMIKKNX-UHFFFAOYSA-N 476.330 4.823 30 40 JJEB Oc1c(Br)cc(/C=N/NC(=S)Nc2ccc(F)cc2F)cc1Br 3264648 IEOBKLSFJGDQAQ-KPSZGOFPSA-N 465.117 4.516 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3cccc(Cl)c3Cl)nnc12 3296011 IDEKZVXDYBYBDM-GFCCVEGCSA-N 474.373 4.656 30 40 JJEB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nnc2-c2ccccc2OC)cc1 3442904 ZLQPVUPQLIAWFR-UHFFFAOYSA-N 485.569 4.944 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccs2)nc1C 6144019 WXFBZTQZDHMLIT-SFHVURJKSA-N 480.567 4.947 30 40 JJEB Cc1ccccc1Cn1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c2ccccc21 8451357 XDALHYUVBZFCBQ-RDRPBHBLSA-N 480.620 4.829 30 40 JJEB COc1ccc(-n2c(C)c(C)c3c2ncn2nc(CO/N=C/c4ccc(Cl)cc4)nc32)cc1 9061229 TYALQXBIKZLIAW-KKMKTNMSSA-N 460.925 4.898 30 40 JJEB C=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C(\C)c1ccc2c(c1)OCCO2 16035398 YCRJHDQPWBISFP-PDQPMNDQSA-N 457.502 4.948 30 40 JJEB CSc1ccccc1/N=C1\C(=O)N(CN2CCN(c3ccccc3F)CC2)c2ccccc21 16248808 DBKWRLRVMCITBJ-FVDSYPCUSA-N 460.578 4.795 30 40 JJEB COc1cc([N+](=O)[O-])cc(/C=N/CCCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O 19849701 UMPZQFCATGVEGO-FOKLQQMPSA-N 456.377 4.547 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccs1 20219403 GFOUZLKORQZRMU-OAQYLSRUSA-N 468.575 4.813 30 40 JJEB Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20390446 BWRMCNGDVHVURD-DEOSSOPVSA-N 450.579 4.560 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2cccc([N+](=O)[O-])c2)cc1 22742835 VKXHETXZBFOMEE-VLIAUNLRSA-N 485.422 4.629 30 40 JJEB COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)c1 102946832 HCARGNZBFXLZHW-BUHFOSPRSA-N 450.516 4.507 30 40 JJEB CCOc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc(Cl)c1O 408975190 KDEZPMGJMJECEK-VULFUBBASA-N 485.951 4.948 30 40 JJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl 409083904 OUMIAYYPSYPMHT-GJHJDQPQSA-N 467.352 4.959 30 40 JJEB C[C@@H](Oc1cc(N(C)C)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O)C(=O)O 409285957 VENMNIIQYUGXFJ-QGZVFWFLSA-N 496.523 4.610 30 40 JJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O 409295744 PAJJYGCUMUOOQH-UHFFFAOYSA-N 465.145 4.633 30 40 JJEB COc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Br 1100337 UYNGURJWGXEMDK-UHFFFAOYSA-N 481.184 4.921 30 40 JJEB COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1cc(C)ccc1[N+](=O)[O-] 2792589 RVPFXGOLGUIFKM-AUEPDCJTSA-N 463.466 4.624 30 40 JJEB Cc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Br)cc4)ccc3C2=O)o1 8990414 NJYRPUHSGRYJEY-GRSHGNNSSA-N 461.289 4.734 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C 9380362 VTAFDGPKXSCERV-HSZRJFAPSA-N 482.533 4.697 30 40 JJEB COc1cccc(/C(C)=N/Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])c1 12529324 YLXWOXPYFNLBHG-JJIBRWJFSA-N 468.535 4.857 30 40 JJEB Cc1ccc(SCC(=O)/N=C(\NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc1 14730328 GMEWEOCRJHQXMH-UHFFFAOYSA-N 490.608 4.941 30 40 JJEB CC(=N\OC(=O)Nc1cccc(Cl)c1)/C(=N\NS(=O)(=O)c1ccccc1)c1ccc(C)cc1 16291482 FXUKCAJYOGJMDW-MKXAFSQGSA-N 484.965 4.956 30 40 JJEB C[C@@H](Cc1ccc2c(c1)OCO2)[C@@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccccn3)nn21 18198681 HKDKLUQJVBRRNO-NPMXOYFQSA-N 475.574 4.547 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc([N+](=O)[O-])c1 20149804 GTKXFWKMEQHQMU-QHCPKHFHSA-N 477.517 4.651 30 40 JJEB CCOC(=O)C1=C(Nc2ccccc2)O/C(=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)C1=O 39126526 DZYLHONMUDNFIK-LFVJCYFKSA-N 492.535 4.820 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102492224 SNYCTFLCDXGFOQ-NPJIAGGLSA-N 489.572 4.583 30 40 JJEB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCc1ccccc1C#N 106710901 FXTJQZPEEMDLDY-OYKKKHCWSA-N 499.548 4.821 30 40 JJEB C=CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OC 408884890 VXJGSQMBQJUONO-UHFFFAOYSA-N 454.482 4.843 30 40 JJEB C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1Cl 408895268 DJPMNTWORJWMSM-RGEXLXHISA-N 454.910 4.750 30 40 JJEB C=CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 3656181 GJMFAVYTNRZDIX-VWLOTQADSA-N 485.467 4.971 30 40 JJEB COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CN3CCc4ccccc43)c3ccccc23)cc1 8430672 INQWCQJCCIBZRS-ZHSJKAEUSA-N 452.554 4.970 30 40 JJEB C=CCc1ccccc1OCCOc1ccccc1/C=C1/C(=N)N2N=C(CC)SC2=NC1=O 8816807 WVCTXKOCEBMTLM-IMKFMKBKSA-N 460.559 4.902 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9461656 BHUUWOFZWBPDDY-HXUWFJFHSA-N 499.317 4.546 30 40 JJEB C=CCn1c(SCCOc2ccc(Br)cc2)nnc1[C@@H]1COc2ccccc2O1 9464795 KPVRGEDNPFMTAY-IBGZPJMESA-N 474.380 4.910 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 12062928 QOALKPZDVOUDTA-RCDICMHDSA-N 491.569 4.742 30 40 JJEB C=CCN(CC=C)C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(C)cc1C 13140144 TVFMGOYLMIOCDD-UHFFFAOYSA-N 453.633 4.974 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OCC 16735687 VDDMJUPRAWQUOK-QFIPXVFZSA-N 464.543 4.719 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(Br)c2)cc1F 16736588 ZXGAQOXVOWAVQS-NRFANRHFSA-N 497.320 4.770 30 40 JJEB CCCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(CC)cc2)n(C)c1=O 96019537 GGJSTVUOEOLCSD-LJQANCHMSA-N 451.615 4.607 30 40 JJEB O=C1C(=O)N(Cc2ccco2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1 101069888 XEVKDMPRAMGAJP-LFVOPCPISA-N 483.274 4.572 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccco1 102698138 PYUPTWAUIMEMHJ-CJJGVWJISA-N 488.584 4.931 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2cccs2)nc1C 102798766 XHNCVHXSKFLRPB-GROYHEBESA-N 468.556 4.624 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)c1 102892578 PHNSCRCAEHEXSD-IOUQRVAPSA-N 484.552 4.816 30 40 JJEB O=C(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(Cl)c([N+](=O)[O-])c1 102956453 TXQMAYKWZPADEB-LYBHJNIJSA-N 471.698 4.855 30 40 JJEB COc1c(Br)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Br 409030985 GBMDATMKDUVUQP-IGLQUIOVSA-N 475.984 4.934 30 40 JJEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2ccccc2C(=O)OC)nnc1-c1ccncc1 409190113 KUFDLJGRVBWMCU-CVKSISIWSA-N 488.529 4.957 30 40 JJEB CCOC(=O)[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409406786 YWLDIWIRDHCNMB-KRWDZBQOSA-N 475.932 4.930 30 40 JJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@@H](c3ccncc3)CC(=O)O4)C1=O)cn2C 1081801722 RLMTWHHEZAKNKK-JGHSGIRGSA-N 452.466 4.639 30 40 JJEB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Br)c1 2249775 RCWNIMDWSSLTNY-WKULSOCRSA-N 499.372 4.741 30 40 JJEB Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(Cc2ccco2)C2=C1C(=O)CC(C)(C)C2 2492038 HLCIJUNESBWBKC-RUZDIDTESA-N 499.489 4.553 30 40 JJEB N#Cc1ccc(-c2csc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1 9223083 NWPFFIYHGDZUGZ-UHFFFAOYSA-N 494.642 4.818 30 40 JJEB C=CCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)nc2ccccc2c1=O 9834421 YRKQYFJCQICUPE-QHCPKHFHSA-N 484.581 4.954 30 40 JJEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3cccnc3)sc2c1 9969582 DHOSHOPXKHBVQS-QFIPXVFZSA-N 487.537 4.882 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)nc2sc(CC)cc2c1=O 9988278 NACWHDHYAKCWOQ-QGZVFWFLSA-N 471.648 4.779 30 40 JJEB Cc1ccc(/C=N/n2c(-c3ccc(Cl)cc3)cs/c2=N\CCN2CCOCC2)c(C)c1 12312219 MDCPYGIURJZHOY-WSWVBUEFSA-N 455.027 4.602 30 40 JJEB CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@@H]1N(O)C(=O)NC1CCCCC1 13757101 IUHQJWIGGWCVJW-CNPYVQQSSA-N 459.012 4.985 30 40 JJEB CCOc1cccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)c1 20177763 SOENZDAZVKEGQM-FIMBPPNMSA-N 495.616 4.964 30 40 JJEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@H](C)C[C@@H](C)C3)C2=O)c(OC)c1OC 20610681 VPQPGJTXWKINJI-NNMJQWOPSA-N 453.535 4.512 30 40 JJEB biogenic C=CCSc1ccccc1NC(=O)Cn1c(=O)n2nc(-c3ccc(OC)cc3)nc2c2ccccc21 32739546 GTDRMTRDKQPBFI-UHFFFAOYSA-N 497.580 4.637 30 40 JJEB O=C1/C(=N\c2ccc(OC(F)(F)F)cc2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 95346331 YCEGERCLJGSBRU-GDWJVWIDSA-N 494.517 4.828 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OCC)cc2)cc1 101287655 ZSGWHQORAKYAKY-NXLSWJSLSA-N 456.498 4.671 30 40 JJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)cc1 102692477 NHUQNSNPKYOXOL-ONQGDUAMSA-N 484.596 4.866 30 40 JJEB C#CCOC(=O)c1cc(I)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 226360993 FDNCJKUEMOYHNE-UHFFFAOYSA-N 491.108 4.976 30 40 JJEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)cc(Cl)c2O)C2=C1CCCC2=O 409064083 BNIGLEFWNPHRCY-UHFFFAOYSA-N 450.318 4.587 30 40 JJEB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(Cl)c1OCc1ccccc1C#N 409136510 RNHZTEHEEKZFIV-UDWIEESQSA-N 472.950 4.872 30 40 JJEB CCOC(=O)COc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1 409281700 NUYYDSWRYSALND-UHFFFAOYSA-N 495.457 4.906 30 40 JJEB COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1O[C@@H](C)C(=O)O 409292651 FKXCQUJZEJUOGA-INIZCTEOSA-N 483.480 4.552 30 40 JJEB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409347139 MPGCDAQPLVCLAT-UHFFFAOYSA-N 497.646 4.737 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc2c(cc1OCC)OCO2 1531342783 MBUVLOUCMJMGLU-WYMPLXKRSA-N 472.339 4.511 30 40 JJEB COc1ccc(/C=N/n2c(N)c(C(=O)Nc3cccc(C)c3)c3nc4ccccc4nc32)cc1OC 2265025 ITTDTUMYEORJKC-WKULSOCRSA-N 480.528 4.627 30 40 JJEB CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1ccc(C(F)(F)F)cc1)C(F)(F)F 3103253 VSEADJKMLVOIJN-KRWDZBQOSA-N 452.326 4.508 30 40 JJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1ccc(F)cc1 3639955 IRMLWEGRMXBQEL-NUANOYTQSA-N 491.559 4.918 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C(C)C)cc2)cc1 6016962 KVABQEHWWIGMIB-DEOSSOPVSA-N 490.581 4.549 30 40 JJEB CCN1C(=O)/C(=C\c2cc(I)c(O)c(OC)c2)S/C1=N/c1ccccc1 8452085 GQHHRHLEWIIWCT-XKOOYEHJSA-N 480.327 4.629 30 40 JJEB COCc1nc2ccccc2c(C)c1C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 8753501 IBKMPNRIOKPLMR-AWEZNQCLSA-N 463.559 4.543 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1 9178572 NJZIWJFQLLHUNG-NPJIAGGLSA-N 480.605 4.638 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c1 9424272 RYUPGGPHUVLNIE-XMMPIXPASA-N 475.497 4.618 30 40 JJEB CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 9851454 OXMOUMZNESLHBN-UVPKWBSNSA-N 452.363 4.988 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCOC)cc1 16733265 CZQBTFIHHCLTGE-JOCHJYFZSA-N 471.937 4.528 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(Cl)cc1 102703223 AXZOPSMOVRBYEH-MOBKVPTQSA-N 457.954 4.751 30 40 JJEB COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)o2)c(OC)c1 408867803 LVEWQRUBEPVLAR-OPEKNORGSA-N 476.316 4.609 30 40 JJEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O 409035848 UIPJCBQXFVFVSL-UHFFFAOYSA-N 454.523 4.672 30 40 JJEB COc1ccc(-c2ccc(/C=C3/S/C(=N\c4ccc(C(=O)O)cc4)N(C)C3=O)o2)c([N+](=O)[O-])c1 409051491 CVGPRQBNJPQHQZ-PEOCZFDFSA-N 479.470 4.795 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 409353422 KMYVXAWRANSCPO-SFHVURJKSA-N 463.607 4.809 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1Cl 409365468 ZUKSKDWSMLGDAG-UHFFFAOYSA-N 485.283 4.778 30 40 JJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cc(F)c(F)c(F)c3)C[C@H]1C)C2=O 524731871 NDRFCYXKDANVCT-CLTRCRFRSA-N 467.827 4.693 30 40 JJEB biogenic COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@@H](c3ccc(OC)c(O)c3)CC(=O)O4)C1=O)cn2C 1082732998 MHYDNCVVMHIDNQ-UEAIBJGASA-N 497.503 4.958 30 40 JJEB C#CCOc1c(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 1531234468 YSHSNCMZZCASMO-DHRITJCHSA-N 488.769 4.668 30 40 JJEB COc1ccc([C@@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@@](C)(O)[C@@H]2C(C)=O)cc1 707579 FFFRFJNTNOZHDD-WXFUMESZSA-N 472.379 4.856 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccccc2)nc1C 2703898 UCOHKDDHMWOLPS-LJQANCHMSA-N 458.495 4.651 30 40 JJEB CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2I)C2=C(CCCC2=O)N1 3098446 BHFRYIVUHFSFSM-FQEVSTJZSA-N 477.342 4.745 30 40 JJEB CCOc1ccc(/C=N/N2C(=O)c3ccccc3N[C@]2(C)c2cccc([N+](=O)[O-])c2)cc1OC 3663792 HRPIMPBBDROFET-IPACTHBOSA-N 460.490 4.777 30 40 JJEB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)C[C@@H](C)CC3)cc1 9354708 ZKZIDMPKPRIRBL-INIZCTEOSA-N 459.637 4.808 30 40 JJEB CCN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1ccc(Cl)c(Cl)c1 9428469 RBTIJKLDWABDRF-GFDWPABASA-N 466.346 4.672 30 40 JJEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1)c1ccccc1O 12623463 PGHKESRONVNZDT-LPYMAVHISA-N 460.899 4.591 30 40 JJEB Cc1cc(/C=N/Nc2ccc(I)cc2)c(C)n1-c1ccc(C(=O)O)cc1 13140290 TVFOYIOAJUSUBW-WSDLNYQXSA-N 459.287 4.843 30 40 JJEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)c(OC)c1OC 13553094 GFAJWSBLRKMOSQ-QRQCRPRQSA-N 462.502 4.673 30 40 JJEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(Cl)cc2)cc(OC)c1OC 18197802 JUNQFKCTZPPEME-RBZFPXEDSA-N 481.936 4.753 30 40 JJEB Cc1nn(-c2ccccc2C(=O)O)c2c1[C@@H](c1ncc[nH]1)C1=C(C[C@H](c3cccs3)CC1=O)N2 18198898 KYSNMWFLIUPIHS-RCDICMHDSA-N 471.542 4.622 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 24303408 JADSTUOCKPFTMW-DEOSSOPVSA-N 450.579 4.657 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3ccc(O)cc3)c2c1 35164353 HNBCGHYTFGPSHL-HHHXNRCGSA-N 482.536 4.632 30 40 JJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 102368630 ISKHTIOXVFPPAF-IUKMQXEJSA-N 464.606 4.971 30 40 JJEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl 223525891 IOLMUKABYLGYCX-SANMLTNESA-N 478.976 4.800 30 40 JJEB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OCC 408966436 OKIOFJLBAZMJJC-XDHOZWIPSA-N 490.965 4.581 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(N(CC)CC)cc2)C1=O 409053017 WAHVNCCDFMXSLL-PGMHBOJBSA-N 464.587 4.703 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccc(Br)cc1 409141352 JKRKLAKGPDHUFL-WRRWFRCUSA-N 495.373 4.568 30 40 JJEB CCOC(=O)COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1 409289585 NTDFCTXCGQIZEG-UHFFFAOYSA-N 467.481 4.634 30 40 JJEB CCOC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409298873 PTOIKQNCLKZMIN-IBGZPJMESA-N 490.604 4.723 30 40 JJEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCc4ccc5c(c4)OCO5)c(OC)c3)C2=O)s1 409333190 CRVQAQOETCHSLW-JWQBCEILSA-N 495.582 4.835 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409345732 NHBGRRUBCGLQKQ-HSZRJFAPSA-N 477.634 4.939 30 40 JJEB C=CCSc1nnc2c(n1)O[C@@H](c1c(OC)cc(OC)cc1OC)N(C(=O)CC)c1ccccc1-2 2122461 CAZNGSJDHNZFLT-DEOSSOPVSA-N 494.573 4.677 30 40 JJEB CN1CCN(c2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])CC1 4004635 BEEACHYNUSEXNL-UHFFFAOYSA-N 493.604 4.747 30 40 JJEB CC[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O 9216845 AYXDYSHKRLQVQM-MIBLDLCBSA-N 464.360 4.841 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 9354036 XRPRVURCXYCOIB-NSYGIPOTSA-N 484.508 4.739 30 40 JJEB COc1ccc(/N=C2\S[C@H](C(=O)NCCc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 9762425 UONCUYJRWZEJEE-IOYDYCAWSA-N 491.588 4.715 30 40 JJEB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 12140070 RWMFCSKCMIIBII-INIZCTEOSA-N 459.637 4.808 30 40 JJEB Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccc4c(c2)OCO4)C2=C(CCCC2=O)N3)cc1 17041771 ZSNGKQIYWMNEQU-NRFANRHFSA-N 473.554 4.664 30 40 JJEB CCn1c(CN2CCCCCC2=O)nnc1S[C@H](C)C(=O)/C=C1/N(C)c2ccccc2C1(C)C 29866853 ZJKNLDHAZHKYMC-IPEVAPCJSA-N 481.666 4.562 30 40 JJEB COc1ccc(C(=O)Nc2ccc(C(=O)C3=Cc4cc(OC)c(OC)cc4CCN3C)cc2)cc1 62001618 OCGYUPXMTQYFEG-UHFFFAOYSA-N 472.541 4.676 30 40 JJEB biogenic COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 100281153 AFSMKZQADQAOOR-DSWYMIRZSA-N 491.544 4.773 30 40 JJEB COC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]21 247859060 VOTTZFITOVUVPP-NXNJFABFSA-N 479.492 4.528 30 40 JJEB C#CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1OC 408566179 DYDRWKNFONAGHC-OAQYLSRUSA-N 486.981 4.977 30 40 JJEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 408595732 MRAAUBCYPXXEHL-UHFFFAOYSA-N 494.617 4.956 30 40 JJEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1 408865883 FDLMAEDKUDLKNC-WQRHYEAKSA-N 462.449 4.945 30 40 JJEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2Cl)cc1 408944798 VGQLRNRNTQNZBI-UUYOSTAYSA-N 490.881 4.679 30 40 JJEB COC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1Br 408961504 MQRMOBMLUDORAQ-CXUHLZMHSA-N 495.782 4.854 30 40 JJEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)C1=O 409336553 PCIFMWNLOQNRAD-JLPGSUDCSA-N 492.547 4.531 30 40 JJEB C=C(C)Cn1c(SCC(=O)Nc2ccccc2OC)nc2sc3c(c2c1=O)CCCC3 641550 YHYIGWSZLZBMPX-UHFFFAOYSA-N 455.605 4.652 30 40 JJEB C[C@H](NC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1 2337350 KCHJLGPZGNDIDD-RDPSFJRHSA-N 494.574 4.580 30 40 JJEB N#Cc1ccsc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 2889022 KTSICDHXCYEDDZ-UHFFFAOYSA-N 464.597 4.600 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 8857687 DTOBWZAQNINARH-VWLOTQADSA-N 489.572 4.658 30 40 JJEB C[C@@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9204316 XRTJWGIGRCTDDT-SNVBAGLBSA-N 489.504 4.989 30 40 JJEB Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc2C#N)cc1 12421258 WONQEMGXIROSRZ-GOSISDBHSA-N 450.564 4.554 30 40 JJEB Cc1ccccc1N(CC(=O)Nc1sc2c(c1C#N)CCCC2)S(=O)(=O)c1ccccc1 22278995 PAKDXXPCTSPZTK-UHFFFAOYSA-N 465.600 4.641 30 40 JJEB O=C(Oc1cccc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1)c1ccccc1 33395440 PWENEKREFAMXLY-RRAHZORUSA-N 485.592 4.517 30 40 JJEB CN1C(=O)/C(=C/c2cc(Br)ccc2O)S/C1=N/c1ccc(Cl)c(C(=O)O)c1 100260949 HIWIMNFNFZSJFK-JGIKTHJUSA-N 467.728 4.740 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 102879927 MQOVUTYKCRTMEH-HUPAGYGUSA-N 476.617 4.897 30 40 JJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCC 408781859 FJWVNIVQDKZDGU-WOJGMQOQSA-N 499.361 4.696 30 40 JJEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1 408947258 BMPQFZLCNYJTSI-CVKSISIWSA-N 480.564 4.833 30 40 JJEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1nc2ccc(OCC)cc2s1 2664330 OWTBFMHBNFCGSA-UHFFFAOYSA-N 499.593 4.921 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nnc1[C@H]1COc2ccccc2O1 8896724 RDPZQWZLUDDJDL-HSZRJFAPSA-N 491.617 4.698 30 40 JJEB C=CCn1c(SCC(=O)NCc2cccc(OC)c2)nnc1-c1ccc(C(C)(C)C)cc1 9961977 PRYGUIJFTUNZML-UHFFFAOYSA-N 450.608 4.846 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(OC)c(OC)c1 17137840 HLZCWSJKQXBUKX-VWLOTQADSA-N 497.588 4.662 30 40 JJEB COc1cc(N2CCCC2)c(OC)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 33541192 MCEVXXHVZRJSJM-MTDXEUNCSA-N 454.530 4.563 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@@H]3c3ccccc3)c2c1 35165232 IPIAKZSXUICJMK-VWLOTQADSA-N 497.507 4.906 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1Cl 96321731 MHFGCICBZXTNKZ-JOCHJYFZSA-N 483.927 4.743 30 40 JJEB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 100914889 COVIEYRRXPUUBC-ACRUOGEOSA-N 498.457 4.703 30 40 JJEB COc1ccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2)cc1 107963269 QPUZYZXTGKXGNB-UHFFFAOYSA-N 473.525 4.841 30 40 JJEB Cn1nnnc1-c1cccc(N=C(O)[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)c2cccc(Cl)c2)c1 328589577 BJORTFYOCNIPJL-LPTQZCDUSA-N 464.957 4.592 30 40 JJEB C#CCOc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)cc1OC 408634000 QVNFGRBOEKVJMJ-ODLFYWEKSA-N 472.906 4.637 30 40 JJEB O=C(COc1c(Br)cc(/C=N/O)cc1Br)Nc1ccc(Cl)cc1 409225690 QZOMCLGHCXJAJM-FBCYGCLPSA-N 462.525 4.691 30 40 JJEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC#N 409291209 PGKWRVOSSNICFG-UHFFFAOYSA-N 495.377 4.633 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(Cl)c(Cl)c1 409346611 PAMUOLPYYQYGRE-UHFFFAOYSA-N 485.283 4.778 30 40 JJEB CCC/N=C1\S/C(=C\c2ccc(OC[C](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C 1560405332 GXAVJXPUACHELF-XHOZKXSISA-N 459.975 4.811 30 40 JJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nnc1-c1ccccc1OC 2629872 DARFTRPJHCVCIQ-HNNXBMFYSA-N 479.631 4.928 30 40 JJEB C[C@H]1CCC[C@@H](N2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@@H]1C 9331172 GUUJHPDRNDMCKM-JXMYHYCOSA-N 466.500 4.621 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(-c3nccs3)c2C)nnc1[C@@H]1COc2ccccc2O1 9882289 ANGJTFMGQDRMLY-NRFANRHFSA-N 493.614 4.816 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C)o1 13551390 SFIXGPWBFPVJCD-DEOSSOPVSA-N 461.514 4.700 30 40 JJEB Cc1c(Cc2ccccc2Cl)c(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N 20462130 AEWSIWYZHMKZJX-UHFFFAOYSA-N 459.981 4.656 30 40 JJEB Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2/CCc3ccccc32)c(C)c1 33415790 OFAPPYZLRUKCPU-FLFQWRMESA-N 450.520 4.775 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2nc(N3CCCCC3)sc2c1=O 65320149 ZIIKUSMWYHEPII-UHFFFAOYSA-N 483.663 4.685 30 40 JJEB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)cc1C 107833748 QGGYXKOFBPOYFN-ZRDIBKRKSA-N 496.036 4.795 30 40 JJEB COC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]21 247859047 VOTTZFITOVUVPP-BCCVMWATSA-N 479.492 4.528 30 40 JJEB C=C[C@]1(C)C[C@H](OC(=O)CSCCN(CC)CC)[C@@]2(C)CCC[C@@]3(CCC(=O)[C@H]23)[C@H](C)[C@H]1O 257173378 LQNCUJUDACWLRV-MBGJCKOBSA-N 479.727 4.722 30 40 JJEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)c1 408702510 GCPYCJIBIJYHDL-QFIPXVFZSA-N 473.953 4.751 30 40 JJEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1cccc(Cl)c1Cl 408743123 UUJRBFZNVQKLDW-PKIICXIDSA-N 471.163 4.522 30 40 JJEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(OCc2ccccc2F)c(I)c1 409094212 CBKSONFDZSUNHD-FOKLQQMPSA-N 492.248 4.759 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC 409314395 GALAKJAQGZNYHJ-UHFFFAOYSA-N 471.399 4.849 30 40 JJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409405314 TYHQKVWRSWOBQS-KRWDZBQOSA-N 475.932 4.930 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(I)cc1 1531329189 LYBHRNQKYGFYPT-SRZZPIQSSA-N 496.146 4.598 30 40 JJEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OC)c([N+](=O)[O-])c1)O2 2704832 HPKJVVPQJILWKO-OYKKKHCWSA-N 497.463 4.859 30 40 JJEB COc1ccc(/C=C/C(=O)OC2=C(Sc3ccccc3[N+](=O)[O-])C(=O)CCC2)cc1OC 3205462 WIZBDNRZMVYYJH-ACCUITESSA-N 455.488 4.925 30 40 JJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 6015348 MWIWEUQOJFKMSZ-QFIPXVFZSA-N 467.909 4.863 30 40 JJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)cc1 8383820 IQIVOFCJOCPMBC-BVZFJXPGSA-N 479.573 4.804 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C(/c2cccnc2)c2ncc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1 8762790 OEOODZZHZNHPDW-QQXSKIMKSA-N 466.763 4.830 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 9046498 ITYFDNCWPPRNAX-OAQYLSRUSA-N 487.493 4.996 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC 9071005 MTPWHDRLTGBLCB-SFHVURJKSA-N 456.545 4.622 30 40 JJEB Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1 9255593 MLCNRKSBZFMRKF-HXUWFJFHSA-N 479.631 4.794 30 40 JJEB C[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1-c1ccc(F)cc1)N(C)C 9781569 OSQJTJSYFRDCOK-OAHLLOKOSA-N 498.653 4.962 30 40 JJEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C(\C)c2ccccc2Cl)cc1 12623460 IOGKNQJSTYKKCU-OEAKJJBVSA-N 474.926 4.894 30 40 JJEB Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccc4c(c2)OCO4)C2=C(CCCC2=O)N3)cc1 17041767 ZSNGKQIYWMNEQU-OAQYLSRUSA-N 473.554 4.664 30 40 JJEB CC(C)(C)c1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20171193 WOIVQWXBACNVFR-ZOYLIWTNSA-N 488.628 4.684 30 40 JJEB CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4Cl)CC3)o2)cc1 21799816 AQOQAVAEYRGOJG-FMIVXFBMSA-N 462.937 4.731 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(O)cc2)cc1OC 35147251 MJFSKFAULFZXSU-OAJCAZATSA-N 485.536 4.630 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccc(O)c3)c2c1 35165150 DBVNIVXNAVJSPX-RUZDIDTESA-N 486.499 4.842 30 40 JJEB COc1ccc([C@@H](C#N)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3Sc3ccccc3)CC2)cc1 49574678 SFYQSFXASMYMPM-XMMPIXPASA-N 488.569 4.777 30 40 JJEB CCNc1nc(SCC(=O)Nc2c(C#N)c3c(n2C[C@@H]2CCCO2)CCCC3)nc2ccccc12 69599081 PZHXCTBAHXQCPF-KRWDZBQOSA-N 490.633 4.523 30 40 JJEB CCC(CC)N1C(=O)[C@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N\c1ccc(F)cc1 97840713 YIGARDOWTHERAO-TYGLDRHGSA-N 473.570 4.992 30 40 JJEB O=C1[C@@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N1c1ccccc1 100524696 WIYJYLSEIMXMDN-ARGSHCIWSA-N 475.486 4.584 30 40 JJEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(F)cc1 102891400 HWLMUABTCRJODS-CJJGVWJISA-N 488.559 4.778 30 40 JJEB O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1)C(F)(F)F 105353470 SROMKXFMIVQZLM-UHFFFAOYSA-N 473.751 4.863 30 40 JJEB Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(CCCN2CCOCC2)C1=O 408960890 PJUHSXYNZNPQAY-ZCHNHGOOSA-N 490.673 4.922 30 40 JJEB O=C(O)COc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Br 409112685 GBEUJOCHKYPIMG-RREIPUBJSA-N 497.065 4.535 30 40 JJEB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O 409210276 JAVVQHAYNQNMQK-YSUUHWHMSA-N 480.542 4.524 30 40 JJEB CCCCCCCCC[N@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@H](CC)[C@H]2O)[C@H]3[C@H]5O 605707857 HULQLTYDKCDRDQ-BKCANLRRSA-N 453.691 4.820 30 40 JJEB COc1cccc(NC(=O)[C@H](OC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c2ccccc2)c1 3284581 JAZRMGCPBJMNDP-FXXWNWNUSA-N 472.497 4.543 30 40 JJEB COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)ccc1O 8715692 IJCFGLSBQJFUOK-OAQYLSRUSA-N 458.495 4.793 30 40 JJEB CCCCN(CCCC)c1nc2ccccc2nc1[C@H](C#N)C(=O)NCc1ccc(OC)cc1 9345691 KIEIZKUBVTZRHJ-QFIPXVFZSA-N 459.594 4.969 30 40 JJEB COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N\c1cccc(OC)c1 9403112 HRIIUHFNDWELST-WNMDNWPKSA-N 477.586 4.845 30 40 JJEB Cc1nc2ccc(Cl)cc2cc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1 10468765 KQWXAJTYJPZSRX-UHFFFAOYSA-N 476.920 4.923 30 40 JJEB C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc2c(c1)Nc1ccccc1S2 12498868 IQDIJKORCNOCPE-OEAKJJBVSA-N 454.533 4.814 30 40 JJEB COc1ccc(/C=N/OCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1OCc1ccccc1 12693033 XOGSBWLZWZJPHQ-OKCVXOCRSA-N 462.590 4.957 30 40 JJEB COC(=O)[C@@H](/C=N/OCc1c(Cl)cccc1Cl)NC(=O)c1ccc(Cl)cc1Cl 12950213 MUQBVOGZFHGPBF-QUFQGFDCSA-N 464.132 4.774 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc(Br)c2)cc1F 16736586 ZXGAQOXVOWAVQS-OAQYLSRUSA-N 497.320 4.770 30 40 JJEB CCOc1ccc(NC(=O)CN(C)C/C(O)=N/c2nc(-c3ccc(F)cc3)cs2)cc1OCC 22240902 HBYBTWJTZMRULY-UHFFFAOYSA-N 486.569 4.905 30 40 JJEB CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 32506529 UEBOTILPRAOJPI-TWQGPDOTSA-N 488.475 4.516 30 40 JJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1cccs1 35961634 YTFQSSCJKLUBAS-FIAZIHOUSA-N 479.598 4.841 30 40 JJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2cccc(Br)c2)no1 100446412 GYNDHPGPYNWCCD-SELCWUDQSA-N 457.255 4.511 30 40 JJEB C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N/c1ccc(N2CCOCC2)cc1 100500517 XSQRFYUCLNRDGG-QPRJYHLLSA-N 494.642 4.692 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3ccc(C)cc3)S2)cc1 408963597 CONIEYISADNFDQ-HZHRSRAPSA-N 473.554 4.913 30 40 JJEB Cc1ccccc1NC(=O)COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1 409253442 GFHCQIGHUBJWQZ-UHFFFAOYSA-N 456.542 4.714 30 40 JJEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OC 409327431 TWJDVUFAQABXKZ-CQSZACIVSA-N 458.356 4.962 30 40 JJEB Cc1ccc(S(=O)(=O)O[C@H]2CC[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@H]3CCCC[C@H]23)cc1 1691781 GQANNSRDVYFSQT-ZJZGAYNASA-N 478.632 4.752 30 40 JJEB COCC/N=C(\S)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc(C(C)C)cc1 8684452 IVVPFLBIOATEEX-QFIPXVFZSA-N 458.624 4.738 30 40 JJEB CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1Cc1cccnc1 8741471 MDMPVUDYBJYHQD-XMMPIXPASA-N 458.514 4.576 30 40 JJEB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1 11444437 OKXIVIYFKSLSMU-UHFFFAOYSA-N 459.836 4.685 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(Cl)cc1 19830420 FOHHVQKXOXVLLL-OSPHWJPCSA-N 483.008 4.974 30 40 JJEB COc1ccccc1CN/N=C/c1cc(C)n(-c2ccccc2I)c1C 20762509 UZEHTDWLLBVGTI-ZVHZXABRSA-N 459.331 4.831 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33803291 DHAPKTJLICXRMS-LJQANCHMSA-N 493.633 4.620 30 40 JJEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)S2)cc1 59248203 ZXZGWVBDXKRHID-XKZIYDEJSA-N 489.553 4.945 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c(C)c1 102926774 KQFLWAIDUDOONZ-MOBKVPTQSA-N 456.608 4.609 30 40 JJEB COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21 247845067 PJPFYYLRXGXFRX-FQJHJXCSSA-N 479.492 4.528 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 408630399 TYKNTCFXKNIIBX-UHFFFAOYSA-N 456.951 4.739 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)OCC 408818324 NSWKHNWMJACXQX-ZHZULCJRSA-N 453.516 4.607 30 40 JJEB C=CCc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(OCC)c1OCC(=O)O 409063863 DZUAJGHOEDOCGH-UHFFFAOYSA-N 479.573 4.711 30 40 JJEB C#CCOc1ccc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1Br 409118064 SFHSZVHNMMTNQL-HXUWFJFHSA-N 482.330 4.527 30 40 JJEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 409217830 XCZWWZVHXWIQHN-LKDLRLLFSA-N 485.581 4.941 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(=O)OC)c2ccccc12 1531310543 ZMLUNAQQMAWBON-PZIWGWIQSA-N 495.377 4.682 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1 2074416 APNRFDYJMXXXFT-BCHFMIIMSA-N 477.557 4.724 30 40 JJEB COc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)c(Br)cc1O 2167795 DVHFSZKYBYPZPT-KOAKIYKWSA-N 497.754 4.749 30 40 JJEB CCOC(=O)c1c2c(n(-c3ccccc3)c1N)OC(=N)[C@H](C#N)[C@@H]2c1ccc(Br)cc1 9441385 AIJUYGIGGBWQQW-SJORKVTESA-N 479.334 4.640 30 40 JJEB COc1ccc(-n2c(N/N=C/c3ccccc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 12650587 JHJXCHYUAZYPDU-VULFUBBASA-N 460.559 4.753 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(/C=C/C(=O)OCC)cc2)c1 13000242 LYTSKLJUNCCHCJ-OBGWFSINSA-N 490.581 4.897 30 40 JJEB COc1ccc2c(c1)CC/C(=C\Nc1ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc1)C2=O 17160697 IIJFEBWXTCFYQQ-OBGWFSINSA-N 486.553 4.564 30 40 JJEB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)[C@@H](C#N)c3nc4ccccc4s3)c2)cc1 32682243 DOHLYYVRVADXBU-HXUWFJFHSA-N 477.567 4.986 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C 34868972 GWHLHPUAHWPLBV-LJQANCHMSA-N 463.607 4.611 30 40 JJEB O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 101317542 GFBSSNSOABNTRK-WRBPGETISA-N 498.670 4.837 30 40 JJEB C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 102703417 AHVKCAGDQPGHOF-QYWGDWMGSA-N 454.983 4.804 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccc(F)cc2)nc1C 102925027 PFZQWOKLEXDGHQ-WOOAAIBNSA-N 480.517 4.702 30 40 JJEB C=CCc1cc(/C=N\c2ccc(I)cc2C)cc(OC)c1OCC(=O)O 408859462 WYOHGBMGZWXFSY-JJFYIABZSA-N 465.287 4.551 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1OCC 409067004 OMVCWFNMCIXZIC-XDHOZWIPSA-N 454.910 4.532 30 40 JJEB COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2cccc(Cl)c2Cl)NC1=O 409221393 PQGQWJFWFNOBGO-WQRHYEAKSA-N 464.374 4.730 30 40 JJEB COC(=O)COc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409285548 XNMGUAPLXHBSGU-UHFFFAOYSA-N 498.377 4.641 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(CCOC)c1C 409319513 HMCHKVMRNSSKKY-AWEZNQCLSA-N 459.388 4.619 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(OCC)c1OC 409362673 SFXOPKGPDPLDOX-KGENOOAVSA-N 482.558 4.506 30 40 JJEB O=C(COc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)Nc1ccccc1 409406968 ZCSMIGYXYKAYMX-UHFFFAOYSA-N 474.520 4.963 30 40 JJEB CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 937289 BEURPPRGFCZHQF-KZULUSFZSA-N 453.564 4.590 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)c(C)c1 1454471 TZLLPWMGBODRET-DEOSSOPVSA-N 458.514 4.576 30 40 JJEB C=CCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)O)cc1)Nc1ccc(Br)cc1-2 2113687 HNNQUKACJOHZTD-KRWDZBQOSA-N 471.336 4.781 30 40 JJEB CNc1nc(N/N=C/c2cc([N+](=O)[O-])ccc2Cl)nc(Nc2cccc(C(F)(F)F)c2)n1 6136071 HXVHFTDTEIUGHJ-PGGKNCGUSA-N 466.811 4.683 30 40 JJEB Fc1ccc(COc2ccc(Cl)cc2/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 8492591 VKZGCOQCOJRJOD-LQKURTRISA-N 495.990 4.890 30 40 JJEB CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1 9846052 ZHOIBIPOFLNPKT-KEBDBYFISA-N 490.217 4.527 30 40 JJEB Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5cccc(C)c5)CC4)o3)o2)c1 33011620 KZWAQNANNKGKRP-UHFFFAOYSA-N 482.540 4.965 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1cn(Cc2ccccc2Cl)c2ccccc12 100339800 JYERSMPVHFFJDZ-DZCLJQJGSA-N 455.945 4.730 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\S[C](Nc3cc(C)ccc3OC)NC2=O)cc1OCC 408815554 JTIRVBLYDLRRDB-UHFFFAOYSA-N 457.959 4.831 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC)c(Br)c1 408846522 SUBVZGFJDFTAAD-IBGZPJMESA-N 454.320 4.589 30 40 JJEB C=CCN1C(=O)/C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)C(=O)NC1=S 408902705 QFCADIORQYCTTP-HZHRSRAPSA-N 451.551 4.656 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3ccc(F)cc3)S2)cc1 408963315 ZBZMIXGVNNECKN-HYARGMPZSA-N 477.517 4.743 30 40 JJEB C=CCN1C(=O)S/C(=C/c2cc(I)c(OC(C)C)c(OCC)c2)C1=O 409108287 ZJVYVTAXEZPDSO-XNTDXEJSSA-N 473.332 4.699 30 40 JJEB COc1ccc(N=C2S/C(=C\c3ccc(N4CCOCC4)cc3)C(=O)N2Cc2ccco2)cc1 409108806 WEDMBNDMKZPAAZ-SIFMURAYSA-N 475.570 4.929 30 40 JJEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(I)c1OCC(=O)O 409207980 DNUVASXMBQIZEX-ZVBGSRNCSA-N 473.694 4.866 30 40 JJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)O)c2ccccc12 409300207 VELBRBRILKTHOB-AWEZNQCLSA-N 481.350 4.765 30 40 JJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2ccccc2C#N)cc1 3256334 XRMGUUCTCVVUQZ-DTQAZKPQSA-N 478.508 4.615 30 40 JJEB COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 3626770 ZGNDCJIPKLCBSW-DEOSSOPVSA-N 490.453 4.555 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 4761745 QMDFOIWFTNPYNG-XPEQFSOGSA-N 495.616 4.964 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C)cc2)nc1C 8779293 YNZPZNYMRLRGFJ-QGZVFWFLSA-N 468.556 4.781 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 8893729 HXZUFYLFDHFYES-NRFANRHFSA-N 450.878 4.984 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(O)cc3)ccc2O1 9354500 JWCVHVQKQCDWPP-NSYGIPOTSA-N 455.510 4.537 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 9359262 GGHSFUMKHOQUKC-VWLOTQADSA-N 488.540 4.665 30 40 JJEB C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3nnc(C(F)(F)F)s3)nc21 9409401 HVXHRPCHNYJANU-GFCCVEGCSA-N 479.513 4.545 30 40 JJEB C=CCn1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nc2sc(C)c(C)c2c1=O 12621114 DDHILGURGXRBOM-UHFFFAOYSA-N 455.392 4.693 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OC)c(OC)c2)cc1 16734373 YISSJWFLJPGWFM-DEOSSOPVSA-N 475.497 4.640 30 40 JJEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 16734933 OAVFGZQDJSTPSL-YCRPNKLZSA-N 490.339 4.522 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCCC[C@@H]2c2nc3ccccc3s2)n(C[C@@H]2CCCO2)c1C 24993504 CWMWMTZTNVXTND-SIKLNZKXSA-N 477.634 4.931 30 40 JJEB C[C@H]1CN(c2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)C[C@@H](C)O1 33324463 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480.596 4.585 30 40 JJEB CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(I)cc2)C2=C(CCCC2=O)N1 19536052 ARMVIPCNBUJJTC-HXUWFJFHSA-N 477.342 4.745 30 40 JJEB C=CCn1c(S)nnc1-c1sc(NC(=O)c2ccc3nc(CC)c(CC)nc3c2)nc1C 22972680 HXMLEMPRZLEXEP-UHFFFAOYSA-N 465.608 4.505 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1 25502139 ZSWVWEXFLKNRTK-AFUMVMLFSA-N 486.444 4.573 30 40 JJEB C/N=C1/S/C(=C\c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Br)c2)C(=O)N1C 59104103 RHTDXPLUWMBNIA-UJJGPDFLSA-N 495.782 4.912 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc4c(c3)OCO4)C(=O)N=C2O)cc1Cl 59105160 SNIIPZLKUUWPGF-AWNIVKPZSA-N 461.257 4.794 30 40 JJEB C#CC[C@H](OC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1ccccn1 72232575 KKQXVZGMADQIKD-DEOSSOPVSA-N 452.470 4.693 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 101313674 QEDRSPWFUBFUGV-NYSCORLISA-N 474.538 4.658 30 40 JJEB C=CCOC(=O)c1ccc(OCc2cccc(Br)c2)c(I)c1 226326133 CBNAVQMUBDSAJA-UHFFFAOYSA-N 473.104 4.976 30 40 JJEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)cc1 408682426 YOZJTYZCHZQXOP-UHFFFAOYSA-N 452.532 4.703 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(OCC)c1O 408931810 QOLJKAZUWHSIEI-MOSHPQCFSA-N 452.532 4.503 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)ccc1O[C@@H](C)C(=O)O 409008910 AEGIPWMCCUSESA-QBHXNYKNSA-N 467.330 4.746 30 40 JJEB CCOc1ccccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(Cl)cc1 409179162 KMQOMROYHPVCSF-UHFFFAOYSA-N 483.977 4.639 30 40 JJEB C[C@@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1)C(=O)O 409314065 JYWCCXVJWFYRQS-OAHLLOKOSA-N 498.377 4.941 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(Br)cc2)cc1 864422 UAHDZDAWDJHHNZ-UYAOXDASSA-N 456.336 4.515 30 40 JJEB C#C[C@](C)(CC)NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 1073231 GYXMUIFHQHNZMU-QGZVFWFLSA-N 471.302 4.771 30 40 JJEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc23)cc1C 1896671 STPVCVWOOXOXLG-CCVNUDIWSA-N 479.500 4.826 30 40 JJEB CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 4146420 YBAYLPQHMSKZGH-WVMBUTMQSA-N 465.571 4.538 30 40 JJEB COc1cc(/C=N/Nc2nn3cnnc3c3ccccc23)ccc1OCc1ccccc1Cl 8763413 MXZBIQGDOXZQNQ-LGJNPRDNSA-N 458.909 4.965 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)n(C[C@@H]2CCCO2)c1C 8945600 VKHIJXHAUHUXST-PMACEKPBSA-N 477.634 4.583 30 40 JJEB Cc1cccc(N2CCN(c3nc4ccccc4nc3[C@@H](C#N)S(=O)(=O)c3ccccc3)CC2)c1C 9240676 LONRXGWKKRTBEW-AREMUKBSSA-N 497.624 4.612 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 9461123 DBVRHNVOAAXURH-QHCPKHFHSA-N 477.948 4.770 30 40 JJEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1sc2c(c1C(=O)O)CCCC2 9933823 FYYBZDBNGAWZSE-FOKLQQMPSA-N 483.506 4.995 30 40 JJEB COc1ccc(-n2c(N/N=C/c3ccc(N(C)C)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 12650475 XQXQQBUPLGPYND-JVWAILMASA-N 473.602 4.847 30 40 JJEB Cc1ccc(/N=C2\S[C@H](CC(=O)NCc3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 12797720 FYWJYHPRVXXGTB-MLNTVTBVSA-N 487.581 4.562 30 40 JJEB CC1(C)CCC[C@@](C)(C#CCN2CCc3ccccc3[C@@H]2CN2C(=O)c3ccccc3C2=O)O1 19934042 IVXVPTKNSXUVIX-SVEHJYQDSA-N 456.586 4.623 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Br)cc1 20191116 OTOMKXLEFHUVRC-HXUWFJFHSA-N 475.358 4.508 30 40 JJEB C=CCOc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1 26120653 INFQRGLXZFYPAT-UHFFFAOYSA-N 460.621 4.790 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)c1 85945449 FGDLCJMMXHJNTG-DEOSSOPVSA-N 459.546 4.684 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 102879921 MQOVUTYKCRTMEH-NKHPTUSLSA-N 476.617 4.897 30 40 JJEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Cl)S/C1=C/c1cc(Br)ccc1O 408752871 LCSSVPXZUUMPTH-MKMNVTDBSA-N 454.689 4.608 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2cccc(C(=O)OC)c2)c1C 408790666 XPNMLBAHHWFGEU-DEOSSOPVSA-N 482.536 4.622 30 40 JJEB N#Cc1ccccc1COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1 408867727 MQIUNHIZOBUYPT-QRVIBDJDSA-N 487.512 4.951 30 40 JJEB C=CCN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)NC1=S 408901765 BWRQWHKJBCCFTJ-VCHYOVAHSA-N 470.381 4.809 30 40 JJEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12 408918301 IVYSFTZLFOBKJN-FPMFRTRJSA-N 462.332 4.917 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2F)c(Cl)c1 409127151 BZIYHYIFPLYGBH-HXUWFJFHSA-N 457.885 4.522 30 40 JJEB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Br)c1OC 409155191 CMWKTDICCBDZJC-RQZCQDPDSA-N 459.321 4.574 30 40 JJEB CCOc1cc2c(cc1C=Nn1c(-c3cc4ccccc4o3)nc3ccccc3c1=O)OCO2 409290515 MCMXCGBHNAYFPV-UHFFFAOYSA-N 453.454 4.819 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc(OCC)c1O 5949145 RMYPYKJXPRQDND-KGENOOAVSA-N 482.558 4.593 30 40 JJEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)NCc1ccc2c(c1)OCO2 9272633 ZFXRUFOQNYUAGN-UHFFFAOYSA-N 477.489 4.838 30 40 JJEB COc1cc(C(=O)N2CCS/C2=N\CCc2ccccc2)ccc1OCc1c(C)noc1C 9613403 WOYIBEGJUJVEEM-QPLCGJKRSA-N 465.575 4.667 30 40 JJEB 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486.480 4.790 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccncc1 102703464 BPKZTSXFYURBBF-UUALVTFQSA-N 499.611 4.733 30 40 JJEB O=C(C[C@@H]1S/C(=N/c2ccc(F)cc2)N(C2CC2)C1=O)Nc1ccc(Br)cc1 105757561 SJVLVJLMFFNGBH-OVJLLXBISA-N 462.344 4.711 30 40 JJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc2ccccc12 138517104 ZVYXALBLXASFEL-UIDQEFQQSA-N 493.625 4.749 30 40 JJEB O=S(=O)(NCc1ccc(/C=N/c2cccc(Br)c2)o1)c1ccc(Cl)cc1 408780092 RWHPCKAQCQAAQJ-SRZZPIQSSA-N 453.745 4.925 30 40 JJEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)O)c(Br)c2)S1 408852601 LTSDJIPRWQYCLG-PXNMLYILSA-N 481.755 4.766 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1ccccc1Cl 408872536 FXJDEFUSSKAETA-WXIZQPGUSA-N 476.960 4.705 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4ccc(OC)cc4)c(OC)c3)S2)cc1 408892432 BIHGMZRQSNCHDL-HAHDFKILSA-N 490.537 4.823 30 40 JJEB CCN1C(=O)/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N/c1ccc(N2CCCCC2)cc1 408930418 WUWCYPIWSDNHEF-AULJNTNUSA-N 482.562 4.923 30 40 JJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1O[C@H](C)CC 409357383 IUNXGEOGMXQDSC-GFCCVEGCSA-N 494.773 4.976 30 40 JJEB COc1cc(/C=N\c2ccccc2I)ccc1OCc1ccc(C(=O)O)o1 409386392 SXBLGKYZVQXSQL-JJFYIABZSA-N 477.254 4.921 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 2146461 SAFBKRHZTZKQRO-INIZCTEOSA-N 492.630 4.604 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(=O)[C@]2(NC(=O)C(C)(C)C)C(F)(F)F 2361596 MBJNQLSACJNVIC-NRFANRHFSA-N 456.892 4.793 30 40 JJEB COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC 4126544 YAZCJJFYUKCGMM-PFBJBMPXSA-N 461.521 4.988 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 4761755 QMDFOIWFTNPYNG-WSNNEZGNSA-N 495.616 4.964 30 40 JJEB Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(F)cc2F)c(C)c1 9138159 BXBLCRZEMMFEES-WYMPLXKRSA-N 460.462 4.737 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 9271084 XINWKKUAQOSCRQ-NRFANRHFSA-N 480.542 4.569 30 40 JJEB C=CCN(C(=O)CCCOc1cccc(C)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 13005883 BKSZUTHIWBEMDH-UHFFFAOYSA-N 470.616 4.900 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccnn2C2CCCC2)c1 13145750 IOVPXHVRZGZBME-UHFFFAOYSA-N 450.564 4.632 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2c2nnc(C)s2)c1 16737291 RFLSBNWDKSVNPO-QFIPXVFZSA-N 491.569 4.983 30 40 JJEB C[C@H](C(=O)N(C)C/C(O)=N/c1ccccc1C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2)CC1 22929777 PWUNCQXOEGVZRH-QGZVFWFLSA-N 496.961 4.612 30 40 JJEB COc1ccc(CN(C(=O)COc2ccc(C#N)cc2OC)[C@H](C)Cc2cccs2)cc1 27497647 XMDJJEQIWXWQJG-GOSISDBHSA-N 450.560 4.676 30 40 JJEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 35898373 GZDYJSCEGYKXBI-HNDQOOCDSA-N 479.495 4.660 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 102863147 SUDWOICXUZMUTQ-SELCWUDQSA-N 464.743 4.561 30 40 JJEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(OC)cc1 408576499 UXCFHBZMLKPTQJ-UHFFFAOYSA-N 457.482 4.574 30 40 JJEB COC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br 409284698 UKALVVTVCSVECM-UHFFFAOYSA-N 498.377 4.641 30 40 JJEB C(=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)\c1ccc(OCc2ccccc2)cc1 8397452 ZCZNTAFFDSLFDW-VFCFBJKWSA-N 471.609 4.877 30 40 JJEB O=C(O)c1ccccc1-c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)o1 9235945 LRLKPZZPMXLAIR-WGOQTCKBSA-N 469.505 4.620 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)c(OC)c2OC)cc1 9420311 IVRYPUUHOLKLKJ-WAIKUNEKSA-N 476.529 4.976 30 40 JJEB COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4cc(OC)ccc4OC)CC3=O)Nc3onc(C)c32)cc1 9547391 BBRBKUGNNJYIHA-MZNJEOGPSA-N 474.513 4.745 30 40 JJEB C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1Cl 16136149 PGTFSLQLTQOQDW-UHFFFAOYSA-N 488.367 4.894 30 40 JJEB N#Cc1c(NC(=O)CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)sc2c1CCCC2 19852705 SZPKYWGFAAEERY-UHFFFAOYSA-N 470.583 4.617 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC(C)C)cc1 20231681 GREQBJSVISQCNC-DEOSSOPVSA-N 450.579 4.702 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCOC)cc1OC 27987954 URZWVVAPXODVHZ-RUZDIDTESA-N 497.588 4.662 30 40 JJEB COc1cc(OC)cc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc32)c1 32984509 INLJLWLLFNPFQK-UHFFFAOYSA-N 499.516 4.510 30 40 JJEB COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(C(C)=O)cc3)C(=O)N2Cc2ccco2)cc1 96400506 OJUSCHUUPWZCAQ-GOTSBPSXSA-N 477.542 4.651 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)c1 102928575 WQXIIEHMTMRNHW-KXCNXCNDSA-N 492.616 4.562 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 118918570 KHHCHMMZQMHIEE-JAJVLMIISA-N 494.632 4.625 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(OCC)cc3)c(OCC)c2)SC1=S 408576718 QPSMDEJDGHCMLC-JCMHNJIXSA-N 498.626 4.889 30 40 JJEB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OCC#N 408768500 XKGBEHOCSJTUQP-DUBROFONSA-N 488.407 4.912 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccccc3F)c(OCC)c2)C1=O 409089881 KTOKJXLAUPNTHZ-STZFKDTASA-N 499.560 4.761 30 40 JJEB O=[N+]([O-])c1ccc(COc2ccc(Br)cc2/C=N/Nc2ncccc2[N+](=O)[O-])cc1 409100593 VELFHVOBJXHYQO-SSDVNMTOSA-N 472.255 4.686 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)O)c2ccccc12 409316102 KZNWRKLJVPQOJD-CQSZACIVSA-N 495.377 4.902 30 40 JJEB COc1ccccc1-n1c(SCC(=O)[C@H](C#N)c2nc(C)cs2)nnc1-c1cccs1 9469807 UEAOTZBXKINDGH-AWEZNQCLSA-N 467.601 4.738 30 40 JJEB COc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)C(=O)N1C1CC1 10036602 HQEWGUROLQKTDM-BIPTWJSYSA-N 463.481 4.837 30 40 JJEB COc1cc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccc(F)cc32)cc(OC)c1OC 32984327 UQLXKLDAUNDPBM-UHFFFAOYSA-N 469.490 4.501 30 40 JJEB C[C@@H]1CCC[C@H](N2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@@H]1C 102739133 GUUJHPDRNDMCKM-AIXCCZOISA-N 466.500 4.621 30 40 JJEB N#Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 103993483 MEDXJJDKJNPOLM-QTGCHDBNSA-N 470.954 4.509 30 40 JJEB O=C1NC(=O)[C@@]2(CCC/C2=N\c2ccc(Br)cc2)[C@H]2C=CN(Cc3ccccc3)C=C12 104214640 ZNQWKZGTBHOGBT-FAITXVDUSA-N 476.374 4.878 30 40 JJEB C[C@@H]1C(=O)OCC2=C3C[C@@H](CC[C@]3(C)C=CC2=O)[C@@H](C)C(=O)OCC2=C3C[C@@H]1CC[C@]3(C)C=CC2=O 104233500 ILKXBUFXPNPCHO-BQOCHOMOSA-N 492.612 4.842 30 40 JJEB Cc1cc(C(=O)O)ccc1/N=C/c1cc(Br)cc(I)c1O 409100567 UWZADIPSFWBWSZ-CNHKJKLMSA-N 460.065 4.517 30 40 JJEB CCN1C(=O)/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N/c1ccc(OC)cc1 409233170 RKZDEAQNQRUMIM-JHXFIANCSA-N 467.591 4.937 30 40 JJEB CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)S/C1=N/c1ccc(OC)cc1 409241871 ZDMKQZBSJTZEKZ-SYFXMVHNSA-N 463.353 4.796 30 40 JJEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc([N+](=O)[O-])ccc1O 409281608 NCBVWHAXLYGPQK-UHFFFAOYSA-N 454.364 4.578 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC#N 409316362 YQGDYGWBWSXKPL-UHFFFAOYSA-N 473.758 4.940 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC 409319846 MNWJCANSARIXCZ-CQSZACIVSA-N 457.372 4.629 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409341775 FMTDRKWKZJJQMH-QHCPKHFHSA-N 493.633 4.639 30 40 JJEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@@H](c2coc4ccccc4c2=O)CC(=O)O3)C1=O 1081801642 FOJOBXYGSSCTEG-BYWZACNXSA-N 466.445 4.859 30 40 JJEB CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F 2050118 OVMXHDFUNCJKKV-NRFANRHFSA-N 465.497 4.552 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OCC)c1 2772019 WTSQUMRNGPNCGH-BVZFJXPGSA-N 497.613 4.794 30 40 JJEB O=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccccc3)S2)cc1 8441954 CZPDXUSYTJPCNY-UGSMRDLSSA-N 473.554 4.588 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1 8845709 RKQMRZCCVZLPRA-FPTDNZKUSA-N 491.569 4.742 30 40 JJEB S=C(NCc1ccccc1)N/N=C/c1ccc(OCCOc2ccc(Br)cc2)cc1 8993748 OCBXSZKRKCURFA-YZSQISJMSA-N 484.419 4.905 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC 9068692 XMKDDXNWHFDSMH-IUKMQXEJSA-N 480.605 4.556 30 40 JJEB C=CCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)nc2ccccc2c1=O 9834423 YRKQYFJCQICUPE-HSZRJFAPSA-N 484.581 4.954 30 40 JJEB COc1cc(/C=N/n2c(S)nnc2Cc2cccc3ccccc23)ccc1OC(=O)c1cccnc1 10022400 MDRBZMXVKXHKDA-MUFRIFMGSA-N 495.564 4.816 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)cc2)cc1C 12487748 QWCMPDSDUTVZMW-DEOSSOPVSA-N 458.514 4.970 30 40 JJEB CC[C@H](C)[C@@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 12875660 JARURQXAEQZTKR-LDXPSJHASA-N 488.669 4.688 30 40 JJEB biogenic Cc1cc(C)nc(N/C(=N/C(=O)c2ccccc2Cl)NCCc2c[nH]c3ccc(F)cc23)n1 18063802 UIZPOEDDKUCHAQ-UHFFFAOYSA-N 464.932 4.808 30 40 JJEB N#Cc1ccccc1Oc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)cn1 32915949 DNXLSHMWSSTZLL-XMMPIXPASA-N 462.509 4.725 30 40 JJEB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccccc1Sc1ccccc1C#N 32999538 ZWVMMPVFOCJBAP-UHFFFAOYSA-N 472.570 4.769 30 40 JJEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)c(N4CCCC4)o3)S2)cc1 59247922 SXWRMSNDVXNJRC-ATVHPVEESA-N 462.369 4.933 30 40 JJEB CCN(CC)S(=O)(=O)c1cccc(C(=O)N(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)c1 84774002 TYQRMDDIDMQLSC-UHFFFAOYSA-N 479.577 4.570 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 95481567 HKSCNDYSFWTSLI-XMMPIXPASA-N 473.573 4.858 30 40 JJEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102486545 ASXDNCNCBHPMHY-AYWGPLOBSA-N 480.492 4.936 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Br)cc1 254701866 XIKAILPKJMNSCO-HTUUBCJYSA-N 495.373 4.568 30 40 JJEB CCCCCCCc1nnc(S[C@@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)n1CC 408560812 PFQIPDLNGWFHLH-SFHVURJKSA-N 462.660 4.668 30 40 JJEB Sc1nncn1/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1 408810497 KUCWTBVOYSHODW-DNTJNYDQSA-N 468.174 4.553 30 40 JJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1ccccc1C#N 409074762 RHVALNAULVLOPU-BRJLIKDPSA-N 482.294 4.658 30 40 JJEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCC(=O)Nc4ccccc4)cc3)C2=O)s1 409337441 USLMQFJZQULKMF-MZYKWJDMSA-N 464.572 4.536 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 409408409 QIRPVSYRYIUZCM-LATRNWQMSA-N 485.765 4.823 30 40 JJEB C=CCSc1nnc(NC(=O)c2sc3nc(-c4cccc(OC)c4)ccc3c2N)s1 2276473 RFJLLMRSYCOCNF-UHFFFAOYSA-N 455.590 4.936 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(CC)CC)c1 9043227 CGGSTHOMYGJOBI-AYWGPLOBSA-N 470.997 4.892 30 40 JJEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1 9127573 ONHBBZFJRWFSQH-UHFFFAOYSA-N 488.504 4.643 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(F)cc1 13570886 JLTAFOVDUNHBRZ-QHCPKHFHSA-N 455.526 4.784 30 40 JJEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(C)s2)c1 14716013 YSXLMYSWBKWGNZ-UHFFFAOYSA-N 483.402 4.787 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc3nc4ccccc4n3c2C)[C@H]1c1ccc(C)o1 16779478 RKKMCZLNPFFILL-OAQYLSRUSA-N 492.601 4.679 30 40 JJEB C=CCn1c(Cc2csc(NC(=O)c3sc4nc(C5CC5)nc(C)c4c3C)n2)n[nH]c1=S 23041950 ULVNHGMCLUKJLF-UHFFFAOYSA-N 483.648 4.925 30 40 JJEB FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nnc2ccc(Cl)nn12 33354105 YUEWLLCNTZQHIQ-UHFFFAOYSA-N 472.592 4.973 30 40 JJEB Cc1c(/N=C/N(c2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cccc1[N+](=O)[O-] 100104722 CEZWHZKOKBMPRD-LPYMAVHISA-N 499.461 4.583 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Br)cc3)ccc2O1 102662434 WWYCQIHGVSPWJE-LNMXKIQISA-N 497.370 4.855 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 104361971 OHBNETHRCGENAR-AHGFUSTRSA-N 452.510 4.568 30 40 JJEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 107831862 DIBPUQLVJKBWRK-UHFFFAOYSA-N 467.551 4.607 30 40 JJEB C=C(C[C@H](O)[C@H](C)C(=O)CC[C@@H]1C2=C(CC[C@]1(C)O)[C@]1(C)CC[C@H](O)[C@@H](C(=O)O)[C@H]1CC2)C(C)C 252514479 COTTWHFDYUNZOT-UGXVKEFJSA-N 490.681 4.664 30 40 JJEB biogenic,in-vitro C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 408597139 XBRNGSBKRBIHFH-UHFFFAOYSA-N 488.569 4.714 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C 409358472 URQAPWODGIOQNC-UHFFFAOYSA-N 463.607 4.557 30 40 JJEB CC(=O)Oc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 1531215016 OPLKCPGSONFNTC-MYKKPKGFSA-N 476.758 4.917 30 40 JJEB C[C@H]1CCc2c(sc(NC(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)c2C#N)C1 956405 CFHKVIIZIKKBEB-AOMKIAJQSA-N 469.566 4.591 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2ccc(C)cc2)cc1 1413298 LSSMGACONQOZBY-AREMUKBSSA-N 487.552 4.842 30 40 JJEB N#Cc1ccc(NC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1 2798770 AEAKWOHCFUEJCY-UHFFFAOYSA-N 472.448 4.884 30 40 JJEB COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)c(OC)c3)S2)cc1 6181712 JXIULDNKNURUQK-OEAKJJBVSA-N 490.537 4.873 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCc1cccnc1 8918620 RYPQXZVEPYOORM-NETBGATESA-N 478.633 4.922 30 40 JJEB biogenic CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C(C)C)cc2)cc1 9042976 UWFBHUKTAQTTOL-NPJIAGGLSA-N 464.606 4.972 30 40 JJEB COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O 9271295 BKEANCAGURPNLO-HXUWFJFHSA-N 450.516 4.565 30 40 JJEB Cn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nnc1-c1ccco1 9306140 AEPALNIXQMBLCK-ZDUSSCGKSA-N 455.609 4.890 30 40 JJEB CCS(=O)(=O)c1ccc2oc(SCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)nc2c1 9373257 MJSKEMSRRQPUKE-CIAFOILYSA-N 456.589 4.594 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC 9428466 OOFJLRUMUWLISN-NRFANRHFSA-N 453.878 4.729 30 40 JJEB Cc1ccc(-n2c(S[C@@H](C)C(=O)NC3(C#N)CCCCC3)nc3ccccc3c2=O)c(C)c1 10211425 XOQCDCINWIIMLC-IBGZPJMESA-N 460.603 4.826 30 40 JJEB COc1ccc([C@@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@](C)(O)[C@H]2C(C)=O)cc1 15188542 FFFRFJNTNOZHDD-SGNDLWITSA-N 472.379 4.856 30 40 JJEB C/N=c1\scc(-c2cccc(Br)c2)n1/N=C/c1ccccc1I 15980581 HTJWZONWDOVLDV-OINPPHAGSA-N 498.187 4.996 30 40 JJEB CCOc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)=C(O)C(=O)N1Cc1ccncc1 16750460 ZQVZJQMGRNZHRN-NSYGIPOTSA-N 470.525 4.582 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(OC)cc2)cc1 28629503 FYXKRCFDZDQVPT-NRFANRHFSA-N 463.511 4.716 30 40 JJEB Fc1ccc(COc2ccccc2/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 59418330 LIAKDQJAIFNOHU-RDRPBHBLSA-N 499.550 4.616 30 40 JJEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1OC 100893826 QOQZXFGFOOCSHG-CQHJRZBDSA-N 497.704 4.823 30 40 JJEB O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316830 LJZKLHPSFRBXLX-LKPYKVMKSA-N 494.988 4.931 30 40 JJEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N\Nc1cccc([N+](=O)[O-])c1C 101482907 WMLDODHHYRYCGQ-MOHJPFBDSA-N 499.350 4.980 30 40 JJEB CCOc1cc2c(cc1/C=C1/S/C(=N/c3ccccc3)N(C[C@@H]3CCCO3)C1=O)OCO2 101639537 CAMATYYYZAVKDI-JHFFLZOXSA-N 452.532 4.597 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3cccc(Br)c3)ccc2O1 102581343 IVGDWVSRCNBLLD-QJGVGSKSSA-N 497.370 4.855 30 40 JJEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@@H]21 248246198 HCYYIRCJIHTTLP-LAWREARLSA-N 473.529 4.651 30 40 JJEB Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 408553145 XXYIOIDBDADQCE-CIAFOILYSA-N 494.642 4.565 30 40 JJEB C#CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1OC 408566178 DYDRWKNFONAGHC-NRFANRHFSA-N 486.981 4.977 30 40 JJEB CC(C)COc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)[nH]c(=Nc2ccccc2)[nH]1 408599377 GUNFYJJKCUADDU-WPWMEQJKSA-N 453.550 4.683 30 40 JJEB COc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)N(CC(=O)O)C2=C1C(=O)CCC2 409048599 SOBYGLLTUQHGPJ-UHFFFAOYSA-N 450.318 4.500 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 409148484 YZDMIJWFOISKSF-LICLKQGHSA-N 477.742 4.769 30 40 JJEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O 409167185 HRRDJRZOLHZVMV-XDHOZWIPSA-N 487.375 4.997 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(CCOC)c1C 1531297053 HMCHKVMRNSSKKY-FIKYGGOLSA-N 459.388 4.619 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(Br)cc2)cc1 864421 UAHDZDAWDJHHNZ-QUCCMNQESA-N 456.336 4.515 30 40 JJEB CCOc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N2c3ccc(C)cc3[C@@H]3CN(C)CC[C@@H]32)cc1 3237264 IAWHPOREQOICED-SDCKXUNNSA-N 489.641 4.837 30 40 JJEB COc1cc2c(cc1OC)[C@H]1c3cc([N+](=O)[O-])ccc3Oc3cc(C#N)c(C#N)cc3N1CC2 3622749 IFPURMLQUCFUFL-VWLOTQADSA-N 454.442 4.613 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 9175462 ITYFDNCWPPRNAX-NRFANRHFSA-N 487.493 4.996 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 9470808 VICSGAPIDZGUFU-UZTOHYMASA-N 482.580 4.897 30 40 JJEB COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C(\C)c3ccc(NC(C)=O)cc3)n2)cc1 12362648 YZNDHVRDXHWKEJ-KPGMTVGESA-N 486.536 4.623 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 18069089 XPNKFNPKQXFJTQ-YADARESESA-N 482.536 4.963 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 20280702 KARVHSKULFOBGT-RUZDIDTESA-N 480.605 4.713 30 40 JJEB N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NCCCN1CCOCC1 32594057 NHZISMKYTHTZDF-UHFFFAOYSA-N 452.942 4.580 30 40 JJEB C=CCN(C(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1nc2ccccc2s1 32772686 LOXIRGJDKVTQKK-UHFFFAOYSA-N 499.639 4.781 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccccc1 102713420 FECQTPKUSHUVLR-NPJIAGGLSA-N 457.526 4.642 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(CC)CC)cc1 102930493 GTWMKWGQRAZKMY-SBXHHDGASA-N 462.546 4.595 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1OC 409374736 XYKDMXMYLJRXGK-FYJGNVAPSA-N 466.559 4.860 30 40 JJEB COc1cc(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OC(C)=O 409402636 IMRNVDYOJUXTSK-UHFFFAOYSA-N 492.329 4.642 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(OCC#N)c(Cl)c1 1531099916 JPRBBOKMTCLDAT-ROTLSHHCSA-N 473.758 4.894 30 40 JJEB C#CCOc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531383134 CDANKSZDEVZYDN-WGOQTCKBSA-N 458.315 4.720 30 40 JJEB CCOc1ccc(S(=O)(=O)/N=C2\C=CC(=O)C(Sc3nc4ccccc4s3)=C2)cc1 944524 PZZZBHMKPSTKDQ-OEAKJJBVSA-N 456.570 4.640 30 40 JJEB COc1cccc(-c2nc(SCC(=O)Nc3nc(-c4ccccc4)cs3)nc(O)c2C#N)c1 2758458 MEMDXJVRXKRDTJ-UHFFFAOYSA-N 475.555 4.584 30 40 JJEB CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 3639444 HXMKZNQBTSRVOB-HOYKHHGWSA-N 496.585 4.986 30 40 JJEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nnc(C)s2)c1 8384157 LFJCSDQEUZGXOJ-FQEVSTJZSA-N 467.522 4.947 30 40 JJEB N#Cc1c(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)sc2c1CCCC2 8445735 QDSFVYPBWBVQKY-UHFFFAOYSA-N 476.587 4.524 30 40 JJEB COc1ccnc(Oc2cccc(C(F)(F)F)c2)c1C(=O)N/C=N/OCc1cccc(F)c1 8855396 JCJVMMDZPFYQKQ-UHFFFAOYSA-N 463.387 4.930 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2cccnc2)cc1OC 9243503 HWSMKQWYEDMHKF-WXTAPIANSA-N 452.514 4.864 30 40 JJEB COc1ccccc1/N=C1\S[C@H](c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(F)c(C)c1 12584896 QQARYROOBWBHFX-VXJVBQPQSA-N 470.547 4.836 30 40 JJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 13845624 DSCHGQDOKSUZHI-UHFFFAOYSA-N 478.496 4.801 30 40 JJEB CCOC(=O)c1c(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cn3)c2C)sc2c1CCCC2 16687736 PZMARMPHXIYRIT-ROTLSHHCSA-N 467.551 4.960 30 40 JJEB CCc1ccc(S(=O)(=O)/N=C2\C=C/C(=N\S(=O)(=O)c3ccc(CC)cc3)c3ccccc32)cc1 17970072 GXDNEDOQHJFJFF-NBHCHVEOSA-N 492.622 4.737 30 40 JJEB C=CCn1c(SCC(=O)N(c2ccccc2)C(C)C)nnc1-c1ccc(OC)c(OC)c1 32604111 SFMUKVDNYJAPHX-UHFFFAOYSA-N 452.580 4.682 30 40 JJEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1 32906988 USOACVJYIUOIQJ-UHFFFAOYSA-N 460.481 4.501 30 40 JJEB C=CCn1c(SC[C@@H]2CN[C@H](c3ccc(N(C)C)cc3)O2)nc2sc3c(c2c1=O)CC[C@H](C)C3 35526409 RSFRTQUHYVTLJF-NVVBAYIOSA-N 496.702 4.614 30 40 JJEB Cc1ccc(S(=O)(=O)/N=C(\O)c2c(C)nn(-c3ccc(Br)cc3)c2C)cc1C 84180861 JMUHIRHPSBXXLW-UHFFFAOYSA-N 462.369 4.562 30 40 JJEB Cc1ccc(S(=O)(=O)OC[C@@]2(C)[C@H]3C=C[C@@H](C3)[C@@]2(C)COS(=O)(=O)c2ccc(C)cc2)cc1 104125525 QZLDWOSYVWZDCX-WIHVIGOGSA-N 490.643 4.633 30 40 JJEB N#Cc1cc2c(nc1SCC(=O)OC1CCN(C(=O)Nc3ccccc3)CC1)CCCCC2 215747434 DTNVLWFLBQDSCC-UHFFFAOYSA-N 464.591 4.554 30 40 JJEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cn(CC(=O)OC)c3ccccc23)C1=O 409130773 UULSXVURDCWRCA-BKUYFWCQSA-N 476.554 4.666 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccccc1C#N 409283282 RYGCZNWCMAFVDP-UHFFFAOYSA-N 473.330 4.800 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409353826 SFEZUNFJYOMKAY-SFHVURJKSA-N 463.607 4.557 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409365471 ZVOGHIUFGVSRLJ-IBGZPJMESA-N 463.607 4.611 30 40 JJEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)c1 2397787 FORXSANIHSKPDP-GOSISDBHSA-N 451.891 4.613 30 40 JJEB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C#N)cc4)c3N2)cc1OC 3012474 KBLGOEGKIHKVQN-PXNSSMCTSA-N 471.439 4.685 30 40 JJEB COc1ccc(/C=N/N=C2\NC(=O)/C(=C/c3cccc(Br)c3)S2)cc1Br 3082163 DEBOLTIHVVWGGS-YFBJYJMGSA-N 495.196 4.814 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OCC)cc2)cc1 9271575 UAQVEAZHWFVFBM-RUZDIDTESA-N 489.572 4.739 30 40 JJEB N#CCOc1ccc(Br)cc1/C=C1\SC(=S)N(Cc2ccc(F)cc2)C1=O 9295764 FQRYVIFRRNFSDV-YVLHZVERSA-N 463.353 4.892 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 9353157 SECHALKBMBKLAD-HSZRJFAPSA-N 474.469 4.785 30 40 JJEB COc1cccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)c1 13080576 BZRWODFHRRDCOO-AFMDSPMNSA-N 469.541 4.992 30 40 JJEB CCc1ccc(S(=O)(=O)/N=C2\S/C(=C\c3ccc(Br)cc3)C(=O)N2CC)cc1 13843778 RBDVVJMFJZTSNA-GTFONSFASA-N 479.421 4.693 30 40 JJEB CCN1C(=O)/C(=C\c2cc(Br)ccc2OC)S/C1=N\c1ccc(C(=O)O)cc1 33758225 GCSLXHKVJFDSBD-SLHJDRLVSA-N 461.337 4.780 30 40 JJEB C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2ccc(OC)c(Cl)c2)=N1 62750990 HNTDHJYBEOKTSG-UHFFFAOYSA-N 479.389 4.924 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccccc2)nc1C 102505297 VGGKOWXNDKBVNG-WOOAAIBNSA-N 462.527 4.563 30 40 JJEB C=CCOC(=O)c1cc(I)c(OCc2ccc(F)cc2)c(OCC)c1 216834081 TUHIKNYLPGZMIS-UHFFFAOYSA-N 456.251 4.751 30 40 JJEB CCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc(OC)cc1 252594488 BSKROCSJHFIUCX-RZZJTRJGSA-N 480.327 4.629 30 40 JJEB COc1c(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn23)cc([N+](=O)[O-])cc1[N+](=O)[O-] 408721224 MUEJHLKKUZCQJD-ZVBGSRNCSA-N 486.238 4.932 30 40 JJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC 409284136 SPDVBYJQBDSRRN-UHFFFAOYSA-N 464.747 4.664 30 40 JJEB C#C[C@](C)(CC)NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccc(OC)c3)nc2c1Cl 1423081 UJHSWAJNVORCOT-HXUWFJFHSA-N 450.848 4.609 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)c1 1451148 QTUHUHXIBKQTNN-LJQANCHMSA-N 469.291 4.537 30 40 JJEB COC(=O)[C@@](NC(=O)c1ccc(Cl)cc1)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F 2281906 YPBDGGGCZISJPA-HXUWFJFHSA-N 485.915 4.816 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 9312738 VCBAAEAQXCWAGE-IBGZPJMESA-N 469.291 4.537 30 40 JJEB N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N2CCCC2)cc1 9580676 DYLFIWNWPNYAKH-UHFFFAOYSA-N 480.977 4.865 30 40 JJEB C=CCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nc2c([nH]c3ccccc32)c1=O 11025552 XGMMCJLCAPYSCK-UHFFFAOYSA-N 472.614 4.637 30 40 JJEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 12363567 CWWRCZUZRJBDQB-MUUNZHRXSA-N 485.609 4.671 30 40 JJEB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2Cl)cc1 13068648 SQUZISGXQQLCBN-BUHFOSPRSA-N 484.021 4.882 30 40 JJEB C=CCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nc2sc3c(c2c1=O)CCCC3 16050109 RNBGHSMQGCYBPB-UHFFFAOYSA-N 496.683 4.992 30 40 JJEB O=[N+]([O-])c1cc(Br)cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O 16384585 OCODUMNTXXBSCK-AUEPDCJTSA-N 474.233 4.669 30 40 JJEB CCC(=O)/C(=N\Nc1ccccc1)[P@@](=O)(/N=c1/sn(-c2ccccc2)nc1C(=O)CC)OC 16610018 OMLIVVFBSLIXMC-FAEJPGCKSA-N 485.506 4.671 30 40 JJEB COc1ccc(/C=N\N=c2/scc(-c3ccccc3)n2-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 16804896 GUCCMMFGRRFPEH-YIFHEHHFSA-N 495.608 4.947 30 40 JJEB CCOc1c(Br)cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1OC 59639479 LXIRNCIRXWDTTK-UHFFFAOYSA-N 462.307 4.650 30 40 JJEB COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(Br)c2)ccc1O 102626150 SBLWEHZOKDGLQD-JBCNATCCSA-N 480.314 4.790 30 40 JJEB C=CCOC(=O)/C=C/c1cc(I)c(OCc2cccc(F)c2)c(OC)c1 226335756 AIGPRTRTZMYECU-BQYQJAHWSA-N 468.262 4.760 30 40 JJEB COc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OC(=O)c3ccco3)c(OC)c2)cc1 409124436 HRHRJYXXLDYWOW-UHFFFAOYSA-N 495.491 4.775 30 40 JJEB CC[C@H](C)Oc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O 409359387 NOAHGZVTGXBVHF-NSHDSACASA-N 450.720 4.578 30 40 JJEB O=c1cn[nH]c(=S)n1/N=C/c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 4137459 YYGUGRRHIZEVOV-JEWPKMHUSA-N 452.543 4.539 30 40 JJEB CCCCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(O)c2)c1 5918873 DLMBSHGSAYDDNL-DEOSSOPVSA-N 458.514 4.745 30 40 JJEB COc1ccc([C@@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 8413415 FKDPKLCPJUMEJY-HSZRJFAPSA-N 475.570 4.920 30 40 JJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 8996773 XQKXUGDAHBGKFN-NXLSWJSLSA-N 450.579 4.581 30 40 JJEB Oc1cc(O)c(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Br 9311751 UVNZUGVOYCFBBI-ZMOGYAJESA-N 492.337 4.979 30 40 JJEB COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C 9361112 RIWQOIUDIGXQQY-JOCHJYFZSA-N 466.490 4.792 30 40 JJEB CCCCOc1cccc(N2/C(=N/C(=O)[C@@H](CC)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 9423340 UIVBODYCOITOQR-MHBFREIOSA-N 486.659 4.661 30 40 JJEB C=CCn1c(-c2ccc(OC(=O)c3ccccc3)cc2)cs/c1=N\S(=O)(=O)c1ccccc1 13844001 ANYYXBFCHWVCAT-QPLCGJKRSA-N 476.579 4.911 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)(C)C)cc1 16806153 ZFDRTVVVBNRQFQ-OSPHWJPCSA-N 463.574 4.922 30 40 JJEB COc1cc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccccc32)cc(OC)c1OC 32984153 YBOVUHBAVPHLSP-UHFFFAOYSA-N 465.527 4.671 30 40 JJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(C)C)cc1 34695162 RLEJERCRTRWKFV-HNKPZJSLSA-N 485.646 4.719 30 40 JJEB C=CCN1N=C(SCC(=O)Nc2ccc(Br)cc2)N=C(Oc2ccccc2)[C@H]1C 62750982 SKQPSVMMYGNQCM-OAHLLOKOSA-N 473.396 4.759 30 40 JJEB O=S(=O)(c1ccc(/N=C/c2cc(Br)ccc2O)cc1)N1CCc2ccccc21 96465750 MTVISUKYQVBQNW-OEAKJJBVSA-N 457.349 4.657 30 40 JJEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)NCCc1ccccc1 408596275 QVOGYRHXMXHUDD-UHFFFAOYSA-N 458.587 4.647 30 40 JJEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)cc2)cc1[N+](=O)[O-] 408892395 AYRRNHXZAHMPJR-BKUYFWCQSA-N 495.538 4.563 30 40 JJEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccccc1 409074162 SHNIMGIMVHRJGR-UHFFFAOYSA-N 493.581 4.554 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3ccccc3F)cc2Br)C1=O 409139411 AGPVOTHCSOTXKH-VCHYOVAHSA-N 475.314 4.645 30 40 JJEB CC1(C)[C@@H]2CC[C@@]1(C)/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S1)C2 1470551 SUTNLVFOKIDYPE-SORXGTKQSA-N 477.428 4.568 30 40 JJEB C=CCc1ccccc1OCCOCCn1c(-c2ccc(OC)cc2)nc2ccccc2c1=O 2398782 QBVVQTKSQVDUAU-UHFFFAOYSA-N 456.542 4.896 30 40 JJEB Cc1cc2n(n1)[C@@H](C(F)(F)F)CCN2C(=O)c1cccc(COCC(F)(F)C(F)F)c1 2741150 YNWZKFOXKGQZCE-CQSZACIVSA-N 453.358 4.762 30 40 JJEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(N2CCOCC2)cc1 4003432 ZKDYQJZLHCEXGX-MLNTVTBVSA-N 486.597 4.688 30 40 JJEB COc1ccc(/C=C/C(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(OC)c1OC 4118234 CRBRHTJZNLRYSE-RIYZIHGNSA-N 463.442 4.736 30 40 JJEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N/N=C/c1ccc(C(F)(F)F)cc1 12556054 BZOXCLMGEZLJCW-ZMOGYAJESA-N 464.425 4.860 30 40 JJEB C=CCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3s2)c(C(=O)OCC)c1C 13141894 UVRTTWAEQLXTMY-UHFFFAOYSA-N 476.601 4.917 30 40 JJEB Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2nccs2)cc1 13569339 GKSBEDANQVBXKN-KRWDZBQOSA-N 455.333 4.997 30 40 JJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccccc1 20357867 VDRNLFOVXUSQQG-SANMLTNESA-N 470.569 4.796 30 40 JJEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20390439 BWRMCNGDVHVURD-XMMPIXPASA-N 450.579 4.560 30 40 JJEB COc1ccc([C@H]2N/C(=N\c3nc4ccccc4s3)Nc3c2c(=O)[nH]c2ccccc32)cc1 22535495 VLZLSRABVYILQE-OAQYLSRUSA-N 453.527 4.939 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nc2nc(N3CCCCC3)sc2c1=O 65320113 ZSEAVUJVWALRCG-UHFFFAOYSA-N 483.663 4.884 30 40 JJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)cc1 102717062 WMWPJYVMYQVRNI-AYWGPLOBSA-N 479.964 4.836 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(F)cc1 104226521 PXIFRXRQNAUQPE-AYWGPLOBSA-N 455.526 4.627 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OCC)cc2)cc1 408629502 CFRJTRVOXZNSMT-UHFFFAOYSA-N 484.549 4.623 30 40 JJEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCc1cccc(F)c1 409403913 JLLIPSRIARKIDS-OTLGMJNYSA-N 474.532 4.673 30 40 JJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4c(C)cc(=O)oc4c3)C[C@H]1C)C2=O 604404042 ITTIVEKYOVNQIQ-SRGMZFCMSA-N 495.915 4.691 30 40 JJEB biogenic N#Cc1cccc(COc2ccc(NC(=O)[C@@H]3CCCN(C(=O)c4ccc5n[nH]cc5c4)C3)cc2F)c1 609111840 RWIJEEHDIHPWTI-OAQYLSRUSA-N 497.530 4.644 30 40 JJEB COc1cc(/C=C2/Oc3c(ccc4c3[C@H](c3ccccc3)CC(=O)O4)C2=O)cc(OC)c1OC 1081802618 BVYAUZBKTNTCCL-PQFHHTBUSA-N 458.466 4.770 30 40 JJEB C=CCOc1c(I)cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)cc1OCC 2059349 SKYWBXKGGJVWMU-PDGQHHTCSA-N 489.309 4.908 30 40 JJEB COc1ccccc1OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]3c1ccccc1 2408868 AIBBDTFXZBKQMT-QHCPKHFHSA-N 482.540 4.879 30 40 JJEB CCCC1=NN2C(=N)/C(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)C(=O)N=C2S1 8453045 ATZUBUALOCLFSR-CMBAVNGNSA-N 473.558 4.955 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC 9184914 PVFUSDYPJMOGID-QGZVFWFLSA-N 456.545 4.622 30 40 JJEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1Cc1cccnc1 9242470 RBXJAZGWLLMODC-XMMPIXPASA-N 458.514 4.656 30 40 JJEB C=CCN1C(=O)c2ccc(C(=O)O[C@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)cc2C1=O 9386376 ZPGGKPXIZUQXFJ-DEOSSOPVSA-N 468.509 4.622 30 40 JJEB COc1cccc(/C=C2\Oc3c(ccc4c3CN(Cc3cc(OC)c(OC)c(OC)c3)CO4)C2=O)c1 13688168 JBNUOIBTGAWRNJ-KSEXSDGBSA-N 489.524 4.689 30 40 JJEB Cc1ccc(C(C)C)c(OCc2nc3ccccc3c(=O)n2/N=C/c2ccc(OCC(=O)O)cc2)c1 16291136 STNFRPCJTZFITO-WKULSOCRSA-N 485.540 4.753 30 40 JJEB COc1ccccc1CN1COc2ccc3c(c2C1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C3=O 32056354 GCWORDZNTVFSFS-KSEXSDGBSA-N 489.524 4.689 30 40 JJEB C=C1[C@@H](/C=C2/C(=O)N(c3ccc(Br)cc3)C(=S)N=C2O)C(C)=NN1c1ccccc1 32109631 HUPSWNRAMWTQJI-LPGQDOADSA-N 481.375 4.990 30 40 JJEB COCc1cc(C)nc(N/N=C\c2ccc(-c3ccc(I)cc3)o2)c1C#N 38199800 IBBXVEYHTWBVAP-KSEXSDGBSA-N 472.286 4.719 30 40 JJEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(Br)c1O 59136365 YSIKVDPKLKNONC-UKTHLTGXSA-N 461.312 4.694 30 40 JJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 408588107 HVWFPMJTNBAJSV-JRLIKLDFSA-N 454.357 4.788 30 40 JJEB COc1c(O)ccc(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn23)c1[N+](=O)[O-] 408721673 WWMBGLZKVWBCCB-ZVBGSRNCSA-N 457.240 4.730 30 40 JJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1cccc(F)c1 408748753 CBRMYEBGTLGUER-VROXFSQNSA-N 475.274 4.925 30 40 JJEB C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Br 408791403 XEBOFZURUPVPHB-LMCHCYRTSA-N 473.348 4.946 30 40 JJEB COc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OC(C)C 409038482 PDNSYZHDICFABC-TXNBCWFRSA-N 455.168 4.959 30 40 JJEB CN(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1 409211238 LIGMFPSSZYUVEA-UHFFFAOYSA-N 450.579 4.523 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409350185 ULWOSNWWXRMRAR-INIZCTEOSA-N 469.998 4.648 30 40 JJEB Cc1ccccc1NC(=O)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl 409351770 ATJBTFCVGVLBFU-UHFFFAOYSA-N 497.338 4.617 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409354247 AWZWAGXJKWPILV-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB Cc1ccc2nc(SCC(=O)Nc3cccc(I)c3)c(C#N)cc2c1 1222314 UWBUANAQUIVZCM-UHFFFAOYSA-N 459.312 4.750 30 40 JJEB CCOc1cccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1 1460096 SOENZDAZVKEGQM-WQWSHVPRSA-N 495.616 4.964 30 40 JJEB C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)c1 2431469 NQJBOOAAONGLGS-NRFANRHFSA-N 459.527 4.830 30 40 JJEB O=C1/C(=N\Nc2ccc(I)cc2)C(c2ccccc2)=NN1c1ccccc1 8398067 INCINTGGWNJVMY-GFMRDNFCSA-N 466.282 4.510 30 40 JJEB CCCCCCCCN1C(=O)/C(=C/Nc2sccc2C(=O)OC)C(=O)N(CCCC)C1=O 8431320 CDHUJQQBSXVKAC-FBMGVBCBSA-N 463.600 4.782 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3ccc(Cl)cc3)ccc2O1 9124477 QCEFUUISJZKOEB-BUXKBTBVSA-N 452.919 4.903 30 40 JJEB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3nc(-c4ccc(C#N)cc4)cs3)c2)cc1 9714859 OQIKECQUDDKYGA-UHFFFAOYSA-N 490.566 4.743 30 40 JJEB C(=N/n1c(-c2cc3ccccc3o2)cs/c1=N\C[C@@H]1CCCO1)\c1ccc2c(c1)OCCO2 14359931 UYYBFSRHRJONFO-MFXUGKLSSA-N 461.543 4.696 30 40 JJEB O=S(=O)(c1ccc(N/N=C/c2ccccc2O)cc1)c1ccc(N/N=C/c2ccccc2O)cc1 16991108 CVWGODKXKINHNQ-XUIWWLCJSA-N 486.553 4.823 30 40 JJEB CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3cccc(C(F)(F)F)c3)S2)c1 100248429 XSKUWPQQXALQKQ-DYLSKWRDSA-N 451.470 4.694 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100973834 RVUODKYEHIEJMM-UKUDRTMLSA-N 497.823 4.950 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc1 102540133 CHZFVEVDGQEQLP-CZNAVJSXSA-N 494.632 4.802 30 40 JJEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N\NS(=O)(=O)c3ccc4ccccc4c3)c2C)cc1 408782725 IVHJUPGFQGMHQO-PKAZHMFMSA-N 475.570 4.736 30 40 JJEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc1OCC 408869297 QQTWDGHVJWGGFV-JAIQZWGSSA-N 490.965 4.581 30 40 JJEB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408961916 PIWXBPRQHXRFGX-XDHOZWIPSA-N 474.966 4.881 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409361484 SCHBKGIRJZPZTD-HXUWFJFHSA-N 477.634 4.920 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccnc2)cc1 702391 ABLFEGSYDWANGJ-NRFANRHFSA-N 457.511 4.791 30 40 JJEB CCOC(=O)c1c(/N=C/c2ccc(Br)c([N+](=O)[O-])c2O)sc2c1CCCC2 16683075 YTEAFIPUZUUYKG-AWQFTUOYSA-N 453.314 4.931 30 40 JJEB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2)cc1 18158326 GRHRDDLVMYFUJB-VXNXHJTFSA-N 485.565 4.558 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c1 20150160 PBSDEPYUFSVXAU-QHCPKHFHSA-N 450.579 4.523 30 40 JJEB COc1ccc([C@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C=C(C)[C@H]2C(=O)Nc2ccccc2)cc1 36556740 UELGRYBRMVCZON-TWJOJJKGSA-N 454.526 4.818 30 40 JJEB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 100914887 COVIEYRRXPUUBC-HKBOAZHASA-N 498.457 4.703 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 102541517 UIYWJSHQHUTNCS-IUKMQXEJSA-N 480.605 4.636 30 40 JJEB C[C@H]1CCC[C@H](N2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@@H]1C 102739135 GUUJHPDRNDMCKM-OCGLXOCMSA-N 466.500 4.621 30 40 JJEB CCN1C(=O)/C(=C/c2cccc(OC)c2OC(C)C)SC1=Nc1ccc(N2CCOCC2)cc1 409009266 CPNUXKFDUUJRNJ-XMIRZNSJSA-N 481.618 4.943 30 40 JJEB N#Cc1cccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)c1 6147835 XGPBYHIQLAYPIW-UHFFFAOYSA-N 474.567 4.512 30 40 JJEB C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCc3c[nH]c4ccc(F)cc34)c(C)c12 9184586 VIWKKBLELNPBNP-UHFFFAOYSA-N 462.521 4.887 30 40 JJEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 9260523 KNDFJXDQHCQDJW-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)SC1=S 9310584 KWFUUBDLQXNCAN-KGENOOAVSA-N 468.600 4.798 30 40 JJEB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(Br)cc3)S2)cc1 12631712 UKIOFYWWPQDPDQ-YQMDHOPXSA-N 476.396 4.828 30 40 JJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Br)cc1 17085092 DWOPKRKUQPKSGP-BJUXRVGASA-N 462.344 4.735 30 40 JJEB CCOC(=O)c1cc2c(N)c(C(=O)Nc3sc4c(c3C#N)CCCCC4)sc2nc1C 32929382 IKCMCKWSQHEOCO-UHFFFAOYSA-N 454.577 4.818 30 40 JJEB COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)o1 36628905 IRUXPOOJXGHVDY-SDNWHVSQSA-N 470.573 4.985 30 40 JJEB CCCCCCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 101341348 LWGCUHYMQVYEAR-UHFFFAOYSA-N 487.648 4.607 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OCc2ccccc2)c1 102514377 HRBHLIJLIAYKEB-JLPDLQRYSA-N 499.563 4.657 30 40 JJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)ccc1O 103998434 CFBCXNWQPIYRQQ-ROBPHKHBSA-N 499.563 4.779 30 40 JJEB CC(C)(C)[N+]([O-])=C[C@@]1([C@]2(C=[N+]([O-])C(C)(C)C)Cc3ccccc3C2=O)Cc2ccccc2C1=O 104272974 CUZYUYGTOWGSBY-NSOVKSMOSA-N 460.574 4.596 30 40 JJEB C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1OC 408576112 XICOJUFJWQJPGF-FQEVSTJZSA-N 460.943 4.913 30 40 JJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)cc1OC 408910238 JBTYJVUZHWPBPR-MDIFQPDJSA-N 454.548 4.569 30 40 JJEB C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OCC 409234835 NAFKZSYPBBPAMS-HYARGMPZSA-N 494.544 4.640 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)CC 409287541 WKFLVTWLUWXJFN-HNNXBMFYSA-N 471.399 4.847 30 40 JJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4c(OC)cccc4OC)ccc3C2=O)c(OC)c1 2098775 LBEVWZVDKYNXFA-FMCGGJTJSA-N 462.454 4.556 30 40 JJEB biogenic CC[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccc(OC)cc2)C1=O 2263426 QGRKCTZIQIEWSG-RTEBGVHSSA-N 476.396 4.710 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(OC)c2)nc1C 3643559 PRRUKNIIUSJFRL-FQEVSTJZSA-N 488.521 4.659 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1OC 8739149 HAJWEBMESMKXSP-HSZRJFAPSA-N 462.502 4.907 30 40 JJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(F)cc3)cc2)c1 8996546 YCRUNARZKWFFBD-AREMUKBSSA-N 488.559 4.853 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2scc(-c3ccco3)c2c1=O 9125752 NCWUZENCSDFQMO-UHFFFAOYSA-N 468.516 4.543 30 40 JJEB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)ccc1OCC#N 9234082 PNUAAVZZJGXRDV-WOJGMQOQSA-N 459.321 4.597 30 40 JJEB COc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)ccc1OCC(=O)Nc1ccc(C)cc1 9882999 VXYMAPLFXWLXOA-BJMVGYQFSA-N 459.498 4.688 30 40 JJEB C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C1=O 12886173 XMGZZHCXTCUKSZ-AHWVRZQESA-N 494.526 4.706 30 40 JJEB biogenic CCOc1ccc(/C=C2\S/C(=N\c3cccc(C)c3)NC2=O)cc1I 13942628 WBIRYNRCEDJJEA-BOPFTXTBSA-N 464.328 4.890 30 40 JJEB N#C[C@H](C(=O)CN1CCN(Cc2ccccc2)CC1)c1nc(C23CC4CC(CC(C4)C2)C3)cs1 19358043 CLEGQSFYFCIAKH-HUNSGVKRSA-N 474.674 4.605 30 40 JJEB COc1ccc(/C=N/OCC(=O)N(Cc2ccco2)C23CC4CC(CC(C4)C2)C3)cc1OC 25218297 YFMSSYLDGCDUQG-JFLMPSFJSA-N 452.551 4.645 30 40 JJEB Cc1oc2nc(SCC(=O)NC3(C#N)CCCCC3)nc(NC(=O)c3ccccc3)c2c1C 32908112 GFVJKUDOZPGRLK-UHFFFAOYSA-N 463.563 4.527 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3)c2c1 35164847 IGORULZKRARZQH-VWLOTQADSA-N 452.510 4.998 30 40 JJEB Cc1ccc2c(-c3cc4c(CN5CCN(CCC#N)CC5)cnc(C)c4o3)cc(=O)oc2c1C 95473329 BCAGSVNHZBGUOU-UHFFFAOYSA-N 456.546 4.558 30 40 JJEB CCN1C(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)S/C1=N/c1cccc(C(=O)O)c1 100311577 ZSOAGHDHZYDHBI-BIQZSBNKSA-N 491.363 4.788 30 40 JJEB COc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1OC 102485097 YKOIZSPWWGHOSV-WOOAAIBNSA-N 468.506 4.543 30 40 JJEB C=C(C)C/N=c1/scc(-c2cc(OC)ccc2OC)n1/N=C/c1c(OC)cc(OC)cc1OC 102924390 GIBHGIFPRSWHFU-OTZVHCSTSA-N 483.590 4.619 30 40 JJEB CCNC(=S)N/N=C/c1ccc(OCc2ccc3ccccc3c2)c(I)c1 108068471 FWFRCYHQQWGPFL-ZMOGYAJESA-N 489.382 4.841 30 40 JJEB C=C(C[C@H](O)[C@H](C)C(=O)CC[C@@H]1C2=C(CC[C@]1(C)O)[C@]1(C)CC[C@H](O)[C@@H](C(=O)O)[C@@H]1CC2)C(C)C 252514478 COTTWHFDYUNZOT-MWJFSMOVSA-N 490.681 4.664 30 40 JJEB biogenic,in-vitro COCCN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1ccc(OC)cc1 408961957 VZHZJECVEPJEIJ-MMKHHPBPSA-N 476.602 4.802 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)C1=O 409145789 RTGRZSZCLRVUGZ-LICLKQGHSA-N 465.706 4.899 30 40 JJEB Cc1cc(Br)ccc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)OC(C)C)cc2)S1 409186875 IYXSIDVVICAJGS-ODLFYWEKSA-N 489.391 4.980 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1 409410041 YIQQCSHDYQHOOJ-NXKWAJLKSA-N 477.767 4.988 30 40 JJEB COc1cc(Cl)c(C)cc1-n1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2ccccc2c1=O 3412820 PMAUYVXERLGLRU-DEOSSOPVSA-N 485.009 4.503 30 40 JJEB C=CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OCC 8396317 HEIAYNNWYDFBHN-WOJGMQOQSA-N 475.314 4.645 30 40 JJEB CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(F)cc1 8653711 OHZRYNJGEHSQJF-JJXNMMKVSA-N 450.333 4.568 30 40 JJEB CC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])Sc1nnc(-c2ccccc2)n1-c1ccccc1 8836795 VRWDNRFSGREFEI-XTCLZLMSSA-N 458.503 4.949 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cc(OC)ccc2OC)cc1 9008677 SXYIUZQXHUKUPJ-JOCHJYFZSA-N 494.569 4.959 30 40 JJEB C=CCN(CC=C)C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 9130246 VCDLGUDMTSSPJW-UHFFFAOYSA-N 469.788 4.718 30 40 JJEB O=C(C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 9380538 AIPIYZZXGIEOCU-LJQANCHMSA-N 480.274 4.535 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 9424081 UNHSMQQKJQVGSO-QYBDOPJKSA-N 482.536 4.748 30 40 JJEB CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 9851452 OXMOUMZNESLHBN-GFDWPABASA-N 452.363 4.988 30 40 JJEB Cc1cc(C)nc(N/N=C/c2c(Nc3ccc(SC(F)F)cc3)nc3c(C)cccn3c2=O)n1 12524507 DCLKKFQIJSYBNV-RPPGKUMJSA-N 481.532 4.914 30 40 JJEB CCOC(=O)c1cc2cc(C(=O)Nc3nnc(SCc4ccc(C#N)cc4)s3)ccc2[nH]1 13011553 YRLPACJECCFKFO-UHFFFAOYSA-N 463.544 4.612 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c(C)c1 20029641 PRXAQIICBQWIJM-XMMPIXPASA-N 450.579 4.704 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1sc2ncccc2c1N 64370133 SYIVHCPBRWAECT-UHFFFAOYSA-N 456.984 4.707 30 40 JJEB COc1ccc(/N=C/c2ccc(Sc3nc4ccccc4c(=O)n3C)c([N+](=O)[O-])c2)c(OC)c1 100332874 IRPPUKRYMQNKTL-AFUMVMLFSA-N 476.514 4.761 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCOC)cc1OC 102434653 WXVMLHVBLOLNKN-IUKMQXEJSA-N 497.588 4.505 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 102883943 FDBASZOBIIAXHK-NMSSPVSYSA-N 460.917 4.680 30 40 JJEB O=C1C(=O)N(c2nccs2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(F)cc1 104185539 OXNFXRGTTHUXAP-UYTDBDHRSA-N 459.296 4.671 30 40 JJEB Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C2=O)c1 408814690 PYMLUBZNXKGRKK-FYJGNVAPSA-N 484.581 4.881 30 40 JJEB CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)c2ccccc21 408879308 CZWDBZACNGOZOE-XKZIYDEJSA-N 463.559 4.721 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2c(OCC)ccc3ccc(OCC)cc23)C1=O 409086373 VHGRYIJCALMWHS-ZHZULCJRSA-N 469.559 4.595 30 40 JJEB CCCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C1=O 409237745 BRHOCTNHXNNBMZ-MFKUBSTISA-N 454.530 4.848 30 40 JJEB CCOC(=O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1 409278040 CSMLLUQDWVMPCS-UHFFFAOYSA-N 467.481 4.634 30 40 JJEB CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc(C#N)c(F)c1 1665316351 PBMWESFFQSXZJZ-OAQYLSRUSA-N 459.340 4.870 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)c(C)c4)[C@@H]3c3ccco3)sc2c1 1451980 BWBQKRLGLWFPBD-NRFANRHFSA-N 476.510 4.998 30 40 JJEB Cc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C2=C1C(=O)CC(C)(C)C2 2394202 HTVWPRNLEYURLZ-SANMLTNESA-N 484.518 4.754 30 40 JJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1OC 2426494 MVPPQTLXVIGNDH-QFIPXVFZSA-N 498.539 4.682 30 40 JJEB Cc1cc(C)cc(-n2c(S[C@@H](C)C(=O)NC3(C#N)CCCCC3)nc3ccccc3c2=O)c1 3435831 VDYFCDPXAWVLIZ-IBGZPJMESA-N 460.603 4.826 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1c(F)cccc1Cl 4767583 JXGOACCDDLZCBJ-IUIBJCPJSA-N 475.944 4.578 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2)cc1 8893119 CPXKOGVMGTUXPU-NRFANRHFSA-N 464.543 4.950 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)ccc1O 9185717 JJXCEXHIAGQQQZ-HXUWFJFHSA-N 454.866 4.524 30 40 JJEB O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccc(F)cc1)c1ccc(Br)cc1 13121652 LSNFIRITVLJICT-IBGZPJMESA-N 453.267 4.766 30 40 JJEB CCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccc2oc(C3CC3)nc2c1 25301952 MKUXJRUKQKKJBI-UHFFFAOYSA-N 456.296 4.756 30 40 JJEB C/C(=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1cc(Cl)ccc1Cl 33734273 UGDPCFGDHAVWRB-MTJSOVHGSA-N 457.339 4.522 30 40 JJEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(C)cc2)c(Br)c1 34690731 GFVNPLYPNALKRO-LSHDLFTRSA-N 485.245 4.917 30 40 JJEB COCCCN1C(=O)/C(=C\c2cccn2-c2cccc(C(=O)O)c2)S/C1=N\c1ccccc1 100325288 PDOSZBDDSJXZRV-RZZGQMAMSA-N 461.543 4.816 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)nc1C 102875665 MGRKUQMZIJNQIN-GROYHEBESA-N 486.908 4.657 30 40 JJEB C=CCN(c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1)S(C)(=O)=O 408613895 YJOYJGZAHLBTDN-UHFFFAOYSA-N 468.962 4.775 30 40 JJEB O=S(=O)(c1ccc(/N=C/c2ccc(Br)cc2)cc1)N1CCc2ccccc2C1 408731191 YJIAPFRJZZLMCN-BUVRLJJBSA-N 455.377 4.947 30 40 JJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(OCC#N)cc3Br)S2)cc1 408765898 RKLVHJPZVMXZPQ-ODLFYWEKSA-N 472.364 4.814 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4cccc(C(=O)O)c4)cc3)S2)cc1 408780736 JHKQUJTZYQOZIN-HMAPJEAMSA-N 460.511 4.864 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409344778 KMCDDECQANQFBP-MRXNPFEDSA-N 469.998 4.648 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccc(OCC)cc1 409358405 SUECMJZPEZPFHQ-UHFFFAOYSA-N 482.606 4.880 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC(=O)O)c2ccccc12 1531234100 JPEVJYZZZDRQEJ-LGJNPRDNSA-N 495.377 4.732 30 40 JJEB O=C(ON=C1C=CC(=NOC(=O)c2ccccc2Cl)C=C1)c1ccc(Br)cc1 3106664 LXODDECTUIDPEL-UHFFFAOYSA-N 459.683 4.954 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OCC)c1 8439703 ONEFJMBIHQKOJU-QMHKHESXSA-N 453.560 4.777 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2OC)cc1 9339496 TYVFELBHTBBKTA-HXUWFJFHSA-N 450.516 4.560 30 40 JJEB CCCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2OC)c2ccccc2S1(=O)=O 36612724 JWDLIWXTVZSUMT-UHFFFAOYSA-N 491.565 4.908 30 40 JJEB CCOc1ccc(/N=C(\O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)c([N+](=O)[O-])c1 97944153 MJJPUJKEMHNDHH-ZDUSSCGKSA-N 456.217 4.776 30 40 JJEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N/Nc1c(C)cccc1[N+](=O)[O-] 100527804 ROQTUECKOAGICC-HKOYGPOVSA-N 499.350 4.980 30 40 JJEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(Cl)cc1 102892888 AYHZSZXMUZDMDY-NPJIAGGLSA-N 490.987 4.902 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 107678369 TUEWMBNCCZJAQI-MRXNPFEDSA-N 469.998 4.648 30 40 JJEB CCOC[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 218237224 VVVGAGBWHPFGKC-GBESFXJTSA-N 454.773 4.589 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC 408782605 XAGWOWYODSSHNC-LDADJPATSA-N 469.335 4.551 30 40 JJEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc(OC)c1OC 408927845 SEWLNPWMDQITNC-ZMFRSBBQSA-N 454.548 4.926 30 40 JJEB CCN(CC)c1ccc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)c(OC)c1 408935744 NMNIKCHFBAMTQA-JTUXUYRKSA-N 469.607 4.800 30 40 JJEB COCCN1C(=O)/C(=C/c2cccc(OC)c2OC(C)C)SC1=Nc1ccc(OC)cc1 409015300 ZJISZIGTXSURSE-AQAUNXFGSA-N 456.564 4.741 30 40 JJEB COc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OC(C)C 409282124 OUVUMCQIJLJVHI-UHFFFAOYSA-N 458.356 4.960 30 40 JJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)O 409299544 TZGOIOIKJAXYSF-HNNXBMFYSA-N 483.952 4.840 30 40 JJEB COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1cccc(C)c1 409365496 ZXOVMSRQPMUGTP-UHFFFAOYSA-N 494.345 4.643 30 40 JJEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OC(C)=O 409405078 SOEWEFFPOPIOIA-UHFFFAOYSA-N 453.498 4.608 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(Cl)c1 863521 DTPAUDXAPKTXCT-OSPHWJPCSA-N 467.949 4.892 30 40 JJEB COc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)ccc1OC(=O)c1cc(F)c(F)cc1Cl 1058885 BUMYOFFFWLCIMQ-NSKAYECMSA-N 457.820 4.766 30 40 JJEB CCOC(=O)c1c(NC(=O)CO/N=C/c2c(C)nn(-c3ccccc3)c2Cl)sc(C)c1CC 3290226 SGYUHASQYBRAPU-BRJLIKDPSA-N 488.997 4.932 30 40 JJEB N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(/C=C/c4ccc(Cl)cc4)c(=O)n2C3)cc1 5398368 VDTHKNWKRZHCNO-XSFJZEEFSA-N 455.945 4.803 30 40 JJEB biogenic,in-vitro C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccccn3)cs2)c1 6191286 DLSIDJNJASNMQN-UHFFFAOYSA-N 476.583 4.839 30 40 JJEB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1C 9463995 MLAKRIDXROFQSB-UHFFFAOYSA-N 470.529 4.832 30 40 JJEB C[C@@H](Sc1nnc(Cc2cccs2)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 9727951 SLDSHVJELXFHEH-CYBMUJFWSA-N 457.650 4.789 30 40 JJEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2Cc2cccs2)cc1 9851327 RCONVWIKVIMSNT-ZLWNKQBNSA-N 495.582 4.615 30 40 JJEB CCOC(=O)/C(C)=N/Nc1ccc([C@@](C#N)(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1 11692137 DMQSXSCAZLKABZ-CUVDRZIWSA-N 470.485 4.638 30 40 JJEB CCN1C(=O)C[C@H](C(=O)Nc2cccc(OC)c2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 12470066 PJASSAOOXHRYBC-UVPKWBSNSA-N 468.362 4.688 30 40 JJEB CC1CCN(c2ccc(C(=O)OCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)cc2[N+](=O)[O-])CC1 14361483 ARGHSKAZTFDNBG-PCLIKHOPSA-N 477.561 4.869 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc(F)c3)c2c1 15920336 LVMUZNCJNLODOC-HSZRJFAPSA-N 460.461 4.730 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2scc(C3CC3)c2c1=O 22148823 DLPBPEMLGULMEZ-CYBMUJFWSA-N 471.604 4.616 30 40 JJEB COc1ccc(C(C)(C)C)cc1NC(=O)COc1ccccc1C(=O)c1cc(C#N)c(=O)n(C2CC2)c1 32957758 TVRABZDHJDNSLZ-UHFFFAOYSA-N 499.567 4.609 30 40 JJEB CC[C@@H](Sc1cc(C)c2cc(S(=O)(=O)N3CCCC3)ccc2n1)C(=O)Nc1cccc(C#N)c1 33087638 JWLJVVNJJIBJNS-HSZRJFAPSA-N 494.642 4.709 30 40 JJEB N#Cc1ccccc1COc1c(Br)cc(C(=S)N2CCOCC2)cc1Br 108079001 JZJPRQOALGMQAU-UHFFFAOYSA-N 496.224 4.670 30 40 JJEB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)c(Cl)c2)cc1 226080689 AQUCXPKSRPXVOD-UHFFFAOYSA-N 499.976 4.623 30 40 JJEB CCOc1c(I)cc(/C=N/Nc2nc3ccccc3n2CC)cc1OC 408692916 YIMTWDGUPTWDNX-CIAFOILYSA-N 464.307 4.514 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1[N+](=O)[O-] 408702492 FLDBXMUJEZFJCB-HXUWFJFHSA-N 458.898 4.642 30 40 JJEB C=CCOc1cc(Br)c([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408792342 AVYMFSWJNLYMBN-OAQYLSRUSA-N 496.357 4.764 30 40 JJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)cc1OC 408908978 BFQBLXPUPXOEEI-IKMQVZDESA-N 468.575 4.958 30 40 JJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1cccc(C(=O)O)c1 409073909 NZCSLWCXQVASPN-BRJLIKDPSA-N 470.869 4.765 30 40 JJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1OC 676305 RDUFHCMHXBZVQW-DEOSSOPVSA-N 476.573 4.955 30 40 JJEB N#Cc1c(NC(=O)CSc2nc(N)c3c4c(sc3n2)CCCC4)sc2c1CCCC2 3280248 KJRJLKSBXOSPFP-UHFFFAOYSA-N 455.634 4.695 30 40 JJEB Clc1ccccc1COc1ccccc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1 8872243 VYKYQQMYRSAMDF-WPWMEQJKSA-N 478.000 4.750 30 40 JJEB CCOC(=O)[C@@]1(C#N)[C@@H](c2ccco2)[C@@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@@H]21 9015568 CTCYTGUEYIQDTL-DAMQTCOWSA-N 496.519 4.529 30 40 JJEB C[C@H](OC(=O)CSc1ncnc2scc(-c3ccccc3)c12)C(=O)NC1(C#N)CCCCC1 9958259 KAHJRRRCWNVNLU-INIZCTEOSA-N 480.615 4.725 30 40 JJEB C=CCCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC=C)CC[C@]314 12660731 DQQNIOSHMHOPOK-QVDUQQMDSA-N 493.644 4.808 30 40 JJEB biogenic Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(C)n1-c1ccc(C(=O)O)cc1 13285962 ISIZOBGLZJIFDL-HMZKMOMNSA-N 475.526 4.724 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC 13567238 GZXDBKBDIWBKJJ-LMKMVOKYSA-N 459.546 4.508 30 40 JJEB O=C1N/C(=N\N=C\c2ccccc2O)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 15134904 NLWXFASJSUFHAA-RJVQDEGTSA-N 468.878 4.808 30 40 JJEB CCOc1cc(/C=C2\C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OCc1ccccc1C#N 32109428 PFQWDPVFKJCOMH-RABKVMQJSA-N 473.558 4.811 30 40 JJEB N#Cc1ccccc1NC(=O)CSc1nccn1-c1ccc(C(=O)NCc2ccccc2F)cc1 38654002 STIBUFHWXQVISS-UHFFFAOYSA-N 485.544 4.544 30 40 JJEB C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)c(OCC)c2)SC1=S 59514366 SNMRTSUUOXGJJO-CPNJWEJPSA-N 470.528 4.600 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)C)cc1 102545343 BZGVTRNEDBCDHP-CJJGVWJISA-N 492.616 4.735 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3)cc2)c1 102711616 VDLVGVXWSVXOTO-ONQGDUAMSA-N 484.596 4.947 30 40 JJEB CCN1C(=O)/C(=N\Nc2ccc(C(=O)c3c(C)cc4ccccn34)cc2[N+](=O)[O-])c2ccccc21 103506059 UVGZYJHWYSFPKE-NFFVHWSESA-N 467.485 4.570 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12 250523064 DOSDFBFHUYZLKU-CGPGJYHGSA-N 455.945 4.730 30 40 JJEB O=S(=O)(NCc1ccc(/C=N/c2ccc(Cl)cc2)o1)c1ccc(Br)cc1 408768187 CPZYIXXAPQNNJA-SRZZPIQSSA-N 453.745 4.925 30 40 JJEB CCCCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccccc1 409016647 VFJWCXJARKXQFI-GTHYZECWSA-N 454.548 4.951 30 40 JJEB CCOC(=O)c1cccc(/N=C\c2cc(Br)cc(I)c2O)c1 409094836 ADXSCUMTRKBUTO-OCKHKDLRSA-N 474.092 4.687 30 40 JJEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 409281719 LNJRJEKDXAOUJP-UHFFFAOYSA-N 454.364 4.578 30 40 JJEB COC(=O)[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409402340 HICCWIHOTFNMKZ-INIZCTEOSA-N 461.905 4.539 30 40 JJEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(OCc2ccccc2)cc1 409409813 XJRWVRPFJIHQOO-RGXZNCPUSA-N 465.553 4.814 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1cccnc1 2264625 JVMCDVUSZHYKFO-UHFFFAOYSA-N 453.877 4.929 30 40 JJEB C=C(C)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 2314340 JRCRHFMSSOWZGV-SFHVURJKSA-N 482.631 4.869 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(N(CC)CC)cc2)nc2sc(C)c(C)c2c1=O 2427773 GPGZNBRWRCQWEF-UHFFFAOYSA-N 456.637 4.838 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)nc1C 6144036 VTUSKBZXCYTRSY-IBGZPJMESA-N 478.501 4.716 30 40 JJEB COc1ccccc1/C=N/Nc1nc(Nc2ccc(Br)cc2)nc(-n2nc(C)cc2C)n1 8384978 UZVXMWMBLYZXHJ-ZMOGYAJESA-N 493.369 4.635 30 40 JJEB COc1ccccc1[C@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1 8817568 OBQJVMGOPOEKFJ-IBGZPJMESA-N 450.447 4.820 30 40 JJEB CC1(C)SC(=S)N(/N=C/c2c[nH]c3ccccc23)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 8836701 MGFYLTBXRSLLQX-BYWZACNXSA-N 484.563 4.772 30 40 JJEB COc1ccccc1NC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1ccc(C#N)cc1 8861921 IEMLQMUVGJJCFJ-XMMPIXPASA-N 454.555 4.915 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 9370529 BZLZJCATSMQYAV-JOCHJYFZSA-N 472.453 4.554 30 40 JJEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCCN(C)C)cc1 9483389 PWOZFXIZLVBNNK-MUUNZHRXSA-N 474.649 4.679 30 40 JJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccc(Cl)c2)s1 9541641 QZXWQDJUMKLMQD-JEOXALJRSA-N 467.934 4.606 30 40 JJEB N#CC1(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)CCCCC1 9984459 CCNNXROEOLQSNH-UHFFFAOYSA-N 466.994 4.533 30 40 JJEB COc1cc(/C=C2\Oc3c(ccc(OC(=O)c4ccccc4F)c3C)C2=O)cc(OC)c1OC 11866186 FLUKADNYKOIDMR-JAIQZWGSSA-N 464.445 4.995 30 40 JJEB biogenic CCCN1C(=O)[C@@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1ccc(F)c(Cl)c1 12601907 FQGWWVWDAINVRW-FOFUNRBPSA-N 479.961 4.867 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(CC)cc2)cc1Cl 16733215 MCBHVVFJASWWAR-QFIPXVFZSA-N 457.954 4.916 30 40 JJEB C=CCN(Cc1cccs1)C(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1 17952661 WWOSHWFYMXCUDS-UHFFFAOYSA-N 453.637 4.626 30 40 JJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)Nc1ccc2c(c1)OCO2 21722698 UCLGZJGFQUVTOO-SANMLTNESA-N 457.486 4.627 30 40 JJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccnc1 25181664 LDRWSCKJLJKGGC-VWLOTQADSA-N 479.621 4.961 30 40 JJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC 102861156 QOMIVLPPWNQVND-YDJIHCHBSA-N 498.532 4.551 30 40 JJEB N#Cc1ccc(/C=N/n2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N/c2ccc(F)cc2F)cc1 102959588 VFAAEBXRISYVSY-YEGWZRHMSA-N 487.491 4.812 30 40 JJEB C=CCOC(=O)/C=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 226337387 JNBKTTMUKFBATB-RMKNXTFCSA-N 495.269 4.529 30 40 JJEB C#CCOc1c(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc(Br)cc1OC 408861453 ARXQMBIYMOIHCE-ODLFYWEKSA-N 487.375 4.678 30 40 JJEB CC(=O)Oc1ccc(Cl)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409285010 WDRJKBBJSYBEGV-UHFFFAOYSA-N 476.758 4.917 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC)cc1OCC 409318428 WMZNKSZTMKXHSN-UHFFFAOYSA-N 458.356 4.791 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409348029 OJLMUIDOVMBSTM-INIZCTEOSA-N 484.025 4.902 30 40 JJEB CCOc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 409404884 RHDIVFGBFNKQKK-UHFFFAOYSA-N 495.320 4.949 30 40 JJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccc(Cl)cc1 639324 LTVCBJRRSYRWJH-OAQYLSRUSA-N 453.922 4.773 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C 679233 AYXJVKNHPVSBHU-AFMDSPMNSA-N 461.558 4.937 30 40 JJEB COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1 714627 UXULHXXEXXAALO-LJQANCHMSA-N 471.479 4.691 30 40 JJEB COc1ccc(OC)c([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1 1051144 OYNDJUQDHIVXHC-PFBJBMPXSA-N 461.521 4.988 30 40 JJEB C=CCOc1c(OC)cc(/C=N\Nc2cccc(C(=O)O)c2)c(Br)c1Br 8453912 GCYQPDDPCSUMOY-FBHDLOMBSA-N 484.144 4.929 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)cc1 9363552 VJPJYTGPDHUHPR-HSZRJFAPSA-N 475.472 4.794 30 40 JJEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 9424325 RYFPCOLEQKELTO-XMMPIXPASA-N 475.928 4.932 30 40 JJEB C#CCOc1ccc(/C=C(\Cl)c2nnc(C(=O)NCc3ccccc3)s2)cc1OCC 9713042 KEKOXGTZWBGQAT-AQTBWJFISA-N 453.951 4.616 30 40 JJEB N#CCCNS(=O)(=O)c1ccc(C(=O)OCCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1 13062305 TUFSUIBQJSYOCB-UHFFFAOYSA-N 498.551 4.926 30 40 JJEB O=C1Nc2c(cc(Br)cc2[N+](=O)[O-])/C1=N/N=C1\CCCc2c1[nH]c1ccc(Cl)cc21 20028436 IZYVUNMCTBGMFV-MFKUBSTISA-N 486.713 4.974 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 95483808 GIQMCTFGNIMCDW-HSZRJFAPSA-N 479.964 4.994 30 40 JJEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1 102859423 PVBDVYLRCKASQR-CJJGVWJISA-N 478.633 4.966 30 40 JJEB CCCCCCCCNC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21 245230505 SXPWDRWOCRTUDU-XIFQGDJWSA-N 465.631 4.708 30 40 JJEB C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1Br 408566095 DVQSWTHTQKBYJY-HXUWFJFHSA-N 487.379 4.769 30 40 JJEB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)cc1 408703880 UYPIUVWJJRAKIU-UHFFFAOYSA-N 451.573 4.552 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC 408804133 WFEUIXNCOBLEOV-WOJGMQOQSA-N 454.910 4.587 30 40 JJEB O=S(=O)(N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(Br)c1)c1ccccc1 408880726 INKRZQLHMHJCST-YDZHTSKRSA-N 479.783 4.994 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3cc(C)ccc3C)N(CC)C2=O)ccc1OCC(=O)O 408911281 MRMXBKLJVNPYHE-XHFTXJRRSA-N 454.548 4.789 30 40 JJEB CC[C@@H](C)Oc1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1 408928912 FYMTXFTXTBWGGK-PXLRDPMCSA-N 451.592 4.934 30 40 JJEB COc1cc(N2CCCC2)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409294306 LTCPIOQCWVJVIR-UHFFFAOYSA-N 469.383 4.773 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(OCC#N)c3)cc12 409309008 ZZHQQVPURNFJMZ-UHFFFAOYSA-N 450.454 4.603 30 40 JJEB CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCc2ccc(Cl)c(Cl)c2)c1 409408535 RCHUODVZZMVDPH-PCNTZYQVSA-N 484.383 4.779 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2ccc(F)cc2)cc1 1413310 ALULPXBSFMVXPU-RUZDIDTESA-N 491.515 4.673 30 40 JJEB COc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC(=O)Nc2cccc(C#N)c2)CCCC3)cc1 2649369 VNHGGGFRWBATSR-UHFFFAOYSA-N 489.553 4.555 30 40 JJEB C=CCOc1ccc(Br)cc1/C=C1/SC(=S)N(NC(=O)c2ccccc2)C1=O 9232262 GPQVEKTVLGOIOO-SFQUDFHCSA-N 475.389 4.560 30 40 JJEB CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 9329054 HYNKXEUWXFFNCU-ONLXDWTESA-N 492.616 4.562 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)c1 13552955 MGCSLUSIEXISEY-HSZRJFAPSA-N 462.502 4.872 30 40 JJEB Cc1cc(C)nc(N/C(=N/C(=O)/C=C/c2ccccc2C)NCCc2c[nH]c3ccc(F)cc23)n1 14730311 VUPUPNDCALKEEF-DHZHZOJOSA-N 470.552 4.862 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C)cc3)c2c1 15920321 FZDHKTTUEXURLL-DEOSSOPVSA-N 456.498 4.899 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c([nH]c3ccccc32)c1=O 16890310 CIUUBAHIGRGVLP-UHFFFAOYSA-N 458.465 4.813 30 40 JJEB C[C@H](C(=O)N(C)C/C(O)=N/c1ccccc1C(F)(F)F)N1CCN(c2ccccc2Cl)CC1 32819333 KRFITFSKZWCDPX-MRXNPFEDSA-N 482.934 4.616 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 102804667 KPMMADOYNQAGBA-SELCWUDQSA-N 455.923 4.525 30 40 JJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 102933306 UFPZKZASTGQZFL-NXLSWJSLSA-N 473.573 4.701 30 40 JJEB COCC/N=c1/scc(-c2ccc(Cl)c(Cl)c2)n1/N=C/c1ccc2c(c1)OCO2 103372057 JTCKEZUAUMQXJS-YPADEYIUSA-N 450.347 4.681 30 40 JJEB CN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OC(=O)Cc2ccccc2)cc1 104095052 XZXQBDGULNMYPG-JOCHJYFZSA-N 491.503 4.567 30 40 JJEB O=C(COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1)Nc1ccccc1 409406751 YPMLZEVMWRKISJ-UHFFFAOYSA-N 474.520 4.963 30 40 JJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4c(C)cc(O)nc4c3)C[C@H]1C)C2=O 524729517 WMXORKIALPFUCM-SRGMZFCMSA-N 494.931 4.838 30 40 JJEB biogenic COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 636899 SUSTXONNYXPARB-ZVHZXABRSA-N 489.391 4.658 30 40 JJEB Nn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccccc1F 2374379 OUYPYONUEXGECK-UHFFFAOYSA-N 479.381 4.566 30 40 JJEB O=S(=O)(N/N=C/c1cc(OCc2ccccc2)ccc1Br)c1ccc(Cl)cc1 2773041 IUHFVDOAFHVTSA-YDZHTSKRSA-N 479.783 4.994 30 40 JJEB CCOc1ccc(/C=C/C(=O)c2cc(Br)cc(Br)c(=O)c2O)cc1 8397920 OIMRIPVNDIMRNS-VMPITWQZSA-N 454.114 4.572 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OCC)cc2)cc1 8860025 DSKSLHRCICOVSR-XMMPIXPASA-N 456.498 4.828 30 40 JJEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccc(Cl)cc2c(=O)n1CC(C)C 9091480 VBQHRTNMURBWFA-UHFFFAOYSA-N 477.011 4.690 30 40 JJEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1 9275700 WFUYDOOUYCYNIP-SANMLTNESA-N 486.616 4.834 30 40 JJEB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(Br)cc3)S2)cc1 12631716 UKIOFYWWPQDPDQ-GOTYSUTNSA-N 476.396 4.828 30 40 JJEB CC[C@H](C(=O)/N=C(\NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1)c1ccccc1 14729803 UMCFVAUTJHPMCQ-QHCPKHFHSA-N 484.604 4.904 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C)cc1 20358312 DRHJKNUFYIPLJY-QHCPKHFHSA-N 462.546 4.670 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(F)cc2)c(C)c1 24080609 ORCJRMCQPHPPAS-DEOSSOPVSA-N 468.569 4.843 30 40 JJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1 24334129 BMUURLQMXVFMBV-UHFFFAOYSA-N 499.567 4.685 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cccc(Br)c1 32604328 IJNDHRRTXBWVMS-UHFFFAOYSA-N 459.369 4.633 30 40 JJEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 104137913 MDKNEIYBDJJWHO-MRJHHRETSA-N 464.861 4.883 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccccc1F 107985316 OJOPAWCHPXFEMC-QGZVFWFLSA-N 481.597 4.948 30 40 JJEB COc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CCCCC4)C3=O)cc2)cc1 113560898 VDVDCUVJCWFCNI-WYIJSASQSA-N 494.638 4.727 30 40 JJEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(I)c1OCC 408597136 WVYBAZCZUJXQHA-WSDLNYQXSA-N 450.276 4.511 30 40 JJEB CCOc1ccc(Br)cc1C1C2=C(CCCC2=O)N(CCC(=O)O)C2=C1C(=O)CCC2 409065292 HKDSUOYTCZKKNM-UHFFFAOYSA-N 488.378 4.736 30 40 JJEB O=C1CCCC2=C1C(c1cccc(OS(=O)(=O)c3ccc(Cl)cc3)c1)C1=C(CCCC1=O)N2 409073046 UQFZPPOTLWOMDN-UHFFFAOYSA-N 483.973 4.809 30 40 JJEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1OC 409295761 FYGZMRKNMYDWSW-QGZVFWFLSA-N 497.507 4.641 30 40 JJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 409402960 JYJQXSJUCUOVSY-LJQANCHMSA-N 485.540 4.675 30 40 JJEB CCOc1nc(SCC(=O)Nc2ccc(C(C)=O)cc2)c(C#N)c(-c2ccccc2)c1C#N 8706699 KLSHAJDAMNAXKK-UHFFFAOYSA-N 456.527 4.824 30 40 JJEB CC1=C(C(=O)c2ccccc2)[C@](NC(=O)c2ccco2)(C(F)(F)F)C(=O)N1CC1CCCCC1 9109742 KTGNQKFWPRSSCB-XMMPIXPASA-N 474.479 4.890 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1Cl 9184948 MYKQZKZJQYAFCE-OAQYLSRUSA-N 477.388 4.922 30 40 JJEB COc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(I)c1OC 9195266 KFJPRUXTVOBWQE-DNTJNYDQSA-N 465.118 4.739 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC 9312599 NQIKOKWTCIABTQ-MRDQGFSESA-N 485.536 4.806 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)n(-c2cccc(F)c2)c1C 9377314 NJHGKXXTIQHYPE-UHFFFAOYSA-N 487.564 4.824 30 40 JJEB COc1ccc2ccccc2c1/C=N\n1cnnc1NNCc1c(OC)ccc2ccccc12 16227904 GLVOJWLSDSVKME-MWLSYYOVSA-N 452.518 4.601 30 40 JJEB Clc1ccc(-c2ccc(/C=N\Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)o2)cc1 16490576 YTTUOCRJFFWATM-QQXSKIMKSA-N 475.940 4.811 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(O)cc2)nc1C 16742160 JQGSCTXIYXIBDW-FQEVSTJZSA-N 488.521 4.665 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Cl)c1 20292160 AVVRJFIWRYFUOX-WAIKUNEKSA-N 468.981 4.584 30 40 JJEB Cc1ccccc1OCc1nc(C#N)c(NC[C@H](c2ccc(Cl)cc2)N2CCOCC2)o1 35671842 WEOXGHBLAXIXOL-OAQYLSRUSA-N 452.942 4.573 30 40 JJEB N#CCCn1cc(/C=C/C(O)=N/S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21 40129891 NLEWZHDDKGJCKB-VQHVLOKHSA-N 472.448 4.804 30 40 JJEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(Br)c1OC 59136367 MUUFKWUVLWNYOD-GXDHUFHOSA-N 475.339 4.997 30 40 JJEB Cc1cc(-c2ccc(/C=N/Nc3nc(=Nc4ccccc4)nc(N4CCCCC4)[nH]3)o2)ccc1[N+](=O)[O-] 408727503 QBTRVFUZQXQSEV-WPWMEQJKSA-N 498.547 4.950 30 40 JJEB COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)ccc1OCC#N 408755455 UZXNDOMQEXBJQQ-WQRHYEAKSA-N 472.364 4.869 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Cl)c1OCC 408795857 MUYPLOHZJZNPJC-HXUWFJFHSA-N 453.922 4.879 30 40 JJEB COc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OS(=O)(=O)c1ccccc1 408878533 BRXRVXOQDYOQBL-JCMHNJIXSA-N 480.567 4.663 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1OCC 409046967 SQVUKWRHONAPQY-YBEGLDIGSA-N 454.411 4.717 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409346270 LZCJHILCWQMIKP-IBGZPJMESA-N 463.607 4.611 30 40 JJEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)NCCc1ccccc1 409354902 ALFDXCUMICYHFX-UHFFFAOYSA-N 472.614 4.956 30 40 JJEB COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1 714605 QKPIXTBFCDBMGY-LJQANCHMSA-N 471.326 4.542 30 40 JJEB CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O 981113 ZBDNESXYRNDKOQ-BDQMVGTNSA-N 459.527 4.549 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3C)NC2=O)cc(Br)c1OC(C)=O 998956 SAZCLDQOLCUQCK-WOJGMQOQSA-N 475.364 4.973 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)N=C1SCC(=O)NC1CCCCC1 2184458 IZRHGINUCJPMHH-PDGQHHTCSA-N 452.407 4.901 30 40 JJEB Oc1c(Br)cc(Br)cc1/C=N/N1CCN(Cc2ccccc2Cl)CC1 2321627 GELYPTKPTZJGSX-SSDVNMTOSA-N 487.623 4.722 30 40 JJEB COc1ccc2cc(-c3cc(C(=O)OCC(=O)N(C)CCC#N)c4ccccc4n3)ccc2c1 2631152 NGZCNESWEHOIGP-UHFFFAOYSA-N 453.498 4.592 30 40 JJEB COc1c(Cl)cc(Cl)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 8434756 RDLGYCJUBRNWEH-ZVHZXABRSA-N 464.401 4.614 30 40 JJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(C)(C)C)cc2)s1 9110280 HAHFCFVAACQRDT-OAQYLSRUSA-N 491.569 4.698 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nc5ccc(F)cc5s4)[C@H]3c3cccnc3)ccc2O1 9242926 GABCEJYYHWXBPB-DMZKTXOQSA-N 487.512 4.937 30 40 JJEB C/N=c1\scc(-c2ccc(Br)cc2)n1/N=C/c1ccccc1I 12661028 PLKHSNCUWNXZCU-OINPPHAGSA-N 498.187 4.996 30 40 JJEB CCOC(=O)NC(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)cc(C(F)(F)F)c1C#N 12860051 VOHSZOZIWPZOEJ-UHFFFAOYSA-N 467.513 4.805 30 40 JJEB COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C 14361291 TWMXUTOPIQTMPX-SSCAJJJNSA-N 452.580 4.919 30 40 JJEB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(C#N)cc4)cs3)cc2)C1 14497411 RYVHPCDNNUUDAU-CALCHBBNSA-N 480.615 4.601 30 40 JJEB C=C1[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)[C@H]1C(=O)N1CCC(Cc2ccccc2)CC1 18068530 NMKQPDLCRHIHFC-HNRBIFIRSA-N 456.630 4.751 30 40 JJEB CCOc1cc(/C=C2/C(=O)N(c3ccc(C#N)cc3)N=C2C)ccc1OCC(=O)NC1CCCCC1 36612607 AGWOHLYSDJPOLS-BUVRLJJBSA-N 486.572 4.591 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccc(F)cc3)cnn1[C@@H]2c1ccc(C(=O)O)cc1 44858764 KKUPFWMVUIOZTC-JOCHJYFZSA-N 474.492 4.631 30 40 JJEB COc1cc([N+](=O)[O-])cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c1O 408766419 QHIMOJZEWHVQHZ-CHHVJCJISA-N 478.324 4.580 30 40 JJEB COc1cccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c1OCC(=O)Nc1ccccc1 408965302 VKGWIZGXMRGXIT-KGENOOAVSA-N 477.517 4.743 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCc2cccc(C)c2)C1=O 409085116 YRZIBEUQWIFKOH-ZHZULCJRSA-N 451.544 4.532 30 40 JJEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc2c(c1)OCCO2 409298627 PFYBTHPVRVKIRQ-UHFFFAOYSA-N 451.404 4.736 30 40 JJEB CC[C@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br 409358610 MHHXGKRKUSPMMC-NSHDSACASA-N 450.720 4.578 30 40 JJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1O 409404181 OLKALEFHDYORIT-UHFFFAOYSA-N 464.319 4.813 30 40 JJEB CC1(C)C=C(CN2CCN(C(=O)c3ccco3)CC2)c2cccc3c2N1C(=O)/C3=N\c1ccc(F)cc1 618257052 PZSQJLVQROULBO-GDWJVWIDSA-N 498.558 4.520 30 40 JJEB CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 3639457 HXMKZNQBTSRVOB-UUOWRZLLSA-N 496.585 4.986 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 9124644 JYCHXMMPZYTZMJ-OYHNWAKOSA-N 474.538 4.814 30 40 JJEB C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2cccnc2)n1C1CC1 9155631 MOYQOYPSJURLAJ-UHFFFAOYSA-N 490.452 4.806 30 40 JJEB CCOc1c(Br)cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC 9296007 KBRANPIEZXAZBV-BIQZSBNKSA-N 491.363 4.788 30 40 JJEB COc1ccc(NS(=O)(=O)c2cc(/N=C/c3ccc(SC)cc3)ccc2N2CCOCC2)cc1 9509827 AKRQLXXHRPRUPS-NLRVBDNBSA-N 497.642 4.805 30 40 JJEB N#Cc1oc2ccccc2c1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 13072350 FUPAZJIDEQTQQH-UHFFFAOYSA-N 455.499 4.935 30 40 JJEB O=C(CCC(=O)OCC(=O)c1ccc2c(c1)OCO2)Nc1ccc(C(=O)/C=C/c2cccs2)cc1 13574887 KGGSWVILDMCZFR-CMDGGOBGSA-N 491.521 4.518 30 40 JJEB COc1ccc(CN2COc3ccc4c(c3C2)O/C(=C\c2cccc(OC)c2OC)C4=O)cc1OC 13735113 CTMOSEOTILMPRM-MXAYSNPKSA-N 489.524 4.689 30 40 JJEB C=CCn1c(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1 23043106 IRTMJWHDQSCVCY-MBSDFSHPSA-N 492.626 4.564 30 40 JJEB COc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 96451889 KKCSUMQEYLDQNF-GSJDOASHSA-N 471.509 4.895 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccccc3F)ccc2O1 102543115 ANJPYHLEOFUADH-IIHDFJPDSA-N 457.501 4.814 30 40 JJEB C#CCOC(=O)/C=C/c1cc(Br)c(OCc2cccc(Br)c2)c(OC)c1 226337043 UHQSCJRFBWZVHD-BQYQJAHWSA-N 480.152 4.989 30 40 JJEB Brc1ccc(-c2ccc(/C=N\Nc3nc(N4CCCC4)nc(N4CCCC4)n3)o2)cc1 408732906 APLHACANJGWQSB-IWIPYMOSSA-N 482.386 4.541 30 40 JJEB COc1cc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)ccc1OC(=O)c1ccco1 409055295 DRPIUWFUENWETC-FSJBWODESA-N 464.459 4.985 30 40 JJEB C#CCOc1c(I)cc(/C=C2\C(=O)N(CCC)c3ccccc32)cc1OCC 409113123 GOQFGLWOCXMXTK-AQTBWJFISA-N 487.337 4.999 30 40 JJEB CCOc1ccc(/N=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)cc1 409198924 AKGRFTCUNHWFPY-AWQFTUOYSA-N 457.118 4.824 30 40 JJEB C=CCOc1cc(N(C)C)ccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409291547 DAPPBTQTGAETJK-UHFFFAOYSA-N 483.410 4.970 30 40 JJEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)c1 409338062 CGPFGBACIRTEOD-LDADJPATSA-N 473.348 4.689 30 40 JJEB CC1=NN(c2ccc(C)cc2)C(=O)[C@H]1/C=N/N1C(=O)c2cccc3c(Br)ccc(c23)C1=O 8435125 HLXILSUGMMHODY-XDWZDTHNSA-N 489.329 4.531 30 40 JJEB N#CC1(NC(=O)CSc2nnc(COc3ccccc3Cl)n2-c2ccccc2)CCCC1 8861112 DHCUXZKVXAJGPI-UHFFFAOYSA-N 467.982 4.544 30 40 JJEB COc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)c1O 9066063 MTKDBSKXRGMUMR-AUEPDCJTSA-N 481.412 4.919 30 40 JJEB CCOC(=O)c1sc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)c(C#N)c1C 9142367 VPOPYMMSSIRXEU-UHFFFAOYSA-N 472.375 4.547 30 40 JJEB CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1OC 9373064 HGQRTOWSXSCNBO-HSZRJFAPSA-N 459.550 4.559 30 40 JJEB COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4cc(OC)ccc4OC)CC3=O)Nc3onc(C)c32)cc1 9547393 BBRBKUGNNJYIHA-OSPHWJPCSA-N 474.513 4.745 30 40 JJEB COCc1c(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)sc2cccc(F)c12 12794294 MAXDNVDVGODYFW-UHFFFAOYSA-N 495.532 4.914 30 40 JJEB C=CCN1C(=O)/C(=C\c2ccc(OCCOc3cccc(OC)c3)c(OCC)c2)SC1=S 13940204 UZIHYMHJXWZIQY-PXLXIMEGSA-N 471.600 4.939 30 40 JJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 16742352 NQEMKAZOMKQEJW-FQEVSTJZSA-N 474.494 4.767 30 40 JJEB O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)c1c(O)nc(SCc3ccccc3)nc1N2 17189597 QMHGJKTYHRMCHF-IBGZPJMESA-N 460.515 4.947 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1OC(C)C 20569615 SLVBSYBTZLOGHB-LAMXGVLKSA-N 495.616 4.963 30 40 JJEB C=CCc1ccccc1OCCOc1cccc(/C=C2\C(=N)N3N=C(CC)SC3=NC2=O)c1 32109373 HSFQDMXPOUMAGT-SGTPPTLOSA-N 460.559 4.902 30 40 JJEB CC/N=C1\S/C(=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C(=O)N1CC 105360482 ZAATZUDDAJMWOY-TVNBHEQGSA-N 461.946 4.809 30 40 JJEB O=C(O)COc1cccc(/C=C2\S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)c1 108390528 HGOYWIRGFIIITI-LXIZZWGISA-N 458.539 4.823 30 40 JJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(C)n1-c1cccc(Cl)c1Cl 408586989 DKGZMPWIBDYWOA-BFGKWCGUSA-N 454.357 4.788 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 408616236 FFVQYODHKWVLEV-UHFFFAOYSA-N 484.549 4.623 30 40 JJEB Cc1ccccc1NC(=O)COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1 409005929 GOGYGIMHUILPTI-CCVNUDIWSA-N 472.570 4.545 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 409320830 CNFOGJKIFZYTCF-UHFFFAOYSA-N 463.719 4.945 30 40 JJEB C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2scc(-c3ccc(C)o3)c2c1=O 2106559 DQNJFVZBUKIVGS-UHFFFAOYSA-N 497.598 4.919 30 40 JJEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1 2621400 PAYJUDSLQUHSPV-UHFFFAOYSA-N 470.934 4.702 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)nnc12 3293567 HGIUSZZHJJFYNZ-UHFFFAOYSA-N 494.791 4.921 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 8915078 NXQKCXJYRYFASB-NRFANRHFSA-N 450.878 4.984 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(O)c2)cc1 9008011 CRRLHXHNTNYYDW-FQEVSTJZSA-N 450.516 4.647 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nc3ccccc3n2C(C)C)n(C[C@@H]2CCCO2)c1C 9199453 OOVSKQFNGMVTRS-SFHVURJKSA-N 451.596 4.817 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nc3ccccc3n2C(C)C)n(C[C@H]2CCCO2)c1C 9199460 OOVSKQFNGMVTRS-GOSISDBHSA-N 451.596 4.817 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 9403606 NXNKWYHKCZYFGX-NSYGIPOTSA-N 471.509 4.946 30 40 JJEB C=CCn1c(SCC(=O)N(CCC)Cc2ccc(C)cc2)nnc1[C@H]1COc2ccccc2O1 12901779 CCUOXQPEGUATAE-HSZRJFAPSA-N 478.618 4.816 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1 16737362 HWUVSIXRVSSMSU-XMMPIXPASA-N 477.513 4.864 30 40 JJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(C)c(Cl)c1 18194369 YIBQSZQKUPNFJP-GLEDVZQVSA-N 458.927 4.703 30 40 JJEB C=CCn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(S(C)(=O)=O)ccc21 100874536 JSRDRXKHOQTDNG-QPLCGJKRSA-N 462.596 4.552 30 40 JJEB O=C1/C(=N/Nc2ccccc2Br)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 101499542 QEQVVRJMGZLUJN-HIXSDJFHSA-N 464.279 4.576 30 40 JJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)s1 102676856 NAFOZZBRUPLHKD-PMLJWHLSSA-N 475.570 4.920 30 40 JJEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)c1 102888136 DDXKXMSVFWBTRH-JBCNATCCSA-N 453.878 4.572 30 40 JJEB CSCC[C@@H](c1nnc2ccccn12)N1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N 218361346 VAOWZRVSKAIFIR-KRWDZBQOSA-N 497.049 4.513 30 40 JJEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 408750664 QBMSRRJGFPRBDF-ZRGSRPPYSA-N 473.449 4.939 30 40 JJEB C#CCOc1c(Br)cc(C[C@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC 409160786 IYYLSOPNSXGMAZ-LJQANCHMSA-N 492.366 4.806 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC 8836171 WQMLQPJMSNTVHI-FQEVSTJZSA-N 476.510 4.998 30 40 JJEB CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 9424026 XWLCWHNNSOXNKX-RUZDIDTESA-N 455.510 4.799 30 40 JJEB Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccc(C#N)cc3F)CC2)cc1 14291250 BSSPDIRCMLITMU-UHFFFAOYSA-N 476.939 4.874 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 21486976 PWYWKWXAPXVGAB-QFIPXVFZSA-N 456.970 4.577 30 40 JJEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 32634394 XFAUWRPWFKJLQR-SJPQPCSQSA-N 492.622 4.713 30 40 JJEB COc1cccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)c1 96451892 QGPHQUZJGHXAPR-XIQMRYHBSA-N 455.466 4.576 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OCC(=O)Nc1cccc(C)c1 408532914 WVICXMNSRGOMNK-HAHDFKILSA-N 473.554 4.913 30 40 JJEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 408561069 XWNZRWSACMLCPF-UHFFFAOYSA-N 472.570 4.726 30 40 JJEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 409066151 KCQHCMQVLMYFET-LDADJPATSA-N 458.923 4.588 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3)c(OCC)c2)C1=O 409131029 MRUKQGAIFFTADL-LDADJPATSA-N 457.324 4.506 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc(OC)c1O 409210013 JCVKTOLBQCEYLX-HMAPJEAMSA-N 474.538 4.958 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 409303079 FZHBEJUUVVPIPA-UHFFFAOYSA-N 453.252 4.518 30 40 JJEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 409343293 DVJZLQAIMKWJPM-UHFFFAOYSA-N 480.590 4.684 30 40 JJEB COc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Br)c1OCc1ccc(C#N)cc1 409350378 YEBHAUFCBRMMQX-MFOYZWKCSA-N 475.389 4.739 30 40 JJEB O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc2c(c1)OCO2)c1ccccc1 6446233 IGMUCZHGDUNOFC-NRFANRHFSA-N 456.479 4.808 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)cc2)cc1 8818115 RLBNBJUKPLCPIU-FQEVSTJZSA-N 450.516 4.647 30 40 JJEB Cc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)c2c1 9612521 RKBBJTGEYSQOTO-UHFFFAOYSA-N 466.453 4.786 30 40 JJEB C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C1=O 12883387 ABQYHKOPOMMFJH-AHWVRZQESA-N 476.536 4.567 30 40 JJEB biogenic N#Cc1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2c(c1-c1ccco1)CCCC2 13134218 CRAXJFYDQIKPGP-UHFFFAOYSA-N 474.586 4.659 30 40 JJEB N#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1Cl 13148784 VLDQXGSMSWJAEM-UHFFFAOYSA-N 478.936 4.840 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1OC 13570545 JMGMZCLPNMDWSZ-HSZRJFAPSA-N 470.481 4.936 30 40 JJEB CCOC1(OCC)[C@H](/C=C\c2ccccc2)[C@](C#N)(S(=O)(=O)c2ccccc2)C1(OCC)OCC 17241823 MGSIIHRFMAUAKD-FNNPXFNLSA-N 499.629 4.604 30 40 JJEB CCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)N(CCC#N)Cc1ccco1 24924076 JVGUPMPXVGKNFF-UHFFFAOYSA-N 473.396 4.960 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 102502161 ODNXHUABOKUXLZ-SBXHHDGASA-N 450.579 4.547 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C)o1 102703045 WGHDLLQNGSBAJJ-IUKMQXEJSA-N 475.541 4.934 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 102806166 ITCFMKCHGLQTJL-WOOAAIBNSA-N 459.285 4.925 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccccc2)cc1 102876524 LEDNYWUKHUIJFM-YDJIHCHBSA-N 492.553 4.653 30 40 JJEB N#Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 103993490 MEDXJJDKJNPOLM-LQNCWFGHSA-N 470.954 4.509 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3cccc(F)c3)cc2Br)C1=O 409128735 GPTJCXAHRWZLLA-VCHYOVAHSA-N 475.314 4.645 30 40 JJEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(N(C)C)cc1 409294944 CLCOPDYSVROWAH-UHFFFAOYSA-N 478.394 4.823 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)O)c2ccccc12 409313862 DLTUUHUFTWLRSA-AWEZNQCLSA-N 481.350 4.594 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409357268 IDFUFKIMYYQWKD-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccccc2C#N)c(OC)c1 409376206 VXQZTFCZLLUYCA-QHCPKHFHSA-N 461.543 4.914 30 40 JJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1O 409401229 CSYHFXXMTOGTII-UHFFFAOYSA-N 464.319 4.813 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(SC)cc1 863422 PAEHHYLJZDHANR-AVRWGWEMSA-N 479.598 4.960 30 40 JJEB COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccccc2)cc1 2420535 YRFDAIKWXVQTPI-QHCPKHFHSA-N 466.541 4.891 30 40 JJEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@@]21C 8789451 LCQSFBJILFXLLD-RDMUGKFJSA-N 465.638 4.784 30 40 JJEB C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 9302676 QDQSYUQPWOBEPV-MRXNPFEDSA-N 469.636 4.806 30 40 JJEB C=CCn1c(COc2c(C)cccc2C)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303697 UJTNWLUZEBATLH-KRWDZBQOSA-N 466.563 4.508 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)c1 13570303 MEFOMXNKVRMVGR-HSZRJFAPSA-N 460.486 4.648 30 40 JJEB COc1ccc2[nH]cc(CCN/C(=N\C(=S)Nc3ccccc3)Nc3nc(C)cc(C)n3)c2c1 14729818 SLEIDGQJPSJHRG-UHFFFAOYSA-N 473.606 4.581 30 40 JJEB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3c(C)oc(-n4cccc4)c3C#N)ccc2C)cc1 30712991 BAEXZVPWDFRYDQ-UHFFFAOYSA-N 490.541 4.621 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1C 34690728 OTPNCNPXVHSFIL-MRXNPFEDSA-N 469.998 4.648 30 40 JJEB COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(F)c(Cl)c4)CC3)c2cc1OC 44167505 XHTXLBSJJNBEIL-UHFFFAOYSA-N 468.916 4.771 30 40 JJEB C=CCOc1c(Br)cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OCC 59484749 DMRUWPREKIJBRS-MFKUBSTISA-N 470.367 4.961 30 40 JJEB CCCCCCCCc1nnc(NC(=O)CNC(=O)c2ccccc2Br)s1 102818959 CFBBSGMZYYITNP-UHFFFAOYSA-N 453.406 4.572 30 40 JJEB COc1cc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C 102857404 TVDBLCKKQUVSFC-AYWGPLOBSA-N 480.517 4.944 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C 103143830 KFKWUXAIILSWBO-ZHHPLPSFSA-N 482.533 4.540 30 40 JJEB N#CC1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)cc2)CC1 226075466 RUWCXLIQFLBPCB-UHFFFAOYSA-N 478.401 4.588 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 408622307 VPNHISFZLRUREG-UHFFFAOYSA-N 450.560 4.702 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OC 408816584 RWWDFCCXLNREMV-OVCLIPMQSA-N 461.301 4.542 30 40 JJEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1OC 408870595 TZNSBOJAMUUMEE-ODLFYWEKSA-N 492.475 4.954 30 40 JJEB CC/N=C1/S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)C(=O)N1CC 408929479 KASPWHDKKBGPPC-ZUBIIHIGSA-N 472.479 4.616 30 40 JJEB O=C(COc1c(Br)cc(Br)cc1/C=N\O)Nc1ccccc1Cl 409259539 AIZJUUISAAKVRA-GXHLCREISA-N 462.525 4.691 30 40 JJEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc2c(cc1Br)OCO2 409276762 WBQZEGVXOKYCQY-UHFFFAOYSA-N 454.324 4.818 30 40 JJEB CCOC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409403411 LRFNRJUQXRJSFZ-UHFFFAOYSA-N 461.905 4.541 30 40 JJEB COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409406154 WJERFNLWPDCOSK-MRXNPFEDSA-N 491.931 4.548 30 40 JJEB O=S(=O)(OCCC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 1083812575 UJOATULGPOOLCP-UHFFFAOYSA-N 496.163 4.982 30 40 JJEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccc(O)cc1)c1ccc(F)cc1 1414763 FMSHHLAVEISHGW-DEOSSOPVSA-N 456.473 4.834 30 40 JJEB C=CCn1c(SCc2nc(-c3ccc(CC)cc3)no2)nnc1[C@H]1COc2ccccc2O1 9365130 NCACZELTYJVKBV-HXUWFJFHSA-N 461.547 4.881 30 40 JJEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc(OC)c1OC 9592363 WGLCTGBLHODFAR-OAQYLSRUSA-N 475.545 4.804 30 40 JJEB C=CCOc1c(Br)cc(Br)cc1/C=c1/sc2nc3ccccc3n2c1=O 13576979 ZPVFPFBEWXXCMY-CXUHLZMHSA-N 492.192 4.547 30 40 JJEB COc1cc(CN2COc3ccc4c(c3C2)O/C(=C\c2ccccc2)C4=O)cc(OC)c1OC 13728375 UCAXJCMGUJQTSL-JJFYIABZSA-N 459.498 4.681 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OCC 20308044 AJRLPHSZEKGVEO-RUZDIDTESA-N 480.605 4.794 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20392075 UDOGSZQMMZUNER-RUZDIDTESA-N 480.605 4.650 30 40 JJEB O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 32635054 WDEUQBWPVSCXHV-BAYIIJMGSA-N 461.436 4.565 30 40 JJEB O=C(NC(Nc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F 97949703 LMCRZZLLVKXCEC-UHFFFAOYSA-N 481.193 4.685 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC 102528676 ODJUTICZXYCOTC-NHFXJNLRSA-N 480.473 4.672 30 40 JJEB CC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccccc2F)nc1C 102614947 IKPBHCPOTILEIW-NSEAICKMSA-N 492.528 4.743 30 40 JJEB CC(=O)c1sc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCCC3)c(C#N)c1C 108929235 UCQVRFGIIJOVTN-UHFFFAOYSA-N 454.499 4.549 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 408595298 MAPJOQMLMBYXCS-UHFFFAOYSA-N 468.535 4.633 30 40 JJEB Cc1ccc(S(=O)(=O)Oc2cccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)c2)cc1 409072035 AGYJLXUQCQOOBY-UHFFFAOYSA-N 464.539 4.891 30 40 JJEB N#CCn1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)c2ccccc21 409377417 HHHYMIMINKKIIK-UHFFFAOYSA-N 462.534 4.913 30 40 JJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1C 8433363 FJEWOHUWVVXLJI-RUZDIDTESA-N 472.545 4.604 30 40 JJEB CC[C@@H]1CS/C(=N\c2ccc(Cl)c(Cl)c2)N1C(=O)c1nn(C)c(=O)c2ccccc12 8918818 KCISDEDLLBGTSG-QZXDIWDLSA-N 461.374 4.896 30 40 JJEB Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9293044 PJTVWDWMMWPGIG-NRFANRHFSA-N 459.414 4.594 30 40 JJEB CC(=O)C1=C(C)N(Cc2ccco2)C(=O)[C@@]1(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 12402724 BCUIXHSROXKNJY-LJQANCHMSA-N 475.250 4.523 30 40 JJEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1nc(C)cs1 14134255 OZSNRZDEFQEBEK-UHFFFAOYSA-N 457.625 4.971 30 40 JJEB COc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OCc1ccccc1 16195699 RSOBQGIKFPYYAA-WYMPLXKRSA-N 452.308 4.957 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccccn2)OCO4)cc1OC 18199761 WBXXCWNZHUWSBS-YHAMSUFESA-N 456.498 4.786 30 40 JJEB CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)cc1 20292018 SPWZDSXZMGYUPI-SIBVEZHUSA-N 476.617 4.883 30 40 JJEB C=C1[C@H](/C=C2/C(=O)N(c3ccc(Br)cc3)C(=S)N=C2O)C(C)=NN1c1ccccc1 32109630 HUPSWNRAMWTQJI-LSCADSNKSA-N 481.375 4.990 30 40 JJEB COc1cccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 35147220 YXZIJWRFLUVGTQ-WOWPOYAISA-N 499.563 4.933 30 40 JJEB Cc1cc(/C=C2\C(=O)N(C)C(=O)N(c3ccccc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 59138771 WIWBEXVYMUYUAR-KGENOOAVSA-N 484.581 4.915 30 40 JJEB Cc1cccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)c1C 59176170 PKGABASHCDCDHX-UHFFFAOYSA-N 454.577 4.808 30 40 JJEB COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(NC(=O)c3ccccc3OC)cc1)=C2 62001402 LWORCDVOKUKZEH-UHFFFAOYSA-N 472.541 4.676 30 40 JJEB biogenic CCCCCCCOc1ccc(C(=O)N(Cc2ccc(OC)cc2)[C@H]2CCS(=O)(=O)C2)cc1 97953163 KUUYBABKIZXDNF-QHCPKHFHSA-N 473.635 4.874 30 40 JJEB O=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N\c3ccc(F)cc3)S2)cc1 100107040 VJJMTOMWCLOTER-JLGRXMNQSA-N 477.517 4.684 30 40 JJEB CN1C(=O)c2cccc3c(S(=O)(=O)/N=C4/C=C(Nc5ccccc5)C(=O)c5ccccc54)ccc1c23 102605589 AFJQNELDQRPNFV-SWKFRHMKSA-N 493.544 4.800 30 40 JJEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102770892 ZECLMPHUAZQMKE-KXCNXCNDSA-N 485.584 4.842 30 40 JJEB CC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C3CC3)C2=O)cc1 105757060 RVNNSMKBTGVTST-KYVIQDPYSA-N 459.930 4.804 30 40 JJEB N#C/N=C(/Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc(-c3nc4ccccc4o3)cc2)C1=O 113480374 IGWXIASEACAPHB-OAQYLSRUSA-N 467.510 4.809 30 40 JJEB C=CCN1C(=O)NC(=O)/C(=C/c2cc(Br)ccc2OCc2cccc3ccccc23)C1=O 113833548 IDVDQSPZYGHYJM-STZFKDTASA-N 491.341 4.829 30 40 JJEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@H]21 248246199 HCYYIRCJIHTTLP-MTPWMDRRSA-N 473.529 4.651 30 40 JJEB CCOc1cc(/C=N/n2c(S)nnc2CC)ccc1OCc1ccc(Br)cc1 408856573 KJOFQGWWVYASJZ-WSDLNYQXSA-N 461.385 4.752 30 40 JJEB COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O 409029509 ALWVFPDTBMMMFB-UHFFFAOYSA-N 468.550 4.632 30 40 JJEB CC(=O)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409301679 BUPOITWAJVVQRG-UHFFFAOYSA-N 462.731 4.743 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1OC 1413274 WITFRKQXOYFRKY-RUZDIDTESA-N 457.526 4.833 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2ccccc2)cc1 1413296 UZQJOEWAJILJPE-RUZDIDTESA-N 473.525 4.533 30 40 JJEB C=CCSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1830929 XYAWZSBIBGIHQQ-QGZVFWFLSA-N 452.605 4.529 30 40 JJEB N#C[C@@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1Cl 9281529 RLFINOSLJHMMPB-AALWMKDKSA-N 453.929 4.586 30 40 JJEB O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1cccnc1 9424161 RWQGMRKFRYWTLL-WHLCRQNOSA-N 485.515 4.986 30 40 JJEB C=CCn1c(COc2ccccc2F)nnc1SCc1cc2c(cc1Br)OCO2 13028695 OUKVNXKQANRUMN-UHFFFAOYSA-N 478.343 4.966 30 40 JJEB CC(C)c1ccc([C@@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 20171551 CIJLTCLEGHMSKC-LKDZGMONSA-N 474.601 4.510 30 40 JJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccn1 25183077 GCHAOLAPUVDDIZ-RUZDIDTESA-N 479.621 4.961 30 40 JJEB COc1ccc(/C(C)=N\OC(=O)c2c(-c3ccccc3Cl)noc2C)cc1CN1CCOCC1 31761598 RWFOAHFPQQDTQL-YUMHPJSZSA-N 483.952 4.725 30 40 JJEB O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069938 OHPSVSXAAPIODG-YDJIHCHBSA-N 478.298 4.774 30 40 JJEB O=C1C(=O)N(c2ccccc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 101072772 KBJTZJRNXIZGIH-YDJIHCHBSA-N 479.286 4.984 30 40 JJEB CCCCCCCCn1c(=N)c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3cccc(C)c3nc21 101109356 MJFDQDFLIMFLQY-UHFFFAOYSA-N 489.595 4.867 30 40 JJEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)cc1 102494512 JWXPCOHLRUPHGO-CZNAVJSXSA-N 497.551 4.876 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 102735160 CPBJEEVCZKVDDL-SOIUSXPSSA-N 470.481 4.540 30 40 JJEB Cc1cc(C)c([C@H]2/C(=C(/O)c3cccs3)C(=O)C(=O)N2c2cc(C(=O)O)cc(C(=O)O)c2)cc1C 102762332 IMSMSYWVDBQRPI-AGGMBTAESA-N 491.521 4.696 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102927651 WPMSJTJNVJOYBV-NPJIAGGLSA-N 489.572 4.501 30 40 JJEB N#Cc1c(N)nc2sc(C(=O)Nc3ccc(C(F)(F)F)cn3)c(N)c2c1-c1ccccc1 215708473 SGKKRBDZTQNBGJ-UHFFFAOYSA-N 454.437 4.665 30 40 JJEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 408596829 VGNOTFQQYXRSOQ-UHFFFAOYSA-N 488.569 4.714 30 40 JJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 408751658 BFHPCXCYOKWMFW-PWCQDKJGSA-N 467.352 4.959 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccc(C(=O)O)cc2)c1C 408796549 YNPNZKNSUBWFDF-QHCPKHFHSA-N 468.509 4.534 30 40 JJEB C=CCOc1c(I)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OCC 409091821 SBFAKHNFNSBFPS-WJDWOHSUSA-N 475.282 4.599 30 40 JJEB CCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1 409171173 YLKMFVFZWHQCMX-LQLRGMOSSA-N 479.602 4.572 30 40 JJEB CCCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1 409174750 OMROHUDZDSLPCW-FFTYPLOUSA-N 493.629 4.962 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Cl)OCO2 409325784 BAHGHRUONPZRHB-LLVKDONJSA-N 462.731 4.937 30 40 JJEB O=[N+]([O-])c1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccc(Br)cn13)OCO2 409335454 XDKMRZLPUTWHGC-ODCIPOBUSA-N 455.224 4.744 30 40 JJEB O=C(CO/N=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1)Nc1ccccc1 409376801 CZQXRLMFLDXNNO-CFRMEGHHSA-N 484.306 4.926 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(C1CCCCCC1)C(=O)[C@@]2(NC(=O)c1ccco1)C(F)(F)F 2426169 CGSMJHLOOCYFLP-JOCHJYFZSA-N 452.473 4.519 30 40 JJEB COc1ccc(Br)cc1CN(C)CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 3389722 FIPHNYBGYLFSQD-ZDUSSCGKSA-N 462.413 4.586 30 40 JJEB SCCOCCSc1ccc2nc3cc(SCCOCCS)ccc3nc2c1 3843428 VQBJGEAPOHLUQN-UHFFFAOYSA-N 452.692 4.860 30 40 JJEB biogenic CCCCCCCCNC(=O)[C@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]12 8440590 SXPWDRWOCRTUDU-WGNYYXNJSA-N 465.631 4.708 30 40 JJEB CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 9424971 XWLCWHNNSOXNKX-VWLOTQADSA-N 455.510 4.799 30 40 JJEB CCOC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(OC(C)=O)cc2)[C@@H]1c1ccco1 9425319 CTCYTGUEYIQDTL-QNVWVOQGSA-N 496.519 4.529 30 40 JJEB C=CCOc1ccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 10434131 SSADLUHJJKZVBX-UHFFFAOYSA-N 450.560 4.778 30 40 JJEB COC(=O)[C@@](NC(=O)c1ccc(Cl)cc1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 12417849 XTBRSNHZJIOJLS-PRWKNARSSA-N 485.915 4.671 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C)o1 13551393 SFIXGPWBFPVJCD-XMMPIXPASA-N 461.514 4.700 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(Cl)cc2Cl)cc1OC 18199035 VABMPXADTUEXRI-QKVFXAPYSA-N 486.359 4.600 30 40 JJEB C=CCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 20161245 OOFBSXYADHLOKP-UHFFFAOYSA-N 463.632 4.792 30 40 JJEB Cc1ccc(S(=O)(=O)/N=C(\O)c2c(C)nn(-c3ccc(Br)cc3)c2C)c(C)c1 78564596 KOFCHNOQQACGDL-UHFFFAOYSA-N 462.369 4.562 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1 96793156 JXOKECBCHXSVEU-HSZRJFAPSA-N 495.963 4.612 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccccc1F 102557852 UCECTPQPSJGOAW-LDLFBNOTSA-N 469.553 4.705 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2cccc(F)c2)cc1 103854560 OSSVFVIGRBEAOO-ZHHPLPSFSA-N 475.472 4.637 30 40 JJEB N#Cc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)c1 226032773 PYKXAOZGTAINIR-UHFFFAOYSA-N 488.396 4.737 30 40 JJEB C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OCC 408570651 LSTOILZGCJGWEB-QFIPXVFZSA-N 470.551 4.658 30 40 JJEB COC(=O)c1ccc(/N=C/c2cc(Br)cc(I)c2O)c(C)c1 409102786 UBBRNGLOXQYDRG-UFWORHAWSA-N 474.092 4.605 30 40 JJEB CCc1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)c1ccccc1 409122741 BEHJCGUBESNQQM-UHFFFAOYSA-N 476.330 4.823 30 40 JJEB N#Cc1c(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)sc2c1CCC2 3405392 PPCPTHZAFUPNNY-UHFFFAOYSA-N 461.572 4.739 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 8743770 JHGZJGAMIMPMTG-HSZRJFAPSA-N 478.501 4.570 30 40 JJEB NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1C1CCN(Cc2ccccc2)CC1 9049220 WMKYYEILQDRTTG-UHFFFAOYSA-N 465.022 4.640 30 40 JJEB COc1ccc(CCn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3/N=C/c2cccs2)cc1 9292244 ZUBWCVAQVNRFDC-LQKURTRISA-N 494.580 4.798 30 40 JJEB COc1ccc2c(c1)c(/C=C1/Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3C1=O)cn2C 9423665 BHZRTFCMKIGIBB-BRJLIKDPSA-N 475.522 4.879 30 40 JJEB COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(Cc3ccccc3)C2=O)cc1 9850827 DFPKRUMUJCKUDY-AOKXBXCXSA-N 463.534 4.995 30 40 JJEB CCCCc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(OC(C)C)c(OC)c3)NC2=O)cc1 11690595 DHORUHHAEAMLCS-VUEBRRCKSA-N 453.608 4.989 30 40 JJEB CC[C@@H](C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 12875665 JARURQXAEQZTKR-HXVIPGQHSA-N 488.669 4.688 30 40 JJEB biogenic COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OS(=O)(=O)c1cc(C)ccc1C 14361343 APGBNLLXGBZKSB-KKMKTNMSSA-N 479.480 4.940 30 40 JJEB COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1Oc1nc(Cl)ncc1F 15224362 TXCFHEHVHRBHBF-OXUBWTJQSA-N 485.928 4.602 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(=O)c2cccs2)c(OC)c1 19943688 IWVIQKCQSJHJMZ-JOCHJYFZSA-N 481.570 4.753 30 40 JJEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C/C=C/c3ccccc3OC)c([N+](=O)[O-])c2)cc1 20926316 DWNBSBCFIKIREM-GZDNFIONSA-N 482.518 4.524 30 40 JJEB COc1cccc(C(=O)N2CCN(c3oc(-c4ccc(COc5ccccc5C)o4)nc3C#N)CC2)c1 33011649 OINZYQNZGMHQRN-UHFFFAOYSA-N 498.539 4.665 30 40 JJEB NC(=S)N/N=C/c1ccc(OC[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1 95116849 WTUSDHPFGUPFAS-WMGMBDKSSA-N 487.412 4.708 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccco1 102728962 QPWCNEQRTOTNGM-NXLSWJSLSA-N 461.514 4.625 30 40 JJEB O=C(c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)C(F)(F)C(F)(F)C(F)(F)F 108303340 BTASADICYICVPK-UHFFFAOYSA-N 460.231 4.826 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(O)cc1 170138033 NURZTHGBGPBJLX-FQEVSTJZSA-N 474.351 4.548 30 40 JJEB C=CCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 224885629 IRZIZHWEWULHSJ-UHFFFAOYSA-N 450.276 4.858 30 40 JJEB CCCCOc1ccc(/C=N\Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)cc1 408601445 JWWLQRSVHQLXSM-DIBXZPPDSA-N 453.550 4.828 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccccc1Cl 408723406 VSBCUKSAIUKXGF-KOALXQGISA-N 464.949 4.849 30 40 JJEB C/N=C1/S/C(=C/c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)C(=O)N1C 408930297 VBEJDHGELHGLOR-ULUMZXDSSA-N 461.381 4.877 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)ccc1O[C@@H](C)C(=O)O 409013034 MAKMVWMFBTZYOO-VVWBVVOLSA-N 489.553 4.746 30 40 JJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1F 409102359 YZCBEVZSFQNOIO-BHGWPJFGSA-N 475.274 4.925 30 40 JJEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1cc(C)ccc1OC 409358255 DJEXIMIAMUVEHE-UHFFFAOYSA-N 454.621 4.945 30 40 JJEB N#Cc1cccc(NC(=O)c2cccc(NC(=O)N[C@@H](CN3CCCC3)c3ccccc3)c2)c1 511505124 MIBCEKUQTYPKKY-VWLOTQADSA-N 453.546 4.769 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(N2CCCC2)cc1 1531110040 YDCRBPHBABRBJV-MYYYXRDXSA-N 453.384 4.939 30 40 JJEB COc1cc(/C=N/NC(=S)NCCc2ccccc2)ccc1OCc1ccc(Cl)cc1 3266174 FTLYHRBAOJJNKT-JVWAILMASA-N 453.995 4.968 30 40 JJEB C=CCOc1ccc(-c2nc3s/c(=C\c4cccc(Oc5ccccc5)c4)c(=O)n3n2)cc1 3649258 BQRNGWIHDHORNN-QJOMJCCJSA-N 453.523 4.723 30 40 JJEB CCOc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1 8818474 SSFIYWAKLFXMGZ-LQKURTRISA-N 485.569 4.589 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 35898273 PXCPIHNNBYKNEU-RDBACFOTSA-N 466.361 4.560 30 40 JJEB COCc1cc(C)nc(N/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)c1C#N 408721919 MYDQXKUNILPMNX-BRJLIKDPSA-N 499.356 4.866 30 40 JJEB COc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 408761912 HUSZMYBYCYCRQN-ZJIKFWHSSA-N 478.548 4.814 30 40 JJEB COc1cc(OC)c([N+](=O)[O-])cc1/C=C1\SC(=Nc2cc(C)c(Br)c(C)c2)NC1=O 408765547 MBDNAWFMDLFFJU-IUXPMGMMSA-N 492.351 4.883 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1Cl 409041463 JMIFBOPCZIFKSV-MDWZMJQESA-N 463.704 4.634 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Cl)c(O)c(OCC)c2)C1=O 409052251 GVRWADYOQKOLNA-PDGQHHTCSA-N 487.961 4.614 30 40 JJEB CC(C)c1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1 409141953 JVGUQYKVUBJNKC-UHFFFAOYSA-N 456.458 4.530 30 40 JJEB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)n1 2619709 YZVAYECNCBJDQU-UHFFFAOYSA-N 455.971 4.790 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)n(-c4ccc(OC)cc4)c3C)nnc12 3427208 RHDHASRFUKGOJR-UHFFFAOYSA-N 499.596 4.621 30 40 JJEB O=C1[C@@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N1c1ccccc1 8654930 WIYJYLSEIMXMDN-LSIOVLHASA-N 475.486 4.584 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccc(Cl)c1 9271707 JEIBZEBDQQUZHY-MOBKVPTQSA-N 482.964 4.858 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)n(C[C@H]2CCCO2)c1C 13121382 BUGFVJAWXRRUKC-HXUWFJFHSA-N 477.634 4.583 30 40 JJEB CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1CCCN(C)C 20357491 DPRYADPGUYVWKD-RUZDIDTESA-N 480.605 4.650 30 40 JJEB CCc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20533539 VURXWRXSKLJZQE-DEOSSOPVSA-N 450.579 4.566 30 40 JJEB CN(C)c1ccc(/C=N\Nc2nnc(N/N=C\c3ccc(N(C)C)cc3)c3ccccc23)cc1 31669991 KPNQXYFFSZVEPJ-HJTNQMAYSA-N 452.566 4.654 30 40 JJEB CCCCC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1OC 32115000 NPFRRXJLZGHAEU-SRZZPIQSSA-N 450.289 4.951 30 40 JJEB CC1=NN(c2ccc(C#N)cc2)C(=O)/C1=C/c1ccccc1OCC(=O)Nc1ccc(C)c(C)c1 36612561 AHOMKECMWCZDAS-MFKUBSTISA-N 464.525 4.999 30 40 JJEB CCCCCCCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2ccccc2)cc1 95597857 ZQVGXJQQRAULAW-UHFFFAOYSA-N 483.616 4.915 30 40 JJEB CCOC(=O)NC(=O)/C(=C\Nc1ccc(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1)C(C)=O 100913159 GCIXNTDLYOFFNS-UVTDQMKNSA-N 471.819 4.704 30 40 JJEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1 102648410 FLQMPLTZZOWLRH-HUPAGYGUSA-N 476.617 4.726 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)nc1C 102883960 OYEGKCKZBFIWQP-HVESIFNPSA-N 468.918 4.518 30 40 JJEB COc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 102927704 PMQJHCHJBVUKAD-YDJIHCHBSA-N 462.483 4.533 30 40 JJEB O=C(COc1ccccc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2)Nc1ccc(F)cc1 107906225 IGEWBJVFTMPXBP-UHFFFAOYSA-N 461.489 4.971 30 40 JJEB C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409362015 RQNVQVQQGGUBKW-IRXDYDNUSA-N 484.025 4.578 30 40 JJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2C1=O 2412561 FTUAVTSEULWLEK-MYKKPKGFSA-N 463.442 4.816 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccccc2F)nc1C 3643605 VSJGVDSTVJTWAZ-LJQANCHMSA-N 476.485 4.790 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C)cc2)nc1C 6144027 ZKAPDHRPLPECSA-GOSISDBHSA-N 480.567 4.947 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c1 9424273 RYUPGGPHUVLNIE-DEOSSOPVSA-N 475.497 4.618 30 40 JJEB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)[C@@H](C#N)c4nc(C)cs4)n3C)cc2C1 9515963 UBKBHERMBFXTLB-UKRRQHHQSA-N 457.650 4.792 30 40 JJEB CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(C3SCCS3)cc2)cc1 9792242 REZFZSSMWPNNNM-UHFFFAOYSA-N 456.589 4.668 30 40 JJEB C[C@@H]1CCCC[C@@H]1n1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1-c1cccnc1 12550034 MSVFSALUSCSZGW-UTKZUKDTSA-N 471.590 4.617 30 40 JJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 13845589 LLFWIARPWURYFW-UHFFFAOYSA-N 458.971 4.744 30 40 JJEB Cc1c(Cl)cccc1N1C(=O)/C(=C\c2cc(C)n(-c3ccc(C#N)cc3)c2C)C(=O)NC1=S 15013454 PWJVXKNXISQMTR-NDENLUEZSA-N 474.973 4.759 30 40 JJEB CN1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Cl)cc2)CC1 19944133 QNXFWKPFTRHWLX-MHZLTWQESA-N 493.051 4.730 30 40 JJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cc(Cl)ccc2C)cc1 20236378 SYJYPXRKBSCALX-UHFFFAOYSA-N 467.978 4.857 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2F)cc1C 24081042 MSWLXBFZLPHYJJ-XMMPIXPASA-N 468.569 4.843 30 40 JJEB O=C(COc1ccccc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2)Nc1ccccc1F 34701138 OTVSHJNCJXFPNN-UHFFFAOYSA-N 461.489 4.971 30 40 JJEB CCN1C(=O)/C(=C/c2cc(Br)c(OC)cc2OC)S/C1=N/c1ccc(C(=O)O)cc1 100311792 VKQLAWHODJYJHR-XQGMVTDFSA-N 491.363 4.788 30 40 JJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 101188666 NNKAINNLOXOYFQ-UHFFFAOYSA-N 452.580 4.906 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccccc2)nc1C 102797508 WUWHNCVUFLXQDR-NHFXJNLRSA-N 492.553 4.572 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102863632 WJHDQOVWVZZYQZ-WOOAAIBNSA-N 493.522 4.901 30 40 JJEB O=C(NC(COC(F)(F)C(F)(F)F)COC(F)(F)C(F)(F)F)OCc1ccccc1 627280110 LBYBOTUSNWFYPL-UHFFFAOYSA-N 461.252 4.625 30 40 JJEB Cc1c(Cc2ccccc2)c(N2CCN(c3ccccn3)CC2)n2c(nc3ccccc32)c1C#N 2290093 IBSSLPNSAQPDMO-UHFFFAOYSA-N 458.569 4.980 30 40 JJEB C=CCOC(=O)COc1ccc2c(=O)c(-c3ccc(Br)cc3)c(C(=O)OCC)oc2c1 2367897 VPDAWNKYFRGXHD-UHFFFAOYSA-N 487.302 4.507 30 40 JJEB biogenic Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccs1 8996585 STFJINVUAVXYRP-JOCHJYFZSA-N 456.608 4.621 30 40 JJEB CC1(C)SC(=S)N(/N=C/C=C/c2ccc([N+](=O)[O-])o2)[C@@H]1N(O)C(=O)Nc1ccccc1 12402044 WUWDAMZXLJRGDZ-RMPRMWFFSA-N 461.525 4.549 30 40 JJEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)OCO2 12599701 KPIGPTRVJVMUGB-YDZHTSKRSA-N 488.909 4.614 30 40 JJEB COc1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1S(=O)(=O)N(C)Cc1ccccc1 13014230 ZWEKYLYSJXBQKP-UHFFFAOYSA-N 495.626 4.580 30 40 JJEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1OCc1ccccc1C 16184159 BHFFJLODYOENNT-ZVHZXABRSA-N 489.391 4.658 30 40 JJEB O=C1C(=O)N(c2cccc(Br)c2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1 101104137 CCEOBMGOGHKCGQ-NHFXJNLRSA-N 479.286 4.984 30 40 JJEB O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316834 LJZKLHPSFRBXLX-TUBZRUKKSA-N 494.988 4.931 30 40 JJEB COc1ccccc1[C@H]1/C(=C(\O)c2ccco2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1 102516669 YQJUNFMUVIMZAQ-WOOAAIBNSA-N 450.447 4.663 30 40 JJEB CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 102528712 RGQLBHLZKTVJTA-NXLSWJSLSA-N 459.498 4.729 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1ccncc1 102931776 VFXDFKQTJSTLEM-UUALVTFQSA-N 499.611 4.733 30 40 JJEB C#CCn1c(C)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 104384597 FVDBVPYQJSWOTQ-VSALIHFZSA-N 469.544 4.809 30 40 JJEB COc1ccc([C@@]2(C(F)(F)F)NC(=O)N=C3c4ccccc4/C(=N\c4ccccc4OC)N32)cc1 104715587 PLHBFCTYGPEDOS-ZFPFFWPSSA-N 480.446 4.983 30 40 JJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 239125123 JYERSMPVHFFJDZ-BFOXXBLFSA-N 455.945 4.730 30 40 JJEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 408595214 LHROGOHMIYAJBZ-UHFFFAOYSA-N 499.640 4.637 30 40 JJEB C=CCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N(c2ccccc2)C1=S 408730629 SLRMCBSRMASXPQ-HMMYKYKNSA-N 459.483 4.585 30 40 JJEB COc1ccc(C)cc1/N=C/c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1 408782303 HERMRJHDYVOKBS-WSDLNYQXSA-N 463.353 4.588 30 40 JJEB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccccc1C#N 408810175 KASJOSHNWJQFAV-ZDLGFXPLSA-N 473.348 4.965 30 40 JJEB CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 408905933 GJYGHMXEKSGGGH-ZRXYRDEMSA-N 491.363 4.574 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 409275853 MADPEUFRANCLLX-UHFFFAOYSA-N 467.279 4.772 30 40 JJEB C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1O 409280373 JXUNLCHBORVHAT-UHFFFAOYSA-N 470.367 4.997 30 40 JJEB O=C(NC[C@@H]1CCCc2ccccc21)N1C[C@@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F 1563511417 NLTWZTIHSRJNOA-NWANDNLSSA-N 456.377 4.919 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)OCC)cc3)N(C)C2=O)cc1OC 2167588 XLGNDXVHSHZQQP-SXROATFKSA-N 484.961 4.771 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nc2sc(C)c(C)c2c1=O 2619527 GFDGDYWMKZHZLC-LBPRGKRZSA-N 478.983 4.942 30 40 JJEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C#N)c1 3295109 HYNMBDXUDUCPJJ-UHFFFAOYSA-N 451.935 4.845 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C(F)(F)F)cc1 4762848 XFSTXMVKJPURGL-WHIIXXIBSA-N 491.506 4.804 30 40 JJEB CC[C@H](C(=O)/N=C(\NCCc1c[nH]c2cc(OC)ccc12)Nc1nc(C)cc(C)n1)c1ccccc1 8758377 WELXLVQYVVGYTG-QHCPKHFHSA-N 484.604 4.904 30 40 JJEB Clc1ccc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)o2)cc1 8872058 YTTUOCRJFFWATM-WGOQTCKBSA-N 475.940 4.811 30 40 JJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1 9243852 UUBSQPSUCJWNQE-QFIPXVFZSA-N 456.970 4.657 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 9424003 PWIIEZYBDHOZMV-SANMLTNESA-N 485.536 4.678 30 40 JJEB COC(=O)c1ccc(COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)c3ccccc3)cc2)cc1 9443573 KRVIPXAVEXZGRD-DEOSSOPVSA-N 456.498 4.563 30 40 JJEB Cc1ccc(-c2nc(SCC(=O)NC[C@H]3COc4ccccc4O3)c(C#N)c3c2CCCC3)cc1 9554175 FOMDTAUMPMMZKB-FQEVSTJZSA-N 485.609 4.856 30 40 JJEB N#Cc1c(NC(=O)CCN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)sc2c1CCCC2 9744811 AUNUUYKKLBUEKA-HXUWFJFHSA-N 451.592 4.826 30 40 JJEB O/N=C(/Cc1nc2cc(Cl)c(Cl)cc2nc1C/C(=N\O)c1ccncc1)c1ccncc1 17142305 JOYZNYDIRJRQAE-QCOHSWCKSA-N 467.316 4.569 30 40 JJEB C[C@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)c2C#N)C1 18024134 XUOHMOJQNJOAFK-YESZJQIVSA-N 471.648 4.663 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 20129983 MVHZPPDUOHTZCQ-SANMLTNESA-N 494.632 4.959 30 40 JJEB C#CCOc1c(Br)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC 59105923 VCNDBRFDVCGYOK-GZTJUZNOSA-N 461.312 4.500 30 40 JJEB N#CCn1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=S)N=C2O)c2ccccc21 59198606 XJNKQGJYGSJHLY-GZTJUZNOSA-N 465.332 4.599 30 40 JJEB C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cccc(OCC)c21 100909689 HBXHNTSVBYOQKE-QPLCGJKRSA-N 499.658 4.593 30 40 JJEB CC(=O)Nc1ccc(/N=C/c2ccc(-c3ccc(S(=O)(=O)Nc4nccs4)cc3)o2)cc1 101498145 VDAMBMILFITQNN-ZVHZXABRSA-N 466.544 4.913 30 40 JJEB CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 102528707 RGQLBHLZKTVJTA-SBXHHDGASA-N 459.498 4.729 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(OC)c(OC)c2)cc1C 102713072 JTPGOKZVMMCPMD-IUKMQXEJSA-N 497.588 4.649 30 40 JJEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102881042 WDRHUHINYYSURS-LFVOPCPISA-N 461.455 4.732 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)o1 102882341 KEEFRFKZKYBRGY-WOOAAIBNSA-N 479.445 4.871 30 40 JJEB CCc1cccc2c(C(=O)[C@@H](C#N)C(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)c[nH]c12 103780576 HZJOLQOXPWLDQH-IBGZPJMESA-N 477.567 4.798 30 40 JJEB CCc1cccc2c(C(=O)[C@H](C#N)C(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)c[nH]c12 103780582 HZJOLQOXPWLDQH-LJQANCHMSA-N 477.567 4.798 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OCC 214493829 UPGNPJGIMXMQGU-CPNJWEJPSA-N 472.950 4.979 30 40 JJEB C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1Cl 408566700 FZFBPWKZJVYDMX-HXUWFJFHSA-N 460.943 4.913 30 40 JJEB C#CCOc1ccc(Br)cc1[C@H](c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O 409113484 AZTKGILDFVSTEC-HXUWFJFHSA-N 482.330 4.527 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Br)cc2)cc1 1464663 UBKHGHFEJSJHKX-KRWDZBQOSA-N 470.348 4.700 30 40 JJEB O=C1CCCC2=C1[C@H](c1cc(F)cc(F)c1)n1nc(SCc3cccc([N+](=O)[O-])c3)nc1N2 9123763 XGMOCZAUOYLZNV-FQEVSTJZSA-N 469.473 4.779 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OCC)cc2)cc1 9271574 UAQVEAZHWFVFBM-VWLOTQADSA-N 489.572 4.739 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccs1 9436794 DFHSXNBEGWPJQN-HOGKFDNTSA-N 456.608 4.546 30 40 JJEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccc([N+](=O)[O-])cc3)nc1-c1ccccc1)O2 9972417 HRYPXLWTWZGLLC-UCQKPKSFSA-N 467.437 4.850 30 40 JJEB C=C1[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)[C@H]1C(=O)N1CCC(Cc2ccccc2)CC1 11852616 NMKQPDLCRHIHFC-NSOVKSMOSA-N 456.630 4.751 30 40 JJEB COc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)cc1 13574992 XTAHHJUSPYPXSG-OUKQBFOZSA-N 477.538 4.798 30 40 JJEB C=CCc1cc(/C=C2/S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc(OCC)c1O 13941014 YLQYTWKZEIMYQG-ZTQANLJXSA-N 452.532 4.540 30 40 JJEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 15837069 BDAXWNHGIAPYRL-NSYGIPOTSA-N 470.525 4.582 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C)cc1 20289605 NBTOYRDPRDIEGR-DFBJGRDBSA-N 462.590 4.629 30 40 JJEB COc1ccc2ccc(O)c([C@@H](c3ccc(C#N)cc3)N3CCN(C(=O)c4ccccc4)CC3)c2c1 25685932 ATHMCSLQZHYLSW-GDLZYMKVSA-N 477.564 4.973 30 40 JJEB COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCc1ccc([N+](=O)[O-])cc1 59433763 BMMJSAHNIOFEQP-UVHMKAGCSA-N 490.541 4.715 30 40 JJEB CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)c1 102650031 LYTWCECIBREQLS-FYPOKDMHSA-N 479.573 4.647 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC)cc3)[C@H]2c2ccccc2)nc1C 102880556 PGOXZNROZVQXJX-YDJIHCHBSA-N 492.553 4.653 30 40 JJEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(F)cc1 102891403 HWLMUABTCRJODS-CZNAVJSXSA-N 488.559 4.778 30 40 JJEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@@H](C)c3ccccc3)C2=O)ccc1OCC(N)=O 408914139 VQDIBQWEHQHXGW-VRRFQRLMSA-N 487.581 4.925 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409345824 LPEZFORLJKEEPE-HSZRJFAPSA-N 477.634 4.939 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1c(OCc2ccc([N+](=O)[O-])cc2)ccc2ccccc12 409354192 ZVNAORVMTBZQRR-UHFFFAOYSA-N 466.453 4.625 30 40 JJEB COc1cc(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1OC 1531382825 NRCZKSSXWGXBRA-AFUMVMLFSA-N 464.319 4.725 30 40 JJEB COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)ccc1OCc1ccc(Cl)c(Cl)c1 991500 JKYCOTMHTXGPCE-NVMNQCDNSA-N 451.331 4.687 30 40 JJEB COc1cccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)c1 2370883 ONZKBQWJMYNTPJ-WKULSOCRSA-N 464.529 4.927 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)cc2)cc1Cl 9308862 QAQHDSSPSVAEMP-QHCPKHFHSA-N 495.963 4.612 30 40 JJEB COC(=O)[C@]1(C#N)[C@@H](c2ccccc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]21 9313205 VOTTZFITOVUVPP-RBOWJBJUSA-N 479.492 4.528 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2)cc1 9359662 AVRZABPOTXQSMB-HSZRJFAPSA-N 457.482 4.655 30 40 JJEB Cc1ccc(Cn2nc(C)c(/C=N/n3c(S)nnc3-c3ccc(OC(F)F)cc3)c2C)cc1 9884359 VCJUIBUSIMSIBJ-RPPGKUMJSA-N 468.533 4.887 30 40 JJEB O=c1c2c3c(sc2ncn1/N=C1/C=C(c2ccccc2)[C@@](O)(c2ccccc2)C1)CCCC3 12558452 UVYUUYQUOJVPKP-UTDXIZSJSA-N 453.567 4.916 30 40 JJEB COc1ccc(C2=NN(C(=O)CSc3nc(C)c(C)c(C)c3C#N)[C@H](c3ccco3)C2)cc1 12594184 ZMHZKCNYUCBWRD-QFIPXVFZSA-N 460.559 4.950 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2cccc(Cl)c2)nc1C 13549905 OJRJEBBTOVUWHM-MRXNPFEDSA-N 472.906 4.576 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC 13567241 LJZOVXJXSYOFEA-YHAMSUFESA-N 473.573 4.816 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3ccco3)c2c1 15920381 YLIJSTYLQOFXCU-VWLOTQADSA-N 456.498 4.519 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccccc2)cc1OC 17045758 HUAVMMRCZCUMBJ-VFNWGFHPSA-N 470.451 4.730 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@@H]1c1cccc(F)c1 20192973 UBMQSNWIMORPKA-VWLOTQADSA-N 490.579 4.630 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN(CC)CC)cc1 20310738 CTQVEYHJNVEXMD-RUZDIDTESA-N 480.605 4.800 30 40 JJEB CCCCCCCCCCCCCCCCNc1nc(=O)n([C@H]2O[C@@H](C)[C@@H](O)[C@H]2O)cc1F 73417497 CYDFAUMGIFQYHF-BQUSRXHISA-N 469.642 4.915 30 40 JJEB CCOc1cc2c(C#N)c(N3CCOCC3)nc3c2c(n1)N[C@@](C)(c1ccc2ccccc2c1)N3 89991023 WOXCUUBOQYXJNB-HHHXNRCGSA-N 466.545 4.600 30 40 JJEB C/N=C1\S[C@@H](C(=O)Nc2ccccc2Cl)CC(=O)N1c1ccc(OC(F)(F)Cl)cc1 100111506 JGYPKORULUNXDP-LIDWSNAKSA-N 474.316 4.971 30 40 JJEB CN1C(=O)/C(=C/c2cc(Cl)c(OCC#N)c(Cl)c2)S/C1=N/c1ccc(C(=O)O)cc1 408789008 HBMQWJMJVFVJIS-XDUDMTAMSA-N 462.314 4.828 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1 409350237 REEWIWVICPIUMF-LDADJPATSA-N 473.348 4.689 30 40 JJEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 409364423 XCVWRMXFFJIZOT-UHFFFAOYSA-N 458.584 4.776 30 40 JJEB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c(F)c1F 8835787 GUZMJPIEJQNTLJ-UHFFFAOYSA-N 495.420 4.997 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1 9160915 ZWKWUZUHESYDCL-DEOSSOPVSA-N 458.514 4.745 30 40 JJEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1 9244035 LXQOIRJFADMDLF-DEOSSOPVSA-N 458.514 4.601 30 40 JJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9463391 VYPADPPNPHZBAD-HFJWLAOPSA-N 497.547 4.618 30 40 JJEB Cc1sc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c(C#N)c1C 14276420 XZZPZXRTKNKUCV-UHFFFAOYSA-N 475.764 4.621 30 40 JJEB Cc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(F)cc3F)C(=O)N2C[C@H]2CCCO2)c(C)c1 15912455 GFVNNKVDKGHHJW-WPBJWYGASA-N 473.545 4.721 30 40 JJEB CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OCC(=O)NC)c2)C2=C1CC(C)(C)CC2=O 16681474 TUCJQIDPZONILF-UHFFFAOYSA-N 464.606 4.517 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Cl)cc2)cc1 20171307 HRXIFUWXLRQFHV-QFIPXVFZSA-N 456.970 4.659 30 40 JJEB COc1cc2c(cc1OC)[C@H](CC#N)N(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]13)CC2 20755650 BLVNXMPBYFIFNR-SJAGSUDHSA-N 464.606 4.831 30 40 JJEB biogenic COc1ccc(/C=C2\Oc3cc(OCCN4CCN(Cc5ccccc5)CC4)ccc3C2=O)cc1 22854522 HCVKBGRIJKPBLW-USHMODERSA-N 470.569 4.508 30 40 JJEB C[C@H](C(=O)N(C)C/C(O)=N/c1ccccc1C(F)(F)F)N1CCN(c2cccc(Cl)c2)CC1 24835015 CTDMDOZSGFGQEK-MRXNPFEDSA-N 482.934 4.616 30 40 JJEB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cc(C)ccc1C 107714571 XCXCPVVQXJHSAH-VAWYXSNFSA-N 496.036 4.795 30 40 JJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3ccc(Cl)cc3)c(Br)c1)[C@H]1C=C[C@H]2C1 409029753 BELPAXZURXWBPV-AINXATEVSA-N 485.765 4.823 30 40 JJEB CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1cccc(Cl)c1 409134082 VQJZIRLAPXJAAR-JOCHJYFZSA-N 483.948 4.782 30 40 JJEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1 409273136 VSQQKDXAPJMUFE-UHFFFAOYSA-N 486.568 4.756 30 40 JJEB CCOc1cc(/C=C2/C(=N)N3N=C(CC)SC3=NC2=O)ccc1OCc1ccccc1C#N 8492182 LKFPCEZPPHDOFX-XYSYLGEOSA-N 459.531 4.565 30 40 JJEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(C(C)(C)C)cc1 9007983 XPSSUDOCOSMSOF-DEOSSOPVSA-N 488.632 4.779 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(OC(C)C)cc1 9046098 YINCLZHIJNDWFQ-NPJIAGGLSA-N 480.605 4.636 30 40 JJEB O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 9339550 NCWNOMFKUDNYNQ-FQEVSTJZSA-N 495.790 4.557 30 40 JJEB Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 9670738 AITKRHRYYHHFLE-AWEZNQCLSA-N 479.558 4.724 30 40 JJEB N#CCCN(C(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccc(F)cc1 9820025 FFCGJZRMIULRBU-UHFFFAOYSA-N 450.441 4.647 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(OC)cc3s2)c1 13145349 ANQRIABPHPFXKN-UHFFFAOYSA-N 479.583 4.939 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 96295620 TUNJOQOCAIIDGQ-HSZRJFAPSA-N 477.948 4.770 30 40 JJEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Br)cc2)cc1 105410495 JKILTKOIBGOAGQ-YZHFILLJSA-N 465.347 4.559 30 40 JJEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1Cl 108925640 JHFGESIOMZXSGQ-ZMOGYAJESA-N 465.358 4.893 30 40 JJEB COc1cc(/C=C2\CCCC/C(=C(/O)C(F)(F)F)C2=O)cc(I)c1O 408564174 VRCAVTWDHFZGDH-FAIWILQLSA-N 468.209 4.906 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c[nH]c2ccc(Br)cc12 409293742 ZMJJIZJQERIXQR-UHFFFAOYSA-N 474.156 4.847 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cc(C)ccc1OC 409357857 KLQYQDCTEBDOCZ-UHFFFAOYSA-N 482.606 4.798 30 40 JJEB C#CCOc1c(Cl)cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC 1531195473 PUSYWQRTOKNDIY-DHRITJCHSA-N 488.769 4.668 30 40 JJEB COc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 2775449 RPJVSTWIFCKNBY-SANMLTNESA-N 491.584 4.930 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccnc2)cc1 6156995 YLQOVWRDAMZCPM-FQEVSTJZSA-N 465.303 4.636 30 40 JJEB CCc1ccc(OCc2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n2Cc2ccccc2)cc1 8621019 ATCGPXBGWUTIDI-AREMUKBSSA-N 477.634 4.614 30 40 JJEB Cc1ccccc1-c1nnc(SCC(=O)N(CCC#N)c2cccc(C(F)(F)F)c2)n1C 9127757 ZAUACFBCBPYROR-UHFFFAOYSA-N 459.497 4.848 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 9370655 AHZLMEOTGUNMRO-SFHVURJKSA-N 456.285 4.575 30 40 JJEB CCCCOc1cccc(N2/C(=N/C(=O)[C@@H](CC)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 9423337 UIVBODYCOITOQR-WYENJOPISA-N 486.659 4.661 30 40 JJEB Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1 11330415 XMOJBTJDHBJWEI-UHFFFAOYSA-N 454.486 4.725 30 40 JJEB CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccccc3)o2)cc1 12421315 AUFVGPXGLWMRDY-UHFFFAOYSA-N 458.543 4.646 30 40 JJEB COc1ccc(CN(Cc2ccco2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)cc1OC 35361957 OIAIVSIIVUZNCT-VTTGIDTASA-N 495.616 4.826 30 40 JJEB biogenic C=CCOc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I 59105882 UMNCDUXXGDKRJG-GZTJUZNOSA-N 480.302 4.887 30 40 JJEB N#C[C@@]12CN(Cc3ccccc3)C[C@](C#N)(C3=NCN(Cc4ccccc4)CN3C1=S)C21CCCC1 101464099 UFGXRWBKTHTQPU-VSGBNLITSA-N 494.668 4.555 30 40 JJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1 102925944 HBPRESKSFZPJCL-ONQGDUAMSA-N 491.547 4.986 30 40 JJEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Br)cc2)c1 105410489 OKFGFBGPIXKHNH-YZHFILLJSA-N 465.347 4.559 30 40 JJEB Cc1ccc(/N=C2\S[C@H](CC(=O)NCc3ccccc3)C(=O)N2Cc2ccccn2)c(C)c1 105810542 KAMBBNKKWOEEOD-SBGXGKRISA-N 458.587 4.537 30 40 JJEB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSC(=S)SCC(=O)O 253498654 IKRAHARPUOQISU-XLAYKVLCSA-N 496.716 4.654 30 40 JJEB biogenic CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(CC)C2=O)ccc1OCC(=O)O 408909494 DEWAUGUHPINLTR-MDIFQPDJSA-N 454.548 4.735 30 40 JJEB COc1cc(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1OC(C)C 409042976 MBKVZZLKAVXRMA-TXNBCWFRSA-N 455.168 4.959 30 40 JJEB N#CCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409283319 PEQHIXWVEAEKOE-UHFFFAOYSA-N 465.897 4.790 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409363878 JNMCCOAFWYBMFS-QHCPKHFHSA-N 477.634 4.939 30 40 JJEB COc1ccccc1/C=C1\Oc2cc(OC(=O)c3cc(OC)c(OC)c(OC)c3)ccc2C1=O 2154732 NDJIVWQWSGNJNP-NHDPSOOVSA-N 462.454 4.556 30 40 JJEB biogenic C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1C 2502081 MBSSSWHHGBTKEN-XMMPIXPASA-N 458.489 4.872 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2nc3ccccc3[nH]2)ccc1Cl 6088443 DGZYBJPOJFPBPW-UHFFFAOYSA-N 466.950 4.850 30 40 JJEB CCOc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)c1O 12564428 BSSVAPAADVMHNV-YDZHTSKRSA-N 490.925 4.599 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2cccc(O)c2)c1 35163997 LXKLPQFMLXZQCL-SANMLTNESA-N 498.535 4.712 30 40 JJEB COc1cc(OC)c(/C=C2\S/C(=N\Cc3cc(C)cc(C)c3)NC2=O)cc1Br 59533678 LICJROMSHDSYMC-OCKHKDLRSA-N 461.381 4.843 30 40 JJEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1OCC 408987216 FDHMFKPPCIIGFQ-UNOMPAQXSA-N 468.937 4.841 30 40 JJEB C[C@@H](C(=O)O)n1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409277439 BBNZBJUVFUKRKY-AWEZNQCLSA-N 495.377 4.939 30 40 JJEB C[C@H](C(=O)O)n1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409277443 BBNZBJUVFUKRKY-CQSZACIVSA-N 495.377 4.939 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC 409327904 XWDAPZCARSDGCS-UHFFFAOYSA-N 473.327 4.691 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC(=O)O 1531350901 DKGYDKNLURCTJT-ZCUUTASWSA-N 492.757 4.672 30 40 JJEB COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(CC3CCCCC3)C3=C2C(=O)CC(C)(C)C3)c1 2419069 OMUDEHIVRGIQJP-RUZDIDTESA-N 492.538 4.792 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@]2(NC(=O)c1ccccc1Cl)C(F)(F)F 2427723 WIIWZDWAMJNFMW-QFIPXVFZSA-N 480.870 4.650 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC 8837530 PWRLEFJARBLNFL-IBGZPJMESA-N 468.506 4.699 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)C)cc1 9007927 PDBPVUUANGWNDH-SBXHHDGASA-N 450.579 4.582 30 40 JJEB Cc1ccc(NC(=O)COc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1C 15018745 IYWQSRZROMIZHI-ZMOGYAJESA-N 463.450 4.583 30 40 JJEB N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)Cc2cccc3ccccc23)CC1 15840306 QCTGUHSWDCKCNC-ZHACJKMWSA-N 454.555 4.823 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(F)cc2)cc1Cl 16733422 KWXJNMHTVGJUDA-QFIPXVFZSA-N 474.960 4.798 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2F)cc1OC 35147136 JWQHZHJOSZOWCW-RUZDIDTESA-N 475.516 4.972 30 40 JJEB CCCCCCCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(OC)cc2)cc1 95597862 PBMOLYCLNKJFIE-UHFFFAOYSA-N 499.615 4.864 30 40 JJEB COc1ccc(/C=C/C(=O)/N=C2/N=C3C=CC(Br)=CN3Cc3ccccc32)cc1OC 102947626 NXZOIEWXLWQLJY-SWYCIVLMSA-N 478.346 4.711 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC[C@H]1CCCO1)[C@H]2c1ccccc1 245239695 LSWMWHPQOAHPSL-HRFSGMKKSA-N 459.590 4.598 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1cccc(C)c1 408695136 QLIOXQYYDRKOAR-HZHRSRAPSA-N 474.557 4.716 30 40 JJEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC#N)c(I)c3)S2)cc1 408766237 STDAXUNLMAZENU-PDGQHHTCSA-N 489.338 4.648 30 40 JJEB O=C(O)c1ccc(Cl)c(-c2ccc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)o2)c1 408995486 ALUQDHWCEWDUEP-MRUKODCESA-N 453.907 4.831 30 40 JJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 409101130 VRUJCXADURNYHR-FOKLQQMPSA-N 457.830 4.585 30 40 JJEB CC(C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409282920 PRPMWWUDOGQYLK-UHFFFAOYSA-N 473.327 4.860 30 40 JJEB COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409292270 DGQDXMPUHGTBRG-UHFFFAOYSA-N 468.391 4.881 30 40 JJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409297760 LAQAATQCZYRGEI-GOSISDBHSA-N 477.561 4.665 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(SC)cc1 863421 PAEHHYLJZDHANR-CJAUYULYSA-N 479.598 4.960 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)cc1OC 1413319 OMALEPLFWKSRED-DEOSSOPVSA-N 479.479 4.803 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 4763230 OVJPPXCLWMJCQJ-LAMXGVLKSA-N 495.616 4.964 30 40 JJEB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 9368062 JITKERBEFOKINJ-UHFFFAOYSA-N 459.637 4.663 30 40 JJEB COc1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c(OC)c1OC 12408357 QQERJCLTXBVLLB-RBZFPXEDSA-N 482.924 4.728 30 40 JJEB N#Cc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2Cl)c1 13068491 KAVIIMFVYZIHNN-UHFFFAOYSA-N 474.369 4.695 30 40 JJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 14133221 NUPXOHCCXUAOHN-UHFFFAOYSA-N 477.359 4.676 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC 20264732 QPHIAAKVDIMGTB-QHCPKHFHSA-N 486.996 4.667 30 40 JJEB COc1ccc(/N=C2\NC(=O)/C(=C/c3ccccc3OCC(=O)Nc3ccccc3)S2)cc1 33538883 ZQSZTGBBMQYRAO-JCMHNJIXSA-N 459.527 4.604 30 40 JJEB CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1 55412889 CBLFBMXFBVFQGN-HSZRJFAPSA-N 471.605 4.539 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1ccc(Cl)cc1 408879152 BARSNWYZXAHMTG-FDGCDDQTSA-N 476.960 4.705 30 40 JJEB Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Cl)c(OCC#N)c(Cl)c3)C2=O)cc1Cl 408985972 YYSDOQMXVLAYBA-MLPAPPSSSA-N 464.692 4.524 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(Br)cc3)C(C)=C2C(=O)OC)cc1 409002594 VJFFNSDPLCBIOZ-ZHZULCJRSA-N 454.320 4.891 30 40 JJEB C=CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OCC 409073604 QMTWVTJEFMMEER-UHFFFAOYSA-N 465.546 4.538 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(Cl)c1 409313602 CPCRESIZKBVEDW-UHFFFAOYSA-N 462.731 4.572 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(Br)cc2)cc1 6406689 UAHDZDAWDJHHNZ-AZUAARDMSA-N 456.336 4.515 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)C)cc1 9065891 PDBPVUUANGWNDH-NXLSWJSLSA-N 450.579 4.582 30 40 JJEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccco1 9271340 NLCRMVTWHROSSP-GOSISDBHSA-N 465.418 4.720 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 9471294 OERKCMKIVBOGJY-AREMUKBSSA-N 483.520 4.801 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 14133404 WTAIKLCQOJLOFB-UHFFFAOYSA-N 480.590 4.513 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)cc1 20329673 QDKIGVUCBLLYAY-AFMDSPMNSA-N 492.616 4.719 30 40 JJEB Cc1csc([C@@H](C#N)C(=O)CSc2nnc(COc3ccccc3)n2CCC(C)C)n1 23935929 GWVFXBVQDSMMRB-SFHVURJKSA-N 455.609 4.637 30 40 JJEB COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccc(C)cc5)CC4)o3)o2)cc1 33011668 KUNAICISLZGSTP-UHFFFAOYSA-N 498.539 4.665 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2cccc(O)c2)c1 35163995 LXKLPQFMLXZQCL-AREMUKBSSA-N 498.535 4.712 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 102436529 ZZUITCGKXQTEJI-AYWGPLOBSA-N 451.563 4.759 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1OC 102862149 ZNLCJCZCLXFBBP-AMKIGSDESA-N 485.536 4.649 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccccc3)cc2)c1 102890218 BWZUWHNZXDGMPM-CJJGVWJISA-N 470.569 4.557 30 40 JJEB COC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1 1834065 CPVQHCRYMVLZRE-RTRPDXFDSA-N 493.976 4.693 30 40 JJEB N#Cc1ccccc1NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 3267253 RUJPPDYALOCUOY-UHFFFAOYSA-N 456.889 4.860 30 40 JJEB CCOC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(OC(C)=O)cc2)[C@@H]1c1ccco1 9015566 CTCYTGUEYIQDTL-KPARNRDPSA-N 496.519 4.529 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCCCC3 13134161 UYJHMLUJRMUBIE-OAHLLOKOSA-N 497.642 4.803 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccccc3F)c2c1 15920338 ZZDKXKOULHXQQB-HSZRJFAPSA-N 460.461 4.730 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Cl)c1 20292156 AVVRJFIWRYFUOX-MWTRTKDXSA-N 468.981 4.584 30 40 JJEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc(Br)c1OC 59135555 ULGIJNUWOVBYKZ-MHWRWJLKSA-N 459.271 4.832 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)c1 102887222 ZKLVZEXZUIXKLA-CJJGVWJISA-N 485.536 4.869 30 40 JJEB CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=Nc4ccccc4OC)NC3=O)o2)c([N+](=O)[O-])c1 408720645 AYJKUOMIBAXIKP-BKUYFWCQSA-N 493.497 4.932 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OCC)c2)C1=O 409132067 KVNXJJWPPQNPEA-XDHOZWIPSA-N 471.351 4.814 30 40 JJEB CCOC(=O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409285382 UBFRQDJMXYIGBS-UHFFFAOYSA-N 497.507 4.642 30 40 JJEB COc1cc(/C=C2/Sc3ccccc3C2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 409321383 HJCPFOHPCTVBJD-WSDLNYQXSA-N 462.483 4.950 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409343851 HZNZJZKPCUEOTB-LJQANCHMSA-N 477.634 4.865 30 40 JJEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)o1 409359978 NTNTVPXBHKOAHU-SRZZPIQSSA-N 459.439 4.646 30 40 JJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)ccc1O 9312982 RCBKGRHRMFOMOX-LMKMVOKYSA-N 471.509 4.503 30 40 JJEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1NCCc1ccccc1 12421296 DAHXGTNNEGCREN-UHFFFAOYSA-N 484.581 4.615 30 40 JJEB COCC/N=c1\scc(-c2ccc(Cl)cc2Cl)n1/N=C/c1ccc2c(c1)OCO2 12653181 WMQOUJRIEQCTNW-VRHKGWOZSA-N 450.347 4.681 30 40 JJEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2Cc2ccccc2)cc1 36267019 TXTQOOBFXIAIMC-MCMRFMRISA-N 490.541 4.764 30 40 JJEB COc1ccc(N2CCN(Cc3c(O)cc(C)c4c3O/C(=C\c3ccc(F)cc3)C4=O)CC2)cc1 41585679 QKOJETWEYFWTRG-XYGWBWBKSA-N 474.532 4.787 30 40 JJEB C=CCOc1c(Br)cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc1OC 59484493 XERYEQMKXPTECO-DHRITJCHSA-N 465.303 4.806 30 40 JJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102522150 FYQWNIMULKKARD-NKHPTUSLSA-N 453.538 4.983 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 102859643 MTGOSQBZTJWMJQ-IUKMQXEJSA-N 480.605 4.638 30 40 JJEB CCN(CC)c1ccc(/C(=C2/C=C(C)C(=O)C(C(=O)O)=C2)c2cc(C)c(O)c(C(=O)O)c2)cc1 111414725 MHXLUBGHVIPIGK-FCDQGJHFSA-N 461.514 4.587 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)s1 225601551 ALFUIGMTJNMTLY-UHFFFAOYSA-N 474.633 4.795 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc3c(c2)OCO3)c1C 408795741 MLIFUOABDNTAIR-XMMPIXPASA-N 468.509 4.564 30 40 JJEB C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC 408898690 RKGIJLQMNLZPEO-UHFFFAOYSA-N 457.320 4.598 30 40 JJEB Cc1ccc(/N=C2\S/C(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)C(=O)N2CC(C)C)cc1 408914502 VCFHSLSTCDOEEY-HUOZHCEOSA-N 480.590 5.000 30 40 JJEB COc1cccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c1OCc1ccc([N+](=O)[O-])cc1 409086104 YIHZNECOHMNVHS-UVHMKAGCSA-N 490.541 4.715 30 40 JJEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc(C)ccc1OC 409345284 KYZZYTIQSXDKBK-UHFFFAOYSA-N 458.971 4.744 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 1528843177 QUPKPKNDQPVKRJ-WHVTXAEDSA-N 497.378 4.968 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1OCC 703355 KYKFXZNIDPOELB-HXUWFJFHSA-N 483.521 4.566 30 40 JJEB Cn1c(=O)c(C#N)c(-c2ccc(F)cc2)c2cc(C(=O)c3cc(Cl)cc(Cl)c3O)cnc21 2635416 TZDKSHAIOZGSOW-UHFFFAOYSA-N 468.271 4.855 30 40 JJEB CCOC(=O)[C@](NC(=O)c1c(F)cccc1F)(Nc1ccc(C(F)(F)F)cc1)C(F)(F)F 3103258 DKFOLVNYULJZIM-QGZVFWFLSA-N 470.316 4.647 30 40 JJEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)ccc1OC(C)C 8743884 YSDNRDHVDLEPJP-HSZRJFAPSA-N 470.997 4.966 30 40 JJEB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3c(C#N)oc4ccccc34)cc12 8824772 YUVGUUHUPOOWLC-UHFFFAOYSA-N 474.473 4.948 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OCC 8901044 CYTQMRAERMUJIA-IUKMQXEJSA-N 498.595 4.777 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc(Cl)c1 8931631 XBSDTSSKXPOMRV-AYWGPLOBSA-N 470.997 4.891 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)nnc1-c1ccoc1C 9500654 RKUWTDJNFCQYQU-UHFFFAOYSA-N 497.602 4.904 30 40 JJEB CCOc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@H]32)cc1 12564360 IAWHPOREQOICED-LXTUMOODSA-N 489.641 4.837 30 40 JJEB C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc2ccccc2c1OC(F)F 12586311 NSAVWQLHVMNOJD-FSJBWODESA-N 469.307 4.906 30 40 JJEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OCC#N 12628104 MNNWJSWGOAFJBW-JAIQZWGSSA-N 485.949 4.625 30 40 JJEB N#CCCN(Cc1cccnc1)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H]2CCCO2)c1=S 25435838 DSAXDXQPNUCYPK-OAQYLSRUSA-N 469.014 4.682 30 40 JJEB C=CCn1c(C)nnc1SCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 33470922 MSQVIABCMWWFCC-WJWMKXMFSA-N 463.563 4.874 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccccc2OC)cc1OC 35147222 RRZQVVIFJGSKSD-IDRNJTBQSA-N 499.563 4.933 30 40 JJEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccccc3)S2)cc1 85959506 BNWHWOXGGIUCAK-PQHDRGKASA-N 459.571 4.898 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc(Cl)cc2)nc1C 102804801 XMZDOIWLRPUEKZ-GROYHEBESA-N 486.933 4.809 30 40 JJEB C=CCOc1c(I)cc(/C=N/OCc2ccccc2C#N)cc1OCC 408595709 MODHCAGLQBDNFH-YDZHTSKRSA-N 462.287 4.677 30 40 JJEB CCOc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)o2)cc1 408787067 QLQYZEUUBZAJPC-BRJLIKDPSA-N 460.317 4.991 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OC(C)=O)c([N+](=O)[O-])c3)cc12 409301206 BRNXCMTXDOXTCE-UHFFFAOYSA-N 498.451 4.534 30 40 JJEB N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)c1ccc(F)cc1 2619839 OZMKXJQFMKFASS-UHFFFAOYSA-N 476.508 4.703 30 40 JJEB COCCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)S/C1=N\c1ccccc1 8400524 IRKFOPITTAFESY-IJNUXEFVSA-N 487.581 4.955 30 40 JJEB COc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2C)cc1 8741739 ZPEIYUMLGKDPBB-DSNGMDLFSA-N 499.592 4.867 30 40 JJEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/NCc3ccccc3Cl)c2C)cc1[N+](=O)[O-] 8811735 PJKNEWKULOUSAW-VULFUBBASA-N 454.914 4.956 30 40 JJEB C=CCn1c(SCC(=O)N(C)Cc2c(F)cccc2Cl)nc2sc3c(c2c1=O)CCC3 11150043 LJIPGWAMOQXQOV-UHFFFAOYSA-N 478.014 4.676 30 40 JJEB Cc1cccc(C)c1-n1c(=O)/c(=C/c2ccc(C(C)C)cc2)s/c1=C(/C#N)C(=O)NC1CCCCC1 12565394 SRENCVFKJSVWGX-QCXNKYRASA-N 499.680 4.591 30 40 JJEB C=CCN(CC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC)Cc1cccs1 12876028 OLBDWYSYLRBOTD-UHFFFAOYSA-N 465.575 4.644 30 40 JJEB CCOc1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)N(C(C)C)C(C)C 13095624 BAGKVIYLYLOTRY-NTUHNPAUSA-N 454.523 4.914 30 40 JJEB COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC(C)C)cc2)cc(OC)c1OC 13568565 PVIWQUCPIAEAGT-XLIONFOSSA-N 465.546 4.504 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1 13571514 BLVMWDVPWLOQJH-HXUWFJFHSA-N 483.318 4.927 30 40 JJEB O=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(C(=O)/C=C/c2cccs2)cc1 13574996 GNBFNMYQNFWTEM-ZHACJKMWSA-N 492.509 4.697 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)n(C[C@H]2CCCO2)c1C 14071308 VKHIJXHAUHUXST-WOJBJXKFSA-N 477.634 4.583 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccnc1 20232102 LJBSGUHKQNODNB-HHHXNRCGSA-N 499.611 4.889 30 40 JJEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1 20329315 YECJJZUPNYCYSZ-AFMDSPMNSA-N 492.616 4.719 30 40 JJEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCCCCC#N)c1 24757744 GAHRSSVFTYIFIO-UHFFFAOYSA-N 462.955 4.581 30 40 JJEB O=c1c2c3c(sc2ncn1/N=C/c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1)CCCC3 59433768 YPJIOKGAMBMGHL-LGJNPRDNSA-N 460.515 4.706 30 40 JJEB CCCCCCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(OC)cc2)n(C)c1=O 101462291 VPOZDMGYMAEKCP-UHFFFAOYSA-N 481.641 4.978 30 40 JJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)s1 102612097 NAFOZZBRUPLHKD-CTVAMRBASA-N 475.570 4.920 30 40 JJEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccnc3)sc2c1 102771477 NQEBRQKVMMTXFO-BGJULJLKSA-N 483.549 4.949 30 40 JJEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 108104538 YHISOUIEVDNDNY-UHFFFAOYSA-N 480.590 4.684 30 40 JJEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3nc4ccccc4n3C)c2C)cc1[N+](=O)[O-] 408665619 UJPFRLXTOUPRAA-AFUMVMLFSA-N 460.494 4.512 30 40 JJEB COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc(Br)c1O 408754476 VFOIYQSKCNGBEE-MKMNVTDBSA-N 484.715 4.617 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409342414 FZWDSFICPGIYAD-IBGZPJMESA-N 463.607 4.611 30 40 JJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OC(C)=O 1531382721 IUDGMHCQACPXGV-VULFUBBASA-N 492.329 4.642 30 40 JJEB COc1ccc(/N=C2/S/C(=C\c3cc(OC)c(OC)cc3Br)C(=O)N2C)cc1 1014753 JPFGVAQGINBQSG-RGCUZMLDSA-N 463.353 4.709 30 40 JJEB CC[C@@H](C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1 2394759 PLPPYIJHFCBASS-KNQAVFIVSA-N 471.605 4.770 30 40 JJEB CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8837124 SNHGLXVKNIJBFI-HSZRJFAPSA-N 479.964 4.992 30 40 JJEB COc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nnc2-c2ccccc2OC)cc1 9508234 WNGALMUKKAZFQH-UHFFFAOYSA-N 471.542 4.554 30 40 JJEB C=CCN1C(=O)[C@]2(OCc3ccccc3N2C(=O)/C=C/c2ccc(OC)c(OC)c2)c2ccccc21 10157832 MFFRFQDYHCXTGB-YWVPNTCNSA-N 482.536 4.666 30 40 JJEB N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1 35457522 IQBPUZOPLFNKOM-UHFFFAOYSA-N 456.565 4.943 30 40 JJEB Cc1nc(SCC(=O)N2CCN([C@H](C#N)c3ccccc3)CC2)n(C2CCCCC2)c1C 84051824 WPFDRNVMPKUOJF-HSZRJFAPSA-N 451.640 4.506 30 40 JJEB C/C(=N\c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 100370359 FLPXWWSGHDKUQU-RDRPBHBLSA-N 464.525 4.635 30 40 JJEB O=C1C(Nc2ccc(Br)cc2)=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc21 100822401 RYHSIVUCWAGIQM-QJOMJCCJSA-N 473.373 4.881 30 40 JJEB CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(Cl)c1OCC(=O)OC 408758462 KJRVDTBIBQKRJJ-UNOMPAQXSA-N 474.966 4.745 30 40 JJEB Cc1sc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c2C)c(C#N)c1C 408784665 VWZIGIAKUHPHEM-VXLYETTFSA-N 478.961 4.964 30 40 JJEB CC/N=C1/S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C(=O)N1CC 408928681 DFHDMJRVCYYVGX-IZSQXYTLSA-N 455.536 4.885 30 40 JJEB O=C(O)CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(O)c(Cl)c2)C2=C1CCCC2=O 409067969 RUJJCTDKJWOTNS-UHFFFAOYSA-N 450.318 4.587 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1 409355669 DCXZFLBCNUBYHU-AWEZNQCLSA-N 490.416 4.993 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409356805 HMSQDWCVEINTAM-AWEZNQCLSA-N 490.416 4.993 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409357431 IDUZWLNPDTUKOP-INIZCTEOSA-N 469.998 4.648 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(C(=O)O)cc1 1531282035 GNXRHWYIEPDWBZ-CVKSISIWSA-N 493.361 4.873 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1 2074417 APNRFDYJMXXXFT-NIYFSFCBSA-N 477.557 4.724 30 40 JJEB COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2101245 JSUSZJJLUIBMTH-NMYVYJSWSA-N 466.581 4.689 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(OC)cc2)c1 3282631 SIMRAAQVYSZEQX-UHFFFAOYSA-N 470.978 4.660 30 40 JJEB O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1cccnc1 4450720 RWQGMRKFRYWTLL-HMILPKGGSA-N 485.515 4.986 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(-c2ccccc2)cc1 4765397 MNEBSHCWBGSCNJ-HGMMTPDKSA-N 473.569 4.918 30 40 JJEB COc1ccc([C@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 8413411 FKDPKLCPJUMEJY-QHCPKHFHSA-N 475.570 4.920 30 40 JJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)ccc1O 9312981 RCBKGRHRMFOMOX-CPJLOUKISA-N 471.509 4.503 30 40 JJEB CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 10220632 INEQDUIDSSOJFF-UHFFFAOYSA-N 457.621 4.704 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 19898534 HSJHNHNJVAPOEW-HFJWLAOPSA-N 497.613 4.707 30 40 JJEB O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Cl)cc1 102863018 XWOKJAZDUXXTLD-NHFXJNLRSA-N 456.329 4.702 30 40 JJEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C 118918235 QNQACIGXQHKRNE-PNJTVWFSSA-N 480.653 4.609 30 40 JJEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223145105 NVIWLQZDHZRJCL-RUZDIDTESA-N 462.977 4.661 30 40 JJEB CC[C@H](C)Oc1c(I)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OC 408595906 XSUZYLQKZNBDKA-PUFAJPFRSA-N 484.290 4.936 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCc1cccc(F)c1 408694477 IHDHIHNJYHXSHM-HZHRSRAPSA-N 492.547 4.936 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC 408772181 DWWZGLGNFKXWRR-GZTJUZNOSA-N 489.753 4.896 30 40 JJEB C#CCOc1c(Br)cc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409144411 JZZQVUOPAOVAIO-QGZVFWFLSA-N 480.767 4.934 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409342511 GLASRRNAODZTQH-CQSZACIVSA-N 490.416 4.993 30 40 JJEB Cc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(C#N)cc2)c1C 3305941 QTVSORWLXUCWKF-RUZDIDTESA-N 473.598 4.546 30 40 JJEB COCCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)S/C1=N\c1ccccc1 8400456 JEUAYJQQAYWOOZ-IJNUXEFVSA-N 487.581 4.955 30 40 JJEB CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1 8435261 NMZUGOFYXPZJRW-UHFFFAOYSA-N 479.444 4.687 30 40 JJEB biogenic COC(=O)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9186823 MTHNDZPFLWIJIU-LJQANCHMSA-N 478.457 4.598 30 40 JJEB CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 9453274 DZNVPIQAWJAPDM-ZSEKCTLFSA-N 461.543 4.515 30 40 JJEB COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3cc(OC)c(OC)c(OC)c3)CO4)C2=O)cc1 13691560 RHGRWUORRVCQFS-KSEXSDGBSA-N 489.524 4.689 30 40 JJEB C=CCn1c(S[C@@H]2CCc3ccccc3NC2=O)nnc1-c1ccc(Br)cc1 20731046 HEFALBRLXNTXMH-GOSISDBHSA-N 455.381 4.939 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nc2nc(N3CCCCC3)sc2c1=O 65320148 NPFPADYNCPYVST-UHFFFAOYSA-N 490.054 4.722 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 96295621 TUNJOQOCAIIDGQ-QHCPKHFHSA-N 477.948 4.770 30 40 JJEB CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2)S/C1=N/c1ccc(I)cc1 101586800 WKLXVZJPTSZBDU-OLRQPGBRSA-N 493.370 4.580 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1cccnc1 102925994 XCTIMANDNAXWIG-UUALVTFQSA-N 499.611 4.733 30 40 JJEB C=CCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)s1 225233308 GUKLKLJOMRZSQT-UHFFFAOYSA-N 495.051 4.612 30 40 JJEB CC(C)COc1ccc(/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)cc1 408605144 XAOOKKXPLQMKEI-WPWMEQJKSA-N 453.550 4.683 30 40 JJEB CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCc2ccc(Cl)cc2Cl)c1 409352359 YMELMFCUYAYSRJ-UHFFFAOYSA-N 483.355 4.936 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409354401 DVKGBZMRQDLXPF-IBGZPJMESA-N 463.607 4.611 30 40 JJEB COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N(CC(C)C)CC(C)C)cc1 2306923 OYJQZSKHNAXCPR-QHCPKHFHSA-N 473.621 4.723 30 40 JJEB Cc1cc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)ccc1[N+](=O)[O-] 8872289 MCDYAUDSHQZIGD-YZSQISJMSA-N 490.568 4.775 30 40 JJEB COC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 8974545 PJPFYYLRXGXFRX-MGDCHWCSSA-N 479.492 4.528 30 40 JJEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 9241169 PZFHIZFTYWAJNE-NRFANRHFSA-N 476.510 4.998 30 40 JJEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)Cc2csc3nc(-c4ccc(F)cc4)cn23)c1 9336705 USLYCYRPGNZCFY-UHFFFAOYSA-N 490.560 4.851 30 40 JJEB N#Cc1ccccc1Sc1ccccc1C(=O)OCc1cc(=O)n2cc(Br)ccc2n1 9539900 YQNFGHXABYQKTH-UHFFFAOYSA-N 492.354 4.837 30 40 JJEB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)ccc1OCC#N 12629632 PNUAAVZZJGXRDV-WQRHYEAKSA-N 459.321 4.597 30 40 JJEB S=C(SC/C(=N/Nc1ccccc1)c1ccc(Br)cc1)N1CCOCC1 18194802 ASBKJKQFSWKBCB-PYCFMQQDSA-N 450.427 4.616 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C(=O)OC)cc1 20133108 HDSGSRKQKHXXHF-XMMPIXPASA-N 490.556 4.530 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 24081073 UJCNVSFCNCFOOG-RUZDIDTESA-N 462.590 4.823 30 40 JJEB C=CCN(CC(=O)/C=C1\N(C)c2ccccc2C1(C)C)S(=O)(=O)c1c(C)c(C)cc(C)c1C 32709450 JIBKJVQVJDMGRU-XYGWBWBKSA-N 466.647 4.978 30 40 JJEB CCOc1c(Br)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC 59105701 QXCNVIMPDPEERO-MHWRWJLKSA-N 451.317 4.887 30 40 JJEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1cccc2ccccc12 59139960 VVRCYKWHQYTSCB-UHFFFAOYSA-N 486.593 4.755 30 40 JJEB COc1cccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)c1 96451893 QGPHQUZJGHXAPR-XXFRDUSWSA-N 455.466 4.576 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100973840 RMOKOHXGXGJMTK-SOMGSRHFSA-N 469.975 4.735 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 101287221 BQJBAUBRSVMTMS-NXLSWJSLSA-N 462.590 4.532 30 40 JJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 101293867 CLCPTFNPEJJPLF-MRJHHRETSA-N 495.329 4.937 30 40 JJEB CC(C)c1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)cc1 102919871 BAZLLNXOZSOENO-NFFVHWSESA-N 474.538 4.879 30 40 JJEB CCOc1cc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)ccc1OCC#N 106740244 XNXQGEGLMRQZQC-ZBKNUEDVSA-N 472.906 4.606 30 40 JJEB COc1ccccc1NC(=O)COc1ccccc1C1C2=C(CCCC2=O)N(C)C2=C1C(=O)CCC2 108984299 KCTFWMZAKDEOEJ-UHFFFAOYSA-N 486.568 4.756 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)s1 225068252 ZVFAXSBSDCLJPQ-UHFFFAOYSA-N 495.051 4.688 30 40 JJEB N#Cc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 226017212 CFYMGYDGIXRXLT-UHFFFAOYSA-N 474.369 4.695 30 40 JJEB Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 408756012 XDRGQAIXVWJQQW-KBKYJPHKSA-N 477.468 4.981 30 40 JJEB COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c(OC)c1OC 409090418 PKEPFDUDPSBXSS-ZMFRSBBQSA-N 454.548 4.926 30 40 JJEB CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c2C#N)C1 409175996 WQAZYNREZYGADL-UPHQNKNSSA-N 465.619 4.759 30 40 JJEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)c2ccccc2)C1=O 409224613 LIPDMRXIKHLSTK-XDHOZWIPSA-N 458.333 4.933 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc4c(cc3C)OCO4)cc12 409284014 RZDJDOFRCJHDOH-UHFFFAOYSA-N 453.454 4.738 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1coc2ccc(Cl)cc2c1=O 1133283 NCEFKNDXPJLFPE-MPEVJZSWSA-N 464.905 4.677 30 40 JJEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 2618939 BGTNFDRSJBRQSL-HSZRJFAPSA-N 453.999 4.793 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2scc(-c3cccs3)c2c1=O 3288775 IMOIYSNUIQFPBY-UHFFFAOYSA-N 497.623 4.890 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(OC)cc2)nc1C 3643598 AEGATQAQBWVQTA-HXUWFJFHSA-N 488.521 4.659 30 40 JJEB CCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc2C#N)cc1 12421248 ZLSFZIUFTMNXDX-UHFFFAOYSA-N 466.563 4.776 30 40 JJEB C/C(=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(S(=O)(=O)NCc2ccco2)cc1 12530835 POZBMPVTKWUAKP-DHRITJCHSA-N 482.440 4.521 30 40 JJEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 14133450 MDRLNEZTLSQMLE-UHFFFAOYSA-N 467.551 4.607 30 40 JJEB COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 35147218 OLDQIHSANGXHSK-IKJSTBCHSA-N 499.563 4.933 30 40 JJEB COc1ccc(/C(=N\c2ccc(C)cc2)N(C)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 59102211 PDNXGZLOBYVDDJ-GHVJWSGMSA-N 465.422 4.943 30 40 JJEB CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3S[C@H](C)CC#N)nnc12 95953355 LFSWULBAAQZGOQ-MRXNPFEDSA-N 492.630 4.579 30 40 JJEB CCCCCCCNC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1 100156972 VTDBARGMHCZZRT-UHFFFAOYSA-N 452.595 4.835 30 40 JJEB CCOc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)ccc1OC(F)F 101381618 UYRKTOYPZORSFW-UHFFFAOYSA-N 479.483 4.891 30 40 JJEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccnc2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1 102549206 XBTFJFSMKKGYGC-CZNAVJSXSA-N 477.520 4.678 30 40 JJEB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2ccccc2)c(C)c1 226068888 FTEUYUGERGAZGZ-UHFFFAOYSA-N 461.587 4.508 30 40 JJEB C=CCOc1c(I)cc(CNc2cccc([N+](=O)[O-])c2)cc1OCC 408554348 CNFSIIBXRHVZOR-UHFFFAOYSA-N 454.264 4.775 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OCc1ccccc1 408771327 HCJXQAJWZKXMKP-LFVJCYFKSA-N 482.536 4.978 30 40 JJEB C=CCOc1ccccc1/C=C1/C(=O)NC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O 408834880 WBLOAUZNRJPKEO-UVTDQMKNSA-N 450.800 4.590 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccc(C)cc1 408858983 RVUHDVSBVKMWRB-OEAKJJBVSA-N 496.519 4.698 30 40 JJEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCc1cccc(F)c1 409365452 ZQJDFVIRTBNOKF-UHFFFAOYSA-N 473.504 4.830 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1cccc([N+](=O)[O-])c1 1531347536 LOEFLPVLENQMRU-ZVHZXABRSA-N 480.322 4.693 30 40 JJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1OC 2405124 QWFBUXILXKHPCB-XMMPIXPASA-N 496.567 4.900 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(C)c2ccccc2)c1 3465475 DMNBIPWHBGPFEH-UHFFFAOYSA-N 498.988 4.541 30 40 JJEB O=C(CCc1ccccc1)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F 8711344 SJEWWATZFRZGFG-GOSISDBHSA-N 462.365 4.777 30 40 JJEB C=CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nc2sc3c(c2c1=O)CCCCC3 8824822 RYSSAELWNWUCLB-UHFFFAOYSA-N 485.587 4.980 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccccc2)cc1Cl 9177275 MUFLEIHSPVZCAT-AYWGPLOBSA-N 470.997 4.892 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 9353154 HKLXYZIPVZNAGZ-GYCJOSAFSA-N 470.481 4.697 30 40 JJEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1 9359833 OFVDTRJIPZJPIE-QHCPKHFHSA-N 470.997 4.905 30 40 JJEB COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC(C)C)[nH]c(=O)c32)c1OC 9608759 VYDSSDKQQLCOMU-GOSISDBHSA-N 469.607 4.736 30 40 JJEB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)N(CCC#N)c1ccccc1 9742952 TUQGWEOMRWJBQF-SFHVURJKSA-N 472.545 4.952 30 40 JJEB CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1 12421320 ZPGXTOMJUJIJNM-UHFFFAOYSA-N 472.570 4.689 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)nc2ccccc2c1=O 14015232 XUGROTQLYASGFJ-UHFFFAOYSA-N 463.559 4.745 30 40 JJEB COc1ccc([C@H]2[C@H](C(=O)Nc3ccccc3)C(C)=CC(=O)[C@@H]2C(=O)Nc2ccccc2)cc1 15105936 UELGRYBRMVCZON-ZNZIZOMTSA-N 454.526 4.818 30 40 JJEB COc1cccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)c1 20058970 FEGLSYAYNQOKHR-SIBVEZHUSA-N 469.541 4.992 30 40 JJEB COc1ccccc1[C@H]1/C(=C(O)/C=C/c2ccccc2)C(=O)C(=O)N1c1cccc(C(=O)O)c1 20130124 KGFDSNGAZRFJLW-JTYLQBJMSA-N 455.466 4.576 30 40 JJEB CCNC(=S)N/N=C/c1cc(OCC)c(OCc2cccc(C)c2)cc1Br 33617679 RBJPUYIKAGTHCO-FSJBWODESA-N 450.402 4.553 30 40 JJEB CN1/C(=C\C(=O)COC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2)C(C)(C)c2ccccc21 83817816 PRNAIWNJQUFESY-ZNBSHBAVSA-N 494.591 4.678 30 40 JJEB Cc1c(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)c2ccccc2n1Cc1ccccc1C#N 106763725 LTHOWGDFPMKMTG-OYKKKHCWSA-N 484.581 4.528 30 40 JJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)n1-c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 112254528 TUIRMFXLSQULNG-OSODNFNCSA-N 480.524 4.810 30 40 JJEB C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2C)C1=O 408811694 OEIXRLXNZBETCW-RVDMUPIBSA-N 475.726 4.642 30 40 JJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)cc(OCC)c3O)S2)cc1 408952195 LCQIFVTUBLWLGG-LICLKQGHSA-N 463.353 4.844 30 40 JJEB CCOC(=O)COc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OCC 409102993 CFZVESYQHJLQCI-YCPBAFNGSA-N 490.276 4.650 30 40 JJEB Cc1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)c1ccccc1 409124422 HOMKGFCRXHEPFT-UHFFFAOYSA-N 462.303 4.569 30 40 JJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCc1ccccc1 409348779 PGMNQEJPBGLPGG-UHFFFAOYSA-N 494.345 4.725 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(F)cc2)cc1OC 1413336 CKPODIRSIBBIDZ-JOCHJYFZSA-N 467.518 4.725 30 40 JJEB Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccc(OC(F)F)cc1 3354951 POGOIYFGJBCFJO-UHFFFAOYSA-N 481.455 4.587 30 40 JJEB CCN1C(=O)C[C@H](C(=O)Nc2ccccc2OC)S/C1=N\c1cccc(C(F)(F)F)c1 8432506 HNKHDIJIUZSFCJ-BOLJVCIBSA-N 451.470 4.694 30 40 JJEB CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1 8683479 CCPNBNPNOBGXFV-VURSCBJASA-N 485.656 4.673 30 40 JJEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)ccc1OC(C)C 8743883 YSDNRDHVDLEPJP-QHCPKHFHSA-N 470.997 4.966 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)n(Cc2ccccc2)c1C 8945216 HGJAVJPYVYIREJ-UHFFFAOYSA-N 487.541 4.534 30 40 JJEB CCCCCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)c(C#N)cc2c(=O)n3ccccc3nc21 9222977 YZCOJIPCDVSXCN-QFMPWRQOSA-N 467.573 4.750 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1cc2cccc(OC)c2o1 9264046 ZKXARYPFDKOPMG-CYBMUJFWSA-N 455.565 4.770 30 40 JJEB O=[N+]([O-])c1ccc2c(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)c(O)ccc2c1 9310343 KRDVRVKJBVAXTB-WGOQTCKBSA-N 484.520 4.819 30 40 JJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(F)cc1 9846295 QCULWFUIOKFHHZ-DJUDNFEDSA-N 462.344 4.735 30 40 JJEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@@H](C)c1ccc(CC(C)C)cc1 32777105 AEXMAQHHFSCIFW-NRFANRHFSA-N 469.699 4.661 30 40 JJEB COCc1c(C#N)c(O)nc(/C=C/c2ccc(-c3cc(C)c(C)cc3[N+](=O)[O-])o2)c1[N+](=O)[O-] 33651854 FOEOTPQZVHSOHP-GQCTYLIASA-N 450.407 4.669 30 40 JJEB CC(C)(C)OC(=O)N1CCC(Nc2ccccc2)(C(=O)NCCSCc2ccccc2C#N)CC1 40152775 NKTOFPITTFTBPU-UHFFFAOYSA-N 494.661 4.789 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2Cl)nc2nc(N3CCCCC3)sc2c1=O 65320151 BHXFSQHQRKSGDJ-UHFFFAOYSA-N 490.054 4.722 30 40 JJEB CC(C)(C)c1ccc(COc2ccc(Br)cc2/C=C/C(=O)ON2C(=O)CCC2=O)cc1 97942942 KAZGKLQPRYZEPM-AWNIVKPZSA-N 486.362 4.946 30 40 JJEB CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C1=O 409073877 JCJYAXUCEWGEKZ-DJKKODMXSA-N 473.348 4.965 30 40 JJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1OCc1ccc(Br)cc1)[C@H]1C=C[C@H]2CC1 409147258 XSPNUTQSFQKWDZ-WXAOVAFWSA-N 465.347 4.559 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cs1 409309745 LXSTWAQMALIJKZ-UHFFFAOYSA-N 455.175 4.818 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc(OC)c1OC 409354162 ZFXLJPZUTILYDA-BKUYFWCQSA-N 466.559 4.724 30 40 JJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc2ccccc12 409356909 ORXWUUKYOSQFPP-UHFFFAOYSA-N 496.479 4.633 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccccc1Cl 1529314924 FXJDEFUSSKAETA-ZCQHKUKTSA-N 476.960 4.705 30 40 JJEB CCOc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 1531383858 RHDIVFGBFNKQKK-MFKUBSTISA-N 495.320 4.949 30 40 JJEB CCCN1C(=O)[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S/C1=N/c1ccc(C)cc1 1615541389 USSVTFPZUHPZAP-QCLNCQLRSA-N 460.943 4.927 30 40 JJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 9244333 OWVGMSLSGBMJFK-DEOSSOPVSA-N 464.606 4.911 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 9312211 ZXROLLMNOPGWIP-QMHKHESXSA-N 477.948 4.529 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 9373709 KADOFUSYCBKCEM-CJAUYULYSA-N 479.573 4.660 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 9375162 XRPRVURCXYCOIB-CRICUBBOSA-N 484.508 4.739 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)n(C[C@@H]2CCCO2)c1C 9499659 HQSCKCNCOAALBZ-KRWDZBQOSA-N 482.635 4.541 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)c(C)c1 9994514 BQOSDPNSDBTPCR-RUZDIDTESA-N 470.525 4.742 30 40 JJEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)cc1OC 11869053 XJPHEGKYIIHTIM-YVNNLAQVSA-N 492.480 4.565 30 40 JJEB biogenic N#C[C@H](c1ccc(Br)cc1)N1CCN([C@H](C#N)c2ccc(Br)cc2)CC1 20265579 IGAONFVLUHPZQU-WOJBJXKFSA-N 474.200 4.659 30 40 JJEB O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1cc(-c2ccncc2)nc2ccccc12 21351963 POOGMYPMYPKQTD-UHFFFAOYSA-N 499.596 4.800 30 40 JJEB C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 59415259 BHHPFKIBWAGHLZ-KSIJMGLHSA-N 479.448 4.642 30 40 JJEB biogenic COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1F 102705926 HNITZJSKUNQDNR-IUKMQXEJSA-N 475.516 4.781 30 40 JJEB CCOc1cc(/C=C(\C(=O)c2cccs2)C(=O)C(F)(F)F)cc(I)c1O 408563566 OCXFUWXFRNPZPT-UXBLZVDNSA-N 496.244 4.855 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc1OCC 409354613 AEKYVFFLOJBZKS-HYARGMPZSA-N 466.559 4.942 30 40 JJEB Cn1/c(=N\N=C\c2cccc(/C=N/N=c3/sc4ccccc4n3C)c2)sc2ccccc21 585145821 ZSVYIYFBIIYQDU-LPVSIFMFSA-N 456.600 4.663 30 40 JJEB N#Cc1ccc(OCc2ccc(C(=O)N3C[C@H]4CC[C@H]3[C@H]3CN(Cc5ccccc5)C[C@@H]43)o2)cc1 594662980 NHQPAXHWEYEJAG-IKPAXAHWSA-N 467.569 4.713 30 40 JJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccc(OC)cc3OC)CC(=O)O4)C2=O)cc1 1081802692 YPCAPZSMKRFBNT-NVAXRVGSSA-N 486.476 4.548 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)NCc1ccc(Cl)cc1 3252307 STQLFTLBTCRWGJ-UHFFFAOYSA-N 456.999 4.667 30 40 JJEB COc1cc(/C=N/NCc2ccccc2Cl)cc(I)c1OC(C)C 8811883 RNGKLXIGJQLZSC-UFFVCSGVSA-N 458.727 4.864 30 40 JJEB C=CCn1c(SCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccc(Cl)cc1 9467875 KWDNGQBESXPGTQ-UHFFFAOYSA-N 484.025 4.557 30 40 JJEB C=CCn1c(SCc2nc3ccc(Cl)cc3n2CCO)nc2sc(C)c(C)c2c1=O 9630386 VXKDOSQNXJZZEY-UHFFFAOYSA-N 461.012 4.549 30 40 JJEB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1c(C#N)oc2ccccc12 9633467 QWPVLYZTAUIGAW-ZHACJKMWSA-N 478.867 4.786 30 40 JJEB CC(C)(C)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1 12651629 JBOIFMQQHDOJRJ-MFKUBSTISA-N 496.545 4.837 30 40 JJEB C=CCN(C(=O)Cc1c(F)cccc1Cl)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 13108478 PIRBYWQXHBBFQT-UHFFFAOYSA-N 464.971 4.768 30 40 JJEB CCOc1ccc(/C=C(/C(=O)c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1OC 17142444 CLIZAAUVHUOARP-ULJHMMPZSA-N 452.528 4.800 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 17721517 GRTNHQVVXHXDBT-RUZDIDTESA-N 473.525 4.533 30 40 JJEB COc1ccc(/C=N\Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1[N+](=O)[O-] 33921390 BRAKCNCMHCOUGR-IWIPYMOSSA-N 456.466 4.722 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2cccc(O)c2)cc1 35165338 KAEAYNTYADEYEX-AREMUKBSSA-N 498.535 4.712 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102505866 VKBMLUKBKVEGGW-AYWGPLOBSA-N 474.469 4.628 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OCCC 409063356 AIINWELZDWXAKH-XDHOZWIPSA-N 454.910 4.532 30 40 JJEB Cc1cccc(C(=O)Oc2ccc(Br)cc2C=Nn2c(C)nc3ccccc3c2=O)c1 409126092 LEKDDSOSKQCRJS-UHFFFAOYSA-N 476.330 4.877 30 40 JJEB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4C#N)cc3)C2=O)cc1 409237389 WJSHSQWBVPPVAJ-ZVHZXABRSA-N 499.548 4.821 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 409282203 GJAUHTZLYPGCGZ-UHFFFAOYSA-N 493.317 4.837 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc(Cl)cc1 409404443 CTQFBWNMLWWZOF-WZBLMQSHSA-N 486.311 4.622 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OC 1531278149 RXPXCPCRBPDZTI-FOKLQQMPSA-N 464.747 4.664 30 40 JJEB O=C1C[C@H](c2ccc(O)c(Cl)c2)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1 1547138117 JELPMRAEKPWVEA-YJCKXXIQSA-N 476.868 4.874 30 40 JJEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nn32)ccc1O 1282974 COKPFIWQSIJDFJ-OAQYLSRUSA-N 468.966 4.960 30 40 JJEB Oc1c(Cl)cc(Cl)cc1/C=N/N1CCN(/N=C/c2cc(Cl)cc(Cl)c2O)CC1 1700723 DNUZXXAEMRXZRB-WDBPGAOMSA-N 462.164 4.697 30 40 JJEB CCCCC(=O)O/N=C1\C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccc([N+](=O)[O-])cc21 8762724 FTVFFPBSQSESHT-NMWGTECJSA-N 450.278 4.886 30 40 JJEB O=C1/C(=C/c2ccc3c(c2)OCO3)S/C(=N/c2ccc3c(c2)OCO3)N1c1ccc2c(c1)OCO2 8861420 MYERXKDNRJLWDK-PUISOVMVSA-N 488.477 4.681 30 40 JJEB O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc(Br)cc1 9065517 PJGQIYAJGYQEKK-YDJIHCHBSA-N 496.288 4.913 30 40 JJEB COc1ccc(Br)cc1/C=C1\Oc2c(ccc3c2CN(Cc2ccccn2)CO3)C1=O 9422580 SNXNEDZVLZEZQT-JJFYIABZSA-N 479.330 4.821 30 40 JJEB N#CCSc1ccccc1NC(=O)COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2 12533653 DAIIHOHOKASZPU-MBWAJUJLSA-N 477.424 4.908 30 40 JJEB N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1)c1ccc(F)cc1 12779971 IPNAAWUOYUOCCX-UHFFFAOYSA-N 450.539 4.690 30 40 JJEB C=CCNS(=O)(=O)c1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)ccc1Cl 12984153 SCLFJDSLWAVVJO-UHFFFAOYSA-N 487.990 4.604 30 40 JJEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)NCc1ccc(-c2ccc(Cl)cc2)o1 17188323 VFZXKKUVVOXWEC-UHFFFAOYSA-N 463.877 4.637 30 40 JJEB C/C(O)=N\c1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4cc(C)c5ccccc5n4)CC3)c2c1 31810907 DECHEUIOIUYEIP-RUZDIDTESA-N 457.534 4.580 30 40 JJEB CCCCCCCCCn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 101461865 QKKSMQSSOJINCE-UHFFFAOYSA-N 465.642 4.633 30 40 JJEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1 102506169 CNHDSVWQPPIAJS-FYPOKDMHSA-N 462.590 4.507 30 40 JJEB CN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OCc2ccccc2)cc1 104120616 MCKPAYHUTOXDQZ-OAQYLSRUSA-N 463.493 4.998 30 40 JJEB C=CCOc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409293892 MFFFTAMCMZTXGQ-UHFFFAOYSA-N 456.340 4.738 30 40 JJEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1 409373432 SLHJSDVWBVIBRV-FOKLQQMPSA-N 470.820 4.898 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC#N)c2ccccc12 1531226824 GFSQTKUZLQKDAJ-VULFUBBASA-N 462.351 4.780 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(SC)cc1 863420 PAEHHYLJZDHANR-IQGLISFBSA-N 479.598 4.960 30 40 JJEB COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1cccc(Br)c1 2791430 UZMMATNADODEJX-LSFURLLWSA-N 469.311 4.737 30 40 JJEB CN1C(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(I)cc1 9122403 HXZLZZSYXBSRGE-YUCJCZDXSA-N 499.761 4.535 30 40 JJEB C=CCN(C(=O)c1ccc(Br)cc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 12825217 LLJTUHMHBSQVHR-UHFFFAOYSA-N 477.405 4.809 30 40 JJEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccco2)cc1 13138417 MIRSINXPRKRHBF-UOODYVSWSA-N 453.495 4.588 30 40 JJEB C=CCOc1ccc(C(=O)N(Cc2ccc(-c3cccc(Cl)c3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 27664038 XTCDDPCBGFFWJS-OAQYLSRUSA-N 485.989 4.994 30 40 JJEB N#Cc1ccc2c(N3CCC(N4CCCCC4)CC3)c(S(=O)(=O)c3ccc(F)cc3)cnc2c1 71775257 PGTTYAWPGKEHQD-UHFFFAOYSA-N 478.593 4.533 30 40 JJEB CCCCCCCCc1nnc(NC(=O)[C@@H](CCSC)N2C(=O)[C@H]3CCCC[C@H]3C2=O)s1 102397864 SZOYLNWYHSWEGW-FGTMMUONSA-N 480.700 4.677 30 40 JJEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102877070 GFSSYJZVJSEVCH-HOGKFDNTSA-N 450.466 4.927 30 40 JJEB CCCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(OC(F)F)cc1 105757500 FGUHTJNSHWTILW-SZTNPAGBSA-N 478.477 4.567 30 40 JJEB N#Cc1cccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 226030154 HLYBVGLMFLQKHJ-UHFFFAOYSA-N 474.369 4.695 30 40 JJEB C#CCOc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409276658 UVFTXXVIMUDLMD-UHFFFAOYSA-N 488.769 4.839 30 40 JJEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O 409291168 CDVIRBZISZARRH-SFHVURJKSA-N 489.572 4.915 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(C)(C)C 409299412 QDMIRUJKEXVVKV-UHFFFAOYSA-N 487.354 4.937 30 40 JJEB Cc1cc(Nc2ncnc3ccc(N=C4NC(C)(C)CO4)cc23)ccc1Oc1ccc2ncnn2c1 675082804 MVULNVGQCXCXFA-UHFFFAOYSA-N 480.532 4.903 30 40 JJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2sc(C)c(C)c2c1=O 3290800 SZGADSGVAXLSOS-UHFFFAOYSA-N 470.645 4.804 30 40 JJEB N#Cc1ccsc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N[C@H]2CCCc3ccccc32)c1 9222425 UELFQRCKEWVARN-IBGZPJMESA-N 471.991 4.881 30 40 JJEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Br)c(OC)c(OC)c3)S2)cc1 9261442 FWZRCPIJMIBZTM-GZTJUZNOSA-N 463.353 4.757 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1ccoc1C 12803361 CBSPTKFBDASWGV-IBGZPJMESA-N 450.608 4.994 30 40 JJEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/NC(=S)NCc3ccccc3)o2)c(Br)c1 13899537 BUNDIRYXUKWUOH-WSDLNYQXSA-N 459.325 4.616 30 40 JJEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)ccc1OC 14400515 FHQJCTYQLVSUDZ-UHFFFAOYSA-N 466.559 4.794 30 40 JJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2ccccc2c1 20190708 FZFMJVMXSXMZIG-UIDQEFQQSA-N 493.625 4.749 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Br)cc2)c1 22575066 OKFGFBGPIXKHNH-QPKDIWSISA-N 465.347 4.559 30 40 JJEB Cc1cc(C)c(C)c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)c1C 23485334 BVVCEFYIDPHNBY-UHFFFAOYSA-N 473.664 4.902 30 40 JJEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(OCC)c1 33886883 OGPGCCGCZBCTSZ-FOKLQQMPSA-N 470.820 4.898 30 40 JJEB N#Cc1ccc(CN(CC(=O)Nc2ccccc2I)Cc2cccc(F)c2)cc1 40158292 NAUZXICOPMGKQM-UHFFFAOYSA-N 499.327 4.943 30 40 JJEB C#CCOc1cccc(CN2CCC[C@@H](c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)C2)c1 57774511 BGZXHOAAHIDILK-GOSISDBHSA-N 455.480 4.642 30 40 JJEB O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@@H](c2ccco2)/C1=C(\O)c1ccco1 102886084 NBBZVQGQFCJBHI-HVESIFNPSA-N 483.502 4.782 30 40 JJEB COC(=O)CC[C@@H](C)[C@H]1CC[C@@]23O[C@]24CC[C@H]2C[C@@H](OC(=O)OC)CC[C@]2(C)[C@H]4CC(=O)[C@]13C 118921847 JQFSLGMRUMUBID-LDTMXKPXSA-N 476.610 4.841 30 40 JJEB CCOC(=O)c1ccc(N=C2S/C(=C\c3cccn3-c3ccc(OC)cc3)C(=O)N2C)cc1 408955945 ZCEFVCJKUVRTKH-JUQJSGDGSA-N 461.543 4.896 30 40 JJEB CCOC(=O)[C@@H](C)n1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c2ccccc21 409294692 BGWNJKZHUZEZOZ-OAHLLOKOSA-N 495.377 4.682 30 40 JJEB COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 409401954 COJGXAZBIRGBAW-UHFFFAOYSA-N 479.290 4.625 30 40 JJEB COC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1 1834067 CPVQHCRYMVLZRE-ZHAPLBPPSA-N 493.976 4.693 30 40 JJEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1cccc([N+](=O)[O-])c1C 8424402 ZUZQAFHREUPEMD-HKOYGPOVSA-N 454.899 4.871 30 40 JJEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1OC 8451131 MMEWMWJJQRCRQN-UHFFFAOYSA-N 476.583 4.790 30 40 JJEB COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(c5ccccc5)CC4)o3)o2)cc1 8614945 ULRUDEVBXNRNHB-UHFFFAOYSA-N 456.502 4.720 30 40 JJEB Cc1ccsc1[C@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn21 9236327 ADRNINSUXPGYTK-GOSISDBHSA-N 453.549 4.871 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 9239919 AXNUAAJAABDUQA-XMMPIXPASA-N 458.514 4.576 30 40 JJEB Cn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nnc1-c1ccco1 9306138 AEPALNIXQMBLCK-CYBMUJFWSA-N 455.609 4.890 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9461658 BHUUWOFZWBPDDY-FQEVSTJZSA-N 499.317 4.546 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)Nc2cc(Cl)ccc2OC)nc2sc3c(c2c1=O)CCC3 9508720 WAEWWAJBXBOPEK-GFCCVEGCSA-N 476.023 4.914 30 40 JJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1nc(N)c2c(C)c(C)sc2n1 23956374 QHWCWYVMSRTZHL-UHFFFAOYSA-N 468.608 4.548 30 40 JJEB CCCCCCCCCCCCCCCCCCNc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 59365314 HQHQCEKUGWOYPS-RFRHCEIRSA-N 495.705 4.528 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102694025 UKVORGXONPFXMQ-AYWGPLOBSA-N 462.502 4.795 30 40 JJEB CN1CCN([C@H]2/C(=N/C34CC5CC(CC(C5)C3)C4)N(c3ccccc3)C(=O)C23CCCCC3)CC1 103580416 KGZYLFWYNHSOOO-CMDRPRLZSA-N 474.693 4.967 30 40 JJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(-c4ccccn4)n3)c2C#N)C1 408580171 AXBOBNPAXQKYMI-CYBMUJFWSA-N 452.609 4.682 30 40 JJEB CCOc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)cc1 408766296 BPFXLYXGGFYDIE-BRJLIKDPSA-N 460.317 4.991 30 40 JJEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC(=O)OCC 408780473 ZLNOKGUPBWNVMS-ABSINIAXSA-N 482.602 4.528 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl 408908885 DVAIUZFMBDJEOD-RQZCQDPDSA-N 491.396 4.566 30 40 JJEB C=CCOc1c(Br)cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1OCC 409076606 BBDYIMKLWGKORX-FMNVXAMXSA-N 484.437 4.793 30 40 JJEB CCCN1C(=O)/C(=C/c2ccc(OCC(=O)O)c(OC)c2)S/C1=N/c1ccc(Cl)cc1 409085181 WTDODFCDBPRPPX-QLIPUSLZSA-N 460.939 4.826 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccccc1F 409323251 MRJQCPRSQQRODO-UHFFFAOYSA-N 453.315 4.924 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O)c([N+](=O)[O-])c1 1531291667 YIDCOWZEPKIDEE-VQGIZBIESA-N 479.718 4.822 30 40 JJEB CCOC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])Sc1nnc(-c2ccccc2)n1-c1ccccc1 9008943 JLSZFUVJYJZLQC-HPNDGRJYSA-N 488.529 4.923 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)c1 9334185 BXNJAYFBHRMSPD-SBXHHDGASA-N 450.579 4.547 30 40 JJEB CCOc1cc(/C=C/C(=O)c2cc3ccccc3o2)cc(Br)c1OCC(=O)N(C)C 9493541 APDJBQREGVVJBT-MDZDMXLPSA-N 472.335 4.957 30 40 JJEB CCCCCCOc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(OC)c3)S2)cc1OC 12042396 KZPHPPSZAUNLQZ-OINMWHHXSA-N 469.607 4.827 30 40 JJEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(Cc1ccccc1)c1nc2c(C)cccc2s1 13108088 BUITZTMZZJPFRB-UHFFFAOYSA-N 456.571 4.948 30 40 JJEB CCOc1c(Br)cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1OC 13127341 GRHQYJJVKBMQNM-MDWZMJQESA-N 496.423 4.783 30 40 JJEB C=CCN(C(=S)Nc1ccc(C)cc1C)[C@@H]1CC(=O)N(c2ccc(OCCCC)cc2)C1=O 15931702 IRGNJVHIDUSBKH-HSZRJFAPSA-N 465.619 4.999 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 17044979 BLHDCBGYGHBCIM-RUZDIDTESA-N 488.540 4.666 30 40 JJEB N#Cc1ccsc1NC(=O)CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22094873 HVBLUQZPFGQAIM-UHFFFAOYSA-N 466.557 4.634 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC 26459113 KMQOZYFETNCONA-QHCPKHFHSA-N 481.476 4.613 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccccc2)cc1OC 35147210 FJSSKWKSUSWGJI-RFYAYMHSSA-N 469.537 4.924 30 40 JJEB CN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N/c1ccc(Cl)cc1 100263741 IGTLFUSSUQFTHK-JOJWKMGHSA-N 499.761 4.535 30 40 JJEB COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)ccc1OC(C)C 101140820 JNTPJNCSQPJISM-UHFFFAOYSA-N 457.530 4.686 30 40 JJEB biogenic CCCc1nn(-c2nc3ccccc3s2)c(O)c1/C(C)=N/c1cc(C(=O)OC)cc(C(=O)OC)c1 102644860 ZGFBEKRSHLWOHI-VULFUBBASA-N 492.557 4.854 30 40 JJEB O=C1[C@@H](Cc2ccccc2[N+](=O)[O-])S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 104477703 SXBWGYMLKQNTHA-ARGSHCIWSA-N 475.486 4.584 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1F 108948712 AVCFXIMSZRQUPS-ZDUSSCGKSA-N 491.951 4.618 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 408616815 CFXJPYHQTMQRDG-UHFFFAOYSA-N 486.977 4.747 30 40 JJEB COC(=O)c1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)S2)cc1 408813257 QLJLLYXGUPTIFS-ODLFYWEKSA-N 482.901 4.976 30 40 JJEB C=CCOc1c(I)cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1OC 408902835 RUGQQBZKOKHMCM-BOPFTXTBSA-N 474.298 4.671 30 40 JJEB Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)c1 408992428 RVUHTJMPPYAWHS-AQTBWJFISA-N 460.544 4.607 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc(OCC)c1OC 409165503 YVMDFSHAFWGNCZ-PXLXIMEGSA-N 496.585 4.896 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 1528843176 QUPKPKNDQPVKRJ-KEMAHDBSSA-N 497.378 4.968 30 40 JJEB CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1cccc(CC#N)c1 1671300775 IAQBUAILSQFRMU-QFIPXVFZSA-N 455.377 4.925 30 40 JJEB O=C1N/C(=N\N=C\c2ccccc2OC(F)F)S[C@@H]1Cc1ccc(SC(F)F)cc1 1452952 HCFKCVPPKKUMMP-BYXSLANXSA-N 457.474 4.767 30 40 JJEB CCCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2OC)C1=O 2152358 OWGRGYBQXUPGQQ-HOFKKMOUSA-N 489.616 4.840 30 40 JJEB biogenic CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccccc1F 9008568 UXZNRZLCHHZSNM-AYWGPLOBSA-N 450.510 4.726 30 40 JJEB CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 11851744 CFUMIBQDVDOYEW-VFLNYLIXSA-N 499.402 4.901 30 40 JJEB C[C@H](OC(=O)c1ccc(Cl)cc1NC(=O)c1cccs1)C(=O)NC1(C#N)CCCCC1 13075147 NJJHASAITSVELW-AWEZNQCLSA-N 459.955 4.542 30 40 JJEB COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2C(F)(F)F)cc(OC)c1OC 13568619 XUGONZBFCWQZJV-CZUORRHYSA-N 475.463 4.736 30 40 JJEB CC(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20135169 LYDIPOWJPDBUBB-AREMUKBSSA-N 488.584 4.857 30 40 JJEB Fc1ccc(COc2cccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)c2)cc1 59418332 ALIXGGDUTQDRPG-RDRPBHBLSA-N 499.550 4.616 30 40 JJEB O=C1CCCC2=C1[C@H](c1ccc(O)cc1)c1c(nc(SCc3ccccc3Cl)[nH]c1=O)N2 100888179 SNNBUENHCGBOGM-IBGZPJMESA-N 465.962 4.986 30 40 JJEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CC(=O)O)C(=O)O)C2=O)cc1 101162842 YKILIQBGTYHWNK-XIDKLXSXSA-N 465.593 4.555 30 40 JJEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)cc2OC)cc1 102882808 FRXDPWNHVPHFAB-AYWGPLOBSA-N 479.916 4.992 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1Cl 102891371 KWBXHZYPAARGDY-WOOAAIBNSA-N 459.285 4.925 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1F 170072036 ITESWKMVIBMRGM-HXUWFJFHSA-N 476.342 4.982 30 40 JJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 408750984 VAECJMHCJRRJHF-RMORIDSASA-N 457.830 4.585 30 40 JJEB CCOc1c(Br)cc(Br)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408895223 UHTRSTVCQLMEFN-QGMBQPNBSA-N 488.092 4.873 30 40 JJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)cc1OC 408914721 XHQDSAOYPSGESV-MDIFQPDJSA-N 454.548 4.650 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)S/C1=N\c1cccc(C(=O)O)c1 409061609 YIPZRBAXCUTZCL-CFPRZNBBSA-N 462.483 4.967 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc1OCC 409179189 KQRAPILFLBYIQU-PXLXIMEGSA-N 466.559 4.888 30 40 JJEB COc1cccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)c1 409290422 LSIWVTBEABVTNR-UHFFFAOYSA-N 465.351 4.766 30 40 JJEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1OCC(=O)OC 409299847 SIAVTAKIGUWCRY-UHFFFAOYSA-N 497.507 4.642 30 40 JJEB C#CCOc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409307290 UKADSEPPPQCOPU-UHFFFAOYSA-N 464.437 4.612 30 40 JJEB N#CCOc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531384023 BPOWQKTVGXZBCP-CVKSISIWSA-N 459.303 4.611 30 40 JJEB O=C(COc1ccccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)Nc1ccccc1 1531385849 ZCSMIGYXYKAYMX-NDZAJKAJSA-N 474.520 4.963 30 40 JJEB CCOC(=O)[C@H]1C(=O)C=C(Nc2sc3c(c2C#N)CCCC3)C[C@@H]1c1cccc(OC)c1 1080033 IYXTTZOYQDXORX-AUSIDOKSSA-N 450.560 4.739 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1 2069391 DNEVDCBKSVXMBS-LJQANCHMSA-N 478.383 4.721 30 40 JJEB N#Cc1ccccc1Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 2268882 XRTXMXCIFIAHBX-QRVIBDJDSA-N 480.911 4.881 30 40 JJEB C=CCn1c(SCC(=O)N2CCCc3ccccc32)nc2scc(-c3ccco3)c2c1=O 2633970 SSCWFVHGYLIUIX-UHFFFAOYSA-N 463.584 4.976 30 40 JJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1ccc(C(C)=O)cc1 8385387 GGHSYUGWVABHMQ-UOODYVSWSA-N 455.967 4.997 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(OC)cc1 8837001 IBJOILKZJPLLRE-NXLSWJSLSA-N 492.572 4.604 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1 9123664 SXMFUYUBLWCQDY-CJJGVWJISA-N 492.616 4.804 30 40 JJEB O=C1/C(=C/c2ccccc2)Oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc21 9419551 UHMCFLWMTXYPNI-NDENLUEZSA-N 457.301 4.833 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@]2(NC(=O)c1ccccc1F)C(F)(F)F 9463831 GEAHRHCWKYNWNF-DEOSSOPVSA-N 474.454 4.542 30 40 JJEB CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Cl)c(Cl)c1 9851564 WNNKFGJGKORMPA-GFDWPABASA-N 466.346 4.672 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)n(-c2cccc(F)c2)c1C 9868040 ORKPPHAYQPOFOH-UHFFFAOYSA-N 487.564 4.824 30 40 JJEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 11612179 GKIBEXFIHHVNMK-UHFFFAOYSA-N 457.552 4.564 30 40 JJEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1ccc(Oc2ccccc2)cc1 12561210 MFFLBNIYCUZXHT-UHFFFAOYSA-N 463.559 4.982 30 40 JJEB CCN(Cc1cccc(F)c1)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1 12819496 YYLXJYQAVFZPED-UHFFFAOYSA-N 472.545 4.537 30 40 JJEB CC(C)CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)cc1 22607031 BIFBDHOCMJONIK-QFIPXVFZSA-N 462.594 4.750 30 40 JJEB O=C1N/C(=N\c2cccc(C(F)(F)F)c2)S/C1=C/c1ccc(I)o1 33293500 YXDNSHHMNDBHCS-YRNVUSSQSA-N 464.206 4.795 30 40 JJEB COC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Br 59105854 NMTCIWUNVOYSRT-OVCLIPMQSA-N 499.745 4.685 30 40 JJEB C/C(NCCc1ccccc1)=C1/C(=O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccc1 100243045 JGYMWUOTABSYRX-QJRULXJOSA-N 463.581 4.969 30 40 JJEB Cc1nn(-c2ccccc2)c2nc(Cl)c(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)cc12 102941448 CVUGWEBIKNFWJM-JFLMPSFJSA-N 456.937 4.931 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCc1ccccc1F 408695773 YZQKLEBRFQKUDX-PXLXIMEGSA-N 492.547 4.936 30 40 JJEB O=C(O)c1cccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)c1 409096612 KNBRKEZQZDBVHN-XEFHAZNFSA-N 473.554 4.959 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OCC)cc2)cc1 8779882 ASTCJWOMLHVLMP-DEOSSOPVSA-N 458.514 4.658 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)c(C)c1 9994516 BQOSDPNSDBTPCR-VWLOTQADSA-N 470.525 4.742 30 40 JJEB C=CCOc1ccc(/C=C2/C(=O)N(c3cc(OCC)ccc3OCC)C(=O)N=C2O)cc1OCC 59104766 SMVUSEXBROGNGS-XMHGGMMESA-N 480.517 4.954 30 40 JJEB COc1cc(OC)c([N+](=O)[O-])cc1/C=C1\S/C(=N/c2cccc(Cl)c2Cl)NC1=O 59566663 PLILLQSDPGGAOG-CHHVJCJISA-N 454.291 4.810 30 40 JJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1 102368731 NQHDHQZLEKRHPR-AYWGPLOBSA-N 479.964 4.836 30 40 JJEB Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1C 408816003 ILWSVSJKJZCINN-AFUMVMLFSA-N 474.520 4.845 30 40 JJEB CCOc1ccc(N=C2S/C(=C\c3ccc(O[C@H](C)C(=O)O)c(OC)c3)C(=O)N2CC)cc1 409012005 IJHSCVCXWOQRQR-AHTBGLLYSA-N 470.547 4.570 30 40 JJEB C=CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC 409067960 RQXUHWCYABDDRE-UHFFFAOYSA-N 485.964 4.802 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)ccc1OCc1ccccc1Cl 409344918 JOIUTYKVJPBCRV-UHFFFAOYSA-N 484.737 4.979 30 40 JJEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCc1ccc(C)cc1 409357842 KGTMVDPZJOZPRD-UHFFFAOYSA-N 469.541 4.999 30 40 JJEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)ccc1OCC#N 409366927 XPLZVKZJBKHHSU-JAIQZWGSSA-N 485.949 4.625 30 40 JJEB O=C1C[C@@H](c2cc(F)c(F)c(F)c2)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1 575443076 FEDYOBAEGWLQOW-SJTXTDJHSA-N 480.394 4.932 30 40 JJEB C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC#N 1531351164 NAQBFCLUYONHJW-JFLMPSFJSA-N 495.377 4.633 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)nnc1-c1ccncc1 3490802 QABVKHPDBCTLTI-UHFFFAOYSA-N 487.585 4.696 30 40 JJEB N/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1cccc(Cn2cnc(Cl)c2Cl)c1 4285941 YHLCNYRMKDBTGS-UHFFFAOYSA-N 457.239 4.734 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O 9235799 CVOGHHDOBIADRR-HXUWFJFHSA-N 468.506 4.786 30 40 JJEB C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC(C(=O)Nc2ccccc2)CC1 9605671 VJIQUTKPYOJNMW-KRWDZBQOSA-N 450.608 4.566 30 40 JJEB Cc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2)cc1 12017256 RGHRGTBKBUTSJT-SGNDLWITSA-N 469.566 4.858 30 40 JJEB CCOc1ccccc1NC(=S)/N=C(\NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 14730362 GRXAJSNDMWMQOH-UHFFFAOYSA-N 487.633 4.971 30 40 JJEB Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 20057795 YRHDHUUDRWBNGQ-DEOSSOPVSA-N 450.579 4.621 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 20263464 VAQGSFBFVXBOJR-XMMPIXPASA-N 462.590 4.689 30 40 JJEB CCCCCCCCCCCC(=O)NS(=O)(=O)c1ccc(/N=N/N2CCOCC2)cc1 100543836 LDCSAJAGJNUQED-WJTDDFOZSA-N 452.621 4.743 30 40 JJEB COc1ccc(CCNC2=C(C(=O)Nc3ccccc3)C(=O)C[C@H](c3ccccc3)C2)cc1OC 100937712 DBTUDDFKJNGWDX-JOCHJYFZSA-N 470.569 4.875 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccc(F)cc2)cc1 103854547 JYUWYXGQLDPIGI-AYWGPLOBSA-N 475.472 4.637 30 40 JJEB O=C(COc1ccc(/C=N\NC(=S)Nc2ccccc2)cc1Cl)Nc1ccccc1F 107706970 JUJCRIAMQICHCC-MXAYSNPKSA-N 456.930 4.817 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCc1nc(O)c2ccccc2n1 408596195 QEPGATUGMNZWSW-UHFFFAOYSA-N 463.563 4.691 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)cc1 408627901 RGRKHSWRWFWWHL-UHFFFAOYSA-N 486.977 4.747 30 40 JJEB COc1c(/C=C2\SC(=Nc3cc(C)ccc3C)NC2=O)cc(Br)cc1[N+](=O)[O-] 408721145 LFRNYHFRWWQMEP-PXNMLYILSA-N 462.325 4.874 30 40 JJEB C#CCOc1c(I)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OC 408820051 SUNQBPHJYFLELF-ATVHPVEESA-N 491.306 4.553 30 40 JJEB Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccc(C#N)cc1 409070686 GJULEGMOQJCXEG-WOJGMQOQSA-N 479.323 4.939 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1OCC 409156452 FWBXPLDWMOZSSY-DEDYPNTBSA-N 472.950 4.979 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409346500 OPTHWGOKQSTGDH-MRXNPFEDSA-N 469.998 4.648 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC#N 1531263077 KEWPOPQTJSPDDK-NXYZXBHKSA-N 482.382 4.523 30 40 JJEB C=CCOc1ccc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531350847 BICSEYOUFWAQRP-ZVHZXABRSA-N 485.338 4.857 30 40 JJEB COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1096228 SXCSQKIGXKFZGD-UHFFFAOYSA-N 483.977 4.557 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(C)s1 4766236 RZTXYKIQRPAKGN-MHALITNNSA-N 471.619 4.936 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(C)cc1 8739497 MKWFMWDHKSFRCG-NXLSWJSLSA-N 450.579 4.546 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 8973222 QNXYKNOWKPKHJX-NRFANRHFSA-N 487.493 4.996 30 40 JJEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 9272996 DCMUZGKCDJJKJH-JOCHJYFZSA-N 491.887 4.990 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(Cl)c3)[C@H]2c2ccccc2)nc1C 9302087 WQYLSTSZJDQBMX-GOSISDBHSA-N 498.944 4.683 30 40 JJEB CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1 9312544 BPYCVHIWZUJMFO-AVRWGWEMSA-N 479.573 4.804 30 40 JJEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)cc1 12529144 PKXIGVCWDWUKMH-DHRITJCHSA-N 494.451 4.869 30 40 JJEB O=C(O)c1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(F)cc3)sc2c1 13194923 RQMAXKRPJOYVLK-SFHVURJKSA-N 480.498 4.978 30 40 JJEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 13570602 XUOCSQCGZNHWAW-QFIPXVFZSA-N 497.334 4.938 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCCOc3cccc(OC)c3)c(OC)c2)SC1=S 13894991 QQAQYJBRKCRZSS-STZFKDTASA-N 457.573 4.549 30 40 JJEB COc1ccc2[nH]cc(CCN/C(=N\C(=S)Nc3ccc(C)cc3)Nc3nc(C)cc(C)n3)c2c1 14729821 LIXZKLQWOOJAMU-UHFFFAOYSA-N 487.633 4.889 30 40 JJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccccn1)n1nc(SCc3cccnc3)nc1N2 18199834 IFBNHMZDJHEYSW-AOMKIAJQSA-N 472.599 4.838 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20229019 RRMUOFGGSNJBBP-VWLOTQADSA-N 480.605 4.794 30 40 JJEB C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 33655486 KITLVTRBKFQORQ-CQSZACIVSA-N 457.943 4.809 30 40 JJEB C/C(=C/C(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1)C(=O)O 37018971 RZIAHXLZDAAWFL-LANAQNJFSA-N 483.615 4.833 30 40 JJEB Cc1ccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)c(Br)c1 97951002 OTNPQCSQKQRMTD-LBPRGKRZSA-N 460.090 4.891 30 40 JJEB Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCc4ccccc4C#N)cc3)C2=O)cc1Cl 408989273 TYAFWUKZWUJPAH-UUYOSTAYSA-N 471.900 4.766 30 40 JJEB C=CCOc1ccc(Cl)cc1C1C2=C(CCCC2=O)N(CCC(=O)O)C2=C1C(=O)CCC2 409064567 HMQBORFRIAEPSN-UHFFFAOYSA-N 455.938 4.793 30 40 JJEB COc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409306057 OWBNOCZJLYWLCK-UHFFFAOYSA-N 493.745 4.909 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409353099 GQPOBWNTDNVLEZ-HSZRJFAPSA-N 493.633 4.639 30 40 JJEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(OCc4ccccc4F)cc3)c2C)C(=O)NC1=S 681142 WEQZBMOFCZZVNQ-HAHDFKILSA-N 489.572 4.625 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(Cl)c1 863520 DTPAUDXAPKTXCT-MZNJEOGPSA-N 467.949 4.892 30 40 JJEB C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1 2137156 XNBWUGGHXKMWMS-SFQUDFHCSA-N 491.638 4.729 30 40 JJEB Cc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21 2417894 CYIMDWDVSABUCW-MZJWZYIUSA-N 475.961 4.844 30 40 JJEB CCSC(=S)SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 8789148 DCORKRHWPIQKNU-ZJUZSDNKSA-N 482.733 4.561 30 40 JJEB biogenic CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 9235175 BQCNDKIQNHQEDO-HOGKFDNTSA-N 456.970 4.501 30 40 JJEB CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1 9312547 BPYCVHIWZUJMFO-CJAUYULYSA-N 479.573 4.804 30 40 JJEB Cc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccccc3C)C(=O)N2C2CCCCC2)cc1 16662870 UCKINWFHQPBMSA-SIHNDCSESA-N 499.658 4.654 30 40 JJEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)c1C 102543618 YJDCMDDSTRZPCB-UVDRRRQGSA-N 487.556 4.558 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102863587 WXHSNDWJZWKQII-IIHDFJPDSA-N 455.510 4.641 30 40 JJEB CCCOc1c(I)cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OC 408529321 HHKWUZSWEJAQJJ-ATVHPVEESA-N 494.354 4.980 30 40 JJEB CCOc1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)ccc1OC(C)C 408895485 HVPCXZWMADJUFQ-UHFFFAOYSA-N 453.579 4.932 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409132108 LFPLAGFXBDSNCZ-PXLXIMEGSA-N 498.557 4.984 30 40 JJEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)ccc1OCC(N)=O 409217767 BHWSFXCDVNVFQF-UHFFFAOYSA-N 494.632 4.655 30 40 JJEB COc1cc(N(C)C)ccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409284767 UYEMYMHCBVCSON-UHFFFAOYSA-N 468.513 4.775 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(OC)cc1 409325906 CPVCUQCWYPTMRK-UHFFFAOYSA-N 465.351 4.793 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409341598 DVPFFJNQLCFKEM-JOCHJYFZSA-N 481.597 4.770 30 40 JJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409405315 TYHQKVWRSWOBQS-QGZVFWFLSA-N 475.932 4.930 30 40 JJEB N#Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccccc2)cc1 887878 OUSBAMSOFOGCCM-UHFFFAOYSA-N 459.506 4.588 30 40 JJEB COc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)C[C@H](c3ccccc3)CC4)C2=O)cc1 1009878 XXGKMGOFSRDVMS-KOSHJBKYSA-N 469.566 4.659 30 40 JJEB CCOC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F 2050078 SZVDQYQOEDZSCB-FQEVSTJZSA-N 485.915 4.816 30 40 JJEB biogenic CCCOc1c(I)cc(/C=N/NCc2ccccc2Cl)cc1OC 8811881 DAHMAKZGDWRZNX-SRZZPIQSSA-N 458.727 4.866 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1Cl 8838000 WHXNDRSNVBAHCA-OAQYLSRUSA-N 477.388 4.922 30 40 JJEB COc1cc(/C=C2/S/C(=N/c3cccc(C)c3)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 13880943 RNWQGCMSXDOBAN-UDWIEESQSA-N 462.487 4.991 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(Br)cc2)cc1 16732451 IQXGNPNFNUZMQX-RBBKRZOGSA-N 498.373 4.771 30 40 JJEB O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1nc(-c2ccc(F)cc2)cs1 17249116 VLTWQAGZANGYPC-UHFFFAOYSA-O 453.950 4.944 30 40 JJEB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N 36784844 SGXKSGOYTQDRTI-UHFFFAOYSA-N 481.525 4.923 30 40 JJEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCOC)cc1 104218922 ZIXYYUQYZIEQAA-SBXHHDGASA-N 451.563 4.660 30 40 JJEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C1=O 409048739 SYPYSPKBEHEPAB-WOJGMQOQSA-N 473.304 4.606 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 409360231 ZEVDPDSDAMAUMG-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB CC[C@H](C)c1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1 409386305 MKRJNMKVLGBNIV-STPJHCLOSA-N 459.384 4.951 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC)cc1OC 1531258997 RHUQCFAOPUYCAV-LFWZTCNZSA-N 474.355 4.581 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 781342 JGMJONOJAJJJIT-VOIUYBSRSA-N 453.560 4.690 30 40 JJEB CCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F 2280144 HSMXLNYOJPOUPI-NRFANRHFSA-N 483.487 4.691 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3Oc3ccccc3)nnc12 3338315 BGWCHNBFTQIAEM-UHFFFAOYSA-N 483.553 4.753 30 40 JJEB CCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 4065205 AKWPVUAJACVOBV-IBVKSMDESA-N 461.558 4.637 30 40 JJEB COC(=O)[C@H](/C=N/OCc1ccc(Cl)cc1Cl)NC(=O)c1ccc(Cl)cc1Cl 8925766 BEXIFVOBLOCMIJ-KSVWHXBKSA-N 464.132 4.774 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc(OC(C)C)cc1 9177493 VFURHKQBCIPSEH-HOGKFDNTSA-N 456.608 4.689 30 40 JJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(Cl)cc2)s1 9540879 MSCSBPIMAHXJBR-NSPYISDASA-N 467.934 4.606 30 40 JJEB N#Cc1ccsc1NC(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1 12537220 VJFQZFFARZQMRV-UHFFFAOYSA-N 496.614 4.637 30 40 JJEB COc1ccc([C@H](C#N)N2CCN(C(=O)CSc3c(Cl)cccc3Cl)CC2)cc1 12926922 LOGACLJQZIIPEE-IBGZPJMESA-N 450.391 4.503 30 40 JJEB CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc1Cl 14008732 BDMGQFPPSDAIFY-LICLKQGHSA-N 481.357 4.836 30 40 JJEB C=C(C)CNC(=S)Nc1ccc(-c2nc3cc(NC(=S)NCC(=C)C)ccc3[nH]2)cc1 20835397 LBIMICATXXLWLH-UHFFFAOYSA-N 450.637 4.955 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 34828192 QDWMAJNUOBKZDC-GOSISDBHSA-N 463.607 4.557 30 40 JJEB CCc1nn2c(/C=N/NC(=S)NCc3ccccc3)c(-c3ccc(Cl)cc3)nc2s1 41074155 WXOLADDNNWMLEF-ZMOGYAJESA-N 455.012 4.672 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102513296 VYASGSHPROKQEV-YDJIHCHBSA-N 464.474 4.972 30 40 JJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1 102648412 FLQMPLTZZOWLRH-KXCNXCNDSA-N 476.617 4.726 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccc(F)cc1 409064172 CEPSKPSZJWLWCH-HZHRSRAPSA-N 486.499 4.808 30 40 JJEB COc1ccc(-n2c(C)cc(/C=N\Nc3nc(=Nc4ccccc4)nc(N4CCCCC4)[nH]3)c2C)cc1 409208581 CXGFFXBJAKXQBC-CEUNXORHSA-N 496.619 4.890 30 40 JJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cc(Cl)ccc3O)C[C@H]1C)C2=O 604405376 ZRLYAFUOSGBWHH-STFLBKPXSA-N 464.301 4.635 30 40 JJEB biogenic COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@H](c3ccncc3)CC(=O)O4)C1=O)cn2C 1081801721 RLMTWHHEZAKNKK-BLXMRYOQSA-N 452.466 4.639 30 40 JJEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC#N 1531205232 FSDDURRMYSYLBL-WGARJPEWSA-N 483.366 4.640 30 40 JJEB C#CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CCC(=O)O)C2=C1C(=O)CC(C)(C)C2 2115508 YBSXWSVMYSNREW-UHFFFAOYSA-N 475.585 4.859 30 40 JJEB Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3C)c3nc4ccccc4nc23)c1 2417365 UXQPYPLVFJZLSN-RWPZCVJISA-N 469.570 4.807 30 40 JJEB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N 3294382 VNYIVCDXKUOIJL-UHFFFAOYSA-N 462.527 4.871 30 40 JJEB Cc1nnc(SCC(=O)NCc2ccc(Cl)cc2Cl)n1/N=C/c1ccc(Cl)cc1 3296559 TWJROVRVWINECL-PGGKNCGUSA-N 468.797 4.837 30 40 JJEB CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1c(OC)cc(OC)cc1OC 12660569 ZUBOGCANWMJNOM-HFBBZEQVSA-N 463.506 4.647 30 40 JJEB COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2cccc(C#Cc3cccs3)c2)C(C)C)c1 12776795 FBNYSAAYVSDNHH-DEOSSOPVSA-N 462.571 4.558 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccncc1 13164502 QSPNYMKIPFTMKK-OAHLLOKOSA-N 464.620 4.847 30 40 JJEB O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C2/CCCCc3ccccc32)c([N+](=O)[O-])c1 14358871 NETYSOBLXXUSEK-QQTULTPQSA-N 494.529 4.636 30 40 JJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1cccc(Cl)c1 20309119 HHCUJNBRZDYWRR-QFIPXVFZSA-N 464.949 4.729 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Cl)c1 20328921 BVTUIGDQNZQGIN-MZNJEOGPSA-N 483.008 4.974 30 40 JJEB N#CCSc1ccccc1NC(=O)COc1ccc(Br)cc1Br 22139530 ROWJPXKEZCVRAW-UHFFFAOYSA-N 456.159 4.845 30 40 JJEB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)[C@H](C#N)c3nc4ccccc4s3)c2)cc1 32682245 DOHLYYVRVADXBU-FQEVSTJZSA-N 477.567 4.986 30 40 JJEB Cc1cc(S[C@H](C)C(=O)NC[C@H](c2ccccc2)N(C)C)n2c(nc3ccccc32)c1C#N 32904869 JNFRDHNLMJACCA-WZONZLPQSA-N 457.603 4.567 30 40 JJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 40978240 DVQOEMDXEKBDER-UHFFFAOYSA-N 452.580 4.708 30 40 JJEB CCCCCCCCOc1ccc(/C=c2\sc3nc(-c4cccnc4)nn3c2=O)cc1OC 100870976 IHOWECNWQVNHCX-JWGURIENSA-N 464.591 4.509 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccccn2)cc1 102732698 ZDVRBWICCFNGOK-NXLSWJSLSA-N 458.514 4.894 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc1OC 106766612 OZHHMDAOICWYLJ-RGEXLXHISA-N 488.359 4.585 30 40 JJEB CCNC(=S)N/N=C/c1cc(OCC)c(OCc2ccc(Cl)cc2)cc1Br 107956190 KGTBUPFBGPIAGT-FOKLQQMPSA-N 470.820 4.898 30 40 JJEB CCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc(F)cc1 408965628 WNWMZINEDCVXPF-RVROMCMOSA-N 468.291 4.760 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Cl)cc(Cl)c2OC)C1=O 409050909 CWEUJJXLAMDTCE-YBEGLDIGSA-N 478.353 4.864 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(I)c1OC 409211361 MYHHUBXIFVLJCZ-JSDDMWTDSA-N 488.391 4.788 30 40 JJEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 409360190 MBOSCMJFBAZNIE-UHFFFAOYSA-N 486.594 4.554 30 40 JJEB C/C=C1/C[N@@+]2(CC(=O)c3ccc4c(c3)OCCO4)CC[C@@]34C(=Nc5ccccc53)/C(=C/O)[C@H]1C[C@@H]42 524731902 OMXDADHFYOVLDC-AYQZPJPFSA-O 469.561 4.675 30 40 JJEB biogenic CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C(C)C(=O)[C@]3(O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3C=C1C)C2(C)C 958322892 WTURHHSEHGCTBS-ADSJHQDVSA-N 480.601 4.668 30 40 JJEB biogenic,in-vitro C=CCSc1nnc2c(n1)O[C@H](c1ccc(OCC)c(OC)c1)N(C(C)=O)c1ccccc1-2 2113923 TXDHEZSMGNAMFC-HSZRJFAPSA-N 464.547 4.668 30 40 JJEB COc1cc(OC)nc(Oc2ccccc2C(=O)ON=C(c2ccccc2)c2ccccc2)n1 2122553 SINULTCNXUQHFH-UHFFFAOYSA-N 455.470 4.896 30 40 JJEB COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccccc2)cc1OC 2430728 AEGVFCVCBGNZBC-XMMPIXPASA-N 496.567 4.900 30 40 JJEB C#Cc1cccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4cccc(C#C)c4)C5=O)cc3C2=O)c1 3020628 HJHUXKVKLRTGHH-UHFFFAOYSA-N 492.490 4.917 30 40 JJEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1c1cc(C)on1 8996344 UGIBYNHNYLUFAH-LJQANCHMSA-N 469.291 4.537 30 40 JJEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 9235310 HAQHJCZGZIJMGK-FQEVSTJZSA-N 468.506 4.699 30 40 JJEB C=CCn1c(C)cc(C(=O)CSc2nnc3n(-c4cccc(OC)c4)c(=O)c4ccccc4n23)c1C 9495092 BUVMOMXEUJEVSB-UHFFFAOYSA-N 499.596 4.621 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nnc1-c1ccc(OC)cc1 9588874 XLWDCWWYLKIKKE-UHFFFAOYSA-N 474.590 4.673 30 40 JJEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccc([N+](=O)[O-])cc1Br 12275758 WDRFAFYKLMVJBJ-QJOMJCCJSA-N 485.323 4.671 30 40 JJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2CN2C[C@@H](C)C[C@@H](C)C2)C1=O 13680686 IRLHZHXSGBQTOF-BHJNQLFSSA-N 453.535 4.512 30 40 JJEB biogenic CC1=NN(c2nc(C(C)(C)C)cs2)C(=O)/C1=N/Nc1c(Cl)cc([N+](=O)[O-])cc1Cl 100006098 FNEHUJFONNUUGX-FYJGNVAPSA-N 455.327 4.846 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1 102525825 MEMNWOWTJRCJCZ-AYWGPLOBSA-N 479.964 4.837 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 102882944 IQDRTXFQNFNXNS-MRJHHRETSA-N 471.395 4.521 30 40 JJEB Cc1ccc(C(=O)O)cc1N=C1S/C(=C\c2cccn2-c2ccc(N(C)C)cc2)C(=O)N1C 408960698 NYWJVCUVQINNCO-JXJWTFEASA-N 460.559 4.784 30 40 JJEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C1=O 409095680 IBNZVJPWWYMUHC-CPNJWEJPSA-N 472.950 4.979 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409344069 JQYRZTYYSCMHOG-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB C=CCNC(=O)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 2712957 XQFSICHHDYPJTP-HKWRFOASSA-N 451.320 4.782 30 40 JJEB Cc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1-n1c(N)c(C#N)c2nc3ccccc3nc21 3300024 ZGMWWTZPJJAASW-UHFFFAOYSA-N 488.960 4.790 30 40 JJEB COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 6015651 CMIMDTTZXYBKNC-BVZFJXPGSA-N 455.514 4.684 30 40 JJEB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)C(=O)NC1(C#N)CCCCC1 8952978 NJUNGPKCDRRBBQ-MRXNPFEDSA-N 498.555 4.810 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@@H]1c1ccc(C)cc1 20309949 NJKCNCMIZKQTDM-DEOSSOPVSA-N 450.579 4.628 30 40 JJEB COc1cc([C@@H]2C(C(=O)C3CC3)=C(O)C(=O)N2c2ccc(OC(F)F)cc2)ccc1OC(F)F 62621077 RCEFRQKQPQOLMC-GOSISDBHSA-N 481.398 4.777 30 40 JJEB Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2cc(Br)ccc2OCC(=O)O)S1 96835981 IEWBMMMPMJZBRQ-LZYBPNLTSA-N 481.755 4.766 30 40 JJEB CN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/c1ccc(N2CCOCC2)cc1 101632468 HKBJONATVJWEJU-QUUARBKMSA-N 458.381 4.520 30 40 JJEB C=CCOc1cccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1 408606526 KOTUWJBEXIDSPS-UHFFFAOYSA-N 450.560 4.778 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 408614238 ABYHFMUWWZLPOL-UHFFFAOYSA-N 450.560 4.702 30 40 JJEB CCOc1cc(/C=N/Nc2nc3ccccc3n2CC)cc(I)c1OCC 408692761 UOYQWUNLZGSIQA-LPYMAVHISA-N 478.334 4.904 30 40 JJEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OCC(=O)OCC 408784367 QQBJQEUJTHYDNK-ZIPXEUHISA-N 496.629 4.918 30 40 JJEB Cc1ccc(NC(=O)COc2cccc(/C=N\NS(=O)(=O)c3ccc4ccccc4c3)c2)cc1C 409018601 XHZCFBWANPKBSX-QRQIAZFYSA-N 487.581 4.787 30 40 JJEB O=C(O)c1cccc(COc2c(Cl)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2Cl)c1 409351558 UFMSUMCIWTVNLQ-UHFFFAOYSA-N 484.295 4.568 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 409353504 MEPFTCKUOBEUSU-UHFFFAOYSA-N 497.577 4.698 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc1OC 409363946 VCAVSFNTBUVJST-FYJGNVAPSA-N 452.532 4.552 30 40 JJEB N#CCn1c(CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)nc2ccccc2c1=O 9119782 AUOOYYJKROEVIH-UHFFFAOYSA-N 483.597 4.813 30 40 JJEB CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)cc1)CC2 9562015 OWGCARWTIKAZAM-SDXDJHTJSA-N 459.933 4.904 30 40 JJEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCC)c(OCC)c3)C(=O)N2C)cc1 13686135 ARRUPROUUGMPON-AULJNTNUSA-N 454.548 4.895 30 40 JJEB COc1ccc(/C=N/Nc2ncnc3scc(-c4ccccc4)c23)cc1CN1CCOCC1 13806492 FQXJWMXTSGBXJD-CCVNUDIWSA-N 459.575 4.645 30 40 JJEB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)COc4ccc(C#N)cc4)cc3)sc2c1 15911686 DTEKGHXDUMQOHZ-UHFFFAOYSA-N 457.511 4.704 30 40 JJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3ccc(Br)cc3)cc1)[C@H]1C=C[C@H]2CC1 100237049 JKILTKOIBGOAGQ-OAUYOWIPSA-N 465.347 4.559 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(Oc2ccccc2)c1 102803822 AQBKDABPQPTVNR-IUKMQXEJSA-N 473.525 4.864 30 40 JJEB C=CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC 409069042 VPCZUAJVAXGQNU-UHFFFAOYSA-N 491.584 4.877 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)O)c2ccccc12 409323977 QMPLGBADKMIVEH-HNNXBMFYSA-N 495.377 4.984 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409340804 BBIBSVMKMPNZBL-NRFANRHFSA-N 484.025 4.975 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409349339 PYQFLJCAURMNAY-QHCPKHFHSA-N 477.634 4.939 30 40 JJEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(Br)c(Cl)c1 409355059 BGWIOXSVAUFZPZ-UHFFFAOYSA-N 471.742 4.808 30 40 JJEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccccc1Cl 409363818 UORUFKWPEZKGCY-UHFFFAOYSA-N 475.932 4.954 30 40 JJEB COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)n12 928527 NTUGRBCODLLURK-CYBMUJFWSA-N 477.615 4.988 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(C)cc1 1461058 WWJIIHREWRSDRZ-YJGRUCBDSA-N 465.590 4.874 30 40 JJEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)cc2OC)C3=O)cc1 2102972 VQXYBGNWJDCMLD-ROTLSHHCSA-N 476.481 4.694 30 40 JJEB biogenic COc1ccc(Nc2oc(/C=C3/SC(=S)N(Cc4ccc(F)cc4)C3=O)nc2C#N)cc1 2440836 JUNQQBVEPMPFLN-VCHYOVAHSA-N 466.519 4.839 30 40 JJEB O=C(/N=C1\S/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)N1c1ccccc1)c1ccccc1 8400327 OVSPOGZVVSMKBD-HURQXZJTSA-N 469.566 4.841 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)C)cc1 9184863 OBDGZVFAWAJKCN-NPJIAGGLSA-N 464.606 4.972 30 40 JJEB C=CCNc1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)s1 11527432 MPFAPUVEMVSZLM-INIZCTEOSA-N 459.984 4.852 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccco2)cc1 15919819 RWMLRWVNMBDSRS-XMMPIXPASA-N 456.498 4.981 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc(F)c2)cc1Cl 16733429 HVOXAUJBQWFLQU-JOCHJYFZSA-N 474.960 4.798 30 40 JJEB COc1ccc(N2C(=O)/C(=N/Nc3ccc(Cl)cc3)C(=O)N(c3ccc(C)cc3)C2=S)cc1 16982054 BSODCYLLIMSXJG-SZXQPVLSSA-N 478.961 4.790 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 20280640 QZJQIFAXCQPRAN-DEOSSOPVSA-N 484.568 4.543 30 40 JJEB O=S(=O)(N/N=C\c1cn(Cc2c(F)cccc2Cl)nc1-c1ccccc1)c1ccccc1 20568706 ODFBTAHHYZGXAR-WGARJPEWSA-N 468.941 4.703 30 40 JJEB C=CCn1c(SCC(=O)Nc2sccc2C#N)nc2scc(-c3ccc(C)o3)c2c1=O 35586332 KNXQRCGGBKTWBK-UHFFFAOYSA-N 468.585 4.876 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(Br)c2)S/C1=N/c1ccc(F)cc1 101730086 VQTHWKMMKAGKQH-MDRWVBAWSA-N 479.327 4.676 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccnc3)sc2c1 102871951 TUUHDGFUCYALJF-HPASZNQBSA-N 499.548 4.650 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(CC)cc2)cc1C 103143769 QNLMBIMWTXPWOS-NXLSWJSLSA-N 451.563 4.804 30 40 JJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2ccc(Cl)cc2)cc1 226001236 CXTIFKUWJGNKJR-UHFFFAOYSA-N 467.978 4.544 30 40 JJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2cccc(Cl)c2)cc1 226067795 VSZPAANXLITAFE-UHFFFAOYSA-N 467.978 4.544 30 40 JJEB COC(=O)c1ccc(N=C2S/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)C(=O)N2C)cc1 408962122 QDFOSDKVCPFHPA-HPHYVGLOSA-N 476.510 4.974 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1Cl 409050131 ZEQPWBVUQJOLNY-MHWRWJLKSA-N 461.301 4.623 30 40 JJEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC 409295199 NPTARGFNDUTPBW-UHFFFAOYSA-N 470.367 4.739 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409357957 KUMFEGDBUHRXIW-QHCPKHFHSA-N 493.633 4.639 30 40 JJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)O 409405787 VKRZNSOPVDOWAX-INIZCTEOSA-N 491.931 4.850 30 40 JJEB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccc(C#N)cc4)cc3)no2)cc1 585152244 FWKSDZQZPFAMOG-UHFFFAOYSA-N 472.526 4.599 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COCC(F)(F)F)c1 996589 ITJDMBPINCUSAJ-FQEVSTJZSA-N 467.484 4.551 30 40 JJEB CC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C)cc3)N(Cc3ccccn3)C2=O)cc1 3298429 IBVISWFXMBSHKI-XMQMNSMNSA-N 472.570 4.753 30 40 JJEB COc1cc2c(cc1OC)C1=CC(C(F)(F)F)=C/C(=C3\C=C([N+](=O)[O-])C=CC3=O)N1C(C)(C)C2 3771098 KSVHQBIKCUNEEK-ZPHPHTNESA-N 474.435 4.737 30 40 JJEB CC(C)CCNC(=O)c1c(N)n(/N=C/c2cccc(Br)c2)c2nc3ccccc3nc12 8871181 GPPQQMRDXMMNBB-UVHMKAGCSA-N 479.382 4.587 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 9065632 HKSCNDYSFWTSLI-DEOSSOPVSA-N 473.573 4.858 30 40 JJEB C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCc4cc(OC)c(OC)cc4C3)c(=O)oc2c1 12899518 TZNONSDIVXXNKL-UHFFFAOYSA-N 477.557 4.591 30 40 JJEB biogenic COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccccn2)OCO4)cc1OC 18199765 WBXXCWNZHUWSBS-QMTYFTJSSA-N 456.498 4.786 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 24080848 YGYGFPVHJVYVFX-XMMPIXPASA-N 464.606 4.831 30 40 JJEB C=CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1OC 59135261 CJYMQLVNJKARDZ-OQLLNIDSSA-N 475.270 4.668 30 40 JJEB OC(C/C=N/N=C/CC(O)(C(F)(F)Cl)C(F)(F)Cl)(C(F)(F)Cl)C(F)(F)Cl 73332511 WZVCDNUTHWTVSU-GBKOTFCMSA-N 481.982 4.612 30 40 JJEB CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100973927 TYNNRICQVHETRS-RXBBGTROSA-N 457.964 4.569 30 40 JJEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(F)cc1 101101293 OHJGTPPZJWZUFE-NHFXJNLRSA-N 467.294 4.605 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)cc1 101287815 VFNHVTUZGUHSHM-AYWGPLOBSA-N 477.948 4.613 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cccc(OC)c1 102882976 HCEMHEYMJPHYTM-NXLSWJSLSA-N 462.546 4.595 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O 409043030 PEROCEAOCSODTF-WOJGMQOQSA-N 458.879 4.505 30 40 JJEB CCOc1cc(Br)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OCC 409048826 XKSUNNTWVHRHDL-FINSYCMTSA-N 455.168 4.960 30 40 JJEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(I)cc1 409286526 YWLCGEBDXYYPSY-UHFFFAOYSA-N 457.315 4.931 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)c(Br)c1 409312631 FXOPPDKLBNIIPN-UHFFFAOYSA-N 492.215 4.822 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409356807 HMSQDWCVEINTAM-CQSZACIVSA-N 490.416 4.993 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC#N)c(OC)c1 1531139172 RQURQVJYXGUCJV-BRJLIKDPSA-N 489.757 4.558 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)cc1OC 1531256719 XSEVLEMJAZCIAA-MFKUBSTISA-N 469.383 4.603 30 40 JJEB CCOC(=O)Cn1c(C)c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 1531385042 PLIXTKQGZDPVNN-STBIYBPSSA-N 464.525 4.772 30 40 JJEB Cc1cccc(C(=O)Oc2ccc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)cc2[N+](=O)[O-])c1 1424970 PVQQRMKYIBRTKM-JVWAILMASA-N 470.485 4.671 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2scc(-c3ccco3)c2c1=O 1465333 RVRDZFXUJBMRIR-UHFFFAOYSA-N 453.545 4.643 30 40 JJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)c(C)c1 2377611 IVNXXOTTZGIDPO-BKUYFWCQSA-N 491.594 4.698 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(Cl)cc1 2758755 QUAJNIPFRKGSPX-CJAUYULYSA-N 481.976 4.900 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3cccc(Cl)c3Cl)nnc12 3296010 IDEKZVXDYBYBDM-LBPRGKRZSA-N 474.373 4.656 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 8834138 ZVRAAIIAWQSOES-SGXAETBLSA-N 463.584 4.644 30 40 JJEB COc1ccccc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc2C1=O 9420335 BHZYXYACBFTJLU-MTJSOVHGSA-N 487.327 4.842 30 40 JJEB COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC 9453473 FSHWXHXYKODYKS-FQEVSTJZSA-N 498.532 4.708 30 40 JJEB COc1ccc(-c2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n2[C@@H]2CCCC[C@@H]2C)cc1 12539309 PEOLQSXHZXHREB-WPSZSDGUSA-N 455.628 4.851 30 40 JJEB O=C(NCCc1ccccc1)[C@H]1CC(=O)N(CCCc2ccccc2)/C(=N/c2ccccc2)S1 12629114 JNWDMSPHSQWRNH-DXWCKFLSSA-N 471.626 5.000 30 40 JJEB O=C(O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cc(Br)cs2)cc1 13194505 NXHWMAMYJRYZTM-HXUWFJFHSA-N 498.354 4.921 30 40 JJEB COc1ccc(CCN/C(=N\C(=S)Nc2cccc(C)c2C)Nc2nc(C)cc(C)n2)cc1 14157056 YBXDKKNJGRQNBL-UHFFFAOYSA-N 462.623 4.716 30 40 JJEB C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OCC 16752120 IVOVMYQLMKZOKM-VWLOTQADSA-N 476.573 4.562 30 40 JJEB CC(=O)c1cc(C#N)c(SCC(=O)N2CCc3sccc3[C@@H]2c2cccs2)nc1C 24788104 XHALQANCWWIVHJ-OAQYLSRUSA-N 453.614 4.854 30 40 JJEB CCOC(=O)c1ccc(N2C=C(C(=O)c3ccc(OCC)cc3)S(=O)(=O)c3ccccc32)cc1 32984311 OGZFLJRVVOFYIC-UHFFFAOYSA-N 477.538 4.912 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@@H](C)NC(=O)c1ccccc1F 33744778 SDIKXIHTANUPIS-QGZVFWFLSA-N 489.576 4.978 30 40 JJEB CCN(CC)c1nc2sc(C(=O)[C@H](C#N)c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2s1 65623234 NVYUSUGATDSNQS-LBPRGKRZSA-N 483.644 4.871 30 40 JJEB N#CC1(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CC3)CCCCC1 97642851 RLQALCRKTQSKIA-SDXDJHTJSA-N 455.514 4.814 30 40 JJEB O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2/N=C\c2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 100740866 STXQMSMLAJAHMB-FBHDLOMBSA-N 451.351 4.634 30 40 JJEB O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 101317533 GFBSSNSOABNTRK-XUDGMRMMSA-N 498.670 4.837 30 40 JJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O 102858850 WYPHIRLNUKTBCH-MRJHHRETSA-N 464.543 4.799 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccccc2)nc1C 102925832 GPDBRYSZNBJIHA-NHFXJNLRSA-N 492.553 4.572 30 40 JJEB C=CCOc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC 408893532 CDCCJDLDEVBORT-UHFFFAOYSA-N 458.352 4.724 30 40 JJEB Cc1onc(-c2ccccc2)c1C(=O)/N=C1\SCCN1C(=O)c1c(-c2ccccc2)noc1C 3634373 BGNNSPCJZREIRI-QPLCGJKRSA-N 472.526 4.999 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(OC)cc1 4786791 RFZBILBBJYWSJO-XTZPKPCCSA-N 481.589 4.574 30 40 JJEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccccc2F)nc1C 9187564 VHXBVEWQFZZYGZ-XUSGNXJCSA-N 492.528 4.900 30 40 JJEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C/c2cn(C)c4ccccc24)C3=O)cc1 9423171 VKJIZSBNEDDTPD-ZMOGYAJESA-N 461.495 4.571 30 40 JJEB C=CCn1c(SCc2nc(-c3ccc(OC)cc3OC)no2)nc2sc3c(c2c1=O)CCCC3 9585838 WUKLDYZZMHTGNI-UHFFFAOYSA-N 496.614 4.882 30 40 JJEB C=CCn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 10021314 WHGYLSPXSBJEOS-KRWDZBQOSA-N 478.643 4.808 30 40 JJEB COc1ccc(/C(C)=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 12529293 NWUXALSFFUNXOX-WBFLIZMFSA-N 498.914 4.708 30 40 JJEB COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1OC 13403414 IQNWTFPORNMZML-HZVWYJMBSA-N 489.597 4.907 30 40 JJEB Cc1ccc2nc(-c3ccc(N4/C(=N/C(=O)C(C)C)S[C@@H]5CS(=O)(=O)C[C@H]54)cc3)sc2c1 16741140 YLESYRQBPGFMOP-COENJHERSA-N 485.656 4.529 30 40 JJEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/CCCc2ccccc21 33042568 JBWRARGVOVAMAS-CLCOLTQESA-N 466.519 4.557 30 40 JJEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc2c(c1)CCCN2Cc1ccccc1 58134941 NMLDUFNYUNDWQO-UHFFFAOYSA-N 464.573 4.742 30 40 JJEB CCOc1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)OC)c(OCC)c3)C(=O)N2CC)cc1 96936301 FWKFYJFJXJIQMU-INCSMEFSSA-N 484.574 4.660 30 40 JJEB CCCCCCCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 97953026 GIKJFGDQMYSGTC-RUZDIDTESA-N 486.678 4.931 30 40 JJEB CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 102767408 CZXINPNTHRBICH-KWXIBIRDSA-N 497.551 4.797 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)nc1C 102798661 XJUFCCHPZVUTOQ-SELCWUDQSA-N 484.480 4.533 30 40 JJEB Cc1ccccc1-n1c(=O)/c(=C/c2c(Cl)cccc2Cl)s/c1=C(\C#N)C(=O)C(C)(C)C 102963017 YXVOUFJELQRYGJ-CTRUEVJGSA-N 471.409 4.633 30 40 JJEB C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1Br 408566092 DVQSWTHTQKBYJY-FQEVSTJZSA-N 487.379 4.769 30 40 JJEB COc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)S1 408720671 BVXMJUTUDDUPEK-ZSOIEALJSA-N 484.169 4.817 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)cc(Br)c1OCc1ccccc1 409410030 YGFVKHSVUVVARU-HZVDNRATSA-N 485.765 4.823 30 40 JJEB Cn1c(=O)n(C)c2cc(/C=N/c3sc4c(c3C(=O)NC3CCCCC3)CCCC4)ccc21 977400 QGNBQQQXCYLKEF-CVKSISIWSA-N 450.608 4.630 30 40 JJEB C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(I)cc3)cc2)C1=O 1145537 WXYNSBXTLQIPAB-PDGQHHTCSA-N 475.307 4.540 30 40 JJEB COc1ccc(-c2oc(NC(=O)CSc3nnc(N)s3)c(C#N)c2-c2ccc(OC)cc2)cc1 3357941 QAUJRPUIYYYZIZ-UHFFFAOYSA-N 493.570 4.667 30 40 JJEB C=CCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12 9095176 WGIMSRMUSKWFDH-MHZLTWQESA-N 451.526 4.691 30 40 JJEB CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 9437033 QFWOVTFXQIXMCL-AREMUKBSSA-N 469.537 4.841 30 40 JJEB COC(=O)[C@@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@@H]21 9461687 VOTTZFITOVUVPP-YKKMPQLRSA-N 479.492 4.528 30 40 JJEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2SCc2ccccc2)CC1 9846591 IBBQTYNWZBJGER-UHFFFAOYSA-N 491.638 4.890 30 40 JJEB COc1ccc(/N=C2\c3ccccc3C3=NC(=O)N[C@](c4ccc(OC)cc4)(C(F)(F)F)N32)cc1 14092643 JCFLKLOKPTZWFQ-VSMOEHSHSA-N 480.446 4.983 30 40 JJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 14133351 YILZZEVRZUBRHH-UHFFFAOYSA-N 480.590 4.649 30 40 JJEB C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1ccc(C)cc1 14395464 WCFZPBBQUFGTAV-UHFFFAOYSA-N 473.396 4.845 30 40 JJEB CCOC(=O)c1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1 20575681 JKEQEOFKFLPUGQ-STZFKDTASA-N 482.583 4.719 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc(Cl)cc2)nc1C 102804804 XMZDOIWLRPUEKZ-HVESIFNPSA-N 486.933 4.809 30 40 JJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)ccc1O 103998438 CFBCXNWQPIYRQQ-FZIYRNTBSA-N 499.563 4.779 30 40 JJEB CC[C@H](C)Oc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)[nH]c(=Nc2ccccc2)[nH]1 408603501 RJFUTTDTFYEJHZ-WRGIWNTCSA-N 453.550 4.826 30 40 JJEB C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N(c2ccccc2)C1=S 408729395 DZOGCLVAUIZMCE-HKOYGPOVSA-N 454.551 4.995 30 40 JJEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1O[C@H](C)C(=O)O 409288831 JKSAWUOUVOSMAS-MRXNPFEDSA-N 483.480 4.552 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 409291554 QEJDRYPAIZYBSP-UHFFFAOYSA-N 493.317 4.837 30 40 JJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(OC)c1O 409294642 BRJRDISOCCCNCC-UHFFFAOYSA-N 469.419 4.687 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409364839 MXRPAUFSECBKLG-JOCHJYFZSA-N 481.597 4.770 30 40 JJEB CCOC(=O)CN1C(=O)/C(=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c2ccccc21 409390192 SZECFHJMPCMXPL-RMLRFSFXSA-N 487.581 4.910 30 40 JJEB Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3cc(Cl)c4c(c3)OCCCO4)CC2)n1 585295129 MRRWFMVRFOEBMW-UHFFFAOYSA-N 490.995 4.990 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccnc2)cc1 702392 ABLFEGSYDWANGJ-OAQYLSRUSA-N 457.511 4.791 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@H]2c1ccc2c(c1)OCO2 959806 USULWKGVBGLMNA-NRFANRHFSA-N 487.581 4.992 30 40 JJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(C)C)cc1 2806180 RLEJERCRTRWKFV-XORNHQRDSA-N 485.646 4.719 30 40 JJEB CCOc1cccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1 4789077 HZQCARLJIULPRI-DQLWACAZSA-N 481.589 4.574 30 40 JJEB Cc1nc(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)n(C2CCCCC2)c1C 9245864 LMNZFTZCEYDPME-UHFFFAOYSA-N 454.596 4.815 30 40 JJEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(C(C)C)cc1 9282419 NPKFBXJOMMAOGL-RUZDIDTESA-N 483.572 4.631 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cc2cccc(OC)c2o1 9303654 CBUCRAVPURLEIS-AWEZNQCLSA-N 478.530 4.734 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nncn2CCc2cccs2)n(-c2cccc(F)c2)c1C 10197908 VRLRUMRXOOVRRO-UHFFFAOYSA-N 480.594 4.731 30 40 JJEB CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCCC(C#N)(c1ccccc1)c1ccccc1 12813676 JMOCDKCJEQALGC-VWLOTQADSA-N 472.610 4.981 30 40 JJEB O=C1/C(=C/c2ccc(F)cc2)Oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc21 13653583 UETPPPSUHZYWBF-JAIQZWGSSA-N 475.291 4.972 30 40 JJEB CN1CCc2c(C#N)c(SCC(=O)NC(c3ccccc3)c3ccccc3)nc(N3CCCC3)c2C1 20648494 AIFMZCKUWUYLNT-UHFFFAOYSA-N 497.668 4.539 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 26458942 NPTYKQYJCFRHTF-QHCPKHFHSA-N 465.477 4.995 30 40 JJEB C=CCn1c(SCc2ccc(OC)cc2)nnc(Nc2cccc(Br)c2)c1=O 28538590 YWVHQONFOJOHIL-UHFFFAOYSA-N 459.369 4.631 30 40 JJEB O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 101315837 JUWOWYSUFUQSMM-ZWTLYLSISA-N 461.436 4.565 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 409288170 DMSAGDOBDVXVOO-UHFFFAOYSA-N 453.252 4.518 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OC(C)=O 1531277925 HCGUAEMEDILTKJ-BHGWPJFGSA-N 492.757 4.581 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)cc1OC 6196509 YZSLIXBMYZGWJA-VWLOTQADSA-N 462.546 4.709 30 40 JJEB C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccccc2O)c2nc3ccccc3nc12 8871179 MXMGUMSIHLRXJG-UPKQYBOFSA-N 478.556 4.506 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 9008591 LPXHSPHMTFUMMQ-SFHVURJKSA-N 498.582 4.871 30 40 JJEB N#Cc1ccc(-c2csc(NC(=O)c3ccccc3NS(=O)(=O)c3ccccc3)n2)cc1 9714693 XAICBAPNLVKJFS-UHFFFAOYSA-N 460.540 4.735 30 40 JJEB CCCC(CCC)C(=O)/N=C(/NCCc1c[nH]c2cc(OC)ccc12)Nc1nc(C)cc(C)n1 9971274 BOVBOPUELYMATK-UHFFFAOYSA-N 464.614 4.927 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)n(C[C@H]2CCCO2)c1C 13115103 QDSQHODCDGIAAM-WIYYLYMNSA-N 463.607 4.541 30 40 JJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 14087912 BVVDMMWYQBRYTF-UHFFFAOYSA-N 465.604 4.586 30 40 JJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3CCN(c4ccc(F)cc4)CC3)c2C#N)C1 14195090 FSKRXOGVQTXWCR-KRWDZBQOSA-N 454.615 4.671 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc3nc4ccccc4n3c2C)[C@@H]1c1ccc(C)o1 16779476 RKKMCZLNPFFILL-NRFANRHFSA-N 492.601 4.679 30 40 JJEB O=S(=O)(c1cccc(-c2csc(N/N=C/c3c(F)cccc3Cl)n2)c1)N1CCCC1 17246407 BLAONGSGTXSUQF-FSJBWODESA-N 464.975 4.833 30 40 JJEB COC(=O)c1ccc(OCC(=O)N(CCC#N)c2ccc(Cl)c(C)c2)c(Br)c1 31810333 NISKEDAUWVVKFO-UHFFFAOYSA-N 465.731 4.523 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 33695016 XEAMKBHFSHOICY-HSZRJFAPSA-N 493.633 4.639 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1 101313645 DHCMYSOYSCKPFU-MWCANZRFSA-N 471.509 4.790 30 40 JJEB COc1cc(Br)cc(/C=C2\SC(=Nc3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)c1O 408806548 BFNRMRHCIIBOQI-SOFYXZRVSA-N 478.324 4.580 30 40 JJEB COCCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OC)c(OC)c2)C2=C1CCCC2=O 408897489 NHMDZMJPEKIOPF-UHFFFAOYSA-N 459.970 4.807 30 40 JJEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCC(N)=O)cc2)cc1C(C)C 409284516 LQFUJOVRTYTBQY-UHFFFAOYSA-N 498.583 4.640 30 40 JJEB COc1cc(OC)c(/N=C2\C(=O)N(CN3CCc4ccccc4C3)c3ccccc32)cc1Cl 1092806 KLPHRLBARPVODI-FVDSYPCUSA-N 461.949 4.840 30 40 JJEB biogenic,in-vitro COc1cc(-c2nnc(SCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)o2)cc(OC)c1OC 3222394 FNMPIAAWVCSGQU-FYJGNVAPSA-N 481.574 4.735 30 40 JJEB CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 9158381 ZVOKBFIVSOWUTR-NRFANRHFSA-N 454.533 4.736 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(OC(C)C)cc1 9186533 NYEHYSAEWPIHNN-SBXHHDGASA-N 450.579 4.627 30 40 JJEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/[C@H](C)c1ccccc1 9439932 RNMNFZOTMRKIMU-PFRBSUFTSA-N 454.508 4.606 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)c(C)c1 9994359 AZGHSTIZDXIWON-VWLOTQADSA-N 472.541 4.966 30 40 JJEB COc1cc(/C=N/Nc2ccc(C(=O)c3c(C)cc4ccccn34)cc2[N+](=O)[O-])cc(OC)c1O 12600120 XVCFYPSXLBGGCG-VULFUBBASA-N 474.473 4.556 30 40 JJEB C=CCn1c(SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)nnc1C1CCCCC1 12757930 PCDNXJRJWNBXPT-UHFFFAOYSA-N 493.633 4.790 30 40 JJEB COCCCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S/C1=N\c1ccccc1 13388883 SEWPSLLSVDSGNG-JOGXUEJDSA-N 466.390 4.990 30 40 JJEB Cc1cc(N2CCOCC2)ccc1/C=C1/S/C(=N\c2ccccc2)N(C[C@@H]2CCCO2)C1=O 15013474 FIMSURPGNXQAAE-XLMVTRGKSA-N 463.603 4.615 30 40 JJEB CC1=Nc2ccccc2N/C(=N\C(=O)CN2CCN(CCc3ccccc3)CC2)[C@H]1c1ccc(F)cc1 23352604 NENJLVZBJBUVJM-GDLZYMKVSA-N 497.618 4.913 30 40 JJEB COc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCC#N 25424810 FYOADRFIBGRLGR-FLUIGGAXSA-N 482.842 4.853 30 40 JJEB CCCCN/C(O)=N/S(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)cc1 27563915 YLRDCDGUVMQBCW-UHFFFAOYSA-N 489.638 4.774 30 40 JJEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)c2C#N)C1 36740722 BWAWXJJYKPCWQC-WGDIFIGCSA-N 478.618 4.567 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1 96793157 JXOKECBCHXSVEU-QHCPKHFHSA-N 495.963 4.612 30 40 JJEB Cc1ccc(S(=O)(=O)N/N=C2/CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 118913554 BYJDUENKXSXEDR-VHRZEVMUSA-N 456.652 4.953 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 408779469 XEDFNJBJOIGRKO-DUBROFONSA-N 473.392 4.632 30 40 JJEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1cccc([N+](=O)[O-])c1 409042822 CWMCFCITNNYJDB-WMDMUMDLSA-N 469.313 4.896 30 40 JJEB O=C(NCc1ccco1)c1c(/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2 409076350 AXKSLBIISYZFDY-DICXZTSXSA-N 494.573 4.645 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)=O)c(Cl)c1 409278538 DOZDKIBLJQYMPH-UHFFFAOYSA-N 483.149 4.836 30 40 JJEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)OC 1531384335 ZHCJRXYIZGOZBF-UXHLAJHPSA-N 497.551 4.625 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(Cl)c1 863522 DTPAUDXAPKTXCT-BXKMTCNYSA-N 467.949 4.892 30 40 JJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)/C=C/c3ccccc3)ccc2C1=O 2108158 BMMJPYGRUQMBNL-JVUHKYLGSA-N 458.466 4.947 30 40 JJEB biogenic C=CCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)nc2cc(Cl)ccc2c1=O 3343334 HFGNWKTVJMXQMC-GFCCVEGCSA-N 485.034 4.951 30 40 JJEB CC#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@@]21C)OCCO5 8918111 RIJGHAHZKTWZNK-LLYHLBQQSA-N 491.672 4.775 30 40 JJEB biogenic C[C@H](Cc1ccccc1)N1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N 12618532 HZIGYNOVLYTALL-CQSZACIVSA-N 454.393 4.716 30 40 JJEB C[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 12898384 NBGQKZGITNJLJF-ZDUSSCGKSA-N 493.873 4.628 30 40 JJEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 16741787 WPSDHXZJBOIPMX-RDPSFJRHSA-N 477.557 4.513 30 40 JJEB N#CCCN(Cc1cccnc1)Cn1nc(-c2ccc(Cl)cc2)n(C[C@@H]2CCCO2)c1=S 25435835 DSAXDXQPNUCYPK-NRFANRHFSA-N 469.014 4.682 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc(Br)c1O 33309040 OEGKUXZKYHLGHQ-HLNFITAXSA-N 491.363 4.876 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2F)cc1OC 35163908 GAEXQMOTYWCWMJ-XMMPIXPASA-N 479.479 4.803 30 40 JJEB CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC(C)C)c(C)c2)C(=O)C(=O)N1CCCN(C)C 102734862 CMJVSXOALHJJDR-IUKMQXEJSA-N 480.605 4.554 30 40 JJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1 102886394 NVFOSQUEYKLOEP-HOGKFDNTSA-N 456.970 4.501 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)c1 102892586 PHNSCRCAEHEXSD-XCSSDTEYSA-N 484.552 4.816 30 40 JJEB CCc1n[nH]c(/N=C2\S/C(=C\c3ccc(Br)cc3)C(=O)N2c2ccccc2)n1 227149773 IGRXSBXCKCNGLT-MVZWBTKSSA-N 454.353 4.938 30 40 JJEB CCOC(=O)[C@H](C)n1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c2ccccc21 409294691 BGWNJKZHUZEZOZ-HNNXBMFYSA-N 495.377 4.682 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@@H](C)NC(=O)c1ccccc1 409354356 CXLNFKVTWWPFBO-OAHLLOKOSA-N 489.523 4.705 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409366959 YITNHCHOQXESPR-CQSZACIVSA-N 490.416 4.993 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3ccc(Cl)cc3Cl)nnc12 3301685 JRTQPBSSOYBUDA-GFCCVEGCSA-N 474.373 4.656 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)OCO3)c1 3597856 KEJZSBPXOXQELO-UHFFFAOYSA-N 470.934 4.702 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1 8744127 JGHXWGRLQXYRFD-LJQANCHMSA-N 469.291 4.537 30 40 JJEB COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 9041167 YHFINHZEAGCZDF-NMLDKSGZSA-N 471.888 4.958 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 9312987 KXXAUTXXRHBAEC-WXTAPIANSA-N 469.537 4.840 30 40 JJEB biogenic COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)c1 9433833 HPPOPUGJINYXGV-OAQYLSRUSA-N 453.878 4.729 30 40 JJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2cccc(OC)c2)c1 9835131 VBWXFWIVKPFAQH-UHFFFAOYSA-N 456.951 4.982 30 40 JJEB COc1ccc(C(=O)N2CCC(C(=O)NCCSCc3ccccc3C#N)CC2)c2ccccc12 12795750 DXTDVEXBWUTDEI-UHFFFAOYSA-N 487.625 4.622 30 40 JJEB CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)CC(=O)N2C)cc1 13685311 LRJLQIPSCCIFGH-BJUXRVGASA-N 452.363 4.982 30 40 JJEB C=CCN(C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2c(s1)CCCC2 14017996 KONWJDYVRULVAH-UHFFFAOYSA-N 487.691 4.738 30 40 JJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccccc1 34829022 WWSQVNXSTFMRJK-KSEXSDGBSA-N 457.284 4.786 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc([N+](=O)[O-])cc2)o1 102535420 UPJDIOZMYJTJBH-WOOAAIBNSA-N 479.445 4.871 30 40 JJEB C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1Br 408573125 SPFHVPPHSCKAQG-IBGZPJMESA-N 491.342 4.599 30 40 JJEB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccccc4C#N)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 409085112 YUDQOTODAZKQML-CGWFDZAZSA-N 488.543 4.999 30 40 JJEB C=CCOc1c(Br)cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1OCC 409127461 HNRPLWCTSBUCBI-AQTBWJFISA-N 487.375 4.813 30 40 JJEB N=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)[C@@H]1c1nccs1 409336587 PZSBPTUJLIATKM-ULIGHVJGSA-N 460.172 4.792 30 40 JJEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 409362758 SSXBQKMXVALDBA-UHFFFAOYSA-N 482.631 4.723 30 40 JJEB CCOC(=O)CN1C(=O)/C(=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c2ccccc21 409385586 ASTAYTDMRZEITP-RMLRFSFXSA-N 493.629 4.720 30 40 JJEB C[C@@H](Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C#N 3534288 VKIRXFNEHJZHCY-QGZVFWFLSA-N 483.553 4.713 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 9019981 FJCXSSBVWIJWOZ-XMMPIXPASA-N 458.514 4.576 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1cc2cccc(OC)c2o1 9264047 ZKXARYPFDKOPMG-ZDUSSCGKSA-N 455.565 4.770 30 40 JJEB N#C[C@]1(C(N)=O)[C@H](c2ccccc2Cl)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 9281528 RLFINOSLJHMMPB-CHQSNSNVSA-N 453.929 4.586 30 40 JJEB CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCOC)ccc1O 9380444 RISDROIYTQOBTK-VWLOTQADSA-N 497.588 4.749 30 40 JJEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)c1 9428363 HPPOPUGJINYXGV-NRFANRHFSA-N 453.878 4.729 30 40 JJEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2 9671744 VKMUTIIMAMRXKI-HHHXNRCGSA-N 472.566 4.741 30 40 JJEB COc1ccccc1N(Cc1ccccc1C#N)S(=O)(=O)c1ccc(C)c(NC(=O)C2CC2)c1 12793320 ZNCMHDILVWWWSE-UHFFFAOYSA-N 475.570 4.619 30 40 JJEB Cc1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C2CCCC2)c1 12797619 QBGQGXGGMWHWQC-FDHBPBSMSA-N 451.548 4.596 30 40 JJEB COc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C[C@H](SC(=S)N4CCCCC4)C3=O)cc2)cc1 13577144 VDVDCUVJCWFCNI-HANTZDOSSA-N 494.638 4.727 30 40 JJEB COc1cc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@H](C)C3)C2=O)cc(OC)c1OC 20611209 SOWGZLUYFLHDDA-WACDNTCMSA-N 453.535 4.512 30 40 JJEB biogenic O=C(Nc1cccc(C#Cc2ccccn2)c1)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1 29825669 LJYUAFFGYHLQPF-UHFFFAOYSA-N 464.974 4.860 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc([N+](=O)[O-])cc1 33783227 ORDMUPPOPKKIRZ-UHFFFAOYSA-N 478.361 4.901 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1 101287384 ZYIDGMHSRRZKRX-AYWGPLOBSA-N 477.948 4.613 30 40 JJEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1cccc([N+](=O)[O-])c1C 101474783 ZUZQAFHREUPEMD-MOHJPFBDSA-N 454.899 4.871 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2)cc1C 102873667 SFVRXDIGFWNFDP-IUKMQXEJSA-N 464.606 4.937 30 40 JJEB CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)OCC)ccc3n2C)cc1 220318992 VHQNKPIHNBKDDL-UHFFFAOYSA-N 479.581 4.784 30 40 JJEB C=CCSc1nnc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)s1 225867114 FGUFNPQRDRFSQK-UHFFFAOYSA-N 481.024 4.831 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OCC)c2)SC1=S 408571568 BRWZZUGNDQZSTE-MOSHPQCFSA-N 472.563 4.629 30 40 JJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccccc1F 408749825 JCQILWIDPFQYAK-VROXFSQNSA-N 475.274 4.925 30 40 JJEB C=CCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O 408901179 WRIKPZQRFSITFT-WJDWOHSUSA-N 475.726 4.642 30 40 JJEB O=C1CCCC2=C1C(c1cc(Br)c(O)c(Br)c1)C1=C(CCCC1=O)N2 409034356 NPCKTXWXNHRDAB-UHFFFAOYSA-N 467.157 4.618 30 40 JJEB CN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C2=C1CCCC2=O 409072960 WMZNMPMVUVKPCS-UHFFFAOYSA-N 450.318 4.500 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl 409083918 OUMIAYYPSYPMHT-QBOTWKPKSA-N 467.352 4.959 30 40 JJEB CCOC(=O)Cn1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)c2ccccc21 409235575 CEKGXPOVIYTMJB-GAGNVJRZSA-N 451.523 4.967 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(OCC)c1 409310169 RMWDFYGBHWBHHF-UHFFFAOYSA-N 483.366 4.685 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 409342257 ASJVUYZSCRXTQY-UHFFFAOYSA-N 463.607 4.557 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409363294 VKZQRAVYUQYDGT-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)c(OC)c1 1081802661 AVVFELPCRVJEOV-CCYMUMOUSA-N 496.471 4.867 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C 679230 AYXJVKNHPVSBHU-SIBVEZHUSA-N 461.558 4.937 30 40 JJEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCc2cccc([N+](=O)[O-])c2)c1 3288950 YUWAAPGSUJGQME-UHFFFAOYSA-N 486.933 4.987 30 40 JJEB COc1cccc(C(=O)CSc2nsc(SCC(=O)c3cccc(OC)c3)c2C#N)c1 8382946 XHTBQCUYVXEYDT-UHFFFAOYSA-N 470.597 4.982 30 40 JJEB C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S1)c1ccc(Br)s1 8432487 AYXMJMYLPHMNCR-IKDHMPEHSA-N 485.816 4.504 30 40 JJEB COc1ccc(Nc2nc(N/N=C/c3cccc(OC)c3O)nc(Nc3ccccc3)n2)cc1 8872852 RRNGLZQMIJBFIA-MFKUBSTISA-N 457.494 4.528 30 40 JJEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1 9240710 XOFMOMDBNYTWME-JOCHJYFZSA-N 455.426 4.515 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc(OC(C)C)cc1 9271644 JSELYGNBHDXFNV-ZHHPLPSFSA-N 454.567 4.529 30 40 JJEB COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2ccc(C)o2)c1 9435091 IJXRKNQYRYTPET-NFQMXDRXSA-N 479.573 4.926 30 40 JJEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cccnc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 13080600 LGMMLDJSZHYRGQ-KOSHJBKYSA-N 456.571 4.847 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(OC)cc2)cc1 28629505 FYXKRCFDZDQVPT-OAQYLSRUSA-N 463.511 4.716 30 40 JJEB COc1cccc([C@@H]2C(C(=O)Cc3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 35164261 XPTOEKHTHGSVJL-MUUNZHRXSA-N 496.563 4.935 30 40 JJEB CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F 95537668 JKIBXEUXUXYAHU-UHFFFAOYSA-N 458.117 4.855 30 40 JJEB Cc1nn(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)c(O)c1[C@@H](c1ccccc1)C(C#N)C#N 100553779 DHZNDVFDWDDSOG-NRFANRHFSA-N 456.487 4.713 30 40 JJEB COc1ccc([C@]2(C(F)(F)F)NC(=O)N=C3c4ccccc4/C(=N\c4ccccc4OC)N32)cc1 104715580 PLHBFCTYGPEDOS-VSMOEHSHSA-N 480.446 4.983 30 40 JJEB CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](S/C(=N/C#N)Nc3ccccc3Cl)C2=O)cc1 113561783 MKZPJYLCEGEESR-LJQANCHMSA-N 484.965 4.611 30 40 JJEB N#CC1(c2ccc(NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 226003442 ONLJHRBFFRKGNJ-UHFFFAOYSA-N 494.016 4.767 30 40 JJEB N#CCc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 226064125 SMFRSFPXAZTDGD-UHFFFAOYSA-N 488.396 4.889 30 40 JJEB Cc1nc(N=C(N(C)C)N(C)C)sc1C(=O)N1CCCC[C@H]1c1ncc(Cc2ccccc2)o1 257241581 HYPNASGOPBJPQC-FQEVSTJZSA-N 480.638 4.508 30 40 JJEB CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)cc(Br)c1O 408752538 JNXSHEJMQOZXRW-CXUHLZMHSA-N 478.324 4.662 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OCC#N)c(Cl)c1 408795100 KZACCBXGIUIPPH-GOSISDBHSA-N 455.297 4.637 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1OCCC 409073622 WNEIKJGXAGQVPY-XSFVSMFZSA-N 468.937 4.922 30 40 JJEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1OC 409282475 OTVPDZJCBXBHFU-UHFFFAOYSA-N 455.470 4.718 30 40 JJEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)O 409401016 BQIUBIYCNDROPF-IBGZPJMESA-N 497.551 4.925 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1 1529335519 BARSNWYZXAHMTG-GNTRHSFFSA-N 476.960 4.705 30 40 JJEB Cc1c/c(=N/c2ccc(Cl)cc2[N+](=O)[O-])n2nc(/N=C/c3ccc(N(C)C)cc3)sc2n1 4042571 BGWOGXXERHNZHW-OJOOUIQJSA-N 467.942 4.710 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(C1CCCCC1)C(=O)[C@]2(NC(=O)c1ccccc1F)C(F)(F)F 9424099 LSWPOSAAGCNZRR-QHCPKHFHSA-N 466.475 4.675 30 40 JJEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C 9631385 GHLGPUAORZUROG-CXSHKLTQSA-N 464.488 4.723 30 40 JJEB CCn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(Cl)cc1 12604850 BXCJEAYPWXFTOE-QFIPXVFZSA-N 490.003 4.932 30 40 JJEB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 13055648 BIBDCQPSRVIESV-BUHFOSPRSA-N 469.994 4.574 30 40 JJEB C=CCNC(=O)COc1ccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 13585585 XXCKEVLRJUFEEY-UHFFFAOYSA-N 485.005 4.725 30 40 JJEB Cc1csc(N(C(=O)COc2ccc(I)cc2)c2ccc(C#N)cc2)n1 62620713 XAUXYEVGHVWYRY-UHFFFAOYSA-N 475.311 4.672 30 40 JJEB CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 102878670 HQJDJFAGLNGJAP-NXLSWJSLSA-N 459.498 4.729 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccccc1 102879399 VVFDOALTMWBSSA-IUKMQXEJSA-N 464.606 4.793 30 40 JJEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC)cc2OC)cc1 102882807 FRXDPWNHVPHFAB-ZHHPLPSFSA-N 479.916 4.992 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(c4nnc(C)s4)[C@@H]3c3cccnc3)cc2)c1 102890042 IYUYHHOHKQKFQM-ZHHPLPSFSA-N 498.564 4.755 30 40 JJEB N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)cc1 226080864 FSFOZDMJGZDGIL-UHFFFAOYSA-N 490.368 4.878 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OCC)c1OCc1ccc2c(c1)OCO2 408816759 KBVRYPRSLGNNGU-MTJSOVHGSA-N 453.516 4.788 30 40 JJEB C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OCC 409069848 XEPRNJNIRKKFCL-UHFFFAOYSA-N 497.975 4.639 30 40 JJEB CCOC(=O)COc1c(Cl)cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc1OCC 980374 ZGDFFSNVJPHUFQ-WQRHYEAKSA-N 478.929 4.711 30 40 JJEB O=C(O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 9018934 ZWRJZEJXDUOXAX-FQEVSTJZSA-N 478.298 4.930 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Br)cc2)cc1OC 16737352 PFUVHGKZKBZTLR-OAQYLSRUSA-N 498.329 4.838 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1cccc(OC)c1 16807919 RKRLNPRVJRYRFD-UHFFFAOYSA-N 473.396 4.941 30 40 JJEB COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N\c3ccc(F)cc3)S2)cc1 18099833 AFSMKZQADQAOOR-ITTUZNGYSA-N 491.544 4.773 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc2ccccc12 26842374 PIFDZMHBXLXJFU-AREMUKBSSA-N 486.568 4.531 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2OC)cc1OC 35163906 MHELPJWAMJKYBP-VWLOTQADSA-N 491.515 4.673 30 40 JJEB CCN1C(=O)/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)O)c1 35656836 IKPSTZFINHDJCC-ZSICUCBDSA-N 462.487 4.708 30 40 JJEB Cc1cc(O)c(CN2CCN(c3cccc(Cl)c3)CC2)c2c1C(=O)/C(=C/c1cccnc1)O2 41585245 NLABYKRLQXLEFL-QRVIBDJDSA-N 461.949 4.687 30 40 JJEB O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 100041896 ZFNFUONJWJUELL-UHFFFAOYSA-N 458.092 4.816 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C)cc2)cc1 102700683 DVISRBSGNBCDQP-NHFXJNLRSA-N 492.553 4.572 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccccc3F)sc2c1 102799777 JZZNBMXPDQJMDL-WOOAAIBNSA-N 450.447 4.663 30 40 JJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)sc1C 102873587 QOIQZBXQNIIALE-SELCWUDQSA-N 469.906 4.948 30 40 JJEB COc1ccccc1NC(=O)COc1cccc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)c1 107603197 BVFBEBRZNOVAQE-UHFFFAOYSA-N 486.568 4.756 30 40 JJEB O=C1/C(=N\Nc2cccc(C(F)(F)F)c2)c2cc(Br)ccc2N1C1CSC1 223762474 WVGKCTXGNFJKMP-JLPGSUDCSA-N 456.287 4.746 30 40 JJEB CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc(Br)c1OC 409128908 JIATXGDUAYHYBG-YBEGLDIGSA-N 495.782 4.910 30 40 JJEB C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)Nc4cccc(C#Cc5ccccc5)c4)CC3)cc2NC1=O 589715193 JFZJVQCBFGHKCD-FQEVSTJZSA-N 493.563 4.933 30 40 JJEB CCOC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccnc2)sc2c1CCCC2 1423020 MBYPUALPUALXDM-QFIPXVFZSA-N 491.613 4.805 30 40 JJEB Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1cccs1 2417645 XJLIKAGAXXSXSX-WYMPLXKRSA-N 467.963 4.597 30 40 JJEB CC1(C)CC(=O)c2c(nc(SCC(=O)NCc3ccc4c(c3)OCO4)c(C#N)c2-c2ccccc2)C1 2890664 WQLLXAKAGRCJOM-UHFFFAOYSA-N 499.592 4.913 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 9313275 YLGFCMJGGRHKHT-HFJWLAOPSA-N 468.553 4.855 30 40 JJEB Cc1csc([C@H](C#N)C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)n1 9638534 LZFZVELTBHYFLH-LJQANCHMSA-N 476.945 4.991 30 40 JJEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)ccc1O 12498889 ASPWWFLKPMAPST-YDZHTSKRSA-N 490.925 4.599 30 40 JJEB C=CCN(CC=C)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(OC)cc1 12597905 HGYXQGGPCKBZBW-UHFFFAOYSA-N 454.983 4.889 30 40 JJEB Cc1ccc(S(=O)(=O)N(C)C)cc1/N=c1\scc(-c2ccccc2)n1/N=C/c1cccc(O)c1 12616334 MEEVSUXFMZEMPH-HPAFKQQASA-N 492.626 4.596 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(Br)cc2)cc1 16732459 IQXGNPNFNUZMQX-IRLDBZIGSA-N 498.373 4.771 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC(C)C)cc1 20228435 XLDHSPAZKIATTG-DEOSSOPVSA-N 450.579 4.784 30 40 JJEB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1 20234538 NFSAFPSZMHETSU-UHFFFAOYSA-N 453.951 4.549 30 40 JJEB COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O 35830463 AYECKASKOORBSA-UZEJHQAJSA-N 495.597 4.546 30 40 JJEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3[C@@H]3O[C@@]132 59415240 QNAZEXBNVJKWBQ-PZLANSGSSA-N 479.448 4.641 30 40 JJEB biogenic C=CCN1C(=O)/C(=C/Nc2ccc(Cl)cc2C(=O)c2ccccc2)C(=O)N(CCCC)C1=O 100176306 FABLRZZJJJHOHJ-SILNSSARSA-N 465.937 4.644 30 40 JJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 101189392 JBHKSTUXTDVNNC-UHFFFAOYSA-N 458.971 4.744 30 40 JJEB CCN(CC)c1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1 102009328 XRDBPSYUBHRSQJ-WQWSHVPRSA-N 494.632 4.632 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 102735249 NRMQHOGQBHVZPJ-RPUIFAKWSA-N 470.481 4.540 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cccc(OC)c1 102882974 HCEMHEYMJPHYTM-SBXHHDGASA-N 462.546 4.595 30 40 JJEB C=CCSc1nnc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)s1 224918272 LDGHYWLMVGWCEZ-UHFFFAOYSA-N 488.660 4.575 30 40 JJEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)o1 408727457 YUQWLTLNXJHWLD-YZSQISJMSA-N 490.568 4.775 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1)[C@@H]1C[C@@H]31 408751657 BFHPCXCYOKWMFW-AEZRXPCCSA-N 467.352 4.959 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1OCC 408754590 KWPMNUAPVPIQMJ-LDADJPATSA-N 499.361 4.560 30 40 JJEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c2C)cc1 409029419 ASBGXKZTUGTJPY-NCAUGAEKSA-N 453.358 4.985 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c(Cl)c1 409297364 KXZMMPQSZXFMIR-UHFFFAOYSA-N 466.122 4.559 30 40 JJEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 409357660 BPCZDAQQEFXEJW-UHFFFAOYSA-N 473.555 4.676 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1413321 JDFNIAXRVMEVAG-VWLOTQADSA-N 491.515 4.673 30 40 JJEB N#Cc1c(NS(=O)(=O)c2ccc(Cl)cc2)n(Cc2ccccc2)c2nc3ccccc3nc12 2312918 PGZPVPGKHRSIOG-UHFFFAOYSA-N 473.945 4.959 30 40 JJEB CCOC(=O)C1CCN(c2nc3ccccc3nc2Nc2sc3c(c2C#N)CCCC3)CC1 2313459 MNHLJPNAWCBUIC-UHFFFAOYSA-N 461.591 4.965 30 40 JJEB C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1 2345784 ONXAMHHNXKYYJR-NRFANRHFSA-N 459.527 4.830 30 40 JJEB CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)o2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 8846401 ZJFYJJTZRREDJL-KCYKTTMJSA-N 453.560 4.733 30 40 JJEB N#CCCn1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c(-c2ccc(Cl)cc2)n1 9157531 ZYQBVULXZMYWSN-YADARESESA-N 461.953 4.863 30 40 JJEB Cc1noc2nc(-c3cccs3)cc(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)c12 9500350 KRXSBHPWMBHMHF-UHFFFAOYSA-N 464.478 4.503 30 40 JJEB C=CCOc1c(Br)cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)cc1OC 22111387 NELINKLSFWVEMF-UHFFFAOYSA-N 477.384 4.696 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1Cl 96321730 MHFGCICBZXTNKZ-QFIPXVFZSA-N 483.927 4.743 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 102880895 XZUKYIVGCVHXLV-MOBKVPTQSA-N 493.903 4.664 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OCC 102882959 SKXDYESZQZZGAD-NPJIAGGLSA-N 480.605 4.638 30 40 JJEB COc1cc(C#N)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 408538289 KKMFSQXSZJDASD-UHFFFAOYSA-N 464.137 4.891 30 40 JJEB C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O 408805479 KMAYGNCXOJDPKV-LFVJCYFKSA-N 484.508 4.505 30 40 JJEB COc1cc(N2CCCC2)c(OC)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409288512 APMJOTGWGFLMLE-UHFFFAOYSA-N 499.409 4.782 30 40 JJEB COC(=O)COc1ccccc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O 409307187 RVMXPNVLARDQPK-UHFFFAOYSA-N 499.567 4.938 30 40 JJEB CCC(=O)O[C@@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)C(=O)C[C@@]21C 1570001185 RGGLGWLQXMGICO-CXZINAGZSA-N 498.563 4.638 30 40 JJEB C#CCN(C(=S)Oc1ccc(C(=O)Nc2ccc(OC)cc2)cc1)c1ccc(C(=O)OC)cc1 819713 NTLPUUIRLDZGLR-UHFFFAOYSA-N 474.538 4.538 30 40 JJEB COC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 1436617 VFYFLNREYJZGRD-IBGZPJMESA-N 487.434 4.568 30 40 JJEB Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(Cc2ccco2)C2=C1C(=O)CC(C)(C)C2 2492039 HLCIJUNESBWBKC-VWLOTQADSA-N 499.489 4.553 30 40 JJEB Cc1ccc(NC(=O)COC(=O)c2ccccc2N/C=C/C(=O)C(F)(F)F)c(Br)c1 3317521 FIHDQUCIPFEWSO-CMDGGOBGSA-N 485.256 4.610 30 40 JJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccc(F)cc1 4047773 DQNDIMRZMZFICV-YSURURNPSA-N 475.274 4.925 30 40 JJEB COc1ccc(/C(C)=N/N=C2/N=C(O)[C@@H](CC(=O)Nc3ccccc3C(F)(F)F)S2)cc1 8385399 CZPJKVONQSUYAP-IDUTXGBLSA-N 464.469 4.895 30 40 JJEB C=CCOc1c(I)cc(/C=N/NCc2ccccc2Cl)cc1OC 8811890 TXLJPJKVGJRZFA-SRZZPIQSSA-N 456.711 4.642 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OCC 9066674 YMRSGDOTUZWIKD-DEOSSOPVSA-N 458.514 4.658 30 40 JJEB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 9640201 NRHSOURVAGJXIV-FQEVSTJZSA-N 480.615 4.887 30 40 JJEB C/C(=N/Oc1cc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc([N+](=O)[O-])c1)c1ccccc1 12845965 QHHKFRMYZVLRMC-YSMPRRRNSA-N 480.481 4.538 30 40 JJEB C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3C)N2C1=O 12882058 GMZIKYJEZSIUDK-BDYUSTAISA-N 490.563 4.875 30 40 JJEB biogenic COC(=O)c1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 19535817 LTUQKOMZAFDBKS-QHCPKHFHSA-N 451.563 4.953 30 40 JJEB COc1cc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(Cl)cc3)c2C#N)cc(OC)c1OC 19832300 KNJGELRGVVPKEE-UHFFFAOYSA-N 494.960 4.728 30 40 JJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(Cl)cc2C)cc1 20236330 RQJHCIYZZLYBMX-UHFFFAOYSA-N 467.978 4.857 30 40 JJEB COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc1 20248713 ZGDFFAFOMJIZJY-HHHXNRCGSA-N 457.530 4.585 30 40 JJEB CCCCN/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccccc2CCc2ccccc2)cc1 27563932 HONZZDNGOXFIJO-UHFFFAOYSA-N 479.602 4.717 30 40 JJEB Cc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(C(=O)O)cc2)c1 44859171 SYNBZUHAZQCFCF-QHCPKHFHSA-N 470.529 4.800 30 40 JJEB C=CCN1CC(Oc2ccc(Br)cc2)=NC(SCC(=O)Nc2ccc(C)cc2)=N1 62750969 MJMCEVAPGCQUFQ-UHFFFAOYSA-N 473.396 4.679 30 40 JJEB CCOC(=O)c1sc(NC(=O)CSc2nnc(C34CC5CC(CC(C5)C3)C4)o2)c(C#N)c1C 408581139 GNKLTOGYMSJTFQ-UHFFFAOYSA-N 486.619 4.687 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1 408702842 UKLJOKSAUAIKGE-FQEVSTJZSA-N 458.898 4.642 30 40 JJEB CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)ON=C1c1ccccc1 409084909 NISBXORUOTVEHV-ZROIWOOFSA-N 451.114 4.955 30 40 JJEB CCOc1ccc([N+](=O)[O-])cc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409318654 WQSROWLQSUSCRH-CYBMUJFWSA-N 473.327 4.862 30 40 JJEB C#CCOc1ccc(Cl)cc1C=Nn1c(CCC)nc2ccc(Br)cc2c1=O 409323711 PHGDYKTUZSVRJF-UHFFFAOYSA-N 458.743 4.659 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC 409327436 TYLPEPQFXSUJEI-UHFFFAOYSA-N 458.356 4.791 30 40 JJEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 409410720 OTZPEGRRWJRRNC-UHFFFAOYSA-N 477.586 4.581 30 40 JJEB O=C1C[C@H](c2coc3ccccc3c2=O)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCO4)C3=O)O1 524729063 BHTLEQIURMBADD-UKDAFGSXSA-N 480.428 4.579 30 40 JJEB biogenic C=CCn1c2ccccc2c2nnc(SCC(=O)OCC(=O)Nc3cccc4ccccc34)nc21 877581 RAAJIWOFQFBLRY-UHFFFAOYSA-N 483.553 4.593 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 9273447 HYAGZLUQSRGZFQ-DEOSSOPVSA-N 458.514 4.658 30 40 JJEB O=C1/C(=C/c2ccc(N3CCOCC3)o2)S/C(=N\c2ccccc2)N1CCc1ccccc1 9304651 XACYVCCVUYXUIN-PTFDLSMVSA-N 459.571 4.963 30 40 JJEB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nc(-c4ccc(C#N)cc4)cs3)cc2)cc1 9714990 DPDBJOUINSIACR-UHFFFAOYSA-N 490.566 4.743 30 40 JJEB O=C1N/C(=N\N=C\c2ccc(Br)cc2)S[C@H]1Cc1ccc(SC(F)F)cc1 12192134 RKOPYXZCNMUSPC-GTQIFZCBSA-N 470.364 4.928 30 40 JJEB N#CCCn1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)c(-c2ccccc2)n1 12555557 ONZQRFWKOAQSTL-SANMLTNESA-N 463.497 4.964 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 12660190 HMGVYGVXOSDALV-NPTJNMHESA-N 494.632 4.697 30 40 JJEB COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1 13879973 IVWPDDNHRDXAGL-XOFWUJAUSA-N 463.534 4.995 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Br)cc2)cc1C 102521678 TWBLCFYOTWTJPX-SELCWUDQSA-N 485.359 4.849 30 40 JJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1 102925946 HBPRESKSFZPJCL-UUALVTFQSA-N 491.547 4.986 30 40 JJEB N#Cc1c(N2C(=O)C[C@@H](Sc3cccc(N)c3)C2=O)sc2c1CC[C@@H](c1ccccc1)C2 113511824 AJLWJNZKZRCTSI-OPAMFIHVSA-N 459.596 4.899 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC 408786189 GOTDKCWMZKHLSY-XDHOZWIPSA-N 483.362 4.860 30 40 JJEB C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1OCC 409051450 AEJXQRHRTFLDAV-PGMHBOJBSA-N 479.554 4.512 30 40 JJEB O=C1C(=Cc2cn(CC(=O)N3CCCCC3)c3ccc(Br)cc23)C(=O)c2ccccc21 409129033 TZVQGEQPZBHMNA-UHFFFAOYSA-N 477.358 4.879 30 40 JJEB CCOc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OCC#N 409153017 KONLKOYRKRSVNO-UNOMPAQXSA-N 473.348 4.987 30 40 JJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC#N 409284279 QTAQFIIKKGPJSR-UHFFFAOYSA-N 475.505 4.536 30 40 JJEB C#CCOc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409324161 RJBUWFFGVBQROL-HNNXBMFYSA-N 468.351 4.575 30 40 JJEB CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCc2ccc(Cl)cc2Cl)c1 409408046 OSGLMBBSUCFAFX-NONVMONDSA-N 484.383 4.779 30 40 JJEB C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OC(=O)c3ccc4c(c3)OCO4)ccc2C1=O 2134311 DGCBKVTWLWOLGI-WWPWHYENSA-N 454.434 4.958 30 40 JJEB biogenic COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N(CC(C)C)CC(C)C)cc1 2306922 OYJQZSKHNAXCPR-HSZRJFAPSA-N 473.621 4.723 30 40 JJEB Cc1nc2ccccc2c(=O)n1/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3 2316026 IFWAWLSAVHWHFG-BHGWPJFGSA-N 452.308 4.680 30 40 JJEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1OC 3630934 XVZDNOPWKYPALT-OAQYLSRUSA-N 475.570 4.644 30 40 JJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccnc3)sc2c1 9424837 PYRQBGSCYVFFSS-QFIPXVFZSA-N 485.521 4.554 30 40 JJEB C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 12650513 PLACSIGINXCYCV-LPYMAVHISA-N 489.897 4.793 30 40 JJEB CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C 20113439 RCYUNIOUJXNLAZ-ZAXFPZCXSA-N 457.655 4.789 30 40 JJEB biogenic Cc1cc(=O)[nH]c(SCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1C#N 32950556 PTWCJUMKYFKAIC-UHFFFAOYSA-N 486.475 4.557 30 40 JJEB C=CCn1c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2cc3c(cc2c1=O)OCO3 33130620 VWTKZDXRJFWBDU-UHFFFAOYSA-N 488.447 4.672 30 40 JJEB COc1cc(NC(=O)CO/N=C(\C)c2ccc(OCc3ccc(C)cc3)cc2)cc(OC)c1OC 96257547 VPNXOLXEBQOWRP-VUTHCHCSSA-N 478.545 4.979 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccco2)nc1C 102714292 XRINIQPKJHDQRI-WOOAAIBNSA-N 496.541 4.635 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Br)cc2)cc1 102858299 AJFZFSLIYBKMLQ-YDJIHCHBSA-N 452.304 4.972 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(O)c(OCC)c1 408849263 ZGXVQSAVVUHPKM-IBGZPJMESA-N 484.346 4.685 30 40 JJEB Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccc(Br)cc2)cc1 1069156 VMGWIHVFNASCMI-RPPGKUMJSA-N 450.340 4.909 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2765328 GGAWASQNOTUBQO-BVZFJXPGSA-N 476.529 4.918 30 40 JJEB O=S(=O)(N/N=C/c1sc(Nc2ccccc2)nc1Cl)c1ccc(Br)cc1 3252071 ADHXJOOXHPCSJK-VXLYETTFSA-N 471.789 4.615 30 40 JJEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1OCC(=O)O 4118827 IATFNKJSEGVUFP-JUMVDPBBSA-N 460.511 4.967 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 8857980 YSHZJKZADZAFIT-HSZRJFAPSA-N 473.485 4.557 30 40 JJEB C=C(C)COc1ccc2c(C)c(CC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)oc2c1C 8877302 VUNBGRPOSKREML-UHFFFAOYSA-N 474.601 4.688 30 40 JJEB biogenic CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C/c2cn(C)c4ccccc24)C3=O)cc1 8992455 AHSMVKGMGHJOMI-DHRITJCHSA-N 488.521 4.521 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccc(C(C)(C)C)cc1 9302133 OMTDHDRSTNVAAN-JBCNATCCSA-N 469.651 4.821 30 40 JJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@H](O)COc4cccc5ccccc45)[C@H]3C[C@H]12 9353065 AYWGUJVWIMXXNN-AVCOQLNBSA-N 463.618 4.826 30 40 JJEB biogenic CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 10220688 WMLYJEPECOBJPT-UHFFFAOYSA-N 469.588 4.555 30 40 JJEB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccccc2C#N)Cc2ccccc2Cl)c1 13101825 GNPXBIUOIFFAOJ-UHFFFAOYSA-N 467.978 4.658 30 40 JJEB Cc1ccccc1Nc1nc(N/N=C/c2ccc(Cl)cc2Cl)nc(N2CCOCC2)n1 13940038 NNLRMEHNFDTKHU-ZMOGYAJESA-N 458.353 4.513 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC 16805799 GXDHHXOAOBZZRY-DEOSSOPVSA-N 484.568 4.543 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20263325 UKCFWRMRIRIGNX-DEOSSOPVSA-N 466.553 4.701 30 40 JJEB CN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C2=C1CCCC2=O 33617110 IGDAGJXHRKLDIG-UHFFFAOYSA-N 474.532 4.886 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc(C)cc2)nc1C 102862670 WKHKEJZXAPCLAA-WOOAAIBNSA-N 480.517 4.702 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102864369 IWNWLZJNQHBPGC-NPJIAGGLSA-N 489.572 4.581 30 40 JJEB COCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC)S/C1=N/c1ccc(C(C)C)cc1 105756941 NWAVTCQSDLAHMH-OZSVZHKOSA-N 469.607 4.815 30 40 JJEB CCNC(=S)N/N=C/c1cc(OCC)c(OCc2ccc(C)cc2)cc1Br 108132676 OSNJDENZYYCYEF-FSJBWODESA-N 450.402 4.553 30 40 JJEB Cc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3F)C(=O)N2C[C@H]2CCCO2)c(C)c1 112362002 GFVNNKVDKGHHJW-AMAAFUHYSA-N 473.545 4.721 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Br)cc2)c1 169690761 OKFGFBGPIXKHNH-OOMJHRBKSA-N 465.347 4.559 30 40 JJEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C(=O)NC1=S 408901795 CKCUGILPJANZHI-OVCLIPMQSA-N 465.333 4.524 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409164854 ORQKZUBLXRKIIF-ODLFYWEKSA-N 483.343 4.578 30 40 JJEB CCCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1 409167404 IPOVQLMOUXJIQR-LQLRGMOSSA-N 479.602 4.572 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc2c(c1)OCO2 409281060 LQZNIZGZNJMAOO-UHFFFAOYSA-N 492.329 4.657 30 40 JJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OC(C)C 409306563 QXRXYIFPICSAKW-UHFFFAOYSA-N 458.356 4.960 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409341600 DVPFFJNQLCFKEM-QFIPXVFZSA-N 481.597 4.770 30 40 JJEB Cc1cc(Br)ccc1/N=C\c1ccc(OCC(=O)N2CCOCC2)c(Br)c1 409383084 ZCUUWWVLDPHBKB-FMCGGJTJSA-N 496.199 4.508 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC#N 1531263563 YQGDYGWBWSXKPL-DHRITJCHSA-N 473.758 4.940 30 40 JJEB CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 937290 BEURPPRGFCZHQF-KPZWWZAWSA-N 453.564 4.590 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(F)cc2)nc1C 3655754 CPVZIYKWSBMCEJ-LJQANCHMSA-N 494.475 4.929 30 40 JJEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccccc1[N+](=O)[O-] 8405371 ABFUJBWTAOBYQM-FPEJUQHSSA-N 474.542 4.798 30 40 JJEB CCCCCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)cc1 8439422 BFDHPJWAUOEUMN-HSZRJFAPSA-N 472.607 4.606 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 9066876 PRODFEWTOANZOM-NPJIAGGLSA-N 462.590 4.748 30 40 JJEB N#CC1(NC(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)CCCCC1 9491986 HKOGYHSHMVQRKN-UHFFFAOYSA-N 463.582 4.762 30 40 JJEB C=CCn1c(SCC(=O)c2ccc(O)cc2O)nc2scc(-c3ccccc3)c2c1=O 9643219 YXPKGWSHRLVPRK-UHFFFAOYSA-N 450.541 4.697 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(CC1(C)C)Nc1ccc3ncccc3c1[C@@H]2c1ccc2c(c1)OCO2 12402410 YVHOLQZICOWOJO-URXFXBBRSA-N 456.498 4.563 30 40 JJEB C/C(=N\Nc1ccc(F)cc1)c1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(F)c1 15188580 FAPLHNLFEBPCJX-STBIYBPSSA-N 452.480 4.902 30 40 JJEB O=C1[C@H](/C=N/CCc2c[nH]c3ccccc23)C(C(F)(F)F)=NN1c1nc2ccccc2s1 19818040 ZRXOMABEDWDRJR-ZXGJNYTGSA-N 455.465 4.972 30 40 JJEB Cc1cc(C(=O)[C@@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccc(OC(F)F)cc1 23175063 UMWNRWKPTGNFGX-QGZVFWFLSA-N 495.482 4.976 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1ccccc1O 408599041 CZLOHEHNZNPXHC-UHFFFAOYSA-N 473.396 4.947 30 40 JJEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2C)C1=O 409150599 CMHMHGPEEHBLPK-XDHOZWIPSA-N 487.375 4.997 30 40 JJEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(C#N)cc1 409290107 QUNZZDVPXWUMED-UHFFFAOYSA-N 460.335 4.629 30 40 JJEB C#CCOc1c(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409311229 YSHSNCMZZCASMO-UHFFFAOYSA-N 488.769 4.668 30 40 JJEB C=CCc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 409330146 JMZWBTKWXZSWQH-YBFXNURJSA-N 490.002 4.942 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 409405524 OFNATWGLMNKGGW-HZVDNRATSA-N 459.304 4.853 30 40 JJEB CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CCCCCC2)C(F)(F)F 2228544 CTUPETODBHMOLQ-QFIPXVFZSA-N 479.524 4.942 30 40 JJEB O=S(=O)(N/N=C/c1c(-c2ccccc2)[nH]c2ccccc12)c1ccc(Br)cc1 3328705 VBDWRSMGNVPVDD-OEAKJJBVSA-N 454.349 4.910 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1OC(C)C 4767163 KDLZEBWBENHNAW-OHOZJJFFSA-N 481.589 4.573 30 40 JJEB CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1 8682484 CCPNBNPNOBGXFV-COENJHERSA-N 485.656 4.673 30 40 JJEB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(C#N)cc4)cs3)cc2)C1 8766567 RYVHPCDNNUUDAU-IAGOWNOFSA-N 480.615 4.601 30 40 JJEB O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1 8861685 VSFUITQTEFDEKJ-PCLIKHOPSA-N 467.514 4.877 30 40 JJEB CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OCC(C)C)c(C)c2)C(=O)C(=O)N1CCCN(C)C 9072709 PNZLZZJDOVMCJM-CZNAVJSXSA-N 494.632 4.802 30 40 JJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(OCc3ccccc3)cc2)no1 9292808 VFPILFNFYRFRGK-QHCPKHFHSA-N 456.454 4.938 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 9463371 BBKTUKOIRDBSQT-DEOSSOPVSA-N 459.498 4.885 30 40 JJEB COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)cc(I)c1OC 9934546 BOWZEXKQVKUKJW-UFFVCSGVSA-N 452.317 4.871 30 40 JJEB C=CCn1c(SCC(=O)NCCc2ccc(OCC)c(OCC)c2)nnc1C1CCCCC1 9984822 VOTABOMVRLEIII-UHFFFAOYSA-N 472.655 4.760 30 40 JJEB C=CCn1c(SCC(=O)N(C)Cc2ccccc2Br)nc2ccc(Cl)cc2c1=O 12581307 UFBJSARYBLFLOW-UHFFFAOYSA-N 492.826 4.749 30 40 JJEB NC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(OC(F)(F)F)cc2)C2=C(CCCC2=O)O1 17143856 SUUBCRLELDUBEF-IBGZPJMESA-N 459.420 4.620 30 40 JJEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1 17180732 RYNHJWWVGCVPEJ-DEOSSOPVSA-N 450.579 4.560 30 40 JJEB C=CCN(Cc1cccs1)C(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl 17880655 BCRCBTJFUVDWJR-UHFFFAOYSA-N 474.055 4.889 30 40 JJEB COc1cc2c(cc1OC)C1=CC(C(F)(F)F)=C/C(=C3/C=C([N+](=O)[O-])C=CC3=O)N1C(C)(C)C2 25179576 KSVHQBIKCUNEEK-HTXNQAPBSA-N 474.435 4.737 30 40 JJEB C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCOc2ccccc2C)SC1=S 26712528 KTQXZBXOSHGVIB-ZHZULCJRSA-N 456.545 4.748 30 40 JJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1F 34689669 YQEXLKQZJMNQFM-UHFFFAOYSA-N 453.568 4.813 30 40 JJEB Cc1cc(N2CCCC2)ccc1NC(=O)CO/N=C(\N)c1ccc(COc2ccccc2F)cc1 58441803 BCRBLFCXPWLGGN-UHFFFAOYSA-N 476.552 4.589 30 40 JJEB CCCCCCCN1C(=O)/C(=C/c2c(NCCC)nc3ccc(C)cn3c2=O)SC1=S 95927178 UJOWNYJMKOFSIV-JXAWBTAJSA-N 458.653 4.996 30 40 JJEB O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2/N=C/c2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 100740869 STXQMSMLAJAHMB-UFFVCSGVSA-N 451.351 4.634 30 40 JJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 102933304 UFPZKZASTGQZFL-SBXHHDGASA-N 473.573 4.701 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c(C)c1 103129430 MVKPAIVZTJRQRU-SBXHHDGASA-N 450.579 4.547 30 40 JJEB CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)S/C1=N/c1ccc(F)cc1 409227615 QVTTXZDBVSACBS-ODJLBJFPSA-N 451.317 4.926 30 40 JJEB COc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1 409297713 XEGLLUSTTMEOKH-UHFFFAOYSA-N 465.351 4.766 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2sc3c(c2c1=O)CC[C@H](C)C3 630228 BCZKHPGMRGRBBS-AWEZNQCLSA-N 467.616 4.702 30 40 JJEB C=CCn1c(SCC(=O)N2c3ccccc3C[C@@H]2C)nc2sc3c(c2c1=O)CCCC3 3286534 SORSUZISPVPTQA-HNNXBMFYSA-N 451.617 4.593 30 40 JJEB Cc1cc(C)nc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc3c(c2)OCCO3)n1 12583455 DDCXPDDZXKDSHC-HSZRJFAPSA-N 471.561 4.559 30 40 JJEB NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCC1CCN(Cc2ccccc2)CC1 13693093 OBEZAUJLEYEQPS-UHFFFAOYSA-N 458.631 4.624 30 40 JJEB O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)n1nc(SCc3ccccc3F)nc1N2 17177815 NJKHUZHGSRIRFO-FQEVSTJZSA-N 451.483 4.640 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20227824 DDLPHAYBNCNJBY-VWLOTQADSA-N 462.590 4.870 30 40 JJEB C=CCn1c(S[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1 23043104 IRTMJWHDQSCVCY-FDDCHVKYSA-N 492.626 4.564 30 40 JJEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2cccc(C)c2)c(OCC)c1 35419268 PUPVUYPHMJHGLG-FSJBWODESA-N 450.402 4.553 30 40 JJEB CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 100973921 ONJNWEFFNSZXOW-QZOVRRJPSA-N 485.812 4.784 30 40 JJEB O=C1C(=O)N(c2cccc(Br)c2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1 101104149 GWXSCKSQTDAIDJ-NHFXJNLRSA-N 479.286 4.984 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 102534222 YQORIEVFHQYPCS-HOGKFDNTSA-N 493.903 4.664 30 40 JJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccc(OCc3ccccc3)cc2)no1 102554147 PMYZERAVSFFUTJ-AYWGPLOBSA-N 456.454 4.781 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc(Br)cc1 102716204 GAXJNXMYEVZJAO-JBCNATCCSA-N 488.378 4.613 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1 102879955 GBVDJNIGEGEVKW-IUKMQXEJSA-N 473.525 4.946 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC 408812858 NOBUNAVJMJAJFT-NTUHNPAUSA-N 481.719 4.887 30 40 JJEB C#CCOc1c(Br)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC 408961018 LAKSGVRVNWSWBF-LDADJPATSA-N 457.349 4.670 30 40 JJEB CCOC(=O)Cn1c(C)c(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)c2ccccc21 409069159 LPAYFNJCOKWUJW-WAWHQBRESA-N 491.569 4.835 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409346358 KVNQGAQMRIDIMN-MRXNPFEDSA-N 484.025 4.902 30 40 JJEB CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1cccc(CC#N)c1 1671300767 IAQBUAILSQFRMU-JOCHJYFZSA-N 455.377 4.925 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c1 3566486 IVSMUUVQRGVLRH-UHFFFAOYSA-N 475.522 4.702 30 40 JJEB Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1 9275702 WFUYDOOUYCYNIP-AREMUKBSSA-N 486.616 4.834 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 9313068 XZQOCXBBFZTTTE-VOIUYBSRSA-N 470.481 4.697 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccccc3F)ccc2O1 9471396 KZEOXQOCBPLVPA-SSOJOUAXSA-N 457.501 4.970 30 40 JJEB CCOc1c(Br)cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC 9506940 BGJLURNRGPPXKF-IZZDOVSWSA-N 494.407 4.537 30 40 JJEB N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F 10317037 HEUBYEOCMLFHHR-UHFFFAOYSA-N 453.499 4.876 30 40 JJEB CCCOc1c(OC)cccc1[C@H]1Nc2ccccc2NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 14943512 YOEYAEOKPLRTHV-PNDGYVOYSA-N 450.535 4.715 30 40 JJEB Cc1sc(-n2c(C)cc(/C=C3/C(=O)NC(=S)N(c4ccc(F)cc4)C3=O)c2C)c(C#N)c1C 15225885 MYMLGJPJLHRZJV-GRSHGNNSSA-N 478.574 4.615 30 40 JJEB COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C(C)C)cc2)cc(OC)c1OC 18198168 RZMJXSZPBRQXDB-IQGLISFBSA-N 474.561 4.843 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 19904472 FYWGCWGUKZSFJN-QYBDOPJKSA-N 465.546 4.920 30 40 JJEB C#CCN1C(=O)S/C(=C\c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C1=O 27332781 MHMVGUWYQZGYGQ-JMIUGGIZSA-N 483.343 4.578 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1[C@@H](C)Oc1ccccc1 32604380 DXVAVIACIWVITP-OAHLLOKOSA-N 458.971 4.997 30 40 JJEB CCCCN1C(=O)CC[C@@H](C(=O)OCc2cn3ccccc3c2C#N)[C@@H]1c1ccccc1OC 32899043 IGEALGKYWOANFC-RLWLMLJZSA-N 459.546 4.643 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@H](C)NC(=O)c1ccccc1F 35079453 SNEVOFGNOZESQW-KRWDZBQOSA-N 481.597 4.696 30 40 JJEB C/C(Cl)=N/OC(NC(=O)Nc1nnc(-c2ccccc2)s1)(C(F)(F)F)C(F)(F)F 100691624 AENMWOCPXMSWIW-FFFWXYFFSA-N 461.775 4.736 30 40 JJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)ccc1OCC(C)C 102175291 JKGPWTDHAHPVBO-ZHHPLPSFSA-N 470.997 4.667 30 40 JJEB O=C1C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@H](c2ccco2)/C1=C(\O)c1ccco1 102886082 NBBZVQGQFCJBHI-GROYHEBESA-N 483.502 4.782 30 40 JJEB OC(C/C=N\N=C/CC(O)(C(F)(F)Cl)C(F)(F)Cl)(C(F)(F)Cl)C(F)(F)Cl 104302796 WZVCDNUTHWTVSU-JMKAPJPZSA-N 481.982 4.612 30 40 JJEB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1)c1ccccc1 222858771 CKHLQGBPEFPJLF-HXUWFJFHSA-N 473.598 4.853 30 40 JJEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cccc1OC 408535271 VOAZAJCCZNSWNA-PDGQHHTCSA-N 458.923 4.588 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 408702712 PCMCOCAXIPIEKO-FQEVSTJZSA-N 458.352 4.843 30 40 JJEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)cc1OCC 408738843 PCOLYTXYPQKTDL-JAIQZWGSSA-N 474.966 4.881 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 409291339 PMOBTAZUMHCAEI-UHFFFAOYSA-N 463.719 4.900 30 40 JJEB COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccccc1Cl 409407230 STVDKHBZRSDBFY-MFRYECHYSA-N 471.340 4.722 30 40 JJEB Cc1ccccc1NC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccc(Cl)cc1 2312412 SAYLIYLRJVWQIO-UHFFFAOYSA-N 450.951 4.720 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2Br)nc2sc(C)c(C)c2c1=O 2395031 XHCAHVBIIKNVPQ-UHFFFAOYSA-N 464.410 4.754 30 40 JJEB N#Cc1c(NC(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)sc2c1CCCC2 3246903 DIEMLHRHWZEHFV-CQSZACIVSA-N 485.660 4.728 30 40 JJEB C=CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1nc(-c2ccccc2)cs1 3429502 JYVCGQUMFJWEBL-UHFFFAOYSA-N 481.643 4.738 30 40 JJEB CCOC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 8818225 WCDAPHGAQCARHK-HPNDGRJYSA-N 488.529 4.923 30 40 JJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1 9661949 AIRMAAKHAFRZRL-QGZVFWFLSA-N 492.992 4.861 30 40 JJEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)NCCc1ccccc1 9846355 BRBKBDCVOQUBRC-OJEZVBBGSA-N 471.626 5.000 30 40 JJEB COc1cc([C@@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3onc(C)c32)ccc1O 13552865 ZUAJOJPWYWRXNU-GYCJOSAFSA-N 462.502 4.673 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)cc2)cc1Cl 16733453 RCQDMIXYFMDRBI-HSZRJFAPSA-N 470.997 4.967 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20264482 IPJPEAXUKWPWPD-HSZRJFAPSA-N 454.567 4.687 30 40 JJEB Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cc(Br)c(N3CCOCC3)o2)S1 59302452 SJQGNUAZGZHQOX-YBEGLDIGSA-N 482.787 4.732 30 40 JJEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C(=O)N1CC 408930656 AFESSLVAYYTBLM-XXZJRBTDSA-N 488.009 4.987 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(Br)o3)S2)cc1 408950028 DDLDHUNZVLBPOZ-GHXNOFRVSA-N 458.131 4.705 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccc(Cl)cc3)cc2Br)C1=O 409143067 YVRZJUDEVGLGQZ-RQZCQDPDSA-N 477.742 4.769 30 40 JJEB COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Cl 409171828 BJVIIKDWSRCPAZ-CAOOACKPSA-N 477.325 4.653 30 40 JJEB Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccncc1 409280247 JWKDZDAMGJPOAS-UHFFFAOYSA-N 464.367 4.967 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(Br)c1 409294784 BYCHXWSHGOFHLS-UHFFFAOYSA-N 485.563 4.725 30 40 JJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409330239 KHJRTAWNYDZITJ-UHFFFAOYSA-N 458.971 4.744 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409356303 GDWCWUAKVONTAI-HSZRJFAPSA-N 493.633 4.639 30 40 JJEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)O 409403779 MWPUYTLZEXDASX-GOSISDBHSA-N 483.524 4.535 30 40 JJEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@H](c2coc4ccccc4c2=O)CC(=O)O3)C1=O 1081801643 FOJOBXYGSSCTEG-KCDOPAPYSA-N 466.445 4.859 30 40 JJEB COc1ccccc1-c1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]3c1ccccc1 2430650 RVOUPMLGUQRJDD-NRFANRHFSA-N 452.514 4.967 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2OC(F)F)nc2sc(C)c(C)c2c1=O 3282195 JRZDBGSCHXAOFH-UHFFFAOYSA-N 451.520 4.593 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 4766243 ZQJRTIOYQNBYIX-DQLWACAZSA-N 481.589 4.574 30 40 JJEB COc1ccccc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2 6077333 DGTIXHCMUSFQSI-CRICUBBOSA-N 455.514 4.684 30 40 JJEB Cc1cc(NS(=O)(=O)c2ccc(/N=C(\O)c3oc4ccc(F)cc4c3C)cc2)nc(C)n1 8826170 BGWBSBMIQPCHMI-UHFFFAOYSA-N 454.483 4.724 30 40 JJEB COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@H]4c2ccccc2)cc1 9209657 XCCFIGMDZNBJLG-GHSKZQDZSA-N 479.496 4.675 30 40 JJEB N#C[C@@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 9348409 KCGCZSQVEHYWGY-JOCHJYFZSA-N 489.023 4.666 30 40 JJEB C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc12 9459294 YRWFPOQVLXIBAB-NNSKLCRTSA-N 480.547 4.939 30 40 JJEB O=C(O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 12376326 UUYYUTWKNLIABH-DSWYMIRZSA-N 491.544 4.727 30 40 JJEB C/C(O)=N\c1ccc2c([C@@H](C(=O)O)N3CCN(c4cc(C)c5ccccc5n4)CC3)c[nH]c2c1 31807307 YSRZOCOVWFNKJA-VWLOTQADSA-N 457.534 4.580 30 40 JJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1cc([N+](=O)[O-])cc2c1OCOC2 33659168 JXWKZPYOABXHNP-UHFFFAOYSA-N 474.926 4.764 30 40 JJEB Cc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c2C)cc1Br 112265243 NGJGENBWJBPZQL-PFJLZUMASA-N 466.379 4.696 30 40 JJEB Oc1c(Br)cc(Br)cc1C=Nn1c(S)nnc1C1CCCCC1 245241462 FAZHUQWYBHQSCM-UHFFFAOYSA-N 460.195 4.727 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Cl 408813809 OXAFDZOLLAFSHG-MDWZMJQESA-N 451.693 4.878 30 40 JJEB CCCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)S/C1=N\c1ccc(C)cc1 408910744 HRFVVUAEGPDULM-FTJNEJEMSA-N 466.563 4.754 30 40 JJEB O=C(O)COc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409280080 IMAQBGKXWSKERT-UHFFFAOYSA-N 484.350 4.552 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409362906 UBOXKHQXGQBRMQ-UHFFFAOYSA-N 494.379 4.571 30 40 JJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)C 409408531 YFBGZYUVBHGPPE-UHFFFAOYSA-N 458.474 4.650 30 40 JJEB COc1cccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)cc3)c3nc4ccccc4nc32)c1OC 2393834 OHIWYAHKXLRIOO-WKULSOCRSA-N 480.528 4.627 30 40 JJEB O=S(=O)(CN/C(=N\C(=S)Nc1ccc(Br)cc1)c1ccccc1)c1ccccc1 4890589 CMMXUZJXXVZVTH-UHFFFAOYSA-N 488.432 4.614 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 8441455 SGCUAWMMHUEDKY-QOKIKDITSA-N 477.557 4.556 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(C)cc2)nc1C 8743928 GPNBRRHXJWFCIH-HXUWFJFHSA-N 492.553 4.728 30 40 JJEB COc1ccc(CN(Cc2ccco2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)cc1OC 8918142 OIAIVSIIVUZNCT-CKIDCGGYSA-N 495.616 4.826 30 40 JJEB biogenic CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)ccc1O 9312661 OXIAWAIBRABKKT-CLYVBNDRSA-N 499.563 4.935 30 40 JJEB biogenic COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(C5CCCCC5)c4ncn3n2)cc1OC 9410769 VZKXTRYKLGJBGY-UVHMKAGCSA-N 462.554 4.769 30 40 JJEB COc1ccccc1/N=C1\S[C@@H](c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(F)c(C)c1 12584889 QQARYROOBWBHFX-KFHWJWAOSA-N 470.547 4.836 30 40 JJEB O=C1CCCC2=C1C(c1ccc(OS(=O)(=O)c3ccc(F)cc3)cc1)C1=C(CCCC1=O)O2 15225259 AHTPONXIOUKKDT-UHFFFAOYSA-N 468.502 4.721 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)c1 20230029 NFHSVLNWEJVJPY-XMMPIXPASA-N 450.579 4.704 30 40 JJEB C#CCOc1c(Br)cc([C@H]2NCCc3cc(OCC)c(OCC)cc32)cc1OC 20494597 QGWLRKFYBIJAGV-JOCHJYFZSA-N 460.368 4.502 30 40 JJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2C2CCCCC2)cc1 33675842 YQJLFGVPMIKLPF-GOTSBPSXSA-N 499.658 4.599 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3ccccc3)c2c1 35164247 LENOHKJUTPLSOY-HHHXNRCGSA-N 466.537 4.926 30 40 JJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)cc1 102857676 RROVNPCCQZUODK-MOBKVPTQSA-N 456.970 4.501 30 40 JJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(OCC#N)c(OC)c3)S2)cc1 408751868 DCAJRJDQBQGNDG-PDGQHHTCSA-N 472.364 4.814 30 40 JJEB C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OC 408899984 WRZCZLWNSVNKFW-UHFFFAOYSA-N 483.992 4.811 30 40 JJEB C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCC(C)CC3)c3c(CC)cccc23)C1=O 409138696 GRVIOKOYCAIITH-STZFKDTASA-N 451.592 4.685 30 40 JJEB O=C(O)COc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1 409280919 MNUVZYVECQKDCV-UHFFFAOYSA-N 473.872 4.809 30 40 JJEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cccc([N+](=O)[O-])c1O 409284558 TZIZHFNOFCMXPO-UHFFFAOYSA-N 460.833 4.959 30 40 JJEB Cc1ccc(/N=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)c(Br)c1 409380272 AWSCQVQSYQJZSV-FMCGGJTJSA-N 496.199 4.508 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC 1531285417 WXEQMVAGSFKDGZ-YDZHTSKRSA-N 473.327 4.691 30 40 JJEB CCOC(=O)COc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382768 KYWXMRRJHJVEQZ-RWPZCVJISA-N 491.931 4.550 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C 6444601 KVPANABJWPJIIT-NFQMXDRXSA-N 491.584 4.563 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1cccc(Cl)c1 9273412 ZFXVWEXYNHRYGE-MOBKVPTQSA-N 456.970 4.502 30 40 JJEB Cc1nc(N2CCN(CC(=O)N(c3ccccc3)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 9340273 IFARGZADYWFVCT-UHFFFAOYSA-N 495.627 4.600 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(OC)cc1 9462175 ADZKWBCBFNUCGY-AREMUKBSSA-N 487.552 4.807 30 40 JJEB Cc1cc(S(=O)(=O)/N=C2\C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)ccc1Cl 11616121 NHLJZXOZQNXVHU-SZXQPVLSSA-N 480.929 4.717 30 40 JJEB CC(C)(C)c1ccc(OCCCC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1 12855586 HMJHPPRILDLDMA-UHFFFAOYSA-N 459.594 4.532 30 40 JJEB O=C1CCCC2=C1[C@@H](c1ccc(F)c(Br)c1)c1c([nH]n(-c3ccccc3)c1=O)N2 18199299 XDNRXDHBIKGAOT-GOSISDBHSA-N 454.299 4.632 30 40 JJEB COc1cc(/C=C2\Oc3c(ccc(O)c3CN3C[C@H](C)C[C@@H](C)C3)C2=O)cc(OC)c1OC 20611207 SOWGZLUYFLHDDA-XPCOPAOTSA-N 453.535 4.512 30 40 JJEB biogenic CN(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 102598007 KQMFCLOSQKOUCS-HOGKFDNTSA-N 477.904 4.941 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)c(C)c4)[C@H]3c3ccco3)sc2c1 102726062 ZTVPBZYRKUTJAH-JBCNATCCSA-N 476.510 4.841 30 40 JJEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCC(=O)Nc1ccccc1 408591764 KHBHCCAUVSHHSV-DHRITJCHSA-N 469.881 4.825 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccc(C)cc3)c(OCC)c2)C1=O 409092334 UPBZXBHLULEZBQ-JCMHNJIXSA-N 495.597 4.930 30 40 JJEB C#CCOc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cccc1OC 409293877 JRJHWWUEJMEHFY-UHFFFAOYSA-N 479.492 4.721 30 40 JJEB C/C=C1/C[N@@+]2(CC(=O)c3ccc4c(c3)CCN4C(C)=O)CC[C@@]34C(=Nc5ccccc53)/C(=C/O)[C@H]1C[C@@H]42 524729045 AOEXHKHPSMCYAC-ZZRHPHRNSA-O 494.615 4.813 30 40 JJEB biogenic CC[C@H](C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1 2394760 PLPPYIJHFCBASS-UGKGYDQZSA-N 471.605 4.770 30 40 JJEB COc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 2757495 VLGGXHXTCSDFCZ-RUZDIDTESA-N 461.558 4.921 30 40 JJEB CCc1sc2nc(SCC(=O)N[C@@](C)(C#N)C(C)C)n(Cc3ccc(C)cc3)c(=O)c2c1C 3352520 XFCWCYQUHJSSHQ-VWLOTQADSA-N 482.675 4.832 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C 24081278 ALMOQOKAZHKGFW-QFIPXVFZSA-N 456.970 4.577 30 40 JJEB C=CCN1C(=O)/C(=C/c2c(N[C@H](C)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S 27026026 WGSYTGTXZLEMQC-BAACNHRGSA-N 462.600 4.563 30 40 JJEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 32776960 LDLLODDEYSIMOR-UHFFFAOYSA-N 487.979 4.896 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Br)cc2)cc1 102531340 XCIUAQWYOOZZND-NHFXJNLRSA-N 468.303 4.673 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc(C)cc1 102724524 OTAPCHGVDZKWNS-IUKMQXEJSA-N 464.606 4.854 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OCC)cc2)cc1 102860818 LRVVKHCXFIHJHK-IUKMQXEJSA-N 489.572 4.583 30 40 JJEB N#Cc1c(N)nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C#N)c1-c1ccsc1 215737507 ABMQNJLNGNRBCH-UHFFFAOYSA-N 475.477 4.765 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccccc1Cl 408723408 VSBCUKSAIUKXGF-KTSWZBFISA-N 464.949 4.849 30 40 JJEB CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2O)S/C1=N/c1ccc(N2CCCCC2)cc1 408929401 YMOLDTPIQQFIJP-BRBBDLJVSA-N 452.536 4.915 30 40 JJEB CCOc1c(Br)cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC 409135359 YTHQWTCPFNAUSY-YBEGLDIGSA-N 495.782 4.910 30 40 JJEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(I)c1OCC(=O)O 409208058 ALTVMKMICIGMAC-UFFVCSGVSA-N 453.276 4.521 30 40 JJEB CCOc1cc(/C=N/N2C(=O)CSC2=S)cc(Br)c1OCc1ccc(F)cc1 409340419 WVWRWQNUMNFOTC-LSFURLLWSA-N 483.384 4.760 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409343846 HZNZJZKPCUEOTB-IBGZPJMESA-N 477.634 4.865 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409366497 SVIVYPPCQNEREJ-HNNXBMFYSA-N 487.988 4.787 30 40 JJEB C=CCn1c(CC)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Br)cc1 8738168 ZBVIXQFOXVTYMG-UHFFFAOYSA-N 460.335 4.795 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C)cc1 9357332 YFPNHSXZAAXGTE-DEOSSOPVSA-N 451.563 4.953 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(C3CC3)c2C)nnc1[C@H]1COc2ccccc2O1 9461529 JPKLUNWWLPJABW-JOCHJYFZSA-N 450.564 4.705 30 40 JJEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1 11612175 ULQXJBWOOIRRPQ-UHFFFAOYSA-N 453.589 4.734 30 40 JJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Br)cc1F 14133327 XRBINCFABGPUDM-UHFFFAOYSA-N 491.386 4.984 30 40 JJEB CN1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(Cl)cc2)CC1 19944136 QNXFWKPFTRHWLX-HHHXNRCGSA-N 493.051 4.730 30 40 JJEB C=CCn1nnnc1NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1 22110815 BLJVBQYDYGOTEZ-UHFFFAOYSA-N 478.778 4.865 30 40 JJEB O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2cccnc2)/C1=C(\O)c1ccccc1 102868919 MVCRSHOATWHCJL-YDJIHCHBSA-N 486.578 4.852 30 40 JJEB COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)c1 103990959 QXNXFKCPYBKJRF-IOUQRVAPSA-N 469.537 4.683 30 40 JJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1cccc(C(=O)O)c1 408913991 WTMDQXNOYUWBND-GATIEOLUSA-N 470.869 4.765 30 40 JJEB C[C@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl)C(=O)O 409290567 ULJYLPDGGRWFGQ-HNNXBMFYSA-N 453.926 4.832 30 40 JJEB Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 2247421 NPAUAXMGNNOFBA-AMVVHIIESA-N 472.911 4.771 30 40 JJEB Cc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(C#N)cc2)c1C 3305939 QTVSORWLXUCWKF-VWLOTQADSA-N 473.598 4.546 30 40 JJEB C=CCN(CC(=O)Nc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1C(F)(F)F 3355228 KEHJWMGAGWYORA-UHFFFAOYSA-N 454.514 4.818 30 40 JJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1CCCc2ccccc21 3360305 OCAOVLRBAOJWJL-UHFFFAOYSA-N 454.983 4.768 30 40 JJEB C=CCN(C(=S)Nc1ccc(C)cc1)[C@H]1CC(=O)N(c2ccc(OCCCC)cc2)C1=O 8450817 VXHRZFURZFXJBR-QFIPXVFZSA-N 451.592 4.691 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 9065558 AJJNXRCXSFFKJD-FQEVSTJZSA-N 462.483 4.689 30 40 JJEB COc1cc(OC)c([C@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1OC 9486597 UTQFPUUAAXRLTA-OYLFLEFRSA-N 462.502 4.673 30 40 JJEB N#Cc1ccc(CN2CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)cc1 9850886 OMADIKBTJZTOCA-UHFFFAOYSA-N 478.640 4.704 30 40 JJEB Cc1ccc(SCC(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)cc1C 13108973 VQHMVFQYTWQYJX-UHFFFAOYSA-N 451.548 4.509 30 40 JJEB Cc1ccc(N/N=C2/C(=O)N(c3nc(C(C)(C)C)cs3)N=C2c2ccccc2)cc1[N+](=O)[O-] 13601501 JMRDQYFVXMPKQM-LHLOQNFPSA-N 462.535 4.876 30 40 JJEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1 102541184 DEIAQNIVKAQGDY-IUKMQXEJSA-N 474.557 4.540 30 40 JJEB COc1cc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C 102883746 CQJZBVORCPZBRV-HOGKFDNTSA-N 466.490 4.636 30 40 JJEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(Cl)cc1 102892891 AYHZSZXMUZDMDY-IUKMQXEJSA-N 490.987 4.902 30 40 JJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408737617 DXYYIUMOHKJDCS-SRZZPIQSSA-N 498.364 4.566 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)c(OCC)c2)C(=O)NC1=S 408901994 DIRQXSLXOMXSRM-PXLXIMEGSA-N 472.566 4.630 30 40 JJEB COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1cc(C)cc(C)c1 408945761 XEQVNZJNPQYYJW-CAOOACKPSA-N 477.298 4.812 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)O)c(Br)c3)S2)cc1 408960556 GUSYFQRPMKBONT-OVCLIPMQSA-N 481.755 4.766 30 40 JJEB CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1O 409281414 MGSYZEGUMIJHHV-UHFFFAOYSA-N 455.470 4.805 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1F 409285289 NDUCRABVXWXMSX-UHFFFAOYSA-N 457.347 4.733 30 40 JJEB CCOc1cc(C)c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC 409301251 AJZLKESQJKUVQQ-UHFFFAOYSA-N 458.356 4.709 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccc(O)c2)cc1 1413533 ZWOZHZJBBFHULO-RUZDIDTESA-N 468.509 4.703 30 40 JJEB CCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F 2050079 SZVDQYQOEDZSCB-HXUWFJFHSA-N 485.915 4.816 30 40 JJEB biogenic CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2I)C2=C(CCCC2=O)N1 3098445 BHFRYIVUHFSFSM-HXUWFJFHSA-N 477.342 4.745 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)c1 8836641 BFCZQYTVVHOXPY-NRFANRHFSA-N 479.330 4.631 30 40 JJEB C=CCN1C(=O)/C(=C\c2cc(OCC)c(O)c(Br)c2Br)SC1=S 8861153 FQRLTGRSYJHUQO-JXMROGBWSA-N 479.215 4.703 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccc(Cl)cc2)nc1C 8996655 JDUOIZYHEMJQQZ-GOSISDBHSA-N 498.944 4.683 30 40 JJEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(C#N)cc2)ccc1Cl 9349343 JWKIAAGCJWFGLO-UHFFFAOYSA-N 469.925 4.984 30 40 JJEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)s1 9375234 UVPCRCAMDQJWAX-SFHVURJKSA-N 484.375 4.696 30 40 JJEB C[C@@](C#N)(NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3)C1CC1 9509220 DMXIRKQWVWBDCN-VWLOTQADSA-N 478.643 4.617 30 40 JJEB CCC(=O)C1=C(c2ccc(C)cc2)N(C(=O)CC)n2c(Cc3ccc(OC)cc3)nnc2S1 9737529 OZYWVLOHXIXHGR-UHFFFAOYSA-N 462.575 4.514 30 40 JJEB COc1cccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)c1 13080593 BZRWODFHRRDCOO-SIBVEZHUSA-N 469.541 4.992 30 40 JJEB CCOc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)/C=C/c3ccco3)cc2)cc1 13575640 ISIVGCLFGJXHRL-BUHFOSPRSA-N 475.497 4.719 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OCC 13955248 VAZNPNBFWDZNFB-WJDWOHSUSA-N 481.020 4.911 30 40 JJEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20057911 ZQUGNTRKVCCPSQ-QHCPKHFHSA-N 483.008 4.548 30 40 JJEB C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 26770617 RDAZVJJOLMFPEC-QFIPXVFZSA-N 464.978 4.715 30 40 JJEB O=C(/C(=C\Nc1cc(Cl)ccc1C(=O)O)c1nnnn1-c1ccccc1)c1ccc(F)c(F)c1 101000943 DHFCUBLSNKYNBP-SFQUDFHCSA-N 481.846 4.628 30 40 JJEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1c(C)cccc1[N+](=O)[O-] 101416221 AFKDZNXMCWJKAG-MOHJPFBDSA-N 454.899 4.871 30 40 JJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 102368628 ISKHTIOXVFPPAF-NPJIAGGLSA-N 464.606 4.971 30 40 JJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102646753 FYQWNIMULKKARD-KXCNXCNDSA-N 453.538 4.983 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 102771193 LQSYHLIDDKKMIS-NGAXIMOQSA-N 482.580 4.740 30 40 JJEB COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OS(=O)(=O)c1ccc(C)cc1 408890190 PLAMDGODAQDIOY-JCMHNJIXSA-N 480.567 4.663 30 40 JJEB Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccccc3OCc3ccccc3C#N)C2=O)cc1Cl 408988147 HEQUJKMGPRXUSE-MTJSOVHGSA-N 471.900 4.766 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCc2cccc(F)c2)S1 409085249 WVUOBIHJRBXMNR-ZHZULCJRSA-N 469.534 4.753 30 40 JJEB CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C#N)cc3)C2=O)ccc1Cl 409158258 ODGBGJSEYMUJKZ-RGVLZGJSSA-N 497.960 4.844 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1Cl 409291513 XSYKZUNJRZKWTD-UHFFFAOYSA-N 463.719 4.900 30 40 JJEB CCOc1c(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409301203 DGDJACAGWYWIRG-CYBMUJFWSA-N 473.327 4.862 30 40 JJEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O 409403780 MWPUYTLZEXDASX-SFHVURJKSA-N 483.524 4.535 30 40 JJEB CCOC(=O)[C@@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531384000 TYHQKVWRSWOBQS-TXMABLNQSA-N 475.932 4.930 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2)cc1OC 1413315 KDVFMGKIVOKDIZ-DEOSSOPVSA-N 461.489 4.664 30 40 JJEB CCOC(=O)C1=C(N)N(c2cccc(C)c2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1 1436915 PWPJGIJFLGFKJP-QHCPKHFHSA-N 460.574 4.984 30 40 JJEB CCOc1ccc(/C=N/n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1 2256673 GQOHJVGYYJQQDJ-WCMJOSRZSA-N 482.519 4.517 30 40 JJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1OC 8445241 YTOOHMDOBVYUNF-LICLKQGHSA-N 481.357 4.836 30 40 JJEB CC(C)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Sc2ccccc2C#N)cc1 9254929 HMHOHZSXNSXPGA-UHFFFAOYSA-N 451.573 4.648 30 40 JJEB C=CCc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc(OC)c1O 9310613 POPIEPRQZYFNCD-UHFFFAOYSA-N 470.550 4.878 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 9350458 CGJVIUKPOVSPJA-WXTAPIANSA-N 482.536 4.748 30 40 JJEB O=C(C[C@@H]1S/C(=N/c2ccc(Cl)c(F)c2)N(C2CC2)C1=O)Nc1cccc([N+](=O)[O-])c1 9508418 RLHYHFDEOYEFMA-OVJLLXBISA-N 462.890 4.510 30 40 JJEB COc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c(OC)c1OC 12408358 QQERJCLTXBVLLB-RNODOKPDSA-N 482.924 4.728 30 40 JJEB C=C(C)CSc1nnc(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)s1 12760904 FLBVONFQFKYVTF-HNNXBMFYSA-N 498.721 4.500 30 40 JJEB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1sc3c(c1C#N)CCC3)CC2 35413517 BYECEPOKOFYBDE-XMMPIXPASA-N 479.627 4.773 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 102859462 UNXBRKVHTIFVDB-JBCNATCCSA-N 492.509 4.541 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)cc2)nc1C 102928402 LKKNZHSHQOCTRJ-GHNGSUTGSA-N 498.944 4.526 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2792834 RVQBDHQEBDXGSM-GAJHUEQPSA-N 482.558 4.598 30 40 JJEB C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccc(C(=O)OCC)cc3)nc21 3656477 KDWLCQBXGFPBOL-HXUWFJFHSA-N 475.574 4.852 30 40 JJEB CN(C)c1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NC[C@H]3CCCO3)c2C#N)cc1 6147966 CGUZPRYVPUBYMI-JOCHJYFZSA-N 472.614 4.741 30 40 JJEB CCOc1ccc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc1I 8958860 VRZALVNIGFUFGR-BOPFTXTBSA-N 464.328 4.890 30 40 JJEB CN(C)S(=O)(=O)c1ccc(-c2csc(N/N=C/c3ccc(Cl)cc3Cl)n2)cc1 9019674 HTUOPPZBYBGINQ-UFFVCSGVSA-N 455.392 4.813 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OCC 9275715 FXLAVGZZDAYOPP-ZHHPLPSFSA-N 486.996 4.511 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3cccc(Cl)c3)ccc2O1 9331805 LOGURDIKTHQRQL-CWTRNNRKSA-N 452.919 4.903 30 40 JJEB C=CCN1C(=O)[C@](O)(CC(=O)c2c(C)c(C)c(C)c(C)c2C)c2cc(Br)ccc21 10059124 PGUCNXJPFOPJTQ-DEOSSOPVSA-N 456.380 4.984 30 40 JJEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2ncc(C)s2)ccc1Cl 10555996 MXBJPCHFJSCCGH-UHFFFAOYSA-N 465.959 4.878 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 12467826 PRSKJHGISOJUOT-VWLOTQADSA-N 471.557 4.633 30 40 JJEB C=CCc1ccccc1OCCn1cccc1/C=C1/C(=O)N(c2ccc(F)cc2)C(=O)N=C1O 17044664 HHCRWBWJQFEVSM-OQKWZONESA-N 459.477 4.941 30 40 JJEB N#Cc1c(N)nc(SCC(=O)NCc2ccc(Cl)c(Cl)c2)c(C#N)c1-c1cccs1 19852380 KBCIWTOSSXRTNQ-UHFFFAOYSA-N 474.398 4.851 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(F)cc1 20390917 ZZJYGABISIUHQQ-HSZRJFAPSA-N 454.542 4.533 30 40 JJEB Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccc(C)cc5)CC4)o3)o2)cc1 33011582 TXEPULQGVBHKPM-UHFFFAOYSA-N 482.540 4.965 30 40 JJEB C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl 33605740 PJZBYDQASVHBHG-HXUWFJFHSA-N 490.073 4.786 30 40 JJEB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1sc3c(c1C#N)CCC3)CC2 35413519 BYECEPOKOFYBDE-DEOSSOPVSA-N 479.627 4.773 30 40 JJEB CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(C#N)c1C 59294547 DEFQBCREBCDOSY-PKNBQFBNSA-N 451.460 4.925 30 40 JJEB Cc1c(CCOC(=O)C23C[C@H]4C[C@@H](CC(C)(C4)C2)C3)sc[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1 102139993 PWFLGDVSMNVKQS-UFINEARASA-N 483.610 4.827 30 40 JJEB OC(C(F)(F)F)(C(F)(F)F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 103538595 QWJZWOBJQSURLV-GSVOUGTGSA-N 452.060 4.877 30 40 JJEB CCn1c(SCC(=O)Nc2sc(C(C)=O)c(C)c2C#N)nnc1-c1ccc(Cl)cc1 107992387 DRCSPZWQRQCUPT-UHFFFAOYSA-N 459.984 4.793 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccccc1O 408599863 NAPGOMGTOBOVNX-UHFFFAOYSA-N 459.369 4.638 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1cccc(F)c1 408695320 RQKDZNMNLYNHGA-HYARGMPZSA-N 478.520 4.546 30 40 JJEB COc1cc(/C=N/Nc2nc(C)c(C)s2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 408951017 KRNKWHLRTWGYGE-SRZZPIQSSA-N 451.957 4.636 30 40 JJEB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)c(Br)c1 844719 OSWAOUFHJSHFRE-FGEXJBCWSA-N 472.338 4.507 30 40 JJEB biogenic COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(O)cc2)cc1OC 870772 VXVWJSQVMDSRPG-AFMDSPMNSA-N 477.557 4.723 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 8817655 WWJCPVMMONSPEZ-XMMPIXPASA-N 458.514 4.656 30 40 JJEB CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O 9043845 UZXPYXGSWMIFJF-NRFANRHFSA-N 480.542 4.656 30 40 JJEB CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 9763356 PESRAOJLJOFCKY-YIGGXCJMSA-N 483.924 4.843 30 40 JJEB CCOc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1 15837613 FEQYHPLGJQDQJK-FOCLMDBBSA-N 474.542 4.638 30 40 JJEB CCc1ccc(NC(=O)c2sc3nc(N)c(C#N)c(-c4ccc(OC)c(OC)c4)c3c2N)cc1 20025950 SKQQNDXAODEFGK-UHFFFAOYSA-N 473.558 4.831 30 40 JJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1cccc(Cl)c1 20309122 HHCUJNBRZDYWRR-JOCHJYFZSA-N 464.949 4.729 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccnc1 20395024 RHRHUSPQKALZDX-SANMLTNESA-N 485.584 4.581 30 40 JJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccc(F)cc1 33579385 DQNDIMRZMZFICV-VROXFSQNSA-N 475.274 4.925 30 40 JJEB O=C1N/C(=N\S(=O)(=O)c2cccc3ccccc23)S/C1=C/c1ccc(Br)cc1 72317235 CGDLWHGPJPVPDU-SFQUDFHCSA-N 473.373 4.551 30 40 JJEB CCCCCCCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccccc2)cc1 95597865 PRJHMKLKNQBIMA-UHFFFAOYSA-N 469.589 4.856 30 40 JJEB CCCCOc1ccccc1[C@@H]1C(C(=O)O[C@H](C)CC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2 102009582 VVGKVIVMULHCIP-JLZXMEHYSA-N 483.605 4.820 30 40 JJEB O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1 102642681 FGOZJTXOJRXJDF-DPGTYXLWSA-N 476.754 4.703 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3c(C)n(C)n(-c4ccccc4)c3=O)[C@@H]2c2ccccc2F)cc1 104169558 SSDVMYDPOXSJSP-KQAPWQHSSA-N 497.526 4.558 30 40 JJEB C=CCOC(=O)/C=C/c1cc(I)c(OCc2ccccc2F)c(OC)c1 226335471 KZJKHGWJVKXFBH-CMDGGOBGSA-N 468.262 4.760 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(OC)c(OCC)cc1Cl 408841399 GSILCYIWVNCWMZ-OAQYLSRUSA-N 453.922 4.879 30 40 JJEB CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)SC1=Nc1ccc(N2CCOCC2)cc1 408959823 GJMYVLDMFNZLGZ-VDJURDQESA-N 462.619 4.747 30 40 JJEB C=CCc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(OC)c1OC 409040882 UZALNWVGDTXKRP-MDWZMJQESA-N 452.379 4.934 30 40 JJEB CC(C)c1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 409140143 DYIMJAQEYQFXIN-AEAPMRGSSA-N 482.496 4.929 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409357877 KMTSWQBVRDOTEE-FQEVSTJZSA-N 477.634 4.920 30 40 JJEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccccc2F)c(Br)c1 409371127 DJLNHGSGXFGNGH-LSFURLLWSA-N 489.208 4.748 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1O 1531278201 UTHTUEUEJVHVIH-SSDVNMTOSA-N 479.172 4.852 30 40 JJEB CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 650453 XTKAVDBNLVASIK-UHFFFAOYSA-N 470.599 4.592 30 40 JJEB COc1ccc(-c2oc(NC(=O)COC(=O)c3ccccn3)c(C#N)c2-c2ccc(OC)cc2)cc1 3306514 AOBGWLORZGFGEB-UHFFFAOYSA-N 483.480 4.693 30 40 JJEB CCCC[C@H](CC)C(=O)/N=C(\NCCc1c[nH]c2cc(OC)ccc12)Nc1nc(C)cc(C)n1 8758374 OHYMKVBCPBJFRK-IBGZPJMESA-N 464.614 4.927 30 40 JJEB N#CCn1c(CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)nc2ccccc2c1=O 9588318 UHIBISICOPTVSM-UHFFFAOYSA-N 496.571 4.853 30 40 JJEB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)c(Br)cc1O 9763387 CTSBRIHRKUVRTL-LSCVHKIXSA-N 459.321 4.662 30 40 JJEB N#CCCN(C(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1ccccc1 12609907 MWXOYNXQIIKNGY-UHFFFAOYSA-N 459.600 4.959 30 40 JJEB Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4nnnn4C)c3C#N)C(C)(C)C2)o1 13115710 KMXKZMAQZIGNAV-SOFGYWHQSA-N 466.592 4.554 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1F 16729487 KAIGWOLQGPSXRT-FQEVSTJZSA-N 481.351 4.671 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C)o1 20219385 XQCONORIINJJRG-JOCHJYFZSA-N 466.534 4.653 30 40 JJEB Cc1ccc2[nH]cc(CCNC[C@@H](O)CN3C=C(/C=C/C(=O)c4ccccc4)C4=CC=CC[C@H]43)c2c1 25185726 GOVMAOUBHVRZCP-CXCPVKEQSA-N 479.624 4.863 30 40 JJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccnc1 35164807 WAJMINDUZKDIEV-DEOSSOPVSA-N 494.592 4.860 30 40 JJEB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1 35982455 RWCQPMYNZSGSHF-UHFFFAOYSA-N 499.596 4.571 30 40 JJEB Cc1cc(Br)ccc1/N=C1\NC(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)O)cc2)S1 59678818 ORCJKSIIXOGTCA-NJPLLEPOSA-N 461.337 4.501 30 40 JJEB N#Cc1c(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)sc2c1CCCC2 100766285 XZNBMIFJAYRVKG-ZLNRFVROSA-N 455.539 4.550 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 102681987 FFHIEUJJQVUSNH-QPAAHAPSSA-N 452.919 4.746 30 40 JJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(Br)cc2)no1 102693631 HXYNDDWVYSGWDP-SELCWUDQSA-N 457.255 4.511 30 40 JJEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1ccc(Cl)c(Cl)c1 408742733 SJUAXQDVTMWYEW-UKWOGYLFSA-N 471.163 4.522 30 40 JJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(O)ccc2[N+](=O)[O-])cc1C(C)C 409304308 JRYCCHXROPNBDF-UHFFFAOYSA-N 472.501 5.000 30 40 JJEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@@H](c2ccc(OC)c(OC)c2OC)CC(=O)O3)C1=O 1081801481 CGFIGEPUDVFWSB-MNOULKQQSA-N 488.492 4.778 30 40 JJEB C[C@H](Oc1ccc2ccccc2c1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O 1531384943 OSTXMOUAXREGJD-OJPXDDBDSA-N 463.493 4.951 30 40 JJEB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC 891225 HBPYIQRGJYZIDK-HSZRJFAPSA-N 462.546 4.627 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC 8837756 AKCIPJYGANWZPF-NRFANRHFSA-N 476.510 4.998 30 40 JJEB CCOC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@@H]21 9312614 HCYYIRCJIHTTLP-GGLGADRISA-N 473.529 4.651 30 40 JJEB C=CCn1c(SC[C@@H]2CN[C@@H](c3ccc(N(C)C)cc3)O2)nc2sc3c(c2c1=O)CC[C@H](C)C3 12566348 RSFRTQUHYVTLJF-BTCOZLQPSA-N 496.702 4.614 30 40 JJEB CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 19827890 YLDPDCFBXYNMIC-SANMLTNESA-N 474.601 4.979 30 40 JJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 20058949 FRBGVGPLGMAQAG-NIYFSFCBSA-N 468.557 4.741 30 40 JJEB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(C#N)c2c(n1-c1ccccc1)CCCC2 24569550 GFKXTKWXEOKGFH-UHFFFAOYSA-N 482.613 4.678 30 40 JJEB COC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1/N=C/c1ccccc1O 33246276 IFBLLVYNSONXNA-HBAGGBEISA-N 453.336 4.757 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)cc1C 102863116 OGLSBPKYPSZUMM-MOBKVPTQSA-N 493.357 4.783 30 40 JJEB O=[N+]([O-])c1cc(/C=N\Nc2nc3nonc3nc2Nc2ccc(F)cc2)c(Cl)cc1Cl 138357972 CSVCQOFZMVMCPV-YXSASFKJSA-N 463.216 4.557 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Br)cc2)cc1 169690767 JKILTKOIBGOAGQ-CUESJPMTSA-N 465.347 4.559 30 40 JJEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Br)cc2)cc1 169690768 JKILTKOIBGOAGQ-RVFWQWMXSA-N 465.347 4.559 30 40 JJEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C(=O)N1CC 408929135 HMBUPFOZQYPHJD-VTNZUCANSA-N 474.966 4.938 30 40 JJEB C=CCOc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409283221 OPSGOSJCAQEGAQ-UHFFFAOYSA-N 485.338 4.812 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1OC 2167345 FGGBMKOFNFAJGZ-JEPJVFCJSA-N 472.950 4.934 30 40 JJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 6281020 QBHYBIWLGUIKKD-BVZFJXPGSA-N 455.514 4.689 30 40 JJEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3ccc(Cl)cc3Cl)nc(N3CCCC3)n2)cc1 8872744 KEDDUCDBAFVVBN-FSJBWODESA-N 473.324 4.876 30 40 JJEB CCOc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1OCC(=O)O 9235924 YVQQIXYNARSIKY-JVWAILMASA-N 499.531 4.667 30 40 JJEB Cc1ccccc1N1C(=O)NC(=O)/C(=C/c2cc(C)n(-c3sc(C)c(C)c3C#N)c2C)C1=O 9324236 BHRVRNCQCBDXSC-ODLFYWEKSA-N 458.543 4.619 30 40 JJEB COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2ccc(C)o2)c1 9434941 IJXRKNQYRYTPET-CCLHPLFOSA-N 479.573 4.926 30 40 JJEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1cc2c(cc1Br)OCO2 15015375 NBDIIFVLZKIOAR-UUASQNMZSA-N 482.153 4.832 30 40 JJEB C=CCn1c(S[C@H](c2ccccc2)c2ccc(Cl)cc2)nnc1[C@H]1CCS(=O)(=O)C1 21999462 XOCDUCVLBOWXDW-AZUAARDMSA-N 460.024 4.901 30 40 JJEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Oc3ccccc3)cc2)c1 32504362 OTYAKZXRQYLDCT-WRBPGETISA-N 492.622 4.631 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2cccc(F)c2)cc1 103854564 OSSVFVIGRBEAOO-AYWGPLOBSA-N 475.472 4.637 30 40 JJEB CC(=N/NC(=S)NC1CCCCC1)/C(CC/C(C)=N/NC(=S)NC1CCCCC1)=C(/C)O 104064310 UPVGCCKTZUBBGU-NNLYKHJXSA-N 480.748 4.944 30 40 JJEB COc1cc2c(cc1OC)[C@@H](CC#N)N(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]31)CC2 105381397 BLVNXMPBYFIFNR-PGEHCYGCSA-N 464.606 4.831 30 40 JJEB biogenic CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc1Br 408909538 UWQHLYHHOFFLND-RVFNTIOESA-N 489.391 4.933 30 40 JJEB COc1cc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)ccc1OCC(=O)O 408988367 SFFNNGNDAWIVRU-BAAMVSHZSA-N 488.565 4.831 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C1=O 409088031 DQARMZDCUJCOEO-UYRXBGFRSA-N 471.962 4.877 30 40 JJEB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C1=O 409240879 QOBHYFGYLGZXAD-VCHYOVAHSA-N 474.742 4.856 30 40 JJEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)C 409279583 IEEYZSDNBITUCH-UHFFFAOYSA-N 470.367 4.874 30 40 JJEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1OC(C)=O 409289660 HJPYHICEXWJTQT-UHFFFAOYSA-N 453.454 4.626 30 40 JJEB C#CCOc1ccc(Cl)cc1/C=N/n1c(CCC)nc2ccc(Br)cc2c1=O 1531319391 PHGDYKTUZSVRJF-ZMOGYAJESA-N 458.743 4.659 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1 2345785 ONXAMHHNXKYYJR-OAQYLSRUSA-N 459.527 4.830 30 40 JJEB COC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 8974547 PJPFYYLRXGXFRX-RBOWJBJUSA-N 479.492 4.528 30 40 JJEB C[C@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9204309 XRTJWGIGRCTDDT-JTQLQIEISA-N 489.504 4.989 30 40 JJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1 9243853 UUBSQPSUCJWNQE-JOCHJYFZSA-N 456.970 4.657 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9403373 UBXJAXKGFXRWLQ-NSYGIPOTSA-N 455.510 4.797 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccn2)cc1OC 9763874 ZMUSSTUXUKROBY-NRFANRHFSA-N 450.878 4.535 30 40 JJEB O=C(C[C@H]1S/C(=N/N=C2c3ccccc3-c3ccccc32)NC1=O)Nc1ccc(Cl)cc1 16713199 WLULJZYJBYQWQE-HXUWFJFHSA-N 460.946 4.689 30 40 JJEB COc1cc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3nc(N)nn32)ccc1OCc1ccccc1 18200027 IOWWWTODEORSSS-IQGLISFBSA-N 499.596 4.925 30 40 JJEB O=C1/C(=C\Nc2ccc(Br)cc2)S(=O)(=O)N(Cc2ccccc2)c2ccccc21 20558903 WEPQDDBOPUNOID-KGENOOAVSA-N 469.360 4.935 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)N(c3cc(OC)c(Cl)cc3OC)C(=O)N=C2O)cc1OCC 33414380 WFDBAEBPQYJJNB-GDNBJRDFSA-N 486.908 4.827 30 40 JJEB COc1cc(/C=N/c2ccc(NC(C)=O)cc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 100889462 ODSWTNMJWWSJEX-JFLMPSFJSA-N 478.501 4.649 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCC)cc2)cc1 101287644 RGZCBMRRCJKKEW-NPJIAGGLSA-N 470.525 4.667 30 40 JJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)c1 102695595 JQUKSXCSCFTNMN-LFVOPCPISA-N 459.285 4.925 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Br)cn3)[C@@H]2c2ccccc2)cc1 102892392 IAEHSKROKRMOSW-JBCNATCCSA-N 479.330 4.869 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@@H]1CC[C@H]2O 118918551 NTIQDVXBXGAVJL-IPBKGGRYSA-N 480.649 4.747 30 40 JJEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)c1 408987486 BELNQHZZQHMGNR-UYRXBGFRSA-N 474.571 4.915 30 40 JJEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O 409044015 AKXRLYNLROOSNP-YBFXNURJSA-N 453.317 4.569 30 40 JJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1ccc(F)cc1 409066460 NDWGBLQBGBIALV-BHGWPJFGSA-N 475.274 4.925 30 40 JJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(C(=O)O)cc1 409071674 KXZXEUSULINVKV-BRJLIKDPSA-N 470.869 4.765 30 40 JJEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc(Cl)c1OCC(=O)O 409236376 FPFWYFBDUUBJQP-LZYBPNLTSA-N 467.330 4.665 30 40 JJEB COC(=O)COc1ccccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409286821 ZZKVSWHKHHGJFY-UHFFFAOYSA-N 481.430 4.516 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409364840 MXRPAUFSECBKLG-QFIPXVFZSA-N 481.597 4.770 30 40 JJEB COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1cccc2ccccc12 409403575 IMALMUNPSDEQND-QXVOXHNYSA-N 452.510 4.568 30 40 JJEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)OC 409407012 ZHCJRXYIZGOZBF-UHFFFAOYSA-N 497.551 4.625 30 40 JJEB CCN(CC)[S@](=O)(O)=C1C=CC(=NC(=O)CSc2nc3c(C)cc(C)cc3cc2C)C=C1 409415979 KJONFVIRAIJQQV-UHFFFAOYSA-N 471.648 4.532 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 8973220 QNXYKNOWKPKHJX-OAQYLSRUSA-N 487.493 4.996 30 40 JJEB N#Cc1c(N2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)nc(-c2ccccc2)c2c1CCC2 9410569 VJIFUBSXGXYWBJ-UHFFFAOYSA-N 471.992 4.523 30 40 JJEB COc1cccc(C(=O)[C@@H]2[C@@H](c3ccccc3)C(C#N)(C#N)[C@H]3C=Cc4cc(OC)ccc4N23)c1 13899483 SBJXEAMVGOAQFZ-PFBJBMPXSA-N 461.521 4.988 30 40 JJEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Br)cc1)c1ccc2c(c1)OCCO2 16741262 NHMAEXWCOXFUBN-NRFANRHFSA-N 496.313 4.592 30 40 JJEB COc1ccc(C(=O)C[n+]2nc(COc3cc(C)ccc3C(C)C)n3c2CCCCC3)c(F)c1 26441759 XYPHJUCCQHHBRO-UHFFFAOYSA-N 466.577 4.938 30 40 JJEB CCOc1cc(/C=N\Nc2nc(C)cc(COC)c2C#N)ccc1OCc1ccc([N+](=O)[O-])cc1 28617756 NTZIPVNJMNBOIE-VYYCAZPPSA-N 475.505 4.740 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccc(OC)c(OC)c1 32604096 NWRNOSFYAZKDLV-UHFFFAOYSA-N 474.970 4.541 30 40 JJEB Cc1ccc(NS(=O)(=O)c2ccc(N(C)Cc3cccc(C#N)c3)c([N+](=O)[O-])c2)c(C)c1 32809527 XCCATJIXDZOTKK-UHFFFAOYSA-N 450.520 4.521 30 40 JJEB O=C1/C(=N/c2cccc(Br)c2)c2ccccc2N1CN1CCN(c2ccccc2)CC1 100286130 FRIPHVGZRFHNRE-SOYKGTTHSA-N 475.390 4.696 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nccs2)cc1 102690932 RBQIFDYGMCWPEM-MRJHHRETSA-N 464.543 4.955 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(C)cc2)nc1C 102733567 KWKRBPQBTUNTQI-HVESIFNPSA-N 468.556 4.624 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(F)cc3)sc2c1 102882813 ZXPYJOQKVRXDHX-WOOAAIBNSA-N 450.447 4.663 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)s1 222928086 HRRGYZWSKBGZIF-UHFFFAOYSA-N 481.024 4.831 30 40 JJEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Br)c1OCC(=O)O 408533775 SCGYDMIWLOTUSH-YVLHZVERSA-N 491.363 4.511 30 40 JJEB O=C1NC(=Nc2cccc(Br)c2)S/C1=C\c1cc(Cl)cc([N+](=O)[O-])c1O 408741042 JNWGNCUWNUGOMS-ACAGNQJTSA-N 454.689 4.608 30 40 JJEB C#CCOc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1I 408816546 JTJGYBPEUHVMGN-ATVHPVEESA-N 461.280 4.544 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCC(=O)OC 408842986 PULGUVLQKHYWEQ-PDGQHHTCSA-N 488.359 4.970 30 40 JJEB COC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccc(C(=O)O)cc4)N(C)C3=O)o2)cc1 409057838 MKSMIBWPKIVQSN-CFPRZNBBSA-N 462.483 4.665 30 40 JJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccccc1C(C)C 409341419 AMRBMKKQQOJHJX-UHFFFAOYSA-N 452.580 4.906 30 40 JJEB COc1ccc(/C=C2\Oc3cc(OC(=O)/C=C/c4ccccc4)ccc3C2=O)c(OC)c1OC 2100627 JCCGGKNCZPSMSE-DYAARSSKSA-N 458.466 4.947 30 40 JJEB biogenic COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc23)cc1 2399887 PQUDTNISFVFCKW-MZJWZYIUSA-N 491.960 4.544 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1 6499088 UJEXPFGMAGZJPQ-LJQANCHMSA-N 453.292 4.837 30 40 JJEB COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 8686688 XWMWDKRVYMYULA-NTEUORMPSA-N 467.543 4.718 30 40 JJEB CN1C(=O)/C(=C\c2ccc(-c3ccc(C#N)cc3)o2)S/C1=N\c1ccc(N2CCOCC2)cc1 9261474 BPRQSMHENKSILB-DOGKOTLKSA-N 470.554 4.889 30 40 JJEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/[C@@H](C)c1ccccc1 9439938 RNMNFZOTMRKIMU-LGVXEURYSA-N 454.508 4.606 30 40 JJEB COc1cc(/C=N/c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1OCc1ccc(F)cc1 12599625 YYJAWZZJWDFPCX-WPWMEQJKSA-N 468.550 4.948 30 40 JJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccccc1OC 13141121 UZOGAPAPMRLJII-UHFFFAOYSA-N 467.620 4.906 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1 13571516 BLVMWDVPWLOQJH-FQEVSTJZSA-N 483.318 4.927 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc(CC(=O)OCC)cs2)nnc1-c1ccc(C(C)(C)C)cc1 14101654 KNJWOJDSDSIDFI-UHFFFAOYSA-N 499.662 4.722 30 40 JJEB Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OCc3cccc(Br)c3)c2)cc1 20368076 HTUHOCNCXIHIGO-OEAKJJBVSA-N 459.365 4.649 30 40 JJEB N#Cc1c(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)sc2c1CCCC2 21994106 VRNZFXDEIABNBB-UHFFFAOYSA-N 459.527 4.546 30 40 JJEB CCOc1ccc(C(=O)C2=CN(c3ccc(OC)c(OC)c3)c3cc(F)ccc3S2(=O)=O)cc1 32984449 QCAZOCSTTDKKMF-UHFFFAOYSA-N 483.517 4.891 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(N(CC)CC)cc2OC)S/C1=N\c1cccc(C(=O)O)c1 35656256 YIJSUJGPCUTBEW-MDIFQPDJSA-N 453.564 4.864 30 40 JJEB N#Cc1cccc(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccccc3)c2)c1 57486269 PSNWRWAJTBIXPA-UHFFFAOYSA-N 452.539 4.649 30 40 JJEB C=CCOc1c(Br)cc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1Br 58865576 HQASDQBCLKZZOJ-UHFFFAOYSA-N 486.156 4.920 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 102642123 OIICJZKHDXMTMC-PLWHFILJSA-N 468.553 4.698 30 40 JJEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cc(OC)ccc1OC 408595243 LMQNECJLIWYXRP-UHFFFAOYSA-N 490.585 4.944 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 408781306 BYKUPONKXVVWIR-LFVJCYFKSA-N 497.507 4.877 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1 408879160 BARSNWYZXAHMTG-ZHUKKINNSA-N 476.960 4.705 30 40 JJEB C#CCOc1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1I 408901420 FCCYLXWXBZQKPO-SFQUDFHCSA-N 477.348 4.709 30 40 JJEB C=CCOc1c(Cl)cc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OC 409119925 UNEWFRJZXPYYQO-HXUWFJFHSA-N 469.921 4.979 30 40 JJEB COc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1OCC#N 409288608 IDHCAAMEARJKAT-UHFFFAOYSA-N 480.480 4.611 30 40 JJEB C[C@H](Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])C(=O)O 409295000 NJSRDLSRAVINEN-AWEZNQCLSA-N 498.923 4.740 30 40 JJEB Cc1ccccc1/C=N/n1c2nc3ccccc3nc2c2c(=O)n(CCc3ccccc3)cnc21 2393921 YEUNOGSKVGWNGR-OCSSWDANSA-N 458.525 4.728 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 8743034 JHGZJGAMIMPMTG-QHCPKHFHSA-N 478.501 4.570 30 40 JJEB COc1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)cc1OC 9034102 KIVUMGDIAHWPKF-WUXMJOGZSA-N 478.497 4.845 30 40 JJEB biogenic COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)nnc2[C@H](C)N2CCCCC2)cc1 9465269 QXQAXDDGSYMGFX-OALUTQOASA-N 490.633 4.814 30 40 JJEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(I)c1OCC 10118762 QLUVONJTOHKQQR-WSDLNYQXSA-N 458.727 4.866 30 40 JJEB CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C\c1ccccc1Cl 33927540 GHMWHOPFCNCDSS-FMCGGJTJSA-N 466.991 4.997 30 40 JJEB CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1 33933380 WIKQDQCTOAGHNF-KXNSMUHISA-N 455.601 4.893 30 40 JJEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccncc2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1 102895742 MFDIIUPDPFRGOW-CZNAVJSXSA-N 477.520 4.678 30 40 JJEB COCCCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccccc1 408963486 OAVFNEOKHCFAQL-FNUYTPMSSA-N 494.354 4.637 30 40 JJEB C=CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409278292 COOYCYHXAUKIAH-UHFFFAOYSA-N 477.156 4.677 30 40 JJEB C=CCOc1c(Br)cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OCC 409394166 WQUACTGTRSXEGB-NDENLUEZSA-N 485.403 4.800 30 40 JJEB O=C(CSc1nc2ccc(/N=C/c3ccc(Br)cc3)cc2s1)N1CCOCC1 1057429 DTUJOSWNZNVROD-WSDLNYQXSA-N 476.421 4.760 30 40 JJEB Cn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1C(F)(F)F 2383583 YXOVZQRUBFZIQK-UHFFFAOYSA-N 452.302 4.602 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCc3ccccc32)c1 3517601 IIDNEKYQQPUPIG-UHFFFAOYSA-N 452.963 4.924 30 40 JJEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)cc1 8872448 JQTRYAFZABJFBE-UHFFFAOYSA-N 481.599 4.628 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)c1 8896124 BFCZQYTVVHOXPY-OAQYLSRUSA-N 479.330 4.631 30 40 JJEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9135591 WTVFEBCUBVLXKU-SBXHHDGASA-N 497.035 4.782 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc(Br)c1O 9261387 CUGGGRXYVHNWGM-CEOOYPSPSA-N 477.380 4.804 30 40 JJEB CCOC(=O)c1c([C@@]2(C#N)Cc3cc([N+](=O)[O-])ccc3N3CCC[C@@H]32)nc2ccccc2c1C 12597372 RUDAYEMHEHFFNO-ATIYNZHBSA-N 456.502 4.615 30 40 JJEB CCCCNC(=S)N(C)/N=C/c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1 13133294 YPTZRPSGOPCLLG-JFLMPSFJSA-N 470.639 4.578 30 40 JJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3cccs3)cc2)c1 13552519 NWCSXYYMTOVNIO-XMMPIXPASA-N 476.598 4.775 30 40 JJEB COc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)cc(Br)c1OCC#N 15932015 RUSUJMZNJYAVBW-YBEGLDIGSA-N 478.755 4.905 30 40 JJEB C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)c1cn(CC)c2ccccc12 57291688 JBMKYESYSHFCJO-UHFFFAOYSA-N 477.565 4.734 30 40 JJEB N#C[C@]1(C(N)=O)[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21 103027564 XWPIVQVLHHEYOD-ANNHOSHMSA-N 471.919 4.725 30 40 JJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccn4)o3)c2C#N)C1 408580438 BUQFZIJITVVKSV-ZDUSSCGKSA-N 453.593 4.947 30 40 JJEB C=CCOc1cc(Br)c([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 408792339 AVYMFSWJNLYMBN-NRFANRHFSA-N 496.357 4.764 30 40 JJEB COc1cc(Br)c(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC 409128347 OLKMEUYYBHCAMQ-PXNMLYILSA-N 481.755 4.520 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409351603 XBKXWIIZVSKDII-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c(Cl)c1 1531312245 NRJYNNXYZHBAHF-LYORIEDSSA-N 492.757 4.672 30 40 JJEB COc1c(Br)cc(Br)cc1/C=N/Nc1nnc2c(n1)[nH]c1ccc(C)cc12 8386720 RMOXXTGCDAUILE-ODCIPOBUSA-N 490.159 4.794 30 40 JJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(Br)cc2)no1 8914505 CUHWTKOKPYIBMW-GOSISDBHSA-N 457.255 4.668 30 40 JJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 9361129 JUPNVIWQWJEGIX-IUKMQXEJSA-N 464.606 4.657 30 40 JJEB CC[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1Cc1ccccc1)N(C)C 9375539 IYMRHSYOOLRCOY-FQEVSTJZSA-N 494.690 4.882 30 40 JJEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1 20329308 YECJJZUPNYCYSZ-SIBVEZHUSA-N 492.616 4.719 30 40 JJEB C=CCn1c(Cc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc(OC)cc1 32611775 GFFFBKNMEHAXFN-UHFFFAOYSA-N 462.497 4.813 30 40 JJEB O=c1c2c3c(sc2ncn1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)CCCC3 59433788 BLXQHPRJNVQLAC-BRJLIKDPSA-N 491.485 4.828 30 40 JJEB COc1ccc(Oc2ccc(/N=C/[C@H]3C(=O)NC(=S)N(c4ccc(C)cc4)C3=O)cc2)cc1 100200120 ZXSMMYSYMNQZDZ-WGLQLPMYSA-N 459.527 4.562 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccc(Br)cc2)cc1 102648987 CTHLIVWXLWSUDA-MRJHHRETSA-N 486.362 4.824 30 40 JJEB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)c(C)c2)cc1C 222811866 RKPPAQGKXJLJOV-UHFFFAOYSA-N 489.597 4.985 30 40 JJEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)o1 409061073 UUPZFLIJDOJCRO-PEOCZFDFSA-N 479.470 4.795 30 40 JJEB CCOC(=O)Oc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1OC 409061669 ZLNRJWNQCXZXKP-XFKFKZEQSA-N 470.503 4.553 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C#N)cc2)c1C 409283077 IKNHSHOZGAVJPJ-UHFFFAOYSA-N 474.362 4.883 30 40 JJEB C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409362008 RQNVQVQQGGUBKW-DLBZAZTESA-N 484.025 4.578 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 1528789706 BFHPCXCYOKWMFW-UWBCWPKDSA-N 467.352 4.959 30 40 JJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OCC#N 1531382651 DMQZHSOJJZOGJM-JFLMPSFJSA-N 489.329 4.619 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(F)cc2)cc1OC 1413335 CKPODIRSIBBIDZ-QFIPXVFZSA-N 467.518 4.725 30 40 JJEB CCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1ccccc1C(F)(F)F)C(F)(F)F 3103250 RYZWQFIBLCAFJI-QGZVFWFLSA-N 452.326 4.508 30 40 JJEB Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)[C@@H](C)S2)cc1Cl 8387141 ZIDIPXMURACPDA-REMUQMNCSA-N 487.990 4.511 30 40 JJEB C[C@H](c1nnc(SCC(=O)N(CC#N)c2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1 9126180 LHWPSWKJYSUQRB-LJQANCHMSA-N 478.597 4.602 30 40 JJEB C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3c[nH]c4ccc(F)cc34)c(=O)oc2c1C 9409883 IACZZWNVWOAXFI-UHFFFAOYSA-N 462.521 4.887 30 40 JJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccc(Br)c2)no1 12468639 BQCVCUNVKIFUCW-GOSISDBHSA-N 457.255 4.668 30 40 JJEB COc1cccc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(Cl)cc2)c1 12621721 JCCLXFVAGCRVFA-OEAKJJBVSA-N 474.926 4.894 30 40 JJEB CC1=CC(=O)C2=C(C)C[C@H](OC(=O)C(c3ccccc3)c3ccccc3)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 12864375 IFLXJELWZXSTOM-IAORCUQYSA-N 456.538 4.773 30 40 JJEB biogenic O=C(C[C@@H]1S/C(=N/c2cccc(C(F)(F)F)c2)NC1=O)Nc1ccc(Br)cc1 17016544 IFZPPFDWOFMGMI-AWEZNQCLSA-N 472.286 4.716 30 40 JJEB O=C(C1=CN(c2ccc3c(c2)OCO3)c2cc(F)ccc2S1(=O)=O)c1ccc(Cl)cc1 32984398 LVRZSMAUKSCSGS-UHFFFAOYSA-N 457.866 4.858 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 33834338 HXJHCWJNVLFCEK-WSNNEZGNSA-N 473.569 4.920 30 40 JJEB C/N=C1\S[C@H](C(=O)Nc2ccccc2Cl)CC(=O)N1c1ccc(OC(F)(F)Cl)cc1 100111509 JGYPKORULUNXDP-BHQWEUPHSA-N 474.316 4.971 30 40 JJEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102486538 ASXDNCNCBHPMHY-ZHHPLPSFSA-N 480.492 4.936 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2ccco2)nc1C 102714291 XRINIQPKJHDQRI-LFVOPCPISA-N 496.541 4.635 30 40 JJEB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@@]1(Cl)C(=O)C(Cl)=C(Cl)[C@]21Cl 103941486 VIWDWEHVBQLRMO-ZRUFSTJUSA-N 481.801 4.874 30 40 JJEB C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1cc2cc(Cl)ccc2o1 107682024 BRSWPRZUDQBTPQ-UHFFFAOYSA-N 452.967 4.982 30 40 JJEB Cc1ccc(CN(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 226070596 GXIOIPNTMPDBAO-UHFFFAOYSA-N 475.614 4.816 30 40 JJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12 250523067 DOSDFBFHUYZLKU-CSPTYYGKSA-N 455.945 4.730 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(OC)c(I)c2)S/C1=N/c1ccc(OC)cc1 409235678 PRICKWUUSFLXAD-LMDBJESCSA-N 494.354 4.932 30 40 JJEB Cc1cccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1 409248946 GBLRRKSRYKAXDI-UHFFFAOYSA-N 456.542 4.714 30 40 JJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1O 409293000 GKNQVQUQDFGOQR-UHFFFAOYSA-N 495.171 4.641 30 40 JJEB C#CCOc1c(OC)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409299922 VZNXMHAFLOPBDN-UHFFFAOYSA-N 494.463 4.621 30 40 JJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1cccc(F)c1 409341602 DVYGVBHPUMLRPG-UHFFFAOYSA-N 467.884 4.755 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC(=O)O)c2ccccc12 1531277955 KZNWRKLJVPQOJD-SVLFYUKMSA-N 495.377 4.902 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 863494 XOYXDKMRGRXFFA-BVZFJXPGSA-N 492.528 4.537 30 40 JJEB CCCOC(=O)C[C@H]1C(=O)/C(=C2\C(=O)N(Cc3ccccc3)c3ccccc32)SC1=S 1809250 FHCXXNIWQAXRKV-XGIGFIBQSA-N 451.569 4.547 30 40 JJEB CC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O 2321202 AYXDYSHKRLQVQM-SWSMGLCXSA-N 464.360 4.841 30 40 JJEB Cc1cccc(/C=N/n2c(N)c(C(=O)NCCCc3ccccc3)c3nc4ccccc4nc32)c1 2369478 PJRNDBVGUVPZRG-FDAWAROLSA-N 462.557 4.720 30 40 JJEB COc1cc(C#N)ccc1Oc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12 13127407 FCISUEUZEPCKSD-UHFFFAOYSA-N 464.572 4.925 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCOC)cc1 16733268 CZQBTFIHHCLTGE-QFIPXVFZSA-N 471.937 4.528 30 40 JJEB C=CCn1c(S)nnc1-c1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)nc1C 22972911 OHQWYPXQFBZBKI-UHFFFAOYSA-N 458.956 4.745 30 40 JJEB C=CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)c1 32622862 LMXNYHYWURXSCP-QFIPXVFZSA-N 452.938 4.508 30 40 JJEB CCN(CC)C(=O)c1c(C)nc(SCC(=O)NC2CCC(C)CC2)c(C#N)c1-c1ccco1 32672360 FUCRREPAFRWQTE-UHFFFAOYSA-N 468.623 4.791 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1 102499282 VVQHZMUVBHCABF-IUKMQXEJSA-N 489.572 4.581 30 40 JJEB O=C(O)c1cccc(NC2=C/C(=N/S(=O)(=O)c3ccc4ccccc4c3)c3ccccc3C2=O)c1 102920069 ADHZFQLKNYOQEI-OLFWJLLRSA-N 482.517 4.908 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1OC 106681925 GZPKKEKBEVQVBU-PDGQHHTCSA-N 458.333 4.706 30 40 JJEB C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1Br 408573127 SPFHVPPHSCKAQG-LJQANCHMSA-N 491.342 4.599 30 40 JJEB COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1O[C@H](C)C(=O)O 408975984 OGMAXALYTGSUKC-CQSZACIVSA-N 468.546 4.947 30 40 JJEB C=CCc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1O 409319599 JAYOZUDIWIRGIF-AWEZNQCLSA-N 470.367 4.997 30 40 JJEB C#CCn1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)c2ccccc21 409324981 VSMHOZAYCQPDKL-UHFFFAOYSA-N 461.363 4.972 30 40 JJEB CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCc5ccco5)CC[C@]4(C)[C@@H]3CC[C@@]21C 504326771 FNQKKPWLDFTWMB-LGTCIDTJSA-N 482.621 4.551 30 40 JJEB C=CCn1c(SCC(=O)NCc2ccco2)nc2scc(-c3ccc(C)cc3)c2c1=O 1093159 VHPQQAXZOZVVCL-UHFFFAOYSA-N 451.573 4.621 30 40 JJEB COc1ccc(CCn2c(NS(=O)(=O)c3ccccc3)c(C#N)c3nc4ccccc4nc32)cc1 2317468 RALKXYOTDAZJFM-UHFFFAOYSA-N 483.553 4.508 30 40 JJEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C#N)c2)c1 2622264 UEWWQFYVQJDOEO-UHFFFAOYSA-N 481.961 4.854 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(C)o2)nc1C 3643615 JZMJGUAOLAUBJX-SFHVURJKSA-N 462.483 4.552 30 40 JJEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc1OCC 8846034 KCBMXXQNYPJRHE-VWLOTQADSA-N 468.509 4.897 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc(Br)c1 9349881 KMSUVTSOLWXLHD-NRFANRHFSA-N 488.378 4.851 30 40 JJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)NCc2ccccn2)ccc1Cl 9469297 PZMQVFLLMQTYMS-UHFFFAOYSA-N 476.385 4.700 30 40 JJEB C/C(CCC(/C(C)=N\NC(=S)NC1CCCCC1)=C(\C)O)=N/NC(=S)NC1CCCCC1 104064314 UPVGCCKTZUBBGU-ZRTFZJTNSA-N 480.748 4.944 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1Cl 104199657 KGLWPKRZAUBCAB-NHFXJNLRSA-N 464.345 4.769 30 40 JJEB N#Cc1c(N)nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C#N)c1-c1ccccc1 215734765 YWHPDCBRLBZGMQ-UHFFFAOYSA-N 469.448 4.704 30 40 JJEB C=C[C@]1(C)C[C@H](OC(=O)CSCCN(CC)CC)[C@@]2(C)CCC[C@@]3(CCC(=O)[C@H]23)[C@@H](C)[C@@H]1O 257173377 LQNCUJUDACWLRV-CLKBSFPOSA-N 479.727 4.722 30 40 JJEB C=C[C@@H]1C[N@@+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 261507041 DRJPNCPHZMWEQT-UCVHNYKNSA-N 460.554 4.796 30 40 JJEB OCCOc1ccc(Br)cc1/C=N/Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F 408719774 ROTNBPRTIVCPBC-KXEZBXAJSA-N 475.158 4.841 30 40 JJEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(Cl)c(OC(=O)c3ccccc3)c(Cl)c2)cc1 408879433 DKSNMXLRIWQOFX-ZMOGYAJESA-N 463.342 4.833 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OCC 408983579 MLMYAOAOMLDYFP-SXGWCWSVSA-N 475.328 4.932 30 40 JJEB CCOC(=O)c1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4ccccn4)o3)S2)cc1 408987557 BGSUJJANEIOVPS-LGMDPLHJSA-N 451.529 4.894 30 40 JJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1O[C@@H](C)C(=O)O 409286333 VZLSBBHGWBRYAH-KRWDZBQOSA-N 463.534 4.577 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1O 1531277974 MSBFVMAZWNUBLZ-QQUGTJAQSA-N 464.747 4.922 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(N(C)C)cc2)cc1OC 1104761 IVEBDGXXLGCPOJ-XMMPIXPASA-N 492.597 4.652 30 40 JJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1 2416481 MMRKVPSMZUHQAP-QHCPKHFHSA-N 466.541 4.891 30 40 JJEB COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccc(OC)cc2)cc1 2429467 BXDAVGDWMYJGES-DEOSSOPVSA-N 496.567 4.900 30 40 JJEB CCCCOc1ccccc1[C@@H]1C(C(=O)O[C@@H](C)CC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 4766271 VVGKVIVMULHCIP-UZCJZYLFSA-N 483.605 4.820 30 40 JJEB COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O 9014930 YHOCHBQQNZVUFM-LJQANCHMSA-N 499.317 4.551 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCOC)ccc1O 9379787 RISDROIYTQOBTK-RUZDIDTESA-N 497.588 4.749 30 40 JJEB CN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 9850149 ARYHBSZTJNKMQM-ZYNBKEAPSA-N 458.754 4.943 30 40 JJEB COc1ccc2[nH]cc(CCN/C(=N\C(=O)c3ccc(Cl)cc3)Nc3nc(C)cc(C)n3)c2c1 14729808 JBHSZQFMNPDOHC-UHFFFAOYSA-N 476.968 4.677 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc(F)c2)cc1Cl 16733432 HVOXAUJBQWFLQU-QFIPXVFZSA-N 474.960 4.798 30 40 JJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2CN(C)Cc2ccccc2)C1=O 20611270 RVQIPLKPEUBFFD-MXAYSNPKSA-N 461.514 4.666 30 40 JJEB biogenic O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NC1Cc2ccccc2C1 21355760 LNRWGSSZTYDGPO-MUUNZHRXSA-N 453.542 4.544 30 40 JJEB N#Cc1ccc(C(=O)Oc2cccc3c2C(=O)c2c(OC(=O)c4ccc(C#N)cc4)cccc2C3=O)cc1 95482939 AKLZOYMOKPFRLQ-UHFFFAOYSA-N 498.450 4.644 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccccc2)cc1 102878784 RGIZFCPCZRGKOJ-MOBKVPTQSA-N 472.522 4.940 30 40 JJEB O=C(O)[C@]1(F)C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)C1(F)F 103664658 HTPSTCZKHQKOES-BXXZVTAOSA-N 488.093 4.670 30 40 JJEB Cc1ccc(S(=O)(=O)OC[C@]2(C)[C@@H]3C=C[C@@H](C3)[C@@]2(C)COS(=O)(=O)c2ccc(C)cc2)cc1 104125531 QZLDWOSYVWZDCX-RRJCBXKSSA-N 490.643 4.633 30 40 JJEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1 408754905 LTBJQSAWTWZVKY-WQRHYEAKSA-N 489.391 4.899 30 40 JJEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OCC(N)=O 408842861 CLWLHFXMDFYHOF-DXBQKTJJSA-N 479.602 4.742 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)S/C1=N\c1ccc(C(=O)O)cc1 409061581 FZERPMMGYAINEZ-CFPRZNBBSA-N 462.483 4.967 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409343909 IGKAQQUEOLZKAA-QHCPKHFHSA-N 477.634 4.939 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409345827 LPEZFORLJKEEPE-QHCPKHFHSA-N 477.634 4.939 30 40 JJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NCCc2ccc(Cl)cc2)c1 3308702 DXMRYRRZBOWXDR-UHFFFAOYSA-N 485.005 4.702 30 40 JJEB CCc1cccc(CC)c1-n1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O 3344438 XIXSVJHKYXLJMA-UHFFFAOYSA-N 451.320 4.533 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(Cl)cc1 4764945 OPWQPYNFLDJXTE-UPNLOYSTSA-N 471.981 4.829 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 8441462 SGCUAWMMHUEDKY-CBCWYDDASA-N 477.557 4.556 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C)cc2)cc1 8740584 KKVZXZSYILHCEM-FQEVSTJZSA-N 492.553 4.728 30 40 JJEB CSc1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)NC2CCCCC2)cc1 8951457 WNPZIBPXNGVTGM-RSZPVBOMSA-N 452.671 4.914 30 40 JJEB C=CCn1c(S[C@@H](C(=O)N(C)C)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 9125946 XWWPHJYVIPVINI-MGPUTAFESA-N 453.633 4.690 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nncn2-c2ccccc2F)n(C2CCCCC2)c1C 9470893 LPCWTBAVCVHDLF-UHFFFAOYSA-N 452.559 4.932 30 40 JJEB COc1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1OC 11851750 AZGAUJNBCVJCSG-FJEPWZHXSA-N 494.555 4.935 30 40 JJEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCC(C)CC4)C3=O)c2C#N)C1 12617029 YUMAOHYJVLIWPF-BUAFLGJXSA-N 470.639 4.600 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(-c3ccccc3)cc2)cc1OC 18199059 OPPZMPKNTGFNOC-ZBLYBZFDSA-N 493.567 4.960 30 40 JJEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 20057794 YRHDHUUDRWBNGQ-XMMPIXPASA-N 450.579 4.621 30 40 JJEB C=CCOc1c(Br)cc(/C=C/c2nc3ccccc3c(=O)n2CCC(=O)O)cc1OCC 40071922 NBDJDSQRPOLEKZ-MDZDMXLPSA-N 499.361 4.768 30 40 JJEB C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 408857707 VZDQXSFIVSSSRW-RVDMUPIBSA-N 456.354 4.965 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)C1=O 409092540 WYAKWHWSTYKGKE-ZHZULCJRSA-N 451.544 4.532 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc1OCC 409178592 GZBIFBGVTJTPLH-HYARGMPZSA-N 466.559 4.942 30 40 JJEB CC(C)/N=C1\S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C(=O)N1C(C)C 409210843 LEKLHCVOJCBDRO-HFKVMNANSA-N 455.555 4.932 30 40 JJEB CCOc1c(OC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409307942 WWBIVNJLINZCBJ-UHFFFAOYSA-N 488.382 4.755 30 40 JJEB CCOc1c(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 409327369 SQNTXSJDKANTCC-CQSZACIVSA-N 458.356 4.962 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409342417 FZWDSFICPGIYAD-LJQANCHMSA-N 463.607 4.611 30 40 JJEB Cc1ccc2c(c1)[C@]1(C(=O)N2)N(C)C[C@@H](c2cccs2)[C@]12CN(C)C/C(=C\c1cccs1)C2=O 585145640 LLFJJKTUMCZFRI-QVMGFADMSA-N 489.666 4.579 30 40 JJEB COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C/c1cc(OC)c(OC)c(OC)c1)C3=O 1081801553 PXRXSBOAAVIBEV-OXNWSPOFSA-N 489.480 4.524 30 40 JJEB CC(C)/N=C1\S[C@H](CC(=O)Nc2ccc(Br)cc2Br)C(=O)N1C(C)C 1001534 OVKOZAQLDRLCPF-LVHCJKAXSA-N 491.249 4.657 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1 2074415 APNRFDYJMXXXFT-AFMDSPMNSA-N 477.557 4.724 30 40 JJEB Oc1cc(Br)ccc1/C=N/Nc1nc(N2CCCCCC2)nc(N2CCCCCC2)n1 8453804 PHNNLWZGZPJOOC-LFVJCYFKSA-N 488.434 4.547 30 40 JJEB CCCC/C(=N/N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S1)c1ccccc1 9059181 FDNCQWGWJCYQHP-KQBNZFRXSA-N 487.423 4.960 30 40 JJEB COc1cc(C2=C/C(=C3/N=C(c4cccs4)OC3=O)c3ccccc3O2)ccc1OCC#N 9409724 RQZZWVTZWWTCLD-QJOMJCCJSA-N 456.479 4.807 30 40 JJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(Cl)c1 9850330 HWTDGBPNQHEFEY-YXKKDJNZSA-N 471.966 4.663 30 40 JJEB C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1)c1cccc2ccccc12 16136727 YVHLPFKKNUFGPN-RXJBCPCZSA-N 495.402 4.943 30 40 JJEB COc1ccc(-c2nc3n(n2)[C@H](c2cc(OC)ccc2OC)C2=C(CC(C)(C)CC2=O)N3)cc1 17242748 DEIQJNJCVLCFPL-HSZRJFAPSA-N 460.534 4.629 30 40 JJEB CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccc(Br)c1 17316792 DVLFMWXKMHMAGK-OAHLLOKOSA-N 460.397 4.845 30 40 JJEB COc1cc(OC)cc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc32)c1 32984343 XWZPJHLFLOFECD-UHFFFAOYSA-N 453.491 4.801 30 40 JJEB COC(=O)c1cccc(/N=C/c2cc(Br)cc(I)c2O)c1C 409109198 ZKMKLOWTCSHLHK-UFWORHAWSA-N 474.092 4.605 30 40 JJEB Cc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409166985 HTLGHZTZJQCYNK-UHFFFAOYSA-N 467.978 4.857 30 40 JJEB COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccccc2)cc1 8426774 HVKYZPGICRQFMF-XOFWUJAUSA-N 463.534 4.995 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)c1 9275488 JWCOGVHLAAXCKM-OAQYLSRUSA-N 479.330 4.631 30 40 JJEB COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nccs2)cc(OC)c1OC 9463566 ONNLFYFFKAZJFP-HXUWFJFHSA-N 492.509 4.698 30 40 JJEB CC1(C)Cc2c(sc3ncn4nc(CO/N=C\c5ccccc5Cl)nc4c23)C(C)(C)N1 13645022 HYBYRNKTERYYQA-MRUKODCESA-N 454.987 4.703 30 40 JJEB COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4cccc(C(=O)O)c4)c(OC)c3)S2)cc1 13881557 ZMKZPABUHSWDRI-UCQKPKSFSA-N 490.537 4.873 30 40 JJEB Cc1cc(Br)ccc1NC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N 19852326 PUGUIIRKEBXHSE-UHFFFAOYSA-N 484.404 4.937 30 40 JJEB CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)cc1 20292032 SPWZDSXZMGYUPI-NIYFSFCBSA-N 476.617 4.883 30 40 JJEB C=CCc1ccccc1OCCOc1c(Cl)cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc1OC 41078495 RUNCTRXDSNHQJS-AUPYVNFKSA-N 493.947 4.985 30 40 JJEB C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccc(C(=O)OCC)cc1 100097304 XYCNEPNLGVTPHA-GRYPHDSZSA-N 471.966 4.663 30 40 JJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1 102484471 JULJVUDUVIOFGY-CJJGVWJISA-N 470.569 4.557 30 40 JJEB COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 103542298 DAAHZPCZVKQFFH-UHFFFAOYSA-N 460.108 4.872 30 40 JJEB C=CCOC(=O)/C=C/c1cc(I)c(OCc2ccc(F)cc2)c(OC)c1 226335971 SMAMKMRGAOGSRA-RMKNXTFCSA-N 468.262 4.760 30 40 JJEB C=CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)cc1OCC 408634481 VCZPMQASSVJTMW-NHDPSOOVSA-N 484.530 4.935 30 40 JJEB O=C(NCc1ccc(/C=N/c2ccc(Br)cc2)o1)C(=O)Nc1cccc(Cl)c1 408869800 UAPLXSMNDPWGDJ-FOKLQQMPSA-N 460.715 4.701 30 40 JJEB COCCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)SC1=Nc1ccc(OC)cc1 408960815 OHCSBUXPQURVJW-YJMOJNCUSA-N 451.592 4.936 30 40 JJEB CCOc1ccc(Cl)cc1/C=C1\SC(=Nc2ccc(N3CCOCC3)cc2)N(C)C1=O 409097463 GSJPQEXMEBALRS-XOLKAKTPSA-N 457.983 4.809 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Cl)c1 409314107 FDERXLBJHZQCKG-UHFFFAOYSA-N 459.731 4.549 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409358584 LZXPYBVSFSMODN-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1 2727172 CGFIHHSTMNCYRO-CJAUYULYSA-N 495.597 4.807 30 40 JJEB O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1 3287911 LESFFVDMWHQTTG-MDWZMJQESA-N 465.497 4.608 30 40 JJEB O=c1cn[nH]c(=S)n1/N=C/c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 4137461 YYGUGRRHIZEVOV-PVPASAESSA-N 452.543 4.539 30 40 JJEB CCN1C(=O)C[C@@H](C(=O)Nc2cccc(OC)c2)S/C1=N\c1cc(Cl)cc(Cl)c1 8432500 IUUHDISQDQLGGH-DJUDNFEDSA-N 452.363 4.982 30 40 JJEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1 8469050 KOIDLYFJLCPIQP-VWLOTQADSA-N 484.552 4.929 30 40 JJEB Cc1cccc(/C=N/n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)c1 8818466 JTYNOUZFYZZHKE-OCSSWDANSA-N 452.562 4.978 30 40 JJEB CC(C)(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O 8990772 GSJSEIYQPAZTQA-LSCVHKIXSA-N 459.292 4.883 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 9066881 PRODFEWTOANZOM-IUKMQXEJSA-N 462.590 4.748 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9292670 DHOGDKJYUDMSDI-DWXRJYCRSA-N 469.537 4.840 30 40 JJEB CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 9374016 ZXAGDKDKVOAOGN-BCHFMIIMSA-N 492.616 4.575 30 40 JJEB Cc1csc([C@@H](C#N)C(=O)COC(=O)c2cc3c(C)nn(-c4cccc(Cl)c4)c3s2)n1 9467269 FXSPCEPBLMZOMP-INIZCTEOSA-N 470.963 4.847 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(OC)c(Cl)c2)c1 9671242 UKEYSUFKMXDDRS-UHFFFAOYSA-N 456.951 4.982 30 40 JJEB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)N(CCC#N)c1ccccc1 9742960 TUQGWEOMRWJBQF-GOSISDBHSA-N 472.545 4.952 30 40 JJEB Cc1ccc(NC(=S)/N=C(\NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc1 14730366 WFZYBHXPCJWFHK-UHFFFAOYSA-N 457.607 4.880 30 40 JJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(c4nnc(C)s4)[C@H]3c3cccnc3)cc2)c1 16994631 XMFWIQTXTXNLIW-QHCPKHFHSA-N 498.564 4.912 30 40 JJEB O=C(Nc1ccccc1[N+](=O)[O-])/C(=N/Nc1cccc(Cl)c1)c1c(O)c2ccccc2oc1=O 17214946 AJXXZZXPNBEBDZ-NHFJDJAPSA-N 478.848 4.515 30 40 JJEB C=CCOc1ccc(/C=C2\NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OCC 32111779 FRYRIVAHADMKII-ATVHPVEESA-N 459.365 4.675 30 40 JJEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1cc(Br)ccc1O 33291237 KZBNNKOHOLEGRZ-RIYZIHGNSA-N 454.143 4.809 30 40 JJEB C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 33747526 XDTDQRAECGWWCF-HSZRJFAPSA-N 478.618 4.883 30 40 JJEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(C)o2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1 102486021 BGBFVLRXMYQOIG-YDJIHCHBSA-N 464.474 4.972 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC 102503106 GRDPBRUATAGGKV-MRJHHRETSA-N 476.510 4.841 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 102771195 LQSYHLIDDKKMIS-KXDYMIPJSA-N 482.580 4.740 30 40 JJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1OCC 408802701 GGFFDBYDRKVZEH-GZTJUZNOSA-N 499.361 4.696 30 40 JJEB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O 409065136 HRPTUJMKBUODMI-LEBHLANCSA-N 469.588 4.504 30 40 JJEB CCCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(OC)c2)S/C1=N/c1ccc(Cl)cc1 409085919 TZCBEYAATUVWMY-DMDNQVQLSA-N 474.966 4.914 30 40 JJEB C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)C1=O 409096170 KAFITGKAHPEEHW-WOJGMQOQSA-N 491.338 4.828 30 40 JJEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(Br)cc1 409142837 DOMIRKRJTVPOKM-MPSNRTQHSA-N 457.327 4.675 30 40 JJEB C[C@H](Oc1ccccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O)C(=O)O 409276380 QIYAWFIOYYIWPF-INIZCTEOSA-N 453.454 4.544 30 40 JJEB N#Cc1cc(Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(-n2nnc3ccccc32)cc1C#N 1107686 GNJRULZFEFUNRF-UHFFFAOYSA-N 482.459 4.757 30 40 JJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc([N+](=O)[O-])c1 1434622 QICOLYFRIZTQQN-IQGLISFBSA-N 476.529 4.917 30 40 JJEB Nn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccc(F)cc1 2394846 WGVMUMFURLTSEL-UHFFFAOYSA-N 479.381 4.566 30 40 JJEB C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 2704341 TUGOMORXGLMSFJ-RUZDIDTESA-N 467.477 4.832 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C1=O 8722212 PIRDXQYKERROGD-UDWIEESQSA-N 452.919 4.859 30 40 JJEB C=C(C)Cc1c(O[C@H](C)C(=O)NC2CC2)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8792544 DGEPIHBRJXLDMR-MRXNPFEDSA-N 451.526 4.756 30 40 JJEB biogenic CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C(Cc1ccccc1)Cc1ccccc1 12625697 GLRCAUKYKZCSDR-UHFFFAOYSA-N 480.590 4.879 30 40 JJEB N#CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)c1ccccc1 13133981 LWZMSJJBCIPGGR-UHFFFAOYSA-N 478.936 4.827 30 40 JJEB COc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3ccc(O)c(C)c3O)n2)cc1OC 13305379 GFEDYJLCAIBZTA-JFLMPSFJSA-N 456.502 4.993 30 40 JJEB COc1ccc(N2COc3ccc4c(c3C2)O/C(=C\c2ccc(OC)c(OC)c2)C4=O)c(OC)c1 13735057 JDDVUFIDFMXTPK-ROTLSHHCSA-N 475.497 4.694 30 40 JJEB O=C1CCCC2=C1C(c1ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc1)C1=C(CCCC1=O)N2 20030278 JDXPPLCXVQDZAI-UHFFFAOYSA-N 483.973 4.809 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(OC)c1OC 20132774 OMBRXNLLPINOCJ-XMMPIXPASA-N 492.572 4.760 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(OC(F)F)cc3)=C(C(F)(F)F)Nc3ncnn32)cc1 36612263 TXTYYBMMBPJRLW-INIZCTEOSA-N 466.366 4.602 30 40 JJEB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1cccc2ccccc12 100914895 GXIZBLKOFGGQGM-CAOCKLPOSA-N 480.520 4.837 30 40 JJEB CCOc1cc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O 102860584 VUHYGELJMZJCDW-SELCWUDQSA-N 456.545 4.552 30 40 JJEB Cc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(F)cc3F)C(=O)N2C[C@@H]2CCCO2)c(C)c1 102962361 GFVNNKVDKGHHJW-AUCZHBGZSA-N 473.545 4.721 30 40 JJEB C=CCOc1ccc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)cc1OC 408632174 OKKPHHTXFVQXGX-ODLFYWEKSA-N 473.938 4.925 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OCC)c2)C1=O 409057538 PTPFHKRILNEYOV-XDHOZWIPSA-N 488.924 4.565 30 40 JJEB COC(=O)COc1c(Cl)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Br 409103185 XIRKNSHMRCVVJA-TXNBCWFRSA-N 466.641 4.514 30 40 JJEB COc1cccc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)c1O[C@H](C)C(=O)O 409236119 RDHHPSOQAAELCP-XBDQXEDDSA-N 467.330 4.746 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(OC)c(OCC)c1 8437440 CNGBHEWBLOPFOS-HXUWFJFHSA-N 498.373 4.988 30 40 JJEB COc1ccc(N/C=C/C(=O)C2=NO[C@H](CNc3ncc(C(F)(F)F)cc3Cl)C2)cc1 8857304 VENAUKZDJBBSIV-LFAOLKIESA-N 454.836 4.514 30 40 JJEB C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3CC)cc2)n1 8917385 LKURUHOGCBLGDV-INIZCTEOSA-N 481.043 4.614 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(OC)cc1 9122130 QURUPNXMJNOKLX-ZHHPLPSFSA-N 486.996 4.511 30 40 JJEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)[C@H](C#N)c2ccccn2)c1 9282908 OCIWJJLOEIJUJR-OAQYLSRUSA-N 481.961 4.615 30 40 JJEB N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2c1CCCCC2 11667571 GEFHNDAGMJRYOR-UHFFFAOYSA-N 491.638 4.888 30 40 JJEB CN(Cc1ccccc1)c1oc(-c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)nc1C#N 12421319 SKNJAXXTSYMAAG-UHFFFAOYSA-N 472.570 4.670 30 40 JJEB Cc1cccc(/N=C2\S[C@@H](CC(=O)NCc3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)c1 12797633 VTVXSJOKORJHBP-HZVWYJMBSA-N 487.581 4.562 30 40 JJEB C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCCC)c(OCC)c4)c(=O)n3n2)cc1 16736621 FHSLGZCFSDNMAX-QJOMJCCJSA-N 477.586 4.508 30 40 JJEB COc1ccc(NC(=O)[C@H](OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)cc1Cl 28464880 OBVDOKXODIUXIL-HSZRJFAPSA-N 477.904 4.738 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](C)NC(=O)c1ccccc1C 33903885 KUKYMSVKIUBOSI-IBGZPJMESA-N 463.607 4.611 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Br)cc2)cc1 102531349 XCIUAQWYOOZZND-YDJIHCHBSA-N 468.303 4.673 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Br)cn3)[C@H]2c2ccccc2)cc1 102892390 IAEHSKROKRMOSW-MRJHHRETSA-N 479.330 4.869 30 40 JJEB CC(C)(C)c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 408742387 QVONXKVORLYSRM-FZJZADEZSA-N 458.381 4.513 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3cccc(C)c3)cc2)S1 409080544 ILBUJZJACXDLDF-QNGOZBTKSA-N 465.571 4.922 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Br 409083821 VTVKHYNAGHIHOZ-ZROIWOOFSA-N 461.109 4.568 30 40 JJEB CCN1C(=O)/C(=C\c2ccccc2OC(C)C)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409158721 YPYKFUCLCKMXRM-LQLRGMOSSA-N 479.602 4.570 30 40 JJEB N#CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br 409276927 YBZSOBDKPPMXDZ-UHFFFAOYSA-N 465.351 4.991 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(OCC)c1 409315828 KSFSULYSHLCQCZ-UHFFFAOYSA-N 464.747 4.751 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409359453 OGPNSFUJPVCWGZ-OAQYLSRUSA-N 484.025 4.975 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccc(F)cc1 409405604 OUNRRKBNGGEYAA-KLDKWKSESA-N 468.912 4.598 30 40 JJEB Cc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1[C@@H](C)C(=O)O 1531385202 RIFLMLCXQUBCAR-CTOFZRSPSA-N 450.498 4.854 30 40 JJEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc23)cc1 2415341 UVGHKSMNMILDHB-MZJWZYIUSA-N 475.961 4.844 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccc(OC)cc1 2443381 XWACMPXEUCUAPO-UHFFFAOYSA-N 473.396 4.941 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1Cl 9271991 TVYCLNKWVNOMFJ-FQEVSTJZSA-N 464.345 4.925 30 40 JJEB CSc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCOCC2)cc1 9483137 WKWXPGCIVYYAMT-HHHXNRCGSA-N 491.657 4.884 30 40 JJEB Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(N(C)C)cc3)c([N+](=O)[O-])c2)c(C)c1 12587617 LBMZNOXVPZZMLP-BUVRLJJBSA-N 467.551 4.524 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC[C@H]1CCCO1)[C@@H]2c1ccccc1 14605409 LSWMWHPQOAHPSL-NFQMXDRXSA-N 459.590 4.598 30 40 JJEB Cc1ccccc1C(=O)Oc1ccc2ccccc2c1/C=N/Nc1nc(=O)c(C(C)(C)C)n[nH]1 16776889 XHNNSZZTOUHZFD-JFLMPSFJSA-N 455.518 4.589 30 40 JJEB CCOc1c2c(c(CSc3nc(C)cc(COC)c3C#N)c(OCC)c1OCC)C(=O)OC2 96336494 NGDCFCIQMSKGGI-UHFFFAOYSA-N 472.563 4.567 30 40 JJEB COc1ccc(/N=C2/S[C@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2cccs2)cc1 100129164 OQGUIDHTXCAROZ-XUKXGFMLSA-N 451.573 4.917 30 40 JJEB CCN(CC)S(=O)(=O)c1cc(/N=C2/C(=O)N(Cc3ccccc3)c3ccccc32)ccc1C 100893274 HFTHQTCISSIMOV-IMVLJIQESA-N 461.587 4.693 30 40 JJEB COc1ccc2c(CCN/C(=N\C(=O)/C=C\c3ccccc3C)Nc3nc(C)cc(C)n3)c[nH]c2c1 101381777 JESBVMGUJTYISE-XFXZXTDPSA-N 482.588 4.732 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccccc1OC 102557924 MSFXWHOCPARKPN-UIDQEFQQSA-N 481.589 4.574 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(Br)c1 408702499 FLQFDNGOAVSCTR-GOSISDBHSA-N 464.381 4.904 30 40 JJEB O=[N+]([O-])c1cc(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn23)c(O)c([N+](=O)[O-])c1 408721330 OWZIJFFZYIZMNL-DNTJNYDQSA-N 472.211 4.629 30 40 JJEB COc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCC(=O)Nc1ccccc1 408915070 UKTWYOUHPMHNAY-UHFFFAOYSA-N 492.325 4.938 30 40 JJEB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCCS/C1=N\c1ccccc1 3297008 AIBXWCJDNQXABW-QPLCGJKRSA-N 477.611 4.705 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 9122837 HHKDCGVSUQFAQS-HOGKFDNTSA-N 470.997 4.629 30 40 JJEB Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)c1 9201571 YYJCCFMADDUHRK-NRFANRHFSA-N 463.607 4.689 30 40 JJEB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C#N)cc3)nc2-c2ccc(OC)cc2)cc1 9272594 FBDODWRYTZBJMU-UHFFFAOYSA-N 483.553 4.825 30 40 JJEB C=CCn1c(SCc2cn3c(C)cc(C)nc3n2)nc2sc3c(c2c1=O)CCCCC3 9403799 CRINRYYBVVEPOX-UHFFFAOYSA-N 451.621 4.865 30 40 JJEB C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3[C@H](OCSC)C[C@@]21C 12364643 HJAGJZNFVJYWMX-QCVMBYIASA-N 456.604 4.719 30 40 JJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccccc1 20357869 VDRNLFOVXUSQQG-AREMUKBSSA-N 470.569 4.796 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3[N+](=O)[O-])c2c1 35164883 QGSUVDLLQFXYDH-RUZDIDTESA-N 497.507 4.906 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(Br)c1OCc1ccccc1 100181747 AFTJQLPUITVNHR-WHVCCQFQSA-N 495.373 4.568 30 40 JJEB CCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Br)S/C1=N/c1cccc(C(=O)O)c1 100310893 CXLDBXSRMVEKAN-XQGMVTDFSA-N 491.363 4.788 30 40 JJEB CC1(C)[C@H]2CC[C@@]1(C)/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S1)C2 100833377 SUTNLVFOKIDYPE-NYURYYENSA-N 477.428 4.568 30 40 JJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102646750 FYQWNIMULKKARD-HUPAGYGUSA-N 453.538 4.983 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)nc1C 102883959 OYEGKCKZBFIWQP-GROYHEBESA-N 468.918 4.518 30 40 JJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)ccc1O 102886216 CCTNAQBBGFUJMK-MRJHHRETSA-N 453.878 4.659 30 40 JJEB CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC 408899011 RTPXTRRLMSGZBU-UHFFFAOYSA-N 460.368 4.900 30 40 JJEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(I)c1OC(C)C 408932598 XYJXBAUSEFZQMQ-OEAKJJBVSA-N 480.346 4.674 30 40 JJEB COc1cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)ccc1OCc1ccccc1C#N 409140882 GMTDHSHKOLOAGS-UCQKPKSFSA-N 469.522 4.546 30 40 JJEB C=CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409296606 UIUBATYJIWASJG-UHFFFAOYSA-N 491.729 4.730 30 40 JJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 409356178 FSLNZSPFLLNZLT-UHFFFAOYSA-N 493.614 4.906 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(C(C)=O)c2ccccc12 1531264719 DBMAYQIPEQSSBE-WYMPLXKRSA-N 451.324 4.609 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCOCC2)cc1C 1531289683 SWESQGRXGMEFLN-KSXCTLEASA-N 483.410 4.700 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccccn2)c1C 1531326612 OMJYITCGZFXAMG-VULFUBBASA-N 464.367 4.796 30 40 JJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br 2095279 XUEFPOMCGWXAFA-NRFANRHFSA-N 478.383 4.778 30 40 JJEB C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(COc4ccc(Cl)cc4)n3C)c2C#N)C1 3401686 MTYFFOXEBSHBFX-ZDUSSCGKSA-N 488.038 4.836 30 40 JJEB COc1ccc(-c2cc(C(=O)OCC(=O)[C@@H](C#N)c3nc(C)cs3)c3ccccc3n2)cc1 9244728 MOTBFEMERDPONQ-HXUWFJFHSA-N 457.511 4.709 30 40 JJEB COc1cc(C#N)ccc1O[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 9496947 CZGHMUMFMYJMRO-OAQYLSRUSA-N 482.290 4.996 30 40 JJEB COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN(C)Cc2nc3ccccc3s2)cc1 12588344 DQDAJTZMJYTGDR-UHFFFAOYSA-N 459.575 4.655 30 40 JJEB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C#N)CCCCC4)C2=O)cc1 13041777 SGUZHAHDYGKULE-AREMUKBSSA-N 478.618 4.592 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(OC)c(OC)c1 20149995 SBKLYQKWJWQKNO-VWLOTQADSA-N 492.572 4.760 30 40 JJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cccc(Cl)c2)cc1 20235416 YNFQJKYCMLLDBF-UHFFFAOYSA-N 453.951 4.549 30 40 JJEB C=CCOc1ccccc1CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(CNC(C)=O)s1 32717137 AADIJIJKDKLXFG-UHFFFAOYSA-N 484.643 4.961 30 40 JJEB CCCN1C(=O)/C(=C\c2ccc(OCC(=O)OCC)c(OC)c2)S/C1=N/c1ccccc1 103217589 GOUXKWPTANHHMM-KWZOLKRCSA-N 454.548 4.651 30 40 JJEB N#CC1(c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 226002766 OLJFQCMAHLPVOO-UHFFFAOYSA-N 479.989 4.725 30 40 JJEB COc1cc(/C=N\O)cc(I)c1OCc1ccc(Cl)c(Cl)c1 226327404 CTXBQDIEHKHORO-GXHLCREISA-N 452.075 4.994 30 40 JJEB C=CCN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N(c2ccccc2)C1=S 408730209 OQGGKEUJILVVPJ-XDJHFCHBSA-N 459.483 4.585 30 40 JJEB O=C1NC(=Nc2cccc(Br)c2)S/C1=C\c1ccc(I)cc1 408740103 DLGWLETVQGIHKU-ZSOIEALJSA-N 485.144 4.945 30 40 JJEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(N)=O 408842866 CLWLHFXMDFYHOF-YMEJOGPJSA-N 479.602 4.742 30 40 JJEB CCOc1c(I)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC 408898260 PNOGSGMIGILWGI-UHFFFAOYSA-N 494.325 4.827 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccc2ccccc2c1 408902355 NFFJLGOCPDIOLD-LFVJCYFKSA-N 498.604 4.969 30 40 JJEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc(Br)c1OCC#N 408906640 CQMNDBCMAHSALD-NVEQVSHNSA-N 472.364 4.902 30 40 JJEB N#Cc1ccccc1COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1 409245558 VUGWVERXHBHUKU-FSJBWODESA-N 487.512 4.951 30 40 JJEB COC(=O)[C@H](C)n1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 409400992 BMDUFQLSDCRLMT-SFHVURJKSA-N 450.498 4.634 30 40 JJEB COc1cccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)c1 6443195 BZRWODFHRRDCOO-NIYFSFCBSA-N 469.541 4.992 30 40 JJEB COc1cccc(/C=C2\SC(=S)N(CCCC(=O)N(CCC#N)c3ccccc3)C2=O)c1 8819234 ZQGOVSUSVOSBHX-FXBPSFAMSA-N 465.600 4.623 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C 9042522 KGDVKOLBBMPZOD-XMMPIXPASA-N 468.569 4.843 30 40 JJEB COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1 9850932 LRVDSSHAYVZEKC-WNMDNWPKSA-N 459.571 4.898 30 40 JJEB CC1(C)[C@H]2CC[C@]1(C)/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S1)C2 10130820 XXWMHCISGMYXJS-ATSQZADBSA-N 466.529 4.824 30 40 JJEB CCN(Cc1ccccc1)c1ccc(/C=c2\sc(=C(C#N)C#N)n(-c3c(C)cccc3C)c2=O)cc1 12565299 LCXGRDROCYEGQK-PKAZHMFMSA-N 490.632 4.569 30 40 JJEB O=[N+]([O-])c1ccc([C@H]2CCCC/C2=N/OS(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 12958156 COVQFBHARFDKHN-JXLCAQNNSA-N 453.860 4.576 30 40 JJEB Cc1ccccc1CN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(Cl)cc1 226068495 RQCVKVFENCZVJV-UHFFFAOYSA-N 467.978 4.544 30 40 JJEB C#CCOc1c(I)cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OC 408554227 BZMHUHDKCQKLIA-IBGZPJMESA-N 499.757 4.744 30 40 JJEB COc1cc(OC)c(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Cl 408590293 OPBZOZDMCYJFBZ-DSTAISPBSA-N 472.928 4.583 30 40 JJEB C=CCOc1cccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1 408627538 NZIOHKQWGLFFNS-UHFFFAOYSA-N 450.560 4.778 30 40 JJEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)c(I)c2)C1=O 408918875 QABVDHDPSASLMN-WOJGMQOQSA-N 493.297 4.679 30 40 JJEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccc(F)cc1 408937065 MHBVLRYJWVXBQS-LZYBPNLTSA-N 481.261 4.724 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)cc(OCC)c1OC 409067989 SAFNJJWYSQCGBC-SFQUDFHCSA-N 470.978 4.616 30 40 JJEB CC(=O)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409285585 UIZNWSYETQJPKW-UHFFFAOYSA-N 494.473 4.956 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 409299053 PGAZFKADSJUPFA-UHFFFAOYSA-N 486.709 4.961 30 40 JJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc2ccccc2c1 409352325 VIDFNZJADCHHHB-UHFFFAOYSA-N 460.559 4.936 30 40 JJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OC)CC(=O)O4)C2=O)cc1OC 604403916 DLEKLVVIFAAREG-QRAWFLTRSA-N 458.466 4.770 30 40 JJEB biogenic N#Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)sc2c1CCC2 3345669 XMTMERFMKGAWSV-UHFFFAOYSA-N 464.012 4.579 30 40 JJEB C=CCN(C(=O)CSc1nnc(-c2ccncc2)n1CC)c1nc(-c2ccccc2)cs1 9647208 CJDXISKGXDZADP-UHFFFAOYSA-N 462.604 4.795 30 40 JJEB CCCN1C(=O)[C@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1ccc(F)c(Cl)c1 12601910 FQGWWVWDAINVRW-YPYXJLKGSA-N 479.961 4.867 30 40 JJEB C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1 13679103 ZJOOJIQDRDUXEQ-MRXNPFEDSA-N 483.417 4.739 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Cl)cc2)cc1 16732518 SODIIVNUCHKYJK-HSZRJFAPSA-N 468.981 4.825 30 40 JJEB Cc1ccc(OCc2nc(C#N)c(NC[C@H](c3ccc(Cl)cc3)N3CCOCC3)o2)c(C)c1 35672062 CYRVAXSHFPOWDF-JOCHJYFZSA-N 466.969 4.881 30 40 JJEB C(=N/c1nc2ccccc2nc1N1CCOCC1)\N1CCN(C(c2ccccc2)c2ccccc2)CC1 62330682 KVGMBYGKKQWMOP-UQRQXUALSA-N 492.627 4.533 30 40 JJEB C=CCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1cccc(Cl)c1C 103649865 RTDFDRIPUPZVIN-YQMDHOPXSA-N 458.927 4.703 30 40 JJEB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)cc1 409151388 BABGWIOEODMGCG-CIAFOILYSA-N 459.483 4.502 30 40 JJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)c1ccc(Br)cc1 409356238 LUXAGTUUJHZBMG-UHFFFAOYSA-N 474.380 4.789 30 40 JJEB COC(=O)[C@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1OC 409401860 FMWAWTQIHLVRQE-INIZCTEOSA-N 491.931 4.548 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 409405955 PMYLYXDKAIACOE-HZVDNRATSA-N 486.311 4.622 30 40 JJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OC(C)=O 1531249948 ZKCQGLJBQCKJPE-AZRQGOPLSA-N 486.366 4.879 30 40 JJEB COc1cc(/C=N/n2c(S)nnc2C(F)(F)F)cc(Br)c1OCc1ccccc1 1807381 SDIDPLBWAKPLSH-NUGSKGIGSA-N 487.301 4.818 30 40 JJEB CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 2618048 OGXSFUFJSWWJKL-QFIPXVFZSA-N 474.508 4.551 30 40 JJEB COc1cc2cc(CN(CCc3cccc(C)c3)/C(S)=N/CCCN(C)C)c(O)nc2cc1OC 8686722 ZMHBSDJZDVQTAV-UHFFFAOYSA-N 496.677 4.548 30 40 JJEB COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O 9271294 BKEANCAGURPNLO-FQEVSTJZSA-N 450.516 4.565 30 40 JJEB CC(=O)C1=C(C)N(CCc2ccccc2)C(=O)[C@@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F 12402698 UCPPGWPNTIHXEF-AREMUKBSSA-N 486.534 4.963 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccccc2OCCOCCOc2ccc(C)cc2)SC1=S 13896151 PAABGNQPWVBYRV-XLNRJJMWSA-N 455.601 4.857 30 40 JJEB CCOc1cc(/C=N/c2sc3c(c2C#N)CCCC3)cc(I)c1O 13898475 JKYIFRTZFBMKNI-UFFVCSGVSA-N 452.317 4.958 30 40 JJEB CCOC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)ccc2C#N)c1 33011304 ZSAOGRCIHUPORF-UHFFFAOYSA-N 477.542 4.545 30 40 JJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 101294011 XKZDVIWKWNTZBJ-NXLSWJSLSA-N 466.553 4.544 30 40 JJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1 102491540 WDMVKXMUGIFKMV-ONQGDUAMSA-N 484.596 4.947 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OCCC)cc2)cc1 102509559 KHFOGKRNOSRUGF-CJJGVWJISA-N 492.616 4.804 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 102735167 CPBJEEVCZKVDDL-RPUIFAKWSA-N 470.481 4.540 30 40 JJEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cccc1OC 408529610 IPZRBYVPSHITMY-ODLFYWEKSA-N 488.949 4.597 30 40 JJEB CCN1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)S/C1=N/c1ccc(OC)cc1 409221606 SWGSVKBZODSYTI-BHNJIMPVSA-N 461.337 4.810 30 40 JJEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2 409315794 KQCLUWRCNQKBNF-UHFFFAOYSA-N 499.321 4.726 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCCC2)cc1 1531310289 YOGQPVJXQPSWMF-PCLIKHOPSA-N 453.384 4.984 30 40 JJEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OC 1531333482 TWJDVUFAQABXKZ-KIQCMGJBSA-N 458.356 4.962 30 40 JJEB C[C@H](NC(=O)N[C@@H](C)c1ccc(N2CCNC2=O)cc1)c1ccc(-c2cccc(C#N)c2)cc1 1564543434 HSTWSXTZMVQECN-OALUTQOASA-N 453.546 4.876 30 40 JJEB C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3c[nH]c4cc(OC)ccc34)c(=O)oc2c1C 8765319 AFFFDFJRRIZSHG-UHFFFAOYSA-N 474.557 4.756 30 40 JJEB biogenic COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O 8918984 GBXAWFKVINVHFZ-IBGZPJMESA-N 470.934 4.910 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9354268 UBXJAXKGFXRWLQ-SSOJOUAXSA-N 455.510 4.797 30 40 JJEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2[C@H]1c1ccccc1[N+](=O)[O-] 9427240 YWTXQSDETKODIG-NRFANRHFSA-N 477.546 4.805 30 40 JJEB COC(=O)c1ccc(COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)c3ccccc3)cc2)cc1 9443576 KRVIPXAVEXZGRD-XMMPIXPASA-N 456.498 4.563 30 40 JJEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)c2C#N)C1 13069655 RKQHLRZDMQAXBG-RVFQGNMQSA-N 470.639 4.600 30 40 JJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccccc3F)cc2)c1 20229491 YGXGIPOKAFLLIE-AREMUKBSSA-N 488.559 4.853 30 40 JJEB C=CCc1cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc(OC)c1OCCOc1ccc(C)cc1 41078532 RPGLBBLNRMXVOB-IQVAWJCQSA-N 473.529 4.640 30 40 JJEB Cc1ccc(OCCN2CCN(c3cc(C(C)C)c(C#N)c4nc5ccccc5n34)CC2)cc1 52634619 KBAJQYKQMBUQFU-UHFFFAOYSA-N 453.590 4.992 30 40 JJEB CC(C)CCN1C(=O)/C(=N\Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc21 102051470 VTNYEUZVFQVMNV-ULJHMMPZSA-N 465.388 4.731 30 40 JJEB COc1ccc(/N=C2\S[C@@H](CC(=O)NCc3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1 102819547 ZDWWLXPUMICKDH-PNJMJVHGSA-N 477.561 4.673 30 40 JJEB C#CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1Cl 408871048 VNGTWBKXVJESHF-UHFFFAOYSA-N 456.885 4.935 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 409354800 AJERHTMPSDIFFG-UHFFFAOYSA-N 484.025 4.902 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O 1531227154 UUWJDDLQNANRSJ-LSHDLFTRSA-N 479.718 4.651 30 40 JJEB C#CCOc1c(OC)cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531254836 KZKAKTZXCMPLCG-NXYZXBHKSA-N 498.377 4.584 30 40 JJEB C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCCCC)c(OCC)c1 3636472 CEURZNUKZYEIQE-QFIPXVFZSA-N 458.580 4.644 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccncc1 9043276 SGKYXHYYXDBTJK-UUALVTFQSA-N 499.611 4.733 30 40 JJEB C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cc(Br)ccc2O)cc1OC 9253030 XZZCNNPDZQVGIK-GOSISDBHSA-N 476.367 4.550 30 40 JJEB Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(S[C@@H](C)C(=O)Nc4ccccc4C#N)nnc23)c1 9558750 RNUKWKDJTMDIII-SFHVURJKSA-N 494.580 4.641 30 40 JJEB Cc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C2CCCC2)cc1 12797685 KDMJMCLRCHVXRT-FDHBPBSMSA-N 451.548 4.596 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(CC=C)c2C)nnc1[C@H]1COc2ccccc2O1 13112840 YMMIBWHFCAIUSO-JOCHJYFZSA-N 450.564 4.556 30 40 JJEB N#Cc1ccc(CSc2nnc(NC(=O)COc3ccc(C(=O)c4ccccc4)cc3)s2)cc1 14621520 WEMVBQGLIWRDRZ-UHFFFAOYSA-N 486.578 4.951 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20230430 ORCRJFKOACPQNM-XMMPIXPASA-N 450.579 4.704 30 40 JJEB CC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C3CC3)C2=O)cc1 105757056 RVNNSMKBTGVTST-MJOLOOBESA-N 459.930 4.804 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OC)c(OCC)cc1Cl 408841396 GSILCYIWVNCWMZ-NRFANRHFSA-N 453.922 4.879 30 40 JJEB C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC 408893404 BMSJACQXGWXBRM-UHFFFAOYSA-N 484.390 4.903 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)C(=O)NC1=S 408903590 TXTHTISTQOHKMS-MHWRWJLKSA-N 491.396 4.784 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O 409049858 YFXGNVISFTUKGP-PXLXIMEGSA-N 477.538 4.761 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O 409129177 RASJAKBESGGTCV-LICLKQGHSA-N 492.713 4.668 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 409348941 QVUONEZQPXFGKW-UHFFFAOYSA-N 492.004 4.932 30 40 JJEB COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(OC)c2)C4=O)c(OC)c1 604406154 XGGWJDIOPGIRKC-HRGKPLJHSA-N 488.492 4.778 30 40 JJEB biogenic CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C(C)C(=O)[C@]3(O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@H]3C=C1C)C2(C)C 958322895 WTURHHSEHGCTBS-YTDOAFSOSA-N 480.601 4.668 30 40 JJEB biogenic,in-vitro C=CCN(CC=C)C(=S)Oc1ccc(C(=O)Nc2ccc(I)cc2)cc1 1434817 NJZQXNAZWAZLRN-UHFFFAOYSA-N 478.355 4.881 30 40 JJEB N#C[C@@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 2422296 HFKLRQMIFPEQAN-HSZRJFAPSA-N 497.986 4.960 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OC 8439210 UFTUYSAEWYPAGJ-FYJGNVAPSA-N 452.532 4.552 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1ccccc1C 9302480 VWYYTWDUARWPCL-UHFFFAOYSA-N 451.577 4.789 30 40 JJEB C=CCn1c(C)nnc1SCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OC)cc1)CCCC2 9449341 IKWKWMXKUHFTAT-UHFFFAOYSA-N 497.646 4.705 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 9994539 PIQRTWSOODHLLC-AREMUKBSSA-N 483.568 4.799 30 40 JJEB C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCOC)cc1OCC 11915316 NYXGXPZFVDWGIN-DEOSSOPVSA-N 463.530 4.647 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc3cc(OC)ccc3c2)c([N+](=O)[O-])c1 12561308 UHNMNHPHGFOZRL-LFVJCYFKSA-N 470.551 4.623 30 40 JJEB CC(C)Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nc2sc3c(c2c1=O)CCCC3 12615260 SXNCBVHMOBJCNS-UHFFFAOYSA-N 497.602 4.503 30 40 JJEB COc1cccc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(C)cc2C)c1 12621177 XODJPBVMDBBVOO-JJIBRWJFSA-N 468.535 4.857 30 40 JJEB N#Cc1cccc(NC(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc4ccccc4c3)no2)c1 15675950 IFOCHSBNFBUVGU-QHCPKHFHSA-N 461.485 4.816 30 40 JJEB biogenic,in-vitro COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1OC 20263065 WJYDACFEBZXQNE-OAQYLSRUSA-N 493.387 4.541 30 40 JJEB N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 23989937 GOTIGLJSNZOYLR-UHFFFAOYSA-N 471.582 4.537 30 40 JJEB CCC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(=O)CC)n2c(nnc2C2CCCCC2)S1 27526623 LVZHFEIRPIUODC-UHFFFAOYSA-N 455.540 4.562 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)(C)C)cc1 35005912 SZAPVKWAOCUKFO-RUZDIDTESA-N 492.616 4.675 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1OCC 59136303 FZBFBBGMZUWKCL-GXDHUFHOSA-N 458.898 4.561 30 40 JJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1 102536108 VNLUSMBDGJOVOD-UUALVTFQSA-N 491.547 4.986 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 107641011 JCVYMEMGUMUGSA-GOSISDBHSA-N 493.633 4.818 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 169928098 LHHKKZIVQFWAKT-NRFANRHFSA-N 488.378 4.851 30 40 JJEB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1 222805176 QYLVMRNMPLFWNV-UHFFFAOYSA-N 479.533 4.508 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 408630884 XNQFSWXKFDBMTL-UHFFFAOYSA-N 450.560 4.702 30 40 JJEB C=CCn1cc(/C=C(\Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)O)c2ccccc21 408632480 JDTCQDSIVXDKLD-MTJSOVHGSA-N 462.531 4.847 30 40 JJEB C=CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC 408883733 UOMAGZDRMWWOOD-PDGQHHTCSA-N 475.364 4.923 30 40 JJEB C#CCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409296438 ICXIIFWRUJMVTD-UHFFFAOYSA-N 464.909 4.900 30 40 JJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OCC#N 409298668 NQNKSMGTNYVDHV-UHFFFAOYSA-N 450.926 4.891 30 40 JJEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)ccc1OCC(=O)O 665695 JQUKYDHVOWKWOS-UHFFFAOYSA-N 457.954 4.777 30 40 JJEB C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1Cc1ccccc1 2619861 LJDUPFDJQWIBCG-UHFFFAOYSA-N 456.637 4.692 30 40 JJEB N#Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3 3224092 VPXNLDPMYQGBBG-UHFFFAOYSA-N 486.622 4.988 30 40 JJEB COc1cccc(-c2nnc(S[C@H](C)C(=O)Nc3cccc(C#N)c3)n2-c2ccccc2)c1 3408579 HTYWQUOTVKPYRS-QGZVFWFLSA-N 455.543 4.934 30 40 JJEB CCOc1ccc2nc(NC(=S)N/C(=N/S(=O)(=O)c3ccccc3)c3ccccc3)sc2c1 6270845 XLAMGTOPHIIVIO-UHFFFAOYSA-N 496.639 4.817 30 40 JJEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 9041170 YHFINHZEAGCZDF-LAJDHHRJSA-N 471.888 4.958 30 40 JJEB C[C@@H](c1nnc(SCC(=O)N(CC#N)c2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1 9126179 LHWPSWKJYSUQRB-IBGZPJMESA-N 478.597 4.602 30 40 JJEB Cc1nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)n(C2CCCC2)c1C 9199466 DGRRKLATHVHNFZ-FQEVSTJZSA-N 455.628 4.815 30 40 JJEB O=C(O)c1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1 9731032 COYCBLDMXPKVRY-SLMZUGIISA-N 467.510 4.727 30 40 JJEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 13842020 FVUQHRLQOPQLCX-UHFFFAOYSA-N 486.981 4.604 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20231427 XHQBNCNTOJEHOZ-VWLOTQADSA-N 478.589 4.570 30 40 JJEB CCCCCCCCn1c(=N)c(C(=O)NCc2ccc(C)cc2)cc2c(=O)n3ccccc3nc21 101075298 LRMXXJLTGQGALL-UHFFFAOYSA-N 471.605 4.728 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)cc1Cl 102514545 XZBDBZHRPCMKAI-ZHHPLPSFSA-N 479.964 4.756 30 40 JJEB CC/N=c1/scc(-c2ccc(OC(F)F)cc2OC(F)F)n1/N=C/c1ccccc1O 103458921 ZWNQMQLQPOWBSW-AMXKIFCESA-N 455.433 4.928 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)s1 224901256 FSNZBZFGIZCPFE-UHFFFAOYSA-N 474.633 4.795 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc(N(C)C)cc2)c1C 408793398 DYRPMSDKUHMZOI-RUZDIDTESA-N 467.569 4.902 30 40 JJEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc(I)c1O 408906068 HARKAVHLUDTAGT-JSDDMWTDSA-N 480.327 4.548 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)cc(I)c3O)S2)cc1 408966928 RIVKHWHKIPZLLI-VGOFMYFVSA-N 486.718 4.550 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Cl)c(O)c(OCC)c2)C1=O 409005571 FXBMWHQLLIIRPL-PDGQHHTCSA-N 487.961 4.614 30 40 JJEB C[C@H](Oc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1)C(=O)O 409276787 WLUWLAVXNZDLHL-HNNXBMFYSA-N 481.430 4.816 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OC(C)=O)ccc2ccccc12 409292558 HCXOBJXXVMGBNI-UHFFFAOYSA-N 464.319 4.682 30 40 JJEB Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 2412584 OTBCODNQBRNHQD-VULFUBBASA-N 461.934 4.535 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 2704320 KQCOPDFZKNJMCI-RUZDIDTESA-N 467.477 4.832 30 40 JJEB CCCCN(C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c2ccccc21 8430693 XKWCTPCDMGHMSE-UFSNDUKISA-N 450.579 4.647 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 9043203 PUEUOGSFYXPSBJ-VWLOTQADSA-N 489.572 4.739 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2cccnc2)cc1OC 9243501 HWSMKQWYEDMHKF-DWXRJYCRSA-N 452.514 4.864 30 40 JJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)c1c(C)n(C)c2ccccc12 9264554 TUXYFNMXMZOHDB-UHFFFAOYSA-N 462.575 4.827 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(O)c(OCC)c2)cc1 9463185 VZLOJHSRTHCLJH-QHCPKHFHSA-N 478.501 4.659 30 40 JJEB C/N=C1\S[C@@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)N1/N=C(\C)c1ccc(OC(F)F)cc1 9493042 DOXQSDOAUHNNMC-IIFRUEHMSA-N 480.924 4.624 30 40 JJEB CC(C)(C)C(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Br)ccc3N12 12364918 FEODITZITUFLNP-QDMVCWPOSA-N 496.380 4.566 30 40 JJEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccccc2)ccc1Cl 12691637 ONBVTTDNHRJCLQ-UHFFFAOYSA-N 487.936 4.900 30 40 JJEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 14091820 BNSGPFNPTRQYOX-UHFFFAOYSA-N 473.396 4.557 30 40 JJEB O=C1/C(=N\c2ccc(F)c(Cl)c2)c2ccccc2N1CN1CCN(c2ccc(F)cc2)CC1 16524130 ZVPLERPSQZJUHQ-OLFWJLLRSA-N 466.919 4.865 30 40 JJEB CCN(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(F)cc1 20014885 MLLALRUSQBYPSP-UHFFFAOYSA-N 472.382 4.513 30 40 JJEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102798724 BHBMTMOYAPOQLM-YDJIHCHBSA-N 480.473 4.672 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)nc1C 104198556 IDTIKGYEXJVIHA-GHNGSUTGSA-N 482.945 4.826 30 40 JJEB CCOC[C@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 218237147 VVVGAGBWHPFGKC-FHWLQOOXSA-N 454.773 4.589 30 40 JJEB COc1cc(Cl)c(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1OC 408587833 HKWAFGRIKGVGQQ-DSTAISPBSA-N 472.928 4.583 30 40 JJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1OCC 408804310 XHUMNHAWHHVRJM-GZTJUZNOSA-N 499.361 4.696 30 40 JJEB CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409070599 CNFMRYIQAMTFID-VCHYOVAHSA-N 473.348 4.965 30 40 JJEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1 409079841 BQUAAWKBXXVKCR-QNGOZBTKSA-N 463.511 4.506 30 40 JJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 409092809 ZFUHCLKJNVOBLZ-WYMPLXKRSA-N 471.857 4.975 30 40 JJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)C(=O)O)c2ccccc12 409300209 VELBRBRILKTHOB-CQSZACIVSA-N 481.350 4.765 30 40 JJEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCc1ccccc1C#N 409340874 BJSAGHSHTKVFKI-UHFFFAOYSA-N 480.524 4.562 30 40 JJEB COc1cc(/C=N\N2C(=O)CSC2=S)cc(Br)c1OCc1ccccc1Cl 409349270 VILDEIWXYYOWBX-WNFQYIGGSA-N 485.812 4.884 30 40 JJEB N#Cc1ccc(Nc2cnc([C@@H]3CCCCN3Cc3c[nH]nc3-c3ccc(Cl)cc3)cn2)cn1 585293037 CKPNPTYVXHVMSD-QHCPKHFHSA-N 470.968 5.258 30 40 JJEB COc1ccc(C(=O)N2CCCCCC2)cc1N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N 604419623 PNLNXSQQOKOOFD-UHFFFAOYSA-N 488.613 4.552 30 40 JJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@H](c3ccc(OC)c(O)c3)CC(=O)O4)C1=O)cn2C 1082732999 MHYDNCVVMHIDNQ-XPVFAOKESA-N 497.503 4.958 30 40 JJEB C#CCOc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531310402 RJBUWFFGVBQROL-CAUYNWHBSA-N 468.351 4.575 30 40 JJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 3110538 SSEPQPYFPJXSGR-QFIPXVFZSA-N 472.538 4.559 30 40 JJEB COc1ccc(-c2cc(C(=O)OCC(=O)[C@H](C#N)c3nc(C)cs3)c3ccccc3n2)cc1 9244726 MOTBFEMERDPONQ-FQEVSTJZSA-N 457.511 4.709 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)cc1Cl 9462436 GSBPDXLXVXUGFL-NRFANRHFSA-N 486.355 4.867 30 40 JJEB Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 16268268 VROPCRBNLFRMQY-DEDYPNTBSA-N 486.622 4.737 30 40 JJEB C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@@]2(C)[C@@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 25757055 UURAUHCOJAIIRQ-IMLHUGSKSA-N 493.754 4.968 30 40 JJEB in-vitro C[C@@H]1CN(C(=O)CCN2C(=O)NC3(CCCCC3)C2=O)/C(=N/c2ccc(Cl)c(Cl)c2)S1 32808632 VPWOMVWFOUCUBP-OPLSWVRWSA-N 483.421 4.590 30 40 JJEB CN1C2=C(C(=O)CCC2)C(c2ccccc2OCC(=O)Nc2ccc(F)cc2)C2=C1CCCC2=O 33707398 PUEIBTPUFFSEBG-UHFFFAOYSA-N 474.532 4.886 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 102555608 IEUPNFNVKXWNRZ-IUKMQXEJSA-N 488.540 4.508 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409340910 CABGKMMUGBIRJS-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB CC(=O)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409401647 DVABCGCDTWCCSX-UHFFFAOYSA-N 462.303 4.634 30 40 JJEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(O)cc2)nc1C 702936 ONILDDAGWAPUOG-HXUWFJFHSA-N 474.494 4.889 30 40 JJEB COC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(C(=O)OC)cc4)o3)C(=O)N2C)cc1 8452666 YWQPYFFLFNMLIT-DXNZBDRBSA-N 476.510 4.754 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCCCC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1 8951626 AGQACEPNAYTNOG-WFXBMRRRSA-N 486.615 4.721 30 40 JJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 14133359 HOZOGTUVGITQMT-UHFFFAOYSA-N 451.577 4.692 30 40 JJEB Cc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3F)C(=O)N2C[C@@H]2CCCO2)c(C)c1 15912453 GFVNNKVDKGHHJW-YLUUWCJKSA-N 473.545 4.721 30 40 JJEB CC(C)c1ccc(/N=C2\C(=O)N(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc32)cc1 16575786 ZPEACADNGNTBRP-OHYPFYFLSA-N 483.572 4.965 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(CC)cc2)cc1Cl 16733212 MCBHVVFJASWWAR-JOCHJYFZSA-N 457.954 4.916 30 40 JJEB CN(C)c1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cs2)cc1 27019644 RQBPOACOYUHZJO-KOEQRZSOSA-N 483.663 4.887 30 40 JJEB N#C[C@@H](C(=O)[C@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1)c1nc(-c2ccccn2)cs1 48344505 FGBROCZJGGVAFY-LRDDRELGSA-N 457.342 4.741 30 40 JJEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1 59176638 XMYIPESTPKICCF-UHFFFAOYSA-N 480.590 4.567 30 40 JJEB C(=N/c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1)\N1CCOCC1 62527039 GTIBHODZWUDBRD-UQRQXUALSA-N 492.627 4.533 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1Cl 102881504 BERMUHUCNHFLSX-JBCNATCCSA-N 477.388 4.766 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(OCC)c1OCc1ccccc1 205697025 JJCWCWLXRRKLFZ-PXLXIMEGSA-N 481.570 4.992 30 40 JJEB COc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1OC 409008631 ZADPMXHQLWJETG-HZHRSRAPSA-N 489.553 4.613 30 40 JJEB O=C(O)COc1c(Cl)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Cl 409099199 PQAZREMATACHHO-GEVRCRHISA-N 452.172 4.830 30 40 JJEB CN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409171052 YXJLUHKMMAWPEN-XWEQAZCRSA-N 476.385 4.700 30 40 JJEB N#Cc1ccc(Oc2ccc(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)cc2)cc1 409180762 VGWKLCRVUWULCW-JZKJUIAGSA-N 475.504 4.914 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(C(C)=O)c2ccccc12 409314695 GVSLEBYUTIRVRS-UHFFFAOYSA-N 465.351 4.917 30 40 JJEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OC(C)=O 409318764 ZKCQGLJBQCKJPE-CQSZACIVSA-N 486.366 4.879 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1OCC 409350160 TUPYTKJFWPVLGW-WOJGMQOQSA-N 492.475 4.742 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O)c(OC)c1 1531347635 QOTOJYGYLPGWPM-QQUGTJAQSA-N 464.747 4.922 30 40 JJEB CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1 2727174 CGFIHHSTMNCYRO-BVZFJXPGSA-N 495.597 4.807 30 40 JJEB CC(C)CCOS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)OCCC(C)C)ccc1-2 3128863 AUHJPSKLVYXRPF-UHFFFAOYSA-N 466.621 4.761 30 40 JJEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O 8396464 TYEWNJJVMBWQCO-WOJGMQOQSA-N 474.332 4.949 30 40 JJEB CCCOc1ccc(/C=N/Nc2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])c(OCCC)c1 12555508 LJTRSXBWPYSECB-JJIBRWJFSA-N 492.598 4.649 30 40 JJEB CCOc1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(OCC)c1 12628563 ROCFVUAQTSLGKY-BCIXYHELSA-N 466.537 4.710 30 40 JJEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)nnc1-c1ccco1 13128437 RUQHPTJBMUCCIP-UHFFFAOYSA-N 460.563 4.627 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)c(OCC)c2)cc1 16734387 KFYPSBZNVIRBRF-XMMPIXPASA-N 475.497 4.727 30 40 JJEB C=CCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(OC)c(OC)c1)CCC2 95547431 DYBLTXVJILEXJC-CYVLTUHYSA-N 472.541 4.588 30 40 JJEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCOC)c1 102882921 BKCHLSYGGQTVRH-ONDFOOFZSA-N 479.573 4.647 30 40 JJEB C=CCSc1nnc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)s1 225156442 XZZHNIGOPCPNCQ-UHFFFAOYSA-N 495.051 4.612 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)cc1 408992183 QSXYRHBSAPDUKR-AQTBWJFISA-N 460.544 4.607 30 40 JJEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(O)ccc1[N+](=O)[O-] 409291383 PQERCFLZIIIJPP-UHFFFAOYSA-N 460.833 4.959 30 40 JJEB COCCn1c(C)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1C 409296733 REHOVKARSRLQIK-UHFFFAOYSA-N 470.529 4.765 30 40 JJEB COc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCC#N 409297456 KRKJRXPVHKVTOD-UHFFFAOYSA-N 495.377 5.000 30 40 JJEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCC(=O)Nc4ccccc4)cc3)C2=O)s1 409337440 USLMQFJZQULKMF-FJCJHEHBSA-N 464.572 4.536 30 40 JJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1cccc2ccccc12 409341150 CXJFXXYJANJCSC-UHFFFAOYSA-N 481.508 4.734 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409362034 SBEMEQHKQFMDRQ-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB CN(CCC(=O)Nc1sc2c(c1C#N)CCCC2)CC(=O)Nc1ccc(Cl)c(Cl)c1 9125470 JBMQPMTVSCZQHG-UHFFFAOYSA-N 465.406 4.704 30 40 JJEB COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCCC4)o2)c(OC)c1 9244644 PQISLRPGUQIFGA-UHFFFAOYSA-N 470.576 4.687 30 40 JJEB CC(C)/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 12601999 MSCADKSFLQXFEZ-IGHXUREHSA-N 476.461 4.646 30 40 JJEB O=C(Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)c1cccc(OCc2ccccc2)c1 13056599 APDHFVCASCFKPK-UHFFFAOYSA-N 477.586 4.769 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 20066042 DRVYESOYILYBCB-NRFANRHFSA-N 471.395 4.678 30 40 JJEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n1 24284831 RRWOQEPRUHMWOM-QGZVFWFLSA-N 463.481 4.508 30 40 JJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)c1 102695601 JQUKSXCSCFTNMN-WOOAAIBNSA-N 459.285 4.925 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cccc(OC)c1OC 102930673 IJQWMDDQXYASLA-NXLSWJSLSA-N 492.572 4.604 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl 409046146 IVSXFEOYDISKIN-VGOFMYFVSA-N 451.693 4.878 30 40 JJEB O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc(O)cc1O 409293516 KOZPAELLQCOCGV-UHFFFAOYSA-N 476.286 4.866 30 40 JJEB CC(=O)Oc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 781288 CQURKJWCVYWRSY-MHECFPHRSA-N 465.571 4.987 30 40 JJEB Cc1ccc(/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1Cl 996688 YFCMYEYSQIPOEZ-OAHLLOKOSA-N 452.761 4.659 30 40 JJEB COc1cccc(CSC2=N[C@H](c3ccc4c(c3)OCO4)C3=C(N2)c2ccccc2C3=O)c1 1384533 BBZATUWEOLBCSC-HSZRJFAPSA-N 456.523 4.965 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccccc1F 2792788 MZXFOCQFDIPJPJ-HJPURHCSSA-N 455.551 4.829 30 40 JJEB CCOc1cccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1 4767555 SOENZDAZVKEGQM-DQXHVOOISA-N 495.616 4.964 30 40 JJEB COC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])Sc1nnc(-c2ccccc2)n1-c1ccccc1 9010037 QMLCCFUSLODYSQ-YYADALCUSA-N 474.502 4.533 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccccc1F 9461016 GTOYDTLNCJVXAR-RUZDIDTESA-N 475.516 4.938 30 40 JJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCCCC2)c1 9987899 OSXRFFKPQDOWRF-UHFFFAOYSA-N 462.999 4.792 30 40 JJEB C=CCN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccc(CC)cc1 13505969 CVACAUJFUOTMNI-AREMUKBSSA-N 462.615 4.934 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCCOC)cc1 16733253 FZJUJJLVHHWJSS-HSZRJFAPSA-N 485.964 4.918 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 20230798 IYLCMLUWGWYPNE-VWLOTQADSA-N 462.590 4.905 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(OC)c1 20569640 CGFOBBSKFYKKAR-LZGLPUDESA-N 481.589 4.574 30 40 JJEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3CCN(Cc4ccccc4)CC3)c2C#N)C1 23253764 YTDJBDSXAQZSFV-NRFANRHFSA-N 464.679 4.917 30 40 JJEB N#Cc1ccccc1NC(=O)CSc1nccn1-c1cccc(C(=O)Nc2ccccc2)c1 33265125 AIYAEEVVCJFFGZ-UHFFFAOYSA-N 453.527 4.727 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102557024 SYBHZCAESBYTTK-SBXHHDGASA-N 492.528 4.804 30 40 JJEB C#CCOC(=O)c1cc(Br)c(-c2cc3ccccc3oc2=O)c(Br)c1 226357495 KRTUMGNUSRBLDS-UHFFFAOYSA-N 462.093 4.775 30 40 JJEB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1Br 408733011 CURFOPDSZJHPLL-QQNJPBSNSA-N 472.338 4.507 30 40 JJEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCc1ccccc1F 409402859 GIVYOZYUSCEBDA-QXVOXHNYSA-N 474.532 4.673 30 40 JJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(OC)c2)c1 3364001 WKDHMPSICXZZPV-UHFFFAOYSA-N 486.977 4.991 30 40 JJEB COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N(CCC#N)c3ccccc3)C2=O)cc1OC 8819511 SFUWXWUBNFTKNK-XLNRJJMWSA-N 495.626 4.632 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9065497 UATOXWZXYNWBGW-NXLSWJSLSA-N 468.569 4.768 30 40 JJEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC)[C@@H]3c2cccs2)cc1OC 9805156 HQWLGOCNXDUKKO-DWXRJYCRSA-N 497.613 4.707 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(OC)c1OCc1ccc(C)cc1 32194133 QGIXSCQNFKQLPQ-HYARGMPZSA-N 481.570 4.911 30 40 JJEB N#Cc1c(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]3C2=O)sc2c1CCCC2 100766292 XZNBMIFJAYRVKG-VABKMULXSA-N 455.539 4.550 30 40 JJEB COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(Br)c2)ccc1O 102626156 SBLWEHZOKDGLQD-MRJHHRETSA-N 480.314 4.790 30 40 JJEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccnc3)sc2c1 102771476 NQEBRQKVMMTXFO-NMSSPVSYSA-N 483.549 4.949 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3C)c(OC)c2)SC1=S 408571982 DQQDBENFJOLUQK-BKUYFWCQSA-N 468.600 4.717 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409346436 NYMYAKAHGXYODE-LJQANCHMSA-N 463.607 4.611 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 9241219 RVHVXMZNKPRQRA-IBGZPJMESA-N 477.454 4.589 30 40 JJEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCOC)cc1 9272801 HZRCGEFABKAUFU-XMMPIXPASA-N 451.563 4.817 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 9274400 VFNLEMMCPXAJTG-QHCPKHFHSA-N 478.932 4.921 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OCC)c(OC)c1 9295808 KDCCEXFJAZJCMQ-FQEVSTJZSA-N 498.373 4.988 30 40 JJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(Cl)cc2)s1 9449455 MSCSBPIMAHXJBR-WYRIXSBYSA-N 467.934 4.606 30 40 JJEB O=C1/C(=C/c2cccc(Br)c2)Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc21 9547422 OHACUDITLLGULH-JAIQZWGSSA-N 475.291 4.972 30 40 JJEB CCOc1ccc(/C=N/n2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)cc1 11691973 CONPMVRYDUEDTN-LQKURTRISA-N 450.502 4.700 30 40 JJEB COC(=O)[C@@](NC(=O)c1ccc(Cl)cc1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 12417847 XTBRSNHZJIOJLS-BIBXISHDSA-N 485.915 4.671 30 40 JJEB O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)n1nc(SCc3ccccc3F)nc1N2 17177813 NJKHUZHGSRIRFO-HXUWFJFHSA-N 451.483 4.640 30 40 JJEB N#CCc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 20234105 BAFUERGXDPJHGM-UHFFFAOYSA-N 473.476 4.605 30 40 JJEB COc1ccc(C(=O)C2=CN(c3ccc(F)c(F)c3)c3ccccc3S2(=O)=O)cc1OC 32984490 NZHJRBBMQLFWNI-UHFFFAOYSA-N 457.454 4.632 30 40 JJEB C[C@H]1C(=O)OCC2=C3C[C@@H](CC[C@]3(C)C=CC2=O)[C@@H](C)C(=O)OCC2=C3C[C@@H]1CC[C@]3(C)C=CC2=O 104233493 ILKXBUFXPNPCHO-ICONMNDQSA-N 492.612 4.842 30 40 JJEB N#CCc1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 225863437 LIGAPCLJFOJMJD-UHFFFAOYSA-N 465.962 4.800 30 40 JJEB C=CCOc1cccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)O)c1 408632436 IVTZCHGDWFNVKF-MTJSOVHGSA-N 467.547 4.765 30 40 JJEB C=CCOc1c(Br)cc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1Br 409010392 KGYJNTRDJRFQBD-WJDWOHSUSA-N 478.140 4.874 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(Cl)ccc2O)C1=O 409055776 PYUYVTZTTTYBTP-YBEGLDIGSA-N 464.326 4.561 30 40 JJEB Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2/C=N\O)c(C)c1 409251766 QPPLRJUWIHGEKR-ZBKNUEDVSA-N 456.134 4.654 30 40 JJEB COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OCc1c(Cl)cccc1Cl 657371 FPZTZINXUTVBSE-ZMOGYAJESA-N 465.358 4.893 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2806059 UXJMVWSNCRUMAR-KSFYIVLOSA-N 452.532 4.971 30 40 JJEB C[C@@H]1c2nc(NC(=O)CC(C)(C)C)sc2C[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@@H]12 3840754 PYOFJTDJOUVYQV-MRAHTYGOSA-N 488.698 4.579 30 40 JJEB biogenic,in-vitro O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)c1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2[nH]c1=O 6446778 MVUBOJYNRURJJV-RMKNXTFCSA-N 499.435 4.679 30 40 JJEB C=CCN1N=C(NC(=O)c2ccc(Br)cc2)SC=C1c1ccccc1[N+](=O)[O-] 8780847 DHUDDYKSBFRNMS-UHFFFAOYSA-N 459.325 4.592 30 40 JJEB C=CCOc1c(Br)cc(Br)cc1/C=c1\sc2nc3ccccc3n2c1=O 8854927 ZPVFPFBEWXXCMY-SXGWCWSVSA-N 492.192 4.547 30 40 JJEB O=C(C1=C(OC(=O)c2ccco2)c2ccccc2S(=O)(=O)N1Cc1ccccc1)c1ccccc1 9206656 LJCJLBFGULNJDJ-UHFFFAOYSA-N 485.517 4.893 30 40 JJEB C=CCn1c(SCC(=O)N(C)Cc2ccc(Br)cc2)nc2sc(C)c(C)c2c1=O 11148708 QZXVDKZTLKXQIL-UHFFFAOYSA-N 492.464 4.774 30 40 JJEB O=S(=O)(N/N=C/c1ccccc1OCc1cccc(Br)c1)c1ccc(Cl)cc1 20494502 MMGLBNTUMKGDDE-YDZHTSKRSA-N 479.783 4.994 30 40 JJEB COc1ccc(Oc2ccc(/N=C/[C@@H]3C(=O)NC(=S)N(c4ccc(C)cc4)C3=O)cc2)cc1 100200117 ZXSMMYSYMNQZDZ-QVGKIPNLSA-N 459.527 4.562 30 40 JJEB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1ccccn1 504206559 NSEAYFHZZQUXNV-IKOWIAIISA-N 478.633 4.922 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCCCC2)o1 1531269604 AOZVVYXDTIJDGV-BUVRLJJBSA-N 457.372 4.967 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2sc3c(c2c1=O)CCCC3 641548 KOAJEGSWMKDUOM-UHFFFAOYSA-N 476.023 4.916 30 40 JJEB CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)sc2c1CCC2 663320 VIKNUIAPFGSABL-UHFFFAOYSA-N 469.510 4.738 30 40 JJEB C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 3376569 HEJIENHHYRMMOI-CQSZACIVSA-N 474.051 4.831 30 40 JJEB C=CCc1cc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)cc(OC)c1OCCOc1ccccc1 9554025 RMGBIVBLUCPNOU-QNPCYTEQSA-N 476.558 4.521 30 40 JJEB COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC 12654271 WPIXDULFEQZPCV-UHFFFAOYSA-N 481.589 4.864 30 40 JJEB biogenic O=C(O)CN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2ccccc2)C2=C1CCCC2=O 19913900 YUEBWFWOMYIEPJ-UHFFFAOYSA-N 457.526 4.764 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1 100446444 RVCAXXMXMUMITE-LFVOPCPISA-N 453.292 4.680 30 40 JJEB O=[N+]([O-])c1ccc(/C=N\c2ccccc2Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c(O)c1 100732273 YRGGYGSVGFQOTG-JMIUGGIZSA-N 468.338 4.519 30 40 JJEB O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 102856525 YCPGFLJECJVUDY-NHFXJNLRSA-N 472.335 4.516 30 40 JJEB C[C@@H]1C(=O)OCC2=C3C[C@@H](CC[C@]3(C)C=CC2=O)[C@@H](C)C(=O)OCC2=C3C[C@H]1CC[C@]3(C)C=CC2=O 104233490 ILKXBUFXPNPCHO-PHEWSRCXSA-N 492.612 4.842 30 40 JJEB COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)cc(I)c1O 408751790 BSEAEUWGNVSJPH-RIYZIHGNSA-N 486.718 4.550 30 40 JJEB COc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(Cl)cc2[N+](=O)[O-])NC1=O 408754033 SPWLTJYYJXFSIS-VIZOYTHASA-N 468.716 4.911 30 40 JJEB COC(=O)Cn1c(C)c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21 409292293 DJRUOXMLRDSMAQ-UHFFFAOYSA-N 456.546 4.763 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409353317 IYRAJQIKKXEPFA-QFIPXVFZSA-N 463.607 4.630 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409360730 PQWNQUDKGFUMGF-GOSISDBHSA-N 463.607 4.557 30 40 JJEB COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(OC)c1C 1531161773 BDXRQQGYYIXANS-MSXFZWOLSA-N 458.356 4.664 30 40 JJEB COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)Nc2ccccc2C#N)cc1Cl 3258976 PZZBWASKVXFNMQ-NDENLUEZSA-N 492.944 4.929 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1C 8817859 JAHUTPFOPLOQBB-XMMPIXPASA-N 450.579 4.704 30 40 JJEB O=S(=O)(Nc1ncccn1)c1ccc(/N=C2/C[C@@H](c3ccccc3)Oc3ccccc32)cc1 9597149 JWSXTJCEXAQLNY-OKBUYZRPSA-N 456.527 4.922 30 40 JJEB CCOc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c(OCC)c1 12628566 ROCFVUAQTSLGKY-TUXOLSEKSA-N 466.537 4.710 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)c(OC)c2)cc1OC 13655498 JUEZNBMTVYQEPS-SSOJOUAXSA-N 476.529 4.976 30 40 JJEB COc1ccc(Nc2nc(N/N=C/c3ccccc3F)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 14921152 RRMRPCOJTDBBNE-AFUMVMLFSA-N 474.456 4.861 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20263143 YCWOCXRMBKYZMI-VWLOTQADSA-N 480.605 4.713 30 40 JJEB N#C[C@H](C(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc2ccccc2n1 40150590 ZGMCVFZYECNJRA-FQEVSTJZSA-N 451.448 4.982 30 40 JJEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 59415261 BHHPFKIBWAGHLZ-MOWNWVOXSA-N 479.448 4.642 30 40 JJEB biogenic C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc2c(c1)OCO2 408775660 IUQBLLDYHLXNCP-OEAKJJBVSA-N 496.519 4.698 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2C#N)cc1 408795200 UTWVEEFEZWJTFK-RUZDIDTESA-N 462.505 4.879 30 40 JJEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OCc1ccc(F)cc1 408924806 OLASMRYWUSXZHT-DHRITJCHSA-N 462.930 4.688 30 40 JJEB C=CCOc1c(I)cc(/C=C2\SC(=O)N(C(C)C)C2=O)cc1OCC 409051758 DXSWAGUCNIROEM-GDNBJRDFSA-N 473.332 4.699 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccccc1F 409071027 MYDNUIFFYJAESH-PXLXIMEGSA-N 486.499 4.808 30 40 JJEB CCOC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1OC 409285401 NOBILCFMXMIJKV-UHFFFAOYSA-N 497.979 4.930 30 40 JJEB OC(COCCC(F)(F)C(F)(F)C(F)(F)F)COCCC(F)(F)C(F)(F)C(F)(F)F 1565659626 HMLZAXKXQLGGPI-UHFFFAOYSA-N 484.224 4.827 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc(O)c2)cc1OC 870747 ALCASMRJUTVXAA-HRFSGMKKSA-N 491.584 4.970 30 40 JJEB CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 1436466 XVBAPHSVOPUAJL-QHCPKHFHSA-N 476.573 4.684 30 40 JJEB O=c1c(/C=N/c2cccc(C(F)(F)F)c2)c(Sc2nnnn2-c2ccccc2)nc2ccccn12 3191773 XOBJVFWNICMXDB-MZJWZYIUSA-N 493.474 4.591 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1OC(C)C 4762146 SLVBSYBTZLOGHB-YRSQORNKSA-N 495.616 4.963 30 40 JJEB COc1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)n2Cc2ccco2)c1 9669504 XWHPKOZTIBFZKT-INIZCTEOSA-N 459.531 4.586 30 40 JJEB COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(C(C)(C)C)cc2)N2NN=NC2=N1 10231949 ONVAYMFNDHCZNI-LJQANCHMSA-N 451.914 4.546 30 40 JJEB COc1ccc(/N=C2\S[C@@H](C(=O)NCCc3ccccc3)CC(=O)N2Cc2ccccc2)cc1 12628297 XRMZRVBFGUZRNX-MLNTVTBVSA-N 473.598 4.576 30 40 JJEB CCCCN1C(=O)CC[C@@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1OC 21144021 IOZBPYASKSZNSB-RDGATRHJSA-N 486.534 4.962 30 40 JJEB C=CCNc1nn(CC(=O)Nc2c(C)cc(C)cc2C)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1 23125515 IMHMWGPITWLEEE-UHFFFAOYSA-N 491.983 4.998 30 40 JJEB COc1ccc(-c2nc(C)c(/C(O)=N/c3nc(CN4C[C@H](C)O[C@@H](C)C4)cs3)s2)cc1 25059146 USBJWKFFHHQBCF-KBPBESRZSA-N 458.609 4.829 30 40 JJEB C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(OCCCC)cc4)nn3c2=O)cc1OCC 27022617 AFBSFWKCLQQDSC-QJOMJCCJSA-N 477.586 4.508 30 40 JJEB CC1=C[C@@H](CNC(=O)COc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 30882069 BLMUUSHYSUGIDO-KLJDGLGGSA-N 473.617 4.614 30 40 JJEB biogenic,in-vitro C[C@@H]1CN(S(=O)(=O)c2cccc(-c3csc(N/N=C\c4ccc(Cl)cc4)n3)c2)C[C@@H](C)O1 32636435 UIEYAWCMPMOZRC-RJBIFPRSSA-N 491.038 4.707 30 40 JJEB CCOc1ccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)cc1 32984479 DAKLALULJFEBGX-UHFFFAOYSA-N 465.527 4.752 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](C)NC(=O)c1ccccc1C 34868954 CIEFKWBGDBXRGP-MRXNPFEDSA-N 492.630 4.604 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 226662278 JYERSMPVHFFJDZ-ZJZBKIEZSA-N 455.945 4.730 30 40 JJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 263628968 LJLBDQCPPXQDBA-SNHGZMDHSA-N 471.340 4.722 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC 408771384 GBSHMRWFNFAZSE-MHWRWJLKSA-N 475.726 4.506 30 40 JJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)ccc3OCC#N)S2)cc1 408951695 JRIFOENDYGUPMD-LDADJPATSA-N 458.337 4.642 30 40 JJEB CC(=O)Oc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409302841 GUSYCTPTFLLRPU-UHFFFAOYSA-N 468.425 4.525 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(OCC)c1 409312787 MMKODRZQQJZYNL-UHFFFAOYSA-N 486.366 4.708 30 40 JJEB CCOc1c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 409327368 SQNTXSJDKANTCC-AWEZNQCLSA-N 458.356 4.962 30 40 JJEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 409409211 GBOHDIJKYOHCGD-UHFFFAOYSA-N 498.004 4.926 30 40 JJEB CCOc1ccc([N+](=O)[O-])cc1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531276715 WQSROWLQSUSCRH-ZXCVBSDHSA-N 473.327 4.862 30 40 JJEB CCOCCCn1c(C)nc2c[n+](CC(=O)c3ccc4ccccc4c3)cc(Br)c21 2322905 ZKVMOYCKLLXJKR-UHFFFAOYSA-N 467.387 4.857 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OCC)c1 8439704 ONEFJMBIHQKOJU-MWTRTKDXSA-N 453.560 4.777 30 40 JJEB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)c2n1 9767678 NSKCTVGFKMCEFA-UHFFFAOYSA-N 478.719 4.936 30 40 JJEB C=CCN1C(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)S/C1=N/S(=O)(=O)c1ccc(C)cc1 16662860 CBTYVHKQVFXPIP-XUTVGFEOSA-N 493.654 4.997 30 40 JJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2sc3c(c2c1=O)CCCC3 23597205 ILXIIUMVBBJTBV-UHFFFAOYSA-N 484.672 4.899 30 40 JJEB C=CCOc1ccc(C(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1OC 25991413 KFLDZVPNAKEWDT-UHFFFAOYSA-N 452.532 4.563 30 40 JJEB CCOc1ccccc1NC(=O)COc1ccccc1C(=O)c1cc(C#N)c(=O)n(C2CCCCC2)c1 32957966 BBGTWNJNJCFPEY-UHFFFAOYSA-N 499.567 4.872 30 40 JJEB COc1ccc(CN(C)CC(=O)Nc2cc(C(F)(F)F)ccc2SCCC#N)cc1F 65453189 YSFKRFFMBDFSGD-UHFFFAOYSA-N 455.477 4.929 30 40 JJEB COc1ccc2[nH]cc(C(=O)/C=C3/SC(=S)N(c4ccc5ncsc5c4)C3=O)c2c1 77024439 RARAMWMXUKJDGX-UFWORHAWSA-N 451.554 4.918 30 40 JJEB O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1cccc(F)c1 102878018 KVDVWMFSYAVAIZ-YDJIHCHBSA-N 490.325 4.655 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)c1 408620173 NETRDYFMQMSRAL-UHFFFAOYSA-N 486.977 4.747 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409358443 UDYAHVQMNZXQCE-IBGZPJMESA-N 463.607 4.611 30 40 JJEB CC(C)/N=C1\S[C@@H](CC(=O)Nc2ccc(Br)cc2Br)C(=O)N1C(C)C 1001536 OVKOZAQLDRLCPF-UXPDKRSESA-N 491.249 4.657 30 40 JJEB Cc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 2220315 HCZAWINLITYQCV-SANMLTNESA-N 484.518 4.754 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)nnc1-c1ccccc1OC 3406575 YEPPMDXDARQZKM-UHFFFAOYSA-N 464.378 4.881 30 40 JJEB Cn1nc(C2CCCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1cccc(C#N)c1 8636258 QIBIDIYRWPHJKE-WWNPGLIZSA-N 462.667 4.504 30 40 JJEB biogenic,in-vitro CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 9374018 ZXAGDKDKVOAOGN-SIBVEZHUSA-N 492.616 4.575 30 40 JJEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1 9424793 BNJPJAGVIDCKNB-VWLOTQADSA-N 471.509 4.635 30 40 JJEB COc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)nc3ccccc32)cc1 9467787 QVGMHLMRFREKIK-UHFFFAOYSA-N 459.487 4.545 30 40 JJEB C=CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(C(=O)O)cc2)NC1=O 12379089 LZXHKVFIGFVIGA-BOPFTXTBSA-N 459.321 4.604 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 19898533 WLMOZYYXVZOTEY-WINIVTDRSA-N 495.572 4.547 30 40 JJEB C=C[C@@H]1C=C(C)[C@H]2[C@H]3[C@H]1C(=O)[C@@H]1C[C@](O)(Cc4ccc(cc4)O[C@@H]3[C@@H]3[C@@H](C)C[C@@H](C)C[C@@]23C)NC1=O 101644423 OCUONUXNKYDHKY-PZBKSWHFSA-N 489.656 4.697 30 40 JJEB biogenic,in-vitro Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 102528561 OAWGGMWGDOZBQK-ONQGDUAMSA-N 491.547 4.986 30 40 JJEB COCC/N=c1/scc(-c2cccs2)n1/N=C/c1c(C)nn(-c2ccccc2)c1Cl 103458837 FWAAMNNCGXDPLY-BXWSFNFDSA-N 458.012 4.855 30 40 JJEB O=C(O)[C@]1(F)C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C1(F)F 103664667 HTPSTCZKHQKOES-FLRLBIABSA-N 488.093 4.670 30 40 JJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCOC)cc1 104218926 ZIXYYUQYZIEQAA-NXLSWJSLSA-N 451.563 4.660 30 40 JJEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1OC 408597142 XETIHFVHCJUVMR-UHFFFAOYSA-N 460.559 4.936 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OCC)cc2)c1 408616919 DCRNWXCLPVRQLC-UHFFFAOYSA-N 484.549 4.623 30 40 JJEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OCC)c2)C(=O)NC1=S 408900971 AXYKFRQHQIDPAE-LICLKQGHSA-N 491.396 4.784 30 40 JJEB O=[N+]([O-])c1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccccc3)c(Br)c2)cc1 409070153 KUKREBHMWXBBBN-FYJGNVAPSA-N 461.293 4.876 30 40 JJEB C=CCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1Br 409241905 PEPKCCJRCVJOQA-BOPFTXTBSA-N 492.167 4.869 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C(=O)O)cc2)c1C 409295149 CYBYRNUAHUABIA-UHFFFAOYSA-N 493.361 4.709 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OC(C)(C)C 409410120 ZCMQQYFOQPOGFY-GVAFMPQTSA-N 495.801 4.820 30 40 JJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 676348 BBVCQFIRASYXHP-QHCPKHFHSA-N 461.518 4.846 30 40 JJEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc23)cc1C 2388806 SBCVGKNRAUJDGV-CCVNUDIWSA-N 450.502 4.624 30 40 JJEB CC1=C(C(=O)c2ccccc2)[C@@](NC(=O)c2ccco2)(C(F)(F)F)C(=O)N1CC1CCCCC1 9109743 KTGNQKFWPRSSCB-DEOSSOPVSA-N 474.479 4.890 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccccc3F)sc2c1 9237305 FYJQGHIIVLERDJ-IBGZPJMESA-N 450.447 4.820 30 40 JJEB N#Cc1ccc(CN(Cc2ccc(C#N)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1 9385379 XVTJMEWHQNNTCT-UHFFFAOYSA-N 466.360 4.584 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 12062929 QOALKPZDVOUDTA-PEBXRYMYSA-N 491.569 4.742 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC 13567243 LJZOVXJXSYOFEA-AKJBCIBTSA-N 473.573 4.816 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(OC)c2OC)cc1OC 13571616 OLTHPNNCZZOSHP-FYSMJZIKSA-N 476.529 4.976 30 40 JJEB COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)Cc4cccc5ccccc45)CC3)o2)cc1 15840298 QJIAOEOXXDLYPE-SDNWHVSQSA-N 478.552 4.770 30 40 JJEB COc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)cc1Cl 28464875 OBVDOKXODIUXIL-QHCPKHFHSA-N 477.904 4.738 30 40 JJEB N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCOCC1 35671844 JCEOQEDIAGRWNA-OAQYLSRUSA-N 473.360 4.917 30 40 JJEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102881046 WDRHUHINYYSURS-WOOAAIBNSA-N 461.455 4.732 30 40 JJEB CCCc1nc(S/C(=C\c2ccc(OCc3ccccc3C#N)c(OCC)c2)C(=O)O)n[nH]1 408630566 BVRRMRZTEBCJMZ-BKUYFWCQSA-N 464.547 4.824 30 40 JJEB CCc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 408703004 ZRVIZNBGNGVPJA-QFIPXVFZSA-N 452.507 4.551 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OCC 408896640 GTNIYYQMTJYPSW-UYRXBGFRSA-N 484.936 4.759 30 40 JJEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Br)c(I)o1 408953406 PIPOIBBNVPDCPF-XFFZJAGNSA-N 475.105 4.538 30 40 JJEB CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Cl 409048105 RKRMFZXFQACFIH-UHFFFAOYSA-N 464.345 4.890 30 40 JJEB COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1I 409101782 RHZLUIHXGJPURT-DNTJNYDQSA-N 465.169 4.673 30 40 JJEB C=CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OCC 409197401 DPWKAFXMRZOTCA-LDADJPATSA-N 457.324 4.506 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)O)cc2)o1 409300603 XIJZJVVPAXYFSM-UHFFFAOYSA-N 466.291 4.562 30 40 JJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(Cl)cc1 409353905 UKSHINCZJYWOMU-UHFFFAOYSA-N 494.891 4.524 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409356990 PDQOAZKXQKNUGK-MRXNPFEDSA-N 469.998 4.648 30 40 JJEB C[C@@H](Oc1ccc2ccccc2c1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O 1531384944 OSTXMOUAXREGJD-SVMUSQEWSA-N 463.493 4.951 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC 8437703 JIGYMZDTEIRWBQ-WQRHYEAKSA-N 476.323 4.845 30 40 JJEB COc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N(c3ccccc3)c3ccccc3)n2)cc1 8916748 PCEXVEWKPBGGFE-VFCFBJKWSA-N 481.560 4.633 30 40 JJEB C[C@H]1CN(S(=O)(=O)c2cccc(-c3csc(N/N=C/c4ccc(Cl)cc4)n3)c2)C[C@H](C)O1 9216196 UIEYAWCMPMOZRC-HDBWEKFSSA-N 491.038 4.707 30 40 JJEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 9375278 BBSBVBVHQRJRPT-DEOSSOPVSA-N 459.498 4.885 30 40 JJEB O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2cccs2)C1=O)Nc1cccc(C(=O)O)c1 9846397 ZIZMDLFZECIGBZ-YXKKDJNZSA-N 483.546 4.746 30 40 JJEB CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 9850700 CHOSNIIZBOBXBQ-VUDXFGETSA-N 483.924 4.843 30 40 JJEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2Cc2cccs2)cc1 9851324 RCONVWIKVIMSNT-FDHBPBSMSA-N 495.582 4.615 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)n(C2CCCCC2)c1C 10026977 VFUJVRRDSNWZTC-UHFFFAOYSA-N 479.562 4.991 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC 13881032 NEIUHNGAPDZRDL-KGENOOAVSA-N 452.532 4.634 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccco2)cc1 15920451 HVHJCYGWHUAXLT-XMMPIXPASA-N 472.497 4.599 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2cccnc2)cc1 15920461 ZQQDWLOXFBDKBN-AREMUKBSSA-N 497.551 4.791 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2)nc1C 16944295 FVOPKLRDHGJDOZ-GOSISDBHSA-N 466.490 4.550 30 40 JJEB CN/C(=N\c1cccc(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O 18114247 WGGSKNRZUACCGH-MRXNPFEDSA-N 455.889 4.939 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OCCC)cc2)cc1 102509567 KHFOGKRNOSRUGF-CZNAVJSXSA-N 492.616 4.804 30 40 JJEB Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)c(C)c1 102629365 ILBGHBFZQUQAOF-SLMZUGIISA-N 474.538 4.680 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102885503 UZHHBZOFRBSPAG-AYWGPLOBSA-N 462.502 4.715 30 40 JJEB C=CCOC(=O)c1cc(I)c(OCc2ccccc2C)c(OCC)c1 216833595 YYHHVEFKGQPLJC-UHFFFAOYSA-N 452.288 4.920 30 40 JJEB C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NCCOc2ccccc2)S1(=O)=O 224577830 SPDJREQOJHJZKT-UHFFFAOYSA-N 495.000 4.630 30 40 JJEB COc1ccc(C(=O)O/N=C(/Cc2ccc([N+](=O)[O-])cc2)c2ccc(C)cc2C)cc1[N+](=O)[O-] 408722408 IGZRNGGLNJWKET-DAFNUICNSA-N 463.446 4.932 30 40 JJEB Cc1ccc(S(=O)(=O)N/N=C/c2c(OS(=O)(=O)c3ccc(C)cc3)ccc3ccccc23)cc1 408926679 XJZQNVCVEPWMAB-YZSQISJMSA-N 494.594 4.537 30 40 JJEB Cc1ccccc1NC(=O)COc1ccccc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 409265886 WQTUYDIMMLTVOA-UHFFFAOYSA-N 456.542 4.714 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 409288357 GMNFHUDOTTVLTQ-UHFFFAOYSA-N 494.305 4.699 30 40 JJEB COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc(Cl)cc1Cl 409367016 ZYZKWUXHWGQISK-UHFFFAOYSA-N 470.312 4.879 30 40 JJEB CCOC(=O)COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1OC 409403237 LBPHHYAQJFUVPP-UHFFFAOYSA-N 491.931 4.550 30 40 JJEB COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1cc(OC)c(OC)cc1OC)C3=O 604404353 CRZUISWDQBZRHZ-SXOHWRJOSA-N 489.480 4.524 30 40 JJEB biogenic C=CCn1c(CNc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(OC)cc1 670566 XFMJRLDULFIELC-UHFFFAOYSA-N 459.575 4.969 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCCCC3 3483417 ZXXLWAFSHRKBRX-AWEZNQCLSA-N 483.615 4.761 30 40 JJEB C(=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1)\c1cn(CCOc2ccccc2)c2ccccc12 8451360 HFVGRUARPXHZOA-ZTKZIYFRSA-N 496.619 4.552 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 9349728 RUTNSHUJRQXWOS-RUZDIDTESA-N 488.540 4.665 30 40 JJEB N#CC1(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccco2)CC3)CCCCC1 10213029 RLQALCRKTQSKIA-OBGWFSINSA-N 455.514 4.814 30 40 JJEB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCCC4)cc2)C1 12140076 JBIADQFHKGYEMK-INIZCTEOSA-N 457.621 4.562 30 40 JJEB Cc1cc(C)nc(N/C(=N\C(=O)c2ccccc2F)NCCc2c[nH]c3ccc(Cl)cc23)n1 14671545 YSOHMNXBHMSZLA-UHFFFAOYSA-N 464.932 4.808 30 40 JJEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)c1 20291222 XFLCVMDCLIYUDB-NIYFSFCBSA-N 492.616 4.719 30 40 JJEB COc1cc(/C=N/NC(=S)NC[C@H]2CCCO2)ccc1OCc1ccc(Cl)cc1Cl 25422806 YKEMTHZCEJZHNY-LHSRNITLSA-N 468.406 4.558 30 40 JJEB CC1=C[C@@H](CNS(=O)(=O)Cc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 30881964 PLULYCBWVSYNHR-QKDODKLFSA-N 493.673 4.539 30 40 JJEB biogenic,in-vitro CC[C@@H](C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 49625220 FWWGAEHCRFPKBR-MSGLPKEPSA-N 469.589 4.619 30 40 JJEB C=C[C@@H]1C[N@+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 261507040 DRJPNCPHZMWEQT-FJJUXAMTSA-N 460.554 4.796 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccccc1C#N 408787630 CWFGQNTZOZISIX-RUZDIDTESA-N 462.505 4.879 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc1OCC 408808274 DTUOBNVMQDEKIL-CXUHLZMHSA-N 489.380 4.544 30 40 JJEB Cc1cc(C)cc(OCC(=O)N2N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@]2(O)C(C)(C)C)c1 408958226 XYBJFYAQQIMXLA-KRWDZBQOSA-N 472.401 4.838 30 40 JJEB CCOCCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccccc1 408961758 DUNAHWQEFDFUPI-FNUYTPMSSA-N 494.354 4.637 30 40 JJEB COC(=O)c1ccc(C)c(/N=C/c2cc(Br)cc(I)c2O)c1 409107151 VHYGGBIYZWKPBI-UFWORHAWSA-N 474.092 4.605 30 40 JJEB O=[N+]([O-])c1cc(/C=N\Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)c(Cl)cc1Cl 409214275 SBMCDCSWIMSWIG-MXAYSNPKSA-N 495.330 4.864 30 40 JJEB CCOc1ccc(N2C(=O)C[C@H](S/C(=N/c3cc(Cl)cc(Cl)c3)NC)C2=O)cc1 8407933 ZJMNDMQQRDCXIW-KRWDZBQOSA-N 452.363 4.664 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 9044708 POJHVZZGFNNACK-LJQANCHMSA-N 477.454 4.589 30 40 JJEB COc1ccc(CCN2C(=O)/C(=C\c3nc(C#N)c(Nc4ccc(OC)cc4)o3)SC2=S)cc1 9193068 CZQRDDDXMRBSHA-DEDYPNTBSA-N 492.582 4.751 30 40 JJEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 9373207 SNTLBCMMCYQTIB-UHFFFAOYSA-N 462.516 4.506 30 40 JJEB CCOC(=O)c1c(NC(C)=O)sc2c1CCC/C2=N\C(=O)Oc1ccc(Br)cc1 9943159 DCLDKGSZXYPVFI-HZHRSRAPSA-N 479.352 4.970 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC=C)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 24081251 RHKFORNIPNXYRY-AREMUKBSSA-N 490.600 4.655 30 40 JJEB CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CC)c(C#N)c1C 34690668 ZRWLACZABSLUAK-UHFFFAOYSA-N 490.010 4.768 30 40 JJEB CCCCCCCCCCCCCCCCCCNc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 59365308 HQHQCEKUGWOYPS-DZWGLGNASA-N 495.705 4.528 30 40 JJEB C[C@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 102703419 AHVKCAGDQPGHOF-MRUHUIDDSA-N 454.983 4.804 30 40 JJEB CCOc1cc(C#N)cc(I)c1OCc1cccc(Br)c1 226325968 RBHMBUWHLHQDGF-UHFFFAOYSA-N 458.093 4.903 30 40 JJEB Cc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c2C)cc1Br 251164388 NGJGENBWJBPZQL-ZBIAWIMLSA-N 466.379 4.696 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC 408806997 CLKJCNLGYGXQOW-NTEUORMPSA-N 461.301 4.542 30 40 JJEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C(=O)NC1=S 408903667 VVQSDWQKUOQCIP-OVCLIPMQSA-N 465.333 4.524 30 40 JJEB Cc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1Br 409056927 NODYHGOAOXYASP-GPXHACCBSA-N 471.354 4.984 30 40 JJEB N#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409292324 GFILLQAJMYPJHL-UHFFFAOYSA-N 465.425 4.502 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccccc1Cl 409335615 XUXNIVPZVIPGOW-UHFFFAOYSA-N 458.971 4.744 30 40 JJEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1 684606 GXLZQMFNZHNRRG-UHFFFAOYSA-N 473.525 4.841 30 40 JJEB N#Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCC3 3362317 UPUJVINXTNXIGB-UHFFFAOYSA-N 486.622 4.792 30 40 JJEB COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CN3CCCCCC3)c3ccccc23)cc1OC 8430724 USVHPNWTMYAFGW-BWSGXRDBSA-N 462.590 4.792 30 40 JJEB N#Cc1cc(Br)c(OC(=O)COc2ccc(Br)cc2)c(Br)c1 9354714 LGRGNQRXXYANDJ-UHFFFAOYSA-N 489.945 4.830 30 40 JJEB CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O 9428039 ACVSMOPVZLNMLF-NRFANRHFSA-N 453.878 4.816 30 40 JJEB N#Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)sc2c1CCCCC2 10186903 BHSYDQPJDCNUGP-UHFFFAOYSA-N 484.068 4.643 30 40 JJEB O=C(/N=C\NOCc1ccc(Cl)cc1Cl)NOCc1ncc(C(F)(F)F)cc1Cl 13146607 ULJGQGAPJVFAKD-UHFFFAOYSA-N 471.650 4.952 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)cc2)c(C)c1 24080742 VIYHRPSXALZSPL-XMMPIXPASA-N 450.579 4.622 30 40 JJEB N#CCc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1 225784919 UXRPOYMVTYRBTM-UHFFFAOYSA-N 469.975 4.632 30 40 JJEB COc1cc(OC)cc(-c2nc(S/C(=C\c3c(OCC#N)ccc4ccccc34)C(=O)O)n[nH]2)c1 408634042 RHZWKDOBHIONAN-HMAPJEAMSA-N 488.525 4.762 30 40 JJEB CN1C(=O)/C(=C/c2cc(Br)c(Br)o2)SC1=Nc1cccc(C(=O)O)c1 408952992 NQTGELFGWWMCLY-HCYZPJOLSA-N 486.141 4.737 30 40 JJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC#N 409303086 FZVKMQDDMANLPL-UHFFFAOYSA-N 489.757 4.558 30 40 JJEB Cc1ccc(COc2ccc(Br)cc2C=Nn2c(O)nc3ccccc3c2=O)cc1 409341708 FNTKRPSWNJNZPA-UHFFFAOYSA-N 464.319 4.634 30 40 JJEB CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc(C#N)c(F)c1 1665316350 PBMWESFFQSXZJZ-NRFANRHFSA-N 459.340 4.870 30 40 JJEB C=CCn1c(SCC(=O)c2cc(OC)c(OC)cc2C)nc2sc3c(c2c1=O)CCCC3 728157 OKJQIHKWWGZDCL-UHFFFAOYSA-N 470.616 4.823 30 40 JJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1OC 793542 FZLFKEFJWFIKNC-UHFFFAOYSA-N 453.593 4.516 30 40 JJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1 2651682 KHCKFJXYWAIOFV-LFIBNONCSA-N 478.508 4.615 30 40 JJEB aggregator CCCC[C@@H]1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O 13750230 YXPKRHPWUNOSFX-SNPIYUIBSA-N 455.580 4.737 30 40 JJEB CCCCN(CCCC)c1nc2ccccc2nc1[C@@H](C#N)C(=O)NCc1ccc(OC)cc1 13811316 KIEIZKUBVTZRHJ-JOCHJYFZSA-N 459.594 4.969 30 40 JJEB CCCCOc1ccc(/C=C2\S/C(=N\S(=O)(=O)c3ccc(C)cc3)N(CC)C2=O)cc1OC 13843696 FLJBARNREAZJKE-WMOWQXFYSA-N 488.631 4.864 30 40 JJEB CCOCCCn1c(SCc2cccc(C#N)c2)nc2ccc(Br)cc2c1=O 14251445 MDDQNZMHEPYXQA-UHFFFAOYSA-N 458.381 4.750 30 40 JJEB O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccccn1)n1nc(SCc3cccnc3)nc1N2 18199832 IFBNHMZDJHEYSW-OPAMFIHVSA-N 472.599 4.838 30 40 JJEB O=C1/C(=N\c2ccc(Br)cc2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 20506795 OASNQIBLTDTCDZ-FVDSYPCUSA-N 489.417 4.692 30 40 JJEB C/N=C1/S/C(=C\c2ccc(OCc3ccc(F)cc3)c(I)c2)C(=O)N1C 59105057 GFBNEVRDSUHWJD-BQDZKJHTSA-N 482.318 4.541 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102483303 NFCPZANCSWHEHJ-AYWGPLOBSA-N 479.964 4.837 30 40 JJEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl 223241986 ONVBUEUTPOZLMD-VWLOTQADSA-N 493.003 4.670 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCc1ccccc1 409068961 SZSNUIJNWYAHGK-LFVJCYFKSA-N 498.535 4.678 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 409126252 NKVUTXMOOGARLG-FQEVSTJZSA-N 487.911 4.531 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC#N)cc3)cc12 409288748 BTMUJVQFJVOPSW-UHFFFAOYSA-N 450.454 4.603 30 40 JJEB COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc(Cl)cc1 409354631 AMMDYYMIMRRESB-UHFFFAOYSA-N 470.312 4.879 30 40 JJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cccc(OC)c3)CC(=O)O4)C2=O)cc1 1081801663 HYQOMINVJCDEQP-CNSRZQHFSA-N 456.450 4.539 30 40 JJEB COc1cc(/C=N\n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc(OC)c1OC(C)=O 2311775 WNOZCQUVMGXGOP-CFRMEGHHSA-N 454.552 4.730 30 40 JJEB O=C(O)c1ccccc1N(Cc1ccc(Br)cc1)C(=O)CO/N=C/c1ccccc1 3175905 IRMAKZMXSSJJAR-AFUMVMLFSA-N 467.319 4.731 30 40 JJEB CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1O 9762400 BEQQSKJCJFDMOE-DRAMBROLSA-N 456.926 4.675 30 40 JJEB C=CCn1c(SCC(=O)N(CC)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 13139082 WFPIQNVZXDWSSY-MRXNPFEDSA-N 453.633 4.914 30 40 JJEB COc1ccc(/C=C2\SC(=S)N(/N=C/c3ccc(OC)c(Br)c3)C2=O)cc1 13550347 OLCKPFJSJQHFMX-JWEJLUPDSA-N 463.378 4.702 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(Br)cc1 14081394 MRXJQHHAZYYMPF-UHFFFAOYSA-N 474.340 4.533 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC(C)C)cc1 20231683 GREQBJSVISQCNC-XMMPIXPASA-N 450.579 4.702 30 40 JJEB O=S(=O)(N/N=C/c1cc(Br)ccc1OCc1ccccc1)c1ccc(Cl)cc1 20522825 LOJOGFYCMPPXLW-YDZHTSKRSA-N 479.783 4.994 30 40 JJEB Cc1cc(C)n2nc(CCCNC(=O)c3cnn(-c4cccc(Cl)c4)c3C(C)C)c(C#N)c2n1 32913582 XQDDCIWOJOMPCC-UHFFFAOYSA-N 475.984 4.543 30 40 JJEB CSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2c(F)c(F)cc(F)c2F)o1 36611368 CFQNTWFKBYLJOD-KTZMUZOWSA-N 452.389 4.871 30 40 JJEB CCC(=O)O[C@@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C 96031853 RGGLGWLQXMGICO-HNIFHISOSA-N 498.563 4.638 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(F)cc2)cc1 102859812 VRKFRDOFABPTKA-YDJIHCHBSA-N 452.507 4.924 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102931739 XQBVSTCDVOBHKA-LFVOPCPISA-N 450.447 4.663 30 40 JJEB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 409079088 KDLXOLHTAMQPLF-WPUBFDFZSA-N 488.543 4.999 30 40 JJEB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)cc1 409107711 SPXCYSSWXVVJAT-LPYMAVHISA-N 473.510 4.892 30 40 JJEB COc1ccc(/C=N/n2c(N)c(C(=O)Nc3cc(C)cc(C)c3)c3nc4ccccc4nc32)cc1OC 2382588 UNQABBLPFCOBFN-FJEPWZHXSA-N 494.555 4.935 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(C1CCCCCC1)C(=O)[C@]2(NC(=O)c1ccco1)C(F)(F)F 2426168 CGSMJHLOOCYFLP-QFIPXVFZSA-N 452.473 4.519 30 40 JJEB N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(-c2cccc(Cl)c2Cl)c1=O 3252147 ANFGCDHJXVLHQO-UHFFFAOYSA-N 464.102 4.715 30 40 JJEB COc1ccc(OC)c([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)c1 8741078 YMEFUYHMYUWAIG-BVYAJCBJSA-N 485.492 4.585 30 40 JJEB biogenic C[C@H]1CCc2sc(-c3nnc(SCC(=O)N(CCC#N)c4ccc5c(c4)OCCO5)o3)cc2C1 8861846 LNGWXCHTFHGDJT-HNNXBMFYSA-N 496.614 4.733 30 40 JJEB C=CCn1c(SCCC(=O)NCc2ccc(OCCC)cc2)nc2sc3c(c2c1=O)CCC3 9034179 NRMREIXTDZXGJW-UHFFFAOYSA-N 483.659 4.720 30 40 JJEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccccc2)cc1 9373104 FVNGUCPSEWCHOK-SKWYYERQSA-N 475.570 4.864 30 40 JJEB N#Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)Nc3ccc(SC(F)F)cc3)c2)cc1 9636212 VAJJIUPLNOFPKD-UHFFFAOYSA-N 489.525 4.691 30 40 JJEB COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1OC 9846308 WFIMMYKNCVEDMD-MLNTVTBVSA-N 489.597 4.907 30 40 JJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(C)c(Cl)c2)cc1 20236497 SSFDUZNFMDDYHA-UHFFFAOYSA-N 467.978 4.857 30 40 JJEB O=C1/C(=N/Nc2ccc(Br)cc2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 101422715 VTWMEEBYVLGNKS-HIXSDJFHSA-N 464.279 4.576 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 102516389 FSKDYTCBPWHDRV-SBXHHDGASA-N 459.498 4.729 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccccc1OC 102557931 MSFXWHOCPARKPN-CFJRQAHESA-N 481.589 4.574 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cccc(OC)c1OC 102930672 IJQWMDDQXYASLA-SBXHHDGASA-N 492.572 4.604 30 40 JJEB Cc1cc(/C=N\c2ccc(I)cc2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 408844100 BWVQBJRYGNNFKP-KSEXSDGBSA-N 488.281 4.846 30 40 JJEB C=CCOc1c(Br)cc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc1OCC 408944289 UGNZDEYUGRLELW-LDADJPATSA-N 469.335 4.855 30 40 JJEB COCCN1C(=O)/C(=C/c2cccn2-c2ccc(OC)cc2)SC1=Nc1ccc(OC)cc1 408949751 BYKBJLUIMMQSKG-CMEWOCMCSA-N 463.559 4.745 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cc([N+](=O)[O-])ccc4OC)c3C)S2)cc1 408963478 BVAYGFFKRUKUCZ-WSDLNYQXSA-N 478.530 4.911 30 40 JJEB COc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1O 409292757 VDZXWIHAOHFXQU-UHFFFAOYSA-N 456.340 4.803 30 40 JJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1O[C@@H](C)C(=O)OC 409305601 NEZKDMLZWGYFTM-SFHVURJKSA-N 477.561 4.665 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c([N+](=O)[O-])c1 409320879 CTVPAGMONISCAH-UHFFFAOYSA-N 473.327 4.689 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O)c([N+](=O)[O-])c1 1531291664 YIDCOWZEPKIDEE-FAJRRQPCSA-N 479.718 4.822 30 40 JJEB COc1ccc(OC)c([C@H]2C(C(=O)Nc3c(F)cccc3F)=C(C)NC3=C2C(=O)CCC3)c1 689576 SEADWJCSANFQNW-QFIPXVFZSA-N 454.473 4.589 30 40 JJEB Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc23)c1 2421069 CCOWFMXJTWUFQA-WKULSOCRSA-N 480.553 4.671 30 40 JJEB O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 2649009 DXMGLZPEEDLWEX-UVHMKAGCSA-N 486.406 4.855 30 40 JJEB CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1 2727173 CGFIHHSTMNCYRO-AVRWGWEMSA-N 495.597 4.807 30 40 JJEB CC1=CC(=O)[C@H](C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccc(Br)c2)C(=O)O1 3582205 RITROXVASKGNNL-NEQMZLFVSA-N 477.314 4.530 30 40 JJEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 9425040 STGZQEYPKUZQCD-FYSMJZIKSA-N 459.498 4.780 30 40 JJEB CCOc1ccc(-c2nnc(O)c(N/C(C)=N/N=N/C)c2[C@@H](C)c2ccc(O)c(OC)c2)cc1 10295974 HJGJHBVHFHYJIO-AWEZNQCLSA-N 464.526 4.941 30 40 JJEB C=CCn1c(SCC(=O)N(CC)Cc2ccc(Cl)s2)nnc1-c1ccc(OC)cc1 12807707 RENGZNYGHWJLSX-UHFFFAOYSA-N 463.028 4.995 30 40 JJEB COc1ccc(/N=C2/Sc3nc4cc(C)cc(C)c4cc3CN2CCN2CCOCC2)c(OC)c1 13562170 OSEMTBZFAUSVMB-ORIPQNMZSA-N 492.645 4.796 30 40 JJEB Clc1ccc(COc2cccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)c2)cc1 59418641 UZNVWVZJDWENDY-WPWMEQJKSA-N 478.000 4.750 30 40 JJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1cccc(F)c1 409068958 UXWLXSULDUKYSL-BHGWPJFGSA-N 475.274 4.925 30 40 JJEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cn(CC(=O)O)c3ccccc23)C1=O 409126498 BLUITSXPAACHRT-NDENLUEZSA-N 462.527 4.578 30 40 JJEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc1OCC 409216827 LYEYQJOMKMXJGO-HNEYUBDGSA-N 498.395 4.791 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccc(C(=O)O)c2)c1C 409290943 VUPINAWCDYROAG-UHFFFAOYSA-N 493.361 4.709 30 40 JJEB COC(=O)[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409301722 BZIWXTMCRDKYFV-INIZCTEOSA-N 467.953 4.920 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(OCC)c1 409319087 ZZODQDCUMADJID-UHFFFAOYSA-N 458.356 4.791 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1 409352491 ZFZMLOBCOAJADI-MRXNPFEDSA-N 469.998 4.648 30 40 JJEB COc1ccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1 409376542 ZBVLVVNSLOLVKL-UHFFFAOYSA-N 486.568 4.756 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(C(C)=O)c2ccccc12 1531238333 FHZLYLPAIDNDOA-DHRITJCHSA-N 465.351 4.999 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC 1531282025 GALAKJAQGZNYHJ-MFKUBSTISA-N 471.399 4.849 30 40 JJEB COc1ccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccccc2)cc1 2424793 KOXRIOKAQNIFDK-HSZRJFAPSA-N 482.540 4.879 30 40 JJEB COc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 2757496 VLGGXHXTCSDFCZ-VWLOTQADSA-N 461.558 4.921 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)CCC3)nnc1[C@@H]1COc2ccccc2O1 9580084 GFIHMUINPMSVPH-ZHRRBRCNSA-N 462.575 4.585 30 40 JJEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(-c2nc3ccccc3s2)s1 13098221 QKLKDGDTQWMSLO-UHFFFAOYSA-N 482.612 4.748 30 40 JJEB COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccccc2)cc1 13686097 SWHYWJHTZGYAKX-UGSMRDLSSA-N 489.553 4.554 30 40 JJEB O=C1/C(=N/Nc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1nc(-c2ccccc2)cs1 13940043 AQNQQUPSAGPDAL-HPNDGRJYSA-N 468.498 4.937 30 40 JJEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1cc(-c2ccncc2)nc2ccccc12 26457611 XWKRVHWDZSSCCD-UHFFFAOYSA-N 499.596 4.800 30 40 JJEB CCOc1cc(Br)c(/C=C2/S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC 33928620 FVLLWJDHLNCQBE-DLRGDFKQSA-N 491.363 4.788 30 40 JJEB CCOc1cc(/C=C2\CC/C(=C(/O)C(F)(F)F)C2=O)cc(I)c1O 408563446 MCFLITKACUXMPU-LFKWHJGZSA-N 454.182 4.516 30 40 JJEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OCC)c2)C1=O 409146647 VGJDCOKZJSYYDD-LDADJPATSA-N 457.324 4.506 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1OC 409177952 HSHFEUALJHFWRE-RGVLZGJSSA-N 472.950 4.897 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc([N+](=O)[O-])c3OCC#N)cc12 409277427 AZZAJTISYMDWKJ-UHFFFAOYSA-N 495.451 4.511 30 40 JJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccccc1Cl 409406866 RJASLPVVYKWHCC-LATRNWQMSA-N 471.340 4.722 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@]2(NC(=O)c1ccc(Cl)cc1)C(F)(F)F 2361748 HCBJKBPDVNGWML-QFIPXVFZSA-N 480.870 4.650 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccc(F)cc1)C(=O)[C@]2(NC(=O)c1cccs1)C(F)(F)F 2385463 AIFLHIZLUISFQG-QFIPXVFZSA-N 480.483 4.604 30 40 JJEB Cc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccc(Cl)c3)c3nc4ccccc4nc32)cc1 2402669 MBCKJRDUFGTHKT-MZJWZYIUSA-N 475.961 4.844 30 40 JJEB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OCC(=O)Nc1ccc(C#N)cc1 2637259 ASDQTESJERTGNO-IBGZPJMESA-N 453.848 4.849 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)N(C)CC(=O)Nc2ccccc2CC)nnc1C1CCCCC1 9457695 JUVXJGPIAWXVMP-GOSISDBHSA-N 469.655 4.652 30 40 JJEB C[C@@H](Cc1ccccc1)N1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N 12618529 HZIGYNOVLYTALL-AWEZNQCLSA-N 454.393 4.716 30 40 JJEB CCOc1ccc(C(=O)NCC(=O)OCCC(C#N)(c2ccccc2)c2ccccc2)cc1OCC 12854232 AMNYRUVDTQAEJL-UHFFFAOYSA-N 486.568 4.657 30 40 JJEB CCOc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1CC 14085397 KHMRVMZEEKXEKG-UHFFFAOYSA-N 467.620 4.906 30 40 JJEB C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 14133878 VNLHZSXJNCUGGX-NRFANRHFSA-N 490.073 4.786 30 40 JJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cccc(Cl)c2C)cc1 20236450 RIFLXYYFRANFPN-UHFFFAOYSA-N 467.978 4.857 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Br)cc2)cc1 100237044 JKILTKOIBGOAGQ-WEZLJLAESA-N 465.347 4.559 30 40 JJEB O=C1C(=O)N(c2ccc(Br)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1 101075844 QSPMKEAZALWWNR-NHFXJNLRSA-N 479.286 4.984 30 40 JJEB O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 101317535 GFBSSNSOABNTRK-SJPQPCSQSA-N 498.670 4.837 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1C 102502092 LHANDJCABWBEHV-MOBKVPTQSA-N 456.608 4.609 30 40 JJEB C=CC/N=c1/scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 103371442 VENCSOXYODFCSE-REULJLIVSA-N 475.517 4.813 30 40 JJEB CC(=O)N[C@@H](C)CCC(=O)/C(C)=C1\C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 118918606 VBLIDSOPUZSKNA-XKCTXRPJSA-N 455.639 4.680 30 40 JJEB C=CCc1cc(C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)ccc1OC 408706164 WNXCNAJYVFGOJW-UHFFFAOYSA-N 474.557 4.666 30 40 JJEB C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O 408806159 ARSCLUQMBBSGCC-QGOAFFKASA-N 465.292 4.825 30 40 JJEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCc1ccc(C(=O)O)cc1 409090071 OMJHDHXKUMCVSX-ODLFYWEKSA-N 463.873 4.970 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(OC)c2)SC1=S 409339863 LYNLWLLIVVOHGD-BKUYFWCQSA-N 468.600 4.717 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OC(C)C 1531224986 HKVFZWIGWGTGNN-FSJBWODESA-N 473.327 4.689 30 40 JJEB C[C@H]1C(=O)C[C@H](C(C)(C)O)O[C@H]2C[C@]3(C)[C@H]4CC=C5[C@H](C=C(O)C(=O)C5(C)C)[C@@]4(C)C(=O)C[C@@]3(C)[C@H]21 2060993606 MBYLRWSUZLFUTO-UKNMTIFOSA-N 498.660 4.745 30 40 JJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1413457 FOJQGCCYMZVNCF-RUZDIDTESA-N 498.510 4.915 30 40 JJEB C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Br)c1 2742578 NHLRCZAJSNICFM-UHFFFAOYSA-N 472.412 4.878 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc(OC)c(OC)c1 8837292 GCEJVWIVVMSYJO-NPJIAGGLSA-N 492.572 4.604 30 40 JJEB C[C@@H](Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)C(=O)NC1(C#N)CCCCC1 8898254 OQODTRRDZQFAIK-GOSISDBHSA-N 489.601 4.545 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2OC)cc1 9312136 QLVMRCJQYYYWDW-VWLOTQADSA-N 489.524 4.894 30 40 JJEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2Br)C3=O)cc1 9485624 OHBBMEBVIGZNMP-MTJSOVHGSA-N 487.327 4.842 30 40 JJEB CCOC(=O)[C@](NC(=O)c1ccc(F)cc1)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F 12412289 YTLWVDDNIIEDNN-QGZVFWFLSA-N 452.326 4.508 30 40 JJEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)c1 20291219 XFLCVMDCLIYUDB-BCHFMIIMSA-N 492.616 4.719 30 40 JJEB COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)c(OC)c1 20575738 AELIACHIAJKIGU-NDENLUEZSA-N 490.990 4.905 30 40 JJEB CCCCn1c(SCC(=O)N(CCC#N)c2ccc(OCC)cc2)nnc1[C@H](CC)N(C)C 22422770 PLRVQJYRGYFDIY-NRFANRHFSA-N 472.659 4.529 30 40 JJEB Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5)CC4)o3)o2)cc1C 33026950 XJGNIQYPNWKUQK-UHFFFAOYSA-N 482.540 4.965 30 40 JJEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 72191487 NEOIUBSBXCQQOZ-UHFFFAOYSA-N 488.569 4.934 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccccc3F)cc2)c1 102734947 SGFLWGQMDSFOCR-CZNAVJSXSA-N 488.559 4.696 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 102872390 GGWMEXIAWDIKRI-AYWGPLOBSA-N 470.997 4.892 30 40 JJEB O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc4ccccc4c3)c3ccccc3C2=O)cc1 103721003 BOUGCFLCXZGDOC-OLFWJLLRSA-N 482.517 4.908 30 40 JJEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 137580549 GZDYJSCEGYKXBI-KIOZCILKSA-N 479.495 4.660 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(OC)c1OCCC 409074857 NFSCEHGZPZVULF-QGOAFFKASA-N 468.937 4.841 30 40 JJEB C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2cccc(F)c2)C1=O 409228945 HMPZFBXNCXFRMB-HYARGMPZSA-N 460.486 4.666 30 40 JJEB CC[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409296956 VCMQKHKNQVRKKQ-CQSZACIVSA-N 457.372 4.593 30 40 JJEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1 409405069 GDWXEAMKKQTRIR-LKSLQULUSA-N 483.543 4.953 30 40 JJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)cc1 1081801747 XDKVQOSDNXXUIN-AOOMUMSASA-N 493.471 4.784 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 1528843174 QUPKPKNDQPVKRJ-DDCFHLNVSA-N 497.378 4.968 30 40 JJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)C 1531385514 YFBGZYUVBHGPPE-CVKSISIWSA-N 458.474 4.650 30 40 JJEB Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 845122 KORRPUOPLOFBPE-NSHDSACASA-N 480.388 4.585 30 40 JJEB CCCCCCCCCCS(=O)(=O)N/N=C/c1cccc(I)c1 3117734 OEFVNINYNDJPHA-XDJHFCHBSA-N 450.386 4.685 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(Cl)cc1 9380183 MHMUIPYPXPUSDI-QFIPXVFZSA-N 457.954 4.908 30 40 JJEB C[C@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9726737 DGFWQUDLQJBUMU-AWEZNQCLSA-N 464.620 4.996 30 40 JJEB Cc1ccc(S(=O)(=O)N(c2sc3c(c2C#N)CCCC3)S(=O)(=O)c2ccc(C)cc2)cc1 10110140 KEUCLOIOGBWUAX-UHFFFAOYSA-N 486.640 4.700 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc(OCC)c2)cc1 16734456 DSVFTLLJUCRNEN-VWLOTQADSA-N 478.589 4.570 30 40 JJEB COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)cc1OC 16736706 MWXSAVYXVUUFIY-AXSXGGAZSA-N 469.537 4.924 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C)o1 20219384 XQCONORIINJJRG-QFIPXVFZSA-N 466.534 4.653 30 40 JJEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(Cl)cc3)oc12 20219413 VXARJXSOMGFBQC-NRFANRHFSA-N 468.937 4.625 30 40 JJEB COc1ccc(/C=C2/Oc3c(ccc4c3CN(C[C@@H]3CCCN5CCCC[C@H]35)CO4)C2=O)cc1OC 20762718 XZDDNTAMAUXQTH-VPDZJZAGSA-N 490.600 4.736 30 40 JJEB biogenic O=C(O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc1 32193865 UMJLQKPOLJMNIH-LQLRGMOSSA-N 458.539 4.997 30 40 JJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2ccccc2c1 33834451 FZFMJVMXSXMZIG-LZGLPUDESA-N 493.625 4.749 30 40 JJEB O=C1C(=O)N(CCc2ccccc2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2 102896605 WZCFADFLHRZCFW-SBXHHDGASA-N 475.928 4.776 30 40 JJEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1F 108974497 BFSZFLKLCNSQCO-UHFFFAOYSA-N 490.531 4.553 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C1=O 409048709 UTLIEAXPZSPCOQ-PXLXIMEGSA-N 478.526 4.971 30 40 JJEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 409081487 PLRXTZZDRYMRCR-ZHZULCJRSA-N 483.929 4.851 30 40 JJEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Br)c1OC 409152949 LOWZKPIIXHBZDA-VCHYOVAHSA-N 473.348 4.965 30 40 JJEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Br)c(O)c([N+](=O)[O-])c1 409296270 QFDCIGLXSIQQTJ-UHFFFAOYSA-N 471.311 4.703 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)OC(C)C)c2ccccc12 409303261 HTQGARQVDRYAPS-UHFFFAOYSA-N 495.377 4.510 30 40 JJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O 409308963 ZUQMASMZFBFIRH-UHFFFAOYSA-N 484.390 4.587 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 409353421 KMYVXAWRANSCPO-GOSISDBHSA-N 463.607 4.809 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409356988 PDQOAZKXQKNUGK-INIZCTEOSA-N 469.998 4.648 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC(C)C)c(OC)c1 1531226821 FZZCEMWMZBLEBH-DHRITJCHSA-N 488.382 4.798 30 40 JJEB COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccccc2)cc1 2420534 YRFDAIKWXVQTPI-HSZRJFAPSA-N 466.541 4.891 30 40 JJEB CCCCCCNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc12 8836228 YHAXQRUKLSVQFR-OKCVXOCRSA-N 453.550 4.840 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccc(OC(C)C)cc1 8920518 WFWCXBLUIYJPNS-SBXHHDGASA-N 468.569 4.767 30 40 JJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)c1cc(C)ccc1OC(F)F 9283160 YWAYPSLKISFFBV-UHFFFAOYSA-N 475.517 4.937 30 40 JJEB C=CCn1c(S[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1[C@@H]1COc2ccccc2O1 13117383 QGOUDZIQDOYRGU-PBHICJAKSA-N 481.603 4.745 30 40 JJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 13566883 WDZSRPYVWKWDJX-BZIHZDCZSA-N 477.464 4.550 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC 18200309 UMGMLZFEJAJYEK-QRQCRPRQSA-N 470.451 4.730 30 40 JJEB O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl 32634923 ABYHMSIFPMVWRM-WQJFPSLYSA-N 494.988 4.931 30 40 JJEB COC(=O)c1ccc(/C=N/n2c(S)nnc2-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1 36724570 VYFJZEOVVLLLRY-WPWMEQJKSA-N 480.553 4.755 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2cccc(Cl)c2)nc1C 102804518 JHJRRKAZWAWOJI-GHNGSUTGSA-N 482.945 4.826 30 40 JJEB COc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2C)cc1 136133731 ZPEIYUMLGKDPBB-CCDWMCETSA-N 499.592 4.867 30 40 JJEB O=C(NCc1ccc(/C=N/c2ccc(Br)cc2F)o1)C(=O)Nc1cccc(Cl)c1 408789939 OUFGTIVMIVCQNZ-YSURURNPSA-N 478.705 4.840 30 40 JJEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1Cl 408801563 VUPMLTWDJOJNJJ-PXLXIMEGSA-N 486.911 4.597 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O 409079844 BRQKLEQJVSKQGP-UYRXBGFRSA-N 471.962 4.877 30 40 JJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1 409146457 UEQKHACUYAVHQO-UHFFFAOYSA-N 465.465 4.767 30 40 JJEB Cc1cccc(COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2Br)c1 409356593 HUGVJIVOSVCYSO-UHFFFAOYSA-N 464.319 4.634 30 40 JJEB C=CCc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1O 1531292199 JAYOZUDIWIRGIF-XHCMJAMOSA-N 470.367 4.997 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 626525 OEAVQKZETLBFCD-VWLOTQADSA-N 452.510 4.998 30 40 JJEB CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 937292 BEURPPRGFCZHQF-SGTLLEGYSA-N 453.564 4.590 30 40 JJEB O=c1sc(/C=N/N=C/c2sc(=O)n(-c3ccccc3)c2Cl)c(Cl)n1-c1ccccc1 2332037 UAFONNQJZLDZIY-ASIDMNOUSA-N 475.382 4.871 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccnc2)c1 8662619 HMOCEAVSJNUFLR-FQEVSTJZSA-N 465.303 4.636 30 40 JJEB C#CCOc1cccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)c1 12361996 AXFSODYPTIRHRG-SFHVURJKSA-N 457.960 4.720 30 40 JJEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2S(C)(=O)=O)cc1 21722866 XRDSIPUHBWLHGN-SSOJOUAXSA-N 464.543 4.622 30 40 JJEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2cccc(COC)c2)S1(=O)=O 224572973 LLUJLLBNIVYGAI-UHFFFAOYSA-N 460.555 4.567 30 40 JJEB CN(c1ccc(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 225985997 IMFXIRQLQMTKPO-UHFFFAOYSA-N 479.989 4.901 30 40 JJEB C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cc(OC)c(Cl)cc2OC)C1=O 408827086 CGVQDRTWMWQGDP-LDADJPATSA-N 492.915 4.742 30 40 JJEB C=CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OCC 409246066 DKIWBWFYGGUUEO-WOJGMQOQSA-N 457.324 4.506 30 40 JJEB N#CCOc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409304825 LEBUDJRUJXYGRQ-UHFFFAOYSA-N 465.351 4.991 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC#N 409321167 GUNNLYMXZRELFU-UHFFFAOYSA-N 459.731 4.549 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 626262 HXGZPSPYERAIMD-RUZDIDTESA-N 491.515 4.673 30 40 JJEB Cc1ccc(S(=O)(=O)/N=C2\C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1 6320995 XCJBECIIFHPJBI-KEBDBYFISA-N 469.988 4.744 30 40 JJEB CC1(C)SC(=S)N(/N=C/c2ccc(Cl)cc2)[C@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 8817154 LOLPAZYZDLHKLJ-XYHOIZSOSA-N 479.971 4.944 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O 9008005 VGSYBSRNCOOJEP-HXUWFJFHSA-N 450.516 4.647 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9458769 NTWRUAVPGUUHGR-QHCPKHFHSA-N 474.469 4.785 30 40 JJEB Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2ccc(O)c(I)c2)S1 13940394 QYLYTSNGYLFYFH-NVNXTCNLSA-N 470.719 4.850 30 40 JJEB C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)cc1OC 15082700 GKDUKZMKLNZXJB-INIZCTEOSA-N 451.475 4.747 30 40 JJEB C=CCc1ccc(OCCn2cccc2/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)c(OC)c1 17195908 SMVMNAPFPRHJRG-OQKWZONESA-N 489.503 4.950 30 40 JJEB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 34763791 XZFVVHCMLYMNKO-PKNBQFBNSA-N 466.390 4.896 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@H]2O 118918571 KHHCHMMZQMHIEE-QWJFZBFYSA-N 494.632 4.625 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OS(=O)(=O)c4ccc(C)cc4)c3)S2)cc1 408763702 QHPYYFNJYGEYCO-JCMHNJIXSA-N 480.567 4.663 30 40 JJEB N#Cc1ccc(Nc2nccc([C@H]3CCCN3Cc3c[nH]nc3-c3ccc(Cl)cc3)n2)cn1 585294180 PCHYAZZJEYBNFP-JOCHJYFZSA-N 456.941 4.867 30 40 JJEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(Br)cc1 657577 BSDQOBSPWCUBEH-BUVRLJJBSA-N 489.391 4.739 30 40 JJEB CCOC(=O)c1ccc(NC(=S)N2CCS[C@@H]2c2ccc(C#CC(C)(C)CO)s2)cc1 2728002 WGCGMDURJFNCAI-HXUWFJFHSA-N 474.673 4.739 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)NCc1ccccc1Cl 3347286 POPHSZVLNINAFG-UHFFFAOYSA-N 456.999 4.667 30 40 JJEB O=C1/C(=N\Nc2ccc(Br)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 8398099 FISDFHDTYFJJLN-GFMRDNFCSA-N 464.279 4.576 30 40 JJEB CCN1C(=O)C[C@@H](C(=O)Nc2cccc(C)c2)S/C1=N\c1ccc(I)cc1 8959146 BHPGCRNHJPFERP-DVCONVQISA-N 493.370 4.580 30 40 JJEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 14126860 FDYDOGXDSOIWBI-UHFFFAOYSA-N 487.969 4.952 30 40 JJEB C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2ccccc2C)n1C 14251895 ZYBJYPFXKOCGBM-UHFFFAOYSA-N 477.453 4.921 30 40 JJEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(C)cc1Br 16789595 UNYFFAWQQPXPAB-UHFFFAOYSA-N 463.426 4.918 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20230274 SYOMUYWELFXTDK-XMMPIXPASA-N 450.579 4.786 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)C)cc1 20328316 CWOCDNFWLNUQKR-VWLOTQADSA-N 478.589 4.501 30 40 JJEB CCOc1cc(/C=N/NCc2ccccc2OC)cc(I)c1OC(C)C 20763393 JKEDZCHJBBRURU-WSDLNYQXSA-N 468.335 4.609 30 40 JJEB CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 27022168 NGHUHZDSXBBESQ-GOSISDBHSA-N 451.573 4.914 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 33701849 NQCHODQJTCXWCS-QHCPKHFHSA-N 493.633 4.639 30 40 JJEB COc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(C(=O)O)cc2)c1 44859280 SNUVAFWTQXYQRU-QHCPKHFHSA-N 486.528 4.500 30 40 JJEB N#C[C@@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 49625224 XXZOOEAHOHAGRX-RFAWQRTRSA-N 481.600 4.906 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c(C)c1 103129444 JLOHTDKXYYBMLN-SBXHHDGASA-N 457.530 4.586 30 40 JJEB CCN1C(=O)/C(=C/Nc2ccccc2)S/C1=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 104301823 RJKLMVFGIBFCOY-FOXVTAEVSA-N 466.548 4.950 30 40 JJEB CC[C@@H](C)Oc1c(I)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OC 408595908 XSUZYLQKZNBDKA-SRRANQMSSA-N 484.290 4.936 30 40 JJEB COc1cc([C@@H]2N=C(SC)N(C)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 408731391 MBLAYTNQBRXZAI-QFIPXVFZSA-N 455.536 4.751 30 40 JJEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1cccc([N+](=O)[O-])c1 408899933 WOORONLPZMRARE-UHFFFAOYSA-N 474.513 4.883 30 40 JJEB Cc1nnc(Sc2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)cc2[N+](=O)[O-])s1 408993881 XTGROYIGHFMIQJ-YBEGLDIGSA-N 455.546 4.798 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@H](C)NC(=O)c1ccccc1 409354355 CXLNFKVTWWPFBO-HNNXBMFYSA-N 489.523 4.705 30 40 JJEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@H](c2cc(OC)c(OC)c(OC)c2)CC(=O)O3)C1=O 1081801583 VRARHDODVABAEG-NIQDBXHUSA-N 488.492 4.778 30 40 JJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OC 1531382688 GOLNMEBMLYGMPO-AFUMVMLFSA-N 464.319 4.725 30 40 JJEB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)c(Br)c1 844720 OSWAOUFHJSHFRE-ZQFKLAOWSA-N 472.338 4.507 30 40 JJEB biogenic COC(=O)c1ccccc1Sc1c(/C=N/OC(=O)c2ccccc2)c(C(F)(F)F)nn1C 1387953 GRIDBVJZDYNNEL-BRJLIKDPSA-N 463.437 4.568 30 40 JJEB COc1ccc(Br)cc1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1 8872324 USQBURVHFFHQIL-BUVRLJJBSA-N 482.386 4.823 30 40 JJEB COc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)NC3(C#N)CCCCC3)c3ccccc3n2)cc1OC 10382934 YRIJUUXTEWITSZ-SFHVURJKSA-N 487.556 4.807 30 40 JJEB COc1ccc(C(=O)Oc2ccc(/C=N/Nc3ccc(Cl)c(C(=O)O)c3)cc2OC)cc1 12570098 ZIKNNCHRZJGBJL-DHRITJCHSA-N 454.866 4.721 30 40 JJEB CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1I 22520966 JAIBHDUVUROWQH-SFHVURJKSA-N 479.358 4.848 30 40 JJEB CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2cc4cc(Br)ccc4o2)C3=O)CC1 22936634 NWOUMKFOYHCNFT-XKZIYDEJSA-N 483.362 4.655 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2F)cc1OC 35163910 GAEXQMOTYWCWMJ-DEOSSOPVSA-N 479.479 4.803 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 102507369 ZPGISTMXJNRMKA-AYWGPLOBSA-N 451.563 4.759 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 408720067 WZIGHIUSBYKBAC-LGUYWDCDSA-N 471.340 4.722 30 40 JJEB Oc1c(Br)cc(/C=N/Nc2ccc3ccccc3n2)cc1I 408738460 XSWKXMSQLWXGQE-DJKKODMXSA-N 468.092 4.754 30 40 JJEB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)c(Br)cc1OCC#N 408785202 ZRPXQNHSTLKSKS-ZRELAVNMSA-N 488.407 4.912 30 40 JJEB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCC#N)c(Br)c2)S1 408803016 KJPMOTFMCFYTAV-UHFFFAOYSA-N 479.763 4.776 30 40 JJEB Cc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccccn1 409299484 QLDPPSJGWIWSFT-UHFFFAOYSA-N 464.367 4.967 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409345095 KJUDJROGJOHNIH-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3CC)cc2)n1 8917384 LKURUHOGCBLGDV-MRXNPFEDSA-N 481.043 4.614 30 40 JJEB N#Cc1ccccc1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1 9376186 QWHCLQADMMNAAH-UHFFFAOYSA-N 460.946 4.701 30 40 JJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(Cl)cc2)s1 9449448 MSCSBPIMAHXJBR-JEOXALJRSA-N 467.934 4.606 30 40 JJEB Cc1nn(-c2ccccc2)c(COC(=O)c2cccnc2SCc2c(C)noc2C)c1C#N 19354658 WZBXSSRKAVLBIO-UHFFFAOYSA-N 459.531 4.702 30 40 JJEB O=S(=O)(N/N=C/c1ccc(OCc2cccc(Br)c2)cc1)c1ccc(Cl)cc1 20436882 PVKJOCCQVIRGTG-YDZHTSKRSA-N 479.783 4.994 30 40 JJEB Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5)CC4)o3)o2)c1 39404135 QIIUTHNKCUUZPC-UHFFFAOYSA-N 482.540 4.965 30 40 JJEB O=C1N/C(=N/c2ccccc2)S/C1=C/c1cc(Br)cc(Br)c1O 59459371 PWOXBLCZATWCLE-NTUHNPAUSA-N 454.143 4.809 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 101287217 BQJBAUBRSVMTMS-SBXHHDGASA-N 462.590 4.532 30 40 JJEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102492066 YKIARKJTVSNEKJ-LFVOPCPISA-N 461.455 4.732 30 40 JJEB C[C@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)c2C#N)C1 102823973 MYTDNQWBOWKTIU-JKSUJKDBSA-N 457.621 4.560 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc(Cl)cc1 102858779 YESJCFMNDPJMFL-MOBKVPTQSA-N 452.938 4.850 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Cn1cnc2c(S)ncnc21 118915677 UWSZBXUQILDRMN-LADKUVSDSA-N 464.635 4.832 30 40 JJEB in-vitro COC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]21 247859052 VOTTZFITOVUVPP-FQJHJXCSSA-N 479.492 4.528 30 40 JJEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(Br)cc(OC)c2O)S1 408851858 ATVPWRRRAOWSMV-UUASQNMZSA-N 469.744 4.717 30 40 JJEB C#CCn1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409306054 OVNJXYOZLZBAKQ-UHFFFAOYSA-N 461.363 4.927 30 40 JJEB Brc1ccc(/C=C/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 2052991 QELOVIDKODOURN-LOTHSSKMSA-N 470.419 4.726 30 40 JJEB Oc1c(I)cc(Br)cc1/C=N/Nc1cccc(Br)c1 8400294 KLPXEIRYTBVRSW-REZTVBANSA-N 495.940 4.968 30 40 JJEB Cc1cc(N/N=C/c2ccc(O)cc2)nc(-c2cc(Br)cc(Br)c2O)n1 8444950 DGSHFZKFTZYUCN-ZVBGSRNCSA-N 478.144 4.834 30 40 JJEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccco1 9046724 WISZHUAGHHZQQN-GOSISDBHSA-N 465.418 4.720 30 40 JJEB O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccccc1 9068307 QCBMLLSTYFBLDM-YDJIHCHBSA-N 472.335 4.516 30 40 JJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)ccc1O 9312984 RCBKGRHRMFOMOX-IVCQMTBJSA-N 471.509 4.503 30 40 JJEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 9334199 NHYMMQCMHNTQAO-FQEVSTJZSA-N 450.516 4.560 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)nnc1-c1ccncc1 9867155 ZFUZTGUOIYMDAN-UHFFFAOYSA-N 470.558 4.509 30 40 JJEB C=CCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)nnc1-c1cccnc1 13128219 RETRGXDCIAXOMU-QFIPXVFZSA-N 484.585 4.898 30 40 JJEB C=C(C)COc1cc2oc(=O)c(CC(=O)Nc3ccc(Cn4cncn4)cc3)c(C)c2cc1Cl 13629439 YXQTUKSYSRXEPW-UHFFFAOYSA-N 478.936 4.531 30 40 JJEB COc1ccccc1NC(=O)COc1ccc(/C=N/Nc2nc3ccccc3s2)cc1OC 15018610 POQFGOHZRMXJRC-AFUMVMLFSA-N 462.531 4.777 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1F 20057482 RLLURUCXPKOJAG-QHCPKHFHSA-N 454.542 4.533 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(Cl)cc1 20266835 FOHHVQKXOXVLLL-MZNJEOGPSA-N 483.008 4.974 30 40 JJEB COc1ccc(NC(=O)c2ccc(COC(=O)CSc3nc(C)c(C)c(C)c3C#N)cc2)cc1 25032975 YGDVXXNLXJERPS-UHFFFAOYSA-N 475.570 4.975 30 40 JJEB O=S1(=O)OC(F)(F)[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 97950002 SYBYGAKZDAETJJ-ZCFIWIBFSA-N 496.575 4.613 30 40 JJEB COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C 101650511 VSZDHEVFJRQJIQ-OVJLLXBISA-N 452.363 4.901 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 102516868 KTOQKVFXMNJCGO-ZHHPLPSFSA-N 479.964 4.837 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 102879928 MQOVUTYKCRTMEH-KXCNXCNDSA-N 476.617 4.897 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1C 102932996 RCLCUIVTGAYIIP-NPJIAGGLSA-N 464.606 4.856 30 40 JJEB CC/N=C1/S/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)N1CC 408931455 LUSSLMOGZGOJEC-GAGNVJRZSA-N 450.539 4.731 30 40 JJEB CCOc1ccc(Br)cc1/C=C1\SC(=NC(=O)c2ccc(Cl)cc2)NC1=O 409131941 PUIHWVXLGFOPNY-YBEGLDIGSA-N 465.756 4.902 30 40 JJEB COc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409295151 CYISOVIUGMOIHE-UHFFFAOYSA-N 470.441 4.617 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2ccccc2)c(Br)c1 409346555 OVYMZJRTHXICSE-UHFFFAOYSA-N 484.737 4.979 30 40 JJEB C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(CC)cc3)c(OC)c2)SC1=S 409347654 MZGOIGYMRXGYFQ-KGENOOAVSA-N 468.600 4.662 30 40 JJEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409405423 UOWXTLGBUMZOTO-MRXNPFEDSA-N 461.905 4.539 30 40 JJEB Cc1ccc(/C=N/n2c(N)c(C(=O)NCCCc3ccccc3)c3nc4ccccc4nc32)cc1 2388031 NYLPBCGIHBPQFR-FDAWAROLSA-N 462.557 4.720 30 40 JJEB CCc1ccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1 3766248 LNDZMJIGKCGLNH-UHFFFAOYSA-N 454.577 4.754 30 40 JJEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 6074068 IMNFLFPNACHJLM-RJGXRXQPSA-N 487.350 4.756 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)nc1C 9123731 PIXGXSUCEHBVSY-KRWDZBQOSA-N 468.918 4.674 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC 9186739 FUSDOGNPHLLHKY-AYWGPLOBSA-N 486.996 4.511 30 40 JJEB CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCOC)cc1 9272802 HZRCGEFABKAUFU-DEOSSOPVSA-N 451.563 4.817 30 40 JJEB CCOc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCN(CC)CC 9359554 RGPIPJYVBKSFSQ-IUKMQXEJSA-N 480.605 4.636 30 40 JJEB N#CCCN(Cc1ccco1)C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 12760419 WKDNPYGROKDHSM-UHFFFAOYSA-N 478.961 4.667 30 40 JJEB C/C(=C/C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1)C(=O)O 13579274 RZIAHXLZDAAWFL-PGLBUVMCSA-N 483.615 4.833 30 40 JJEB Cc1ccc(C(=O)c2c(NC(=O)COC(=O)c3cccc(C#N)c3)sc3c2CCCC3)cc1 14357596 SBLIHRBQIPBIQM-UHFFFAOYSA-N 458.539 4.834 30 40 JJEB CCOc1ccc(CN(CC)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1OC 14813600 IOUAQUTVNIXMTM-UHFFFAOYSA-N 474.605 4.893 30 40 JJEB CCNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(OC(F)(F)Cl)cc2)S1 15307338 XMGWLTMUYAYKGM-VUDXFGETSA-N 467.925 4.512 30 40 JJEB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(I)cc2)C2=C(CC(C)(C)CC2=O)N1 19535508 HRJBTCZTXKRKKF-IBGZPJMESA-N 479.358 4.847 30 40 JJEB CCOc1ccc(CN2CCN(c3c(CC)c(C)c(C#N)c4nc5ccccc5n34)CC2)cc1 19809195 AKTDJTNBHMCMIV-UHFFFAOYSA-N 453.590 4.951 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 19904470 FYWGCWGUKZSFJN-HFJWLAOPSA-N 465.546 4.920 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20219747 ITNJWTJQJXOYJG-VWLOTQADSA-N 480.605 4.793 30 40 JJEB COc1ccccc1[C@H]1C(C(=O)/C=C/c2ccccc2)=C(O)C(=O)N1c1cccc(C(=O)O)c1 100289475 DYRMXVVECGKZQN-ZXYASIKESA-N 455.466 4.576 30 40 JJEB C=CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)O)cc1 408634534 VXCSMROONHHEBX-MTJSOVHGSA-N 467.547 4.765 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccccc1 408727875 YJYGBXPDUBUBBN-VHGMBVAZSA-N 495.373 4.568 30 40 JJEB CCOC(=O)c1ccc(-c2ccc([C@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)c3ccccc34)o2)cc1 408794948 JSBBSZAIOKODBY-QHCPKHFHSA-N 469.493 4.865 30 40 JJEB CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3cc(C)c(C)c([N+](=O)[O-])c3)NC2=O)c2ccccc21 408817451 NHVFUALXTXATDL-UUYOSTAYSA-N 492.557 4.929 30 40 JJEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br 408936631 PKSWPVJFWVPSCB-UNOMPAQXSA-N 487.375 4.997 30 40 JJEB COc1cc(/C=C2\SC(=Nc3c(C)cc(C)cc3C)N(C)C2=O)ccc1O[C@H](C)C(=O)O 409010935 DTUABLZDFNKORA-CFTKUSHXSA-N 454.548 4.706 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc(OCC)c1OC 409165636 AMMWUEWQNFNBPW-KGENOOAVSA-N 482.558 4.506 30 40 JJEB COCCCN1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)SC1=Nc1ccccc1 409250207 WKZJZUKVEMKTOS-IYAWTGHFSA-N 461.543 4.816 30 40 JJEB C=CCOc1c(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cccc1OC 409315685 VZVGOPLNURCHJR-UHFFFAOYSA-N 456.340 4.567 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409353990 WCXIGCMWKADBON-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1CC(=O)Nc1ccc(Cl)cc1 409363430 WCTNHEJBFSWYQY-UHFFFAOYSA-N 485.931 4.540 30 40 JJEB C[C@@H](NC(=O)N[C@H](C)c1ccc(N2CCNC2=O)cc1)c1ccc(-c2cccc(C#N)c2)cc1 1564543436 HSTWSXTZMVQECN-RTBURBONSA-N 453.546 4.876 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(SC)cc1 863423 PAEHHYLJZDHANR-BVZFJXPGSA-N 479.598 4.960 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C)cc1 9301967 RIVKQTBPMLYGPD-NXLSWJSLSA-N 476.573 4.903 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(Cl)c3)ccc2O1 9312208 ZXROLLMNOPGWIP-MWTRTKDXSA-N 477.948 4.529 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(CC)CC)c1 9353247 VRDAWKNMWOTFMQ-NXLSWJSLSA-N 450.579 4.629 30 40 JJEB COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 12658650 RQSJGCMQZQAWHV-GUQSGXFYSA-N 498.664 4.691 30 40 JJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@@H](O)COc4cccc5ccccc45)[C@H]3C[C@H]12 12661803 AYWGUJVWIMXXNN-BHVMCYSWSA-N 463.618 4.826 30 40 JJEB biogenic CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1 20329321 YECJJZUPNYCYSZ-BCHFMIIMSA-N 492.616 4.719 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)cc1 20329678 QDKIGVUCBLLYAY-BCHFMIIMSA-N 492.616 4.719 30 40 JJEB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CN2CCN(c3cc(C#N)ccn3)CC2)cc1 25047100 JYRYWPINHVJODH-UHFFFAOYSA-N 491.979 4.558 30 40 JJEB COc1ccc(C(=O)N2CCN(c3oc(-c4ccc(COc5cccc(C)c5)o4)nc3C#N)CC2)cc1 33011609 NKJBESKGOYAYID-UHFFFAOYSA-N 498.539 4.665 30 40 JJEB COc1cc([C@H]2[C@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc(OC)c1OC 35366008 NJKVAFLMZSCYOK-ARNLJNQMSA-N 471.557 4.855 30 40 JJEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)c2C#N)C1 36740724 BWAWXJJYKPCWQC-QUGAMOGWSA-N 478.618 4.567 30 40 JJEB Cc1cc(C)c([C@@H]2/C(=C(/O)c3cccs3)C(=O)C(=O)N2c2cc(C(=O)O)cc(C(=O)O)c2)cc1C 102762327 IMSMSYWVDBQRPI-SADKCHQCSA-N 491.521 4.696 30 40 JJEB CCS(=O)(=O)c1ccc2c(c1)N/C(=C\C(=O)c1sc(-c3ccccc3)cc1C)C(=O)O2 103061139 MCZOETQYSMTNRT-AQTBWJFISA-N 453.541 4.615 30 40 JJEB C=CCn1c(CCCCCCC)nnc1S[C@H](C)C(=O)NCCc1ccc(OC)c(OC)c1 408560166 CDDMJDGEMXFXEJ-LJQANCHMSA-N 474.671 4.834 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1Cl 408702405 BPNLSEXFYIOYNG-HXUWFJFHSA-N 458.898 4.642 30 40 JJEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)S1 408863573 PMJGPCQACSFASO-HAHDFKILSA-N 473.554 4.913 30 40 JJEB C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 409133246 NFWKOTNARIOATH-UHFFFAOYSA-N 491.613 4.560 30 40 JJEB Cc1ccc(C)c(NC(=O)COc2c(Br)cc(Br)cc2/C=N\O)c1 409268506 UTVXBXHMYWZEGD-ZBKNUEDVSA-N 456.134 4.654 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)O)c(Cl)c1 409291319 AUFVBTRDJAAOCV-VIFPVBQESA-N 499.148 4.508 30 40 JJEB COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409299443 QEZJPFQCZUFYGM-UHFFFAOYSA-N 468.391 4.881 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O 409316848 MSBFVMAZWNUBLZ-NSHDSACASA-N 464.747 4.922 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](C)NC(=O)c1ccccc1 409348856 QOKXGHRTVQCXPZ-MRXNPFEDSA-N 469.998 4.648 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1 2072105 PTYODWNAJUICSJ-BCHFMIIMSA-N 477.557 4.724 30 40 JJEB Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)cc1 2629646 JXDYBZPEOXGFRX-UHFFFAOYSA-N 472.549 4.816 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3)[C@H]2c2cccs2)nc1C 8920962 JLNZYFYUTDNNJP-GOSISDBHSA-N 498.582 4.871 30 40 JJEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccs1 8996584 STFJINVUAVXYRP-QFIPXVFZSA-N 456.608 4.621 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 9312643 KADOFUSYCBKCEM-AVRWGWEMSA-N 479.573 4.660 30 40 JJEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1)c1ccc(OCc2ccccc2)cc1 9359592 DNPMLHWGTHUBLR-AREMUKBSSA-N 477.520 4.834 30 40 JJEB CCCOc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N(CC)CC)c(OCCC)c1 12562669 ZLNQGVSZXJJZAF-JJIBRWJFSA-N 492.598 4.649 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN(CC)CC)c1 20310717 VINTUMNXZNWTGI-VWLOTQADSA-N 480.605 4.800 30 40 JJEB CCN1C(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)S/C1=N/S(=O)(=O)c1ccc(C)cc1 100973575 BQPQHQZRSADUJY-JZRLHRHGSA-N 481.643 4.830 30 40 JJEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CCC(=O)O)C(=O)O)C2=O)cc1 101014850 GEFOEWLASDVSFU-AQRXXJNJSA-N 479.620 4.945 30 40 JJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C 102515390 BHRLBKLQNPBARD-GHNGSUTGSA-N 469.906 4.948 30 40 JJEB O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cn(Cc3ccc(Cl)cc3)c3ccccc13)[C@H]1C=C[C@H]2C12CC2 408725223 KBSWDQFKZDIEAB-QVJLNNGVSA-N 455.945 4.874 30 40 JJEB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OCC)c2)C1=O 409016663 VICVOWHRBLUOJR-QLPFJNHISA-N 480.542 4.524 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(OC)c1OCc1ccc(C)cc1 409096745 KLULTCAVZSBLKB-FEMWLQECSA-N 481.570 4.909 30 40 JJEB CCOc1ccc(/N=C/c2cc(Br)cc(Br)c2OCC(=O)O)cc1 409208337 ASNZIMBJANRJHT-AWQFTUOYSA-N 457.118 4.824 30 40 JJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(C)o3)cc2)c1 8739598 KMKVBBJTXNXKAV-RUZDIDTESA-N 474.557 4.615 30 40 JJEB O=C1/C(=C/c2ccccc2F)Oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc21 9419015 NZYSSSYBDWKRHW-JAIQZWGSSA-N 475.291 4.972 30 40 JJEB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1cccc(C#Cc2ccccn2)c1 12563642 YRHVBVUUWSBXGB-UHFFFAOYSA-N 487.515 4.539 30 40 JJEB Nc1nc(N)c(/C=N/c2ccc(Br)cc2)c(Nc2ccc(Br)cc2)n1 13152247 HDDBHWGGFGATQQ-LSFURLLWSA-N 462.149 4.660 30 40 JJEB COc1cc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1O 18197664 LPZSCBQXCMCMIV-HJPURHCSSA-N 485.565 4.900 30 40 JJEB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccc(Br)cc1 19927700 ZSHBUEFFJZSLRX-UHFFFAOYSA-N 476.787 4.983 30 40 JJEB CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3cccc(C(F)(F)F)c3)S2)c1 100248422 XSKUWPQQXALQKQ-LKGQYPBNSA-N 451.470 4.694 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 102509183 IXGBQIVRHGVFKZ-NPJIAGGLSA-N 480.605 4.556 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 408777274 XKJCVRQAPPLMNZ-RIYZIHGNSA-N 496.144 4.987 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 408781132 ADHIICXQEOZWNP-MHWRWJLKSA-N 461.301 4.623 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(OCC)c1OCC 409066781 MGWZOBLSQQWAHB-QGOAFFKASA-N 468.937 4.841 30 40 JJEB COC(=O)[C@@H](C)n1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409295820 GELLHTVTQUJNGY-OAHLLOKOSA-N 495.377 4.853 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(O)cc2)c1C 409297478 WTFWTMNZHCIAQZ-UHFFFAOYSA-N 465.351 4.717 30 40 JJEB C=CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409299824 SFOLMRFJCUCUSW-UHFFFAOYSA-N 471.311 4.638 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1OC 409313998 RHUQCFAOPUYCAV-ZDUSSCGKSA-N 474.355 4.581 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 409346244 LQASVEAHKKEBKR-UHFFFAOYSA-N 463.607 4.557 30 40 JJEB O=C(ONC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)c1ccc(Cl)cc1 8781454 UURIJVUIZIKDPA-UHFFFAOYSA-N 471.737 4.724 30 40 JJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)cc1 8817939 NHJVEHXRLYFETI-QFIPXVFZSA-N 456.970 4.657 30 40 JJEB Cc1ccccc1/C=N/Nc1nc(NCc2ccccc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1 8872873 YSEBIDAGKHYGSG-WGOQTCKBSA-N 454.494 4.890 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OC 9273638 FUSDOGNPHLLHKY-ZHHPLPSFSA-N 486.996 4.511 30 40 JJEB C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)oc2c1 9410948 ZZLRVJAQRJZPEF-UHFFFAOYSA-N 466.965 4.601 30 40 JJEB CN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc(Cl)cc1 9553446 IGTLFUSSUQFTHK-YUCJCZDXSA-N 499.761 4.535 30 40 JJEB CC(=O)C1=C(c2ccc(Br)cc2)N(C(C)=O)n2c(nnc2-c2ccc(C)cc2)S1 9712841 XIQJDGPZBRBKHU-UHFFFAOYSA-N 469.364 4.564 30 40 JJEB CC(=O)C1=C(C)N(Cc2ccco2)C(=O)[C@]1(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 12402725 BCUIXHSROXKNJY-IBGZPJMESA-N 475.250 4.523 30 40 JJEB COC(=O)[C@](NC(=O)c1ccc(Cl)cc1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 12417845 XTBRSNHZJIOJLS-YBTHPKLGSA-N 485.915 4.671 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)cc2)cc1C 12487743 QWCMPDSDUTVZMW-XMMPIXPASA-N 458.514 4.970 30 40 JJEB O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)n1nc(SCc3ccccn3)nc1N2 18198832 IESASHGCCNOJMH-LJQANCHMSA-N 468.380 4.750 30 40 JJEB CCOc1c(Br)cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc1OC 59484482 ZCYGHSCZTRETAD-WYMPLXKRSA-N 453.292 4.640 30 40 JJEB Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccc(Cl)cc4Cl)n(CC(C)C)c3nc12 102475586 LJIONSVGVNXODL-ANYBSYGZSA-N 480.355 4.533 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1 102883947 ZQDZBSYYADTBAK-IUKMQXEJSA-N 488.540 4.597 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C)cc1 104192701 DHHSPIMRPVPCLZ-NXLSWJSLSA-N 451.563 4.796 30 40 JJEB Cc1ccc(S(=O)(=O)N/N=C2/CC[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 118913556 BYJDUENKXSXEDR-DLKUXOJWSA-N 456.652 4.953 30 40 JJEB CC(=O)Oc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(Cl)cc2)NC1=O 408760283 WCKLRABZULJEBQ-SXGWCWSVSA-N 451.729 4.919 30 40 JJEB CCOc1cc(OCC)c([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl 408799551 ZMCWYJGOSDWMHQ-NRFANRHFSA-N 453.922 4.879 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(OCC)c(OC)cc1Cl 408845246 VJVKESYTVOKCJL-OAQYLSRUSA-N 453.922 4.879 30 40 JJEB N#Cc1cnc(Nc2cccc([C@@H]3CCCN3Cc3cc(Cl)c4c(c3)OCCCO4)n2)s1 585292751 ADTPUCONZAQZIA-IBGZPJMESA-N 467.982 5.305 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(O)cc2)cc1OC 870770 VXVWJSQVMDSRPG-NIYFSFCBSA-N 477.557 4.723 30 40 JJEB CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(C#N)c2)ccc1Cl 2622697 CQZDPDQTKKFQDM-UHFFFAOYSA-N 460.342 4.942 30 40 JJEB Cc1ccc(S(=O)(=O)Nc2c(C#N)c3nc4ccccc4nc3n2-c2cccc(C)c2)cc1 3198010 QBUWHIABJHLNMJ-UHFFFAOYSA-N 453.527 4.863 30 40 JJEB CCOC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(OC)c(OC)c2)c1C#N 8448467 OEWOFNRRNAPXIS-UHFFFAOYSA-N 482.583 4.980 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 9354292 XTOBCWPYTYPXTI-GKVSMKOHSA-N 455.510 4.797 30 40 JJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9463395 VYPADPPNPHZBAD-DWXRJYCRSA-N 497.547 4.618 30 40 JJEB O=C(O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCCc3ccccc3)/C(=N/c3ccccc3)S2)cc1 12629272 IXLUHKBHVYPWND-JIDDHEAESA-N 487.581 4.978 30 40 JJEB N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc3c(c2)OCCCO3)c1 12982123 NDJOOCZTJWISDA-UHFFFAOYSA-N 459.527 4.703 30 40 JJEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)n1nc(SCc3cccnc3)nc1N2 18200023 GEVIVEOXHYOACX-WZONZLPQSA-N 455.543 4.974 30 40 JJEB CC(C)(C)OC(=O)N1CCC[C@@H](CSc2nc3ccccc3c(=O)n2-c2ccc(C#N)cc2)C1 32936568 ZRJWMBJGEHJGMQ-LJQANCHMSA-N 476.602 4.997 30 40 JJEB CCOC(=O)C1=C(Nc2ccccc2)O/C(=C/c2ccc(OC(F)F)cc2OC(F)F)C1=O 97998959 FSMASHLCFHLVPV-MHWRWJLKSA-N 467.371 4.716 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccccc2)nc1C 102797506 WUWHNCVUFLXQDR-YDJIHCHBSA-N 492.553 4.572 30 40 JJEB CC(=O)Oc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1Br 408758803 RJSKBJUSVJFXEL-SXGWCWSVSA-N 451.729 4.919 30 40 JJEB C#CCOc1ccc2ccccc2c1[C@@H]([C@@H]1C(=O)CC(C)(C)C[C@@H]1O)[C@@H]1C(=O)CC(C)(C)C[C@H]1O 408813116 FESZAQJOVAIUOY-ZEZSPSJXSA-N 476.613 4.668 30 40 JJEB COC(=O)c1ccccc1-n1c(C)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1C 409175327 XFGLBHXEOSYUOH-YDZHTSKRSA-N 471.538 4.989 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(C)c1OC 409335811 YMXGFECDDZWXOY-ZDUSSCGKSA-N 458.356 4.880 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccn2)cc1 1411062 KGTACVXRDAZSLZ-RUZDIDTESA-N 467.525 4.783 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(Oc4ccccc4)c3)nnc12 3293978 SDQAXRVAYWIYMS-UHFFFAOYSA-N 483.553 4.753 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1c(F)cccc1Cl 4767577 JXGOACCDDLZCBJ-PSIQCNSWSA-N 475.944 4.578 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 6442938 COAMIROMXAYJLD-IDISGSTGSA-N 491.584 4.563 30 40 JJEB C=CCc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc(OCC)c1OCc1ccccc1C#N 8396197 PONRQATXKKVVFW-HMAPJEAMSA-N 461.587 4.684 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc3ccccc23)cc1 9370881 JZDRRTUGCAVIQW-OAQYLSRUSA-N 457.511 4.791 30 40 JJEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccccc2)cc1 9373103 FVNGUCPSEWCHOK-WOLPYFHWSA-N 475.570 4.864 30 40 JJEB N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 9632638 WSDIPLLCUJCDKZ-UHFFFAOYSA-N 463.563 4.991 30 40 JJEB C=C(C)C/N=c1\scc(-c2ccccc2F)n1/N=C(\C)c1ccc(N2CCOCC2)cc1 12311382 RQMBAOOROUCPTE-TYHMLGAWSA-N 450.583 4.941 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(F)cc1 20219193 VOXWGOWWIFVVKI-QFIPXVFZSA-N 466.509 4.501 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C 35301958 RVOPHEMYOIULPS-MRXNPFEDSA-N 469.998 4.648 30 40 JJEB CCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 38140899 BGELTXGBBIHDGZ-UHFFFAOYSA-N 473.589 4.648 30 40 JJEB COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(Cl)cc4)CC3)c2cc1OC 44167500 MWOBWDGWKKMJKN-UHFFFAOYSA-N 450.926 4.632 30 40 JJEB CO[C@H]1C[C@H]2/C=C(C)\C=C\C=C/C(=O)N[C@@H](c3ccccc3)C/C=C/CC[C@@H](O)CC(=O)C2=C1O 100302905 PLQKHNPZPRTISL-AELYMUBJSA-N 477.601 4.810 30 40 JJEB in-vitro C=CCOc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 102752425 FAGWXHRYXJSUFW-IEUSDUHPSA-N 450.579 4.567 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c(C)c1 102926778 KQFLWAIDUDOONZ-HOGKFDNTSA-N 456.608 4.609 30 40 JJEB O=[N+]([O-])c1ccc(Oc2c(Br)cc(/C=N/O)cc2Br)c([N+](=O)[O-])c1 220038401 YCGREBOHPCVCBU-OMCISZLKSA-N 461.022 4.628 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)SC1=S 408575295 NQUHVVKUSFGDQF-PDGQHHTCSA-N 489.416 4.854 30 40 JJEB C#CCOc1c(I)cc(CNc2ccc(Br)cc2C)cc1OC 408614145 YVPIFRGJFARUMW-UHFFFAOYSA-N 486.147 4.995 30 40 JJEB Cc1ccc(COc2c(Br)cc(/C=N/N=C3NC(=O)CS3)cc2Br)cc1 408735336 NGCAJVXGQNNBRH-ODCIPOBUSA-N 497.212 4.652 30 40 JJEB COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1C#N 409014958 QOTQIFKCWWTDFL-CIAFOILYSA-N 459.889 4.897 30 40 JJEB COC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)c2C)c1 409175411 YTCKJWUOYPRTSN-YDZHTSKRSA-N 471.538 4.989 30 40 JJEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)O 409289825 IJWZYGLODLKEBM-UHFFFAOYSA-N 475.545 4.527 30 40 JJEB COc1cc(Br)c(Br)c(/C=N/c2ccccc2N2CCOCC2)c1O 3191602 NKBQTRLINSQAMY-SRZZPIQSSA-N 470.161 4.513 30 40 JJEB CCOc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OCCOc1ccc([N+](=O)[O-])cc1 4047788 ICSVRAPUIXKPDP-KOEQRZSOSA-N 480.546 4.772 30 40 JJEB COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)ccc1O 4650384 SUGCQQWPTODOCJ-QHCPKHFHSA-N 492.915 4.796 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(Cl)cc1 4764960 OPWQPYNFLDJXTE-OTPBECDQSA-N 471.981 4.829 30 40 JJEB C=CCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=c1\sc2nc3ccccc3n2c1=O 8837667 GQOHWJREMHBANP-UQQQWYQISA-N 499.548 4.551 30 40 JJEB C[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1-c1ccc(F)cc1)N(C)C 8897090 ZJJCAQXYMGZMKK-CABCVRRESA-N 498.653 4.818 30 40 JJEB CCOC(=O)c1ccc2c(c1)[n+](CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c(C)n2CC 12546822 SDFHCVXWEJRGIV-UHFFFAOYSA-O 468.883 4.745 30 40 JJEB C/C(=N\Nc1nc(C)nc2sc(-c3ccccc3)cc12)c1ccc(OCC(=O)N(C)C)cc1 21188217 BKTSNEVVEREDAW-LQKURTRISA-N 459.575 4.970 30 40 JJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)C[C@H](O)COc4cccc5ccccc45)[C@H]3C[C@H]12 35485184 AYWGUJVWIMXXNN-BDTCSUMSSA-N 463.618 4.826 30 40 JJEB CCCCCCCCCCCCOC(=S)SCC(=O)N(CCC(=O)O)CCC(=O)O 100934084 NZWGVQROXWUVIH-UHFFFAOYSA-N 463.662 4.720 30 40 JJEB N#Cc1c(N)nc2sc(C(=O)Nc3ccc(C(F)(F)F)cn3)c(N)c2c1-c1ccsc1 215707681 OYKINNKMOILXIN-UHFFFAOYSA-N 460.466 4.727 30 40 JJEB COc1cc(/C=C2/SC(=Nc3ccccc3Br)NC2=O)cc(Br)c1O 408749531 QHZOSMYGGJANOK-RIYZIHGNSA-N 484.169 4.817 30 40 JJEB CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3cc(Cl)cc(Cl)c3)o2)cc1 408786159 FWBLSKIAYCTOPT-RPPGKUMJSA-N 488.327 4.769 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(OC)c(OC)cc2C)C1=O 409051214 AKGATNZAWCYLJI-UNOMPAQXSA-N 487.961 4.527 30 40 JJEB COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(C)o2)C4=O)c(OC)c1OC 604404713 JLCHNTGILTXBOR-BCUAHEQISA-N 462.454 4.671 30 40 JJEB biogenic CCOc1cc(Br)c(Br)c(/C=N/c2cc([N+](=O)[O-])ccc2OC)c1O 3139951 BMBDPWYIZASVPN-UFWORHAWSA-N 474.105 4.983 30 40 JJEB COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 3664620 CSNDNKVWOBSGNZ-LJQANCHMSA-N 487.434 4.568 30 40 JJEB CCOc1cc(/C=N/NC(=S)Nc2ccc(C(C)C)cc2)ccc1OCC(=O)N1CCCCC1 12525027 VSCGBCMOWRRJIK-WPWMEQJKSA-N 482.650 4.921 30 40 JJEB C[C@@H](Oc1ccc(/C=C2\S/C(=N\c3ccc(Br)cc3Cl)NC2=O)cc1)C(=O)O 13880961 ZOTWCBXSOMULFN-NUEDXCKTSA-N 481.755 4.846 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OC 20190068 QQVUXXLAPVRDMQ-XMMPIXPASA-N 480.605 4.531 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20192488 YVDATUOHEWCMPE-QHCPKHFHSA-N 468.981 4.825 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccs1 20358232 PCPYPAFGYZIXAW-QFIPXVFZSA-N 456.608 4.703 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@@H](C)NC(=O)c1ccccc1F 33785106 SRQQXWLYXPPKJF-QGZVFWFLSA-N 489.576 4.978 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OC 97466898 KYXIXURJOMNHFA-QJYUKRAPSA-N 456.951 4.993 30 40 JJEB N#C[C@]12CN(Cc3ccccc3)C[C@](C#N)(C3=NCN(Cc4ccccc4)CN3C1=S)C21CCCC1 102803170 UFGXRWBKTHTQPU-IZLXSDGUSA-N 494.668 4.555 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc3ccccc23)cc1 102857904 YVUVKIJMGNLGAZ-IUKMQXEJSA-N 450.494 4.865 30 40 JJEB C/C(CCC(/C(C)=N\NC(=S)NC1CCCCC1)=C(/C)O)=N/NC(=S)NC1CCCCC1 104064324 UPVGCCKTZUBBGU-WARYKPSLSA-N 480.748 4.944 30 40 JJEB N#CC1(c2ccc(NC(=O)CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 226018655 DACUQSQVOZORQR-UHFFFAOYSA-N 497.979 4.864 30 40 JJEB CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OC 408900690 ZSTKQUIEDPVLGZ-UHFFFAOYSA-N 459.970 4.807 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 409300541 ZPLHIHDJMPFQJK-UHFFFAOYSA-N 493.317 4.837 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409353069 YGFBGHSYMLTXHE-INIZCTEOSA-N 469.998 4.648 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c(Cl)c1 1531312246 NRJYNNXYZHBAHF-ZCUUTASWSA-N 492.757 4.672 30 40 JJEB O=C(COc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1)Nc1ccccc1 1531384274 YPMLZEVMWRKISJ-NDZAJKAJSA-N 474.520 4.963 30 40 JJEB COc1cccc(/C=N/n2c(N)c(C(=O)N[C@@H](C)CCc3ccccc3)c3nc4ccccc4nc32)c1 2403640 OPCYATXAAGLJMH-UZMMJWQXSA-N 492.583 4.809 30 40 JJEB Cc1sc2nc(SCC(=O)Nc3ccc(C#N)cc3)n(Cc3ccccc3)c(=O)c2c1C 2618998 PSSDRNSOEZFSEH-UHFFFAOYSA-N 460.584 4.726 30 40 JJEB COc1cccc(-n2cnnc2S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)c1 9788871 KJBAWZIMELBKKC-AWEZNQCLSA-N 453.593 4.597 30 40 JJEB COc1cc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)ccc1OCc1ccc(Cl)cc1 12600230 HQCUFYWFQTZOMT-UHFFFAOYSA-N 475.976 4.757 30 40 JJEB Cc1occc1-c1nnc(SCc2nc3scc(-c4ccccc4)c3c(=O)n2CC#N)n1C 13116947 BJIGOMMTVYKISY-UHFFFAOYSA-N 474.571 4.638 30 40 JJEB C=CCNC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(Br)cc3)ccc2s1 13584586 LMBOKNMAMOZNFL-UHFFFAOYSA-N 479.421 4.795 30 40 JJEB CCOc1ccccc1N/N=C1/C(=O)N(c2nc(C(C)(C)C)cs2)N=C1c1ccc([N+](=O)[O-])cc1 13601516 LTLWGRSXMUBTKU-SZXQPVLSSA-N 492.561 4.967 30 40 JJEB O=C1/C(=C/Nc2ccc(F)cc2F)S(=O)(=O)N(Cc2ccc(F)cc2)c2ccsc21 20575798 FMMBPYHMDBSVLD-ZDLGFXPLSA-N 450.463 4.652 30 40 JJEB C=CCn1c(COc2ccc(F)cc2)nnc1SCc1nnc(-c2ccc(Br)o2)o1 23982742 MEBAZGYZLMOZQM-UHFFFAOYSA-N 492.330 4.880 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1 101287426 CMDQFSYWVHYUGS-MRJHHRETSA-N 450.878 4.828 30 40 JJEB O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102604320 RVMZCPZAOCQZHD-SELCWUDQSA-N 489.336 4.847 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC(=O)c4ccc(OC)cc4)c3)S2)cc1 408884736 YGZJLSZMIBJHGW-JCMHNJIXSA-N 460.511 4.815 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C)cn2)c1C 409305817 NPAIFTQRHSICTM-UHFFFAOYSA-N 464.367 4.715 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409350449 TUWHNOZETSQEFA-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)ccc1OCc1ccccc1C#N 409393292 PROXBGRZWMRXMT-WGARJPEWSA-N 481.577 4.923 30 40 JJEB COCCOC(=O)c1c(C)nc(SCC(=O)Nc2c(C)cc(C)cc2C)c(C#N)c1-c1ccco1 2219822 XOSQRMJYOLHKOE-UHFFFAOYSA-N 493.585 4.981 30 40 JJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccccc3[nH]2)c1 6101352 QMIPNRGHMQODFZ-UHFFFAOYSA-N 496.976 4.859 30 40 JJEB CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccnc2)cc1 6135987 GRJZNHLPYSYSJP-NRFANRHFSA-N 478.346 4.693 30 40 JJEB Cc1cccc(/N=C/c2cc(I)cc(I)c2O)c1 8648163 STVIFGOOTPXART-CAOOACKPSA-N 463.056 4.660 30 40 JJEB CO/N=C(\c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C)C(F)(F)F 8762916 OBZDUHVHGAWCAS-LHLOQNFPSA-N 454.445 4.908 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cc(OC)c(O)c(OC)c2)cc1OC 8990507 QMRCKBSGAQGXAA-OYLFLEFRSA-N 492.528 4.681 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 9007979 LFKLGCMCMUVLPH-VWLOTQADSA-N 478.589 4.569 30 40 JJEB C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nc2cc(-c3ccccc3)sc2c1=O 9961512 PAAHWTOQXPZAGH-UHFFFAOYSA-N 472.595 4.920 30 40 JJEB O=C1/C(=C/c2ccc(O)cc2)S/C(=N\c2ccc3c(c2)OCO3)N1c1ccc2c(c1)OCO2 13381989 XBLCCTBZWIHIRH-DUVSOODBSA-N 460.467 4.658 30 40 JJEB Cc1nn(-c2ccccc2)c2sc(C(=O)/C=C3\NCCc4cc5c(cc43)OCCCO5)cc12 13593172 PYOVCZHVYSKJST-QNGOZBTKSA-N 457.555 4.926 30 40 JJEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 13842997 OGLSKQBCUICSFE-UHFFFAOYSA-N 467.551 4.806 30 40 JJEB COc1ccc(NC(=S)/N=C(\NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc1 18077376 YQVMGXVUVCNWLL-UHFFFAOYSA-N 473.606 4.581 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(Br)s2)cc1OC 18198524 FAQROQZLMLRWPE-FKIZINRSSA-N 487.379 4.535 30 40 JJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3CCN(Cc4ccccc4)CC3)c2C#N)C1 23253712 ZCYTVRQTKUZOTD-FQEVSTJZSA-N 450.652 4.527 30 40 JJEB CC(C)C(=O)OC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21 36612586 JNVZFRDXVMTAEP-UHFFFAOYSA-N 461.539 4.642 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1cccc(Oc2ccccc2)c1 102874062 VBBOQUIMRPIHDG-NPJIAGGLSA-N 473.525 4.864 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 104081150 ZNQDJCHIGGMQAQ-ZHHPLPSFSA-N 476.916 4.933 30 40 JJEB COc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)cc1Cl 408789917 OPWXRUXYZJZDRL-SSDVNMTOSA-N 483.771 4.933 30 40 JJEB CCOc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OS(=O)(=O)c1ccccc1 408890723 YETZTPREQWNJNJ-JWGURIENSA-N 480.567 4.745 30 40 JJEB COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccc(Cl)cc1 408940648 OJJCJBZIBJIHQV-VIZOYTHASA-N 483.689 4.848 30 40 JJEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C1=O 409039853 DWKPICPHEOLCON-XDHOZWIPSA-N 458.333 4.706 30 40 JJEB COC(=O)Cn1c(C)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409307696 UQZUMOAGFSDXFE-UHFFFAOYSA-N 495.377 4.601 30 40 JJEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCC#N 409311688 HHJOYJREKOPAKJ-OAHLLOKOSA-N 483.366 4.856 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409353156 HMFLKIMBZCWYTQ-CQSZACIVSA-N 490.416 4.993 30 40 JJEB CC[C@H](C)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br 409357846 KKHZOONHNRWICO-NSHDSACASA-N 495.171 4.687 30 40 JJEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc23)cc1C 2411481 YZJOMMPZMGJCEG-FJEPWZHXSA-N 494.580 4.980 30 40 JJEB Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)cc1 9047579 DEMLBMLVCIDKGO-YVNNLAQVSA-N 484.913 4.899 30 40 JJEB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)[C@@H](C#N)c4nc(C)cs4)n3C)cc2C1 9515964 UBKBHERMBFXTLB-DZGCQCFKSA-N 457.650 4.792 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccn2)cc1OC 9763873 ZMUSSTUXUKROBY-OAQYLSRUSA-N 450.878 4.535 30 40 JJEB N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1nc(-c2ccccc2)cs1)OCCO3 13086557 GKPAMNJVSJHLRC-UHFFFAOYSA-N 460.540 4.732 30 40 JJEB C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 14133877 VNLHZSXJNCUGGX-OAQYLSRUSA-N 490.073 4.786 30 40 JJEB COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1[N+](=O)[O-] 14271503 XLRNVZWIZUXUEW-ZDUSSCGKSA-N 472.592 4.814 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1OC(C)C 20569613 SLVBSYBTZLOGHB-XPEQFSOGSA-N 495.616 4.963 30 40 JJEB O=C(O)COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(CCc3ccccc3)C2=O)cc1 100233554 UMJLQKPOLJMNIH-TVBXNAKKSA-N 458.539 4.997 30 40 JJEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102698513 BQOYJQXKEWDQCC-YDJIHCHBSA-N 475.482 4.986 30 40 JJEB CC(C)c1ccc(S(=O)(=O)/N=C2/C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1 102919865 JQOCSEQXWAKBHP-NFFVHWSESA-N 474.538 4.879 30 40 JJEB Cc1ccc(NC(=O)C(=O)[C@@H](C(=O)/C=C/c2ccccc2)[C@H]2OC(=O)c3ccccc32)c(C)c1 102984571 YHYNNFTUUWTGOF-UGAWCQMHSA-N 453.494 4.621 30 40 JJEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 112254527 TUIRMFXLSQULNG-UCGZTHRESA-N 480.524 4.810 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC(C)C)c1 169939208 SIDRDUOBSCKSLB-OAQYLSRUSA-N 488.378 4.851 30 40 JJEB C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)C1=C2C=C[C@@H]3[C@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1=O 253534328 PGQUPZCFLHXEHV-MIDRTDFFSA-N 486.693 4.779 30 40 JJEB biogenic,in-vitro CCOC(=O)[C@H](C)n1c(C)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21 409281536 DUZLAAFEBUBPJJ-HNNXBMFYSA-N 495.377 4.737 30 40 JJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc([N+](=O)[O-])c1 1434623 QICOLYFRIZTQQN-CJAUYULYSA-N 476.529 4.917 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 4761753 QMDFOIWFTNPYNG-LAMXGVLKSA-N 495.616 4.964 30 40 JJEB COc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 6015305 OPZVWKBIPOKMKS-VWLOTQADSA-N 476.573 4.955 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 9008480 MFMFXHZSXYZIHU-RUZDIDTESA-N 470.525 4.824 30 40 JJEB Cc1ccc(-c2csc3ncnc(Nc4cccc(S(=O)(=O)/N=C5/CCCN5)c4)c23)cc1 12562904 IQHKZJUSAFZJDU-UHFFFAOYSA-N 463.588 4.881 30 40 JJEB O=[N+]([O-])c1cccc(-c2csc(N/N=C3\NC/C(=C/c4ccc5c(c4)OCO5)S3)n2)c1 16958327 YBYARWBVEFMVNB-UUASQNMZSA-N 453.505 4.507 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20192643 UOAQIEPFBBTSLR-AREMUKBSSA-N 492.616 4.960 30 40 JJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102522158 FYQWNIMULKKARD-ONLXDWTESA-N 453.538 4.983 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC(C)C)c(OC)c1 102559486 BIVNNKYGOZFJEW-PPYUERFYSA-N 450.535 4.713 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Br)cc2)cc1 102858297 AJFZFSLIYBKMLQ-NHFXJNLRSA-N 452.304 4.972 30 40 JJEB CCOC[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218237080 VVVGAGBWHPFGKC-CEXWTWQISA-N 454.773 4.589 30 40 JJEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c(C)n1-c1ccc(Cl)cc1Cl 408586417 BTYCYIPHWHLUFR-QNDZETBZSA-N 454.357 4.788 30 40 JJEB CCc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702733 PTVORPUTBVPFNO-QFIPXVFZSA-N 452.507 4.551 30 40 JJEB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 409079083 KDLXOLHTAMQPLF-JFTOOJIJSA-N 488.543 4.999 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc3c(c2)OCO3)c1C 409293038 WLQKPIQONYZKFA-UHFFFAOYSA-N 493.361 4.740 30 40 JJEB Cc1ccc(N2C(=O)[C@@](NC(=O)c3cccs3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2263606 VHHRCDAMQUFFHT-JOCHJYFZSA-N 462.493 4.777 30 40 JJEB CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc(C)cc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1 3851643 FSOIGOFRHFTVQX-XUZZJYLKSA-N 460.515 4.798 30 40 JJEB biogenic Cc1ccccc1N1O[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@H]1c1ccccc1 8741717 DWFDEZFISNNQOH-WXFUMESZSA-N 469.566 4.858 30 40 JJEB CC1(C)SC(=S)N(/N=C/c2c[nH]c3ccccc23)[C@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 8915271 MGFYLTBXRSLLQX-KCDOPAPYSA-N 484.563 4.772 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c1 9499749 KPDQAKVKJWVGSH-UHFFFAOYSA-N 490.610 4.763 30 40 JJEB N#Cc1ccc(CSc2ccccc2C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 9585573 MAZIPIADIVUNKM-UHFFFAOYSA-N 468.582 4.971 30 40 JJEB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 9601193 OCHVXNAORKMYGR-UHFFFAOYSA-N 474.011 4.590 30 40 JJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1cc(=O)oc2cc3c(cc12)CCC3 9666429 QTRVYWNWKJOTLS-UHFFFAOYSA-N 475.570 4.939 30 40 JJEB Cc1ccc(C(=O)OCC#CCSc2nc3ccccc3n2S(=O)(=O)c2ccccc2)cc1 9892579 ZCHDGDGDCWASPQ-UHFFFAOYSA-N 476.579 4.534 30 40 JJEB C=CCSc1nnc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)s1 225349208 VNEKSKSMYNKTKT-UHFFFAOYSA-N 488.660 4.774 30 40 JJEB N#CCc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1 225798874 UWMHREPSYWJZIW-UHFFFAOYSA-N 469.975 4.632 30 40 JJEB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1OC 408954018 RMBAOMBWLMWFAW-XDHOZWIPSA-N 490.965 4.581 30 40 JJEB Cc1cc(C)cc(N=C2S/C(=C\c3ccc(O)c(I)c3)C(=O)N2C)c1 408963030 LPGMYSCVAGCGJL-RSLFAZBZSA-N 464.328 4.847 30 40 JJEB O=C(O)Cn1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc21 409300420 YXHQVJRETJQILC-UHFFFAOYSA-N 462.465 4.731 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409340861 BIOKWQVXCBDLEJ-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 409352281 UZSVMRIDRIMZIR-UHFFFAOYSA-N 488.997 4.753 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409355835 DTVJCDSAFGMONQ-JOCHJYFZSA-N 463.607 4.630 30 40 JJEB COc1cc(Cl)c(C)cc1NC(=O)C[C@@H]1S/C(=N\N=C\c2ccccc2C(F)(F)F)NC1=O 2654080 YSGZKLJKEBASKS-CEDONSPHSA-N 498.914 4.626 30 40 JJEB Nc1c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc2n1/N=C/c1ccco1 8818481 PQWZEJXKOTZBBD-OPEKNORGSA-N 486.340 4.782 30 40 JJEB N#C[C@@H](C(=O)NC1CCCC1)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 8834439 HTOCKIAUXZKTON-HSZRJFAPSA-N 453.590 4.755 30 40 JJEB C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]nc1-c1ccc(C)cc1)c1ccccc1 9057731 QTYJKHHRZKEPPG-PMTMXHHCSA-N 476.540 4.918 30 40 JJEB C=CCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12 9095177 WGIMSRMUSKWFDH-HHHXNRCGSA-N 451.526 4.691 30 40 JJEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)cc1 9292736 ZLAQDVYDXXWNPA-RUZDIDTESA-N 470.525 4.755 30 40 JJEB COc1cccc(-c2nnc(S[C@H](C)C(=O)Nc3cccc(C#N)c3)n2Cc2ccco2)c1 9669505 XWHPKOZTIBFZKT-MRXNPFEDSA-N 459.531 4.586 30 40 JJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cc(Br)ccc1O)c1c(O)n[nH]c1N2 18196326 RHQKKUWKAAHEOV-FVMDXXJSSA-N 458.337 4.603 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 19898529 WLMOZYYXVZOTEY-PPHZAIPVSA-N 495.572 4.547 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC=C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 24116231 YBXSVTHRQVYWGX-AREMUKBSSA-N 490.600 4.655 30 40 JJEB COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 36008069 CLBJMXQBANXGIU-CGHRXAFASA-N 491.559 4.918 30 40 JJEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CC(=O)O)C(=O)O)C2=O)cc1OC 101014594 ABAUQUYZYMZINL-UEIJICEPSA-N 495.619 4.564 30 40 JJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1 102491546 WDMVKXMUGIFKMV-UUALVTFQSA-N 484.596 4.947 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(CC)cc2)cc1C 103143771 QNLMBIMWTXPWOS-SBXHHDGASA-N 451.563 4.804 30 40 JJEB COc1cc(N2CCCCC2)c(OC)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 108089214 MJPGUAKUZCYFSJ-VUTHCHCSSA-N 468.557 4.953 30 40 JJEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cccc1OC 408529574 INLRZPYRMZYODN-MOSHPQCFSA-N 452.532 4.552 30 40 JJEB COc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OS(=O)(=O)c1ccc(C)cc1 408885582 CGUYSJXQUJLVNN-HAHDFKILSA-N 494.594 4.971 30 40 JJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cc(C)ccc3C)N(CC)C2=O)cc1OC 408913390 TZYRFKWWYRGBNC-IKMQVZDESA-N 468.575 4.878 30 40 JJEB N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(Cl)c4Cl)C3=O)o2)cc1 409071831 LPJGMGDDKFHAIN-XNTDXEJSSA-N 452.253 4.791 30 40 JJEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C(N)=O)cc3)c2C)S/C1=N/c1ccc(F)cc1 409233918 INPNWRVCMIRNTH-ACPJCONHSA-N 462.550 4.956 30 40 JJEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCc1ccccc1 409283232 RONBJFGOQTWFOB-UHFFFAOYSA-N 478.346 4.937 30 40 JJEB COc1cc2c(cc1C=Nn1c(C3CCCCC3)nc3ccc(Br)cc3c1=O)OCO2 409323079 MXPNKDGEBZDMSO-UHFFFAOYSA-N 484.350 4.826 30 40 JJEB CC[C@@H](C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 409402516 FOAUJEVHADPQSE-ZMPPFODHSA-N 496.199 4.530 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC#N 1531309799 GUNNLYMXZRELFU-WYMPLXKRSA-N 459.731 4.549 30 40 JJEB CCOC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531383569 LRFNRJUQXRJSFZ-JFLMPSFJSA-N 461.905 4.541 30 40 JJEB CCC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@]12C(=O)N1c3c(cccc32)C(C)(C)CC12CCCCC2 1548338306 DWPDLOSSTRNCPO-GDLZYMKVSA-N 488.584 4.507 30 40 JJEB O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCO3)c1c(O)nc(SCc3ccccc3)nc1N2 959856 PXEYWDSUKPEABT-FQEVSTJZSA-N 459.527 4.768 30 40 JJEB Cc1nnc(SCC(=O)Nc2ccc(Br)cc2)n1/N=C/c1ccc(Cl)cc1 3305235 NFNCAHCZINSLEF-UFFVCSGVSA-N 464.776 4.615 30 40 JJEB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccccc3C#N)n2CC(C)C)c1 9462863 LLMXMZXVPVBALW-UHFFFAOYSA-N 483.663 4.796 30 40 JJEB CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(N)=O)c(Cl)c2)C2=C1CC(C)(C)CC2=O 16577884 ZUKUMZQIERBWDT-UHFFFAOYSA-N 470.997 4.520 30 40 JJEB C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCCCC)c(OC)c4)c(=O)n3n2)cc1 16736619 GSZPIPREFGBNRW-QJOMJCCJSA-N 477.586 4.508 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2OC)cc1Cl 96101640 TUKUFCPBAVXAMR-QHCPKHFHSA-N 495.963 4.612 30 40 JJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102526164 SLUAGXIAWWKAMK-NHFXJNLRSA-N 491.481 4.823 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccc(Cl)cc2)nc1C 102721354 QKAUAHQLBZVHCQ-GHNGSUTGSA-N 498.944 4.526 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(Cl)c3)[C@H]2c2ccccc2)nc1C 102872850 LBOYFCOBEHQTRH-SELCWUDQSA-N 498.944 4.526 30 40 JJEB C=CCSc1nnc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)s1 224865192 IVEJEFSZKZSZCU-UHFFFAOYSA-N 488.660 4.575 30 40 JJEB C#CCOc1ccc(Br)cc1[C@@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1cccc(C)c1 408565338 BSJNYTDXTJVROI-HXUWFJFHSA-N 487.379 4.769 30 40 JJEB C=CCOc1cccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 408627544 OBEIDMRZBBJKBH-LJQANCHMSA-N 466.559 4.837 30 40 JJEB O=C1c2ccccc2C(=O)N1/N=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1 408742105 UXAUGUCOGPHRCI-BRJLIKDPSA-N 453.267 4.797 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Br)c1OC(C)=O 408764200 SIYUJZZMFNPZGB-SXGWCWSVSA-N 481.755 4.928 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OCC)c2)C1=O 409137063 UVHUWWUABUCBBR-WOJGMQOQSA-N 475.314 4.645 30 40 JJEB C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c2ccccc21 409223340 ZAMOIDBFXSSBQY-WOJGMQOQSA-N 455.461 4.677 30 40 JJEB CC1=CC(C)(C)N2C(=O)/C(=N\N=C3\C(=O)N4c5c(cccc53)C(C)=CC4(C)C)c3cccc1c32 1554503233 QEEXANASAQVJFA-DWVPNOFWSA-N 450.542 4.964 30 40 JJEB CC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 3098456 BWKCKDXMKKIXKC-NRFANRHFSA-N 474.351 4.632 30 40 JJEB CCOc1cccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 6197102 HWHMWEKYYJPSSM-NIYFSFCBSA-N 477.557 4.637 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Br)cc2)c1 8996413 XVHXPTIWUNKUQY-HXUWFJFHSA-N 465.303 4.636 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cccc(Br)c1 9271057 STIWZNNOHSNDGP-MOBKVPTQSA-N 497.389 4.959 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc(Br)c1 9349883 KMSUVTSOLWXLHD-OAQYLSRUSA-N 488.378 4.851 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 9380586 MZZFWZIWTGRVBX-DEOSSOPVSA-N 475.497 4.504 30 40 JJEB N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(OC[C@H]4CCCO4)cc3)s2)cc1 9544674 PZGJYNBLISSEAK-LJQANCHMSA-N 452.561 4.512 30 40 JJEB COc1cccc(C(=O)/N=C(/NCCc2c[nH]c3ccc(Cl)cc23)Nc2nc(C)cc(C)n2)c1 14671530 VRFGCCKPDLFOLC-UHFFFAOYSA-N 476.968 4.677 30 40 JJEB COc1cc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3nc(N)nn32)ccc1OCc1ccccc1 18200032 IOWWWTODEORSSS-BVZFJXPGSA-N 499.596 4.925 30 40 JJEB CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCN(CC)CC 20392513 YCMHRXHWSUMMMF-VWLOTQADSA-N 480.605 4.793 30 40 JJEB C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 27023767 GCKWLCRZCHKBDI-UHFFFAOYSA-N 464.474 4.548 30 40 JJEB Cc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCO4)c3cc(F)ccc3S2(=O)=O)c(C)c1 32984423 PGZMGNOARFGFSV-UHFFFAOYSA-N 451.475 4.821 30 40 JJEB CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 33354966 BCBXIZVXFGHNKM-DNVJHFABSA-N 480.646 4.518 30 40 JJEB biogenic C=CCN1C(=O)/C(=C/c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C(O)=NC1=S 33670382 PKKYSTQGPQNNOH-XDHOZWIPSA-N 478.961 4.586 30 40 JJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccnc1 35164685 VRDOMJQKCQHOQV-XMMPIXPASA-N 494.592 4.860 30 40 JJEB O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)o1 38534775 FWOIPKUCTQRGMT-FIXRXZRXSA-N 488.499 4.871 30 40 JJEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1cccc(C)c1 59139916 ANUAMUMBTDHZOM-UHFFFAOYSA-N 499.430 4.664 30 40 JJEB C/C(=N\OCC(=O)Nc1ccc(C(=O)N(C)C)cc1)c1ccc(OCc2cccc(C)c2)cc1 96257549 WEQVXUFWJBXWSW-ZTKZIYFRSA-N 459.546 4.655 30 40 JJEB O=C(NCc1ccccc1)c1ccccc1N/N=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1 100507798 VZGBMFUJFKZTKS-MXNGAVTRSA-N 473.536 4.836 30 40 JJEB O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Cl)cc1 102863016 XWOKJAZDUXXTLD-YDJIHCHBSA-N 456.329 4.702 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccccc1 102930618 PDEMZSAEIUISBI-IUKMQXEJSA-N 457.526 4.642 30 40 JJEB COc1ccc2ccccc2c1/C=C1/S/C(=N/c2ccc(N3CCOCC3)cc2)N(C)C1=O 408928853 FJEMJLSAPRCQRN-RWBSCQHUSA-N 459.571 4.919 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)o3)S2)c(C)c1 409006961 LRRAVHBATCWKPX-JAIQZWGSSA-N 462.483 4.851 30 40 JJEB C#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccccc2)C1=O 409053116 XMSGZMTUXPUAIE-RGEXLXHISA-N 458.333 4.576 30 40 JJEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 409118667 QGBOWZNYTOZHFV-MHZLTWQESA-N 471.582 4.629 30 40 JJEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2OCC(N)=O)C2=C1CC(C)(C)CC2=O 409247716 AWCCJFKCLYJVLJ-UHFFFAOYSA-N 464.606 4.646 30 40 JJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 409356873 OJXZDGCUTLJIQS-UHFFFAOYSA-N 494.891 4.524 30 40 JJEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCc1ccc(C)cc1 409405595 OSUZEUXQCJDWAJ-LIOHBJMPSA-N 470.569 4.842 30 40 JJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(OC)c(Cl)c1 2453370 XLKCCVBQCBOAON-UHFFFAOYSA-N 458.971 4.744 30 40 JJEB N#Cc1c(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@@H]3C2=O)sc2c1CCCC2 8741545 XZNBMIFJAYRVKG-ZRBLBEILSA-N 455.539 4.550 30 40 JJEB Cc1ccc(/N=C2\C(=O)Nc3ccc(C)c(Br)c32)cc1I 8826602 VEEJCVZXSRAKME-UHFFFAOYSA-N 455.093 4.743 30 40 JJEB CC1(C)[C@H]2CC[C@]1(C)/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S1)C2 12393530 SUTNLVFOKIDYPE-BENAFQEDSA-N 477.428 4.568 30 40 JJEB C=CCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nnc1C1CCCCC1 12788929 HLAXEAWJAVMOMZ-HXUWFJFHSA-N 468.623 4.739 30 40 JJEB CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1CCCN(C)C 20357490 DPRYADPGUYVWKD-VWLOTQADSA-N 480.605 4.650 30 40 JJEB COc1ccc(C(=O)C2=CN(c3cc(OC)cc(OC)c3)c3cc(F)ccc3S2(=O)=O)cc1 32984374 PAXPAIBFOFELLP-UHFFFAOYSA-N 469.490 4.501 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1 102432765 XFAWVIVOBZIOKT-MOBKVPTQSA-N 493.357 4.865 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccc(C(C)C)cc2)nc1C 102858317 GJHIRXUDCFNTJV-WOOAAIBNSA-N 480.542 4.971 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409357239 ICVSUCYGQRULSL-UHFFFAOYSA-N 484.025 4.704 30 40 JJEB CCc1ccc(-c2n[nH]c(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)n2)cc1 8855996 DHXSLPKHTXHYIZ-UHFFFAOYSA-N 460.563 4.696 30 40 JJEB CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O 9008006 VGSYBSRNCOOJEP-FQEVSTJZSA-N 450.516 4.647 30 40 JJEB CCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)ccc1OCc1ccc(C(=O)OC)o1 9284546 YCDQYZWVZVNMIS-XBXARRHUSA-N 450.443 4.669 30 40 JJEB C=CCn1c(C)cc(C(=O)C[C@](C#N)(C(=O)OCC)c2ncc(C(F)(F)F)cc2Cl)c1C 9417857 AJYMHHLCBZFTIO-OAQYLSRUSA-N 467.875 4.956 30 40 JJEB O=C(C[C@@H]1S/C(=N\c2ccccc2F)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccccc1F 9846488 WZUFUGHZGMVRBO-DCBAJMHUSA-N 495.507 4.854 30 40 JJEB COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nc(C)c(C)s2)[C@H]1c1cccnc1 13722142 QMACMAMJTNLBJI-SFHVURJKSA-N 455.923 4.600 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)[C@H]2c1ccccc1 37099205 LSWMWHPQOAHPSL-DCFHFQCYSA-N 459.590 4.598 30 40 JJEB C#CCn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(Br)ccc21 100875261 PUZFCNCEVDVVDM-JZJYNLBNSA-N 450.155 4.602 30 40 JJEB CCCCN1C(=O)[C@](c2c(C)nn(-c3ccccc3)c2O)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 102895699 CYKKOVMPLMDWJH-XMMPIXPASA-N 475.511 4.972 30 40 JJEB C=C(C)CN(CC)C(=O)CSC1=N/C(=C/c2ccc3c(c2)OCO3)C(=O)N1c1ccc(C)cc1 104367810 BTWGTKRYCWWOQB-CIAFOILYSA-N 477.586 4.625 30 40 JJEB CCOC(=O)c1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)o2)cc1 408776735 QEFGRRUCVNSPHQ-RPPGKUMJSA-N 488.327 4.769 30 40 JJEB N#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1 408854431 FPSJKKZYCZWWRE-AFUMVMLFSA-N 481.552 4.723 30 40 JJEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)o1 409151179 GOGFQSDOBVPRMM-SRZZPIQSSA-N 461.455 4.972 30 40 JJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC 409299363 SHDWUZNRATVQJK-UHFFFAOYSA-N 498.417 4.890 30 40 JJEB COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccccc1Cl 409355617 CSAKXIUXDZNROI-UHFFFAOYSA-N 470.312 4.879 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC 1531276704 UXCKVESNHGKYOQ-FOKLQQMPSA-N 493.745 4.954 30 40 JJEB Cc1ccccc1N1O[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@H]1c1cccs1 8741686 ODKVWSKHQDRQMD-YPAWHYETSA-N 475.595 4.920 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1ccc(Cl)cc1 8904692 XOHSPSIRYIGUMU-HOGKFDNTSA-N 456.970 4.502 30 40 JJEB Cc1noc(C)c1COc1ccc(CC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 9120460 GECRIGMJTNMBCS-UHFFFAOYSA-N 493.585 4.797 30 40 JJEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 9375319 SBWVSLUBNOQJKG-DEOSSOPVSA-N 459.498 4.885 30 40 JJEB C=CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)nnc1-c1ccncc1 9793429 BVBONBWWILTQKC-SFHVURJKSA-N 476.587 4.651 30 40 JJEB N#C[C@@]1(C(N)=O)[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21 12377393 XWPIVQVLHHEYOD-HKQJZWTQSA-N 471.919 4.725 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccnc3)c2c1 15920443 QWZNQSUCRHTKKR-DEOSSOPVSA-N 471.488 4.532 30 40 JJEB O=C1/C(=C/Nc2ccc3c(c2)N2CCN=C2S3)S(=O)(=O)N(Cc2ccccc2)c2ccsc21 20575647 LOHRGOXWYKHZOH-MOSHPQCFSA-N 494.623 4.516 30 40 JJEB C=CCOc1ccc(CN(C)Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)cc1 23243363 HFVDFCZWOMYECK-UHFFFAOYSA-N 493.199 4.645 30 40 JJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N1CCS[C@@H]1c1ccccc1F 24865160 SZBZIHLGFSWBIY-HSZRJFAPSA-N 484.622 4.857 30 40 JJEB CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1 55412878 RDMAEJUYRCPCOW-HSZRJFAPSA-N 471.605 4.683 30 40 JJEB O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccccc2F)/C1=C(/O)c1ccc([N+](=O)[O-])cc1 101057210 FAZKHIJOJWMCCI-LAFOYAEKSA-N 498.264 4.518 30 40 JJEB O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 101314431 PZNOTSVDWLKGLB-XWGOGYMWSA-N 461.436 4.565 30 40 JJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O 102863887 PQNZZJKRFSEQAD-NHFXJNLRSA-N 468.506 4.630 30 40 JJEB C#CCOC(=O)c1cc(I)c(OCc2ccc(Cl)cc2)c(OCC)c1 216833151 JQVHRGHENLJXIZ-UHFFFAOYSA-N 470.690 4.712 30 40 JJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1ccccc1C#N 408930602 ZHNLLWQURFOWIL-WWWHKXPLSA-N 486.391 4.830 30 40 JJEB CCOc1cc(/C=N/n2c(S)nnc2-c2ccccc2)cc(I)c1OCC 409060894 WXIOSIIBWFIZRO-CIAFOILYSA-N 494.358 4.518 30 40 JJEB CN(C)c1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(O)c1 409317290 OSLHJXLEHLWYNA-UHFFFAOYSA-N 469.383 4.861 30 40 JJEB COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccccc2OC)C4=O)c(OC)c1 1081802706 ZKWAWWFFEUEHCW-AOOMUMSASA-N 458.466 4.770 30 40 JJEB CC(C)OC(=O)C1=C2C(=O)C(=O)N(c3ccccc3)[C@@]2(c2ccccc2)Sc2ccccc2N1 2198585 XKOCTEDSCXLXAW-MHZLTWQESA-N 470.550 4.879 30 40 JJEB N#Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)sc2c1CCCC2 2726319 PAUXSUHQIABTBF-UHFFFAOYSA-N 477.611 4.892 30 40 JJEB COc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 2775448 RPJVSTWIFCKNBY-AREMUKBSSA-N 491.584 4.930 30 40 JJEB C=CCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nc2sc(C)c(C)c2c1=O 3288785 JGFUYTVUORYUCS-UHFFFAOYSA-N 467.660 4.834 30 40 JJEB N#Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC(F)F)cc2)c1 3352268 LAHQXWPERBFVDH-UHFFFAOYSA-N 478.480 4.590 30 40 JJEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c1 3355352 RCZUBLUPABYWHS-UHFFFAOYSA-N 459.502 4.561 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Oc2ccccc2)c1 3631390 FFDBPDWHVJDZLB-LZGLPUDESA-N 475.541 4.655 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccccc2)nc1C 6195080 AQLGXKSULZXDBT-HXUWFJFHSA-N 492.553 4.728 30 40 JJEB CC/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1ccccc1I 12603953 PBRRTSMPEJMTJD-ZBJYABMISA-N 451.308 4.763 30 40 JJEB COc1ccc(/C=C/C(=O)/N=C2\N=C3C=CC(Br)=CN3Cc3ccccc32)cc1OC 13302430 NXZOIEWXLWQLJY-ARQDXTDBSA-N 478.346 4.711 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(Cl)cc1 20266833 FOHHVQKXOXVLLL-BXKMTCNYSA-N 483.008 4.974 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1C 107633594 JWFXBZZVKXYNQE-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB Cc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3F)C(=O)N2C[C@H]2CCCO2)c(C)c1 112361999 GFVNNKVDKGHHJW-ZQDGMFDBSA-N 473.545 4.721 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)s1 224833134 RTVQIIFSFMQDGE-UHFFFAOYSA-N 481.024 4.831 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCC#N)c(Cl)c1 408795106 KZACCBXGIUIPPH-SFHVURJKSA-N 455.297 4.637 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OCCC 409070878 HFMCVKQFPPYRKY-XDHOZWIPSA-N 468.937 4.841 30 40 JJEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O 409308372 XBNQMFVAJISSIH-UHFFFAOYSA-N 470.441 4.704 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1C 409317958 SWESQGRXGMEFLN-INIZCTEOSA-N 483.410 4.700 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2ccccc2Cl)c([N+](=O)[O-])c1 409366930 XQZXDZMSEOAZAX-UHFFFAOYSA-N 485.283 4.778 30 40 JJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3c[nH]c4ccc(F)cc34)C[C@H]1C)C2=O 604404861 HHUQVJLCSKASJW-SRGMZFCMSA-N 498.938 4.617 30 40 JJEB biogenic C[C@H](CC1=C2C(=O)[C@]3(C)C4=C(C(=O)C[C@]3(C)[C@@H]2[C@H](C)C1)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]4O)C(=O)O 1534691091 RXXLEERYOPRFGQ-LPIVBISESA-N 496.644 4.691 30 40 JJEB COc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2ccccc2c1=O 2621287 VTSAUIHDTZEEOJ-UHFFFAOYSA-N 488.544 4.572 30 40 JJEB C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)Nc3cc(OC)c(OC)c(OC)c3)c(C)c12 8764616 JSMWPMUQHGKFJL-UHFFFAOYSA-N 467.518 4.572 30 40 JJEB biogenic C=CCNC(=O)CSc1nnc(-c2cc(Cl)ccc2OC)n1-c1ccc(OC)c(Cl)c1 9130830 RJTIOXVZRYQRGF-UHFFFAOYSA-N 479.389 4.653 30 40 JJEB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)COc1ccc(C#N)cc1OC 9613669 LSPQHWJYVJIKHG-UHFFFAOYSA-N 454.479 4.629 30 40 JJEB C=CCn1c(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)nnc1-c1cccnc1 9834248 JDHNJXKATRWANC-UHFFFAOYSA-N 476.631 4.634 30 40 JJEB CN/C(=N/c1c(C(O)(C(F)(F)F)C(F)(F)F)c(C)nn1-c1ccccc1)c1ccc(F)cc1 12559758 KKFNNWUORKHXHT-UHFFFAOYSA-N 474.380 4.930 30 40 JJEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 13879722 OWLAKZWQMRRQTL-UHFFFAOYSA-N 487.969 4.952 30 40 JJEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C/c2ccc(OC)c(OC)c2OC)C1=O 14008882 WQSUIYGGCRKNEB-SFQUDFHCSA-N 475.950 4.909 30 40 JJEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccc2)c1 14117274 TVQCZKFBRLSROV-UHFFFAOYSA-N 470.978 4.660 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(Cl)cc2Cl)cc1OC 18199032 VABMPXADTUEXRI-LAJNKCICSA-N 486.359 4.600 30 40 JJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 20029199 BHTOGBOFJKDHMV-AREMUKBSSA-N 492.616 4.508 30 40 JJEB O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl 32635052 WDEUQBWPVSCXHV-MKKJUKBOSA-N 461.436 4.565 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1 102436532 ZZUITCGKXQTEJI-ZHHPLPSFSA-N 451.563 4.759 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102505873 VKBMLUKBKVEGGW-ZHHPLPSFSA-N 474.469 4.628 30 40 JJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)ccc1OCc1ccccc1 102876893 JNOZUXKAQMAEHQ-UUALVTFQSA-N 484.596 4.947 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OCC)c1OCC 409072126 IIKDGCXYKLPCGM-XDHOZWIPSA-N 468.937 4.841 30 40 JJEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCc1ccccc1F 409087490 YZIKLHPBWWVBOU-FYJGNVAPSA-N 454.523 4.638 30 40 JJEB O=C(Oc1ccccc1C=Nn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O)c1ccco1 409144788 GRDBAUCKLFALKZ-UHFFFAOYSA-N 480.436 4.666 30 40 JJEB CCN1C(=O)/C(=C\c2cc(Br)cc(OC)c2O)S/C1=N/c1ccc(OC)cc1 409237443 ISWLSBBECWIMBE-OPZVMXLVSA-N 463.353 4.796 30 40 JJEB C=CCOc1c(Br)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409239999 IXMCSMJSORFYSS-MHWRWJLKSA-N 463.715 4.773 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409348775 PFXQBCCFPVRIFQ-CQSZACIVSA-N 490.416 4.993 30 40 JJEB CCCCCCCCC[N@@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@@H]3[C@H]5O)[C@@H](CC)[C@H]2O 504316761 HULQLTYDKCDRDQ-ZXZODZGVSA-N 453.691 4.820 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C(=O)[C@@]2(NC(=O)c1ccccc1F)C(F)(F)F 2195626 YQLNWAGRLAXQAE-RUZDIDTESA-N 488.481 4.585 30 40 JJEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1OC(C)=O 2772755 CCJYYSKCUKAVOZ-UHFFFAOYSA-N 475.335 4.901 30 40 JJEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1 8881697 HXINLWKFHJIYQT-HSZRJFAPSA-N 453.589 4.800 30 40 JJEB N#CCCn1cc([C@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c(-c2ccc(Cl)cc2)n1 9157532 ZYQBVULXZMYWSN-CYFREDJKSA-N 461.953 4.863 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 9312269 XZQOCXBBFZTTTE-FYSMJZIKSA-N 470.481 4.697 30 40 JJEB COc1ccccc1-n1c(C)c(C)c2c1ncn1nc(CO/N=C/c3ccc(Cl)cc3)nc21 9411022 OTYKTZNNKCQPGP-KKMKTNMSSA-N 460.925 4.898 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccn1)[C@H]2c1ccco1 9483410 WFWWOWDELWMLDM-SANMLTNESA-N 456.546 4.607 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(CC1(C)C)Nc1ccc3ncccc3c1[C@H]2c1ccc2c(c1)OCO2 12402407 YVHOLQZICOWOJO-ZJSXRUAMSA-N 456.498 4.563 30 40 JJEB C=CCn1c(C)cc(C(=O)CN2C(=O)N[C@@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)c1C 13115749 GUIOJCVGMQQWEA-NDEPHWFRSA-N 455.558 4.586 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20193534 JYTGYOVZDFLFGW-VWLOTQADSA-N 478.589 4.570 30 40 JJEB C=CCN(C(=O)COc1ccc(Cl)cc1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 21838382 VWMFXROJGRKBEM-UHFFFAOYSA-N 477.007 4.773 30 40 JJEB CCOc1ccc(CN(C)C/C(O)=N/c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC 23936409 WKJFPDQOIIWLTM-UHFFFAOYSA-N 456.524 4.846 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2F)c(C)c1 24081151 KLOZKTBPZIZFGG-XMMPIXPASA-N 466.553 4.619 30 40 JJEB O=C(Oc1ccc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)c1ccccc1 33395451 LCJFRKGWIYONOV-RRAHZORUSA-N 485.592 4.517 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 102797455 IIRVOBNAGRVXDB-HVESIFNPSA-N 476.341 4.788 30 40 JJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1 102886392 NVFOSQUEYKLOEP-MOBKVPTQSA-N 456.970 4.501 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Br)cc1 408702376 ANBJIPYRFCYQHD-SFHVURJKSA-N 464.381 4.904 30 40 JJEB COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)S1 408721024 IFUWRZQKLVCRBY-NDENLUEZSA-N 451.460 4.764 30 40 JJEB C#CCOc1c(/C=C2\SC(=Nc3cccc(C)c3)NC2=O)cc(Br)cc1OC 408823325 NTULNQIUBSKAOR-WQRHYEAKSA-N 457.349 4.670 30 40 JJEB C#CCOc1c(I)cc(/C=C2\C(=O)N(CC)c3ccccc32)cc1OCC 409111873 DNOKNMUPNGJCJF-ATVHPVEESA-N 473.310 4.609 30 40 JJEB C=CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OCC 409116019 KZNQGYRWLKVLEH-VCHYOVAHSA-N 475.314 4.645 30 40 JJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OC(C)=O 409404559 PZFKWYFBGVDGBG-UHFFFAOYSA-N 461.905 4.923 30 40 JJEB CCOC(=O)[C@H]1C(=O)C=C(Nc2sc3c(c2C#N)CCCC3)C[C@H]1c1cccc(OC)c1 1080035 IYXTTZOYQDXORX-WMZHIEFXSA-N 450.560 4.739 30 40 JJEB C=CCOc1cc(Br)c(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 8396542 XQVOUIJKNADRIT-LZYBPNLTSA-N 463.715 4.773 30 40 JJEB COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCc1ccccc1C#N 9234235 DEZBGIDJLZUNPL-IPPBACCNSA-N 470.554 4.678 30 40 JJEB COc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc1OC 12529137 HJLMAFIAHCNQMI-YDZHTSKRSA-N 490.925 4.512 30 40 JJEB COc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc1 12562591 JUSBBWRNGBRXDV-LPYMAVHISA-N 460.899 4.504 30 40 JJEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nn32)cc(OC)c1OC 16943511 WHLOBTHQGGXRDF-QFIPXVFZSA-N 496.564 4.757 30 40 JJEB COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 20322498 CLBJMXQBANXGIU-XAXKJMDRSA-N 491.559 4.918 30 40 JJEB C=CCc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)cc(OC)c1OCC(=O)O 59247888 OMZPBMMEWXZESH-ODLFYWEKSA-N 472.950 4.741 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1 100302396 OWAYPNQIKOPQFI-YVQMLEIFSA-N 467.352 4.959 30 40 JJEB O=C1/C(=N/Nc2ccc(I)cc2)C(c2ccccc2)=NN1c1ccccc1 101474263 INCINTGGWNJVMY-HIXSDJFHSA-N 466.282 4.510 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OC)cc2)cc1 102883303 LQMKADXBWIQNCA-MRJHHRETSA-N 464.543 4.794 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1C 102929115 YNCSEFXCJZBXQX-MOBKVPTQSA-N 493.357 4.783 30 40 JJEB O=C1/C(=N\NC(=S)Nc2ccccc2)c2cc(Br)ccc2N1Cc1ccccc1 102975457 XOILOBJJCUEPJP-QQTULTPQSA-N 465.376 4.687 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)c1 408614951 KCTSCTYYUXRFCQ-UHFFFAOYSA-N 486.977 4.747 30 40 JJEB O=C1/C(=C/c2ccc(N3CCOCC3)cc2)SC(=Nc2ccccc2)N1Cc1cccnc1 409107288 QQGHKFZXZRVEAK-AIMMPNMZSA-N 456.571 4.722 30 40 JJEB C#CCOc1c(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 1531291486 PXWPAPNBMNKSRN-CAUYNWHBSA-N 468.351 4.575 30 40 JJEB Cc1cccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)S2)c1C 2156245 NNUAYYXNUOHYOF-UUYOSTAYSA-N 489.553 4.999 30 40 JJEB CCOc1ccc(/C=C(\C(=O)c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1OC 5618633 CLIZAAUVHUOARP-JJIBRWJFSA-N 452.528 4.800 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)nc1C 6144016 CBVMZNNWISXLHX-HXUWFJFHSA-N 474.538 4.886 30 40 JJEB CCCCOc1cc(/C=C2\S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(CC)C2=O)ccc1OC 8763622 TUZWXFMYBFOXNR-VLYZUMCXSA-N 492.594 4.694 30 40 JJEB CN1C(=O)/C(=C\c2ccc(Br)cc2)S/C1=N\c1ccc(N2CCOCC2)cc1 9310825 HKBJONATVJWEJU-ZIGJTDFESA-N 458.381 4.520 30 40 JJEB Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)cc1 9588736 XQBMNFCMHHDJCQ-UHFFFAOYSA-N 460.917 4.983 30 40 JJEB C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)NCCc1c[nH]c2ccc(OC)cc12 12296441 FOASLRBBVCERHH-UHFFFAOYSA-N 474.557 4.838 30 40 JJEB biogenic C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 13346840 KDDMGBGHIMIKQC-UHFFFAOYSA-N 480.590 4.904 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 14133387 ALVKGZYQTIJHRT-UHFFFAOYSA-N 467.551 4.553 30 40 JJEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/NS(=O)(=O)c3ccc4ccccc4c3)o2)c(Cl)c1 16157886 QZIYJJLUYLFTMX-YDZHTSKRSA-N 455.879 4.974 30 40 JJEB COc1ccc(/C=C/C(=O)Oc2ccc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1 16699720 OLBONOUSRCHUQU-AVRDFADOSA-N 467.525 4.862 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 16734376 YISSJWFLJPGWFM-XMMPIXPASA-N 475.497 4.640 30 40 JJEB COc1ccc(Nc2nc(N/N=C\c3ccc([N+](=O)[O-])cc3)nc(Nc3ccccc3)n2)cc1 30072259 AHWYJJHTMGJFPG-IWIPYMOSSA-N 456.466 4.722 30 40 JJEB COc1cccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc32)c1 32984506 BPQCYHFSYRCGNB-UHFFFAOYSA-N 469.490 4.501 30 40 JJEB N#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1Br 59136040 LPVNXLWNZBCHMN-YRNVUSSQSA-N 494.729 4.816 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 102533843 SALWAXGMNGMGTO-SBXHHDGASA-N 459.498 4.556 30 40 JJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3cccc(OC)c3)sc2c1 102866243 JZPYHWNIZJQFFB-MRJHHRETSA-N 476.510 4.923 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)ccc1O[C@@H](C)C(=O)O 252628245 SLOXYCFIBLYCLA-QVGKBEGQSA-N 478.526 4.944 30 40 JJEB COc1ccc(C)cc1/N=C/c1ccc(CNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)o1 408768160 UJMWCQZRQPBGNG-OPEKNORGSA-N 460.317 4.909 30 40 JJEB C=CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(C(=O)OC)cc2)NC1=O 408816953 KIRGDFFVWOVONR-PDGQHHTCSA-N 473.348 4.692 30 40 JJEB NC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1 408961532 CSSHDDPFGVBWIS-UWTHTANNSA-N 496.592 4.879 30 40 JJEB COC(=O)[C@@H](C)n1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 409400990 BMDUFQLSDCRLMT-GOSISDBHSA-N 450.498 4.634 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1ccccc1Cl 1529314909 FXJDEFUSSKAETA-HZENBCNYSA-N 476.960 4.705 30 40 JJEB COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc23)cc1 2253822 YPPYLXDTYVPKCG-WCMJOSRZSA-N 498.974 4.683 30 40 JJEB CCOC(=O)[C@](NC(=O)Nc1cccc(C(F)(F)F)c1)(Oc1ccc(F)cc1)C(F)(F)F 2311397 VVNWJKAORULHFW-KRWDZBQOSA-N 468.325 4.867 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC 8400545 DYGMHQIOPVOCKJ-JUPUPRTNSA-N 456.951 4.611 30 40 JJEB Cc1nc(-c2cccc(NC(=O)c3ccc(CNS(=O)(=O)c4ccccc4C#N)cc3)c2)cs1 8723945 TYFAHJABSNVJDC-UHFFFAOYSA-N 488.594 4.721 30 40 JJEB O=C1CCCC2=C1[C@H](c1cccnc1)c1c([nH]c(SCc3ccccc3Cl)nc1=O)N2 9781021 RPEYIQSDTWEGHX-SFHVURJKSA-N 450.951 4.675 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC 13567237 GZXDBKBDIWBKJJ-IVCQMTBJSA-N 459.546 4.508 30 40 JJEB COc1ccc(CN2CCN(C(=O)c3ccccc3Sc3ccccc3C#N)CC2)cc1F 14137638 IXPOGKOUWHXQLK-UHFFFAOYSA-N 461.562 4.815 30 40 JJEB C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C 84730381 FFMVHFPLIIYYNC-QXIFDOFRSA-N 486.693 4.953 30 40 JJEB biogenic,in-vitro CCCCCN1C(=O)[C@@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1ccccc1OC 96839741 KCFUVTSWPRFUMZ-SIHNDCSESA-N 485.606 4.863 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Br)c1OCc1ccccc1 100181741 AFTJQLPUITVNHR-LYGZAUHZSA-N 495.373 4.568 30 40 JJEB Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OCc3ccc(Br)cc3)c2)cc1 408924657 NLGGALQYAIUDLA-OEAKJJBVSA-N 459.365 4.649 30 40 JJEB C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccccc4OCC)C3=O)c2C)cc1 409241569 OMVWLRRXFROZPA-HAVVHWLPSA-N 485.540 4.724 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1ccccc1 409287581 WWSBGWRSGOMLFW-UHFFFAOYSA-N 491.389 4.995 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(N2CCCC2)cc1OC 409319984 AKWYGQYXEOLQCW-UHFFFAOYSA-N 499.409 4.611 30 40 JJEB C=CCOc1ccccc1/C=C1\N=C(c2cc(I)ccc2Cl)OC1=O 2081147 ZAYJXQPSGRLKMT-YBEGLDIGSA-N 465.674 4.854 30 40 JJEB CCc1ccccc1NC(=O)CSc1nc(C)c(C(=O)OCCOC)c(-c2ccco2)c1C#N 2232473 CMAMWXSJAJEVMG-UHFFFAOYSA-N 479.558 4.618 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Br)c1OCC 8437420 ZYPQSQONEYKDDM-HXUWFJFHSA-N 498.373 4.988 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9292671 DHOGDKJYUDMSDI-QYBDOPJKSA-N 469.537 4.840 30 40 JJEB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)OC(=O)c1cc(C2CC2)nc(SC)c1C#N 12576097 KWFNVBCFXVNHON-GFCCVEGCSA-N 459.955 4.707 30 40 JJEB CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1c(C)c(C#N)c2nc3ccccc3n2c1O 16249433 ZOYYPOVRAFZILQ-WOJGMQOQSA-N 486.329 4.942 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 20219449 IWHIWQYAIIEKID-VWLOTQADSA-N 478.589 4.569 30 40 JJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 101293926 FUBLXGITWIZRCO-JBCNATCCSA-N 450.878 4.828 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Br)c2)cc1 102801444 UTUVGPLTVWZELG-SELCWUDQSA-N 485.359 4.931 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 108083384 FWNPFMGUHLMMGW-OALUTQOASA-N 458.628 4.537 30 40 JJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccccc1 408750590 PDIIDMYVHBLWOJ-KSEXSDGBSA-N 457.284 4.786 30 40 JJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(I)c(OC)c(OC)c3)S2)cc1 408760060 QTNPYQYCOHVTEX-BOPFTXTBSA-N 494.354 4.762 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OC)c1OCc1ccccc1 409076224 ZYVABMSAAUDQRB-YIRPMMGJSA-N 467.543 4.601 30 40 JJEB N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)o2)cc1 409243037 URSUTCCVPDVNBF-WOJGMQOQSA-N 467.428 4.668 30 40 JJEB COc1cccc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)c1O[C@H](C)C(=O)O 409248987 RVHZDHZJZARVQN-NUEDXCKTSA-N 467.330 4.746 30 40 JJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)O)ccc2ccccc12 409290619 MODREKIBAZFOQV-UHFFFAOYSA-N 494.345 4.781 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1 409361691 RCVAKFUGYYNCJQ-UHFFFAOYSA-N 485.283 4.778 30 40 JJEB Cc1ccc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1 2628461 FYXJCWQKNXAFBH-UHFFFAOYSA-N 468.582 4.792 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 6196401 ZRBCJVFBJNSUPM-BCHFMIIMSA-N 477.557 4.637 30 40 JJEB CCOc1ccc(NC(=O)CC/C(O)=N/c2cc(OC)c(NC(=O)c3ccco3)cc2OC)cc1 6601129 YJAIYWMFPAILCK-UHFFFAOYSA-N 481.505 4.955 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 9066730 WLZYBZFBLFPJQA-SBXHHDGASA-N 464.606 4.756 30 40 JJEB C=CCn1c(SCCOc2ccc(Br)cc2)nnc1[C@H]1COc2ccccc2O1 9464797 KPVRGEDNPFMTAY-LJQANCHMSA-N 474.380 4.910 30 40 JJEB COc1cc(OC)c([C@@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1OC 9486601 UTQFPUUAAXRLTA-OWJWWREXSA-N 462.502 4.673 30 40 JJEB CCOc1ccc(NC(=O)c2ccc(NCC(=O)Nc3sc4c(c3C#N)CCC4)cc2)cc1 12796217 CDSZOIQNILLHLO-UHFFFAOYSA-N 460.559 4.810 30 40 JJEB C[C@@H]1CCc2c(sc(NC(=O)Cn3cnc4scc(-c5ccc(F)cc5)c4c3=O)c2C#N)C1 13038521 IJDWGMDPFWPTRT-CYBMUJFWSA-N 478.574 4.961 30 40 JJEB N#Cc1cccc(NC(=O)CSc2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3o2)c1 32741657 BITGHWTYIGEFSF-UHFFFAOYSA-N 498.973 4.884 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102492235 SNYCTFLCDXGFOQ-IUKMQXEJSA-N 489.572 4.583 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1 102857323 JSNDXZYJFZHJPK-MOBKVPTQSA-N 456.970 4.502 30 40 JJEB O=C(COc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1Cl)Nc1ccc(F)cc1 408595369 WLVLTARPEDZXSL-BRJLIKDPSA-N 457.845 4.956 30 40 JJEB C=CCc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(OC)c1OCC 409071754 IBJYSVHXKAPKFO-UHFFFAOYSA-N 479.573 4.711 30 40 JJEB N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)oc(-c2ccco2)c1-c1ccco1 3276783 KGKHCQISHDCCBB-UHFFFAOYSA-N 477.498 4.708 30 40 JJEB C[C@H](Oc1ccc(Br)cc1Br)C(=O)N(CCC#N)c1ccccc1 3376667 HYMUMOLYXNGHTP-ZDUSSCGKSA-N 452.146 4.926 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nnc1-c1ccc(Br)cc1 3399574 RJXOVFNSBFGTPR-AWEZNQCLSA-N 468.380 4.885 30 40 JJEB Oc1ccc2ccccc2c1/C=N/Nc1nc(Nc2cccc3ccccc23)nc(N2CCOCC2)n1 8427508 DGQIIIPFMDPDQI-RDRPBHBLSA-N 491.555 4.910 30 40 JJEB O=C1/C(=C/c2ccccc2Br)Oc2cc(OS(=O)(=O)c3ccccc3)ccc21 8990189 HHTGUKSDNSPSCK-NDENLUEZSA-N 457.301 4.833 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)n(C[C@H]2CCCO2)c1C 9499670 HQSCKCNCOAALBZ-QGZVFWFLSA-N 482.635 4.541 30 40 JJEB CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccc(F)cc3)o2)cc1 12421317 AJZVOKFXBOYLDG-UHFFFAOYSA-N 476.533 4.785 30 40 JJEB COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)cc1 12645322 UDCGRBKWGLEJDQ-JOCHJYFZSA-N 478.618 4.656 30 40 JJEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(OCC)cc1 13842018 ZSYSQZXPIJSWIP-UHFFFAOYSA-N 458.971 4.826 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccco3)c2c1 15920439 RIOLPLMINKXUSA-QHCPKHFHSA-N 460.461 4.730 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2C(F)(F)F)cc1OC 18198476 MGNBNGPYYGNGGY-RCDICMHDSA-N 470.451 4.730 30 40 JJEB CC(C)Cc1nc(N2CCN(C(=S)Nc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 19418285 PXGHHKRXYPZQAN-UHFFFAOYSA-N 463.651 4.522 30 40 JJEB COc1cc(OC)c(N/C=C2\C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc1Cl 20558913 YLFDNOAUVKTQTJ-OEAKJJBVSA-N 484.961 4.843 30 40 JJEB N#Cc1c(SCC(=O)NC[C@@H]2CCCO2)nc2c(c1-c1ccco1)CC/C2=C\c1ccco1 31848309 PBYICUZJRLNFGV-QIPRVMPFSA-N 461.543 4.680 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)[C@H]1c1ccco1 33813175 GAVBWDGHQVMDJA-HXUWFJFHSA-N 465.575 4.632 30 40 JJEB COc1cc(C(=O)/C(=C/c2cnn(-c3ccccc3)n2)c2nc3ccccc3[nH]2)cc(OC)c1OC 49551944 ZCUBJPYDPQFZHN-HKWRFOASSA-N 481.512 4.593 30 40 JJEB O=C1/C(=N/Nc2ccc([N+](=O)[O-])cc2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 100507737 OQWWOJZIHZMJSQ-HPNDGRJYSA-N 468.498 4.937 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102926190 VFUSSJHZUFXKOR-LFVOPCPISA-N 493.522 4.901 30 40 JJEB COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)c1 103990946 QXNXFKCPYBKJRF-XCSSDTEYSA-N 469.537 4.683 30 40 JJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)ccc1O 103998423 CFBCXNWQPIYRQQ-NSOCNUKWSA-N 499.563 4.779 30 40 JJEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)N1CCc2ccccc21 408595266 LTCBFFXAKWGSJL-UHFFFAOYSA-N 456.571 4.878 30 40 JJEB CC(=O)Nc1ccccc1Sc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1[N+](=O)[O-] 409116133 OKZXPQGBUSSIIO-WSDLNYQXSA-N 496.461 4.967 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(Br)cc1OC 824758 GKOHMXPVUVCXIR-FQEVSTJZSA-N 478.383 4.633 30 40 JJEB N#Cc1c(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)sc2c1CCCC2 950773 NFZXSEVKTCEXCK-MRXNPFEDSA-N 451.495 4.959 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(N(C)C)cc2)cc1OC 1104760 IVEBDGXXLGCPOJ-DEOSSOPVSA-N 492.597 4.652 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2scc(-c3ccc(C)o3)c2c1=O 2886846 JTUIHVNNUYTDJI-UHFFFAOYSA-N 495.582 4.714 30 40 JJEB O=[N+]([O-])c1cc(Br)cc(/C=N\n2cnnc2)c1OCc1ccc(Cl)cc1Cl 3663816 CUNYSMXNIZAMNB-HCDFXORVSA-N 471.098 4.717 30 40 JJEB C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3c[nH]c4ccc(F)cc34)c(=O)oc2c1 9186333 MZUZQIFDMOOWJI-UHFFFAOYSA-N 462.521 4.968 30 40 JJEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 9272952 GGMBCJLEYIQFCH-IEBWSBKVSA-N 476.754 4.860 30 40 JJEB O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(Cc2cccs2)C1=O)Nc1ccc(C(=O)O)cc1 9851023 WNZQMZJMWDFTFV-HGFVNXKRSA-N 483.546 4.746 30 40 JJEB Cc1c(C#N)c(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)n(C2CCCC2)c1C 12475474 SHBWLACXJOKPGH-UHFFFAOYSA-N 487.482 4.642 30 40 JJEB C=CCn1c(S[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1[C@H]1COc2ccccc2O1 13117385 QGOUDZIQDOYRGU-RHSMWYFYSA-N 481.603 4.745 30 40 JJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)c2C#N)C1 14271547 TXHORONXKCIQFY-CQSZACIVSA-N 455.605 4.669 30 40 JJEB Oc1c(Br)cc(Br)cc1/C=N\NC(=S)NC12CC3CC(CC(C3)C1)C2 16919530 NRRLBBFAIXNONM-NKVSQWTQSA-N 487.261 4.684 30 40 JJEB C=CCn1c(Cc2csc(NC(=O)c3csc(COc4ccc(F)cc4)n3)n2)n[nH]c1=S 23041953 CWTLBDJXLFDDEX-UHFFFAOYSA-N 488.595 4.601 30 40 JJEB COc1ccc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc32)cc1OC 32984342 NVMQPWNWNCKALJ-UHFFFAOYSA-N 453.491 4.801 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OCC)cc2)cc1 102860821 LRVVKHCXFIHJHK-NPJIAGGLSA-N 489.572 4.583 30 40 JJEB C=C[C@]1(C)C[C@H](OC(=O)CSCCN(CC)CC)[C@@]2(C)CCC[C@@]3(CCC(=O)[C@H]23)[C@@H](C)[C@H]1O 257173379 LQNCUJUDACWLRV-SJLDLDBQSA-N 479.727 4.722 30 40 JJEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O 408535816 WWPDJHCZVFHQCU-PDGQHHTCSA-N 473.348 4.689 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1OCCC 409070458 XVWOLFZQAKPTPG-DEDYPNTBSA-N 468.937 4.922 30 40 JJEB Oc1c(I)cc(Br)cc1/C=N\Nc1ccc(C(F)(F)F)cn1 409094009 CNKHOVQGNDHOMG-SDPNRITHSA-N 486.029 4.619 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 409303024 GKKIXOSTMJBPDU-UHFFFAOYSA-N 467.279 4.772 30 40 JJEB CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCc2cccc3ccccc23)c1 409403984 BHEUYIAPGQZYOT-LQBPYSJUSA-N 465.553 4.626 30 40 JJEB COc1cccc(/C=N/n2c(N)c(C(=O)Nc3cccc(C)c3)c3nc4ccccc4nc32)c1 2396361 IHILQDABJCORHX-RWPZCVJISA-N 450.502 4.618 30 40 JJEB CCc1c(C#N)c(SCC(=O)Nc2nc(-c3ccccc3)ns2)nc2c1C(=O)CC(C)(C)C2 3672712 VZKRUJSTBCBYRE-UHFFFAOYSA-N 477.615 4.920 30 40 JJEB CCOC(=O)C(Sc1nc(-c2ccccc2)cc(-c2ccc(OC)cc2)c1C#N)C(=O)OCC 6089263 BVVLQCXACKFTCG-UHFFFAOYSA-N 476.554 4.883 30 40 JJEB COCCN1C(=O)/C(=C/c2ccc(OC)c(I)c2)S/C1=N\c1ccccc1 8400616 VSMFVEOAKLQBDC-GTFONSFASA-N 494.354 4.550 30 40 JJEB CC1(C)CS/C(=N/Cc2ccccc2)N1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 14358885 WCIVNFMWQXNZPJ-IMVLJIQESA-N 490.606 4.588 30 40 JJEB C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1ccc(Br)cc1 21927484 DODFKRKPTNZKBD-UHFFFAOYSA-N 457.397 4.611 30 40 JJEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)cc1 59427383 MWSVKNFGTUXJDD-YDZHTSKRSA-N 451.439 4.533 30 40 JJEB CCCCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OCC)cc2)n(C)c1=O 97954637 VMKTUQXJICMWTB-HXUWFJFHSA-N 481.641 4.834 30 40 JJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1cccc(F)c1 408750977 UWDMZQCPEOMRMK-VROXFSQNSA-N 475.274 4.925 30 40 JJEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 408755817 WIVZOYFRRKWSPM-ZMOGYAJESA-N 463.342 4.833 30 40 JJEB C=CCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 408930719 BBWDBDNXPNATAF-YVLHZVERSA-N 477.742 4.769 30 40 JJEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)c1 408967853 SKOVWSSQEHSMHO-YDZHTSKRSA-N 451.439 4.533 30 40 JJEB C=CCOc1c(Cl)cc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OC 409119924 UNEWFRJZXPYYQO-FQEVSTJZSA-N 469.921 4.979 30 40 JJEB C=CCOc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409281315 KVQCRMIXHNKQIT-UHFFFAOYSA-N 476.758 4.830 30 40 JJEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(O)ccc1[N+](=O)[O-] 409318463 WQMDWGTUYIITFN-UHFFFAOYSA-N 471.311 4.703 30 40 JJEB Cc1cccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)c1 887855 AJISMQLBPBAPNE-UHFFFAOYSA-N 455.543 4.757 30 40 JJEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc([N+](=O)[O-])c1 1434625 QICOLYFRIZTQQN-BVZFJXPGSA-N 476.529 4.917 30 40 JJEB CCOC(=O)[C@@](NC(=O)c1c(F)cccc1F)(Nc1ccc(C(F)(F)F)cc1)C(F)(F)F 3103259 DKFOLVNYULJZIM-KRWDZBQOSA-N 470.316 4.647 30 40 JJEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)OCC(=O)c1ccc(O)cc1O 8777594 UTZMXCCREGDYIF-UHFFFAOYSA-N 494.472 4.630 30 40 JJEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 18128281 QTHRWCUXPOLNOQ-NRFANRHFSA-N 452.898 4.558 30 40 JJEB C[C@@H](Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(Br)cc1 28616615 IQLKZTQJKFBJOW-LLVKDONJSA-N 489.782 4.844 30 40 JJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1nc(O)c2oc3ccccc3c2n1 32741586 DCZFGZNHBDBFFG-UHFFFAOYSA-N 475.530 4.739 30 40 JJEB COC(=O)CC[C@H](C)[C@@H]1CC[C@]23O[C@]24CC[C@H]2C[C@@H](OC(=O)OC)CC[C@]2(C)[C@@H]4CC(=O)[C@]13C 36370149 JQFSLGMRUMUBID-GKBJOYOYSA-N 476.610 4.841 30 40 JJEB COc1ccc(-n2c(C)c(C)c3c2ncn2nc(CO/N=C\c4ccccc4Cl)nc32)cc1 95101267 MHOCFVDBPPZOTD-PPDIBHTLSA-N 460.925 4.898 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C)o1 102733785 UYUNYWGASNUDQE-SBXHHDGASA-N 461.514 4.544 30 40 JJEB CNCc1cc(C)nc(Sc2nc3ccc(NC(=O)[C@@H]4CCCC[C@H]4C(=O)O)cc3s2)c1C#N 408750155 KXQNOLAVCZWCRM-IAGOWNOFSA-N 495.630 4.572 30 40 JJEB C=CCc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc(OC)c1O 408905664 BZQXXOGBXAYONE-KRYARFEHSA-N 452.532 4.540 30 40 JJEB CN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)SC1=Nc1ccc2c(c1)OCO2 408960540 MOMGLSOZBVNMMW-GIZWEAKWSA-N 488.521 4.926 30 40 JJEB C=CCc1cc(/C=C2\C(=O)N(CCC)C(=S)N(c3ccccc3)C2=O)cc(OCC)c1OC 409016936 BQQOVSJDLJVHMH-LTGZKZEYSA-N 464.587 4.776 30 40 JJEB COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc(Cl)cc1 409402449 FGMTYCBNZIHADU-LATRNWQMSA-N 471.340 4.722 30 40 JJEB COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(OC)c2)C4=O)cc1 604405023 UHRROMBSWIHXOS-VFOSSOBBSA-N 458.466 4.770 30 40 JJEB biogenic Cc1cc(NCc2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)n2c(nc3ccccc32)c1C#N 1612313922 NXDIYNOORKZETI-UHFFFAOYSA-N 458.465 4.702 30 40 JJEB CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(C#N)cc2)n2nc(-c3cccs3)nc2N1 645516 JQCNBAONEJGGNM-OAQYLSRUSA-N 456.506 4.945 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)c1 1451147 QTUHUHXIBKQTNN-IBGZPJMESA-N 469.291 4.537 30 40 JJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ncc(C)s2)c1 3555923 CVOUSCBVCMXPAC-UHFFFAOYSA-N 477.995 4.747 30 40 JJEB O=S(=O)(/N=C(/Nc1ccc(I)cc1)c1ccccc1)c1cccs1 6250887 CJRVJORPIPVMBW-UHFFFAOYSA-N 468.341 4.600 30 40 JJEB CCCCOc1cc(/C=C2\S/C(=N/S(=O)(=O)c3ccccc3)N(CC)C2=O)ccc1OC 8951628 VRINLVAXUZQAOU-RDHMHZQQSA-N 474.604 4.555 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 9292597 XCFITRNXDWEDBL-WXTAPIANSA-N 484.552 4.972 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9991776 AWUSPPRCAOPRLC-RUZDIDTESA-N 470.525 4.824 30 40 JJEB N#Cc1c(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccco4)[C@@H]3C2=O)sc2c1CCCC2 12017524 PEKOAXRGSBGSSR-ACRUOGEOSA-N 479.945 4.796 30 40 JJEB COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3ccc(C(C)=O)cc3)cc2)cc1 15856144 JOYXAJKTLPAWIA-FOCLMDBBSA-N 450.516 4.507 30 40 JJEB COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 16249085 OOOFREPIXYVONE-JVWAILMASA-N 472.501 4.731 30 40 JJEB CCSc1nnc(C)n1/N=C(\S)NC(=O)/C=C/c1ccc(-c2ccc(C)c(Cl)c2)o1 22569624 XZNHSEFBVIJBLW-CSKARUKUSA-N 462.000 4.799 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@H]3c3cccnc3)c2c1 35164107 OAFCLSWVFJNFGX-VSOVPVGVSA-N 479.536 4.792 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc3ccccc23)cc1 102710406 PCPOMTYOHYBPCO-JBCNATCCSA-N 457.511 4.635 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3cccc(Cl)c3)ccc2O1 102883942 FDBASZOBIIAXHK-JEFHYQBXSA-N 460.917 4.680 30 40 JJEB C/C=C/C1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)C(=O)C2=CN1CCCC(=O)O 253393484 BTOAVXHUFAVBMQ-YRBNVPFCSA-N 467.562 4.562 30 40 JJEB biogenic,in-vitro C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Br 408769458 VLRFSZTYUGDQIA-CXUHLZMHSA-N 489.753 4.951 30 40 JJEB C[C@H](Oc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1)C(=O)O 409317483 UIPQIXGGLOZBKY-HNNXBMFYSA-N 498.377 4.941 30 40 JJEB C#CCOc1cc(N(C)C)ccc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409321842 JVOOOINLXCBUGQ-MRXNPFEDSA-N 481.394 4.633 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc1OCC 409347102 LWCVLMGQVVZMNM-HYARGMPZSA-N 466.559 4.942 30 40 JJEB COc1ccc(-n2nc3cc(C)c(/N=C/c4c(C)c(C#N)c5[nH]c6ccccc6n5c4=O)cc3n2)cc1 1505840528 LFWJUODIGJYDPG-FJEPWZHXSA-N 487.523 4.762 30 40 JJEB CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 714597 ZPKAXNDUBVUFAF-JOCHJYFZSA-N 464.537 4.815 30 40 JJEB N#Cc1c(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)sc2c1CCCCC2 3419517 KPHOEPICCNGREG-UHFFFAOYSA-N 454.555 4.899 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C 9380363 VTAFDGPKXSCERV-QHCPKHFHSA-N 482.533 4.697 30 40 JJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 13845586 BCYPHVWGOFQUNF-UHFFFAOYSA-N 452.580 4.906 30 40 JJEB Cc1nn(CC(=O)c2cc(C)n(C(c3ccccc3)c3ccccc3)c2C)c(=O)c(C#N)c1C 14248776 IWBAMWCIDZVFNP-UHFFFAOYSA-N 450.542 4.671 30 40 JJEB O=C1N/C(=N\c2cc(Cl)cc(Cl)c2)S/C1=C1\C(=O)Nc2ccc(Br)cc21 18212815 YSDYIZOYLPCQNK-YPKPFQOOSA-N 469.147 4.970 30 40 JJEB Cc1cc(S[C@H](C)C(=O)NC[C@@H](c2ccccc2)N(C)C)n2c(nc3ccccc32)c1C#N 32904871 JNFRDHNLMJACCA-JPYJTQIMSA-N 457.603 4.567 30 40 JJEB N#C[C@@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 49672416 KZKNAHFUQUKMNA-KVACCUTFSA-N 489.579 4.773 30 40 JJEB CC(=O)Nc1ccc(N/N=C2/C(=O)N(c3nc(C(C)(C)C)cs3)N=C2c2ccccc2)cc1 100551038 RHNVJDUGBUYFRD-SGWCAAJKSA-N 460.563 4.618 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 102567697 UVBQMHGQUKRLQR-NXLSWJSLSA-N 487.508 4.507 30 40 JJEB N#Cc1c(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)sc2c1CCCC2 102572172 HHFRNGOVMFAGGZ-KAJWEHKCSA-N 486.439 4.787 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(C)o3)cc2)c1 102699761 UHTGQVYPEPKGOA-CZNAVJSXSA-N 488.584 4.849 30 40 JJEB O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2cccnc2)/C1=C(\O)c1ccccc1 102868921 MVCRSHOATWHCJL-NHFXJNLRSA-N 486.578 4.852 30 40 JJEB CCCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(OC(F)F)cc1 105757493 FGUHTJNSHWTILW-UFGLDMCJSA-N 478.477 4.567 30 40 JJEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl 223241932 ONVBUEUTPOZLMD-RUZDIDTESA-N 493.003 4.670 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)s1 225381330 DPGYHUHYNRUWDJ-UHFFFAOYSA-N 481.024 4.547 30 40 JJEB C=CCn1c(SCC(=O)N2c3ccccc3S[C@@H]3C=CC=C[C@@H]32)nnc1-c1ccccc1O 408544172 SMPBJQASGGMANL-GHTZIAJQSA-N 474.611 4.931 30 40 JJEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccccc1 408766909 WUAHUHYRUXTQQV-ZVHZXABRSA-N 489.391 4.658 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\SC(=Nc3cc(C)cc(C)c3)NC2=O)cc1OC 408812953 CEZIITXOESSUGT-UNOMPAQXSA-N 471.376 4.978 30 40 JJEB C=CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc([N+](=O)[O-])cc2)NC1=O 408820480 WLCOBXHIJZXHKJ-BOPFTXTBSA-N 460.309 4.814 30 40 JJEB COC(=O)c1ccc(N=C2S/C(=C\c3cccn3-c3ccc(N(C)C)cc3)C(=O)N2C)cc1 408959563 BAFPKKTWBIZPNS-JUQJSGDGSA-N 460.559 4.564 30 40 JJEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccc(O)c(I)c3)S2)c1 408963330 NCQWYFYHSXHIQF-SXGWCWSVSA-N 450.301 4.505 30 40 JJEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1 409306693 RJBFJKWXGISOTF-UHFFFAOYSA-N 460.833 4.959 30 40 JJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1cccc(C)c1 409344045 GJVXNLPHBQTRST-UHFFFAOYSA-N 494.345 4.643 30 40 JJEB COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccco3)C5=O)c(O)nc2c1 1082732944 HGUAHTAEYQRQAP-LASGFXPTSA-N 455.422 4.599 30 40 JJEB COc1ccc(NC(=S)N2CCS[C@H]2c2ccc(C#CC(C)(C)O)s2)cc1Cl 1441368 KNBWOHAVIFSGOI-SFHVURJKSA-N 453.054 4.977 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(OCCC(C)C)c2)cc1 8384184 OEYSCAIAWOAZNQ-XMMPIXPASA-N 467.562 4.735 30 40 JJEB Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 8694726 XNLDLILOCXJKGA-OAQYLSRUSA-N 486.362 4.981 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 9370654 AHZLMEOTGUNMRO-GOSISDBHSA-N 456.285 4.575 30 40 JJEB C=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)o2)nnc1-c1ccc(Cl)cc1 9669457 VJQGZIFJRJQNDK-UHFFFAOYSA-N 452.927 4.565 30 40 JJEB COc1cccc(/C=N/n2c(-c3ccc(Br)cc3)cs/c2=N\C[C@@H]2CCCO2)c1O 12660958 PGTFJZHIOVISQT-DOEYAVPGSA-N 488.407 4.655 30 40 JJEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 18060511 QTHRWCUXPOLNOQ-OAQYLSRUSA-N 452.898 4.558 30 40 JJEB Cc1ccc(NC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)cc1C 61876595 LPTWPXYGHQJICM-RUZDIDTESA-N 490.611 4.815 30 40 JJEB C#CCOc1c(Br)cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OC 408558943 TXMQBWRNINPHRU-IBGZPJMESA-N 452.757 4.902 30 40 JJEB COc1cc(Cl)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1OC 408587839 HKWAFGRIKGVGQQ-HMCYSDTQSA-N 472.928 4.583 30 40 JJEB CCc1nc(S/C(=C\c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)O)n[nH]1 408631821 LXOTXBDTXNQNNO-ZDLGFXPLSA-N 453.593 4.804 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OCC 408773632 WBOWOZQVBUQFLZ-XNTDXEJSSA-N 494.853 4.989 30 40 JJEB C/N=C1/S/C(=C/c2ccc(OCc3ccccc3F)c(I)c2)C(=O)N1C 408930635 ZWLREHSJOOHOLI-GWVBHJPQSA-N 482.318 4.541 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccccc1 409067228 CBOQARSFIFKIRA-XQNSMLJCSA-N 468.509 4.669 30 40 JJEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC#N 409302499 GCRNOGMXGDAARC-UHFFFAOYSA-N 480.480 4.611 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2772135 CGYIECZMEFDUEN-AVRWGWEMSA-N 476.529 4.918 30 40 JJEB Cc1nonc1CN(C)c1nc(N/N=C/c2cccc3ccccc23)nc(Oc2ccccc2)n1 8780830 WTYVVKJRPGCVTB-CVKSISIWSA-N 466.505 4.591 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC 8837656 SXVZBPHUDKWVIM-HXUWFJFHSA-N 450.516 4.560 30 40 JJEB Cc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)nc3ccccc3c2=O)c(C)c1 9141467 FPTWBFILWICABL-UHFFFAOYSA-N 485.525 4.513 30 40 JJEB CN(C(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3)c1ccccc1 9452755 TXGFURGIIIZBDU-UHFFFAOYSA-N 498.612 4.951 30 40 JJEB COc1ccc(OCc2nnc(SCC(=O)[C@@H](C#N)c3nc(C)cs3)n2-c2ccccc2)cc1 9464902 NAJXGXCVGLAEKP-HXUWFJFHSA-N 491.598 4.588 30 40 JJEB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)[C@H](C#N)c4nc(C)cs4)n3C)cc2C1 9515965 UBKBHERMBFXTLB-HIFRSBDPSA-N 457.650 4.792 30 40 JJEB COc1ccccc1[C@@H]1/C(=C(O)/C=C/c2ccccc2)C(=O)C(=O)N1c1cccc(C(=O)O)c1 20130126 KGFDSNGAZRFJLW-IGEHLPAGSA-N 455.466 4.576 30 40 JJEB O=C1/C(=C/NCc2ccc(Cl)cc2)S(=O)(=O)N(Cc2ccc(F)cc2)c2ccsc21 20575809 URGXKYYLDREXRQ-UNOMPAQXSA-N 462.955 4.705 30 40 JJEB COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 22564615 UNZMDFBLMIJNJO-ZDUSSCGKSA-N 457.621 4.915 30 40 JJEB O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 98087026 INASIMQPWVWCBF-ZDLGFXPLSA-N 468.874 4.888 30 40 JJEB O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl 101315831 JUWOWYSUFUQSMM-FBILQTODSA-N 461.436 4.565 30 40 JJEB CN(C)c1ccc(C(=O)N2N=C(c3ccccc3)C[C@@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1 408953054 LJUCIVRQCSGJFN-GOSISDBHSA-N 477.380 4.524 30 40 JJEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(OCc2cccc(F)c2)c(I)c1 409068946 UVSTUMVCLDZELY-FOKLQQMPSA-N 492.248 4.759 30 40 JJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1cccc([N+](=O)[O-])c1 409276624 UJWRHCOQQWYARO-UHFFFAOYSA-N 480.322 4.864 30 40 JJEB COC(=O)[C@@H](C)Oc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1 409298422 NAYNNYNJKRGFJX-QGZVFWFLSA-N 497.507 4.641 30 40 JJEB Cc1ccc(NC(=O)COc2c(Cl)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2Cl)cc1 409361505 SWTXGGOMUPZEJI-UHFFFAOYSA-N 497.338 4.617 30 40 JJEB CCOc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cc(C)ccc3C)c3nc4ccccc4nc32)cc1 2219968 OHIITBKWWKSFHI-MUFRIFMGSA-N 499.596 4.897 30 40 JJEB CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)CC(=O)N2C)cc1 2221064 LRJLQIPSCCIFGH-DJUDNFEDSA-N 452.363 4.982 30 40 JJEB CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c(C#N)c1C 8832964 KYKISXAIQIEURD-UHFFFAOYSA-N 479.583 4.811 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@H]2c2cccnc2)o1 9244031 KMDIHWRPVHINCA-IBGZPJMESA-N 490.566 4.910 30 40 JJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C 9271221 CTYOWWVSPNPKLF-GOSISDBHSA-N 453.451 4.590 30 40 JJEB CCOC(=O)c1c([C@]2(C#N)Cc3cc([N+](=O)[O-])ccc3N3CCC[C@@H]32)nc2ccccc2c1C 12597375 RUDAYEMHEHFFNO-GJZUVCINSA-N 456.502 4.615 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc(C(C)C)cc2)nc1C 102723410 MBLFEGGMEYSMNQ-WOOAAIBNSA-N 480.542 4.889 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2Cl)c(C)c1 102928736 YBVKMFNNZSUTRT-JBCNATCCSA-N 477.388 4.684 30 40 JJEB COc1cc(Cl)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1OC 408587845 HKWAFGRIKGVGQQ-ZGPJVUARSA-N 472.928 4.583 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3ccccc3)c(I)c2)nc1 408749838 JJAQEXUVFSYISN-JJFYIABZSA-N 474.258 4.619 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3ccc(F)cc3)c(I)c2)nc1 408750460 NHLOJIOFTIGOBJ-RMORIDSASA-N 492.248 4.759 30 40 JJEB C[C@@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl)C(=O)O 409290569 ULJYLPDGGRWFGQ-OAHLLOKOSA-N 453.926 4.832 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 409407173 LMIJQXMIKNCCEZ-LATRNWQMSA-N 486.311 4.622 30 40 JJEB CCOc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 4788010 GRPSTGVYAYQQKG-LZGLPUDESA-N 481.589 4.574 30 40 JJEB C=CCn1c(SCC(=O)c2c[nH]c3c(CC)cccc23)nnc1[C@@H]1COc2ccccc2O1 8861281 QGRYFKHPSSQUEM-QFIPXVFZSA-N 460.559 4.995 30 40 JJEB O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 8988186 MPCPSNLBVZTEIK-FQEVSTJZSA-N 472.335 4.672 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nc5ccc(F)cc5s4)[C@@H]3c3cccnc3)ccc2O1 9242924 GABCEJYYHWXBPB-MCMMXHMISA-N 487.512 4.937 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9339595 UBHZYQRWRRUHCY-IUKMQXEJSA-N 464.606 4.937 30 40 JJEB Cc1cccc(C(=O)/N=C(/NCCc2c[nH]c3ccc(Cl)cc23)Nc2nc(C)cc(C)n2)c1 10075990 QEMQWSHZUBGQKZ-UHFFFAOYSA-N 460.969 4.977 30 40 JJEB C=CCn1c(SCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)nnc1-c1ccncc1 11612379 GKOCJDOEXPPGCG-UHFFFAOYSA-N 483.022 4.958 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc(Br)cc1 14081390 TVPBPXFLVJUPGM-UHFFFAOYSA-N 459.369 4.633 30 40 JJEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 16741788 WPSDHXZJBOIPMX-GBXCKJPGSA-N 477.557 4.513 30 40 JJEB COc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2Cc2ccccc2)cc1 100143597 WATSFUIBUKMNJF-ZKZPFDSASA-N 475.570 4.864 30 40 JJEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)o1 408725352 FMTXDYMQLIORHO-WGOQTCKBSA-N 484.520 4.560 30 40 JJEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)ccc1OCC(=O)OC 408966610 PMXCIPGSPOOREE-LICLKQGHSA-N 481.357 4.836 30 40 JJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC#N 409302024 DYJBLHPWEISYQI-UHFFFAOYSA-N 459.731 4.720 30 40 JJEB C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 3643341 GDGDOILIESTIFZ-HXUWFJFHSA-N 488.521 4.659 30 40 JJEB O=C1C[C@@H](c2ccc3c(c2)OCO3)[C@@H](n2cncn2)C(O)=C1Cc1c(Cl)cccc1Cl 8855359 SDPMZDFPLJXIKV-YEJXKQKISA-N 458.301 4.666 30 40 JJEB C=CCn1c(SCC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)nnc1-c1ccncc1 9647327 LSTJGDVWTKLFHF-JOCHJYFZSA-N 469.570 4.785 30 40 JJEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2ccc(Cl)s2)c([N+](=O)[O-])c1 12311406 WTNLENVXSXZPOY-CIAFOILYSA-N 480.955 4.955 30 40 JJEB COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OCCC(C)C 12529317 RLNKWVJOXYMDBU-WUXMJOGZSA-N 457.592 4.801 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccs1 13553151 IBRZOBGPYLHLHF-QHCPKHFHSA-N 463.555 4.860 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc2c(c1)OCO2 19830826 QTTISCKOEKCILQ-MWTRTKDXSA-N 451.906 4.603 30 40 JJEB Cc1cccc(CN2c3ccccc3C(=O)/C(=C\NCc3ccccc3Cl)S2(=O)=O)c1 20132826 PUKXITAFGYYNGM-HZHRSRAPSA-N 452.963 4.812 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2F)nc2c(-c3ccccc3)cn(C)c2c1=O 57519938 GWVGEYAIBHSMKW-UHFFFAOYSA-N 462.550 4.766 30 40 JJEB Cc1ccc(S(=O)(=O)N(Cc2ccc(C#N)cc2)C(=O)O[C@H]2C[C@]3(C(C)C)CC[C@]2(C)O3)cc1 100941420 OEBKVFZEJDXYAO-RNXOBYDBSA-N 482.602 4.930 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1 102432771 XFAWVIVOBZIOKT-HOGKFDNTSA-N 493.357 4.865 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@H]3c3cccnc3)ccc2O1 102611982 OUPWHYWHRRZCOI-LHRXRZTBSA-N 487.512 4.780 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 408614759 HIVRFNOYIXDVCI-UHFFFAOYSA-N 450.560 4.702 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1Br 408809639 OMTNKOMOBPATJL-GXDHUFHOSA-N 475.726 4.642 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@H](C)CC)C2=O)ccc1OCC(N)=O 408912886 ONCSESVXEHHZMR-VUEPFFIJSA-N 467.591 4.660 30 40 JJEB O=C(O)c1ccc(-c2ccc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)o2)cc1Cl 408999578 LSSAWZRKCJFLQC-MRUKODCESA-N 453.907 4.831 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc(OC)c1OC 409151893 HXICPEJRTCBYTQ-STZFKDTASA-N 482.558 4.506 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1OCC 409159257 VMMYTTLEKKFIAM-UDWIEESQSA-N 472.950 4.979 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C(=O)O)cc1 409289926 JBXXUNONLVSNGI-UHFFFAOYSA-N 493.361 4.828 30 40 JJEB COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OC(C)=O 409298812 XWWPYCZRGAGJKL-UHFFFAOYSA-N 453.454 4.626 30 40 JJEB CCOC(=O)COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409403204 KYWXMRRJHJVEQZ-UHFFFAOYSA-N 491.931 4.550 30 40 JJEB COCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(Cl)c(Cl)c1 2417263 CXFNCZJTRBNTEJ-KKMKTNMSSA-N 481.343 4.520 30 40 JJEB N#Cc1ccc(/C=C/C(=O)N(CC(=O)Nc2ccccc2Br)Cc2ccco2)cc1 9222816 JKYDQVRXXKBMAV-VAWYXSNFSA-N 464.319 4.594 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 9424078 UNHSMQQKJQVGSO-WXTAPIANSA-N 482.536 4.748 30 40 JJEB Cc1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1Cc1ccccc1 9727925 XTBLPYOMSJQVKI-HNNXBMFYSA-N 451.621 4.956 30 40 JJEB C#C[C@]1(OC(C)=O)CC[C@H]2[C@H]3CCc4cc(OC(C)=O)ccc4[C@H]3[C@H](OCSC)C[C@@]21C 12364645 HJAGJZNFVJYWMX-LJXWIPRSSA-N 456.604 4.719 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@@]2(NC(=O)CCC1CCCCC1)C(F)(F)F 12402196 WZQWTPLXWIWQMK-RUZDIDTESA-N 491.554 4.845 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 24081196 NPARZAQDRNSIQF-AREMUKBSSA-N 492.616 4.879 30 40 JJEB COc1ccc(C(=O)C2=CN(c3ccc(C)cc3)c3cc(F)ccc3S2(=O)=O)cc1OC 32984502 QEVKPZZJNFJKLN-UHFFFAOYSA-N 453.491 4.801 30 40 JJEB CCCCN(CCCC)c1ccc(/C=c2/sc(=C(C#N)C#N)nc2-c2ccc(O)cc2)cc1 35196385 NMKTZZDRVHRBFD-KOEQRZSOSA-N 456.615 4.949 30 40 JJEB N#C[C@H](C(=O)CN1CCN(c2ccccc2F)CC1)c1nc(-c2ccc(Br)cc2)cs1 36408643 WBTOOBBKILRVRU-GOSISDBHSA-N 499.409 4.710 30 40 JJEB N#Cc1ccc2ncc(S(=O)(=O)c3ccc(F)cc3)c(N3CCC(N4CCCCC4)CC3)c2c1 71775261 YBOVPZHMPKCJAJ-UHFFFAOYSA-N 478.593 4.533 30 40 JJEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)cc1 102401851 OQHPPAKWFKKYGN-NXLSWJSLSA-N 459.498 4.796 30 40 JJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102504596 FGSJQYWTMMKIRH-NHFXJNLRSA-N 491.481 4.823 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccc([N+](=O)[O-])cc1 408788045 AGYRZPQLUXAASF-XMMPIXPASA-N 482.492 4.915 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)OC 408810681 JPALCAUNNQSEMU-ZHZULCJRSA-N 453.516 4.607 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 409360684 RBLRMNREVNZGTH-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB COc1cc(Br)c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382590 AGBOTSKZAZSBAB-AFUMVMLFSA-N 464.319 4.725 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCC)c(OC)c1 8437437 KSPZGDHKKHLVPH-FQEVSTJZSA-N 453.922 4.879 30 40 JJEB CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(C(=O)OC)cc2)N(C)C1=O 8438906 AJTBYHGAEAWDCK-LMCHCYRTSA-N 475.364 4.868 30 40 JJEB O=C1C[C@H](c2ccc3c(c2)OCO3)[C@@H](n2cncn2)C(O)=C1Cc1c(Cl)cccc1Cl 8855361 SDPMZDFPLJXIKV-LRTDBIEQSA-N 458.301 4.666 30 40 JJEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(F)cc1 9065483 AZNQHDBXYALAIT-XMMPIXPASA-N 468.569 4.699 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9461031 XCQAGHBFRXZWKF-QFIPXVFZSA-N 459.458 4.562 30 40 JJEB Cc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc3ccccc3c2=O)cc1 9662518 UDCISEVDHMXEJT-UHFFFAOYSA-N 472.545 4.872 30 40 JJEB COc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c(OC)c1OC 12408360 QQERJCLTXBVLLB-ZUOKHONESA-N 482.924 4.728 30 40 JJEB C#CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)C1=O 13939668 DLDBLEGIAVECGM-PDGQHHTCSA-N 458.333 4.706 30 40 JJEB C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1Br 19848642 BTSZYUKNOWGMCR-NRFANRHFSA-N 490.394 4.800 30 40 JJEB CN(C)c1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)cc1 21722709 ABLUITWRWNQBOD-NDEPHWFRSA-N 470.573 4.642 30 40 JJEB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1cccc2ccccc12 100914898 GXIZBLKOFGGQGM-VJTSUQJLSA-N 480.520 4.837 30 40 JJEB O=C(C[C@H]1S/C(=N/c2ccc(OC(F)F)cc2)N(CCC2=CCCCC2)C1=O)NC1CC1 102819566 CDHUGHGXRQVREQ-WRQPMBBJSA-N 463.550 4.779 30 40 JJEB C=CCOC(=O)c1cc(I)c(OCc2cccc(F)c2)c(OCC)c1 216834232 KHPQQOZWOWGVRT-UHFFFAOYSA-N 456.251 4.751 30 40 JJEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)c(Br)c1O 408932769 ZELBMUQHIXMHAL-WSDLNYQXSA-N 484.188 4.903 30 40 JJEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc([N+](=O)[O-])c1O 408962910 VYWOFAUCPNDCTJ-RIYZIHGNSA-N 454.291 4.898 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3C)NC2=O)cc(Br)c1OCC#N 408985050 LASXBOSJVWMPFZ-WQRHYEAKSA-N 472.364 4.869 30 40 JJEB Cc1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Br 409056924 NODYHGOAOXYASP-GBAVLOOJSA-N 471.354 4.984 30 40 JJEB Cc1ccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2)cc1 409224198 KBTWCTYDRRJEBO-UHFFFAOYSA-N 456.542 4.714 30 40 JJEB C=C(C)COc1ccc2c(C)c(CC(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)c(=O)oc2c1 8992868 FMSAULKLLGFVTP-UHFFFAOYSA-N 471.557 4.881 30 40 JJEB CC(=O)/C(=N\Nc1cccc([N+](=O)[O-])c1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 9065518 SIVFRJBOSFRBGE-XTCLZLMSSA-N 458.503 4.949 30 40 JJEB Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(S[C@H](C)C(=O)Nc4ccccc4C#N)nnc23)c1 9558751 RNUKWKDJTMDIII-GOSISDBHSA-N 494.580 4.641 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)nc2sc(C)c(C)c2c1=O 9666177 VOELTCOGPRVLRF-LLVKDONJSA-N 453.511 4.797 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccc(-c2cc(Cl)ccc2Cl)o1 10128058 PHIAGSAJAGPPHK-GOSISDBHSA-N 472.328 4.831 30 40 JJEB C[C@H]1CCc2c(sc(NC(=O)CSc3ncnc4c3cnn4-c3ccccc3)c2C#N)C1 12791891 VDCLDRQUHLXFTC-AWEZNQCLSA-N 460.588 4.604 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)c1 13570304 MEFOMXNKVRMVGR-QHCPKHFHSA-N 460.486 4.648 30 40 JJEB CCc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 15920290 XPPJREYGZLGRSL-XMMPIXPASA-N 461.514 4.680 30 40 JJEB C=CCn1c(SCc2ccc(C)cc2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 28606874 BHLCOBGKZZOXPK-UHFFFAOYSA-N 456.637 4.762 30 40 JJEB N#C[C@H](C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1nc2ccccc2s1 40162322 HSNYFSASELDOLF-GOSISDBHSA-N 451.504 4.726 30 40 JJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102889904 GMFJLMYKACQEGS-SBXHHDGASA-N 474.513 4.963 30 40 JJEB C=CCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)s1 224790078 ZKZPJDSZKIQGCG-UHFFFAOYSA-N 495.051 4.612 30 40 JJEB CCOc1ccc(Br)cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O 409303524 HFVMQMMTWFIOMG-UHFFFAOYSA-N 479.172 4.765 30 40 JJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC 409403111 GYCLMGFURRMQFU-UHFFFAOYSA-N 458.474 4.651 30 40 JJEB COc1ccc(C(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)cc1 887882 QFKXCAKWBIPKJK-UHFFFAOYSA-N 456.527 4.702 30 40 JJEB CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1OCC 1428684 KZIMRRVIFWXGSF-HRCLSFSHSA-N 450.535 4.715 30 40 JJEB CN1CCc2c(sc(/N=C/c3cc(Br)ccc3O)c2C(=O)OC(C)(C)C)C1 1820078 CITKIFGYQGCMFI-LSHDLFTRSA-N 451.386 4.910 30 40 JJEB COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccc(OC)cc2)cc1 2429466 BXDAVGDWMYJGES-XMMPIXPASA-N 496.567 4.900 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(-c2ccccc2)cc1 4765376 MNEBSHCWBGSCNJ-WQWSHVPRSA-N 473.569 4.918 30 40 JJEB C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)/C=C/c2ccc(-n3ccnc3)cc2)cc1OC 8825436 BRHGNASTWYOIJP-DVOKUDDGSA-N 473.573 4.667 30 40 JJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nnc(C2CCCCC2)s1 9304171 AWQNVTJLXNSBJS-UHFFFAOYSA-N 454.625 4.685 30 40 JJEB N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F)c1ccc(F)cc1 9661958 ZEKYNODJHSRYLS-UHFFFAOYSA-N 476.508 4.703 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20263146 YCWOCXRMBKYZMI-RUZDIDTESA-N 480.605 4.713 30 40 JJEB C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)OCC)cc3)N(C)C2=O)cc1OC 96006211 OBJKNCYAKBQWQJ-AULJNTNUSA-N 452.532 4.671 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1 101287793 MNWAFCIYGDAXFZ-JBCNATCCSA-N 495.329 4.937 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Br)cc3)ccc2O1 102578979 WWYCQIHGVSPWJE-QJGVGSKSSA-N 497.370 4.855 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)cc1Cl 102929814 DMMQPWPEHTZURQ-HOGKFDNTSA-N 483.927 4.586 30 40 JJEB C=CCOc1c(Br)cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc1OCC 408735245 MVRYGCAZWRANQV-WYMPLXKRSA-N 459.344 4.580 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OCC 408871174 WIQSIDCIPCTBNK-ATVHPVEESA-N 454.910 4.532 30 40 JJEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c([N+](=O)[O-])cc1OC 409278532 FXXFDRCTNWTDTJ-UHFFFAOYSA-N 470.441 4.617 30 40 JJEB N#Cc1cnc(Nc2cccc([C@@H]3CCCN3Cc3c[nH]nc3-c3ccc(Cl)cc3)n2)s1 585293209 DOOFUYNJNBVRAY-FQEVSTJZSA-N 461.982 5.534 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1O 1531277973 MSBFVMAZWNUBLZ-MOSLJXCSSA-N 464.747 4.922 30 40 JJEB COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] 1531385274 COJGXAZBIRGBAW-ZMOGYAJESA-N 479.290 4.625 30 40 JJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4F)ccc3C2=O)c(OC)c1OC 2333934 AJXXNHLINTXMKK-MTJSOVHGSA-N 450.418 4.687 30 40 JJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccncc4)o3)c2C#N)C1 2337541 SARHRDMBWHEPHK-AWEZNQCLSA-N 453.593 4.947 30 40 JJEB COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(Br)c(O)c1Br 3259149 WAEPZJBITQSQHA-UFWORHAWSA-N 484.173 4.729 30 40 JJEB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(CCC#N)c3ccc(F)cc3)cc2)cc1 6268097 WRBQSCDLFABPJE-UHFFFAOYSA-N 467.522 4.586 30 40 JJEB COc1ccc(CN2C(=O)[C@@](O)(CC(=O)/C=C/C=C/c3ccccc3)c3ccccc32)cc1OC 8919061 ADPRWDGGXIKODR-OUKPMHHTSA-N 469.537 4.667 30 40 JJEB COc1cc(C2=C/C(=C3/N=C(c4ccccc4)OC3=O)c3ccccc3O2)ccc1OCC#N 9129546 UESRVDNFWYBKMR-QQTULTPQSA-N 450.450 4.746 30 40 JJEB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1 9283518 JCTAYRQNAVKMGL-UHFFFAOYSA-N 477.735 4.867 30 40 JJEB C=CCn1c(SCC(=O)N[C@H](C)c2cc3ccccc3o2)nnc1[C@@H]1COc2ccccc2O1 9580286 ZPMQDOLRBRPSRL-ZHRRBRCNSA-N 476.558 4.692 30 40 JJEB Cc1cccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)nc3ccccc3c2=O)c1C 9580442 RUHFQAOZDPZMRB-UHFFFAOYSA-N 485.525 4.513 30 40 JJEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1 9846362 DPSPTRFYGYMTFD-JIDDHEAESA-N 487.581 4.978 30 40 JJEB CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 13043472 TYNNRICQVHETRS-NJOUBZMOSA-N 457.964 4.569 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(F)cc1 16713790 JZYSUGNNTITTEN-HSZRJFAPSA-N 455.526 4.784 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OCC)cc2)cc1 16734819 HFQBOICUOAEBEW-RUZDIDTESA-N 478.589 4.570 30 40 JJEB COc1cccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 35147221 YXZIJWRFLUVGTQ-SKZDWMOJSA-N 499.563 4.933 30 40 JJEB Cc1ccc(C(=O)N[C@H](C(=O)N2CCCCC2)/C(=N/c2ccccc2)Nc2ccccc2)cc1 55103785 VHKJWJBWJWADMV-VWLOTQADSA-N 454.574 4.948 30 40 JJEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1cccs1 101069984 ZDNZZTFOGKENAG-SELCWUDQSA-N 455.333 4.528 30 40 JJEB Cn1nnnc1-c1cccc(N=C(O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)c2cccc(Cl)c2)c1 328589578 BJORTFYOCNIPJL-RVHYNSKXSA-N 464.957 4.592 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1 408616312 GDRMOMJDNHXNDT-UHFFFAOYSA-N 450.560 4.702 30 40 JJEB Cc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 408791214 XHMPROHWPQXBMB-ULJHMMPZSA-N 458.587 4.822 30 40 JJEB Cc1c(C(=O)O)cccc1-c1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)o1 409301605 CSEGKAPCEHSGAG-UHFFFAOYSA-N 466.291 4.616 30 40 JJEB CCOc1cc(/C=N/n2cnnc2SCc2ccc(Cl)cc2)cc(Br)c1O 1917916 DJJSDGOXFYHEMX-LSFURLLWSA-N 467.776 4.973 30 40 JJEB CC(C)(C)NC1=C(C(=O)c2ccccc2)N(CC(=O)c2ccccc2)S(=O)(=O)c2ccccc21 4165679 NOMORIFWTLUUMD-UHFFFAOYSA-N 474.582 4.513 30 40 JJEB CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C 4995382 YJXDGWUNRYLINJ-OVPOIBNDSA-N 482.573 4.561 30 40 JJEB C[C@@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1 9222642 JPSKTOWCXPICAK-QGZVFWFLSA-N 457.534 4.988 30 40 JJEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1 9359690 KHGAEERFFPOZEO-KRWDZBQOSA-N 477.152 4.976 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccncc1 9464032 MZBSBJQJZOHWOU-RUZDIDTESA-N 472.541 4.584 30 40 JJEB Cc1ccccc1-n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1cccnc1 9988322 PUDZQAIJXBMBSC-UHFFFAOYSA-N 460.950 4.894 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nc2scc(-c3ccco3)c2c1=O 16091285 IWRAFMUNXVSOLX-UHFFFAOYSA-N 468.516 4.543 30 40 JJEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCCN1C(=O)c2ccccc2S1(=O)=O 18026045 UFVLMEZCHGJMRK-UHFFFAOYSA-N 495.529 4.637 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(C)cc1 20219217 ZIRDISHJPBHCEZ-HSZRJFAPSA-N 470.997 4.967 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2cccc([N+](=O)[O-])c2)cc1 22742831 VKXHETXZBFOMEE-XOBRGWDASA-N 485.422 4.629 30 40 JJEB N#CCn1c(CN(Cc2cccs2)C[C@@H]2CCCO2)nc2scc(-c3ccccc3)c2c1=O 23982569 QCXNSCKTMLYPPR-IBGZPJMESA-N 476.627 4.891 30 40 JJEB COc1ccc(-c2csc(NC(=O)C[n+]3cc(-c4ccc(Cl)cc4)n4c3CCC4)n2)cc1 27028175 XXWVEBSHFDNFNB-UHFFFAOYSA-O 465.986 4.813 30 40 JJEB COc1ccc(C(=O)N2CCN(c3oc(-c4ccc(COc5ccccc5C)o4)nc3C#N)CC2)cc1 33011636 HUQGURDGOADFFB-UHFFFAOYSA-N 498.539 4.665 30 40 JJEB COCc1c(C#N)c(O)nc(/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c1[N+](=O)[O-] 33741476 ROFIDWJTUABVOA-ZZXKWVIFSA-N 456.798 4.705 30 40 JJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC)c(I)c3)S2)cc1 408952831 NCZNMSJTCGOYDX-LDADJPATSA-N 494.354 4.980 30 40 JJEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=Nc3ccc4c(c3)OCO4)N(C)C2=O)o1 408961189 LEKIVLNKXMGWLW-FMGFAUQLSA-N 462.483 4.916 30 40 JJEB O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(O)c([N+](=O)[O-])c3)SC2=Nc2ccccc2)cc1 408962337 HOCBVQFEORAXNG-RNUJJHFSSA-N 475.482 4.803 30 40 JJEB COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCC#N 409290696 AKZBSDWPNCFSLZ-UHFFFAOYSA-N 450.926 4.891 30 40 JJEB CCOC(=O)COc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409294778 BXPLKUBEAXGEHO-UHFFFAOYSA-N 467.953 4.922 30 40 JJEB C=CCOc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OCC 409300442 WRGPRLTWZTYZIE-UHFFFAOYSA-N 476.758 4.967 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 870812 CGDKOTRYESCLJH-XMMPIXPASA-N 451.494 4.554 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 1244644 JUMRTRHEUHYBLC-GTFONSFASA-N 477.405 4.605 30 40 JJEB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccc4c(c3)OCCO4)o2)cc1 9168302 FDIBEVOJYUDYDC-UHFFFAOYSA-N 478.574 4.844 30 40 JJEB COc1ccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)s2)cc1 9284547 NBFVIOMJSXWPRN-UHFFFAOYSA-N 457.606 4.833 30 40 JJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9463388 VYPADPPNPHZBAD-WXTAPIANSA-N 497.547 4.618 30 40 JJEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1)C2=O 11865109 GSWZWXTTZSUZIV-CFRMEGHHSA-N 456.450 4.858 30 40 JJEB biogenic CCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2C#N)cc1 12421093 DYHVZHSHQWIBKO-UHFFFAOYSA-N 452.536 4.530 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2noc(-c3ccc(F)cc3)n2)c1 12775382 QCWPSDOBJFNZIT-UHFFFAOYSA-N 493.516 4.614 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20229191 HSHGDMDBJOENDD-DEOSSOPVSA-N 466.553 4.701 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1Cl 20230628 MQOIHQIKYIRNIX-HXUWFJFHSA-N 463.361 4.532 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(Br)c1OCc1ccccc1 33957515 AFTJQLPUITVNHR-QWLUNDMDSA-N 495.373 4.568 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 102599471 IQCKNCJPKSKPKR-SBXHHDGASA-N 458.514 4.588 30 40 JJEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3ccccc3F)oc12 102743600 YYPWDVGFHMUVHM-MOBKVPTQSA-N 458.445 4.597 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1OC 104006096 RYEZUCOQTXXEAO-NSOCNUKWSA-N 499.563 4.692 30 40 JJEB Cc1cc(/C=N\c2ccc(O)c(C(=O)O)c2)c(C)n1-c1ccc(I)cc1 408791063 VLZYROOOUFROLM-JJFYIABZSA-N 460.271 4.853 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccnc2)c1C 409321793 UVORQLBDFVKILB-UHFFFAOYSA-N 464.367 4.796 30 40 JJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C1=O)cn2C 1082732915 CHVAKBRBTGAHCH-RTMRUCDXSA-N 467.477 4.950 30 40 JJEB C[C@H](CC1=C2C(=O)[C@]3(C)C4=C(C(=O)C[C@]3(C)[C@@H]2[C@H](C)C1)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]4O)C(=O)O 1534691094 RXXLEERYOPRFGQ-SQBJJERTSA-N 496.644 4.691 30 40 JJEB CCCCCCCCCCCCCCCCn1c(SCCO)nc2c1c(=O)[nH]c(=O)n2C 8398540 LLTILFGLDUIATB-UHFFFAOYSA-N 466.692 4.989 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCC)cc2)cc1 8740975 ASTCJWOMLHVLMP-XMMPIXPASA-N 458.514 4.658 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1 9175912 AJXMIKUTLNDOBK-SBXHHDGASA-N 466.553 4.544 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9354266 UBXJAXKGFXRWLQ-CRICUBBOSA-N 455.510 4.797 30 40 JJEB COc1ccc(Cc2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3-c3cccc(F)c3)o2)cc1 9368369 UBNOFDHHSMLZTD-UHFFFAOYSA-N 491.548 4.818 30 40 JJEB Cc1cc(C)nc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(N(C)C)cc2)n1 12312192 KEGRKYPHKJDLAA-HSZRJFAPSA-N 456.594 4.854 30 40 JJEB COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC(C)C)cc2)cc(OC)c1OC 13568563 PVIWQUCPIAEAGT-YLJYHZDGSA-N 465.546 4.504 30 40 JJEB COc1ccc(/C=N/N=C2/NC(=O)/C(=C\c3cc([N+](=O)[O-])c(Cl)cc3Cl)S2)cc1 14922333 QAYNULURDJRAHT-ISPVLGMOSA-N 451.291 4.504 30 40 JJEB N#C[C@@H](C(=O)CN1CCN(Cc2ccccc2)CC1)c1nc(-c2ccc(Br)cc2)cs1 22035828 CHYPAKRYZAXBFR-NRFANRHFSA-N 495.446 4.567 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)s1 224909057 CFATZXKCQGIJBF-UHFFFAOYSA-N 495.051 4.688 30 40 JJEB C=CCOc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I 409046819 KTPAIXPLRBDGHP-HOEBFWFUSA-N 470.126 4.570 30 40 JJEB C#CCOc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409278727 GNZVEYRDIKVFKM-UHFFFAOYSA-N 494.463 4.621 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(Br)c1 409321741 JDPSMNYJIQFPGH-UHFFFAOYSA-N 479.172 4.765 30 40 JJEB COc1ccccc1NC(=O)COc1cccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c1 409378075 NEJYQPWKWIIDOO-UHFFFAOYSA-N 473.525 4.841 30 40 JJEB Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12 2399323 CDJWLXSTNJUEBA-DPNNOFEESA-N 487.567 4.893 30 40 JJEB COc1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccccc3)n2Cc2ccco2)cc1 3346241 UGXBINLWACBCFA-UHFFFAOYSA-N 473.558 4.634 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3ccc(I)cc3)cc2)nc1 4048015 KJIUUGWRSOWBHE-SSDVNMTOSA-N 474.258 4.619 30 40 JJEB N#C[C@H](C(=O)NC1CCCC1)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 8834440 HTOCKIAUXZKTON-QHCPKHFHSA-N 453.590 4.755 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1C 9042518 KGDVKOLBBMPZOD-DEOSSOPVSA-N 468.569 4.843 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc(OC)c1 9461003 IBRVOCYREAVVMS-AREMUKBSSA-N 487.552 4.807 30 40 JJEB O=C(C[C@H]1S/C(=N\c2ccccc2F)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccccc1F 9846487 WZUFUGHZGMVRBO-YRUIYKTESA-N 495.507 4.854 30 40 JJEB C/C=C/c1ccc(OCC(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)c(OC)c1 11745376 INFWWXWVAOXBEW-VMPITWQZSA-N 465.550 4.694 30 40 JJEB C=CCOc1cccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)c1 11914977 QIOOAHHLUGCDBK-AREMUKBSSA-N 452.514 4.796 30 40 JJEB C[C@@H](c1ccccc1)n1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc2c1=O 12539677 HVSSKEWILWVZQN-INIZCTEOSA-N 485.525 4.516 30 40 JJEB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC(/C(O)=N/c2ccccc2)CC1 12677412 VDDGRQAUVOYKHG-UHFFFAOYSA-N 452.514 4.526 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nc2sc3c(c2c1=O)CCCC3 13134998 CIKROUYVLARHME-LBPRGKRZSA-N 488.566 4.689 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)ccc2OC)cc1 13550910 GKKGNIJOIHWZAL-HSZRJFAPSA-N 478.501 4.572 30 40 JJEB C=CCN1CN=C(Sc2ccc(Br)cc2)N=C1C(=O)Nc1ccc(CC)cc1 35682623 QQXGXGJSTLWNMB-UHFFFAOYSA-N 457.397 4.956 30 40 JJEB N#C[C@@H](C(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc2ccccc2n1 40150589 ZGMCVFZYECNJRA-HXUWFJFHSA-N 451.448 4.982 30 40 JJEB COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 100361224 YHFINHZEAGCZDF-QNZDRRGVSA-N 471.888 4.958 30 40 JJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)ccc1O 102882024 QNPMWDMEWQAQPR-WNQPQFFOSA-N 485.536 4.736 30 40 JJEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCC(=O)OCC 408765590 WMRVWIZNQCZNRB-JCMHNJIXSA-N 450.560 4.811 30 40 JJEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc1OCC 408875892 MCZXWFFJZNUYQZ-JAIQZWGSSA-N 474.966 4.881 30 40 JJEB CCOc1cc(/C=N\Nc2nc(C)cc(COC)c2C#N)ccc1OCC(=O)Nc1ccc(C)cc1 409007680 QGMMVAXREUDQQW-FDVSRXAVSA-N 487.560 4.579 30 40 JJEB COc1cccc(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)c1OC(C)C 409018002 GZJQZJKJEACZEZ-VKABAPJBSA-N 495.645 4.809 30 40 JJEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Br)cc1 409147254 XSPNUTQSFQKWDZ-CVWKSKFMSA-N 465.347 4.559 30 40 JJEB C#CCOc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409289391 GENGKMQMEIEKGN-UHFFFAOYSA-N 488.769 4.839 30 40 JJEB CCOc1c(OC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531210044 WWBIVNJLINZCBJ-MXAYSNPKSA-N 488.382 4.755 30 40 JJEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O 1531382802 MWPUYTLZEXDASX-OJPXDDBDSA-N 483.524 4.535 30 40 JJEB C=CCOc1ccccc1/C=c1\sc2nc(-c3ccc(OCCCCCC)cc3)nn2c1=O 3651013 WUXWGSNNJPPZKY-NKFKGCMQSA-N 461.587 4.890 30 40 JJEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc(OC)c1OC 9237685 VJMCUFWEJWKAIX-JOCHJYFZSA-N 478.574 4.618 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1cccc(Cl)c1 9273409 ZFXVWEXYNHRYGE-HOGKFDNTSA-N 456.970 4.502 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(Cl)c3)[C@@H]2c2ccccc2)nc1C 9302088 WQYLSTSZJDQBMX-SFHVURJKSA-N 498.944 4.683 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3cccc(Cl)c3)ccc2O1 9359769 XSTVRGWUVNVOOX-WNSKOXEYSA-N 460.917 4.837 30 40 JJEB C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)c1C 9464552 FQIRDRAYTAUWQE-HXUWFJFHSA-N 454.571 4.843 30 40 JJEB Cc1ccc(N/N=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1Br 18115914 YWDPHZXXSKFCAN-NJNXFGOHSA-N 478.306 4.885 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(F)cc1 20219194 VOXWGOWWIFVVKI-JOCHJYFZSA-N 466.509 4.501 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)cc1Cl 96321724 XIJYOLZALSPMFY-OAQYLSRUSA-N 486.355 4.867 30 40 JJEB CCc1nnc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3cccc4ccccc34)cc2)s1 100161743 MVGLPICLUVDRPJ-CCEZHUSRSA-N 464.572 4.863 30 40 JJEB O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1ccc2ncccc2c1 102944745 OLNYIXGLALKPCL-QYQHSDTDSA-N 490.304 4.882 30 40 JJEB Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)C2=O)cc1C 408843293 DDGBPDGAGXQVSZ-SRZZPIQSSA-N 472.570 4.927 30 40 JJEB C/N=C1/S/C(=C/c2cc(OC)c(OCc3cccc(C)c3)cc2Br)C(=O)N1C 408929945 QABHXLMSYORNCP-ULUMZXDSSA-N 461.381 4.877 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OC)c2)C1=O 409136753 ZFPGKGFPFBQAFZ-LICLKQGHSA-N 477.742 4.769 30 40 JJEB COc1cc(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1O 409293132 JDSVUIXSLWPKTF-UHFFFAOYSA-N 464.747 4.706 30 40 JJEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc23)cc1C 1900349 IEGWGRQFGYUFPE-CCVNUDIWSA-N 450.502 4.624 30 40 JJEB Cc1ccc(-n2ccnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)c(C)c1 11424788 QGVUYNZVZIIZSA-FQEVSTJZSA-N 463.607 4.689 30 40 JJEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20263786 QRLPURCRKGTXTJ-RUZDIDTESA-N 488.584 4.641 30 40 JJEB C=CCn1c(SCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)nnc1-c1ccoc1C 24988993 JPVMHDSMEGRVFY-QHCPKHFHSA-N 482.606 4.799 30 40 JJEB Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5C)CC4)o3)o2)c1 33011614 LXZJWTPMYRRCAK-UHFFFAOYSA-N 482.540 4.965 30 40 JJEB CCCCCCCN1C(=O)/C(=C/c2c(N3CCCCC3)nc3ccccn3c2=O)SC1=S 95927189 WTJDVPRSQJJGHQ-ZPHPHTNESA-N 470.664 4.856 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3cccc(F)c3)sc2c1 102498080 GCUQEGUHLNWJFE-WOOAAIBNSA-N 450.447 4.663 30 40 JJEB C=CCSc1nnc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)s1 223479605 WELJEBJHCHNQGR-UHFFFAOYSA-N 488.660 4.575 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OS(=O)(=O)c3ccc(C)cc3)S2)cc1 408532005 NEZLVVGUEZDGQV-JCMHNJIXSA-N 464.568 4.963 30 40 JJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408541552 DDISQOLDIPGSKH-OGLMXYFKSA-N 489.532 4.650 30 40 JJEB CSc1ccc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc1 408749764 TWAGSLSKJXORSN-XNTDXEJSSA-N 452.342 4.905 30 40 JJEB C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(Br)c1OCC 408983027 JSRBCNJDNDAMIG-UYRXBGFRSA-N 483.362 4.805 30 40 JJEB C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4cccc(F)c4)C3=O)c2C)cc1 409024707 UYDZUHYXIAPLQY-OEAKJJBVSA-N 475.545 4.629 30 40 JJEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1ccc(Cl)cc1 409084581 MIFPFDABIPGFHA-UDWIEESQSA-N 456.951 4.763 30 40 JJEB C#CCOc1c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 409317364 PXWPAPNBMNKSRN-HNNXBMFYSA-N 468.351 4.575 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409365863 YXOLRMXFJRKMPJ-LJQANCHMSA-N 463.607 4.611 30 40 JJEB COC(=O)c1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 677334 SOFQBYPDYXQNJD-XMMPIXPASA-N 459.542 4.821 30 40 JJEB Cc1cc(C)cc(-n2c(S[C@H](C)C(=O)NC3(C#N)CCCCC3)nc3ccccc3c2=O)c1 3435832 VDYFCDPXAWVLIZ-LJQANCHMSA-N 460.603 4.826 30 40 JJEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 9562434 NDBWJRZJTSYKKX-UHFFFAOYSA-N 474.477 4.584 30 40 JJEB CCN(CC)c1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3[nH]nc(O)c32)cc1 12349540 WQMFCFTYRHLUBH-UUOWRZLLSA-N 488.588 4.937 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20219748 ITNJWTJQJXOYJG-RUZDIDTESA-N 480.605 4.793 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)cc2)c(C)c1 24303415 YTBWOGTVGMWBFT-VWLOTQADSA-N 462.590 4.788 30 40 JJEB CCCCCCCCc1nnc(NC(=O)[C@H](CCSC)N2C(=O)[C@H]3CCCC[C@H]3C2=O)s1 102397867 SZOYLNWYHSWEGW-KSZLIROESA-N 480.700 4.677 30 40 JJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1 102490406 XGITVKSKLOURAB-JBCNATCCSA-N 486.362 4.824 30 40 JJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(O)cc2)c1 102714776 XGCBCCBUJXGFOW-MOBKVPTQSA-N 472.522 4.945 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc(CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)s1 224434021 MZAGQJSZNKRRSH-UHFFFAOYSA-N 488.660 4.652 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCC 408761204 CXRJPFFAXYIKDM-QGOAFFKASA-N 469.335 4.551 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Br 408789032 IGLSCVNPMLCATI-OQLLNIDSSA-N 475.726 4.642 30 40 JJEB CCN(CC)c1ccc(/C=N/Nc2ccccc2)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 409063182 IFWLAZNKELKPKV-YZSQISJMSA-N 461.522 4.905 30 40 JJEB CCOc1c(I)cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc1OC 409096643 GHUJEIMPFLFVOJ-UYOCIXKTSA-N 465.213 4.558 30 40 JJEB C=CCN1C(=O)/C(=C\c2cc(I)c(OCCC)c(OCC)c2)SC1=S 409330657 LOHOEMCDEBZENS-RVDMUPIBSA-N 489.400 4.866 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409343889 IRKMYSLKQJNXHO-GOSISDBHSA-N 463.607 4.557 30 40 JJEB COc1cc(/C=N\c2ccc(I)cc2)ccc1OCc1ccc(C(=O)O)o1 409384814 DONFOAKMTRAZAC-JJFYIABZSA-N 477.254 4.921 30 40 JJEB CCOc1cc2c(cc1/C=N/n1c([C@@H](C)CC)nc3ccc(Br)cc3c1=O)OCO2 1531317910 XTWRPARNJYJJNO-DKZNWEEVSA-N 472.339 4.682 30 40 JJEB Cc1c(/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)c(N2CCC(C)CC2)n(C)c(=O)c1C#N 2253845 UYFOOBCXZOHKRA-GFHXCNCHSA-N 492.670 4.764 30 40 JJEB C=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c1C 3350739 OKPJIFVGQFESLW-UHFFFAOYSA-N 486.977 4.785 30 40 JJEB N#Cc1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCC2 6146944 DDVGFEMUPREBMC-UHFFFAOYSA-N 457.964 4.815 30 40 JJEB FC(F)(F)c1cccc(Nc2nc(N/N=C/c3ccc(Cl)cc3)nc(N3CCOCC3)n2)c1 8403356 PDEIFMBXGLYSGF-LGJNPRDNSA-N 477.878 4.570 30 40 JJEB C=CCN(C(=O)CSc1nnc(-c2ccccc2Cl)n1N)c1nc(-c2ccccc2)cs1 9642415 XIKGGYUHLRNVNU-UHFFFAOYSA-N 483.022 4.747 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(Br)cc2)cc1 16732456 IQXGNPNFNUZMQX-IFMALSPDSA-N 498.373 4.771 30 40 JJEB CN(Cc1ccc(Cl)s1)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1 22019529 WGEFMGCKSDEJGS-UHFFFAOYSA-N 481.002 4.723 30 40 JJEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CC(=O)O)C(=O)O)C2=O)cc1 101162844 YKILIQBGTYHWNK-GFWHJHDHSA-N 465.593 4.555 30 40 JJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1 102859432 PVBDVYLRCKASQR-CZNAVJSXSA-N 478.633 4.966 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccc(C(=O)O)cc1 145534618 QROHVKOXKGXMOA-DEOSSOPVSA-N 481.504 4.705 30 40 JJEB C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1OC 408572723 RWYIIVVNULIFBN-JOCHJYFZSA-N 470.551 4.658 30 40 JJEB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1C#N 409108008 UFLCUFLQEGDZJI-SRZZPIQSSA-N 459.889 4.897 30 40 JJEB C#CCOc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Cl 409281781 LUOFDLDPASJSKI-UHFFFAOYSA-N 479.161 4.922 30 40 JJEB CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409282453 GXNBKNUVQIQTRK-QGZVFWFLSA-N 492.532 4.565 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)CC)c([N+](=O)[O-])c1 409301359 AWXUKELHAVHEOK-ZDUSSCGKSA-N 473.327 4.689 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccccc1C 409356371 MYZCHOHSWRYMOM-UHFFFAOYSA-N 490.370 4.775 30 40 JJEB COc1ccc2occ([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccc(C)o3)C5=O)c(=O)c2c1 604405881 SPRVYIGHUBIFFW-ATDNGYSZSA-N 470.433 4.760 30 40 JJEB biogenic C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccncc1 2265162 OPSTZNZIUVIPES-UHFFFAOYSA-N 457.559 4.836 30 40 JJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccncc3)[C@H]2c2ccc(OCc3ccccc3)cc2)s1 9969644 RQPVLPNOHHCHLZ-JOCHJYFZSA-N 484.537 4.603 30 40 JJEB O/C(COc1cccc(Br)c1)=N\c1nc(-c2ccccc2Br)n[nH]1 12778180 CKVONFHTWPXIGF-UHFFFAOYSA-N 452.106 4.664 30 40 JJEB N#Cc1c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)sc2c1CCCCC2 20806521 YEYYCHSEYGDNTQ-HXUWFJFHSA-N 451.592 4.826 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc3ccccc23)cc1 26841377 QKZSGUFVVDWWGN-RUZDIDTESA-N 467.525 4.714 30 40 JJEB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(/C(O)=N/c2cccc(C#N)c2)CC1 40151622 IQEHZZUCPPBSBM-HNNXBMFYSA-N 470.455 4.551 30 40 JJEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(-c2ccccc2)nc2ccccc12 89851099 HJCXCLPUWVXAGE-UHFFFAOYSA-N 470.554 4.625 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)cc1 97953270 BUXKLADQUAHPTJ-QHCPKHFHSA-N 477.948 4.770 30 40 JJEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccnc3)sc2c1 102653891 QUHXDPHFRMYLDR-BUANBSPESA-N 499.548 4.706 30 40 JJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(OC)cc3)sc2c1 102925694 HSIZTQNMGINMBY-MRJHHRETSA-N 476.510 4.923 30 40 JJEB COCCCN1C(=O)/C(=C/c2ccccc2I)SC1=Nc1ccccc1 408549956 CCMKSQBXPOJMTR-KRCVYAJPSA-N 478.355 4.932 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3c(C)cccc3C)N(CC)C2=O)ccc1OCC(=O)O 408913249 SIFVLDQFUAIDTQ-CFPRZNBBSA-N 454.548 4.789 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409362879 TUAVRXMYUYUOON-MRXNPFEDSA-N 469.998 4.648 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 409401545 BELPAXZURXWBPV-SNHGZMDHSA-N 485.765 4.823 30 40 JJEB CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(O)c(OC)c1 819871 ACGWKFIIDBMNER-GOSISDBHSA-N 478.383 4.721 30 40 JJEB C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)SC1=S 1001039 DSFLKTBZTHZDPW-DEDYPNTBSA-N 456.545 4.960 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2 2776204 IRCOOKZKVZAVDN-NSYGIPOTSA-N 495.959 4.620 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1OC 8846250 GADQRCLEDDXFFF-RUZDIDTESA-N 468.509 4.815 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 8894831 VHZLLPANYXDCGU-QHCPKHFHSA-N 462.502 4.952 30 40 JJEB CC1=C(C(=O)c2ccccc2)[C@@](NC(=O)CC(C)C)(C(F)(F)F)C(=O)N1Cc1ccccc1 12402717 GZDGWYBZWWKIEQ-DEOSSOPVSA-N 458.480 4.649 30 40 JJEB C[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 12997317 QPJRXPFGAIUELM-FQEVSTJZSA-N 497.555 4.534 30 40 JJEB O=[N+]([O-])c1ccc2c(c1)/C(=N/Nc1nc(C(Cl)(Cl)Cl)nc3ccccc13)C(O)=N2 13301587 XNCZRFPKSMFSQH-UHFFFAOYSA-N 451.657 4.783 30 40 JJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 18080466 UAMDLDUCSKPAEO-NRFANRHFSA-N 452.352 4.759 30 40 JJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Br)c1 20150184 FLJDYUVRFKGSGM-NRFANRHFSA-N 483.362 4.725 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(F)cc1 20461389 ADNLUXSBGCRWQX-HSZRJFAPSA-N 480.536 4.891 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(O)c(OC)c3)c2c1 35164930 XOHKBRXDDVSNIC-AREMUKBSSA-N 498.535 4.712 30 40 JJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cccc(Br)c2)cc1 44792883 WMVDRGDXBMVEBF-UHFFFAOYSA-N 498.402 4.658 30 40 JJEB Fc1ccccc1COc1ccccc1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 59418329 VUZIPOXQBZXWDF-RDRPBHBLSA-N 499.550 4.616 30 40 JJEB CN1/C(=C\C(=O)COC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccccc2)C(C)(C)c2ccccc21 103019009 PRNAIWNJQUFESY-IOGUJBTOSA-N 494.591 4.678 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccs1 170166238 SYERFEFWRCRVKJ-GOSISDBHSA-N 464.381 4.904 30 40 JJEB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(Cl)cc1 226072336 GWZAQOQRDPOWRI-UHFFFAOYSA-N 483.977 4.557 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Br 408814530 RODYJOKDRAAXLF-MDWZMJQESA-N 496.144 4.987 30 40 JJEB O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(N4CCOCC4)o3)S/C2=N/c2ccccc2)cc1 408916897 ICVFQVMMCIXVPW-WAMWBWQUSA-N 489.553 4.619 30 40 JJEB Cc1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)/C=C/c1ccccc1 409146479 SVNCHVLCXOKCIE-FYJYCOIKSA-N 488.341 4.968 30 40 JJEB FC(F)(F)c1ccccc1-c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)o1 409214784 YEJKZOCRWQFFHG-JFLMPSFJSA-N 471.487 4.797 30 40 JJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cs1 409287248 ZQENABGNGLPOCW-UHFFFAOYSA-N 455.175 4.989 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1O[C@@H](C)CC 409405556 HUCJMVXGVVTNFE-UCQBOQSVSA-N 495.801 4.820 30 40 JJEB CN1C(=O)C(=C2C=C(c3ccccc3)C(C#N)(c3ccccc3)C(c3ccccc3)=C2)C(=O)N(C)C1=O 1591144 JLPXCHZMBXKYMM-UHFFFAOYSA-N 485.543 4.976 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)n(Cc2ccccc2)c1C 9620096 VJAWLQYAAQVCFX-UHFFFAOYSA-N 483.601 4.744 30 40 JJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C#N)c2)c1 9984208 LHYYBSDDFAUFCX-UHFFFAOYSA-N 481.961 4.854 30 40 JJEB COc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2c2nccs2)cc(OC)c1OC 16736874 PCJZNASYUMXRKK-FQEVSTJZSA-N 480.542 4.569 30 40 JJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 16742353 NQEMKAZOMKQEJW-HXUWFJFHSA-N 474.494 4.767 30 40 JJEB CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 18066046 CZXINPNTHRBICH-PFBJBMPXSA-N 497.551 4.797 30 40 JJEB C=C1[C@@H](C(=O)Nc2cccc(Br)c2)[C@H]1C(=O)Nc1cccc(Br)c1 18178670 OUJAPLYUMRYGKX-IYBDPMFKSA-N 450.130 4.591 30 40 JJEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(C(=O)O)cc2)cc1 44859230 LMCPKZWBBQEFTD-HSZRJFAPSA-N 470.529 4.800 30 40 JJEB CCCCCCCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 97953027 GIKJFGDQMYSGTC-VWLOTQADSA-N 486.678 4.931 30 40 JJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(CC)C2=O)cc1OCC 100298695 HJZSWTXWFOSIBK-KWZOLKRCSA-N 454.548 4.651 30 40 JJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 101294008 XKZDVIWKWNTZBJ-SBXHHDGASA-N 466.553 4.544 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2OC)cc1 102801176 VAYMBQJRERSISI-MRJHHRETSA-N 494.569 4.802 30 40 JJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3cccc(OC)c3)sc2c1 102866240 JZPYHWNIZJQFFB-JBCNATCCSA-N 476.510 4.923 30 40 JJEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccco5)CC[C@]4(C)[C@H]3CC[C@@]21C 118918922 LENBTNUDRKQRAE-TUOIOMJRSA-N 464.606 4.596 30 40 JJEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(CC)cc2)S1(=O)=O 224572588 SPFUDIYZABIMLA-UHFFFAOYSA-N 488.609 4.539 30 40 JJEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cccc1OC 408530386 KTJUHLFNPIUNQE-MOSHPQCFSA-N 452.532 4.552 30 40 JJEB C=CCc1cc(/C=N\c2ccc(I)c(C)c2)cc(OC)c1OCC(=O)O 408809628 HFQYXOVWARWCLF-JJFYIABZSA-N 465.287 4.551 30 40 JJEB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCC#N 408820435 XROSYGPZPDEWIH-ATVHPVEESA-N 459.321 4.991 30 40 JJEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCc1ccc(Br)cc1 409072105 BFVVYSUTNYBKNG-UHFFFAOYSA-N 489.362 4.885 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(Cl)cc1 409327109 IAQIJGGNWJCISC-UHFFFAOYSA-N 458.971 4.744 30 40 JJEB CC(C)(C)COc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O 409359950 OJNNCEAVIXELRQ-UHFFFAOYSA-N 464.747 4.825 30 40 JJEB CCOc1cc(/C=N/n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)ccc1O 1277574 WYAFXEOBAAQSLY-KBVAKVRCSA-N 498.587 4.774 30 40 JJEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc12 2368463 PXCYBBADKRVTHK-OCSSWDANSA-N 486.576 4.536 30 40 JJEB CCOC(=O)c1[nH]c2ccc(Cc3ccc4[nH]c(C(=O)OCC)c(CC#N)c4c3)cc2c1CC#N 2413897 DPFDPUNFDNQVSD-UHFFFAOYSA-N 468.513 4.726 30 40 JJEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1 8881701 HXINLWKFHJIYQT-QHCPKHFHSA-N 453.589 4.800 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 9019820 UFUAMCPOIBPPKC-HSZRJFAPSA-N 482.533 4.553 30 40 JJEB COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC 9043063 MZGNDRCLTHMWQS-NRFANRHFSA-N 494.569 4.877 30 40 JJEB CC(C)(C)c1ccc([C@@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 9489581 NHSTUIGJYLPXED-UWHSVAFCSA-N 459.546 4.842 30 40 JJEB C#CCOc1ccc(Cl)cc1C=C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O 16136170 GESWFMCOFAWHPM-UHFFFAOYSA-N 456.885 4.935 30 40 JJEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C(C)C)cc2)cc(OC)c1OC 18198169 RZMJXSZPBRQXDB-BVZFJXPGSA-N 474.561 4.843 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccs1 20219402 GFOUZLKORQZRMU-NRFANRHFSA-N 468.575 4.813 30 40 JJEB N#CCn1c(CN(Cc2cccs2)C[C@H]2CCCO2)nc2scc(-c3ccccc3)c2c1=O 23982572 QCXNSCKTMLYPPR-LJQANCHMSA-N 476.627 4.891 30 40 JJEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CO)C(=O)O)C2=O)cc1OCC 101015240 XGXPXLOXAJORRQ-JYMAMDRGSA-N 495.663 4.860 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc3c(cc2Cl)OCO3)C1=O 409052533 IJTRJELXEGXYJQ-IUXPMGMMSA-N 492.336 4.584 30 40 JJEB CCOC(=O)COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1OC 409284464 RJVQYUVOIDAJLV-UHFFFAOYSA-N 497.507 4.642 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)nnc1-c1ccccc1O 409412282 FKGBBCWJGGCPQU-UHFFFAOYSA-N 480.333 4.783 30 40 JJEB COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C/c1cc(OC)c(OC)c(OC)c1)C3=O 1081801552 PXRXSBOAAVIBEV-AEUYPJEVSA-N 489.480 4.524 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)=O)c(Cl)c1 1531291116 CPCRESIZKBVEDW-FOKLQQMPSA-N 462.731 4.572 30 40 JJEB COc1ccc(-c2oc(NC(=O)COC(=O)c3ccco3)c(C#N)c2-c2ccc(OC)cc2)cc1 3357943 UFVRFVGRIYUIDE-UHFFFAOYSA-N 472.453 4.891 30 40 JJEB COc1ccc(C)cc1-n1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O 3492536 QNNMWZKWMURZJU-UHFFFAOYSA-N 484.581 4.742 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)nc2sc3c(c2c1=O)CCC3 3542861 OEFVERLMEHHWGO-KRWDZBQOSA-N 483.659 4.705 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1c(F)cccc1Cl 4767580 JXGOACCDDLZCBJ-QVEDNJKPSA-N 475.944 4.578 30 40 JJEB COc1ccccc1[C@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2 6281074 VIJXOBCPIKMBDY-QYBDOPJKSA-N 469.541 4.992 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 9425092 ZNOJQJUYDRXOOH-VWLOTQADSA-N 489.524 4.894 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCCCC)c(OC)c2)S/C1=N/S(=O)(=O)c1cccs1 16755138 WBPWGAARHXNXOU-HIZKOGFASA-N 492.644 4.783 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33803836 VWLUKGSTPTXSOM-GOSISDBHSA-N 493.633 4.565 30 40 JJEB COc1ccc(C(=O)/C=C/Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c(OC)c1 100331612 DCFIELGBKQRTCL-CCEZHUSRSA-N 452.532 4.622 30 40 JJEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(O)cc2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1 102866211 NGHCAZNONKLAJQ-UUALVTFQSA-N 492.531 4.988 30 40 JJEB C#CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1OCC 408882923 OPXVUUCBMOTUNU-UHFFFAOYSA-N 482.561 4.846 30 40 JJEB CCOc1cc(/C=N/c2cc(C)nn2-c2ccccc2)c#cc1OS(=O)(=O)c1ccccc1 408958572 ZBFQFITZCHSPDW-NLRVBDNBSA-N 459.527 4.698 30 40 JJEB CN1C(=O)/C(=C\c2cccc3ccccc23)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409168844 NFMHZBNUNGPVKV-LQLRGMOSSA-N 457.555 4.546 30 40 JJEB COC(=O)COc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1 409278560 GBZRPHLVXFVLCK-UHFFFAOYSA-N 499.567 4.938 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2ccc3c(c2)OCO3)c(Cl)c1 409351835 BCVNGYMRXWAJEW-UHFFFAOYSA-N 484.295 4.599 30 40 JJEB C=CCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1\SC(=S)N(C)C1=O 2960900 LYBYTSCDIXSPJA-ZHZULCJRSA-N 456.545 4.612 30 40 JJEB C=CCn1c(SCC(=O)c2c(C)[nH]c(C(=O)OCC)c2C)nc2sc3c(c2c1=O)CCCC3 3165680 CFQWKIQSFQQMIT-UHFFFAOYSA-N 485.631 4.619 30 40 JJEB COC(=O)/C(=N\OC(=O)Nc1cccc(C(F)(F)F)c1)c1ncc(C(F)(F)F)cc1Cl 8782069 HHSNQUTZGQDGHC-WKIKZPBSSA-N 469.725 4.898 30 40 JJEB CC(=O)Nc1ccc(N/N=C2\C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2C)cc1 8861100 IPYIOMPHFUURCL-XHPQRKPJSA-N 497.378 4.722 30 40 JJEB Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(Cl)cc4Cl)n(CC(C)C)c3nc12 9222240 LJIONSVGVNXODL-XHLNEMQHSA-N 480.355 4.533 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 9232932 JKOBUOXPMMFOBM-IUKMQXEJSA-N 480.605 4.556 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCC)cc2)cc1 9240326 SYQORLFHLYSAPO-RUZDIDTESA-N 470.525 4.824 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3cccc(Cl)c3)ccc2O1 9359766 XSTVRGWUVNVOOX-CMJOXMDJSA-N 460.917 4.837 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1-c1ccccc1 9448716 VGMPZXCOALNYNL-UHFFFAOYSA-N 490.370 4.775 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1 9547621 HHEOONDOQXWJSV-WNSKOXEYSA-N 462.502 4.673 30 40 JJEB Cc1ccc(/N=C2\S[C@@H](CC(=O)NCc3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 12797710 FYWJYHPRVXXGTB-HZVWYJMBSA-N 487.581 4.562 30 40 JJEB COC(=O)c1c(/N=C/c2cc(Br)cc(Br)c2O)sc2c1CCN(C)C2 19995922 GSZOIYOWDCZRRI-IFRROFPPSA-N 488.201 4.504 30 40 JJEB C=CCc1cc(C(=O)Nc2ccnn2Cc2ccc(Br)cc2)cc(OC)c1OC 26865563 WVRYUBJXXRZIKG-UHFFFAOYSA-N 456.340 4.692 30 40 JJEB COc1ccccc1NC(=O)COc1ccc(/C=N\Nc2nc3ccccc3s2)cc1OC 35415582 POQFGOHZRMXJRC-QFEZKATASA-N 462.531 4.777 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C/c2cccc3c(Br)ccc([N+](=O)[O-])c23)c([N+](=O)[O-])c1 68563265 WYSNQULQYZQYPZ-DJKKODMXSA-N 460.200 4.773 30 40 JJEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc(C)o2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1 102486014 BGBFVLRXMYQOIG-NHFXJNLRSA-N 464.474 4.972 30 40 JJEB O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1 102495602 FGOZJTXOJRXJDF-ISYIFQNYSA-N 476.754 4.703 30 40 JJEB CCOCCCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1cc(C)cc(C)c1 103370750 ICSANSFNGXLLNV-JXDROGBKSA-N 484.578 4.599 30 40 JJEB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)c(C)c2)cc1 222764339 YVOQKXSBYHSACX-UHFFFAOYSA-N 475.570 4.677 30 40 JJEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223170943 WMJGVBROAYGSSJ-DEOSSOPVSA-N 480.967 4.800 30 40 JJEB COc1cc(/C=N\Nc2nc3ccccc3s2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 409067532 YSGGSOQSTKUKFY-CFRMEGHHSA-N 477.502 4.677 30 40 JJEB C#CCOc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409301891 BRQIXKCTFVQXJU-UHFFFAOYSA-N 464.909 4.900 30 40 JJEB COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1O 409334411 LIWQKSXYOOBQDR-UHFFFAOYSA-N 456.340 4.803 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 863425 CEBHQHDTSCPOPF-RXFWQSSRSA-N 461.558 4.937 30 40 JJEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 2618700 RQWNNDPAGKAWCK-XMMPIXPASA-N 478.599 4.854 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2765331 GGAWASQNOTUBQO-IQGLISFBSA-N 476.529 4.918 30 40 JJEB CCN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1cccc(F)c1 6512932 LRYMZIQDOPTQCD-LTUQMTLXSA-N 450.333 4.568 30 40 JJEB CCc1c(C)sc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1C(N)=O 8397857 ICTQKFBKWBAYGA-UHFFFAOYSA-N 492.310 4.555 30 40 JJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4c(OC)cccc4OC)ccc3C2=O)c(OC)c1OC 11869611 SZYRKOOIEWOVRT-XKZIYDEJSA-N 492.480 4.565 30 40 JJEB biogenic C=CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)nnc1C1CC1 12780553 WPCKMVVWJOBSJB-MRXNPFEDSA-N 455.634 4.935 30 40 JJEB C=CCNC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1CCc1ccc(F)cc1)CCCC3 16906319 AJARBZCJRFHHIT-HNNXBMFYSA-N 471.623 4.501 30 40 JJEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cc(Br)cc(Br)c1O 59105716 ADRKNXOSKMQMCI-AWNIVKPZSA-N 472.133 4.948 30 40 JJEB C=CCOc1ccc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1Br 59135761 MTFTWPMSRHZEGA-JLHYYAGUSA-N 461.312 4.825 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1Br 59136045 BRZZFWXMLJZKRF-XYOKQWHBSA-N 493.741 4.925 30 40 JJEB CCOc1ccc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(OC)cc2)cc1 62630767 ASJMLZUKSYITKL-LFVJCYFKSA-N 484.534 4.639 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)cc1 95483791 UGXVSYQDRULLKI-DEOSSOPVSA-N 459.546 4.649 30 40 JJEB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)cc1 225982820 MKSULVFHNJHFRN-UHFFFAOYSA-N 459.571 4.557 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1 408879146 BARSNWYZXAHMTG-BFOXXBLFSA-N 476.960 4.705 30 40 JJEB CCN1C(=O)/C(=C\c2cc(Br)c(O)c([N+](=O)[O-])c2)S/C1=N/c1ccc(F)cc1 409243578 SSSMONLWJOMDPF-FREDXINFSA-N 466.288 4.826 30 40 JJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1ccccc1 409357350 IOWFCIXBYHOMBK-UHFFFAOYSA-N 494.345 4.725 30 40 JJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@H](O)COc4cccc5ccccc45)[C@H]3C[C@@H]12 9034008 AYWGUJVWIMXXNN-VUXWGUROSA-N 463.618 4.826 30 40 JJEB biogenic CCCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(OC(F)F)cc1 9373336 FGUHTJNSHWTILW-YEUWRSSNSA-N 478.477 4.567 30 40 JJEB COC(=O)c1c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)sc2c1CC[C@H](C)C2 9934832 DCWNZRFHZMOUHA-BERGCFNWSA-N 453.314 4.786 30 40 JJEB Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1 13027178 MLCNRKSBZFMRKF-FQEVSTJZSA-N 479.631 4.794 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccc(O)c3)c2c1 35165153 DBVNIVXNAVJSPX-VWLOTQADSA-N 486.499 4.842 30 40 JJEB CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N/Nc1ccccc1Br 100507666 AXHCULGGTKATGK-HAVVHWLPSA-N 485.323 4.671 30 40 JJEB C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccco1 100714070 JTGQODPDEJJGJL-UHFFFAOYSA-N 485.540 4.826 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)OCCC)c2)nnc1-c1ccccc1O 408599813 LGDUAKHJVLVSBV-UHFFFAOYSA-N 486.981 4.788 30 40 JJEB Cc1ccc(C)n1-c1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 408739832 AVMCMLSIWZSJEC-ORBAKXMTSA-N 495.402 4.623 30 40 JJEB CCCOc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCC 408937754 JSJJDEZBTPKEGA-JAIQZWGSSA-N 467.276 4.899 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC#N 409297093 VXFYZSYSNPMXAS-UHFFFAOYSA-N 473.758 4.894 30 40 JJEB COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc3c(c2)OCCO3)C4=O)cc1OC 1082732908 BVWBMEVENGSPED-AMAFCZHPSA-N 486.476 4.532 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC(=O)O 1531350899 DKGYDKNLURCTJT-LYORIEDSSA-N 492.757 4.672 30 40 JJEB COC(=O)/C(=N\Nc1ccc(OC)cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 2202734 XUWYVQUXFSIZAF-HPNDGRJYSA-N 459.531 4.634 30 40 JJEB C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccccc5Cl)o4)c(=O)n3n2)cc1 3651173 HHWNONPAFUSINY-STZFKDTASA-N 461.930 4.844 30 40 JJEB COC(=O)c1cc(O)c2c(c1C(=O)OC)C[C@H]1[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C 8615958 RISQLSDJKWUXJZ-LRLQUIJMSA-N 452.547 4.511 30 40 JJEB COc1ccccc1[C@H]1C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1c1cc(C)on1 8996345 UGIBYNHNYLUFAH-IBGZPJMESA-N 469.291 4.537 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccccc1 9046865 XPPBRJKYLBPYBA-HOGKFDNTSA-N 456.970 4.502 30 40 JJEB C=CCOc1c(Br)cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OC 9296162 HZXDBIAPOPUPMV-ATVHPVEESA-N 465.413 4.755 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 9313272 YLGFCMJGGRHKHT-DWXRJYCRSA-N 468.553 4.855 30 40 JJEB CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c1 9458824 LBZBTJRNMDNGCU-VWLOTQADSA-N 495.572 4.642 30 40 JJEB CCOC(=O)/C(C)=N/Nc1ccc([C@](C#N)(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1 11692138 DMQSXSCAZLKABZ-SECKTWPTSA-N 470.485 4.638 30 40 JJEB CCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccc(CC)cc3)NC2=O)cc1Br 15223267 JVGDZBXTRHEWIC-UNOMPAQXSA-N 489.391 4.845 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(F)cc1 20390913 ZZJYGABISIUHQQ-QHCPKHFHSA-N 454.542 4.533 30 40 JJEB O=C(C1=CN(c2ccc3c(c2)OCCO3)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1 32984235 XYAGHPAWFCMAJZ-UHFFFAOYSA-N 453.903 4.761 30 40 JJEB COCc1c(C#N)c(O)nc(/C=C/c2ccc(-c3ccc(Br)cc3)o2)c1[N+](=O)[O-] 35144647 WCAUCVZBNMSVEO-SOFGYWHQSA-N 456.252 4.906 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 103540152 SKWAJJJRSIJPEX-ZVMZYOESSA-N 466.537 4.959 30 40 JJEB C=CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 408596689 STXBHJAVNHSNFO-UHFFFAOYSA-N 452.536 4.531 30 40 JJEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Cl)c1OCC 408795850 MUYPLOHZJZNPJC-FQEVSTJZSA-N 453.922 4.879 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1ccccc1Cl 408872534 FXJDEFUSSKAETA-PLTCLBSDSA-N 476.960 4.705 30 40 JJEB CCOc1cc(/C=N\Nc2nc(C)cc(COC)c2C#N)ccc1OCC(=O)Nc1ccccc1C 409008550 XRMXJUVPCONSSO-FDVSRXAVSA-N 487.560 4.579 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccc(N4CCCCC4)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)O 409013924 ONPALGSNWQGWCS-NZMVFNOISA-N 495.601 4.771 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 708047 JETRVMCEHPSUHM-FQRUVTKNSA-N 475.541 4.545 30 40 JJEB C=CCNC(=S)NNc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 1806019 YEKSBAKGAJELGQ-UHFFFAOYSA-N 485.657 4.694 30 40 JJEB COc1ccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccccc2)cc1 2424794 KOXRIOKAQNIFDK-QHCPKHFHSA-N 482.540 4.879 30 40 JJEB COc1ccc(/C=N/OCC(=O)N(Cc2ccc(Br)cc2)c2ccccc2C(=O)O)cc1 3170813 KNHBFHDEHIFRHX-VULFUBBASA-N 497.345 4.740 30 40 JJEB C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C2=C(N=3)c3ccccc3CC2)cc1 3770337 KVLAZPAXPQHNKG-ZIRCPPMYSA-N 488.612 4.639 30 40 JJEB COc1ccccc1C(=O)/N=C(/NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 8758657 CQMIPGOJFGGFNF-UHFFFAOYSA-N 476.968 4.677 30 40 JJEB COc1cc(OC)c(OC)cc1/C=C1\CCC/C(=C\c2cc(OC)c(OC)cc2OC)C1=O 8766754 QOQLPPVRTBCSGN-OTYYAQKOSA-N 454.519 4.958 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cc(OC)ccc2OC)cc1 9008676 SXYIUZQXHUKUPJ-QFIPXVFZSA-N 494.569 4.959 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1 9244026 TZXQZFXPXSPNHK-VWLOTQADSA-N 488.540 4.753 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C)cc1 9272364 VNDMCSKGDHUXFB-DEOSSOPVSA-N 451.563 4.953 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccccc1OC(F)F 9403181 WQRAJYQRPBAXKR-UHFFFAOYSA-N 474.533 4.938 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 9424079 UNHSMQQKJQVGSO-HFJWLAOPSA-N 482.536 4.748 30 40 JJEB O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cc2ccccc2oc1=O 10034874 DGLUCFJMIWMKLJ-UHFFFAOYSA-N 468.490 4.949 30 40 JJEB CCN1C(=O)C[C@@H](C(=O)Nc2cccc(OC)c2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 12470059 PJASSAOOXHRYBC-GFDWPABASA-N 468.362 4.688 30 40 JJEB CCOc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)ccc1OC(F)F 13572347 SPRJOUGLVWQZCO-UHFFFAOYSA-N 467.472 4.747 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccc(Br)cc1 14081389 FZFYILVOROZLCH-UHFFFAOYSA-N 459.369 4.633 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc2c(c1)OCO2 19830824 QTTISCKOEKCILQ-HJPURHCSSA-N 451.906 4.603 30 40 JJEB CCOc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1 20575805 TULKTQJHMRFYCY-MOSHPQCFSA-N 458.536 4.772 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCCC[C@@H]2c2nc3ccccc3s2)n(C[C@H]2CCCO2)c1C 24993508 CWMWMTZTNVXTND-DENIHFKCSA-N 477.634 4.931 30 40 JJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C 40978237 YMKXIIYTUPSFBR-UHFFFAOYSA-N 452.580 4.906 30 40 JJEB COc1cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)ccc1OC(=O)c1ccccc1F 59597025 JDELGUFENHNVFS-UHFFFAOYSA-N 477.455 4.847 30 40 JJEB C=CCOC(=O)NC1CCC(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC1 91690031 ZZNXTAUNBGBATK-ZPHNUYGRSA-N 492.572 4.839 30 40 JJEB O=C(O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N\c2ccc(OC(F)(F)Cl)cc2)S1 100145276 DWIUVBLOFFSPBB-UAFKWENTSA-N 454.882 4.503 30 40 JJEB CCc1cc(C(=O)OC)c(NC(=O)[C@@H]2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)s1 100896313 OXLQNTVEGQTYCQ-ZFZZVZNFSA-N 479.583 4.872 30 40 JJEB Cc1sc2nc(-c3s/c(=N/C(=N/c4ccccc4)c4ccccc4)n(C)c3N)[nH]c(=O)c2c1C 101295113 ISSQJODNBASCKL-SAZWMSFSSA-N 486.626 4.930 30 40 JJEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102527443 YBXPZPYYKNMYJX-LFVOPCPISA-N 494.525 4.910 30 40 JJEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1CCC(CCCC2CCN([C@H]3/C(=N/O)[C@H]4CC[C@H]3C4)CC2)CC1 257345354 PWOVOQUQSFSBBG-KVFNOYKKSA-N 456.675 4.838 30 40 JJEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 408588111 HVWFPMJTNBAJSV-QNDZETBZSA-N 454.357 4.788 30 40 JJEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(Cl)c2)C(=O)NC1=S 408903329 QURBEIDOHGCPRK-CXUHLZMHSA-N 461.370 4.694 30 40 JJEB CCN1C(=O)/C(=C/c2cccn2-c2ccc(OC)cc2)SC1=Nc1ccc(N2CCOCC2)cc1 408950526 GAVVHMRLOVJFTL-PAPBZEPUSA-N 488.613 4.946 30 40 JJEB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 409164756 NKLVPIKBOGYPRB-SRZZPIQSSA-N 488.481 4.899 30 40 JJEB C=CCOc1c(CC=C)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409301778 GFTSBBQMFWQVQC-UHFFFAOYSA-N 468.351 4.652 30 40 JJEB CCCCCCCCC[N@@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@@H]3[C@@H]5O)[C@@H](CC)[C@H]2O 504316759 HULQLTYDKCDRDQ-HYKUEUAASA-N 453.691 4.820 30 40 JJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3ccc(F)cc3)ccc2C1=O 2418592 YBXAFALITSAXKU-KSEXSDGBSA-N 450.418 4.687 30 40 JJEB CCOc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)cc(I)c1OCC 9233678 YLQOMSTUJCHKDQ-SFQUDFHCSA-N 494.354 4.980 30 40 JJEB COc1cc([C@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3onc(C)c32)ccc1O 13552866 ZUAJOJPWYWRXNU-UPCLLVRISA-N 462.502 4.673 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2)nnc1[C@@H]1COc2ccccc2O1 14077859 IYSVVJDGTCPTLS-KUHUBIRLSA-N 456.955 4.749 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2Cl)cc1OC 15920284 VAZCQBJSCLHWMS-JOCHJYFZSA-N 467.905 4.771 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc(Cl)c2)cc1 16734880 GSRFBONJSMPCDI-HSZRJFAPSA-N 468.981 4.825 30 40 JJEB O=C(NC1CCCCC1)N(Cc1ccco1)C[C@@H](O)CON=C1c2ccccc2-c2ccccc21 17200448 RBQCJSXXEVUQPW-OAQYLSRUSA-N 473.573 4.934 30 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COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2cccc([N+](=O)[O-])c2)c1C 408799262 YNDAWXZYOXSDGU-HSZRJFAPSA-N 469.497 4.744 30 40 JJEB O=C(Cn1cc(/C=N\c2ccc(Br)c(Cl)c2)c2ccccc21)N1CCOCC1 408843617 GNRLIXIHWIPIRS-MSXFZWOLSA-N 460.759 4.667 30 40 JJEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1OCC#N 409342169 CLZJRPNCYMENQY-HMAPJEAMSA-N 479.558 4.786 30 40 JJEB CCCCCCCCC[N@@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@@H](CC)[C@H]2O)[C@H]3[C@H]5O 504316758 HULQLTYDKCDRDQ-HRELHPPASA-N 453.691 4.820 30 40 JJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)cc1 1081801606 ZMMINDQNYHFMMY-DZHDYZGWSA-N 480.472 4.958 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(C)cc2)nc1C 2703900 HYLAXWCGBLNYIB-FQEVSTJZSA-N 472.522 4.959 30 40 JJEB O=C1c2ccccc2C(=O)c2c(NC(=O)C(F)(F)[C@]3(F)OC(F)(F)C(F)(F)C3(F)F)cccc21 8386322 NYKVMWUWCMBWDX-IBGZPJMESA-N 497.269 4.595 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)c1 9236781 JWCOGVHLAAXCKM-NRFANRHFSA-N 479.330 4.631 30 40 JJEB Cc1cc(N2CCOCC2)ccc1/C=C1/S/C(=N\c2ccccc2)N(C[C@H]2CCCO2)C1=O 9262888 FIMSURPGNXQAAE-NLETVWIESA-N 463.603 4.615 30 40 JJEB CCOc1ccc(N2C(=O)C(=O)/C(=C(O)/C=C/c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 9350858 JXKUGMJAJBEDHL-CMECYCPCSA-N 471.509 4.982 30 40 JJEB COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)cc1OC 9419478 OKSGCVKDNRCOJJ-UUYOSTAYSA-N 472.902 4.741 30 40 JJEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/NCc3ccc(Cl)cc3)c2C)cc1[N+](=O)[O-] 10118979 XTDHCUCWFGDKCH-VULFUBBASA-N 454.914 4.956 30 40 JJEB COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2 13059419 VIJXOBCPIKMBDY-HFJWLAOPSA-N 469.541 4.992 30 40 JJEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccco2)cc1 17953102 MIRSINXPRKRHBF-HZYJKNPPSA-N 453.495 4.588 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C 33706926 OMGTWEHVMIEVKS-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I 59105878 HSWJTEYVIAVALA-MHWRWJLKSA-N 468.291 4.721 30 40 JJEB CS(=O)(=O)c1cc(C(=O)Nc2ccccc2COc2ccc(CC#N)cc2)ccc1Cl 59799167 SVLNBXQQLSAYGR-UHFFFAOYSA-N 454.935 4.641 30 40 JJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCOC)ccc1O 102528089 INJQRIHGADSSFK-NPJIAGGLSA-N 497.588 4.592 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 102642125 OIICJZKHDXMTMC-IOUQRVAPSA-N 468.553 4.698 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 108083388 FWNPFMGUHLMMGW-RTBURBONSA-N 458.628 4.537 30 40 JJEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1 408886888 JQUJDOMRMDPBKJ-OEAKJJBVSA-N 450.407 4.567 30 40 JJEB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N 409168814 UFPZADXZVRGEGR-CIAFOILYSA-N 459.889 4.897 30 40 JJEB C=CCc1cc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc(OCC)c1OC 409332554 QFBRNTMCLIPCFQ-RGVLZGJSSA-N 455.557 4.957 30 40 JJEB CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CCCCCC2)C(F)(F)F 2228545 CTUPETODBHMOLQ-JOCHJYFZSA-N 479.524 4.942 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)[C@]2(NC(=O)c1cccs1)C(F)(F)F 2382201 KCXKMHROMQGRBF-NRFANRHFSA-N 466.456 4.608 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(OC(C)C)cc1 8897208 BEOZODYLAMHOLG-IUKMQXEJSA-N 464.606 4.936 30 40 JJEB N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1nc2c([N+](=O)[O-])cccc2s1 8965046 BMIDGMVLVHIOCC-UHFFFAOYSA-N 453.530 4.930 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 9135490 HCIXHNGKGKUQSK-QFIPXVFZSA-N 494.569 4.959 30 40 JJEB COCCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)S/C1=N\c1ccccc1 9311579 IRKFOPITTAFESY-ZRDURMIVSA-N 487.581 4.955 30 40 JJEB CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1O 9836740 BEQQSKJCJFDMOE-VTOVKPRRSA-N 456.926 4.675 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(-c3nccs3)c2C)nnc1[C@H]1COc2ccccc2O1 9882291 ANGJTFMGQDRMLY-OAQYLSRUSA-N 493.614 4.816 30 40 JJEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1cc(Br)ccc1O 15018435 KZBNNKOHOLEGRZ-ZSOIEALJSA-N 454.143 4.809 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]n(-c4ccccc4)c(=O)c2[C@H]3c2cccnc2)cc1OC 18198559 XXNXUKUCJDCAND-DFBJGRDBSA-N 494.551 4.536 30 40 JJEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)n1 24284836 RRWOQEPRUHMWOM-KRWDZBQOSA-N 463.481 4.508 30 40 JJEB Cc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)c(C)n1-c1ccc(Cl)cc1 33499121 MMVZTUACXKKUMF-WMPMWDHYSA-N 479.993 4.698 30 40 JJEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)ccc1O 100885220 OATIGDYYXJZBSP-HXUWFJFHSA-N 495.988 4.994 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@H]2c1ccc(O)cc1 100888095 SPWVVPLFSHZPTJ-FQEVSTJZSA-N 459.571 4.968 30 40 JJEB C=CCN1C(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)S/C1=N/S(=O)(=O)c1ccc(F)cc1 100973651 PGVARVHCZISXOK-NNUFAODUSA-N 497.617 4.827 30 40 JJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)ccc1O 104066948 RYRKFAWYKPKLHS-GHNGSUTGSA-N 456.907 4.527 30 40 JJEB CCOC(=O)CN1C(=O)S/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc23)C1=O 409048125 QHJOWXDGPDQUBQ-YDZHTSKRSA-N 472.522 4.890 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(Cl)c(Cl)c1 409405599 IBCIEAQXUKYKRW-WZBLMQSHSA-N 486.311 4.622 30 40 JJEB CN(CC(=O)C1=C(c2ccc(Br)cc2)C(=O)c2ccccc2C1=O)c1ccccc1 779659 OTGSJYBNMLBFGK-UHFFFAOYSA-N 460.327 4.987 30 40 JJEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OCc1ccc(C)cc1 2078447 HPDDNFLKRKTJBK-AFUMVMLFSA-N 458.967 4.857 30 40 JJEB C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)/C=C/c2ccc(-n3ccnc3)cc2)cc1OC 8825437 BRHGNASTWYOIJP-RDSFPOOSSA-N 473.573 4.667 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)Nc2nnc(C3CCCCC3)s2)nnc1-c1cccnc1 8883121 IQLNPQFIIUDMTE-CQSZACIVSA-N 455.613 4.545 30 40 JJEB COc1ccc(/N=C2\S[C@@H](C(=O)NCCc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 13940976 UONCUYJRWZEJEE-FJOMVMCCSA-N 491.588 4.715 30 40 JJEB O=[N+]([O-])c1ccc(N2CCN(c3ccc(/C=N\c4cccc5nsnc45)cc3[N+](=O)[O-])CC2)cc1 16430856 MDHAUQZZDPYIGH-IWIPYMOSSA-N 489.517 4.585 30 40 JJEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)ccc1OCC(C)C 17123663 WARZSJQACXQIKA-DEOSSOPVSA-N 450.579 4.560 30 40 JJEB biogenic C=CCN1CC(Oc2ccc(OC)cc2)=NC(SCC(=O)Nc2ccc(C(C)C)cc2)=N1 57401540 BIEQLZPTNBEHKF-UHFFFAOYSA-N 452.580 4.740 30 40 JJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1 101294324 JEFLSTJLACALOR-CJJGVWJISA-N 483.520 4.645 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2OC)cc1 102873908 DGKIJJXDSSOQAK-NPJIAGGLSA-N 489.524 4.737 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C 102876358 NUJFSZIOAZGBQK-AYWGPLOBSA-N 470.997 4.811 30 40 JJEB COc1ccc(-c2csc(C3=C(N)N([C@H](c4nc5ccccc5[nH]4)C(C)C)CC3=O)n2)cc1 218303999 RISJUGDJQCTYHA-QFIPXVFZSA-N 459.575 4.604 30 40 JJEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1 408547237 XHYNLAWPADNWTI-UHFFFAOYSA-N 477.586 4.581 30 40 JJEB C=CCOc1ccc(/C=C(\Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)O)cc1OCC 408633513 NSRJDIPDBUEGHX-NHDPSOOVSA-N 483.546 4.670 30 40 JJEB Cc1cccc(COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cn3)cc2I)c1 408750097 KKTXMTBZMLEDKE-KSEXSDGBSA-N 488.285 4.928 30 40 JJEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=C1\SC(=Nc2cc(C)c(Br)c(C)c2)NC1=O 408753173 DXTJJRJKXJDGMY-PBXDPIQXSA-N 483.391 4.839 30 40 JJEB O=C1NC(=Nc2cccc(C(=O)O)c2)S/C1=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 408812395 OPXJSKMTFTWYPM-ZDLGFXPLSA-N 468.874 4.888 30 40 JJEB CN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)S/C1=N/c1ccc(N2CCOCC2)cc1 408929275 UEUWPJQSCWWCOX-NEWZVLFWSA-N 489.553 4.715 30 40 JJEB C#CCOc1c(Br)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OCC 408960649 HPAGYOHJUVOIDB-CPNJWEJPSA-N 487.375 4.760 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)S2)cc1 408963608 CSWJGJZZFPTPMV-UDWIEESQSA-N 451.460 4.764 30 40 JJEB Cc1ccc(N2C(=O)[C@](NC(=O)c3c(F)cccc3F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2264619 SAVBESAQYCCMMI-DEOSSOPVSA-N 492.444 4.994 30 40 JJEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1cccc([N+](=O)[O-])c1)O2 2704765 YQZYIEUNADLJLD-UCQKPKSFSA-N 467.437 4.850 30 40 JJEB N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1 3199257 FDJWUQLFGFALCI-UHFFFAOYSA-N 489.582 4.520 30 40 JJEB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3sc4c(c3C#N)CCC4)nc2s1 3451563 QDGQLQMCAOYITP-UHFFFAOYSA-N 496.639 4.814 30 40 JJEB CCCCOc1ccccc1[C@H]1C(C(=O)O[C@@H](C)CC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 4766273 VVGKVIVMULHCIP-KGSVPTONSA-N 483.605 4.820 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 6162736 OOHLXIMQUPMQKM-QFIPXVFZSA-N 464.905 4.531 30 40 JJEB CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(C#N)cc2)n2nc(-c3cccs3)nc2N1 8436914 JQCNBAONEJGGNM-NRFANRHFSA-N 456.506 4.945 30 40 JJEB N#Cc1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1 8952869 WSUHAAPILZGRQG-UHFFFAOYSA-N 484.509 4.651 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1OC 8990510 QMRCKBSGAQGXAA-OWJWWREXSA-N 492.528 4.681 30 40 JJEB COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccccc2)cc1 9122314 MKYDNTYRLMFLKT-UGSMRDLSSA-N 489.553 4.554 30 40 JJEB N#CCCn1cc([C@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c(-c2ccc(Cl)cc2)n1 9157534 ZYQBVULXZMYWSN-DVECYGJZSA-N 461.953 4.863 30 40 JJEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2ccccc2Cl)c([N+](=O)[O-])c1 12564995 IZVJAHBFTNUTCB-OEAKJJBVSA-N 474.926 4.894 30 40 JJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccn1 35164691 CVMCQZUXGXZNAN-DEOSSOPVSA-N 494.592 4.860 30 40 JJEB COc1cc(/C=C/C(=O)c2ccncc2)ccc1OCC(=O)Nc1ccc(Br)cc1 95351088 LNIOZADWKOSECW-KRXBUXKQSA-N 467.319 4.766 30 40 JJEB CCOC(=O)c1c(NC(C)=O)sc2c1CCC/C2=N/C(=O)Oc1ccc(Br)cc1 97965277 DCLDKGSZXYPVFI-HAHDFKILSA-N 479.352 4.970 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccccc1Cl 408722813 GOJNTGXURJOCON-DRBRCIGKSA-N 476.960 4.849 30 40 JJEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1OCC 408763865 KWUSPPULKFXBSX-VXLYETTFSA-N 453.249 4.509 30 40 JJEB CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Br 408795032 KWUJHEDZNLMDKT-XAEZOWLJSA-N 461.337 4.780 30 40 JJEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OCC 408993626 WVANZKKQHYFKLC-UNOMPAQXSA-N 460.939 4.572 30 40 JJEB CN1C(=O)/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)S/C1=N\c1ccc(Br)c(Cl)c1 409087314 CBZLERDLDZJRHD-UPBOQZGBSA-N 491.798 4.527 30 40 JJEB CCOC(=O)COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br 409095058 GMZNDSOPXNXCGV-NUGSKGIGSA-N 490.232 4.764 30 40 JJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1ccccc1F 409343882 JDDMDFAUQULIPY-UHFFFAOYSA-N 467.884 4.755 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409346271 LZCJHILCWQMIKP-LJQANCHMSA-N 463.607 4.611 30 40 JJEB C#C[C@@](C)(CC)NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 1073233 GYXMUIFHQHNZMU-KRWDZBQOSA-N 471.302 4.771 30 40 JJEB Cc1nn(CSc2nnc(C)n2/N=C/c2ccc(-c3cccc(Cl)c3)o2)c(C)c1[N+](=O)[O-] 2732347 GBYQMSSLFFNACK-LSHDLFTRSA-N 471.930 4.853 30 40 JJEB COc1cc(/C=C2/S/C(=N\c3ccccc3C)NC2=O)cc(Br)c1OCC#N 8444319 FLBIXQDMYPTBLE-GZTJUZNOSA-N 458.337 4.560 30 40 JJEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCc2c[nH]cn2)cc1 9356383 LNGBQWYZSHIVFW-NDEPHWFRSA-N 483.616 4.693 30 40 JJEB Cc1nn(-c2ccccc2C(=O)O)c2c1[C@@H](c1ncc[nH]1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18198901 KYSNMWFLIUPIHS-JLCFBVMHSA-N 471.542 4.622 30 40 JJEB FC(F)(F)c1cccc(Nc2nc(N/N=C\c3ccccc3Cl)nc(N3CCOCC3)n2)c1 34107373 SXWGSISCHACLPB-ZMFRSBBQSA-N 477.878 4.570 30 40 JJEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccnc3)sc2c1 102771471 NQEBRQKVMMTXFO-PNHZJWGWSA-N 483.549 4.949 30 40 JJEB CC(=O)Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 409276778 WIMKFAHVFHPRAM-UHFFFAOYSA-N 451.404 4.890 30 40 JJEB CC(C)(C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 409403032 GUSXREZNDHOFDX-GVAFMPQTSA-N 496.199 4.530 30 40 JJEB O=C(C1=C(O)C(=O)N(c2nncs2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1 934467 ILGXEGIKCWYAJL-HNNXBMFYSA-N 450.278 4.767 30 40 JJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1 2416480 MMRKVPSMZUHQAP-HSZRJFAPSA-N 466.541 4.891 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2765330 GGAWASQNOTUBQO-CJAUYULYSA-N 476.529 4.918 30 40 JJEB CC(=O)O[C@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C 4995384 YJXDGWUNRYLINJ-PCYULQIKSA-N 482.573 4.561 30 40 JJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)ccc1O 9313049 NLMXJSSXCHRBKO-MRDQGFSESA-N 485.536 4.545 30 40 JJEB biogenic CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 9424058 GFFMRZOELPOCND-HFJWLAOPSA-N 484.552 4.972 30 40 JJEB COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)c(Br)cc1OCC#N 15931999 SZCXKOSJCARUGF-MFOYZWKCSA-N 478.755 4.905 30 40 JJEB O=C(CSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1)NC[C@@H]1CCCO1 59474835 ZQTGOOPFGHCBKA-VYPBGABDSA-N 461.996 4.793 30 40 JJEB C=CCN1CC(Oc2ccc(Br)cc2)=NC(SCC(=O)Nc2ccc(CC)cc2)=N1 62750965 KTVBXHVBBUYKBF-UHFFFAOYSA-N 487.423 4.933 30 40 JJEB COc1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)cc1OC 100305796 SJDPBMLWWOELRN-LGUFXXKBSA-N 471.623 4.619 30 40 JJEB Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)c(C)c1 100822380 SQJSGUXHLPYCJY-SLMZUGIISA-N 474.538 4.680 30 40 JJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)ccc1OCC(C)C 102175303 ZDJXQCCRZACXEA-NXLSWJSLSA-N 468.569 4.542 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1ccccc1C 107678364 TUEWMBNCCZJAQI-INIZCTEOSA-N 469.998 4.648 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OCC)cc2)c1 408627351 ZMDWPRGTWGDVFY-UHFFFAOYSA-N 480.586 4.793 30 40 JJEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1ccc(OC)cc1 408898451 LLBWNLNZRNEOEB-ZVHZXABRSA-N 480.433 4.576 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)cc1OC 408933063 HDVNXGUPYRXTDA-BNUIPMERSA-N 486.977 4.620 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3cccc(F)c3)c(OCC)c2)C1=O 409089385 ICYUUGFKFFSCLO-STZFKDTASA-N 499.560 4.761 30 40 JJEB COc1cc(OC)c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br 409167789 NEMTXVDSHSGZKV-QGMBQPNBSA-N 459.321 4.574 30 40 JJEB CC(C)/N=C1\S/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)C(=O)N1C(C)C 409203076 VYDDKZWQHAYTPG-NBUUZRHISA-N 475.792 4.655 30 40 JJEB C=CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OCC 409246688 AITKVMCORWJNQT-YBFXNURJSA-N 471.351 4.814 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(O[C@@H](C)C(=O)O)cc3)cc12 409278185 DQGOPWQCRPEVHS-INIZCTEOSA-N 483.480 4.552 30 40 JJEB CCOC(=O)c1c(NC(=O)CSc2nc(C(F)(F)F)cc(C)c2C#N)sc2c1CCC2 663323 SMAKKGUPMPWLOV-UHFFFAOYSA-N 469.510 4.738 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 781313 JTVBLOUBEGUSPX-NSYGIPOTSA-N 451.519 4.530 30 40 JJEB Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C#N)nnc2N2CCCCC2)cc1 8720523 BZMCNIMYOAKFRE-UHFFFAOYSA-N 466.998 4.822 30 40 JJEB C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OCC 8845313 RIVILAPFFMNVQU-MHZLTWQESA-N 482.540 4.886 30 40 JJEB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2ncccc2C#N)cc1OC 9208936 MGMYHLBMPQZSJM-GOSISDBHSA-N 464.572 4.502 30 40 JJEB CC1=C(C(=O)c2ccccc2)[C@](NC(=O)CC(C)C)(C(F)(F)F)C(=O)N1Cc1ccccc1 12402716 GZDGWYBZWWKIEQ-XMMPIXPASA-N 458.480 4.649 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc3ccccc23)c(OC)c1 13554305 YWOAQTJLOSTIQA-MRDQGFSESA-N 452.514 4.864 30 40 JJEB CCN1C(=O)/C(=C/c2ccc(N3CCCC3)c(F)c2)S/C1=N\c1ccc(N2CCOCC2)cc1 13881374 PIYBJPUOMKOFNU-ULVCWHGLSA-N 480.609 4.886 30 40 JJEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)cc1 16734655 OFZKOWGYPCSSHV-CJAUYULYSA-N 479.573 4.804 30 40 JJEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 16735783 HERSFEKWAUSWRQ-DEOSSOPVSA-N 450.579 4.704 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3cccc4ccccc34)ccc2O1 16749945 NCAFNGXNIJVUQO-HIIGZGGBSA-N 469.537 4.921 30 40 JJEB N#Cc1c(N)nc(SCC(=O)Nc2ccc(Br)cc2)c(C#N)c1-c1cccs1 19852248 UVPIJUHXQUSOFX-UHFFFAOYSA-N 470.377 4.629 30 40 JJEB COc1cc(/C=N/n2cnnc2SCc2ccc(Cl)cc2)ccc1OC(=O)c1cccnc1 23098971 YNCWOYFLPZAHAJ-KKMKTNMSSA-N 479.949 4.729 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Cl)cc2)c(C)c1 24080747 HPENQGNTUMARCG-HSZRJFAPSA-N 470.997 4.967 30 40 JJEB COc1ccc([C@H](C#N)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3Sc3ccccc3)CC2)cc1 49574679 SFYQSFXASMYMPM-DEOSSOPVSA-N 488.569 4.777 30 40 JJEB COc1cc([C@@H]2c3ccc4ccccc4c3Oc3nc(N)c(C#N)c(N)c32)cc(OC)c1OC 85409456 PMCIMURLCYPWOS-HXUWFJFHSA-N 454.486 4.583 30 40 JJEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 101864245 LIAGXIVRRHQKPK-NXLSWJSLSA-N 487.512 4.647 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1 102713419 FECQTPKUSHUVLR-IUKMQXEJSA-N 457.526 4.642 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccc(C(C)C)cc2)nc1C 102858312 GJHIRXUDCFNTJV-LFVOPCPISA-N 480.542 4.971 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC(C)C)c1 169939210 SIDRDUOBSCKSLB-NRFANRHFSA-N 488.378 4.851 30 40 JJEB C=CCSc1nnc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)s1 225793108 OHHWAQHWOBSWEM-UHFFFAOYSA-N 495.051 4.612 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(N5CCOCC5)cc4)c3C)S2)cc1 408771878 IWEAOUXOCYRATI-UQQQWYQISA-N 488.613 4.831 30 40 JJEB O=C1CCCC2=C1C(c1ccc(O)c([N+](=O)[O-])c1)C1=C(CCCC1=O)N2CCc1ccccc1 409041815 VTBXRHYVJKGNMT-UHFFFAOYSA-N 458.514 4.957 30 40 JJEB C=CCOc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409278057 CTYJQKJTCHWYNZ-UHFFFAOYSA-N 462.731 4.576 30 40 JJEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cc(OC)ccc2OC)cc1 625480 WZYDUMXYHQUGPB-XMMPIXPASA-N 459.498 4.804 30 40 JJEB Cc1c(/C=N/c2ccc(I)cc2)c(O)n2c(nc3ccccc32)c1C#N 820709 ASXVLRYCEPGIBO-FOKLQQMPSA-N 452.255 4.728 30 40 JJEB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 903521 NZOFRYIDESSACG-UHFFFAOYSA-N 467.620 4.728 30 40 JJEB C=C(C)Cn1c(SCC(=O)Nc2ccc(OC)cc2)nc2sc3c(c2c1=O)CCCC3 909646 MZCRUISKRGSZJD-UHFFFAOYSA-N 455.605 4.652 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nc2cc(Cl)ccc2c1=O 8982009 PUNSSSHRLMKSFX-UHFFFAOYSA-N 460.943 4.716 30 40 JJEB CN1C(=O)/C(=C\c2ccc(N3CCCCC3)cc2)S/C1=N\c1ccc(N2CCOCC2)cc1 9261485 BXRKAULGMYMKRX-GJHWIIEUSA-N 462.619 4.747 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 9508048 KQIAPCUWVUBVIR-QHCPKHFHSA-N 478.501 4.572 30 40 JJEB N#CC(CC(=O)N1CCCCCC1)(CC(=O)N1CCCCCC1)c1nc2ccccc2s1 9540317 RUUYEPVABFUWDR-UHFFFAOYSA-N 452.624 4.643 30 40 JJEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2Cc2ccccc2)cc1 9851422 SBHAEJPVVAVBNT-PQHDRGKASA-N 475.570 4.864 30 40 JJEB O=C(Nc1nc2ccccc2s1)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N/O 17118538 IXFAJNHDKUJJHW-CLCOLTQESA-N 461.415 4.572 30 40 JJEB O=C1/C(=N\c2cccc(Br)c2)c2ccccc2N1CN1CCN(c2ccccc2)CC1 20190035 FRIPHVGZRFHNRE-PNHLSOANSA-N 475.390 4.696 30 40 JJEB CN1CCN(C(=O)CSc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2C#N)CC1 20230611 JQRYASQAOAMMHO-UHFFFAOYSA-N 469.035 4.868 30 40 JJEB CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2ccc([C@H](C#N)c3ccccc3)c(Cl)c2)c1 48264298 DUGBGVKEBANJNM-JOCHJYFZSA-N 467.978 4.934 30 40 JJEB C=CCN1CC(Oc2ccc(Br)cc2)=NC(SCC(=O)Nc2cccc(C)c2C)=N1 62750966 XUJBMHUBKLOJFF-UHFFFAOYSA-N 487.423 4.988 30 40 JJEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CO)C(=O)O)C2=O)cc1OCC 101015237 XGXPXLOXAJORRQ-RUAFXOIQSA-N 495.663 4.860 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 102538655 XLHUAFIYJSCRJD-IUKMQXEJSA-N 473.525 4.946 30 40 JJEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223392505 KKEKDJGLLUACQR-MHZLTWQESA-N 493.003 4.972 30 40 JJEB C(=N/Nc1nc(=Nc2ccccc2)nc(N2CCCC2)[nH]1)\c1cccc(OCc2ccccc2)c1 408735189 LLNPMGFKJGZHOY-TURZUDJPSA-N 465.561 4.662 30 40 JJEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccccc1F 409279474 HTKPFHIZKOWXNO-UHFFFAOYSA-N 453.315 4.896 30 40 JJEB COc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1OCC#N 409307590 VPEIZYPRYMMYNN-UHFFFAOYSA-N 478.430 4.875 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(OC)c1 409334029 QOTOJYGYLPGWPM-LLVKDONJSA-N 464.747 4.922 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409357370 IWUDBHQTHRIFHB-JOCHJYFZSA-N 463.607 4.630 30 40 JJEB C#CCOc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531385040 ROYJIALPLYZICH-CVKSISIWSA-N 458.861 4.519 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 1413281 DBFDPSHDAOYMEA-SANMLTNESA-N 487.552 4.842 30 40 JJEB COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccc(OC)cc2)cc1 2429571 BSTLWDRTCPXOGT-QFIPXVFZSA-N 482.540 4.976 30 40 JJEB N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CCCCC2 2659821 GNHKZVQVHDSXIX-UHFFFAOYSA-N 457.621 4.706 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC 8837657 SXVZBPHUDKWVIM-FQEVSTJZSA-N 450.516 4.560 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 9007569 CWNGFWBRAHCGPT-ZHHPLPSFSA-N 452.570 4.887 30 40 JJEB CCOC(=O)/C(C)=N/Nc1ccc([C@@](C#N)(C(=O)c2ccc(OC)cc2)c2ccccc2)cc1 11692145 NBXOLRVYTBNBQD-SVQVGOSPSA-N 455.514 4.739 30 40 JJEB COC(=O)[C@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 12658652 RQSJGCMQZQAWHV-KKQVYOSTSA-N 498.664 4.691 30 40 JJEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)c(Cl)c1 13719215 ZJMRZCOGUQNPKU-LJQANCHMSA-N 457.317 4.507 30 40 JJEB C#CCOc1cc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)ccc1OC 15082281 IDXNOEWSNHNYQS-MRXNPFEDSA-N 451.475 4.747 30 40 JJEB Cc1c(/N=C(\c2ccccc2)c2c(O)cc(-c3ccccc3)oc2=O)c(=O)n(-c2ccccc2)n1C 16249069 NJTUOFBHNBUYEX-KDJFERLWSA-N 477.520 4.979 30 40 JJEB COc1ccc(Cl)cc1N/C=C1\C(=O)c2ccccc2N(Cc2ccccc2)S1(=O)=O 20558892 XOQMBKPBUNZCRE-HYARGMPZSA-N 454.935 4.835 30 40 JJEB C=CCc1cc(/C=C2\C(=O)N(CC)C(=S)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OC 409012638 KVWXHCZUCGUJON-CPNJWEJPSA-N 470.978 4.649 30 40 JJEB C#CCOc1c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Br)cc1OC 409153702 IPEAALYSAKPFGM-VXLYETTFSA-N 483.343 4.578 30 40 JJEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OC)c1OC 409280972 MRDNCDVUZBOFAI-UHFFFAOYSA-N 485.496 4.726 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(N(C)C)cc1 4761280 JYTJWOBTQSDMAD-HGMMTPDKSA-N 494.632 4.632 30 40 JJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9301870 NMDPCKWGVVTQBD-NPJIAGGLSA-N 462.590 4.713 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1[C@H]1COc2ccccc2O1 9466081 ANVLLWAYAWCGGB-HXUWFJFHSA-N 491.598 4.831 30 40 JJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2C2CC2)cc1 9851566 IZNVZTBUJXHRHE-HGFVNXKRSA-N 471.966 4.639 30 40 JJEB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1cc(Cl)ccc1C#N)CC2 12999885 MXBVZXRXCFYPEG-SANMLTNESA-N 461.949 4.815 30 40 JJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](C)Oc1ccccc1 13849966 DAGIAOWYWDJDPM-HNNXBMFYSA-N 467.620 4.981 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 20065658 HRWLLMCDAKRLJI-SANMLTNESA-N 494.632 4.959 30 40 JJEB COC(=O)[C@]1(C#N)[C@H](c2ccco2)[C@@H](C(=O)Nc2ccc(Cl)cc2)N2C=Cc3ccccc3[C@H]21 35369307 IBEJKUWPZOCXIB-QTZVNIFKSA-N 473.916 4.748 30 40 JJEB C=CCNC(=O)c1ccccc1NC(=O)CN1c2ccc(C(C)C)cc2-c2ccccc2S1(=O)=O 46007411 KXWYQWIUWPCHHW-UHFFFAOYSA-N 489.597 4.540 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(O)cc1 170138035 NURZTHGBGPBJLX-HXUWFJFHSA-N 474.351 4.548 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc(O)c1 170264001 KKKMJULYAXFYJB-FQEVSTJZSA-N 474.351 4.548 30 40 JJEB N#CCc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 226064810 VCZRNAYDFOZLDD-UHFFFAOYSA-N 488.396 4.889 30 40 JJEB O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1ccc(Br)cc1 408749219 LPVHWCCXTXKCQM-RIYZIHGNSA-N 485.144 4.945 30 40 JJEB O=C(COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Nc1cccc(Cl)c1 408751809 CMNXBSHHCXSHTK-FSJBWODESA-N 469.841 4.620 30 40 JJEB COc1cccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1OCc1ccc([N+](=O)[O-])cc1 409037640 YCQIYZVRTZOQGP-JQAMDZJQSA-N 469.313 4.896 30 40 JJEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O 409075056 SRZNRYQNPXWCQF-XDHOZWIPSA-N 472.950 4.897 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(OC)c1OCc1ccc(F)cc1 409129235 GAVODZSBOZEJGZ-KGENOOAVSA-N 457.523 4.825 30 40 JJEB C#CCOc1c(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(Br)cc1OC 409351233 ZSAIUBDNLAFKIA-GZTJUZNOSA-N 460.374 4.876 30 40 JJEB N#CCOc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409404161 OITQWLPXLGPOTD-UHFFFAOYSA-N 459.303 4.611 30 40 JJEB CC(C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 2327835 NBRDAGHWUYXIBE-IBGZPJMESA-N 483.494 4.534 30 40 JJEB O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1cnn2c(C(F)F)cc(C3CC3)nc12 2780805 IYRPTKOLAMGOLL-UHFFFAOYSA-N 498.362 4.737 30 40 JJEB CC#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C)OCCO5 8918110 RIJGHAHZKTWZNK-XJTHWQMVSA-N 491.672 4.775 30 40 JJEB biogenic COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 9020015 UFUAMCPOIBPPKC-QHCPKHFHSA-N 482.533 4.553 30 40 JJEB CC(=O)N(C1=C(N2C[C@H](C)O[C@H](C)C2)C(=O)c2ccccc2C1=O)c1ccc(C(C)C)c(C)c1 18120834 VQRYVBFIOLMVIE-KDURUIRLSA-N 460.574 4.871 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccncc1)[C@H]2c1ccco1 20503219 REBZFJWUFLOXKK-SANMLTNESA-N 456.546 4.607 30 40 JJEB CCCN1/C(=C/C(=O)c2cc(C)cc(C)c2)C(C(=O)OCC)=Cc2c1nc1c(C)cccn1c2=O 31936171 FFTDXCUXDSTISM-XQNSMLJCSA-N 471.557 4.563 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1C 33397113 CNRFOCGBNCQYDY-FQEVSTJZSA-N 477.634 4.920 30 40 JJEB CCc1ccc(NC(=O)COc2c(/C=C3/C(=O)N(c4ccc(C#N)cc4)N=C3C)cccc2OC)cc1 36612886 SYEHGIVAWFHRPP-PCLIKHOPSA-N 494.551 4.953 30 40 JJEB COc1cc(OC)c(OC)cc1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 59502974 OXVNKHADOYOUKZ-WGOQTCKBSA-N 471.521 4.831 30 40 JJEB C/C(=N/Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc(OC(F)F)cc1 96398885 FSCGXWGDGIAPAA-OYKKKHCWSA-N 476.461 4.833 30 40 JJEB CCOC(=O)[C@@](NC(=O)c1cccc(C(F)(F)F)c1)(Nc1ccc(F)cc1F)C(F)(F)F 100229571 RBRAJNZADJGKJA-KRWDZBQOSA-N 470.316 4.647 30 40 JJEB C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1Cl 408573551 TVCAMIHALFXTSV-NRFANRHFSA-N 472.954 4.750 30 40 JJEB Cc1ccc(C)n1-c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 408744118 YTAYFAHVEBNLMC-HMHIXTCJSA-N 450.951 4.514 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OCC 409211762 OLUKKJNBBABXPZ-LICLKQGHSA-N 453.944 4.539 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)OC)c2ccccc12 409325591 ZMLUNAQQMAWBON-OAHLLOKOSA-N 495.377 4.682 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409366468 SEVYFOSULWTTGW-IBGZPJMESA-N 477.634 4.865 30 40 JJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cc(Cl)ccc3N(C)C)C[C@H]1C)C2=O 604405957 UWAVBENOHSUIHW-YYUOZPCZSA-N 491.371 4.995 30 40 JJEB biogenic COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccc(O)c2)cc1OC 838712 MYUQNEQYJJJKPW-NIYFSFCBSA-N 477.557 4.723 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 863427 CEBHQHDTSCPOPF-FQRUVTKNSA-N 461.558 4.937 30 40 JJEB Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(C#N)cc2)C2=C(CCCC2=O)N3)cc1 937256 OKZVEKJJEKFUDM-NRFANRHFSA-N 454.555 4.807 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nc2sc3c(c2c1=O)CCCC3 2264270 BJWKNAYSPKGFIK-UHFFFAOYSA-N 476.023 4.916 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccc(F)cc1)C(=O)[C@@]2(NC(=O)c1cccs1)C(F)(F)F 2385464 AIFLHIZLUISFQG-JOCHJYFZSA-N 480.483 4.604 30 40 JJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1OC 6137178 RDUFHCMHXBZVQW-XMMPIXPASA-N 476.573 4.955 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccccc2)nc1C 9160682 AHNIQECDAJRIDH-HXUWFJFHSA-N 492.553 4.808 30 40 JJEB Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc23)c1 9459387 PTMUPXGVHIXGEV-CCVNUDIWSA-N 450.502 4.624 30 40 JJEB COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(C#N)c1 9643655 QQBRLOBRQOGWJA-UHFFFAOYSA-N 491.569 4.786 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)nc2cc(Cl)ccc2c1=O 9704586 LOGFOHJIMNEWMU-UHFFFAOYSA-N 469.781 4.977 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C)cc3)c2c1 15920322 FZDHKTTUEXURLL-XMMPIXPASA-N 456.498 4.899 30 40 JJEB CCCCc1ccc(-n2cc(C(=O)c3cc(Br)ccc3O)cc(C#N)c2=O)cc1 16035367 HYFFKSYEACAJKI-UHFFFAOYSA-N 451.320 4.751 30 40 JJEB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)O[C@H](C)C(=O)Nc1cccc(C#N)c1 20991971 VPZNPKBDLUIXMO-CQSZACIVSA-N 457.317 4.602 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2OC)cc1Cl 96101641 TUKUFCPBAVXAMR-HSZRJFAPSA-N 495.963 4.612 30 40 JJEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccco1 102496267 UCFWWCSOELTDQB-SELCWUDQSA-N 465.418 4.563 30 40 JJEB CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)c1 102538863 LYTWCECIBREQLS-CRJQIMHWSA-N 479.573 4.647 30 40 JJEB O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(C2CCCC2)C1=O)Nc1cccc([N+](=O)[O-])c1 105757587 MOJYKMWUGFVLFG-NWIBBQCFSA-N 456.499 4.637 30 40 JJEB Cc1ccc(/C(Cc2ccc([N+](=O)[O-])cc2)=N\OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1 408722602 LXIUOWZPHGTVCM-FLFQWRMESA-N 478.417 4.832 30 40 JJEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 408729067 COUDPJCTQROFSX-JGZDWKDESA-N 499.375 4.984 30 40 JJEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1ccc(Nc2ccccc2)cc1 408740524 GSUPUYPQOORQEJ-UMFTVLFGSA-N 493.386 4.959 30 40 JJEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)N2Cc2ccccc2)cc1 408914045 SEUNZNPCBWAVFL-KIZKDISCSA-N 457.555 4.663 30 40 JJEB COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccccc1C#N 409039558 GZXVLGCTPVMMRX-HMAPJEAMSA-N 455.539 4.750 30 40 JJEB CCN1C(=O)/C(=C\c2cccc(OC(C)C)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409152741 JWCYPVBNBIPXFI-BVGVAWRYSA-N 479.602 4.570 30 40 JJEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(I)c1OCC(=O)O 409211510 JOQAXUZZSRMROM-UFFVCSGVSA-N 453.276 4.521 30 40 JJEB CN(/N=C\c1cc([N+](=O)[O-])c(Cl)cc1Cl)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 409217220 TXEOXAPEZVGDQW-OYKKKHCWSA-N 493.399 4.538 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409345766 NRAYWMQWKXKXAO-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409350186 ULWOSNWWXRMRAR-MRXNPFEDSA-N 469.998 4.648 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409360734 PQWNQUDKGFUMGF-SFHVURJKSA-N 463.607 4.557 30 40 JJEB CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C(C)C(=O)[C@]3(O)C[C@H](C)[C@@H](OC(=O)c4ccccc4)[C@H]3C=C1C)C2(C)C 958322894 WTURHHSEHGCTBS-JIULCPETSA-N 480.601 4.668 30 40 JJEB biogenic,in-vitro COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)cc1 1081801478 BYXCAUHQDAOTDI-AOOMUMSASA-N 494.455 4.637 30 40 JJEB CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F 2280145 HSMXLNYOJPOUPI-OAQYLSRUSA-N 483.487 4.691 30 40 JJEB N#Cc1c(N[C@@H](NC(=O)COc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2678366 MGZYXIXTWLFSGF-GOSISDBHSA-N 458.798 4.802 30 40 JJEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1OCC#N 8872303 NKYGMFUJERPCDB-WPWMEQJKSA-N 466.505 4.716 30 40 JJEB O=C(C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc(Br)cc1)c1ccccc1 9088980 LVMJWFUWRWJSRU-FQEVSTJZSA-N 450.288 4.938 30 40 JJEB COc1cccc2cc(-c3nnc(S)n3/N=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)oc12 9260821 HKBNDNXAMUOBTM-WYMPLXKRSA-N 460.471 4.829 30 40 JJEB COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)ccc1O 9272495 FULKGTBINDUTHV-NRFANRHFSA-N 480.314 4.946 30 40 JJEB C=CCN(C(=O)CSc1nnc2n(-c3ccccc3C)c(=O)c3ccccc3n12)c1ccccc1 10144500 AFDDWAQMDOUWOJ-UHFFFAOYSA-N 481.581 4.653 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c(C)c1 24303396 BTBPHUAPTBVOET-DEOSSOPVSA-N 450.579 4.622 30 40 JJEB CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc32)c1 32984354 JMXHJVCOXZFQHN-UHFFFAOYSA-N 465.502 4.961 30 40 JJEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(/C)c1c(F)cccc1F 33699810 DJOJEUGSIGIKNZ-CFRMEGHHSA-N 476.461 4.519 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 96101530 RDNMXZHJEAAJIL-XMMPIXPASA-N 473.573 4.858 30 40 JJEB Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 408813750 DOWSROKSMCFMKS-RGVLZGJSSA-N 488.544 4.712 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OCC 408870564 WBJJUZXFMBELGK-UNOMPAQXSA-N 488.924 4.565 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1 408879154 BARSNWYZXAHMTG-HQKDKDJQSA-N 476.960 4.705 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(F)cc2)c(Cl)c1 409125459 MMWIIBMWEKSLQL-HXUWFJFHSA-N 457.885 4.522 30 40 JJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC#N 409285531 WXYQUTOYBZPWDK-UHFFFAOYSA-N 489.757 4.729 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1 1529335520 BARSNWYZXAHMTG-SNKBKTEMSA-N 476.960 4.705 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)=O)c(OCC)c1 1531264856 MMKODRZQQJZYNL-AFUMVMLFSA-N 486.366 4.708 30 40 JJEB COc1ccc(C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)Nc1cc(Cl)ccc1Cl 2651381 UEFLQPASYCQICB-UHFFFAOYSA-N 476.341 4.927 30 40 JJEB C=CCOc1c(I)cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1OC 6136350 GVKHTBQEZAEPPF-SFQUDFHCSA-N 492.338 4.756 30 40 JJEB C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C1=O 8790430 ABQYHKOPOMMFJH-AZGAKELHSA-N 476.536 4.567 30 40 JJEB biogenic C=CCn1c(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)nnc1-c1ccccc1OC 8943210 VSJLPXBJJCPZIA-IBGZPJMESA-N 466.607 4.712 30 40 JJEB CCCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)NC1=S 9296149 YSJZSBRBBGEBNL-ODLFYWEKSA-N 455.967 4.657 30 40 JJEB C=CCNc1nc(C(=O)O[C@@H](C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)cs1 9544731 KBEKTGWMNBMCHD-ZDUSSCGKSA-N 451.504 4.833 30 40 JJEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(C)cs2)c1 10554614 GJDMXLKIUJWFLQ-UHFFFAOYSA-N 477.995 4.747 30 40 JJEB COc1ccccc1C(=O)COC(=O)CCC(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1 13574950 GROCFBMTIZSBDH-OUKQBFOZSA-N 477.538 4.798 30 40 JJEB N#Cc1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nc(N2CCOCC2)c2c1CCCC2 20588929 XXZDLPJFPZNVFT-UHFFFAOYSA-N 498.652 4.667 30 40 JJEB CCN1C(=O)/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(C(=O)O)cc1 409055442 BYBBHZWZYVEFCY-ZSICUCBDSA-N 462.487 4.708 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC(C)C 409319743 LFCRBPUTVUUEHQ-UHFFFAOYSA-N 471.399 4.847 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nc2scc(-c3ccco3)c2c1=O 1017554 NRFHXYCSGCWTRB-UHFFFAOYSA-N 453.545 4.643 30 40 JJEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1Cn1nc(C)c(Br)c1C 8836634 QTGNVOLYNBOBNY-SSDVNMTOSA-N 458.316 4.674 30 40 JJEB O=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2Br)C(c2ccccc2)=NN1c1ccccc1 8983837 ORQUYPBEIBAQPB-GFMRDNFCSA-N 464.279 4.576 30 40 JJEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9041780 WTVFEBCUBVLXKU-NXLSWJSLSA-N 497.035 4.782 30 40 JJEB O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccccc1 9068312 QCBMLLSTYFBLDM-NHFXJNLRSA-N 472.335 4.516 30 40 JJEB CCOC(=O)N[C@]1(C(F)(F)F)C(=O)N(c2ccc(F)c(Cl)c2)C2=C1C(=O)CC(C)(C)C2 12413588 AKABHGRRYNTOEP-IBGZPJMESA-N 462.827 4.516 30 40 JJEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1 13017423 VVOALIKERRLSHY-MQVJKMGUSA-N 451.013 4.696 30 40 JJEB COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)c1 26456453 WFBYLUMOBYDRDV-AVRWGWEMSA-N 455.514 4.684 30 40 JJEB CCOc1cc(/C=N\Nc2nc(C)cc(COC)c2C#N)ccc1OCc1ccc2c(c1)OCO2 30902178 GURVSHAZKNGCDJ-QDTIIGTASA-N 474.517 4.561 30 40 JJEB CCCCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(C)c2)n(C)c1=O 97954155 ZILIBDHPFOZXSN-FQEVSTJZSA-N 451.615 4.744 30 40 JJEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1Cc1cccnc1 102896814 BRNBPGGKUWMNOT-NPJIAGGLSA-N 472.541 4.747 30 40 JJEB COCC/N=c1/scc(-c2cc(OC)ccc2OC)n1/N=C/c1c(O)ccc2ccccc12 103460583 QVNMZPOQAGBPJQ-KUWBXUQBSA-N 463.559 4.522 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(OC)c1OCc1ccccc1 106765618 KILIMKXZSPUMJI-KQWNVCNZSA-N 492.597 4.661 30 40 JJEB Clc1cccc(/C=N\Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)c1Cl 408731249 ZHSJHXRSIUQFLH-QFEZKATASA-N 450.333 4.955 30 40 JJEB C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 409046101 INENKFTVPQUTAC-OQLLNIDSSA-N 451.693 4.878 30 40 JJEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OCC(=O)O 409108200 VOPJIFKAFDCMBV-LIMNOBDPSA-N 461.780 4.575 30 40 JJEB O=C(Nc1cc(Cl)ccc1Cl)/C(=N\Nc1ccccc1C(=O)O)C(=O)c1ccccc1 2075470 APUIWSSQICBQCY-DIBXZPPDSA-N 456.285 4.981 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2772134 CGYIECZMEFDUEN-BVZFJXPGSA-N 476.529 4.918 30 40 JJEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 3131497 VMPAQSVPXPNVDI-GKTLAHRSSA-N 496.530 4.808 30 40 JJEB O=C(C[C@@H]1S/C(=N/c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccccc1F 3245927 DCCKBXPCVRNILP-GOTSBPSXSA-N 477.517 4.715 30 40 JJEB CCOc1cccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1 4789087 HZQCARLJIULPRI-LZGLPUDESA-N 481.589 4.574 30 40 JJEB CCOC(=O)c1ccc(/N=C2\S/C(=C/c3cc(OC)c(OC)c(OC)c3)C(=O)N2CC)cc1 8438107 ZATDRRZIVBGXRA-KRYARFEHSA-N 470.547 4.513 30 40 JJEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Cl)c1)c1cc2ccccc2o1 8662356 DHNCBYPCIYMLPO-JOCHJYFZSA-N 461.905 4.951 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccco2)nc1C 8744021 QZUZAPVBJURIDY-IBGZPJMESA-N 496.541 4.791 30 40 JJEB COc1ccc(Br)cc1/C=C1\Oc2c(ccc3c2CN(Cc2ccncc2)CO3)C1=O 8990389 IFRQXVSDCWCWLB-JJFYIABZSA-N 479.330 4.821 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 9615254 RRZRNCSKXBTLFL-UHFFFAOYSA-N 456.951 4.739 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccc(F)cc2)cc1OC 22746223 ZHMWYHGUKLIZHR-LHSJRXKWSA-N 488.441 4.869 30 40 JJEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C(\C)c3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc1 33690722 YYMMTQDBJGAZCT-OEAKJJBVSA-N 474.926 4.894 30 40 JJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cccc(Cl)c1C 101189391 OGMMPDHCUVBFCX-UHFFFAOYSA-N 458.971 4.744 30 40 JJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 101294213 BREPUYJROJMVCA-IXBTYZTBSA-N 474.538 4.658 30 40 JJEB C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O 408794721 BFZCSNIAZFHJHA-NTEUORMPSA-N 451.693 4.878 30 40 JJEB C#CCOc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1I 409104755 FIHNQDZYQNJFOT-LSHDLFTRSA-N 489.191 4.676 30 40 JJEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1OC 409305083 MSGFJCCBMYTNMH-MRXNPFEDSA-N 497.979 4.929 30 40 JJEB C=CC/N=C1/S[C@@H](CC(=O)Nc2ccc(Br)cc2)C(=O)N1C1CCCCCC1 2051355 JVRGQRSGGAGBNJ-MLSMKVKPSA-N 464.429 4.987 30 40 JJEB Cc1sc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)nc1-c1ccccc1 2759585 BBBRYZXRJZCNFL-UHFFFAOYSA-N 459.556 4.884 30 40 JJEB C=CCn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2sc3c(c2c1=O)CCCC3 3307564 ARGGYOBMVCDJIC-UHFFFAOYSA-N 464.616 4.562 30 40 JJEB C=CCc1c(OCC(=O)NCCCOC(C)C)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8792568 DPKVSQLDLCAWRL-UHFFFAOYSA-N 483.568 4.631 30 40 JJEB biogenic C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nc2scc(-c3ccco3)c2c1=O 9125850 GDJWJLWUASGZES-UHFFFAOYSA-N 483.571 4.652 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc3ccccc23)cc1 9370882 JZDRRTUGCAVIQW-NRFANRHFSA-N 457.511 4.791 30 40 JJEB C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCN(c4ccccc4)CC3)c(C)c2cc1Cl 9410186 UAECWIXJOANYNQ-UHFFFAOYSA-N 466.965 4.601 30 40 JJEB CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F 12402719 IDYFLMJLJOEXSH-VWLOTQADSA-N 472.507 4.920 30 40 JJEB COc1cc(/C=N/Nc2cn[nH]c(=O)c2Cl)ccc1OCc1ccc(Cl)cc1Cl 18889258 YUQMBUCKGVTUHU-LIMNOBDPSA-N 453.713 4.764 30 40 JJEB C=CCc1ccccc1OCCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC 33643240 AFFULCZSVHUZOD-ITYLOYPMSA-N 484.577 4.652 30 40 JJEB C#CCOc1cccc(CN2CCC[C@H](c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)C2)c1 57774512 BGZXHOAAHIDILK-SFHVURJKSA-N 455.480 4.642 30 40 JJEB CN(C)S(=O)(=O)c1cc(/N=C/c2cc([N+](=O)[O-])ccc2N2CCCCC2)ccc1N1CCCCC1 100257726 ZADPVACRBAFASC-LGUFXXKBSA-N 499.637 4.576 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@H]1c1cccs1 102858225 NDPNAGNVNVKXLY-YDJIHCHBSA-N 462.999 4.564 30 40 JJEB Cc1ccc(S(=O)(=O)N/N=C2\CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 118913555 BYJDUENKXSXEDR-WWPDZBOWSA-N 456.652 4.953 30 40 JJEB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2ccccc2)c1 225935885 MRIYFFPBKWXLHY-UHFFFAOYSA-N 473.598 4.688 30 40 JJEB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccccc4C#N)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 409085107 YUDQOTODAZKQML-ALMNYQQGSA-N 488.543 4.999 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc3ccccc23)cc1 409123412 BRDSJTWKPXEAAK-XMMPIXPASA-N 455.510 4.883 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(C(C)C)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409153844 IUDLCEDREISEND-BVGVAWRYSA-N 463.603 4.906 30 40 JJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc([N+](=O)[O-])c2O)cc1C(C)C 409304652 LVFAAFURKPQMBD-UHFFFAOYSA-N 472.501 5.000 30 40 JJEB COC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1OC 409307325 SIYGAIYBCIGJBZ-UHFFFAOYSA-N 483.952 4.540 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C(=O)O)cc1 409314643 GNXRHWYIEPDWBZ-UHFFFAOYSA-N 493.361 4.873 30 40 JJEB N#Cc1c(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)sc2c1CCCC2 950774 NFZXSEVKTCEXCK-INIZCTEOSA-N 451.495 4.959 30 40 JJEB Cc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1-c1ccncc1 2618450 MUOMMHCAEGWPJE-UHFFFAOYSA-N 472.549 4.816 30 40 JJEB Fc1ccc(Nc2nc(N/N=C\c3ccc(-c4cccc(Cl)c4)o3)nc(N3CCOCC3)n2)cc1 8853872 JBVCSBQZYPOPOQ-DICXZTSXSA-N 493.930 4.950 30 40 JJEB COc1ccccc1-n1c(NS(=O)(=O)c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3nc21 9428477 FTAHHVCGSMIFDP-UHFFFAOYSA-N 489.944 4.908 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc(F)c3)c2c1 15920335 LVMUZNCJNLODOC-QHCPKHFHSA-N 460.461 4.730 30 40 JJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(OCc3ccccc3)cc2)s1 16736872 KGKDMLHNOQVRFA-OAQYLSRUSA-N 473.510 4.801 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC 20146440 RWPXFNWGXPUSNN-IQGLISFBSA-N 481.976 4.900 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20265331 XUIZKHJMXOTQQI-RUZDIDTESA-N 480.605 4.794 30 40 JJEB O=C(Nc1ccccc1I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 97944992 IQCBKLWSVODHGW-UHFFFAOYSA-N 465.053 4.698 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 102864349 JSPGYKQKKJDRDI-MRJHHRETSA-N 476.510 4.923 30 40 JJEB CCCCN1C(=O)[C@@](c2c(C)nn(-c3ccccc3)c2O)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 102895701 CYKKOVMPLMDWJH-DEOSSOPVSA-N 475.511 4.972 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)cc1OC 408834749 LSJUQBKAMOQXPR-LFVJCYFKSA-N 498.535 4.814 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C1=O 409045471 YRZDRTQWALIJGD-DEDYPNTBSA-N 484.961 4.734 30 40 JJEB COc1cc(/C=N/c2ccccc2)cc(I)c1OS(=O)(=O)c1ccccc1 409218359 UOMFFNJXDDMGML-HYARGMPZSA-N 493.322 4.818 30 40 JJEB C=CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC 409296699 RAISFDDFPMNJSZ-UHFFFAOYSA-N 456.340 4.567 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O 409319482 GZGULCSWPKHFGD-JTQLQIEISA-N 479.718 4.822 30 40 JJEB O=C(Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])c1ccco1 409409982 SIGZXHSTDSQRIB-UHFFFAOYSA-N 480.436 4.666 30 40 JJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](c2ccnn2C(C)C)CC(=O)O3)C1=O 524730879 AQLRABAFMXVLTJ-CMBCABCVSA-N 490.512 4.547 30 40 JJEB biogenic N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1ccc(F)cc1 2642529 CFLULLKUIMVTGV-UHFFFAOYSA-N 494.498 4.842 30 40 JJEB N#CCCn1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c(-c2ccc(Cl)cc2)n1 9157533 ZYQBVULXZMYWSN-NTKDMRAZSA-N 461.953 4.863 30 40 JJEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c1C 13282748 OAWRCZBTFXBQPR-JOCHJYFZSA-N 493.947 4.635 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccc(Cl)cc2)cc1OC 13425484 WCZPLCUXTAOLLY-JOCHJYFZSA-N 487.936 4.581 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(OC)c(OC)c1 17137842 HLZCWSJKQXBUKX-RUZDIDTESA-N 497.588 4.662 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(-c3ccccc3)cc2)cc1OC 18199057 OPPZMPKNTGFNOC-IDISGSTGSA-N 493.567 4.960 30 40 JJEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20263783 QRLPURCRKGTXTJ-VWLOTQADSA-N 488.584 4.641 30 40 JJEB CCOc1cc(/C=N\Nc2cccc(Br)c2)cc(I)c1O 36046205 WSSJQWZVRQJAQB-NVMNQCDNSA-N 461.097 4.604 30 40 JJEB C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(CCCCCCC)C1=O 95927181 LLQGBUWRJJXEEG-JXAWBTAJSA-N 456.637 4.772 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 102736948 YSFDPQXHCHHDSC-MWCANZRFSA-N 484.508 4.583 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F 108191928 KOCLOXVRBUBARE-OAHLLOKOSA-N 487.988 4.787 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 408619356 LUMIOBCEFLTPTF-UHFFFAOYSA-N 486.977 4.747 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCc1ccccc1 408691963 AAZPJWQMULDNSO-XQNSMLJCSA-N 474.557 4.797 30 40 JJEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(I)c2)C1=O 408917546 WTZOBZMCNAOIRK-WOJGMQOQSA-N 493.297 4.679 30 40 JJEB O=C(O)c1cc(/N=C\c2cc(Br)c(I)o2)ccc1Cl 408955751 YYWISZLVYYQOCE-BNCCVWRVSA-N 454.445 4.749 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(OC)c1OCc1ccccc1 409076225 ZYVABMSAAUDQRB-ZFMLPXDISA-N 467.543 4.601 30 40 JJEB C#CCOc1ccc(Br)cc1/C=C1\SC(=NC(=O)c2ccc(Cl)cc2)NC1=O 409134785 PZLQGBWJOCTMCD-BOPFTXTBSA-N 475.751 4.515 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1cccs1 2758793 SWIJNQFWJWRKED-WNSKOXEYSA-N 457.979 4.953 30 40 JJEB CCOCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccccc1OCC 9373331 OIAXQIMGWMUMNC-AQTDBHCXSA-N 473.570 4.611 30 40 JJEB N#Cc1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl 9670476 DLDIMABMKZBKSA-UHFFFAOYSA-N 452.948 4.703 30 40 JJEB Cc1ccc(Cl)cc1/N=C1/NC(=O)/C(=C/c2ccc(O)c(I)c2)S1 9907468 NIYBQSQESULABR-CHHVJCJISA-N 470.719 4.850 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Br)cc2)cc1OC 16737354 PFUVHGKZKBZTLR-NRFANRHFSA-N 498.329 4.838 30 40 JJEB CN/C(=N/c1ccc(Cl)c(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 18098559 PAAGLSKWRCSFAC-MRXNPFEDSA-N 471.888 4.640 30 40 JJEB Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 78698969 HGNADNWPXLEFFM-DEOSSOPVSA-N 465.513 4.838 30 40 JJEB CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3ccc(Br)cc3)C(=O)N2CC)cc1 100974301 RBDVVJMFJZTSNA-YISMEOAQSA-N 479.421 4.693 30 40 JJEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102527449 YBXPZPYYKNMYJX-WOOAAIBNSA-N 494.525 4.910 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 102735242 NRMQHOGQBHVZPJ-SOIUSXPSSA-N 470.481 4.540 30 40 JJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(C)n1-c1cc(Cl)ccc1Cl 408587414 FSHPDDWJVYGERL-JRLIKLDFSA-N 454.357 4.788 30 40 JJEB Cc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 409136377 SRXGRVZHKXNMTN-FSJBWODESA-N 487.537 4.666 30 40 JJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OC(C)=O 409290815 VCOWBPVLUOPERZ-UHFFFAOYSA-N 453.926 4.914 30 40 JJEB CCCCCCCn1c(N)c(S(=O)(=O)c2ccc(OC)cc2)c2nc3ccccc3nc21 2432126 MLHYNZJSWPCCIX-UHFFFAOYSA-N 452.580 4.979 30 40 JJEB COC(=O)c1cc(O)c2c(c1C(=O)OC)C[C@H]1[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 8615955 RISQLSDJKWUXJZ-LKKTYVJGSA-N 452.547 4.511 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OCC)c1O 8815768 LZFFRFYXCTWTQO-DEDYPNTBSA-N 452.532 4.503 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3)[C@H]2c2ccccc2)nc1C 8987192 IMVGENBYPWFOGL-HXUWFJFHSA-N 492.553 4.810 30 40 JJEB C[C@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1 9222641 JPSKTOWCXPICAK-KRWDZBQOSA-N 457.534 4.988 30 40 JJEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1 9329049 JRPQYMDFRHTTBM-QFIPXVFZSA-N 456.970 4.515 30 40 JJEB C=CCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1[C@H]1COc2ccccc2O1 13128382 IWZVFRFGBZYTAB-XMMPIXPASA-N 490.629 4.550 30 40 JJEB CCOC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N/c4ccc(C(=O)O)cc4)NC3=O)o2)cc1 15931970 YKJGXJHCWLGRLI-MOSHPQCFSA-N 462.483 4.713 30 40 JJEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 16741975 KWZUUYZGENRMBE-QFIPXVFZSA-N 497.334 4.938 30 40 JJEB COCc1c(C#N)c(O)nc(/C=C/c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)c1[N+](=O)[O-] 33757422 TVAKKKNKOAUTCU-GQCTYLIASA-N 450.407 4.669 30 40 JJEB CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccc(Br)cc1 35316092 GFYBIZQUIXHVPJ-UFFVCSGVSA-N 471.218 4.609 30 40 JJEB COc1ccc(-c2nc(C(=O)OCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)cs2)cc1OC 39996356 TUMPATKOZLLEFN-YDZHTSKRSA-N 478.570 4.865 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3cccc(Cl)c3)ccc2O1 102590140 FLNPSZSOFKDRKE-QJGVGSKSSA-N 452.919 4.746 30 40 JJEB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(Br)c1OCC#N 408768502 XKGBEHOCSJTUQP-QUYTYNJFSA-N 488.407 4.912 30 40 JJEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc1OCC 408875971 MUOXRPGUVVZSTJ-NDENLUEZSA-N 474.966 4.881 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)S1 409090179 LZPITDRZYZFJJI-HKWRFOASSA-N 451.544 4.613 30 40 JJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OC(C)=O 1531382859 PZFKWYFBGVDGBG-JFLMPSFJSA-N 461.905 4.923 30 40 JJEB O=S(=O)(N/N=C/c1ccc(I)cc1)c1cc(Cl)c(Cl)cc1Cl 1657210 HXGOGNOSGAWMCJ-CNHKJKLMSA-N 489.549 4.564 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)nc1C 6144017 CBVMZNNWISXLHX-FQEVSTJZSA-N 474.538 4.886 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 8818326 GTCOUDFAGCNESS-DEOSSOPVSA-N 458.514 4.576 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1OCC 8845448 GOLAQTYORYVUOT-HHHXNRCGSA-N 482.540 4.886 30 40 JJEB Cc1cc(C)nc(N/C(=N\C(=S)Nc2ccc(F)cc2)NCCc2c[nH]c3ccccc23)n1 9233668 ONIBVCLUMIPECT-UHFFFAOYSA-N 461.570 4.711 30 40 JJEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 16735786 HERSFEKWAUSWRQ-XMMPIXPASA-N 450.579 4.704 30 40 JJEB Cc1cc(C)nc(N/C(=N/C(=O)Nc2ccc(F)cc2)NCCc2c[nH]c3ccc(F)cc23)n1 18077266 PZUVAZKEWUDVGP-UHFFFAOYSA-N 463.492 4.685 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC 18200304 UMGMLZFEJAJYEK-OYHNWAKOSA-N 470.451 4.730 30 40 JJEB Cc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)c(C)n1-c1ccc(Cl)cc1 33499117 MMVZTUACXKKUMF-ODDBZWQPSA-N 479.993 4.698 30 40 JJEB CCCOc1c(OC)cccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2 102558363 YOEYAEOKPLRTHV-AECOYVPUSA-N 450.535 4.715 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102602906 KLQKDTFFISEMMX-MRJHHRETSA-N 468.893 4.670 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102865141 FTRHNMKFCGJNPA-LFVOPCPISA-N 496.541 4.555 30 40 JJEB CC(=O)O[C@@H]1C[C@@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)[C@H]3/C=C/1C)C2(C)C 230077299 WTURHHSEHGCTBS-UXMYLQBBSA-N 480.601 4.668 30 40 JJEB biogenic,in-vitro COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408593077 OUZWGKHXPIDGKF-WSDLNYQXSA-N 468.378 4.763 30 40 JJEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(OC)cc1OC 408594058 DVZRJYYWKFNFMA-UHFFFAOYSA-N 490.585 4.944 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1OC 409037531 NWDNCSRWRRHKJF-IZZDOVSWSA-N 470.781 4.862 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2c(OCC)ccc3ccc(OCC)cc23)S1 409076986 CDNDJBWJRIWAIJ-QNGOZBTKSA-N 483.586 4.985 30 40 JJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1O 409306525 QQSFEDABXPXIAB-UHFFFAOYSA-N 456.340 4.803 30 40 JJEB CCOc1c(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 1531329377 SQNTXSJDKANTCC-KIQCMGJBSA-N 458.356 4.962 30 40 JJEB N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4cc5ccccc5s4)ccc(=O)n2C3)cc1 4237409 DIJUKPYGDWRDLV-GHTZIAJQSA-N 451.551 4.861 30 40 JJEB biogenic,in-vitro Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)C(C#N)(C#N)[C@H]3C=Cc4ncccc4N23)c(C)c1 8926413 CJCSCIUXVRFEFX-CYXNTTPDSA-N 475.508 4.891 30 40 JJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 9071471 SZYPJBOGURLXPG-IBGZPJMESA-N 461.455 4.889 30 40 JJEB Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)c2c1 12774802 QOLBAMOVCPMHIC-UHFFFAOYSA-N 484.581 4.933 30 40 JJEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1 33379584 RHVFVRICAQFUFA-LSFURLLWSA-N 489.208 4.748 30 40 JJEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1O 38162644 SZWUSWZQTZPFSK-BRJLIKDPSA-N 465.849 4.904 30 40 JJEB CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3cc(Cl)cc(Cl)c3)S2)c1 100248470 RVBQMHIVTDPUKR-OVJLLXBISA-N 452.363 4.982 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1Cl 102432392 ASIWCHLKGXAQAV-YDJIHCHBSA-N 464.345 4.769 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC 102860152 VLKWEBXSBIYZRH-MRJHHRETSA-N 494.500 4.980 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 408702670 ODVFZJMKYRGPHC-FQEVSTJZSA-N 458.898 4.642 30 40 JJEB CCCN1C(=O)[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S/C1=N/c1ccc(C)cc1 1615541387 USSVTFPZUHPZAP-MLSMKVKPSA-N 460.943 4.927 30 40 JJEB COc1ccc(N2CCN(c3oc(COc4ccc(Cl)cc4Cl)nc3C#N)CC2)cc1 2421924 ILGJPWRDSXWVFS-UHFFFAOYSA-N 459.333 4.767 30 40 JJEB aggregator COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccccc1OC(C)C 4762140 SLVBSYBTZLOGHB-HGMMTPDKSA-N 495.616 4.963 30 40 JJEB COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC 9453467 FSHWXHXYKODYKS-HXUWFJFHSA-N 498.532 4.708 30 40 JJEB CN(C)c1ccc(CN2CCN(Cc3ccc(N(C)C)cc3)c3cc(C#N)c(C#N)cc32)cc1 9668065 DEBJGOFEDHOZEC-UHFFFAOYSA-N 450.590 4.589 30 40 JJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S/C1=N\c1nccs1 9970917 FWCXMTXMXZCFQF-PXSOVCGPSA-N 474.917 4.962 30 40 JJEB CCCC1=C(C(=O)OCC)[C@@H](c2ccccn2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 36037387 KLZFHBOXQSQEFN-XGRCMKMKSA-N 494.613 4.637 30 40 JJEB CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1 55412876 RDMAEJUYRCPCOW-QHCPKHFHSA-N 471.605 4.683 30 40 JJEB O=S1(=O)CS/C(=N/C(=S)N(Cc2ccccc2)Cc2ccccc2)N1c1ccccc1 104201833 CUYGGIZLHGIAKJ-WCWDXBQESA-N 467.641 4.870 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2F)nnc1-c1cc(Br)ccc1O 408599868 NGUQULUNVBNBAB-UHFFFAOYSA-N 477.359 4.778 30 40 JJEB O=C1/C(=C/c2ccc(N3CCCC3)c(F)c2)SC(=Nc2ccccc2)N1CCCN1CCOCC1 409108034 UNZCIUGRCQCWDY-CJDIEULWSA-N 494.636 4.752 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 409352080 YNNVQINKYKKMTK-UHFFFAOYSA-N 497.577 4.698 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccccc1Cl 409405529 HNCCSOYDMXCEFW-USEHDAJUSA-N 486.311 4.622 30 40 JJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 1528789685 BFHPCXCYOKWMFW-AZXYCULQSA-N 467.352 4.959 30 40 JJEB COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3C2=O)c1 2154305 HBAXSLUMBKOLCJ-CFRMEGHHSA-N 462.454 4.556 30 40 JJEB biogenic COc1cccc(/C=N/n2c(N)c(C(=O)N[C@H](C)CCc3ccccc3)c3nc4ccccc4nc32)c1 2403642 OPCYATXAAGLJMH-HVMFUDPSSA-N 492.583 4.809 30 40 JJEB COc1ccc(/C=N/n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)cc1OC 2427986 CLFNMOARQKDWIJ-KBVAKVRCSA-N 498.587 4.686 30 40 JJEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(OC)c(I)c3)S2)cc1 9311576 NBGOFKBLTHXINQ-GZTJUZNOSA-N 480.327 4.590 30 40 JJEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4cccnc4)c3C)C(=O)N2C)cc1 13111165 WKTPHHXYVSTBIA-ZQQCWGMFSA-N 460.559 4.900 30 40 JJEB CCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc1OCC 13576622 ZFBWDZDUSGTYLO-UHFFFAOYSA-N 457.530 4.688 30 40 JJEB CCOC(=O)c1ccc(N/N=C2/C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2C)cc1 13896308 LDNDEGJTQIJDKK-LGUFXXKBSA-N 467.938 4.831 30 40 JJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1 20029200 BHTOGBOFJKDHMV-SANMLTNESA-N 492.616 4.508 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1 101287798 MNWAFCIYGDAXFZ-MRJHHRETSA-N 495.329 4.937 30 40 JJEB CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC(C)C)c(C)c2)C(=O)C(=O)N1CCCN(C)C 102734860 CMJVSXOALHJJDR-NPJIAGGLSA-N 480.605 4.554 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)nc1C 102800090 FZRWOHGFIHHHOX-GHNGSUTGSA-N 482.945 4.908 30 40 JJEB N#Cc1c(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccco4)[C@H]3C2=O)sc2c1CCCC2 102863130 PEKOAXRGSBGSSR-QHAWAJNXSA-N 479.945 4.796 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 102874521 QVBQVCWPCRDOGD-MRJHHRETSA-N 477.388 4.684 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 102926603 RBJYLMTUPGKXCH-MOBKVPTQSA-N 472.522 4.940 30 40 JJEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1cccc2ccccc12 408887791 QULFPEILWNZUHX-OVVQPSECSA-N 474.538 4.770 30 40 JJEB COc1ccc2ccc(OC)c(/C=C3\SC(=NC(=O)c4ccc(Cl)cc4)NC3=O)c2c1 409133512 LECGUSNGEHTNIN-NDENLUEZSA-N 452.919 4.911 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc(F)c2)c(Cl)c1 409141230 HHMQSHQLDNXVII-HXUWFJFHSA-N 457.885 4.522 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@@H](C)C(=O)O)c2ccccc12 409313140 HQBGLCVTHBUVCS-HNNXBMFYSA-N 495.377 4.902 30 40 JJEB C[C@@H](NC(=O)Nc1ccc(Oc2cccc(C#N)c2)nc1)c1cc(F)ccc1N1CCN(C)CC1 608793921 BPCFBFBMBNIEGQ-GOSISDBHSA-N 474.540 4.519 30 40 JJEB CN([C@H](c1ccccc1)c1ccc(F)cc1)S(=O)(=O)c1ccc(C#N)c(Br)c1 1666285122 SRBMNCXAQBMIHL-OAQYLSRUSA-N 459.340 4.870 30 40 JJEB CCOC(=O)c1c(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)sc2c1CCC2 663310 CPRFIXOWBOLORG-UHFFFAOYSA-N 455.605 4.680 30 40 JJEB Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N(C)C)n2)o1 8383256 VKSFBMVTVWXSCM-JFLMPSFJSA-N 486.536 4.781 30 40 JJEB CN(C)N1C(=O)/C(=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)S/C1=N\c1ccccc1 8450480 RFWUILULVBRIHV-GDXYPYGWSA-N 499.596 4.631 30 40 JJEB CCOC(=O)[C@]1(C#N)[C@@H](c2ccco2)[C@@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@@H]21 9015569 CTCYTGUEYIQDTL-NVGWLYTESA-N 496.519 4.529 30 40 JJEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9460854 DBPSYQQBFACKLX-DEOSSOPVSA-N 487.512 4.803 30 40 JJEB N#CCN(/N=N/c1ccc(I)cc1)c1ccc(I)cc1 16400502 UXSLPZPFZRBCIB-VHEBQXMUSA-N 488.070 4.925 30 40 JJEB O=C1/C(=C/NCc2ccc(Cl)cc2)S(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21 20575883 AMUMEPUQDWCYQS-UNOMPAQXSA-N 462.955 4.705 30 40 JJEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CCC(=O)O)C(=O)O)C2=O)cc1 101014848 GEFOEWLASDVSFU-CMAIMYMYSA-N 479.620 4.945 30 40 JJEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC 102506319 PDBXOLHRRRQEJO-YDJIHCHBSA-N 494.500 4.980 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccs1 102721907 OUNMEWZZOQSWIH-AYWGPLOBSA-N 463.555 4.704 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C1=O 409053949 DYPRPMOFYSBVDK-PXLXIMEGSA-N 478.526 4.971 30 40 JJEB CCOC(=O)Cn1c(C)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 409404356 PLIXTKQGZDPVNN-UHFFFAOYSA-N 464.525 4.772 30 40 JJEB C#CCOc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OCC 1531115060 CBUGYRJDSPYRGB-YSMPRRRNSA-N 482.378 4.749 30 40 JJEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1 625759 ULNFDEUIBFLFKB-PKOBYXMFSA-N 476.754 4.860 30 40 JJEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)O 679988 HCBBDUFGOBIUPY-UHFFFAOYSA-N 467.562 4.522 30 40 JJEB CCOc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1 2223240 SJBUZRDWVZBVDZ-MUFRIFMGSA-N 499.596 4.897 30 40 JJEB O=C(O)c1cc(-c2ccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)o2)ccc1Cl 2248523 KRAZARVWMZRCBW-KIBLKLHPSA-N 453.907 4.831 30 40 JJEB CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nccs2)ccc1O 9327468 JCAJNHJOAJHOTC-SFHVURJKSA-N 456.907 4.684 30 40 JJEB N#Cc1ccc(-c2csc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)n2)cc1 13068290 VMNKNOPGGOGYHZ-UHFFFAOYSA-N 488.594 4.511 30 40 JJEB CCOC(=O)c1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1 13759561 LFQCUSWPHXHZJV-UHFFFAOYSA-O 459.353 4.511 30 40 JJEB COc1ccc(Cl)cc1/C=N/Nc1nc(Nc2ccc(C)cc2)nc(-n2nc(C)cc2C)n1 22571521 MIIOBLIDYBXUPD-DHRITJCHSA-N 462.945 4.834 30 40 JJEB Clc1ccccc1N/N=C(/Cn1cnc(Br)c1)c1ccnc(Br)c1 33743382 KFJXCKAEJNRFDM-UCQKPKSFSA-N 469.568 4.973 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc1OC 59198213 IBEDIPVDWKJOQE-OQLLNIDSSA-N 489.709 4.630 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 96294907 XIUUWIYMYABNJN-RUZDIDTESA-N 489.572 4.738 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OCC 408982639 IRQAKQTWNGTVGT-PDGQHHTCSA-N 454.910 4.532 30 40 JJEB CCOc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409285330 TXQHFXBWJQCOBO-UHFFFAOYSA-N 479.718 4.564 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409356819 HNNPYSQCQVHLMT-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB C/C=C1/C[N@+]2(CC(=O)c3ccc4c(c3)OCCO4)CC[C@@]34C(=Nc5ccccc53)/C(=C/O)[C@H]1C[C@@H]42 524731903 OMXDADHFYOVLDC-LEAXMSAQSA-O 469.561 4.675 30 40 JJEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F 863376 VPPFTGBMPUJQLJ-SSOJOUAXSA-N 465.521 4.768 30 40 JJEB O=C(C[N+]12CCC(CC1)[C@@H](C(O)(c1ccccc1)c1ccccc1)C2)c1ccc([N+](=O)[O-])cc1 1818639 ZCDKFNSQGBARMP-GGZQPEMISA-N 457.550 4.570 30 40 JJEB CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 9009344 KFZAWYGJSXAKCC-QFIPXVFZSA-N 484.559 4.710 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccc(Cl)cc1 9046114 RMNLBSRBEOMUQN-LFVOPCPISA-N 462.015 4.567 30 40 JJEB CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 9445365 RDZXEANGQNRNSI-UHFFFAOYSA-N 459.637 4.952 30 40 JJEB CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2C2CC2)cc1 9851567 IZNVZTBUJXHRHE-YXKKDJNZSA-N 471.966 4.639 30 40 JJEB CCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(I)c1OCC 13896446 YLQOMSTUJCHKDQ-ATVHPVEESA-N 494.354 4.980 30 40 JJEB CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nnc(C(C)C)s2)ccc1O 16750850 SZVIHHHEKZCVJU-IBGZPJMESA-N 483.521 4.688 30 40 JJEB CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 20444199 KFRJCXCZJYNPMZ-NIYFSFCBSA-N 492.616 4.719 30 40 JJEB COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 247845072 PJPFYYLRXGXFRX-NXNJFABFSA-N 479.492 4.528 30 40 JJEB C=CCn1c(SCC(=O)N2c3ccccc3S[C@H]3C=CC=C[C@@H]32)nnc1-c1ccccc1O 408544175 SMPBJQASGGMANL-RXVVDRJESA-N 474.611 4.931 30 40 JJEB COc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1OCc1ccc(Br)cc1 408926726 XTELRMWOBCJDDZ-ZVHZXABRSA-N 489.391 4.658 30 40 JJEB N#Cc1ccccc1COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1Cl 409131189 KCTVZAUUEQLZAQ-FRKPEAEDSA-N 463.298 4.565 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)cc1 409299914 VWPSAUUAEUAYRH-UHFFFAOYSA-N 492.329 4.657 30 40 JJEB CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F 2050119 OVMXHDFUNCJKKV-OAQYLSRUSA-N 465.497 4.552 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 8817681 BPRFZFMKBKJKNA-OAQYLSRUSA-N 464.543 4.950 30 40 JJEB COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC 9043066 MZGNDRCLTHMWQS-OAQYLSRUSA-N 494.569 4.877 30 40 JJEB C/C(=N/N=C1\NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1ccc(Cl)cc1 9059260 PYKSIGZYLTVHDH-WVQWDSLKSA-N 469.781 4.987 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cccc(Cl)c1 9068874 DINJCUZBEXMMMO-MOBKVPTQSA-N 452.938 4.850 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@H]3c2cccnc2)cc1OC 9243502 HWSMKQWYEDMHKF-QYBDOPJKSA-N 452.514 4.864 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OCc2ccccc2)c1 9313057 NDNOCORJUIXTKJ-XHCCPWGMSA-N 499.563 4.814 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc(Cl)c3)ccc2O1 9424613 SXWZOGJVSVTMGH-WNSKOXEYSA-N 460.917 4.837 30 40 JJEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)c1 9463214 CQFQIDOSTIOHQH-SANMLTNESA-N 485.536 4.678 30 40 JJEB C[C@@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)C(=O)NC1(C#N)CCCCC1 9506727 KNZWVSNLLFOSFW-GOSISDBHSA-N 463.582 4.956 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1C 9993896 ZUUYZHJDYPYHLM-RUZDIDTESA-N 472.541 4.966 30 40 JJEB C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc(OC(F)F)cc1 12651763 FSCGXWGDGIAPAA-ZVHZXABRSA-N 476.461 4.833 30 40 JJEB Cc1ccc(S(=O)(=O)n2cc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc32)cc1 18115204 ZSKXNJCDXDRJOP-OGLMXYFKSA-N 484.581 4.735 30 40 JJEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3CCN(Cc4ccccc4)CC3)c2C#N)C1 23253762 YTDJBDSXAQZSFV-OAQYLSRUSA-N 464.679 4.917 30 40 JJEB C=CCN1c2ccc(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)cc2-c2ccccc2S1(=O)=O 33271947 BUBBQBUKLLWKDT-UHFFFAOYSA-N 489.597 4.829 30 40 JJEB COc1ccc(/N=C2/[C@H](N3CCN(C)CC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)cc1 33435859 BISRRZAICLUVCV-MSJKFPMMSA-N 481.040 4.992 30 40 JJEB CCOc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1 34771481 OXTYDFNWEPMQSO-YSMPRRRNSA-N 463.490 4.870 30 40 JJEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(OCC)c1OCC#N 59136407 XJCSIVBDFAAQRF-GHRIWEEISA-N 465.506 4.527 30 40 JJEB CCCCCCCCN1C(=O)/C(=C/c2c(NCC)nc3ccc(C)cn3c2=O)SC1=S 95927180 GESLSGOAYNBHTA-JXAWBTAJSA-N 458.653 4.996 30 40 JJEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccco1 102528182 UIAATNPLVBFMSV-SELCWUDQSA-N 465.418 4.563 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 102882889 QJSXSHXJUCHTCB-CZNAVJSXSA-N 494.632 4.946 30 40 JJEB Cc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2C)cc1Br 251155625 HMTCPGIHOSABPW-DVNLOIAZSA-N 478.390 4.552 30 40 JJEB CCOc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OCC(=O)Nc1ccccc1C 409013927 OOEMPDXULQAYLT-QQXSKIMKSA-N 462.575 4.732 30 40 JJEB COc1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)o2)c([N+](=O)[O-])c1 409159618 OEVBIXLFZLGEIK-SRZZPIQSSA-N 461.455 4.972 30 40 JJEB CN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)Nc3ccccc3)cc2)C2=C1CCCC2=O 409259904 HLWKGDDUOZADBE-UHFFFAOYSA-N 456.542 4.747 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2ccccc2)c(Br)c1 409407325 TUGNIDQJYKVKSR-CPLUKWAASA-N 485.765 4.823 30 40 JJEB C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC)c(OC)c1)N(C(C)=O)c1ccccc1-2 2113921 TXDHEZSMGNAMFC-QHCPKHFHSA-N 464.547 4.668 30 40 JJEB Cc1nn(CSc2nnc(C)n2/N=C/c2ccc(OCc3ccccc3)cc2)c(C)c1[N+](=O)[O-] 2733244 PEHRBCXRFQKWHE-ZMOGYAJESA-N 477.550 4.519 30 40 JJEB COc1ccc(/C=N/n2cn[nH]c2=S)cc1COc1ccc(Cl)cc1Br 2790138 BKHOPQMLJZDAFH-ODCIPOBUSA-N 453.749 4.826 30 40 JJEB C=C(C)COc1ccc2c(C)c(CC(=O)Nc3cc(OC)c(OC)c(OC)c3)c(=O)oc2c1C 8879598 FCESGEAZTWDQAR-UHFFFAOYSA-N 467.518 4.572 30 40 JJEB biogenic O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccccc1F 9072213 OUXIMYAAELPEQC-NHFXJNLRSA-N 490.325 4.655 30 40 JJEB CCc1cc(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)n2c(nc3ccccc32)c1C#N 9284213 XZCSAVPTCSYHSY-UHFFFAOYSA-N 497.580 4.732 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 9424610 SXWZOGJVSVTMGH-IQMFZBJNSA-N 460.917 4.837 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 9424611 SXWZOGJVSVTMGH-NPMXOYFQSA-N 460.917 4.837 30 40 JJEB CC(C)Cn1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2cc(Cl)ccc2c1=O 10021547 VBKICJOJDAWVBE-UHFFFAOYSA-N 472.973 4.884 30 40 JJEB O=C1C=CC2=C(c3ccccc3C(=O)O)[C@@H]3C=CC(O)=C(Br)[C@@H]3OC2=C1Br 19801380 IOVKTWVYZPLVNZ-BBATYDOGSA-N 492.119 4.633 30 40 JJEB N#CCc1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 20239879 FGHHDNNEPRDWTN-UHFFFAOYSA-N 474.369 4.893 30 40 JJEB COc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)ccc1OCC(N)=O 96602016 AQMDQZAVQTWQQR-OUGGDVFGSA-N 483.565 4.635 30 40 JJEB Cc1csc([C@H](C#N)C(=O)CSC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)n1 96869803 ITODEGNKWVBQHA-YBCYLVPRSA-N 476.558 4.944 30 40 JJEB C#CCOc1c(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)cc(Br)cc1OC 214377797 JXOHONUVMDFBLQ-VCHYOVAHSA-N 476.323 4.845 30 40 JJEB CCOc1ccc(N=C2NC(=O)/C(=C/c3ccccc3I)S2)cc1 408552034 RLONUQLKSAVPKR-WJDWOHSUSA-N 450.301 4.582 30 40 JJEB CC[C@@H](C)Oc1c(I)cc(/C=N/OCc2ccccc2C#N)cc1OC 408593714 CQAXNXRKJVNEQG-CHOFVFFHSA-N 464.303 4.899 30 40 JJEB COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C/c1ccc(OC)cc1OC)C3=O 1081802690 NNLADORLTZRWOJ-NIQDBXHUSA-N 459.454 4.516 30 40 JJEB C[C@@H](Oc1ccc(Br)cc1Br)C(=O)N(CCC#N)c1ccccc1 3376669 HYMUMOLYXNGHTP-CYBMUJFWSA-N 452.146 4.926 30 40 JJEB Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1 8747421 JSIFVZLWUQHDTF-INIZCTEOSA-N 493.054 4.517 30 40 JJEB C=CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1cc2cccc(OC)c2o1 9328729 HNVHLLLRQWZEKH-UHFFFAOYSA-N 460.559 4.957 30 40 JJEB OCCn1c(-c2ccccc2)c(-c2ccccc2)c2c1ncn1nc(CO/N=C/c3ccccc3)nc21 9348428 ATSIZQBVOJEBDD-FDAWAROLSA-N 488.551 4.956 30 40 JJEB O=C(/C(=C\Nc1cc(Cl)ccc1C(=O)O)c1nnnn1-c1ccccc1)c1ccc(F)cc1F 16523753 LIUFSBIGFSOROG-LDADJPATSA-N 481.846 4.628 30 40 JJEB Cc1cc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 18190208 CUWPIFQRBOJKPL-MOSHPQCFSA-N 476.602 4.701 30 40 JJEB CCN(CC)c1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)cc1 18198879 VOAXYYRMUDIKRI-QHCPKHFHSA-N 460.607 4.834 30 40 JJEB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 20016729 DDKLSGIGZAHAIK-GFCCVEGCSA-N 498.420 4.903 30 40 JJEB N#Cc1c(NC(=O)CCc2nc(CSc3nc4ccccc4o3)no2)sc2c1CCCC2 21355505 QWKGQSJEUSKONT-UHFFFAOYSA-N 465.560 4.886 30 40 JJEB Cc1nn(-c2ccccc2)c(C)c1C(=O)/C(O)=N/c1nc(CN2C[C@@H](C)C[C@@H](C)C2)cs1 22295834 USXARWKOQQKEAG-IYBDPMFKSA-N 451.596 4.894 30 40 JJEB CCN1C(=O)/C(=C/c2ccc(O)c(I)c2)S/C1=N/c1ccc(OC)cc1 97466957 BSKROCSJHFIUCX-BBNBJWFKSA-N 480.327 4.629 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 102806164 ITCFMKCHGLQTJL-LFVOPCPISA-N 459.285 4.925 30 40 JJEB CCOc1cc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc(Br)c1OCc1ccccc1 103337889 IFGKARXBXLSVKV-DGSRBQDKSA-N 485.330 4.655 30 40 JJEB C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 141534968 SSYLYEIWCGUTMO-IWIPYMOSSA-N 499.548 4.681 30 40 JJEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(OC)c([N+](=O)[O-])c3)S2)cc1 408741820 NXZFDDHDVJEPEV-YBEGLDIGSA-N 478.324 4.656 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2c(OC)ccc3ccc(OC)cc23)C1=O 409053069 WYXQAPQSNJANNP-JCMHNJIXSA-N 489.549 4.719 30 40 JJEB CC(C)/N=C1\S/C(=C/c2cc(Cl)cc(I)c2O)C(=O)N1C(C)C 409211985 LCPLZEBCAHWMPN-GEHGQZCVSA-N 464.756 4.739 30 40 JJEB CCOc1cc(N(C)C)ccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409281941 NNIULIPUYWMHBN-UHFFFAOYSA-N 471.399 4.803 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409365221 YBIRUGQTSNFXPH-HSZRJFAPSA-N 477.634 4.884 30 40 JJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC)cc3OC)CC(=O)O4)C2=O)c(OC)c1 524730609 OYNSLMQEBMEEJC-ULDGNCBVSA-N 488.492 4.778 30 40 JJEB biogenic C=CCSc1nnc2c(n1)O[C@@H](c1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1-2 2113613 ZMRUAMBWEXCAKD-KRWDZBQOSA-N 472.324 4.991 30 40 JJEB C=C(C)Cn1c(SCCc2ccccc2)nc2ccc(I)cc2c1=O 2223989 PLUKVSYWSYOANL-UHFFFAOYSA-N 462.356 4.912 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(OC)c1 4787961 CGFOBBSKFYKKAR-OAEOJWKDSA-N 481.589 4.574 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 8818334 UWKUKMAZTBUSBK-JOCHJYFZSA-N 493.903 4.820 30 40 JJEB COc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nnc2-c2ccccc2OC)cc1 9509511 XSUZYOGIAIUJQH-UHFFFAOYSA-N 499.596 4.990 30 40 JJEB Cc1nc(Cc2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3-c3cccc(F)c3)o2)cs1 9866633 QBFQUJBKEIPPFJ-UHFFFAOYSA-N 482.566 4.574 30 40 JJEB C=CCn1c(SCC(=O)NCCCN(C)c2ccccc2)nnc1-c1ccc(Cl)cc1 10240268 OMTJCULCAKFIAW-UHFFFAOYSA-N 456.015 4.519 30 40 JJEB CCOc1cc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)ccc1OCC(=O)N(C(C)C)C(C)C 13071977 SMBJOJNNVFFLMX-ZRDIBKRKSA-N 454.523 4.914 30 40 JJEB N#C[C@@H](C(=O)CN1CCN(Cc2ccccc2)CC1)c1nc(C23CC4CC(CC(C4)C2)C3)cs1 19358045 CLEGQSFYFCIAKH-YJRCPEHFSA-N 474.674 4.605 30 40 JJEB COC(=O)c1ccc(Cl)c(/N=C/c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)c1 59250457 IHOFZRUSWLHLIS-OPEKNORGSA-N 454.866 4.681 30 40 JJEB CCOC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1Br 408964922 IOALKTPFVBBVMA-WOJGMQOQSA-N 475.364 4.591 30 40 JJEB C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCC 409067420 YAQFSWXLMIFCPW-LDADJPATSA-N 499.350 4.799 30 40 JJEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1 409145984 RLAPEYQZKZLXPP-WQRHYEAKSA-N 452.875 4.699 30 40 JJEB CCOc1ccc(C(=O)O)cc1C1C2=C(CC(C)(C)CC2=O)N(CC(=O)O)C2=C1C(=O)CC(C)(C)C2 409207847 BFKOZKRHPYCYGA-UHFFFAOYSA-N 495.572 4.554 30 40 JJEB COc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1OC(C)=O 409288066 CITIMNWJKNUVOY-UHFFFAOYSA-N 481.430 4.898 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc1OC 409351921 XPARMUSEBCNVPB-FYJGNVAPSA-N 452.532 4.552 30 40 JJEB CCOc1ccc([N+](=O)[O-])cc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531276713 WQSROWLQSUSCRH-GHONEHJGSA-N 473.327 4.862 30 40 JJEB N#CCCN(c1ccc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc1)S(=O)(=O)c1ccccc1 1628515 NJNISDAJWQOXRV-QJOMJCCJSA-N 491.956 4.793 30 40 JJEB Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12 2370929 IVZHEJSEEWRDTE-VFLNYLIXSA-N 465.542 4.522 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1cccc(OC)c1 2448522 CMNZEIFMLZHFPC-UHFFFAOYSA-N 473.396 4.941 30 40 JJEB COc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 6443258 RTRORQVJAQQTLF-SIBVEZHUSA-N 469.541 4.992 30 40 JJEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)c1 9124182 VTPIFWHMKUSBFN-JOCHJYFZSA-N 492.553 4.876 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1Cl 9184946 MYKQZKZJQYAFCE-NRFANRHFSA-N 477.388 4.922 30 40 JJEB CCCCOc1cccc(N2/C(=N/C(=O)[C@@H](CC)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 9423339 UIVBODYCOITOQR-WTSUGPSESA-N 486.659 4.661 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3C)cc2)[C@H]1c1ccncc1 9424413 FLAWIAALTJYJSC-RUZDIDTESA-N 472.541 4.584 30 40 JJEB CC(C)Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2ccccc2c1=O 9635001 MKSRJKGRMYFYDK-UHFFFAOYSA-N 466.632 4.985 30 40 JJEB Cc1nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)c2c(C)c(C)sc2n1 13163631 IHKOAUODCFDMOW-KRWDZBQOSA-N 469.636 4.816 30 40 JJEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)c(OC)c1OC 13553092 GFAJWSBLRKMOSQ-NYHFZMIOSA-N 462.502 4.673 30 40 JJEB C[C@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 13619162 AHVKCAGDQPGHOF-VWKPWSFCSA-N 454.983 4.804 30 40 JJEB C=CCN(C(=O)c1cccc(S(=O)(=O)N(CCC)CCC)c1)c1nc2c(s1)CCCC2 14165507 YYCVUFIAPNJAGJ-UHFFFAOYSA-N 461.653 4.665 30 40 JJEB COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)o2)cc1 21799621 WWTXNIHAPVMWDG-VGOFMYFVSA-N 470.573 4.985 30 40 JJEB O=C(Oc1ccc(/C=N\N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-])c1cccc2ccccc12 32923359 MJKRNUVLHLHSOM-DICXZTSXSA-N 465.421 4.597 30 40 JJEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2c(Br)cc(O)cc2Br)c1O 38162405 MDHDCEZTZFDDCV-CNHKJKLMSA-N 460.078 4.680 30 40 JJEB O=S1(=O)OC(F)(F)[C@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 97950003 SYBYGAKZDAETJJ-LURJTMIESA-N 496.575 4.613 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)cc1 101287817 VFNHVTUZGUHSHM-ZHHPLPSFSA-N 477.948 4.613 30 40 JJEB C=CCOc1cc(Br)c(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC 408965659 WXWROQBNJFRJPK-YBFXNURJSA-N 475.364 4.923 30 40 JJEB C[C@H](Oc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)C(=O)O 409278634 FFLZFIXFJWPGAH-HNNXBMFYSA-N 453.926 4.832 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409357880 KMTSWQBVRDOTEE-HXUWFJFHSA-N 477.634 4.920 30 40 JJEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Br)ccc3O)C(=O)N2C)cc1 1012434 VKROUOVGDWVKDL-XAEZOWLJSA-N 461.337 4.565 30 40 JJEB N#Cc1ccc(Oc2cccc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)cc1C#N 1312189 VNGNFDDGHMNCBU-UHFFFAOYSA-N 461.817 4.824 30 40 JJEB C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc1 2890326 IQGCFSPMPDZBBZ-QFIPXVFZSA-N 452.938 4.508 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(C)c1 4126054 FWDUKZXMUCOAHN-XMMPIXPASA-N 458.489 4.872 30 40 JJEB COc1ccccc1NC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1ccc(C#N)cc1 8861920 IEMLQMUVGJJCFJ-DEOSSOPVSA-N 454.555 4.915 30 40 JJEB CCOC(=O)N[C@@]1(C(F)(F)F)C(=O)N(c2ccc(F)c(Cl)c2)C2=C1C(=O)CC(C)(C)C2 12413586 AKABHGRRYNTOEP-LJQANCHMSA-N 462.827 4.516 30 40 JJEB CSc1ncc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)n1-c1ccc(F)cc1 12823399 KXFGBZSFXUYORI-UHFFFAOYSA-N 495.580 4.934 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)cc(Br)c1OCc1ccccc1 15223924 AFTJQLPUITVNHR-UECXUJMOSA-N 495.373 4.568 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20229435 CKFRTAZYGBJNEP-XMMPIXPASA-N 450.579 4.786 30 40 JJEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)ccc1OCCC(C)C 22607051 UHCRVNDUNLZHEU-QHCPKHFHSA-N 492.620 4.758 30 40 JJEB C=CCn1c(COc2cccc(C)c2)nnc1SCc1nc2cc(Cl)ccc2c(=O)[nH]1 23934874 OXHUFEMDIICERJ-UHFFFAOYSA-N 453.955 4.534 30 40 JJEB COc1cc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)ccc1OCc1c(C)noc1C 32957445 OZIMBFVVCZUDAT-VULFUBBASA-N 490.556 4.916 30 40 JJEB CCCCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(C)c2)n(C)c1=O 97954154 ZILIBDHPFOZXSN-HXUWFJFHSA-N 451.615 4.744 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(OC)c(OC)c1 102720694 IUHZPPRXHGRXEA-IUKMQXEJSA-N 497.588 4.505 30 40 JJEB CCn1c(S/C(=C\c2cn(CC#N)c3ccccc23)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408634876 XNIVATURVPSSGC-XKZIYDEJSA-N 489.557 4.678 30 40 JJEB N#CCc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409027366 BHTQDLYQEVPIRM-UHFFFAOYSA-N 474.369 4.893 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 409161804 AZLXRNQNCZWORE-LDADJPATSA-N 473.348 4.689 30 40 JJEB COC(=O)COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1 409310940 XLAPOBJDDFORCN-UHFFFAOYSA-N 498.377 4.641 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1c(C)cccc1CC 409364270 WXJBZCFKHAYNFV-UHFFFAOYSA-N 466.607 4.962 30 40 JJEB C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)Nc4cccc(C#Cc5ccccc5)c4)CC3)cc2NC1=O 589715196 JFZJVQCBFGHKCD-HXUWFJFHSA-N 493.563 4.933 30 40 JJEB Cc1sc2nc(SCC(=O)Nc3sccc3C#N)n(-c3ccccc3)c(=O)c2c1C 1805631 MUCZCMAKOONSQA-UHFFFAOYSA-N 452.586 4.728 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccc(F)cc1)C(=O)[C@@]2(NC(=O)c1ccc(F)cc1)C(F)(F)F 2493517 XTRVQFCRIQXQNZ-XMMPIXPASA-N 492.444 4.681 30 40 JJEB O=C(/C=C/c1ccccc1)CC1=N[C@@H]2NN(c3ccccc3)C(=O)C2=C1CC(=O)/C=C/c1ccccc1 5664071 UHSXOCZMZZRUJK-KZZZAHLNSA-N 487.559 4.960 30 40 JJEB N=c1c2sc3nc4ccccc4n3c2ncn1/N=C/c1ccc(OCc2ccccc2)cc1 8426341 MLMMNEHQAGPPPM-QMKOEEHCSA-N 450.527 4.839 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9270542 XPJFHNJSSRMWJL-NPJIAGGLSA-N 480.605 4.638 30 40 JJEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(Br)cc1 9539893 MYRXOTIFPICDBC-UHFFFAOYSA-N 492.325 4.938 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)n(Cc2ccco2)c1C 9548714 JHTHJKJNXNFANZ-UHFFFAOYSA-N 472.574 4.807 30 40 JJEB C=CCOc1cccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1 10337858 IDQCYDKRJMOSEG-UHFFFAOYSA-N 450.560 4.778 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)nnc1[C@H]1COc2ccccc2O1 13117103 MNPSNTGHLRFBTN-JOCHJYFZSA-N 491.573 4.656 30 40 JJEB O=C1N/C(=N\N=C\c2cccc(Br)c2)S[C@H]1Cc1ccc(SC(F)F)cc1 18209100 MBTDVYAWXIOOKB-GTQIFZCBSA-N 470.364 4.928 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(Cl)cc1 20134089 CXTOYVPKOWGQJG-QFIPXVFZSA-N 456.970 4.659 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccccc1OC 20442921 CELQZQPTZXNFAG-VWLOTQADSA-N 480.605 4.650 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccncc1 20461456 ODHNUHXFMDSQNM-SANMLTNESA-N 485.584 4.581 30 40 JJEB COc1ccc(-c2nc(C)c(/C(O)=N/c3nc(CN4C[C@@H](C)O[C@H](C)C4)cs3)s2)cc1 25059153 USBJWKFFHHQBCF-ZIAGYGMSSA-N 458.609 4.829 30 40 JJEB C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccc(OC)c(Cl)c2)c1=O 28538028 ZZYCJPIUOSZWNY-UHFFFAOYSA-N 474.970 4.539 30 40 JJEB C[C@@H](C(=O)N(C)C/C(O)=N/c1ccccc1C(F)(F)F)N1CCN(c2ccccc2Cl)CC1 32819334 KRFITFSKZWCDPX-INIZCTEOSA-N 482.934 4.616 30 40 JJEB COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 35147216 OLDQIHSANGXHSK-OZQZAAJESA-N 499.563 4.933 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3cccc(O)c3)c2c1 35164351 MTQQGMLDNTXUNC-MHZLTWQESA-N 482.536 4.632 30 40 JJEB CCCC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O 36093500 YXPKRHPWUNOSFX-MNWLEOAJSA-N 455.580 4.737 30 40 JJEB C=CCn1c(CSc2nnc(-c3ccccc3)n2C)nnc1SCC(=O)c1ccccc1 36646009 BWJAKEHXBVGSAB-UHFFFAOYSA-N 462.604 4.527 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 96301082 OUUMHLUSAOMNTE-DEOSSOPVSA-N 459.546 4.649 30 40 JJEB COc1cc(/C=C2/Cn3cccc3C2=O)ccc1OCC(=O)Nc1ccc(Br)cc1 96941985 BJSAZJUWVFMTTP-WJDWOHSUSA-N 467.319 4.557 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccc(F)cc3)c(OCC)c2)C1=O 409082943 RLKRJNCXABPWHE-STZFKDTASA-N 499.560 4.761 30 40 JJEB CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Br 409277150 AADZKKRHMBPZID-UHFFFAOYSA-N 479.172 4.765 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N4CCCC4)o3)cc12 409305810 XLHGOIIVRIVDMK-UHFFFAOYSA-N 454.486 4.894 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC 409318574 WXEQMVAGSFKDGZ-UHFFFAOYSA-N 473.327 4.691 30 40 JJEB Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 845149 IQRBFSUQWWFWOC-QMMMGPOBSA-N 461.307 4.670 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC(C)=O)cc1 1427472 KAPQGIUOKOUHRH-GAJHUEQPSA-N 451.544 4.598 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1cccnc1 2207833 FYAUIHQLTFDZBO-UHFFFAOYSA-N 457.559 4.836 30 40 JJEB CCOCCCn1c(SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)nc2ccccc2c1=O 3271639 RSQUROLUAJKPLP-JJIBRWJFSA-N 477.630 4.796 30 40 JJEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1 3311558 TUMACTWTMXYEFB-UHFFFAOYSA-N 453.281 4.892 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(C)s1 4766238 RZTXYKIQRPAKGN-IJIZOXLDSA-N 471.619 4.936 30 40 JJEB CCOc1cc(N(CC)CC)ccc1/C=C1\S/C(=N/c2ccc(C(=O)OC)cc2)N(C)C1=O 8438908 ICCFFOKTHRNFLK-INCSMEFSSA-N 467.591 4.952 30 40 JJEB CCOC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(OC)cc2)c1C#N 8448631 MDXRJNRKUPKVKJ-UHFFFAOYSA-N 452.557 4.972 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 9007570 CWNGFWBRAHCGPT-AYWGPLOBSA-N 452.570 4.887 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1 9455301 QAKCBJDSZFJLSF-AREMUKBSSA-N 483.520 4.801 30 40 JJEB COC(=O)c1c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)sc2c1CC[C@@H](C)C2 9934831 DCWNZRFHZMOUHA-GCYXGZDWSA-N 453.314 4.786 30 40 JJEB C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nc2ccccc2n1CCOC 11490151 ULXRGTCWMKWIQN-UHFFFAOYSA-N 480.453 4.814 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCC(Cc4ccccc4)CC3)o2)cc1 12421045 RBUSNUPPIJIOKD-UHFFFAOYSA-N 478.618 4.703 30 40 JJEB COc1cc([C@@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)ccc1OCc1ccccc1F 15022625 FJTBWFBFOMEZPB-IBGZPJMESA-N 458.441 4.777 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@H]2c2ccccc2)nc1C 16733635 QGHBRTQFMFCFBG-LJQANCHMSA-N 462.527 4.638 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 19898527 WLMOZYYXVZOTEY-UZTOHYMASA-N 495.572 4.547 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 20264010 NRXLSKGEKHLETB-QFIPXVFZSA-N 470.997 4.786 30 40 JJEB C=CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 26465049 BFFMQHSFFRGCNG-RQZCQDPDSA-N 477.742 4.769 30 40 JJEB Cc1nc2c3ccccc3nc(SCC(=O)[C@@H](C#N)c3nc(-c4ccccc4)cs3)n2n1 32777268 ALHUGWIWSSTOFZ-QGZVFWFLSA-N 456.556 4.678 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3)c2c1 35164845 IGORULZKRARZQH-RUZDIDTESA-N 452.510 4.998 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 102874034 SUUSLQUEKRDVER-NPJIAGGLSA-N 498.595 4.777 30 40 JJEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@]12C 118918236 QNQACIGXQHKRNE-CGXMCACTSA-N 480.653 4.609 30 40 JJEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(I)c1OC 408533095 PTBOWELLERIAPU-BOPFTXTBSA-N 494.354 4.899 30 40 JJEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(OC)c(Cl)c2)C1=O 408535851 XJDMWLACOJSKMY-ODLFYWEKSA-N 458.923 4.588 30 40 JJEB CN1C(=O)/C(=C/c2cc(Br)c(I)o2)SC1=Nc1ccccc1 408955072 VWCWIKPDSDYXCY-GPHIBNKYSA-N 489.132 4.881 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc([N+](=O)[O-])cc1 409314136 RLUGCYJIVDEMCL-UHFFFAOYSA-N 480.322 4.693 30 40 JJEB C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(C)cc3)N2C1=O 2131672 NSTMUSKLTRXALJ-BDYUSTAISA-N 490.563 4.875 30 40 JJEB biogenic O=C(C[C@H]1S/C(=N/c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccccc1F 3245923 DCCKBXPCVRNILP-SIHNDCSESA-N 477.517 4.715 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C#N)c2)nnc1-c1ccc(Br)cc1 3399578 RJXOVFNSBFGTPR-CQSZACIVSA-N 468.380 4.885 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccccc1F 4762002 UCECTPQPSJGOAW-PNDGYVOYSA-N 469.553 4.705 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)c(Cl)c1 4767320 FPLYPBVVPVQIBY-JVMOKEISSA-N 466.361 4.558 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCOC)cc1OCC 8384166 KVDFHRHOOQIPIK-RUZDIDTESA-N 495.572 4.664 30 40 JJEB Nc1c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc2n1/N=C/c1cccnc1 8871188 UTKXMTHHVSQDGV-KKMKTNMSSA-N 497.367 4.584 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 9270699 YUPHURORJBUWMV-NPJIAGGLSA-N 480.605 4.636 30 40 JJEB CCOC(=O)C1=NN(c2ccccc2OC)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 9309408 CIQZYYMPEIBFQU-HSZRJFAPSA-N 469.588 4.810 30 40 JJEB COC(=O)c1ccc(/C=C/c2cc(S[C@H](C)C(=O)O)n3c(nc4ccccc43)c2C#N)cc1 9493478 GXRRIYCWLJPNMP-SAAWKEMMSA-N 457.511 4.881 30 40 JJEB COc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)cc1 9720682 LRSJYZRCUNHADB-ZSOIEALJSA-N 484.169 4.817 30 40 JJEB N#CN/C(=N\c1ccccc1Cl)S[C@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O 13574494 CXUGKMYRWGNTKJ-HNNXBMFYSA-N 453.738 4.770 30 40 JJEB C=CCOc1cc(N(CC)CC)ccc1/C=C1\C(=O)NN(c2ccc(Cl)c(Cl)c2)C1=O 16678456 PCYQNXXLGBUKHP-LDADJPATSA-N 460.361 4.866 30 40 JJEB CCOc1ccc([C@@H]2N/C(=N\c3nc4ccccc4o3)Nc3c2c(=O)[nH]c2ccccc32)cc1 22531828 XPLMZOJAEUHDNN-QFIPXVFZSA-N 451.486 4.860 30 40 JJEB CCn1cc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cn1 22579450 YFNFAEQBJDPYJD-FNZWTVRRSA-N 467.573 4.607 30 40 JJEB Cc1noc(C)c1COc1ccc(CC(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1 32708049 NLIQEYZHZXUJQQ-YSMPRRRNSA-N 474.557 4.837 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)c1 101313269 DFBWXUQGJMFGPL-HOGKFDNTSA-N 480.904 4.836 30 40 JJEB CC(=O)O[C@@H]1C[C@@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3/C=C/1C)C2(C)C 107428400 WTURHHSEHGCTBS-QMJZYIIWSA-N 480.601 4.668 30 40 JJEB biogenic,in-vitro Cc1c([N+](=O)[O-])c(C)c2c(=O)cc(C(F)(F)C(F)(F)C(F)(F)C(F)F)oc2c1[N+](=O)[O-] 2323518 PUYSEWGYYDLEKF-UHFFFAOYSA-N 464.221 4.854 30 40 JJEB Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 2378080 HQOUOMHJUYTYJI-WYMPLXKRSA-N 467.963 4.597 30 40 JJEB CCN(CC)c1nc(N/N=C/c2ccc(N3CCOCC3)cc2)nc(Nc2ccc(C)c(Cl)c2)n1 6078552 MQEXIHZLZGEROU-WPWMEQJKSA-N 495.031 4.706 30 40 JJEB CCOc1cc(Br)c(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 9012053 TVVIVLRJSXWQRX-XQGMVTDFSA-N 491.363 4.788 30 40 JJEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 9424527 STGZQEYPKUZQCD-UPCLLVRISA-N 459.498 4.780 30 40 JJEB O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H]1c1ccco1)c1ccco1 9435665 QOFBUCDPCXXJCD-KRWDZBQOSA-N 465.512 4.799 30 40 JJEB C=CCn1c(SCC(=O)N[C@H](C)c2cccc(Cl)c2)nnc1[C@@H]1COc2ccccc2O1 13113337 MCAAULNMUMAXLT-QRWLVFNGSA-N 470.982 4.600 30 40 JJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 14133280 FPOZSPMSIWQAKN-UHFFFAOYSA-N 458.971 4.744 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20394600 HPWDBOFCCIAZOJ-VWLOTQADSA-N 480.605 4.793 30 40 JJEB COc1ccc(/C=N/N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)CN3[C@H]2c2ccc(F)cc2)cc1 34782570 UJOBPXHXKSEWRU-CCZMGSLPSA-N 454.505 4.617 30 40 JJEB biogenic C/C(=N/Nc1ccccc1C(=O)O)c1cc(/C(C)=N/Nc2ccccc2C(=O)O)c(C)nc1C 39502339 YOZUTXURSNSBMT-UKNVNEPJSA-N 459.506 4.767 30 40 JJEB CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(-c3ccc(OC(C)=O)cc3)cc2)cc1 39589209 FVAMYCXJJWMITF-UHFFFAOYSA-N 486.524 4.781 30 40 JJEB CC[C@H]1CCc2nc(NC(=O)C3CCN(c4oc(-c5ccco5)nc4C#N)CC3)sc2C1 59317998 MSIYNZBYEUWXJS-AWEZNQCLSA-N 451.552 4.633 30 40 JJEB O=C1C(=O)N(c2cccc(Br)c2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1 101104153 GWXSCKSQTDAIDJ-YDJIHCHBSA-N 479.286 4.984 30 40 JJEB CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102892492 CZXCRYKSVNWZRH-HOGKFDNTSA-N 466.490 4.780 30 40 JJEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)C(=O)NC1=S 408903154 QBSVUINANMZJMR-CXUHLZMHSA-N 461.370 4.694 30 40 JJEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 409218497 VQGOZHULTTWADT-MSBDOUPJSA-N 456.524 4.880 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(F)cc1 409318820 ZVYQHKWSBZDYDB-UHFFFAOYSA-N 453.315 4.924 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(C)c3)c(OCC)c2)SC1=S 409348447 NOFKFUYRQFTQAL-STZFKDTASA-N 468.600 4.798 30 40 JJEB CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccc(C)cc3)n2)c(C#N)c1C 409385141 JLDXOVIJGVCKMW-UHFFFAOYSA-N 466.588 4.910 30 40 JJEB Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1 877205 IHUGZSIGVGKGFI-UHFFFAOYSA-N 453.951 4.549 30 40 JJEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1 3162223 LXBURUDPFYJBKV-AUEPDCJTSA-N 474.233 4.669 30 40 JJEB C=CCn1c(C)cc(C(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)c1C 3338402 JPUFTQVDVHCPMP-UHFFFAOYSA-N 469.570 4.613 30 40 JJEB COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccccc2)cc1OC 9319453 NYUVVGHBDNQQOX-JOCHJYFZSA-N 482.540 4.976 30 40 JJEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 9375194 JYQWWPMWGVJCLJ-FQEVSTJZSA-N 491.481 4.979 30 40 JJEB CCCCOc1cccc(N2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)c1 18189959 HNCFCVXPBFEMSN-UHFFFAOYSA-N 465.575 4.723 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC(C)C)cc1 20192789 OAVXZQTTYIHLLR-XMMPIXPASA-N 468.569 4.923 30 40 JJEB C=CCN(C(=O)c1cccc(Br)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 21838316 ZMVZIJQLVWYGKX-UHFFFAOYSA-N 477.405 4.809 30 40 JJEB Nc1nc(N)c(/C=N\c2ccc(Br)cc2)c(Nc2ccc(Br)cc2)n1 100366548 HDDBHWGGFGATQQ-AFPJDJCSSA-N 462.149 4.660 30 40 JJEB C=CCOc1ccc(Br)c(/C=C2\C(=O)N(c3ccc(C(=O)OC)cc3)N=C2C)c1 101602774 YGXIYTUNEZOLOW-UYRXBGFRSA-N 455.308 4.607 30 40 JJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OCC(=O)O)c2)cc1C(C)C 409295720 FUIGBXZEFOKUJE-UHFFFAOYSA-N 485.540 4.850 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409351870 BIJXXLNXCSSDRM-QFIPXVFZSA-N 481.597 4.770 30 40 JJEB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3sccc3C#N)c3ccccc3n2)cc1OC 3346032 SGRWAOHDCISSJY-UHFFFAOYSA-N 473.510 4.648 30 40 JJEB C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 3643338 GDGDOILIESTIFZ-FQEVSTJZSA-N 488.521 4.659 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccs3)[nH]2)n(Cc2ccc(F)cc2)c1C 8751834 MXYXNIOBZHLWRA-UHFFFAOYSA-N 466.567 4.741 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 8857686 DTOBWZAQNINARH-RUZDIDTESA-N 489.572 4.658 30 40 JJEB C=CCN(CC=C)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OC)c(Cl)c1 9023520 XNDZBQOMUMVXIG-UHFFFAOYSA-N 454.983 4.889 30 40 JJEB Cc1cccc(N2CCN(c3nc4ccccc4nc3[C@@H](C#N)C(=O)NC3CCCCC3)CC2)c1C 9075889 MICXSTBCQNYEHS-HSZRJFAPSA-N 482.632 4.629 30 40 JJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br 9307966 VYUNLVSQVNHJOC-UHFFFAOYSA-N 495.349 4.815 30 40 JJEB C=CCn1c(SCC(=O)N[C@@H](C)c2cccc(Cl)c2)nnc1[C@H]1COc2ccccc2O1 9478291 MCAAULNMUMAXLT-MGPUTAFESA-N 470.982 4.600 30 40 JJEB C[C@](C#N)(NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3)C1CC1 9509219 DMXIRKQWVWBDCN-RUZDIDTESA-N 478.643 4.617 30 40 JJEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)c(OC)c1OC 13553096 GFAJWSBLRKMOSQ-IVZQSRNASA-N 462.502 4.673 30 40 JJEB COc1ccc([C@@H](C#N)N2CCN(C(=O)c3cc(-c4cccs4)nc4ccccc34)CC2)cc1 16046753 MMGUGWACGIWDDG-RUZDIDTESA-N 468.582 4.995 30 40 JJEB COc1cc(/C=C2/Oc3c(ccc4c3CN(Cc3ccccc3)CO4)C2=O)cc(OC)c1OC 30822688 RTHXIYOJDZABMI-SSDVNMTOSA-N 459.498 4.681 30 40 JJEB Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Oc3ccccc3)cc2)c1 32504366 OTYAKZXRQYLDCT-ZLRXHDJFSA-N 492.622 4.631 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@H](C)NC(=O)c1ccccc1F 33744776 SDIKXIHTANUPIS-KRWDZBQOSA-N 489.576 4.978 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)c(C)c1 103129389 KYROCWMFENZHBU-NPJIAGGLSA-N 464.606 4.856 30 40 JJEB Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@H]3CCCC[C@@H]32)cc1 104080853 GQANNSRDVYFSQT-CJRSTVEYSA-N 478.632 4.752 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 104687850 WZIGHIUSBYKBAC-SRZAYZFLSA-N 471.340 4.722 30 40 JJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1 408929785 ODHFBJFVMCTSMM-DAZATKBVSA-N 460.939 4.548 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3O[C@@H](C)C(=O)O)cc12 409296583 UFVGZCIKEHATQX-INIZCTEOSA-N 483.480 4.552 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(F)cc1 409363072 SVVLMAUINBBBAO-UHFFFAOYSA-N 494.379 4.571 30 40 JJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc4[nH]ccc34)C[C@H]1C)C2=O 604404701 JEZQOBLQNSSODL-YYUOZPCZSA-N 452.894 4.757 30 40 JJEB biogenic COc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 6137167 OPZVWKBIPOKMKS-RUZDIDTESA-N 476.573 4.955 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cc2cccc(OC)c2o1 9303656 CBUCRAVPURLEIS-CQSZACIVSA-N 478.530 4.734 30 40 JJEB C=CCn1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)nnc1-c1ccccc1OC 9641637 GEBBKLGIWKRLMD-SFHVURJKSA-N 462.619 4.988 30 40 JJEB Oc1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccc(N2CCNCC2)cc1 16480928 UKLCFYQIVUASOB-WPWMEQJKSA-N 450.380 4.906 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(F)cc2)c(C)c1 24080606 ORCJRMCQPHPPAS-XMMPIXPASA-N 468.569 4.843 30 40 JJEB COc1cc(/C=N/Nc2cnnc(O)c2Cl)ccc1OCc1ccc(Br)cc1 33378172 LNJSLKLDFKBMDL-LSFURLLWSA-N 463.719 4.632 30 40 JJEB Cc1ccc(-c2cc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)c3ccccc3n2)cc1 34886444 OUVGCKZJKMHCSH-UHFFFAOYSA-N 484.581 4.933 30 40 JJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cccnc1 35164805 WAJMINDUZKDIEV-XMMPIXPASA-N 494.592 4.860 30 40 JJEB Cc1ccc(C(=O)N[C@@H](C(=O)N2CCCCC2)/C(=N/c2ccccc2)Nc2ccccc2)cc1 55103786 VHKJWJBWJWADMV-RUZDIDTESA-N 454.574 4.948 30 40 JJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3ccccc3Cl)c3ccccc13)[C@@H]1C=C[C@@H]2C12CC2 100531096 JNSKLVUFVXHNGV-JWGBMMLUSA-N 455.945 4.874 30 40 JJEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(C(C)(C)C)cc1 102925062 XNGUNGIQEDYSER-UVDRRRQGSA-N 488.632 4.622 30 40 JJEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 107848796 QHKDKGMRSDXZTJ-UHFFFAOYSA-N 473.942 4.644 30 40 JJEB Cc1cc(N/N=C2\C(=O)N(C3CSC3)c3ccc(Br)cc32)ccc1Br 223761310 KPEVEEUJLKECPT-XLNRJJMWSA-N 481.213 4.798 30 40 JJEB COC(=O)COc1ccc2ccccc2c1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385266 UMPFJUOZHOKSOG-STBIYBPSSA-N 463.493 4.651 30 40 JJEB COc1ccc(Nc2oc(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)nc2C#N)cc1 2418097 VYTZRPPWTBBBEL-CPNJWEJPSA-N 462.556 4.742 30 40 JJEB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2Sc2ccccc2C#N)cc1 3228638 SCPNPWUKTACJSO-INIZCTEOSA-N 459.527 4.852 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1OC(C)C 4767175 KDLZEBWBENHNAW-OAEOJWKDSA-N 481.589 4.573 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 9007558 LPEPJVRQLACXSF-NHFXJNLRSA-N 465.352 4.896 30 40 JJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccccc3)cc2)c1 9356898 ODROJUFDGYNPHV-AREMUKBSSA-N 470.569 4.714 30 40 JJEB Cc1ccc(CSc2nc(=O)c3c([nH]2)NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccncc2)cc1 9524344 SJJVXFARUVRWSB-HXUWFJFHSA-N 458.587 4.966 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc3ccc(C)cc3s2)nc2c([nH]c3ccccc32)c1=O 10245362 MSNAROJAPFJKEO-UHFFFAOYSA-N 461.572 4.713 30 40 JJEB C=C(C)CSc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)s1 12900367 KVKVQIDWWMXWAA-UHFFFAOYSA-N 498.721 4.502 30 40 JJEB CCNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(OC(F)(F)Cl)cc2)S1 15307343 XMGWLTMUYAYKGM-YIGGXCJMSA-N 467.925 4.512 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC 16733796 MDQXMNFTKWAQPN-OAQYLSRUSA-N 498.329 4.838 30 40 JJEB COc1cccc(-c2nc3n(n2)[C@H](c2cc(OC)c(OC)c(OC)c2)C2=C(CC(C)(C)CC2=O)N3)c1 17242780 HWWOHGKJJNLVGP-HSZRJFAPSA-N 490.560 4.638 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OCC=C)cc2)cc1 20219451 NNQYNWYJVCRKMT-SANMLTNESA-N 490.600 4.736 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1OC 20569652 MSFXWHOCPARKPN-DQLWACAZSA-N 481.589 4.574 30 40 JJEB N#C[C@H](C(=O)CN1CCN(c2ccccc2)CC1)c1nc(-c2ccc(Br)cc2)cs1 37008919 FKJHENRBWLQUPD-HXUWFJFHSA-N 481.419 4.571 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc(C(C)C)cc2)nc1C 102723413 MBLFEGGMEYSMNQ-LFVOPCPISA-N 480.542 4.889 30 40 JJEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1ccccc1O 102953908 YJQCSLMNDKZWMH-LPYMAVHISA-N 460.899 4.591 30 40 JJEB C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1Cl 409055166 DCMYRRBQDZLVHS-ZHZULCJRSA-N 470.978 4.615 30 40 JJEB C#CCOc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531310403 RJBUWFFGVBQROL-PVLQNKMRSA-N 468.351 4.575 30 40 JJEB C[C@@H](Oc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O 1531384704 KSKLRSBIZJCMLU-NXYZXBHKSA-N 492.329 4.560 30 40 JJEB CC(/C=C(\C)c1ccc(-c2ccccc2)cc1)=N/NS(=O)(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 4701688 OIQRADPKXINOOS-VQYBOMLGSA-N 480.502 4.928 30 40 JJEB O=C(C[C@H]1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 8385356 WEFOATLRLWBEQU-OAHLLOKOSA-N 460.909 4.985 30 40 JJEB Cc1c(C(=O)N2CCOCC2)sc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1C#N 8926617 OTBOIBIDFCWMPY-UHFFFAOYSA-N 482.389 4.505 30 40 JJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1F 9089448 XXKPOICUAPDULM-JOCHJYFZSA-N 474.960 4.796 30 40 JJEB Cc1nc2ccc(Cl)cc2cc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 58297436 FYUYHPJGGQNMSP-UHFFFAOYSA-N 470.982 4.700 30 40 JJEB O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1 100946548 SOZCRPSVLBSTBY-DCBAJMHUSA-N 495.507 4.854 30 40 JJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1cccc2ccccc12 101224545 KJOZBXHSMDZNBA-MCMRFMRISA-N 490.541 4.903 30 40 JJEB COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2ccc(Cl)cc2C)C(=O)N1C 101650496 MVIATMBGJLYCIX-OCLJWFPGSA-N 452.363 4.901 30 40 JJEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 408595204 LFBSHHSQFQRHFQ-UHFFFAOYSA-N 475.530 4.835 30 40 JJEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c(Br)c1 408761189 CVHUPGVCVQKNPU-DJKKODMXSA-N 476.199 4.880 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OCC)c1OCC 409075451 YWFMCEPMCAJYMF-GHRIWEEISA-N 454.910 4.532 30 40 JJEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(I)c1OC(C)C 409093919 BPBWOOZEEFEKCX-LIMNOBDPSA-N 479.240 4.947 30 40 JJEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 409361559 OYZLRLSJVHYKGZ-UHFFFAOYSA-N 458.584 4.776 30 40 JJEB C[C@@H]1CCc2c(sc(NC(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)c2C#N)C1 956406 CFHKVIIZIKKBEB-ZHRRBRCNSA-N 469.566 4.591 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 1438594 FAPRKYDWHIODIW-ZHRRBRCNSA-N 452.532 4.889 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)nnc12 3301676 TZSOFXPZGWYXIW-UHFFFAOYSA-N 483.553 4.753 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)nc2sc(C)c(C)c2c1=O 3470447 XMFSJAJDMPINPD-SFHVURJKSA-N 471.648 4.833 30 40 JJEB CCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 8437428 PWKBUFYDOQXQIK-LJQANCHMSA-N 484.346 4.598 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)cc1Cl 8837999 WHXNDRSNVBAHCA-NRFANRHFSA-N 477.388 4.922 30 40 JJEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)cc2OC)C3=O)cc1 8918024 LDVTXFNGHFGZLD-MSXFZWOLSA-N 462.454 4.556 30 40 JJEB biogenic CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Br)c1O 9233606 WBBKDXUSNUSGAV-RQZCQDPDSA-N 459.321 4.662 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1 9272373 QVWXVUVJZKUGEW-XMMPIXPASA-N 467.562 4.653 30 40 JJEB N#Cc1ccc(COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1 9671922 GYGSMYLTBGPVQM-XMMPIXPASA-N 457.917 4.777 30 40 JJEB N#Cc1c(NC(=O)CCN2CCC[C@H]2c2ccc3c(c2)OCCCO3)sc2c1CCCC2 9744802 AUNUUYKKLBUEKA-FQEVSTJZSA-N 451.592 4.826 30 40 JJEB N#Cc1cccc(CN2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1 15675575 RKLZRNHZHAAMMT-FQEVSTJZSA-N 466.423 4.530 30 40 JJEB biogenic,in-vitro CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1 20079774 BDUJSDMXAHSULA-RUZDIDTESA-N 480.605 4.568 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20232631 JCVLVLIUIUSJHT-HSZRJFAPSA-N 486.996 4.667 30 40 JJEB C=CCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)c1nc2c(s1)CCCC2 23688533 NGQADGQFWMXKRA-UHFFFAOYSA-N 454.621 4.661 30 40 JJEB O=C(COc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1OC(F)(F)[C@@H](F)CF 59417113 FTTHQEYSFKDWHX-HNNXBMFYSA-N 470.297 4.910 30 40 JJEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1 102169830 PETQMJYSLCAWTG-AYWGPLOBSA-N 470.997 4.748 30 40 JJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC 409306658 PTMWWLCAOWSPGC-UHFFFAOYSA-N 464.747 4.835 30 40 JJEB CC(=O)O[C@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]12C 584567027 YJXDGWUNRYLINJ-DFNBTNTKSA-N 482.573 4.561 30 40 JJEB C=C(C)COc1ccc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1OC 651607 VISQAOLTHGJXSE-YVLHZVERSA-N 475.282 4.599 30 40 JJEB CCOC(=O)C1=NN(c2ccc(OC)cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2372285 ZTOOJRVITUDFSO-HSZRJFAPSA-N 469.588 4.810 30 40 JJEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 2618940 BGTNFDRSJBRQSL-QHCPKHFHSA-N 453.999 4.793 30 40 JJEB CCCCOc1ccccc1[C@@H]1C(C(=O)O[C@@H](C)CC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 4766275 VVGKVIVMULHCIP-JIQZGXBJSA-N 483.605 4.820 30 40 JJEB COc1ccc(C[C@@H]2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1 9292229 JPISQZYQKVUXRL-FNZWTVRRSA-N 497.469 4.960 30 40 JJEB N#Cc1c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)sc2c1CCC2 9793188 WAHSFUSNEFGPGC-UHFFFAOYSA-N 476.562 4.621 30 40 JJEB C#CCn1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 18255672 PEJKUSAKXGWZQP-XKDHVQBQSA-N 455.517 4.501 30 40 JJEB CN1CCc2c(sc(/N=C/c3cc(Br)cc(Br)c3O)c2C#N)C1 102411702 OAGWBPQHGLORGP-IFRROFPPSA-N 455.175 4.589 30 40 JJEB O=C1NC(=O)[C@@]2(CCC/C2=N/c2ccc(Br)cc2)[C@H]2C=CN(Cc3ccccc3)C=C12 104214648 ZNQWKZGTBHOGBT-PPGOMCTCSA-N 476.374 4.878 30 40 JJEB O=C(Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1)c1ccc(Cl)c([N+](=O)[O-])c1 408718500 RSBLSAWJFHDGOT-UHFFFAOYSA-N 452.695 4.641 30 40 JJEB Cc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c(C)n1-c1ccc(Cl)c(Cl)c1 409007031 MJVWQBJFPNALBV-RAWMCFOBSA-N 463.344 4.613 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc([N+](=O)[O-])c3OC(C)=O)cc12 409293850 MAPYCYBUSHUZIN-UHFFFAOYSA-N 498.451 4.534 30 40 JJEB O=C[C@H]1CSc2[nH]c(=O)sc2[C@H]1c1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl 1797090 USYXXXFCGOEYMZ-YVEFUNNKSA-N 462.936 4.630 30 40 JJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br 2095283 XUEFPOMCGWXAFA-OAQYLSRUSA-N 478.383 4.778 30 40 JJEB C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 2368881 AHVKCAGDQPGHOF-CKJXQJPGSA-N 454.983 4.804 30 40 JJEB COc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2ccc(C)c(C)c2)c2nc3ccccc3nc21 2405842 MFXVUVVMQZQOKX-RWPZCVJISA-N 485.569 4.507 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccc(F)cc1)C(=O)[C@]2(NC(=O)c1ccc(F)cc1)C(F)(F)F 2493514 XTRVQFCRIQXQNZ-DEOSSOPVSA-N 492.444 4.681 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1OC 2926059 HCHKCCLJGDAONV-NFQMXDRXSA-N 491.584 4.645 30 40 JJEB CCCCCn1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C#N)c2nc3ccccc3nc21 3164589 DCWTYJGLYVYPNK-UHFFFAOYSA-N 473.449 4.715 30 40 JJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)N(CCC#N)c2ccccc2F)c1 3313596 PMDWZEOYZTYBSU-UHFFFAOYSA-N 493.560 4.776 30 40 JJEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12 8824936 IZTALZFWEUTLGK-UHFFFAOYSA-N 470.416 4.616 30 40 JJEB C[C@H]1CCc2c(sc(NC(=O)CSc3nnc([C@H](C)N(C)C)n3-c3ccc(F)cc3)c2C#N)C1 8897096 ZJJCAQXYMGZMKK-GJZGRUSLSA-N 498.653 4.818 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9446361 WNFKTAIYTPKXKF-NRFANRHFSA-N 468.893 4.827 30 40 JJEB CC(C)(C)c1ccc([C@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 9489582 NHSTUIGJYLPXED-LCJITAHGSA-N 459.546 4.842 30 40 JJEB COc1cc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)ccc1OC(=O)c1cccnc1 9597180 XTVBAEWLWSCZQN-OXUBWTJQSA-N 450.804 4.823 30 40 JJEB CCOC(=O)c1sc(NC(=O)CSc2ncccc2-c2nc3ccccc3[nH]2)c(C#N)c1C 13086531 XGRKKVCQINKVQC-UHFFFAOYSA-N 477.571 4.774 30 40 JJEB O=C(O)COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1 18173725 BJXBPFYCPSWBPD-WTTGCPTKSA-N 458.539 4.823 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C 33491520 YSUZYMWGBFNWEW-LJQANCHMSA-N 463.607 4.611 30 40 JJEB COC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 43649762 RUWIYUPLIPVGPY-UHFFFAOYSA-N 457.133 4.717 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccc(OC)cc2)nc1C 102800227 XRHGYXJMTPCNQW-NHFXJNLRSA-N 492.553 4.572 30 40 JJEB OCCC/N=C/c1c(CSc2ccc(Cl)cc2)nn(-c2nc3ccccc3s2)c1O 104302683 PYNRMZGEQHBPSH-FSJBWODESA-N 458.996 4.935 30 40 JJEB O=C([C@@H](O)c1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408564307 YLKKCBBNHIGZHE-RDJZCZTQSA-N 498.782 4.532 30 40 JJEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c(C)n1-c1cccc(Cl)c1Cl 408586991 DKGZMPWIBDYWOA-JRUOTSNUSA-N 454.357 4.788 30 40 JJEB Cn1c(=O)n(C)c2cc(/C=C3/S/C(=N/Cc4ccccc4)N(Cc4ccccc4)C3=O)ccc21 408856604 HTCTXOMOHDNELC-AOFZEWBLSA-N 468.582 4.550 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OCC 409228133 UNJZYFHGGPNPKO-YBFXNURJSA-N 488.924 4.565 30 40 JJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OC 409277423 AWKJMYUJRFCKKA-UHFFFAOYSA-N 495.171 4.519 30 40 JJEB CCOc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409287936 AWWHVVBGYRXZDA-UHFFFAOYSA-N 474.355 4.581 30 40 JJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1cccc(C)c1 409351966 ZYOGNECPCALWOE-UHFFFAOYSA-N 463.921 4.924 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2sc3c(c2c1=O)CCC3 2220084 UQVXKBWDNDLBLC-UHFFFAOYSA-N 461.996 4.526 30 40 JJEB CN(C)c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N(c3ccccc3)c3ccccc3)n2)cc1 8915854 SUGQQASMLZUNBQ-XHLNEMQHSA-N 494.603 4.690 30 40 JJEB COc1ccc(CN(Cc2ccco2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)cc1 8918137 ZBOSXLVPZSYSOY-UZWNBTEPSA-N 465.590 4.817 30 40 JJEB biogenic COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(O)cc1 9461206 GJPWEUWRZPWYMO-AREMUKBSSA-N 487.552 4.894 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc3c(C)cc(C)cc3s2)nnc1[C@@H]1COc2ccccc2O1 9512754 FEPPAHSWJGBMRO-SFHVURJKSA-N 493.614 4.934 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(F)cc1 13570888 JLTAFOVDUNHBRZ-HSZRJFAPSA-N 455.526 4.784 30 40 JJEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(OCC)cc1 13879712 DCKUTEQJRVXMJM-UHFFFAOYSA-N 452.580 4.789 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccccc2F)nc1C 16736665 QRFOJBAKEMBNHQ-LJQANCHMSA-N 494.475 4.929 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 20595498 SAZLSIQUBWVOIE-XTZPKPCCSA-N 481.589 4.574 30 40 JJEB Cc1ccc(NC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)cc1C 61876594 LPTWPXYGHQJICM-VWLOTQADSA-N 490.611 4.815 30 40 JJEB C=CCn1c(COc2ccccc2F)nnc1SCc1nnc(-c2ccc(Br)o2)o1 89914001 CYFOUTOLYVUOTM-UHFFFAOYSA-N 492.330 4.880 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 96101531 RDNMXZHJEAAJIL-DEOSSOPVSA-N 473.573 4.858 30 40 JJEB COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)ccc1OCC(C)C 101392413 YVZTUTSCRXEFIS-UHFFFAOYSA-N 471.557 4.934 30 40 JJEB CCN1C(=O)/C(=C\c2cc(Br)c(OC)c(OC)c2)S/C1=N\c1cccc(C(=O)O)c1 102636552 ZSOAGHDHZYDHBI-HLNFITAXSA-N 491.363 4.788 30 40 JJEB COc1cc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC 102861160 QOMIVLPPWNQVND-NHFXJNLRSA-N 498.532 4.551 30 40 JJEB CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccc(Cl)cc1 254821479 QBJBBXOYLILXLK-LSUBLMQQSA-N 460.939 4.824 30 40 JJEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Br)cc(Br)c1O 408531670 PWOXBLCZATWCLE-QPEQYQDCSA-N 454.143 4.809 30 40 JJEB C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OCC 408565101 BEHHJOINIOHTKD-QFIPXVFZSA-N 454.552 4.958 30 40 JJEB CCOc1ccc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)cc1OC 408748259 AYCBUAHZECWNKP-LICLKQGHSA-N 480.327 4.590 30 40 JJEB C/N=C1/S/C(=C/c2ccc(OCc3ccc(C)cc3)c(I)c2)C(=O)N1C 408928911 FYIZGRPFNIXDAY-HZMZRVLWSA-N 478.355 4.711 30 40 JJEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OS(=O)(=O)c1ccccc1 409069459 XUTSDEIYPIOOHE-LFVJCYFKSA-N 452.488 4.850 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2cccc(C(=O)O)c2)c1 409288093 CPTUSMQZDDPVIK-UHFFFAOYSA-N 492.329 4.627 30 40 JJEB CCOC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OCC 409297047 VRAVHOIUDMEZRZ-UHFFFAOYSA-N 477.561 4.667 30 40 JJEB Cc1ccc2c(c1)[C@]1(C(=O)N2)N(C)C[C@H](c2cccs2)[C@@]12CN(C)C/C(=C\c1cccs1)C2=O 585145638 LLFJJKTUMCZFRI-JMNYAXQRSA-N 489.666 4.579 30 40 JJEB Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccc(N(C)C)cc3)c3nc4ccccc4nc23)c1 2396852 OFLZCEWMGKTDQM-OKCVXOCRSA-N 477.572 4.984 30 40 JJEB CCOC(=O)C1=NN(c2cccc(OC)c2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2431668 IGRUNVAOZKMXLZ-HSZRJFAPSA-N 469.588 4.810 30 40 JJEB O=C(ONC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)c1ccccc1Cl 3029419 WUWPUEUYRCCUJN-UHFFFAOYSA-N 471.737 4.724 30 40 JJEB CCOC(=O)c1c2c(n(-c3ccccc3)c1N)OC(=N)[C@H](C#N)[C@H]2c1ccc(Br)cc1 3246071 AIJUYGIGGBWQQW-IAGOWNOFSA-N 479.334 4.640 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1Cl 9359717 CAAKUWDTOZXBTK-FQEVSTJZSA-N 464.345 4.925 30 40 JJEB COc1cc(C(=O)/C=C/c2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)ccc1OCC(=O)O 9612891 NTIKUMUMULWYAS-XNWCZRBMSA-N 467.405 4.894 30 40 JJEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1 12634833 DZAIDUXPKVDOAF-UHFFFAOYSA-N 488.504 4.643 30 40 JJEB C=CCN1C(=O)/C(=C\c2ccc(OCCOCCOc3ccc(C)cc3)c(OC)c2)SC1=S 13942963 TUIAFGGUPXARAH-HAVVHWLPSA-N 485.627 4.865 30 40 JJEB O=C1/C(=C/Nc2ccc(F)cc2F)S(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21 20575868 FPKJMYVIOSUGPK-ZDLGFXPLSA-N 450.463 4.652 30 40 JJEB N#C[C@@H](C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1nc2ccccc2s1 40162321 HSNYFSASELDOLF-SFHVURJKSA-N 451.504 4.726 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccc(F)cc3)cnn1[C@H]2c1ccc(C(=O)O)cc1 44858761 KKUPFWMVUIOZTC-QFIPXVFZSA-N 474.492 4.631 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCc2ccccc2)c1 102645841 HRBHLIJLIAYKEB-KXDYMIPJSA-N 499.563 4.657 30 40 JJEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 408593627 CFWOASROGFCEPA-UHFFFAOYSA-N 494.617 4.956 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)cc(Br)c3O)S2)cc1 408966197 NNJCWSODIKNFLG-VGOFMYFVSA-N 484.169 4.817 30 40 JJEB COC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409292664 FLMLIEINPOFSDG-INIZCTEOSA-N 497.979 4.929 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1C 409355311 CCONFFLAOOCWJP-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 409356452 GOZVRWMWPAZNPP-UHFFFAOYSA-N 488.569 4.934 30 40 JJEB COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccc(C)o3)C5=O)c(O)nc2c1 604403996 HSNIPAIRIVZYET-DSDJNCIMSA-N 469.449 4.908 30 40 JJEB biogenic CCc1nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)c(C#N)c(C(F)(F)F)c1C 663861 LKYHBCKJWVJFPV-UHFFFAOYSA-N 450.511 4.996 30 40 JJEB Cc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(Cl)cc3)c3nc4ccccc4nc32)c1 8818482 SFJNUDNTHSKVMR-MZJWZYIUSA-N 475.961 4.844 30 40 JJEB Cc1c(C#N)c(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCC2)n(Cc2ccco2)c1C 8824946 ZUVGIEHUQNMEQT-UHFFFAOYSA-N 465.937 4.875 30 40 JJEB COc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)ccc1OCc1ccccc1C#N 8843000 HBVAFYZQJJGYPV-CIAFOILYSA-N 471.444 4.792 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccccc1 9046866 XPPBRJKYLBPYBA-MOBKVPTQSA-N 456.970 4.502 30 40 JJEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 12661176 PGVFNGOKIOIAPY-BRNIFDQMSA-N 484.637 4.603 30 40 JJEB CCc1ccc(O)c(/N=C/c2cc(I)cc(I)c2O)c1 15134194 AQOVQGAAZQDQAR-QGMBQPNBSA-N 493.082 4.620 30 40 JJEB CCCCn1c(SCC(=O)N(CCC#N)c2ccc(OCC)cc2)nnc1[C@@H](CC)N(C)C 22422768 PLRVQJYRGYFDIY-OAQYLSRUSA-N 472.659 4.529 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 24081199 NPARZAQDRNSIQF-SANMLTNESA-N 492.616 4.879 30 40 JJEB CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO 33354964 BCBXIZVXFGHNKM-ZLNRFVROSA-N 480.646 4.518 30 40 JJEB biogenic O=[N+]([O-])c1cc(/C=N/n2cnnc2SCc2ccccc2)ccc1N1CCN(c2ccccc2)CC1 59489963 JGAHIOIWYNXJSL-MTDXEUNCSA-N 499.600 4.687 30 40 JJEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c(C)n1-c1cc(Cl)ccc1Cl 408587416 FSHPDDWJVYGERL-MWAZYJMDSA-N 454.357 4.788 30 40 JJEB CCOc1ccc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc1OC 408754481 VFXAXCVBWQZRDM-GZTJUZNOSA-N 480.327 4.590 30 40 JJEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12 408918304 IVYSFTZLFOBKJN-UXJBYQTMSA-N 462.332 4.917 30 40 JJEB CCN1C2=C(C(=O)CCC2)C(c2cccc(OS(=O)(=O)c3ccccc3)c2)C2=C1CCCC2=O 409072887 FCWGJYIDUUGUSO-UHFFFAOYSA-N 477.582 4.888 30 40 JJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccc(F)cc1 409101625 WPEVTDPVNVYNMF-BHGWPJFGSA-N 475.274 4.925 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn([C@@H](C)C(=O)O)c2ccccc12 1531317749 QMPLGBADKMIVEH-WEPAEKJRSA-N 495.377 4.984 30 40 JJEB CCOc1ccc(C(=O)/N=C2\N=C3C=CC(I)=CN3Cc3ccccc32)cc1 3181778 NBKBSEKMXGOEMW-DAFNUICNSA-N 483.309 4.733 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(OC)c(Cl)c1 3271481 MENDKMCTRYUJQY-UHFFFAOYSA-N 472.998 4.998 30 40 JJEB Cc1ccc(S(=O)(=O)/N=C2\S/C(=N\c3ccc([N+](=O)[O-])cc3)N2c2ccccc2)cc1 4235221 IHEFZXSFIQBAIA-YEUCEMRASA-N 452.517 4.889 30 40 JJEB CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S/C1=N\c1ccc(OC)cc1 8385166 LXPBPZBURXOIFU-YZNZPZSRSA-N 452.363 4.982 30 40 JJEB COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)c1OC 9373117 CYZKVXHEQUWYJU-YDZHTSKRSA-N 490.925 4.512 30 40 JJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2cc(OC)ccc2OC)c1 9584949 QDOIXLPMBNXFDY-UHFFFAOYSA-N 486.977 4.991 30 40 JJEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1OC 11340485 YKJXPCMMCWRDPG-OAQYLSRUSA-N 493.560 4.783 30 40 JJEB COc1cccc(-n2c(SCC(=O)Nc3ccc(C#N)c(Cl)c3)nc3ccccc3c2=O)c1 15220500 XOANZNJTCXCISH-UHFFFAOYSA-N 476.945 4.650 30 40 JJEB CCOc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N2c3ccc(C)cc3[C@@H]3CN(C)CC[C@H]32)cc1 35565470 IAWHPOREQOICED-QVEYQJPYSA-N 489.641 4.837 30 40 JJEB CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1 95482819 NECFJOOFKMJVEY-DJUDNFEDSA-N 452.363 4.982 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1 102488948 FTRFLSMILDFPSJ-NPJIAGGLSA-N 489.572 4.583 30 40 JJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCC(=O)Nc1ccccc1 408911377 NCAZKIQEQGCSGU-ROTLSHHCSA-N 469.885 4.505 30 40 JJEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCc1cccc(F)c1 409087757 ZNOUPHRKYKPZJE-FYJGNVAPSA-N 454.523 4.638 30 40 JJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(C)(C)C 409300639 XSKQZRSOEFYKAG-UHFFFAOYSA-N 458.356 4.783 30 40 JJEB N#Cc1ccc(OCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccccc2)cc1 887872 VUTFWHGHRQIFNE-UHFFFAOYSA-N 481.581 4.789 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 6239710 XYLGFJPZCQQLHZ-RUZDIDTESA-N 473.525 4.533 30 40 JJEB N#Cc1ccsc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N[C@@H]2CCCc3ccccc32)c1 9222426 UELFQRCKEWVARN-LJQANCHMSA-N 471.991 4.881 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC 9233123 HEKDYYLJJIBFNZ-HXUWFJFHSA-N 480.473 4.829 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(F)cc3)sc2c1 9271125 JQTMZUIGTNKOMZ-LJQANCHMSA-N 450.447 4.820 30 40 JJEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1 9358311 JRPQYMDFRHTTBM-JOCHJYFZSA-N 456.970 4.515 30 40 JJEB N#Cc1c(SCC(=O)Nc2ccc(F)cc2)nsc1SCC(=O)Nc1ccc(F)cc1 12374578 KFXRGOFYIVBCAL-UHFFFAOYSA-N 476.555 4.755 30 40 JJEB COc1ccc(/N=C2\NC(=O)/C(=C\c3cccc(OC)c3OCC(=O)Nc3ccccc3)S2)cc1 14008723 PGXGXPXPBSWZED-PXLXIMEGSA-N 489.553 4.613 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)nnc1-c1ccncc1 14142264 BARCFTLXNSMSJY-IBGZPJMESA-N 498.612 4.748 30 40 JJEB C=CCn1c(SCCN2CCOCC2)nnc1-c1sc(-c2ccc(Cl)cc2)cc1N 17173072 PTDMCOLZNYKFMG-UHFFFAOYSA-N 462.044 4.520 30 40 JJEB O=C(C1=C(C(F)(F)F)Nc2ncnn2[C@H]1c1cccc(Br)c1)c1ccc(F)cc1 36612203 FIZPXSWCDRGYOS-HNNXBMFYSA-N 467.220 4.894 30 40 JJEB CC/N=C1\S/C(=C\c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C(=O)N1CC 59104769 YQVMCJZKNHPSBV-QJLDTMHYSA-N 491.972 4.817 30 40 JJEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 59139291 RZCLBIYYXFABDA-UHFFFAOYSA-N 485.005 4.645 30 40 JJEB Cc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 59248637 SLVFNSIKSJGORV-JAIQZWGSSA-N 479.489 4.521 30 40 JJEB Cc1csc([C@@H](C#N)C(=O)CSC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)n1 96869802 ITODEGNKWVBQHA-ATASCALFSA-N 476.558 4.944 30 40 JJEB O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 101315841 JUWOWYSUFUQSMM-JFOZHCFESA-N 461.436 4.565 30 40 JJEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 102548147 OQUXRWFKHIQTGW-NPJIAGGLSA-N 488.540 4.508 30 40 JJEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 102549978 ZLDMUZBQAVTVBS-UUALVTFQSA-N 491.547 4.986 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1cccc([N+](=O)[O-])c1 408798564 VXQVLVUFTRCFFU-DEOSSOPVSA-N 482.492 4.915 30 40 JJEB Cc1ccccc1N=C1NC(=O)/C(=C/c2ccc(Sc3nnnn3-c3ccccc3)o2)S1 408994584 ZTSSUFNRGDENHF-AQTBWJFISA-N 460.544 4.607 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(OC)c1OCc1ccc(F)cc1 409055554 JEMHYHFFRZMIGA-FYJGNVAPSA-N 485.533 4.741 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)[C@@H]1C[C@@H]31 1528789711 BFHPCXCYOKWMFW-WRNJCDNGSA-N 467.352 4.959 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OC 1531297061 IVLAZJHDAGJUDC-SSDVNMTOSA-N 479.172 4.765 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 8859762 IHJVSCYQSJRIOF-RUZDIDTESA-N 487.556 4.515 30 40 JJEB COC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 9019377 PJPFYYLRXGXFRX-CDILPITASA-N 479.492 4.528 30 40 JJEB COc1ccc(OC)c(N/C(=N/C(=O)Nc2cccc(Cl)c2)Nc2nc(C)cc(C)n2)c1 9124727 LLSFXQLPSOTTAQ-UHFFFAOYSA-N 454.918 4.876 30 40 JJEB COc1ccc(CCn2c(C)c(C)c3c2ncn2nc(CO/N=C(/C)c4ccccc4)nc32)cc1OC 9305036 SEWKQYVRJZCOQI-MZFJOGFUSA-N 498.587 4.897 30 40 JJEB C=CCNc1nc(C(=O)OCC(=O)Nc2scc(-c3cccs3)c2C(=O)OCC)cs1 9634931 ZGTHBYMVUPQJFN-UHFFFAOYSA-N 477.589 4.503 30 40 JJEB C=CCNc1nc(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)cs1 9987154 YVPVTJIMFNBTCP-SFHVURJKSA-N 470.938 4.522 30 40 JJEB COc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(C)=CC(=O)[C@@H]2C(=O)Nc2ccccc2)cc1 15105933 UELGRYBRMVCZON-CYXNTTPDSA-N 454.526 4.818 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(O)cc3)c2c1 15920379 LPJMIQMDFSWIFC-QHCPKHFHSA-N 474.538 4.765 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20264479 IPJPEAXUKWPWPD-QHCPKHFHSA-N 454.567 4.687 30 40 JJEB COc1ccccc1N/N=C1\C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccc([N+](=O)[O-])cc1 85944001 OKVZBDZAXYXYOZ-NFFVHWSESA-N 498.524 4.946 30 40 JJEB Cc1ccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)c(Br)c1 97951001 OTNPQCSQKQRMTD-GFCCVEGCSA-N 460.090 4.891 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccccc3F)ccc2O1 102650665 ANJPYHLEOFUADH-OTQMSCLFSA-N 457.501 4.814 30 40 JJEB C[C@@H]1CCC[C@@H](N2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@@H]1C 102739136 GUUJHPDRNDMCKM-RTYDYXAVSA-N 466.500 4.621 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102863595 WXHSNDWJZWKQII-OTQMSCLFSA-N 455.510 4.641 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc(Cl)c3)ccc2O1 102883288 BHJPCBQIGYUWNA-BGJULJLKSA-N 460.917 4.680 30 40 JJEB N#C/N=C(\Nc1ccccc1Cl)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O 113482463 NFLQECRPGYQGJJ-OAHLLOKOSA-N 453.738 4.961 30 40 JJEB CCOC(=O)[C@@H]1C[C@@H]2/C(=N/Nc3ccc(C)cc3)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1 226086571 JUCOTUHOOYBRPG-KQGMIZRTSA-N 483.634 4.656 30 40 JJEB CC(/C=C(\C)c1ccc(-c2ccccc2)cc1)=NNS(=O)(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 245240125 OIQRADPKXINOOS-LXJZGTMRSA-N 480.502 4.928 30 40 JJEB O=C(NCc1ccccc1)c1c(/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)sc2c1CCCC2 408775100 YWXXOHCPQWTYGR-MXAYSNPKSA-N 480.502 4.830 30 40 JJEB CC/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Cl)c2)C(=O)N1CC 408930945 FEIAOCLTKQEKJW-OYPKHVMMSA-N 457.983 4.978 30 40 JJEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC(=O)O)cc1 409401720 FFOSCLYYQYGTQB-UHFFFAOYSA-N 492.535 4.817 30 40 JJEB O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@H]1c1ccco1)c1ccco1 9435701 BPPIVEQZFFSKSL-KRWDZBQOSA-N 483.502 4.938 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@H](C#N)Cc1ccc(C)cc1)n2CC 9520065 NRMQSJJKXIHYDJ-IBGZPJMESA-N 456.637 4.622 30 40 JJEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccccc2)c(Br)c1 9933819 KBPMYVOVXJSSPW-UFFVCSGVSA-N 471.218 4.609 30 40 JJEB COc1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccc(F)cc3)n2CC(C)C)cc1 9962187 AUKFOEAGHHNQSS-UHFFFAOYSA-N 467.570 4.788 30 40 JJEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnnn3-c3ccc(OC)cc3)c2C#N)C1 13137246 UHDCRDZBFIVVMZ-HNNXBMFYSA-N 496.662 4.876 30 40 JJEB C[C@@H](Oc1ccc(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1)C(=O)O 13365740 GDKPZBMRPHVXSS-FIIODCPWSA-N 453.498 4.741 30 40 JJEB Cc1nnc(-c2ccccc2)c(=O)n1/N=C/c1ccc(OCN(c2ccccc2)C(C)C)cc1 28114307 SNRVHJCEGSLROD-MTDXEUNCSA-N 453.546 4.747 30 40 JJEB C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2sc(C(=O)O)c3-c2ccc(OC)cc2)c2cc(F)ccc21 36358072 BHAHOUUNTWSVDP-VWLOTQADSA-N 476.485 4.519 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 100588076 JTVBLOUBEGUSPX-SSOJOUAXSA-N 451.519 4.530 30 40 JJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(O)cc2)c1 102714774 XGCBCCBUJXGFOW-HOGKFDNTSA-N 472.522 4.945 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(CC)CC)cc1 102930495 GTWMKWGQRAZKMY-NXLSWJSLSA-N 462.546 4.595 30 40 JJEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cccc1OC 408526718 BXTHJIYTHZTNIK-ODLFYWEKSA-N 472.950 4.897 30 40 JJEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCC(=O)OCC 408775233 ZTKDZKZWNDHKDY-BQKWAYIGSA-N 452.576 4.519 30 40 JJEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(I)c1OCC 409108467 UIJVVYDFFCITNG-NUGSKGIGSA-N 479.240 4.948 30 40 JJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)s1 409276558 STSUHDKVIDZQHT-UHFFFAOYSA-N 455.175 4.989 30 40 JJEB O=C(O)COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1 409312117 JMYDLVFXGBQDHO-UHFFFAOYSA-N 484.350 4.552 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 409362461 UXGRQHPNVPHBED-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C/c1cn(C)c2ccc(OC)cc12)C3=O 1081801669 JCGBEAWTVVOUAD-BLXMRYOQSA-N 482.492 4.999 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)cc1F 1531245222 ZDJODHAWSHJQRN-AFUMVMLFSA-N 457.347 4.733 30 40 JJEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)O 1531383128 BZUQSEGDUHBJPW-STBIYBPSSA-N 483.524 4.536 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Br)OCO2 2063603 BAXFFCIYTOWZQQ-FQEVSTJZSA-N 476.367 4.735 30 40 JJEB C=C(C)Cn1c(SCC(=O)N2CCCCC2)nc2sc3c(c2c1=O)CCc1ccccc1-3 2225167 YSVAFCQUIXWDHR-UHFFFAOYSA-N 465.644 4.904 30 40 JJEB COc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 9296665 ZMFVEAVWXUMJQJ-KGENOOAVSA-N 475.482 4.714 30 40 JJEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 12363568 CWWRCZUZRJBDQB-NDEPHWFRSA-N 485.609 4.671 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccc(Cl)cc2)cc1OC 13425485 WCZPLCUXTAOLLY-QFIPXVFZSA-N 487.936 4.581 30 40 JJEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)s1 13691031 MYCSAWNRBZRQTH-GOSISDBHSA-N 484.375 4.696 30 40 JJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 14133316 YWOGFYQSDQPLLN-UHFFFAOYSA-N 480.590 4.649 30 40 JJEB COc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccc(Cl)cc4)c(N)c23)cc1OC 19939979 NLEIRAYZWXAWKU-UHFFFAOYSA-N 464.934 4.901 30 40 JJEB COc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2S(C)(=O)=O)cc1 21722863 XRDSIPUHBWLHGN-GKVSMKOHSA-N 464.543 4.622 30 40 JJEB COc1ccc(/C=N\Nc2nnc(N/N=C/c3ccc(OC)c(OC)c3)c3ccccc23)cc1OC 31670001 JFVDLBPHYMRMFM-XFPKHNAPSA-N 486.532 4.556 30 40 JJEB Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5cccc(C)c5)CC4)o3)o2)cc1 33011591 GHZPVSPLSHHVBY-UHFFFAOYSA-N 482.540 4.965 30 40 JJEB COc1ccc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(-c4ccccc4)nc(=O)c32)c1 44974116 XMFXBCMWEOVANN-OAQYLSRUSA-N 457.530 4.655 30 40 JJEB CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)Nc1ccccc1)/C(=N/N=C/c1ccc([N+](=O)[O-])cc1)C2 102448305 ARXHPADNWROMPT-GSSUVEPMSA-N 454.552 4.638 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1OCC 102491330 MJMGWGQQRRHUSB-SBXHHDGASA-N 458.514 4.501 30 40 JJEB O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1ccccc1Cl 102657879 JFKPLEYTMBLVML-CLCOLTQESA-N 473.701 4.987 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSC(=S)SCC(=O)O 118918971 IKRAHARPUOQISU-PHELPCDKSA-N 496.716 4.654 30 40 JJEB N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)cc2)CC1 222702311 UBUGTXDKXLIXBN-UHFFFAOYSA-N 481.961 4.713 30 40 JJEB C=CCOc1c(I)cc(C=C2C(=O)c3ccccc3C2=O)cc1OCC 408915532 XEMKZHMKCSGSFV-UHFFFAOYSA-N 460.267 4.717 30 40 JJEB C#CCOc1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1I 409125136 CFVSHOHHSMMEGG-LDADJPATSA-N 481.355 4.920 30 40 JJEB COc1ccc(/N=C/c2cc(Br)c(OS(=O)(=O)c3ccccc3)c(OC)c2)cc1 409210830 LDEOGNVYDITGBX-OEAKJJBVSA-N 476.348 4.985 30 40 JJEB COC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409274828 GDMVZEZHROGFAS-UHFFFAOYSA-N 453.926 4.532 30 40 JJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(OC)c1OC 409280096 APKHYKPBLUEWRJ-UHFFFAOYSA-N 483.446 4.990 30 40 JJEB COc1cc(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1O 409295626 FUUYGTPPTCQBGM-UHFFFAOYSA-N 450.720 4.532 30 40 JJEB C#CCOc1c(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)cc(Br)cc1OC 409338169 FECXMHXXXZXFNI-WQRHYEAKSA-N 490.400 4.884 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@@]2(NC(=O)c1ccc(Cl)cc1)C(F)(F)F 2361750 HCBJKBPDVNGWML-JOCHJYFZSA-N 480.870 4.650 30 40 JJEB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)ccc1Cl 3429062 HSMFGVAILHKRQV-UHFFFAOYSA-N 474.995 4.618 30 40 JJEB O=C1/C(=N\Nc2ccccc2Br)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 8872074 FVOIHBVEMIZSHK-GFMRDNFCSA-N 464.279 4.576 30 40 JJEB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 9354794 PGLFTMWGTGTWMW-UHFFFAOYSA-N 451.573 4.860 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n(Cc2ccco2)c1C 9814595 RXKYMHOXKRCIML-HSZRJFAPSA-N 474.561 4.555 30 40 JJEB N#CCCc1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)c1 12847032 LPENBAUXEGFUGN-UWJYYQICSA-N 483.450 4.981 30 40 JJEB C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1 13680088 MJQDKDVFFWMUSV-UHFFFAOYSA-N 483.417 4.739 30 40 JJEB CCCCCCCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cccc(OC)c2)cc1 95597859 IEDRJIOPRQEEAM-UHFFFAOYSA-N 499.615 4.864 30 40 JJEB CCCCCCCN1C(=O)/C(=C/c2c(N3CCCC3)nc3c(C)cccn3c2=O)SC1=S 95927320 CRNIELJSLJXJSX-MNDPQUGUSA-N 470.664 4.775 30 40 JJEB O=C1[C@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N1c1ccccc1 100524693 WIYJYLSEIMXMDN-PTHMFHIQSA-N 475.486 4.584 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)s1 222597123 NZWWBXHBDBCUOJ-UHFFFAOYSA-N 488.660 4.652 30 40 JJEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)S1 408874791 AURCHOYMRZUSJN-YVLHZVERSA-N 463.353 4.675 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(F)cc2)c(Cl)c1 409125455 MMWIIBMWEKSLQL-FQEVSTJZSA-N 457.885 4.522 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409366098 ZIEYLBQONBCGDQ-HSZRJFAPSA-N 493.633 4.639 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC 8837755 AKCIPJYGANWZPF-OAQYLSRUSA-N 476.510 4.998 30 40 JJEB CN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(I)cc1 9660088 SVHWSRJVXMFVRW-YUCJCZDXSA-N 499.761 4.535 30 40 JJEB Clc1ccccc1-c1ccc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)o1 16490580 XYFBXYJDTUMENC-QQXSKIMKSA-N 475.940 4.811 30 40 JJEB CCOc1ccc(/N=C/N(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 19594262 PBFAZEDWSYANTN-NLRVBDNBSA-N 481.574 4.998 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)cc1 20101217 KCYBVIPGIYRKRJ-OAQYLSRUSA-N 463.873 4.830 30 40 JJEB O=c1[nH]c2ccccc2n1C1CCN(C/C(O)=N\c2nc(-c3ccc(F)c(F)c3)cs2)CC1 23955638 YSNHFOMCMXPQDC-UHFFFAOYSA-N 469.517 4.656 30 40 JJEB Cc1ccccc1-n1c(=O)/c(=C/c2c(Cl)cccc2Cl)s/c1=C(/C#N)C(=O)C(C)(C)C 35104319 YXVOUFJELQRYGJ-ARUPEQQRSA-N 471.409 4.633 30 40 JJEB CCOc1cc(Br)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC 59105930 IPLAIPNFETYLKE-RQZCQDPDSA-N 451.317 4.887 30 40 JJEB Clc1ccc(COc2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2)cc1 59514556 VTQRUZUGWOFIIE-WPWMEQJKSA-N 478.000 4.750 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102892600 QDXNFCBIZVGILJ-SBXHHDGASA-N 470.481 4.780 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)/N=c2\ccccn2Cc2ccccc2)c1 105512447 SLPMQQZYTCDKAO-ORIPQNMZSA-N 483.593 4.659 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C 108099366 CPCNKVJRFZQHBJ-LJQANCHMSA-N 463.607 4.611 30 40 JJEB COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc(OC)c1OC 408764558 JGRBYLXSISSGHA-YVLHZVERSA-N 477.380 4.983 30 40 JJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1O 409280419 JEQOQIILCYSAIX-UHFFFAOYSA-N 495.171 4.641 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OC)c(OC)c1 1531124406 MIUCSGXLQJKJQZ-FOKLQQMPSA-N 464.747 4.664 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(O)c(OC)c1 3640061 YEKKTEVJEIBCAV-CRICUBBOSA-N 497.975 4.605 30 40 JJEB COc1ccc2c(c1)c(/C=C1/Oc3cc(OCC(=O)OCc4ccccc4)ccc3C1=O)cn2C 8993676 JNJPVZWFBFANFT-RPPGKUMJSA-N 469.493 4.925 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1 8996637 YKHUBZGVDUFCHV-HXUWFJFHSA-N 483.318 4.927 30 40 JJEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 9424528 STGZQEYPKUZQCD-VOIUYBSRSA-N 459.498 4.780 30 40 JJEB Cc1c(-n2c(-c3ccccc3)cs/c2=N/N=C\c2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C 9434058 CLFWODPOROOLGK-UTUCHRFQSA-N 481.581 4.644 30 40 JJEB Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2cc(Cl)ccc21 10059531 KMVCMGQJOUUGGP-JWIQXXRHSA-N 475.928 4.784 30 40 JJEB CCOC(=O)c1c(NC(=O)CSc2nc(CC)c3c(c2C#N)CCCC3)sc(C)c1C 12249723 SBCCMNQEWBTOFD-UHFFFAOYSA-N 457.621 4.980 30 40 JJEB C=CCn1c(SCCCc2nc(-c3ccncc3)no2)nc2sc3c(c2c1=O)CCCC3 14021960 OTXJKSFBOLTBFF-UHFFFAOYSA-N 465.604 4.693 30 40 JJEB COc1ccc(Nc2nc(N/N=C/c3cc(F)ccc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 14921166 JIMOHOHJQSNRID-DHRITJCHSA-N 490.455 4.566 30 40 JJEB CCOc1ccc(/C=C2/S/C(=N/c3ccc(C)cc3)NC2=O)cc1I 15013526 VRZALVNIGFUFGR-GZTJUZNOSA-N 464.328 4.890 30 40 JJEB CCOC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccnc2)sc2c1CCCC2 18086744 MBYPUALPUALXDM-JOCHJYFZSA-N 491.613 4.805 30 40 JJEB Cc1ccc(NC(=O)/N=C(\NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc1 18113407 RGPBRHVPKIGIAF-UHFFFAOYSA-N 459.529 4.855 30 40 JJEB CCCCC(=O)Nc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1OC 32115390 GQRNGFUKWHMUTB-SRZZPIQSSA-N 450.289 4.951 30 40 JJEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1ccc2c(c1)OCO2 59408299 MSCZVSCMNACEAG-QRVIBDJDSA-N 488.909 4.614 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1C 102709267 IORQDCHQWBNZDW-YDJIHCHBSA-N 483.318 4.689 30 40 JJEB CCOc1cc(C#N)cc(I)c1OCc1ccc(Br)cc1 226329289 NZKUNTJJSCZVFA-UHFFFAOYSA-N 458.093 4.903 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3CC)c(OC)c2)SC1=S 408575872 OTIPWZLHFSQYSV-STZFKDTASA-N 468.600 4.662 30 40 JJEB Cc1ccc(COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cn3)cc2I)cc1 408748619 BCYPUHPRGBKODE-KSEXSDGBSA-N 488.285 4.928 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1Oc1ccc([N+](=O)[O-])cn1 409283898 ROHWJWIHJVYCJR-UHFFFAOYSA-N 494.305 4.699 30 40 JJEB COc1cc(N2CCOCC2)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409284360 LDLCTOPVMNYXLC-UHFFFAOYSA-N 480.524 4.537 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)O)cc2C)o1 409288264 FKUQPXUYSWORKX-UHFFFAOYSA-N 480.318 4.870 30 40 JJEB C=CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409299105 YNDKDJKRYUJERV-UHFFFAOYSA-N 485.338 4.812 30 40 JJEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(C)cc1 409351562 XRKGPDKGYLHPEF-UHFFFAOYSA-N 455.514 4.609 30 40 JJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1O 1531382842 OLKALEFHDYORIT-AFUMVMLFSA-N 464.319 4.813 30 40 JJEB CCOC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 714584 YGVKNOVPGYNRRE-XMMPIXPASA-N 490.600 4.993 30 40 JJEB COc1cc(/C=N/NC(N)=S)c(Br)cc1OCc1ccc(Cl)cc1Cl 4196223 SKMRJYYHECCPAC-QPSGOUHRSA-N 463.184 4.511 30 40 JJEB CC1(C)SC(=S)N(/N=C/c2ccc(Cl)cc2)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 8817155 LOLPAZYZDLHKLJ-BTZNOAQDSA-N 479.971 4.944 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)cc2)cc1 9271109 MQBYSQJTHPQWQI-HXUWFJFHSA-N 450.516 4.560 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1ccc(F)cc1 9323698 MCSKAOUCHKYYMJ-UDWIEESQSA-N 471.506 4.653 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 9334371 XLIOXPMYCUQZIJ-XMMPIXPASA-N 459.546 4.647 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nc2sc3c(c2c1=O)CCC3 9403149 OMKNEHAVBRYIKB-LLVKDONJSA-N 490.994 4.814 30 40 JJEB COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(OC)cc3)S/C2=N\c2ccccc2)cc1 9427545 TYCLMNSZMKYKRV-WNMDNWPKSA-N 475.570 4.864 30 40 JJEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc(OC)c1OC 9592360 WGLCTGBLHODFAR-NRFANRHFSA-N 475.545 4.804 30 40 JJEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9633200 UWFZYYJSMCWVGR-UHFFFAOYSA-N 475.477 4.601 30 40 JJEB COC(=O)[C@H](/C=N/OCc1c(Cl)cccc1Cl)NC(=O)c1ccc(Cl)cc1Cl 12950220 MUQBVOGZFHGPBF-KSVWHXBKSA-N 464.132 4.774 30 40 JJEB CCN(CC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)Nc1ccccc1SCC#N 13037966 PFXSPWRLTBPLLQ-UHFFFAOYSA-N 451.379 4.508 30 40 JJEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 15837072 BDAXWNHGIAPYRL-CRICUBBOSA-N 470.525 4.582 30 40 JJEB C=CCOc1c(Br)cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc1Br 16267755 APZSQOLMIPZOQH-AUEPDCJTSA-N 494.187 4.944 30 40 JJEB C=CCn1c(Cc2csc(NC(=O)Cc3ccc(OCc4c(C)noc4C)cc3)n2)n[nH]c1=S 23041816 UWDWTTMTNFESDO-UHFFFAOYSA-N 496.618 4.539 30 40 JJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)c1 102512931 IVSQCNDTPMWTQE-SBXHHDGASA-N 459.546 4.527 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)c(C)c1 102542630 QFVORKCJMPQSOY-MOBKVPTQSA-N 493.357 4.783 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 408616159 WPZRPXLGQOAYLW-UHFFFAOYSA-N 450.560 4.702 30 40 JJEB COc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 408764251 QUPKPKNDQPVKRJ-VGXLOUMRSA-N 497.378 4.968 30 40 JJEB C=CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O 408834214 URCIAKYBYKCPDB-DHDCSXOGSA-N 480.826 4.599 30 40 JJEB CCN1C(=O)/C(=C\c2cc(I)c(O)c(OC)c2)S/C1=N\c1ccc(C)cc1 408906450 JLPDVWYHCHJGGG-SLHJDRLVSA-N 494.354 4.938 30 40 JJEB CCOc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c(Cl)cc1OC 408930031 RCLNPVIRLGKUTL-TWDJDDHFSA-N 488.009 4.818 30 40 JJEB C=CCOc1c(I)cc(/C=C2/SC(=O)N(CCC)C2=O)cc1OCC 409236437 GEPWRQMJIQNOJW-RVDMUPIBSA-N 473.332 4.701 30 40 JJEB CCOC(=O)[C@@H](C)n1c(C)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21 409281540 DUZLAAFEBUBPJJ-OAHLLOKOSA-N 495.377 4.737 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2ccc(C)cc2)cc1 1413297 LSSMGACONQOZBY-SANMLTNESA-N 487.552 4.842 30 40 JJEB C=C(C)Cn1c(SCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 2268503 LKDLYZVAEYPBMQ-UHFFFAOYSA-N 469.632 4.925 30 40 JJEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nnc(C)s2)c1 8384154 LFJCSDQEUZGXOJ-HXUWFJFHSA-N 467.522 4.947 30 40 JJEB COc1cc2c(cc1OC)CN(C(=O)CSc1nc3c(c(-c4ccccc4)c1C#N)CCC3)CC2 8783541 HXKQKEQCNBMZJW-UHFFFAOYSA-N 485.609 4.803 30 40 JJEB biogenic,in-vitro CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 9019663 FJCXSSBVWIJWOZ-DEOSSOPVSA-N 458.514 4.576 30 40 JJEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2scc(-c3ccccc3)c2c(=O)n1C 9666350 FNLBWOROQSKWJI-UHFFFAOYSA-N 482.612 4.646 30 40 JJEB COc1cc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc32)cc(OC)c1OC 32984344 ZSDTZMLMQSAFOZ-UHFFFAOYSA-N 483.517 4.810 30 40 JJEB CC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccccc2F)nc1C 102677368 IKPBHCPOTILEIW-HDTBSZCESA-N 492.528 4.743 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102927654 WPMSJTJNVJOYBV-IUKMQXEJSA-N 489.572 4.501 30 40 JJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2cccc(C)c2)cc1 226031576 OERKZZQZHNDRLI-UHFFFAOYSA-N 473.598 4.688 30 40 JJEB C#CCOC(=O)c1cc(Br)c(OCc2ccc(Br)cc2)c(OC)c1 226329207 DQEYRDWZXOCDAY-UHFFFAOYSA-N 454.114 4.589 30 40 JJEB C#CCOC(=O)/C=C/c1ccc(OCc2cccc(Br)c2)c(Br)c1 226334611 XEPINZFOLTXPHF-VQHVLOKHSA-N 450.126 4.980 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc(OC)c1OC 409151831 CGXBLRNTTLGCDO-MOSHPQCFSA-N 466.559 4.724 30 40 JJEB C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CCC)C2=O)cc1Br 409255256 YPLLYODCOVMHHP-UKTHLTGXSA-N 459.159 4.670 30 40 JJEB C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OC 409286221 ZHSQUBCCBNLQAU-UHFFFAOYSA-N 470.367 4.739 30 40 JJEB C#CCOc1ccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)cc1OC 409330749 MGCMRTZNERXNKJ-PDGQHHTCSA-N 460.374 4.876 30 40 JJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)cc1 1081801748 XDKVQOSDNXXUIN-DOUQRPAJSA-N 493.471 4.784 30 40 JJEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1 1414764 FMSHHLAVEISHGW-XMMPIXPASA-N 456.473 4.834 30 40 JJEB Cc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3F)C(=O)N2C[C@@H]2CCCO2)c(C)c1 3350537 GFVNNKVDKGHHJW-AIXQXVHSSA-N 473.545 4.721 30 40 JJEB Cc1csc([C@H](C#N)C(=O)CSc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)n1 9254095 RCHBVKHCEHMYED-GFCCVEGCSA-N 471.511 4.914 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@@H]2c1ccc(Cl)cc1 9483074 WONBMUZINCJVGA-AREMUKBSSA-N 480.008 4.815 30 40 JJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 9587205 LADYMBPLKHWYNG-UHFFFAOYSA-N 478.936 4.840 30 40 JJEB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)N[C@@](C)(C#N)C(C)C 9612789 TZIJOUBPBZVHCM-QHCPKHFHSA-N 461.607 4.723 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C(C)=O)oc3ccccc23)nnc1[C@@H]1COc2ccccc2O1 13165393 MEWSVVFKRMPWSZ-FQEVSTJZSA-N 490.541 4.656 30 40 JJEB C=CCn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccc(C)c(Cl)c1 19899302 MFLAQIMGTMOHLH-UHFFFAOYSA-N 482.053 4.529 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1 20079769 BDUJSDMXAHSULA-VWLOTQADSA-N 480.605 4.568 30 40 JJEB CCn1cc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cn1 22579443 YFNFAEQBJDPYJD-RXFWQSSRSA-N 467.573 4.607 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)c(C)c1 24303389 BTBPHUAPTBVOET-XMMPIXPASA-N 450.579 4.622 30 40 JJEB O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)o1 38534776 FWOIPKUCTQRGMT-OATTVJMTSA-N 488.499 4.871 30 40 JJEB O=C1C(=O)N(c2ccc(C(=O)O)cc2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069918 VKCMLEKCYRZIHD-NHFXJNLRSA-N 478.298 4.774 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(O)cc1 102535029 OZVLKHDFWKOPGR-CJJGVWJISA-N 487.552 4.738 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 408723516 XVUJRUXYABJZNV-WXROFEAPSA-N 466.537 4.959 30 40 JJEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C(=O)N1CC 408931305 JTLJXNGUHRJYIZ-VTNZUCANSA-N 474.966 4.938 30 40 JJEB COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)ccc1O 409068959 UYANUUCTKFMINL-UHFFFAOYSA-N 467.562 4.561 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)CC)c(OC)c1 409283614 JRDMGTPPEQVJIJ-CQSZACIVSA-N 488.382 4.798 30 40 JJEB NC(=O)COc1ccc2ccccc2c1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409289271 FNQBYKPGFZPDTO-UHFFFAOYSA-N 488.503 4.709 30 40 JJEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 409358316 DSQDWSFUHHVLGJ-UHFFFAOYSA-N 455.565 4.537 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 781339 JGMJONOJAJJJIT-FYSMJZIKSA-N 453.560 4.690 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)nc1C 6144035 VTUSKBZXCYTRSY-LJQANCHMSA-N 478.501 4.716 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(C)o2)cc1OC 6407863 UDVDKKBIUSEXAD-HFJWLAOPSA-N 465.546 4.918 30 40 JJEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9185153 NBQIAFGTSGMVDT-FQEVSTJZSA-N 480.473 4.829 30 40 JJEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1 9442158 TUFGCXHCKNRGAK-NJDAHSKKSA-N 492.645 4.827 30 40 JJEB COC(=O)c1ccc(/C=C/c2cc(S[C@@H](C)C(=O)O)n3c(nc4ccccc43)c2C#N)cc1 9493477 GXRRIYCWLJPNMP-RZXPCSSPSA-N 457.511 4.881 30 40 JJEB C=CCc1ccccc1OC[C@@H](O)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3ccccc3n12 12635940 DATIBJUXBBDZFG-JOCHJYFZSA-N 498.608 4.602 30 40 JJEB C=CCn1c(SCC(=O)c2ccc(Br)s2)nnc1[C@H]1COc2ccccc2O1 13112887 ZETVHUGNPXGSKG-OAHLLOKOSA-N 478.393 4.776 30 40 JJEB CCCC[C@H](CC)CNC1=C(NC(=O)c2ccc(Br)o2)C(=O)c2ccccc2C1=O 13425574 ZGJMKIOQKZPHQH-AWEZNQCLSA-N 473.367 4.869 30 40 JJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1nc2ccccc2s1 14133323 VQCKRCNLTWGMBL-UHFFFAOYSA-N 451.577 4.692 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN(CC)CC)cc1 20310736 CTQVEYHJNVEXMD-VWLOTQADSA-N 480.605 4.800 30 40 JJEB C=CCSc1nc2ccc(NC(=O)CSc3n[nH]c(N/N=C(\C)c4ccccn4)n3)cc2s1 35669752 YYZALGAZBPJQPD-LGJNPRDNSA-N 496.647 4.654 30 40 JJEB Cc1ccc(Cn2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccsc3c2=O)cc1C 57426360 OMPHUZZIGOQFQH-UHFFFAOYSA-N 460.584 4.726 30 40 JJEB N#Cc1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)sc(Br)c1Br 96305856 YGDSNRATUMXZAK-UHFFFAOYSA-N 465.510 4.959 30 40 JJEB C#CCOc1ccc(Br)cc1/C=C1\S[C](Nc2cc(C)ccc2OC)NC1=O 408813780 DQNCSOSRGVRSLQ-UHFFFAOYSA-N 458.357 4.541 30 40 JJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 408912181 PVHLHEGRGSKVRX-ROTLSHHCSA-N 472.860 4.859 30 40 JJEB C#CCOc1c(Br)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OCC 409216926 PTDIHKUXGJRAIK-HPJGCCTDSA-N 465.413 4.949 30 40 JJEB CCOC(=O)C1=C(c2ccccc2)NC(Sc2nc(C)cc(CNC)c2C#N)=N[C@@H]1c1ccccc1 409335268 KRTXBGZYIYALLE-XMMPIXPASA-N 497.624 4.748 30 40 JJEB Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc(C(=O)O)cc1 409349795 QVVQFBLBCWLSEA-WSDLNYQXSA-N 457.511 4.901 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409356305 GDWCWUAKVONTAI-QHCPKHFHSA-N 493.633 4.639 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OC 678629 IWYAMGDQQATQPW-QYBDOPJKSA-N 477.557 4.637 30 40 JJEB CC(C)(C)[C@@H]1CCc2c(sc3ncn(CC(=O)Nc4sc5c(c4C#N)CCC5)c(=O)c23)C1 935954 YUEBLTMMPDCHCZ-CYBMUJFWSA-N 466.632 4.670 30 40 JJEB O=C1C(Cl)=C(NCCCCCCNC2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21 1697060 PLWFXPZIFGWMIB-UHFFFAOYSA-N 497.378 4.785 30 40 JJEB CN(C)S(=O)(=O)c1ccc(C(=O)O/C(=C/C(=O)c2ccc3ccccc3c2)C(F)(F)F)cc1 2631257 OFULCDIGKDARBE-KGENOOAVSA-N 477.460 4.576 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2cccc(Br)c2)o1 2769698 CFQFDKSCHWIEQM-QFIPXVFZSA-N 472.335 4.762 30 40 JJEB COc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)c(O)c(Br)c3)S2)cc1 9323810 LRSJYZRCUNHADB-RIYZIHGNSA-N 484.169 4.817 30 40 JJEB CNc1ccccc1C(=O)/N=C(/NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 14671546 HWZXSXAWKROZRH-UHFFFAOYSA-N 475.984 4.710 30 40 JJEB C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(Cl)cc1Cl 18201304 YRBKJJWHPHVMOF-UHFFFAOYSA-N 493.391 4.858 30 40 JJEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C2/CCCc3ccccc32)c([N+](=O)[O-])c1 33042569 XMALDKICVFSUPE-CLCOLTQESA-N 466.519 4.557 30 40 JJEB O=C1N/C(=N\c2ccccc2)S/C1=C/c1cccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 33663955 QTZPQATZSMPRLK-KEBDBYFISA-N 490.453 4.614 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(O)cc2)cc1 35147525 GMHKOTRDFONOCS-VWLOTQADSA-N 468.509 4.703 30 40 JJEB CC1(C)CC(=O)C(C(Nc2sc3c(c2C#N)CCC3)Nc2sc3c(c2C#N)CCC3)C(=O)C1 100718592 SNZHNKKSKSQKPU-UHFFFAOYSA-N 478.643 4.955 30 40 JJEB C=CCN1C(=O)/C(=C2/SC(C)=C(C)N2c2nccs2)S/C1=N/S(=O)(=O)c1ccccc1 103716818 YLGIZPGTNKSBRJ-PUXICNRBSA-N 490.657 4.623 30 40 JJEB O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(Br)cc1 408574608 ABGDXLVFFHDCIA-UHFFFAOYSA-N 462.299 4.929 30 40 JJEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1ccc(Nc2ccccc2)cc1 408740521 GSUPUYPQOORQEJ-LEEXQRRLSA-N 493.386 4.959 30 40 JJEB COc1cc(/C=C2\SC(=Nc3c(C)cc(C)cc3C)N(C)C2=O)ccc1O[C@@H](C)C(=O)O 409010932 DTUABLZDFNKORA-BADHQTIGSA-N 454.548 4.706 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(OCC)cc3)C(=S)N2C)cc1OC 409047401 UHBNNIPFJQCJJH-UYRXBGFRSA-N 458.967 4.917 30 40 JJEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(Br)cc(I)c1O 409119187 RVDQCEMOPDVJDS-REZTVBANSA-N 461.053 4.727 30 40 JJEB C=CCOc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 409283660 SESOVKUDMFCZLW-UHFFFAOYSA-N 456.340 4.738 30 40 JJEB COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1 714621 ANACOJYDBCFEFF-HXUWFJFHSA-N 451.954 4.634 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)cc(Br)c1OC 3073691 KHFUCOAEBPZLEB-LJQANCHMSA-N 478.383 4.633 30 40 JJEB Cc1ccc(S(=O)(=O)/N=C2\SN(c3ccc(Cl)cc3)[S@](=O)N2Cc2ccccc2)cc1 4265321 ZOTBERVGSYYRIZ-HYWKDPKLSA-N 492.047 4.942 30 40 JJEB COc1ccc(CN(Cc2ccco2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)cc1 8918138 ZBOSXLVPZSYSOY-DDMGVCGZSA-N 465.590 4.817 30 40 JJEB biogenic CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1 9067551 FWNGIXMSSPAEOU-HOGKFDNTSA-N 456.970 4.502 30 40 JJEB CCCCOc1ccc(/C=C2\S/C(=N\S(=O)(=O)c3cccs3)N(CC)C2=O)cc1OC 13843805 PDRATZIZPNJYOY-DGPABIPKSA-N 480.633 4.617 30 40 JJEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3CCN(c4ccccc4)CC3)c2C#N)C1 14195068 CGFUDHHGLOFZFP-IBGZPJMESA-N 450.652 4.922 30 40 JJEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(OC)c1 33411308 WSHDNBGTXZIIRB-LSHDLFTRSA-N 456.793 4.508 30 40 JJEB N#Cc1ccc(OCCOC(=O)c2cccnc2SCC(=O)Nc2ccccc2OC(F)F)cc1 49574644 ROYATWMEWKBEHQ-UHFFFAOYSA-N 499.495 4.521 30 40 JJEB C#CCOc1ccc(Br)cc1[C@@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccc(C)cc1 408568232 HYYIWZVWQBKCDP-HXUWFJFHSA-N 487.379 4.769 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N4CCOCC4)cc3)cc12 409286492 YTOFPNQWZLQCEE-UHFFFAOYSA-N 480.524 4.537 30 40 JJEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(Cl)cc1 409353353 JKRDLBHPAIRRLK-UHFFFAOYSA-N 475.932 4.954 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC)c([N+](=O)[O-])c1 1531332536 PXKNAIIRSYOROK-FOKLQQMPSA-N 493.745 4.954 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC 1531333575 XWDAPZCARSDGCS-YDZHTSKRSA-N 473.327 4.691 30 40 JJEB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 653811 DRZLXLQCYMNWIR-UHFFFAOYSA-N 453.951 4.625 30 40 JJEB CC[C@H](C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1 2394762 PLPPYIJHFCBASS-SIKLNZKXSA-N 471.605 4.770 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccccc1F 3284259 GHHGFFGIZDKIEC-UHFFFAOYSA-N 494.333 4.606 30 40 JJEB N#Cc1c(NC(=O)COC(=O)CSc2nc3ccccc3s2)sc2c1CCCCC2 9441261 DCASPNCLZNECOX-UHFFFAOYSA-N 457.602 4.772 30 40 JJEB CCN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(F)cc1 13424107 OHZRYNJGEHSQJF-LTUQMTLXSA-N 450.333 4.568 30 40 JJEB C=CCOc1ccc(C(=O)c2ccccc2)c(OCC(=O)Nc2ccc(C(=O)N(CC)CC)cc2)c1 32691548 WQJMUIFWQBKRKL-UHFFFAOYSA-N 486.568 4.982 30 40 JJEB CCOc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCCO4)c3cc(F)ccc3S2(=O)=O)cc1 32984454 RNFPDOKKZAVNLQ-UHFFFAOYSA-N 481.501 4.645 30 40 JJEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)N=C(O)N(c3ccc(Br)cc3)C2=O)cc1OC 59198266 JZRTWJIQJPYDHL-CPNJWEJPSA-N 497.345 4.622 30 40 JJEB C=CCOc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)c1 64986211 JMQAHSVTOJNINL-DEOSSOPVSA-N 498.988 4.808 30 40 JJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCN(C)C)cc1 102490209 CCQWZQOKSDOAQM-UUALVTFQSA-N 484.596 4.866 30 40 JJEB O=C1C(=O)N(CCc2ccccc2)[C@@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102894059 VVLJFWVTZLUPCJ-NXLSWJSLSA-N 475.928 4.776 30 40 JJEB COc1cc(OC)c(OC)cc1/C=N/c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 102957941 FXTJOLRPMJPINX-BUVRLJJBSA-N 466.987 4.681 30 40 JJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2ccccc2Cl)cc1 226068156 ZJDLZCWGAZZODM-UHFFFAOYSA-N 467.978 4.544 30 40 JJEB C=CCOc1cccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 408627543 OBEIDMRZBBJKBH-IBGZPJMESA-N 466.559 4.837 30 40 JJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccccc1C#N 408910964 MIIKEOIXPJCNHL-ZRGSRPPYSA-N 451.870 4.939 30 40 JJEB C#CCOc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br 409172094 HFTJJYCZQALLPA-YBFXNURJSA-N 453.317 4.569 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)c(OC)c1 409320306 CQMQSPQXJPWPPO-ZDUSSCGKSA-N 474.355 4.581 30 40 JJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OC(C)=O 409402680 IUDGMHCQACPXGV-UHFFFAOYSA-N 492.329 4.642 30 40 JJEB COC(=O)COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409403794 MZDHTCRVUDBEHE-UHFFFAOYSA-N 482.323 4.804 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(O)c(OCC)c1 844152 UWYWQNXNSGBCIO-IBGZPJMESA-N 478.383 4.721 30 40 JJEB COc1ccc(/C=N/n2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)c(OC)c1 3019184 CZUMSYLDUOTGOG-AFUMVMLFSA-N 464.319 4.725 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCc1ccccn1 8918626 NSEAYFHZZQUXNV-NETBGATESA-N 478.633 4.922 30 40 JJEB biogenic COC(=O)[C@@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 8974546 PJPFYYLRXGXFRX-MEWSVHOLSA-N 479.492 4.528 30 40 JJEB COc1ccc(N2C(=O)C(=O)/C(=C(O)\C=C\c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 9379679 TUXRKKRAXFLQBV-LRYJWJCBSA-N 471.509 4.895 30 40 JJEB C=CCOc1ccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 10357264 QRBFJJZGEZTMSS-UHFFFAOYSA-N 454.523 4.609 30 40 JJEB C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c([N+](=O)[O-])c2)SC1=S 16790990 CDSVSUWZDBBRAC-MOSHPQCFSA-N 478.555 4.843 30 40 JJEB CC(C)CNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 21356264 UHIZGCGSXUQPEG-SANMLTNESA-N 463.578 4.975 30 40 JJEB CCOC(=O)c1ccc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc32)cc1 32984355 ZYGJOYWJQORTMV-UHFFFAOYSA-N 465.502 4.961 30 40 JJEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)ccc1O 44858740 XGFPDTPZWIZOAQ-XMMPIXPASA-N 472.545 4.816 30 40 JJEB CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 100936797 JUVCWGOWGVBILI-UTBQXENNSA-N 479.023 4.842 30 40 JJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cc(Cl)ccc1C 101189655 YWPXTNSBXVFEQR-UHFFFAOYSA-N 458.971 4.744 30 40 JJEB Cc1ccc(OCC(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1C 408958439 YVEIYUZFVLLKRY-IBGZPJMESA-N 492.391 4.840 30 40 JJEB Cc1c(N=C2S/C(=C\c3cccn3-c3ccc(N(C)C)cc3)C(=O)N2C)cccc1C(=O)O 408960044 ILJOHZRRNCBWND-JXJWTFEASA-N 460.559 4.784 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OCC)c1OCCC 409064198 CLRJNWSNVKBWAP-NBVRZTHBSA-N 468.937 4.922 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1Cl 409192972 HQFUTACMEVFIAV-CPNJWEJPSA-N 498.963 4.754 30 40 JJEB CC(=O)Oc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1 409298792 PGRDSIMNFBIWSK-UHFFFAOYSA-N 493.361 4.682 30 40 JJEB C#CCOc1c(OCC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409306427 PELGIKOPSZEDLL-UHFFFAOYSA-N 474.517 4.645 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1O 1531254978 PMWSNSKUTIHIFW-FOKLQQMPSA-N 464.747 4.751 30 40 JJEB C=CCSc1nnc2n1-c1nnc(SCC=C)n1-c1sc3c(c1-2)C[C@H](C(C)C)OC3 2232046 VORMQHWLWSPBHF-CYBMUJFWSA-N 458.638 4.543 30 40 JJEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 9404262 TUMIWTYCOBCKQT-UHFFFAOYSA-N 472.570 4.845 30 40 JJEB N#CN/C(=N\c1ccccc1Cl)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O 13574528 NFLQECRPGYQGJJ-HNNXBMFYSA-N 453.738 4.770 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccnc3ccccc23)cc1OC 18200588 MMADDGNOYKMTBL-CMJOXMDJSA-N 468.513 4.639 30 40 JJEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN(C)Cc3ccccc3)C2=O)c(OC)c1OC 20610596 KBGZCJVGRLCYBF-UCQKPKSFSA-N 461.514 4.666 30 40 JJEB biogenic O=C1CC(c2ccccc2O)CC(=O)C1=C1N(Cc2ccccc2)CCN1Cc1ccccc1 20800750 RSEVOPHULNYEDZ-UHFFFAOYSA-N 452.554 4.637 30 40 JJEB C=CCN(C(=O)COc1ccc2ccccc2c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 21838402 JUVJYVKZNXYQTP-UHFFFAOYSA-N 478.595 4.965 30 40 JJEB C=CCn1c(S)nnc1-c1sc(NC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)nc1C 32760408 OVADQTNRCFYOEZ-UHFFFAOYSA-N 486.623 4.713 30 40 JJEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 408596127 OWKWRGONPSYJHM-UHFFFAOYSA-N 467.551 4.607 30 40 JJEB C/N=C1/S/C(=C/c2cc(OC)c(OCc3ccccc3F)cc2Br)C(=O)N1C 408928873 FONJRZPVXLGTNH-SIDOVAFHSA-N 465.344 4.708 30 40 JJEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(I)c1OCC 408932784 ZFXLNNWSDBRVDV-HZHRSRAPSA-N 480.346 4.676 30 40 JJEB C=CCOc1ccc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409330549 BICSEYOUFWAQRP-UHFFFAOYSA-N 485.338 4.857 30 40 JJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)OC(C)C 1531383092 XAIHCHOEYDMVSN-STBIYBPSSA-N 485.540 4.675 30 40 JJEB C=C(C)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 2314339 JRCRHFMSSOWZGV-GOSISDBHSA-N 482.631 4.869 30 40 JJEB Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1 9127394 UKOIAGALFPEVGB-UHFFFAOYSA-N 460.588 4.816 30 40 JJEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC(C)=O 9130355 MGHJJFQLBUDRDB-VWLOTQADSA-N 478.545 4.792 30 40 JJEB CC(C)c1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9270786 XKTGRSWUFXAVNW-CZNAVJSXSA-N 488.584 4.700 30 40 JJEB COc1cc(OC)c([C@@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1OC 9486599 UTQFPUUAAXRLTA-MYYSRTQBSA-N 462.502 4.673 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccn3)c2c1 15920437 ZUCLBGCNQTVHNZ-VWLOTQADSA-N 467.525 4.701 30 40 JJEB N=C(N/N=C/c1ccc(Cl)cc1)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O 18190885 IXYLFIDTLRGKTC-RRDOOKONSA-N 455.754 4.570 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(OC)c1 20569638 CGFOBBSKFYKKAR-DQLWACAZSA-N 481.589 4.574 30 40 JJEB CCOc1ccc([C@H]2N/C(=N\c3nc4ccccc4o3)Nc3c2c(=O)[nH]c2ccccc32)cc1 22531833 XPLMZOJAEUHDNN-JOCHJYFZSA-N 451.486 4.860 30 40 JJEB CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](N)CO[P@](=O)(O)OCC[N+](C)(C)C 32790558 JLVSPVFPBBFMBE-ZRPIXQTESA-O 465.636 4.772 30 40 JJEB in-vitro CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c1 32984486 FXJVERPFLQIGJT-UHFFFAOYSA-N 493.537 4.530 30 40 JJEB O=C1[C@H](C(O)(C(F)(F)Cl)C(F)(F)Cl)CCC[C@@H]1C(O)(C(F)(F)Cl)C(F)(F)Cl 73353208 QKONRKQREILPSO-SYDPRGILSA-N 496.005 4.760 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102655290 DJUBDMOXPJPVIA-IOUQRVAPSA-N 469.537 4.683 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)nc1C 102711487 AGULBIFGWAFXKI-HVESIFNPSA-N 468.918 4.518 30 40 JJEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccc(C)cc1 408939445 SPGVCYMVTNXGOE-RQZCQDPDSA-N 477.298 4.893 30 40 JJEB CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1Cl 409144880 PMGSKFZMABMYFL-JOCHJYFZSA-N 483.948 4.782 30 40 JJEB CCCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2OC)C1=O 2152357 OWGRGYBQXUPGQQ-WNCULLNHSA-N 489.616 4.840 30 40 JJEB biogenic CC(=O)N(C1=C(N2C[C@@H](C)O[C@H](C)C2)C(=O)c2ccccc2C1=O)c1ccc(C(C)C)c(C)c1 4105631 VQRYVBFIOLMVIE-RTBURBONSA-N 460.574 4.871 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 9403611 NXNKWYHKCZYFGX-SSOJOUAXSA-N 471.509 4.946 30 40 JJEB C=CCOc1c(I)cc(/C=N/NCc2ccc(Cl)cc2)cc1OC 10119077 HKIPFDJBXFDLMK-WSDLNYQXSA-N 456.711 4.642 30 40 JJEB C=CCN1C(=O)[C@H](Cc2ccc(Br)cc2)S/C1=N/N=C/c1ccc(N(C)C)cc1 11565532 NLAQGABMAHIAPH-DMMCFINPSA-N 471.424 4.578 30 40 JJEB Cc1cc(C)nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc2cc(C)cc(C)n2)c1 95537784 SMPSWECMUXWVGD-UHFFFAOYSA-N 498.374 4.829 30 40 JJEB COc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 96451898 XLUMWVLYLPMDPF-JOPVOSQUSA-N 456.454 4.786 30 40 JJEB O=[N+]([O-])c1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)cc1 100478747 UAIFPCKZUQJETF-HKOYGPOVSA-N 456.568 4.510 30 40 JJEB Cc1ccc(-c2nnc3n2N(C(=O)C(F)(F)F)C(c2ccccc2)=C(C(=O)C(F)(F)F)S3)cc1 102583376 HQAAIIXEUYXTJH-UHFFFAOYSA-N 498.408 4.886 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2cccc(OC)c2OC)cc1C 102933294 LIBSWQFKLKERHK-NXLSWJSLSA-N 497.588 4.649 30 40 JJEB COc1ccc(N2C(=O)C(=O)/C(=C(O)\C=C\c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 104076474 VPIXYXOUXQKMIH-GFPXOENDSA-N 471.509 4.895 30 40 JJEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 408545623 LSYFJKZXTAWUDI-UHFFFAOYSA-N 477.586 4.581 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1O 408866634 HKEBJEYSDLFZBB-ZDLGFXPLSA-N 492.475 4.823 30 40 JJEB C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O 409046671 LCLXIIWCXQLJOW-UKTHLTGXSA-N 451.693 4.878 30 40 JJEB COc1ccc2ccccc2c1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(C)C1=O 409157181 UNBOHEVLKKMJFC-BDOZFWBASA-N 487.581 4.555 30 40 JJEB CCCCc1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1 409377551 IHAYCMRFJJCZGT-PCLIKHOPSA-N 459.384 4.780 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)cc1C 1531283050 DPCODDLTDOAXGE-MFKUBSTISA-N 453.384 4.902 30 40 JJEB CCOc1ccc(NC(=O)CSc2nc3c(cc2C#N)CN(Cc2ccccc2)CC3)cc1 1471682 FGLMCXJZNIMVKE-UHFFFAOYSA-N 458.587 4.641 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(Br)c1 2055407 QMRMEXJGZFOJQD-NRFANRHFSA-N 492.410 4.641 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(Cl)c1 4787656 OZYPKJLMFYRROA-OTPBECDQSA-N 471.981 4.829 30 40 JJEB COc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)ccc1OCC(=O)Nc1ccc(F)cc1 8445247 ULDYZOJIWKNVMH-LPYMAVHISA-N 495.507 4.883 30 40 JJEB CCOC(=O)c1sc2nccc(N(C)C)c2c1N/C=N/OCc1c(F)cccc1Cl 8762025 VEAYDOSOMBDWNQ-UHFFFAOYSA-N 450.923 4.904 30 40 JJEB O=C(ON=C1CCN(c2nc3ccc(Cl)cc3n3c(C(F)(F)F)nnc23)CC1)c1ccccc1 8873777 DOYMYZIWMUPLIY-UHFFFAOYSA-N 488.857 4.763 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc(O)c3)ccc2O1 9313102 WFPOJSMOTTYAQH-GKVSMKOHSA-N 455.510 4.537 30 40 JJEB biogenic COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(O)cc1 9413940 CFCSMXADTDSIGU-VWLOTQADSA-N 473.525 4.586 30 40 JJEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 14133466 DOSBKLDVBDWUKC-UHFFFAOYSA-N 494.617 4.958 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2c(F)cccc2Cl)cc1OC 18197088 XVBYAGFLFKNDIO-QKVFXAPYSA-N 469.900 4.883 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccccc1 20392743 DUIIGKHRZOLQMO-DEOSSOPVSA-N 450.579 4.642 30 40 JJEB CCOC(=O)c1ccccc1NC(=O)C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2 27526110 KYVARNLPXKLVHC-UHFFFAOYSA-O 459.353 4.511 30 40 JJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccnc1 35164687 VRDOMJQKCQHOQV-DEOSSOPVSA-N 494.592 4.860 30 40 JJEB C#CCN1C(=O)[C@]2(CC(O)=Nc3c2sc(C(=O)O)c3-c2ccc(OC)cc2)c2cc(F)ccc21 36358071 BHAHOUUNTWSVDP-RUZDIDTESA-N 476.485 4.519 30 40 JJEB N/C(=N\OCC(=O)Nc1ccccc1-c1ccccc1)c1ccc(Oc2ccc(F)cc2)nc1 58158372 FRLLWGHBWSYQPN-UHFFFAOYSA-N 456.477 4.956 30 40 JJEB CCc1cc(C(=O)OC)c(NC(=O)[C@H]2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)s1 100896310 OXLQNTVEGQTYCQ-WWDJGNSZSA-N 479.583 4.872 30 40 JJEB CCCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCC)cc2)n(C)c1=O 101462148 OTWGTCNNBIFFCB-UHFFFAOYSA-N 481.641 4.978 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)cc1Cl 102514536 XZBDBZHRPCMKAI-AYWGPLOBSA-N 479.964 4.756 30 40 JJEB C#CCOC(=O)/C=C/c1cc(I)c(OCc2ccccc2Cl)c(OC)c1 226336090 LIXFMPLZWLAMCF-CMDGGOBGSA-N 482.701 4.722 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccc(N4CCCCC4)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)O 409013925 ONPALGSNWQGWCS-SFVIYVMYSA-N 495.601 4.771 30 40 JJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)OC 409303728 JLKWMYBNBROOOX-UHFFFAOYSA-N 497.979 4.930 30 40 JJEB COc1cccc(/C=C2\S/C(=N/C(C)=O)NC2=O)c1OCc1ccc(Cl)cc1Cl 1062821 AQZQZYJUJBSWLF-IUXPMGMMSA-N 451.331 4.687 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(F)cc2)cc1OC 1413277 SFJXTYMMXXJBMM-VWLOTQADSA-N 475.516 4.972 30 40 JJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(C)cs2)c1 3403216 VYRXVOLNFUJCPX-UHFFFAOYSA-N 477.995 4.747 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)nnc1-c1ccncc1 3486565 HAICRYZBCFUWFC-UHFFFAOYSA-N 473.558 4.637 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccc(Cl)cc2)nc1C 8996656 JDUOIZYHEMJQQZ-SFHVURJKSA-N 498.944 4.683 30 40 JJEB CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1 9312546 BPYCVHIWZUJMFO-IQGLISFBSA-N 479.573 4.804 30 40 JJEB CCOc1ccc(N2C(=O)C(=O)/C(=C(O)/C=C/c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 9413926 JXKUGMJAJBEDHL-CFRJWTBHSA-N 471.509 4.982 30 40 JJEB CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c1 9458822 LBZBTJRNMDNGCU-RUZDIDTESA-N 495.572 4.642 30 40 JJEB Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9462841 SORZMVGSXOUVRI-LJQANCHMSA-N 453.292 4.837 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(OC)c(OC)c1 14083752 NSYXWESYLBMMAF-UHFFFAOYSA-N 478.496 4.898 30 40 JJEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(I)c1OC(C)C 20196575 NTFURSQDDICEGR-ZMOGYAJESA-N 498.361 4.618 30 40 JJEB COc1ccc(/N=C2/S/C(=C\c3ccc(OCC#N)c(OC)c3)C(=O)N2CC(C)C)cc1 97466981 IFWRFUGIYDXQIQ-TWDJDDHFSA-N 451.548 4.866 30 40 JJEB CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3cc(Cl)cc(Cl)c3)S2)c1 100248474 RVBQMHIVTDPUKR-OCLJWFPGSA-N 452.363 4.982 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1Cl 102509273 CTGQUBBSQAUENQ-YDJIHCHBSA-N 471.966 4.509 30 40 JJEB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2ccccc2)c(C)c1 226033498 QNJBUFNFLXTCBE-UHFFFAOYSA-N 487.625 4.997 30 40 JJEB CCOc1cc(/C=N\O)cc(I)c1OCc1cccc(Br)c1 226325959 YMKMKLMGSKSBAI-OCKHKDLRSA-N 476.108 4.840 30 40 JJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccc(F)cc1 408748972 DBWYCDAVVYVETL-VROXFSQNSA-N 475.274 4.925 30 40 JJEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OCC(=O)OCC 408784363 QQBJQEUJTHYDNK-KROVIPFCSA-N 496.629 4.918 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC 409318340 UXCKVESNHGKYOQ-UHFFFAOYSA-N 493.745 4.954 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409366938 XTXSMJUIKZMJRK-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409366996 ZLONKAGTXLDDBX-IBGZPJMESA-N 463.607 4.611 30 40 JJEB CCCCN1C(=O)[C@@](NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 2386171 MFNSXRIIDWHDHD-OAQYLSRUSA-N 456.892 4.656 30 40 JJEB CCN(CC)c1ccc(/C=C2\CCC(/C=N/Nc3nc(C)cc(C)n3)=C2N2CCOCC2)cc1 3219673 LGBJASQMWMRMFH-BTLNULKBSA-N 460.626 4.801 30 40 JJEB O=C(COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)Nc1cccc(C(F)(F)F)c1 3220411 ARWBTMJREQXCHQ-CMDGGOBGSA-N 460.330 4.558 30 40 JJEB N#Cc1cccc(NC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3cccc(C(F)(F)F)c3)n2)c1 3362244 UBMWIEHTCMBMHI-UHFFFAOYSA-N 491.429 4.620 30 40 JJEB C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(OCCCCC)cc4)nn3c2=O)cc1OC 3650934 MZQLQFKWBOZAAE-QJOMJCCJSA-N 477.586 4.508 30 40 JJEB COc1c(Br)cc(Br)cc1/C=N\Nc1nnc2c(n1)[nH]c1c(C)cccc12 8435122 BPBGVSUTWLVDGB-WNFQYIGGSA-N 490.159 4.794 30 40 JJEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc2ccccc12 9260445 RONZMHHQNLBYIO-UHFFFAOYSA-N 471.586 4.587 30 40 JJEB C=CCOc1cccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 10332496 WFFBRBWXKUKEML-UHFFFAOYSA-N 454.523 4.609 30 40 JJEB CC(=O)C1=C(C)N(CCc2ccccc2)C(=O)[C@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F 12402699 UCPPGWPNTIHXEF-SANMLTNESA-N 486.534 4.963 30 40 JJEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1ccccc1Cl 12570095 WCFBIOYUWKOOOI-OEAKJJBVSA-N 474.926 4.894 30 40 JJEB COc1cc([N+](=O)[O-])ccc1N/N=C1\C(=O)N(c2nc(-c3ccc(Cl)cc3)cs2)N=C1C 13576813 PBOZYLPAPZNWGK-MOHJPFBDSA-N 470.898 4.571 30 40 JJEB Cc1cccc(Nc2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)s2)c1 16629651 MZDRWPWSQOKTRN-SFHVURJKSA-N 482.635 4.790 30 40 JJEB O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@@H](S)COCc2ccccc2)CC1 26781185 ZECHFXZBTBWCNQ-HSZRJFAPSA-N 474.626 4.663 30 40 JJEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(Br)c1OC 35657207 JXXBZRNWDPPCQG-QIHNDPBESA-N 491.363 4.788 30 40 JJEB C/N=C1/S/C(=C\c2cc(Br)c(OCc3cccc(C)c3)c(OC)c2)C(=O)N1C 59104342 WTSFOPOYEOHMGM-UIEPMZJASA-N 461.381 4.877 30 40 JJEB C=CCOc1ccc(-n2c(C)cc(/C=C3/C(=O)N(c4ccc5c(c4)OCO5)C(=O)N=C3O)c2C)cc1 59104420 WAPBKHOSXHALOY-LPYMAVHISA-N 485.496 4.894 30 40 JJEB C=CCOc1cccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)c1 59566444 SWGKGWYSWFWHCB-QCCZVWFUSA-N 470.529 4.927 30 40 JJEB CC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)oc1/C=C/C1=C(O)CC(C)(C)CC1=O 100068528 WKPTXEACONHIHN-CMDGGOBGSA-N 455.894 4.963 30 40 JJEB CCc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccccc3C#N)C(=O)NC2=S)cc1 107678271 KUZKBDVXLHJGHO-HZHRSRAPSA-N 467.550 4.531 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccc(C)cc1 409074110 KFRFAZSOBPMNCX-LFVJCYFKSA-N 482.536 4.978 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)c(O)c([N+](=O)[O-])c3)cc12 409282362 OHLYONMORCWPMS-UHFFFAOYSA-N 490.859 4.968 30 40 JJEB N#Cc1ccc(CN2CCC(N3CCC(Oc4ccc(C(F)(F)F)cn4)CC3)CC2)s1 1888869799 VJYGSEITOPSFBW-UHFFFAOYSA-N 450.530 4.541 30 40 JJEB C=CCn1c(C)cc(C(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)c1C 3344190 ZKOWMUGCCNGSLH-HSZRJFAPSA-N 489.597 4.601 30 40 JJEB O=C1/C(=C/c2ccc(Br)cc2)Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc21 8992185 XJFDWXPRMJICFC-JAIQZWGSSA-N 475.291 4.972 30 40 JJEB CC1(C)[C@@H]2CC[C@@]1(C)/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S1)C2 12393528 SUTNLVFOKIDYPE-IGKPXJHVSA-N 477.428 4.568 30 40 JJEB CCOc1cc(/C=C2\CC/C(=C\c3cc(OCC)c(O)c([N+](=O)[O-])c3)C2=O)cc([N+](=O)[O-])c1O 13914806 YREGHANSYHOEKU-BGPOSVGRSA-N 470.434 4.542 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 15920265 AZTNKKVFBKTLML-DEOSSOPVSA-N 493.581 4.985 30 40 JJEB Cc1ccc([N+](=O)[O-])cc1/N=C1\S[C@H](CC(=O)Nc2ccccc2C(F)(F)F)C(=O)N1C 16311771 NFDZINBSYOYTKH-PHFYZZCHSA-N 466.441 4.512 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C)cc1 20358313 DRHJKNUFYIPLJY-HSZRJFAPSA-N 462.546 4.670 30 40 JJEB COc1ccc(/C=N/N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)CN3[C@H]2c2ccc(C)cc2)cc1 35494228 RPWXJMZIBGOAJD-YBDLEJEGSA-N 450.542 4.787 30 40 JJEB biogenic C=CCN1C(=O)N/C(=C/c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C1=O 39556290 UODHQGLSNRPOIE-DEDYPNTBSA-N 450.336 4.839 30 40 JJEB C#CCOC(=O)c1cc(I)c(OCc2ccccc2Cl)c(OCC)c1 216832651 RJWWYQRBCWNTHF-UHFFFAOYSA-N 470.690 4.712 30 40 JJEB C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1OC 408574546 VDSPPHUZCSPKMG-JOCHJYFZSA-N 454.552 4.876 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OCC)c1OC 408851481 KNOPMDZVKOIYOP-RVDMUPIBSA-N 491.396 4.961 30 40 JJEB C=CCN1C(=O)/C(=C/c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C(=O)NC1=S 408901731 BFDLMMCVLPQSFK-DEDYPNTBSA-N 494.414 4.573 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1OC 409107378 PGRHQGWRVVTDPD-AUWJEWJLSA-N 452.226 4.981 30 40 JJEB CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCc2ccc(Cl)c(Cl)c2)c1 409365881 PMNGQJBZYFHUND-UHFFFAOYSA-N 483.355 4.936 30 40 JJEB COc1cc(/C=N\c2cccc(I)c2)ccc1OCc1ccc(C(=O)O)o1 409385387 KLLLTJKOYFIBLE-JJFYIABZSA-N 477.254 4.921 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)c1 9185696 POCZDQDCZVLNRQ-IBGZPJMESA-N 469.291 4.537 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 9358211 ZRNQPKGDTITSIH-DEOSSOPVSA-N 487.508 4.663 30 40 JJEB C=CCc1cc(/C=C2\SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc(OC)c1OC 9891956 PTPADPIDMRMLRF-NHDPSOOVSA-N 498.670 4.881 30 40 JJEB Cc1ccc(-n2c(S[C@H](C)C(=O)NC3(C#N)CCCCC3)nc3ccccc3c2=O)c(C)c1 10211426 XOQCDCINWIIMLC-LJQANCHMSA-N 460.603 4.826 30 40 JJEB C=CCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)nnc1-c1cccnc1 13128218 RETRGXDCIAXOMU-JOCHJYFZSA-N 484.585 4.898 30 40 JJEB COc1ccccc1NC(=S)/N=C(\NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 14158107 CBLOHBXVGYHYTB-UHFFFAOYSA-N 473.606 4.581 30 40 JJEB COc1ccc(CN/N=C/c2cc(Cl)ccc2OCc2ccc([N+](=O)[O-])cc2)cc1OC 20196330 BRSFZOAIEAHXFR-VULFUBBASA-N 455.898 4.968 30 40 JJEB O=C1/C(=C/c2cc(Br)cc3c2OCOC3)Oc2c1ccc(O)c2CN1CCCCC1 20647510 MFKCYIWGXPRFEV-JMIUGGIZSA-N 472.335 4.623 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccc(F)cc2)cc1 22564949 BPYZMIGGVFXQGX-VLIAUNLRSA-N 458.415 4.860 30 40 JJEB O=C1/C(=N/Nc2ccccc2[N+](=O)[O-])C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 100507733 BNCKCKNRRALXOQ-HPNDGRJYSA-N 468.498 4.937 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Cl)c2)cc1 101287840 BCVZZFDJKNRUQJ-WOOAAIBNSA-N 452.919 4.988 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1 102551926 YQNDXVLMXAGQEQ-CZNAVJSXSA-N 485.536 4.869 30 40 JJEB CCN/C(=N\c1ccc(Br)cc1)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 103458495 SMBRVSNUXPLGQK-INIZCTEOSA-N 466.788 4.765 30 40 JJEB COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@@]1(Cl)C(Cl)=C(Cl)C(=O)[C@]21Cl 103941480 VIWDWEHVBQLRMO-XWLWVQCSSA-N 481.801 4.874 30 40 JJEB O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1C=Nc1ccc(Br)cc1Cl 408535387 NWRKZSLYNBONOC-LBPRGKRZSA-N 488.647 4.723 30 40 JJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3n[nH]c(-c4ccccn4)n3)c2C#N)C1 408580172 AXBOBNPAXQKYMI-ZDUSSCGKSA-N 452.609 4.682 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OS(=O)(=O)c1ccccc1 408888395 ZNEVCNKFBGRYGN-JCMHNJIXSA-N 480.567 4.663 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(CC)cc1 409340360 VUBAKXDLYBIBMO-UHFFFAOYSA-N 452.580 4.653 30 40 JJEB COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1cccc2ccccc12 409356991 PGNPRKDSIHDKGM-UHFFFAOYSA-N 451.482 4.725 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409357545 JRJFVALXEMRFID-INIZCTEOSA-N 469.998 4.648 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 863424 CEBHQHDTSCPOPF-FNZWTVRRSA-N 461.558 4.937 30 40 JJEB C=CCN1C(=O)[C@H](CC(=O)Nc2cc(OC)c(Cl)cc2OC)S/C1=N\c1ccccc1 1000705 DYZSHWCXFBJPGS-COPMAWBXSA-N 459.955 4.504 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2F)cc1OC 1104757 OMHMSRQXQUHBEP-JOCHJYFZSA-N 467.518 4.725 30 40 JJEB CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 4788014 GRPSTGVYAYQQKG-CFJRQAHESA-N 481.589 4.574 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 6015175 AMDXDQBDSHCQKE-XMMPIXPASA-N 459.546 4.684 30 40 JJEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 8740761 GYLQCEVWOQNJTJ-WOOAAIBNSA-N 451.325 4.506 30 40 JJEB CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Oc2ccccc2C#N)ccc1Cl 12617472 WXHOPBRPYZHTMV-UHFFFAOYSA-N 461.326 4.909 30 40 JJEB N#CCCc1cccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)c1 12847049 LPENBAUXEGFUGN-DYESRHJHSA-N 483.450 4.981 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(Cl)cc2)cc1OC 18196980 WAVWCTWGVLEEPV-XOBRGWDASA-N 451.910 4.744 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(Cl)cc1 20219771 CYWOVANAICWCCY-QHCPKHFHSA-N 480.996 4.606 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccccc1OC 20442928 CELQZQPTZXNFAG-RUZDIDTESA-N 480.605 4.650 30 40 JJEB C=CCn1c(S[C@@H]2Cc3cc(OC)c(OC)cc3C2=O)nnc1-c1ccc(Br)cc1 32093016 QSLATWZLXKKLBT-LJQANCHMSA-N 486.391 4.811 30 40 JJEB COc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2)cc1 102184432 GRHRDDLVMYFUJB-WXFUMESZSA-N 485.565 4.558 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 102534216 YQORIEVFHQYPCS-MOBKVPTQSA-N 493.903 4.664 30 40 JJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102556759 PQDHXZXQVQLYCO-NXLSWJSLSA-N 464.606 4.755 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(OC)cc1 102714307 ZADNJAITUUTRHH-CJJGVWJISA-N 487.552 4.651 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2OC)cc1 102801178 VAYMBQJRERSISI-JBCNATCCSA-N 494.569 4.802 30 40 JJEB N#Cc1cccc(NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 226023639 VZKOBODCKNLIQC-UHFFFAOYSA-N 492.359 4.834 30 40 JJEB C=CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OC 408575013 VLERLUAOGMTMIJ-IBGZPJMESA-N 460.943 4.913 30 40 JJEB C=CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)O)cc1OC 408634349 UQAYOXLNFIGQOZ-UUYOSTAYSA-N 497.573 4.773 30 40 JJEB CCOc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)cc1OC 408752559 JXLRGQHPNUSZIX-RQZCQDPDSA-N 478.324 4.656 30 40 JJEB O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc(Br)cc1 408757026 ZEMSXHSLUDCENR-WSDLNYQXSA-N 485.250 4.931 30 40 JJEB CCN1C(=O)/C(=C\c2cc(Br)cc(OC)c2O)S/C1=N/c1ccc(F)cc1 409232834 BTVXJJPXTAPKLP-FJQPQQQZSA-N 451.317 4.926 30 40 JJEB N#CCOc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1 409314458 GGUMDKOWXGZNLG-UHFFFAOYSA-N 465.351 4.991 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OC 409319587 IVLAZJHDAGJUDC-UHFFFAOYSA-N 479.172 4.765 30 40 JJEB N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 3269254 ANLAVXQZLHIJBO-UHFFFAOYSA-N 452.952 4.647 30 40 JJEB C=CCn1c(SCC(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)nnc1-c1ccccc1 3485238 XOAFQMIUPNHKHB-UHFFFAOYSA-N 484.603 4.611 30 40 JJEB COC(=O)c1cc(O)c2c(c1C(=O)OC)C[C@H]1[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 8615956 RISQLSDJKWUXJZ-GCZWSWQTSA-N 452.547 4.511 30 40 JJEB COc1ccccc1NC(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1 8739440 RPCGBSQUDVAUIU-SKWYYERQSA-N 489.553 4.584 30 40 JJEB C=CCN1C(=O)/C(=C\c2cccc(OCCOCCOc3ccc(C)cc3)c2)SC1=S 8872466 UNMIKPYENGFVGQ-OQKWZONESA-N 455.601 4.857 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2OC)cc1 9272220 PQGLRAJRONZOTN-XMMPIXPASA-N 475.497 4.504 30 40 JJEB CC(=O)Nc1ccc(/C=N/Nc2ccc(C(=O)c3c(C)cc4ccccn34)cc2[N+](=O)[O-])cc1 12563551 JVYNQFWKALGFLL-CVKSISIWSA-N 455.474 4.791 30 40 JJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1 21775349 UHRVBPLRYXWNNA-QHCPKHFHSA-N 460.509 4.941 30 40 JJEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 32777005 BXEYGBRBRZESID-UHFFFAOYSA-N 487.979 4.896 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3cccc4ccccc34)ccc2O1 35025458 NCAFNGXNIJVUQO-CWVVSJDFSA-N 469.537 4.921 30 40 JJEB O=S(=O)(OCCCCCCCCCOS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1 100430100 JXQCBDDRJVUIPL-UHFFFAOYSA-N 476.563 4.806 30 40 JJEB COc1ccc(/N=C2/Sc3nc4c(C)ccc(C)c4cc3CN2CCN2CCOCC2)c(OC)c1 100459994 CKMARRMNTQRKJR-BYYHNAKLSA-N 492.645 4.796 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 102879040 LOOVXXGSJPGNCJ-NHFXJNLRSA-N 479.514 4.693 30 40 JJEB CCOC(=O)c1ccc(Nc2nc3nonc3nc2N/N=C/c2ccc(Cl)cc2Cl)cc1 103877440 OXBBQIVXQQZZDT-AUEPDCJTSA-N 472.292 4.686 30 40 JJEB CCCCCCCCNC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21 245230504 SXPWDRWOCRTUDU-AQKHVRLOSA-N 465.631 4.708 30 40 JJEB C=CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc1OC 408905891 GCZZEOFHYGJVMM-LPCFMYKTSA-N 452.532 4.671 30 40 JJEB C#CCOc1c(Cl)cc(C[C@H]2S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OC 409142843 GIZCGNYYUFSPKG-JXDROGBKSA-N 472.994 4.953 30 40 JJEB C#CCN(C(=S)Oc1ccc2nc3[nH]c4ccccc4c3nc2c1)c1ccc(C(=O)OC)cc1 409336633 UCJCFXIPDVCBTH-UHFFFAOYSA-N 466.522 4.854 30 40 JJEB CC(=O)Oc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 781287 CQURKJWCVYWRSY-KOSHJBKYSA-N 465.571 4.987 30 40 JJEB O=C(O)C[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F)c1ccccc1 4074228 ANNOGLSZVUBRTH-YADARESESA-N 459.473 4.663 30 40 JJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1 9223661 XAXQKBMJEFQZII-UHFFFAOYSA-N 484.961 4.745 30 40 JJEB CCNC(=S)N/N=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)c1 9235135 RPPHPHSROOUMIG-NUGSKGIGSA-N 491.289 4.986 30 40 JJEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccco1 9271339 NLCRMVTWHROSSP-SFHVURJKSA-N 465.418 4.720 30 40 JJEB COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)ccc1O 9272058 SUGCQQWPTODOCJ-HSZRJFAPSA-N 492.915 4.796 30 40 JJEB CC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(F)cc1F 9403434 VKDZTZFNHNKXEN-VVBLSOHISA-N 492.504 4.640 30 40 JJEB COc1cc(OC)cc(C(=O)Oc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4OC2)C3=O)c1 11865111 UYDFFGGNQIGJFS-MRUKODCESA-N 456.450 4.858 30 40 JJEB biogenic COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(Cl)cc2)c([N+](=O)[O-])c1 12562705 GVRRPZWYRBCYIB-LPYMAVHISA-N 460.899 4.504 30 40 JJEB O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccccc3OS(=O)(=O)c3ccccc3)n2)cc1 13898330 LTHVZAFCVWEVBI-OEAKJJBVSA-N 480.527 4.932 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccco3)c2c1 15920434 AXYCMTMAOCYSER-XMMPIXPASA-N 456.498 4.899 30 40 JJEB CC(C)(C)c1cc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(C(C)(C)C)c1O 18201194 NTLMRGCSZPOLPF-SFHVURJKSA-N 471.557 4.529 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(OC)c(OC)c1 20149996 SBKLYQKWJWQKNO-RUZDIDTESA-N 492.572 4.760 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(CC)CC)c1 20264300 BZBKUBHYGCQDEO-JOCHJYFZSA-N 454.592 4.623 30 40 JJEB Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 32635243 ZITLZXIYXJGHNC-PSMZEYKDSA-N 499.496 4.638 30 40 JJEB N#C[C@H](C(=O)[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1)c1nc(-c2ccccn2)cs1 48344503 FGBROCZJGGVAFY-MLGOLLRUSA-N 457.342 4.741 30 40 JJEB CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Cl 59105874 CCZLVPRNPJASFP-CXUHLZMHSA-N 469.321 4.966 30 40 JJEB CCCCCCCN1C(=O)/C(=C/c2c(NCCC)nc3c(C)cccn3c2=O)SC1=S 95927183 QTRUBQJPUPKHHE-SDXDJHTJSA-N 458.653 4.996 30 40 JJEB O/N=C1/[C@H]2CC[C@H](C2)[C@H]1N1CCC(CCCC2CCN([C@@H]3/C(=N/O)[C@@H]4CC[C@@H]3C4)CC2)CC1 100965346 PWOVOQUQSFSBBG-SDLXZSLTSA-N 456.675 4.838 30 40 JJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102513633 AOPISQIKKWYDPQ-WOOAAIBNSA-N 453.292 4.680 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2OC)cc1 102556659 HMBLIQOUNFAPOB-IUKMQXEJSA-N 488.540 4.510 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2cccs2)cc1C 102873955 BJRRYFKMQWMHHA-AYWGPLOBSA-N 470.635 4.999 30 40 JJEB COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1 102926477 KLFDLJOKNIHHKS-NEMSTITPSA-N 455.510 4.641 30 40 JJEB C#CCOC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)c(I)c1 226333799 UEYWNVMGHVEJMR-UXBLZVDNSA-N 452.675 4.713 30 40 JJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1cccc2ccccc12 408761910 HUSZMYBYCYCRQN-WJISMCILSA-N 478.548 4.814 30 40 JJEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC(=O)OCC 408762943 LZSJRIAAYZBQTO-JCMHNJIXSA-N 480.586 4.820 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1OCC 408800564 PRBKDMDBUJOZSN-GZTJUZNOSA-N 454.910 4.587 30 40 JJEB CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)c(Br)cc1OCC(=O)O 408932705 YTOSOSZUUKMVJB-AQHIEDMUSA-N 461.234 4.776 30 40 JJEB O=C(COc1ccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)cc1)Nc1ccc(F)cc1 408965697 XFGXINXVNYNZKG-FYJGNVAPSA-N 465.481 4.874 30 40 JJEB C=CCOc1c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)cc1OC 409047919 VFFBUOZRBBUQIH-HCGXMYGOSA-N 453.152 4.736 30 40 JJEB CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc(Cl)c1OCC(=O)O 409230349 YKPPQYLUERKQJT-VTNZUCANSA-N 490.965 4.835 30 40 JJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC)cc3OC)CC(=O)O4)C2=O)c(OC)c1 524730608 OYNSLMQEBMEEJC-BJTQHKIYSA-N 488.492 4.778 30 40 JJEB biogenic COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1 714606 QKPIXTBFCDBMGY-IBGZPJMESA-N 471.326 4.542 30 40 JJEB CCOc1cc(Br)c(Br)c(/C=N/c2ccc(N3CCOCC3)cc2)c1O 880504 SKFMLWSUZXLZNV-WSDLNYQXSA-N 484.188 4.903 30 40 JJEB C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc21 8426074 QVLLPVSDXPKYJM-UHFFFAOYSA-N 459.453 4.795 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 8695051 LJNVEMBCMNTBDO-VWLOTQADSA-N 476.617 4.593 30 40 JJEB C=CCn1c(S[C@@H](C(=O)N(C)C)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 9125945 XWWPHJYVIPVINI-FOIQADDNSA-N 453.633 4.690 30 40 JJEB O=C(C[C@H]1S/C(=N/c2ccc(Cl)c(F)c2)N(C2CC2)C1=O)Nc1cccc([N+](=O)[O-])c1 9508417 RLHYHFDEOYEFMA-OCLJWFPGSA-N 462.890 4.510 30 40 JJEB O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(CCc2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1 9849945 YHZGUVJAVSEACJ-DSWYMIRZSA-N 491.544 4.727 30 40 JJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1cccc2ccccc12 12463685 MHNVYGRUSQVETM-MONKAWABSA-N 460.515 4.894 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3cccc4ccccc34)ccc2O1 16749939 NCAFNGXNIJVUQO-FQHLQPMKSA-N 469.537 4.921 30 40 JJEB COc1cc(/C=N/OCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)ccc1OC(F)F 21192088 SPZOSFQQDZKWEU-DXRBVMPTSA-N 497.498 4.777 30 40 JJEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 32504386 FDBPJRXLRTZVTL-DGACYOFESA-N 458.605 4.517 30 40 JJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 101293929 FUBLXGITWIZRCO-MRJHHRETSA-N 450.878 4.828 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccccc3OC)sc2c1 102525384 SSXNQIBRFNMZNW-MOBKVPTQSA-N 472.522 4.940 30 40 JJEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 102548140 OQUXRWFKHIQTGW-IUKMQXEJSA-N 488.540 4.508 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)nc1C 102711482 AGULBIFGWAFXKI-GROYHEBESA-N 468.918 4.518 30 40 JJEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(C)cc2C)S1(=O)=O 224572668 DXVPTDYWQSKAQQ-UHFFFAOYSA-N 488.609 4.594 30 40 JJEB C#CCOc1c(Cl)cc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408841134 FRYFPCYFELVCCK-QFIPXVFZSA-N 477.944 4.882 30 40 JJEB COc1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c2ccccc12 408929713 MVVSRHODPBCETD-LTUYXDACSA-N 459.571 4.919 30 40 JJEB Cc1ccc(NC(=O)COc2c(Br)cc(/C=N\O)cc2Br)cc1C 409260915 YLKBDHFCXHXYMN-ZBKNUEDVSA-N 456.134 4.654 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c([N+](=O)[O-])c1 409324487 SUMFFZQENQBXKK-UHFFFAOYSA-N 479.718 4.564 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1cc2cccc(OC)c2o1 409353731 QKTSWJSZVLCWDC-UHFFFAOYSA-N 492.557 4.793 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 708045 JETRVMCEHPSUHM-RXFWQSSRSA-N 475.541 4.545 30 40 JJEB COc1ccccc1N(CCC#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 2628370 IMVCGKWCSHCYIW-UHFFFAOYSA-N 488.544 4.572 30 40 JJEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccccc1[N+](=O)[O-] 8405367 ABFUJBWTAOBYQM-PSCYQSDVSA-N 474.542 4.798 30 40 JJEB COc1cc([C@H]2C(C(=O)Nc3c(F)cccc3F)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 8414838 BKMFBCLGQKLDSM-QFIPXVFZSA-N 484.499 4.597 30 40 JJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 9110281 HAHFCFVAACQRDT-NRFANRHFSA-N 491.569 4.698 30 40 JJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 9302001 ILXCJBARGDFOIC-LJQANCHMSA-N 461.455 4.889 30 40 JJEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\C=C\c2ccccc2OC)C3=O)cc1 9485378 BSIJXGYJAZDUNQ-JLAGCLJESA-N 464.495 4.644 30 40 JJEB CCOCCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc(OC(F)F)cc1 12623796 RPDOEXPXJBYYKR-NCGFVITGSA-N 495.523 4.814 30 40 JJEB Cc1ccc(-n2nc(C)c(/C=N/N3C(=O)N[C@@](C)(c4ccc(OC(F)F)cc4)C3=O)c2Cl)cc1 13164900 SWFQWIYGDQTDAA-AIZXLIHESA-N 487.894 4.545 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccco1 13570475 LTWPLIWOROFKPQ-XMMPIXPASA-N 461.514 4.782 30 40 JJEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Oc2ncn3nc(-c4ccccc4O)nc3c21 13572891 VDCCNYWFWSRQRQ-NRFANRHFSA-N 468.513 4.673 30 40 JJEB CC(C)(C)OC(=O)C(C)(C)O/N=C(\C(=S)Oc1nc2ccccc2s1)c1csc(N)n1 16696685 BTBJIUOTAYADPH-OYKKKHCWSA-N 478.621 4.582 30 40 JJEB CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(Cc2ccccc2)CC1 19944127 SIHVHUKZWPHURT-VWLOTQADSA-N 486.660 4.685 30 40 JJEB C=CCNc1nnc(Sc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)s1 23466453 WUSUAUPLWVKNGK-UHFFFAOYSA-N 482.660 4.791 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(F)cc2)c(C)c1 24081114 OERRPRTWSBMZGN-XMMPIXPASA-N 466.553 4.619 30 40 JJEB C=CCOc1c(I)cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc1OC 33347473 GVKHTBQEZAEPPF-ATVHPVEESA-N 492.338 4.756 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(O)cc3)c2c1 35164951 RQUDRVHGCJQOPR-RUZDIDTESA-N 468.509 4.703 30 40 JJEB COCCN1C(=O)/C(=C/c2ccccc2I)SC1=Nc1ccccc1 408552360 RZWFGMBUUNBOLD-FZECDQFNSA-N 464.328 4.542 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)c(OC)c2)SC1=S 408575363 OARWSFZKOMODOJ-BKUYFWCQSA-N 468.600 4.717 30 40 JJEB C#CCOc1cc(Br)c(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 408785634 ADMVAZNIBRGQSN-AFHVAHMMSA-N 473.392 4.632 30 40 JJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(C(=O)O)cc1 408910024 IPRVQQJNCUZTIU-MSXFZWOLSA-N 455.854 4.980 30 40 JJEB O=C1/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)S/C(=N\c2ccccc2)N1Cc1ccco1 408917057 LPYGJYQCMZQKSF-PJVJRFQASA-N 466.431 4.606 30 40 JJEB CCCOc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1OCC 409062838 BMWODILQJMYARF-NDENLUEZSA-N 469.279 4.833 30 40 JJEB CCOCCN1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)SC1=Nc1ccccc1 409237561 XLHZACFXFZQGCK-IYAWTGHFSA-N 461.543 4.816 30 40 JJEB C=CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)Nc1ccc(OCC)cc1 2911448 TUXFFUIVHMIUDR-UHFFFAOYSA-N 461.591 4.974 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O 9042853 QDYRGDVQDRWARB-OAQYLSRUSA-N 464.543 4.956 30 40 JJEB O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1Cl 9271452 GKIMAXNGTCOQFN-KRWDZBQOSA-N 454.693 4.700 30 40 JJEB COc1cc([C@@H]2C3=C(C[C@H](c4ccc(Cl)cc4)CC3=O)Nc3nc(C)nn32)cc(OC)c1OC 9429193 XMDPSZVWYVGIRE-NPMXOYFQSA-N 480.952 4.681 30 40 JJEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(C(F)(F)F)cc1 12561840 KDXKPFDSVVODHG-DHRITJCHSA-N 494.451 4.869 30 40 JJEB COc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3F)nc3ccccc3c2=O)c1 12768300 QTQXJBQNZGCSSN-UHFFFAOYSA-N 488.544 4.572 30 40 JJEB Cc1ccc(N2C(=O)[C@H](/C=N\c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)C(=O)NC2=S)cc1 16292807 KVOFPIGQAABVDO-LPGPRXSPSA-N 490.566 4.821 30 40 JJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(C)C2=O)cc1Br 18173749 KQHSDHIDJNZOQE-WNEPPRNQSA-N 475.364 4.625 30 40 JJEB C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1Br 19848641 BTSZYUKNOWGMCR-OAQYLSRUSA-N 490.394 4.800 30 40 JJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1 21775344 UHRVBPLRYXWNNA-HSZRJFAPSA-N 460.509 4.941 30 40 JJEB C/C(=N\OCC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(OCc2ccccc2C)cc1 96298201 WWPNLUNUEXGBJD-JBASAIQMSA-N 473.573 4.790 30 40 JJEB CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 100936805 JUVCWGOWGVBILI-ZOSJIXFGSA-N 479.023 4.842 30 40 JJEB COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)c1 103990950 QXNXFKCPYBKJRF-BFLOGMOSSA-N 469.537 4.683 30 40 JJEB CN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)SC1=Nc1cccc(C(=O)O)c1 254494650 XPVWDZSLPUZSIS-CDHZYVHWSA-N 488.521 4.896 30 40 JJEB O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccccc1Br 408765029 YTHIOYPBWGKIBV-WSDLNYQXSA-N 485.250 4.931 30 40 JJEB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Br)c(OCC#N)c(OC)c3)S2)cc1 408783702 ORHBBXAOCJIQOG-CNEDASOKSA-N 474.380 4.522 30 40 JJEB COc1cccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)c1O[C@H](C)C(=O)O 409233865 IDULYNWVWVAZAG-VKQWRUKXSA-N 478.526 4.944 30 40 JJEB COc1cc(/C=C2\SC(=Nc3cc(C)cc(C)c3)NC2=O)cc(Br)c1OCC#N 409337241 RZOVKQFSBGBJTI-WQRHYEAKSA-N 472.364 4.869 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409344777 KMCDDECQANQFBP-INIZCTEOSA-N 469.998 4.648 30 40 JJEB COC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 714570 OHLANDNPCWZZEO-OAQYLSRUSA-N 466.965 4.939 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(Cl)c1 4787647 OZYPKJLMFYRROA-ZFGLAFRWSA-N 471.981 4.829 30 40 JJEB CCOC(=O)c1c(NC(=O)CSc2nc3ccc(C)cc3cc2C#N)sc(C(C)=O)c1C 6089447 PXKQOPFCLPEIRM-UHFFFAOYSA-N 467.572 4.895 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)nc1C 9185676 WEVGWETYUWHNQA-IBGZPJMESA-N 462.527 4.638 30 40 JJEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCc2c(C)noc2C)c1 9440364 SDWIYKDGVYOMJZ-UHFFFAOYSA-N 460.939 4.683 30 40 JJEB CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 9453279 DZNVPIQAWJAPDM-LRTDBIEQSA-N 461.543 4.515 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)n(Cc2ccco2)c1C 9814604 RXKYMHOXKRCIML-QHCPKHFHSA-N 474.561 4.555 30 40 JJEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)cc1 16734652 OFZKOWGYPCSSHV-AVRWGWEMSA-N 479.573 4.804 30 40 JJEB CN1CCc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)c(C#N)c(-c3ccsc3)c2C1 19852700 XNQQEFOUAKETTC-UHFFFAOYSA-N 491.667 4.822 30 40 JJEB CCOc1cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc(Br)c1O 408930694 AWEWBTFACGMLFX-LRWGFCMQSA-N 491.363 4.794 30 40 JJEB C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3C)=C(C(=O)OCC)C2=O)cc1Cl 409053226 NEMADMDGCWHNMH-ZHZULCJRSA-N 481.957 4.522 30 40 JJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 409070157 KUKTYUONIFTRFP-FOKLQQMPSA-N 457.830 4.585 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1Cl 409242246 WGCALBKVMYXGJP-RQZCQDPDSA-N 479.316 4.820 30 40 JJEB CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409299801 SAGNKJNIYRDGIS-UHFFFAOYSA-N 465.145 4.511 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)C(=O)O)c2ccccc12 409313867 DLTUUHUFTWLRSA-CQSZACIVSA-N 481.350 4.594 30 40 JJEB COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccc(OC)cc3OC)CC(=O)O4)C2=O)c(OC)c1 1081802699 OYNSLMQEBMEEJC-JVMMHGLMSA-N 488.492 4.778 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC)cc1OCC 1531283310 WMZNKSZTMKXHSN-ZVHZXABRSA-N 458.356 4.791 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccccc1F 1531326530 MRJQCPRSQQRODO-AFUMVMLFSA-N 453.315 4.924 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(Cl)cc2Cl)cc1 1413255 NQDCUEZDKVUZQG-JXFKEZNVSA-N 462.329 4.759 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OCC)c1 2772020 WTSQUMRNGPNCGH-AVRWGWEMSA-N 497.613 4.794 30 40 JJEB CCCCCOc1cc(/C=C2\S/C(=N/S(=O)(=O)c3ccccc3)N(CC)C2=O)ccc1OC 8763617 URLLOBMVQNZPDZ-WFXBMRRRSA-N 488.631 4.945 30 40 JJEB Cc1ccc(Nc2nc(N/N=C/c3ccc(Cl)cc3Cl)nc(N3CCOCC3)n2)cc1 8872818 FPXXHRGWCCSMGY-ZMOGYAJESA-N 458.353 4.513 30 40 JJEB C[C@@H]1CCC[C@H](N2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@@H]1C 9215576 GUUJHPDRNDMCKM-NTPMMSDOSA-N 466.500 4.621 30 40 JJEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc(OC)c1OC 9237688 VJMCUFWEJWKAIX-QFIPXVFZSA-N 478.574 4.618 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9243372 BBKUZDGSRUPTFI-DEOSSOPVSA-N 470.481 4.936 30 40 JJEB N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)s2)cc1 9493970 QWGVFGGAIRZBCM-UHFFFAOYSA-N 480.575 4.853 30 40 JJEB C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2cc(-c3ccccc3)sc2c1=O 9963360 NXTFXHYLTGBPEC-UHFFFAOYSA-N 464.597 4.673 30 40 JJEB COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2OC)C3=O)cc1 11869885 CRRLQODEPJAXFT-CFRMEGHHSA-N 476.481 4.599 30 40 JJEB biogenic O=C(O)c1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(F)cc3)sc2c1 13194924 RQMAXKRPJOYVLK-GOSISDBHSA-N 480.498 4.978 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2OC)cc1OC 15920254 ILGZKJIMQTYROJ-HSZRJFAPSA-N 479.554 4.595 30 40 JJEB COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(OC)c(OC)c2)C2=C(CC(C)(C)CC2=O)N3)cc1 17242762 ZZGHIZYKKBALON-QHCPKHFHSA-N 460.534 4.629 30 40 JJEB N#Cc1c(N)nc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)c(C#N)c1-c1cccs1 19852341 IGACHSMGORYFEK-UHFFFAOYSA-N 459.478 4.885 30 40 JJEB CC(C)(C)c1ccc([C@@H](CNc2oc(-c3ccccc3[N+](=O)[O-])nc2C#N)N2CCOCC2)cc1 40374088 UQBVNDIYNAWGKI-HSZRJFAPSA-N 475.549 4.904 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1 101313311 LWNRLBJTFWYYQR-NPJIAGGLSA-N 462.590 4.713 30 40 JJEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)c1 102558848 AKIOIELHENSJLE-IUKMQXEJSA-N 489.524 4.852 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 102874036 SUUSLQUEKRDVER-IUKMQXEJSA-N 498.595 4.777 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(OCC)c1OC 214899249 ODMHQSXKTINTOY-DEDYPNTBSA-N 454.504 4.967 30 40 JJEB C#CCOc1ccc(Br)cc1[C@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccc(F)cc1 408565506 CCPLCBKDAVHKBH-IBGZPJMESA-N 491.342 4.599 30 40 JJEB N#Cc1ccccc1CSc1nc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2s1 408750620 PMFFUUJIALXXKE-FJAKRLOMSA-N 461.568 4.922 30 40 JJEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OCC)c2)C(=O)NC1=S 408902042 JZRDKSYNPKZPJE-MHWRWJLKSA-N 491.396 4.784 30 40 JJEB Cc1ccc(OCC(=O)N2N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@]2(O)C(C)(C)C)cc1C 408950051 GHOKXNJZZJTWDW-KRWDZBQOSA-N 472.401 4.838 30 40 JJEB C=CCOc1ccc(/C=C2/C(=O)C(C(=O)OC)=C(C)N2c2ccc(Br)cc2)cc1 408983784 HSDMXJJNXZDEQC-ZHZULCJRSA-N 454.320 4.891 30 40 JJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC(C)=O 409281211 LVEGKWAEVIIZDK-UHFFFAOYSA-N 492.757 4.581 30 40 JJEB CN1C(=O)NC(=O)C(=C2C=C(c3ccccc3)C(C#N)(c3ccccc3)C(c3ccccc3)=C2)C1=O 1591143 GEWYZVKFCXTYSZ-UHFFFAOYSA-N 471.516 4.634 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)cc1C 2480578 NXZVBGLYTXCLMD-SANMLTNESA-N 483.568 4.799 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccccc2)nc1C 9160683 AHNIQECDAJRIDH-FQEVSTJZSA-N 492.553 4.808 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc(OC)c3OC)sc2c1 9174785 PEWHTHMPLCWWDI-HXUWFJFHSA-N 492.509 4.698 30 40 JJEB CCCC[C@H]1S/C(=N/N=C/c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O 9380010 PTTVGUDRVWHQJS-FTTRISJGSA-N 455.580 4.737 30 40 JJEB CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1O 9762401 BEQQSKJCJFDMOE-ZPDQPEGFSA-N 456.926 4.675 30 40 JJEB O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc(-c3ccc(Br)cc3)nc3c2CCCC3)c1 13563130 MLHLITRHAOJKSG-FSJBWODESA-N 468.311 4.845 30 40 JJEB COc1cc(/C=N/NC(N)=S)cc(Br)c1OCCOc1cc(C)ccc1C(C)C 13899430 UBWHESPPSPUYGW-WYMPLXKRSA-N 480.428 4.514 30 40 JJEB CCc1cc(C(=O)OC)c(NC(=O)[C@@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)s1 14361029 OXLQNTVEGQTYCQ-LYEHZDMLSA-N 479.583 4.872 30 40 JJEB COc1cc(Br)c(Br)c(/C=N/c2ccc(CN3CCOCC3)cc2)c1O 16194675 HGPOUVBJUVZBCT-SSDVNMTOSA-N 484.188 4.509 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nnc(C(C)C)s2)ccc1O 16750853 SZVIHHHEKZCVJU-LJQANCHMSA-N 483.521 4.688 30 40 JJEB Cc1cc(O)c(CN2CCN(C)CC2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 20647197 ZLCBMNOKJIMTKE-MTJSOVHGSA-N 483.362 4.573 30 40 JJEB CCOc1cccc(N2C(=O)C[C@@H](S/C(=N\c3cc(Cl)cc(Cl)c3)NC)C2=O)c1 100567316 ICWGYBIYGKSFIB-QGZVFWFLSA-N 452.363 4.664 30 40 JJEB N#C/N=C(\Nc1ccccc1Cl)S[C@@H]1CC(=O)N(c2c(Cl)cccc2Cl)C1=O 113563836 RZXGYFLFTDNXTC-CQSZACIVSA-N 453.738 4.961 30 40 JJEB CCCOc1c(Br)cc(/C=N\Nc2nc(C)cc(COC)c2C#N)cc1OCC 409004745 BRTSHGORAQCTIS-MSXFZWOLSA-N 461.360 4.804 30 40 JJEB COC(=O)COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1Cl 409293313 KAMNOYOWZVZHNX-UHFFFAOYSA-N 487.899 4.897 30 40 JJEB CC(=O)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl 409297460 LECUZSJIHZIEQK-UHFFFAOYSA-N 469.122 4.582 30 40 JJEB C=CCOc1c(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cccc1OC 1531269292 VZVGOPLNURCHJR-ZVHZXABRSA-N 456.340 4.567 30 40 JJEB COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 626696 DIWICMDQVUBUGX-QHCPKHFHSA-N 469.578 4.802 30 40 JJEB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 1386756 COVIEYRRXPUUBC-HBMCJLEFSA-N 498.457 4.703 30 40 JJEB COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O 1456558 KGCPYAORQSQENU-WAIKUNEKSA-N 453.560 4.776 30 40 JJEB C=CCn1c(SCC(=O)c2ccc(NC(C)=O)cc2)nnc1-c1ccc(Br)cc1 8919516 YSRRLEDJDMYXPC-UHFFFAOYSA-N 471.380 4.827 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 9123306 KWCCBMCMIKPWAG-IBGZPJMESA-N 450.318 4.617 30 40 JJEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9411321 FDRDEQXLMJQNBU-DEOSSOPVSA-N 487.512 4.803 30 40 JJEB COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(Cc5ccccc5)c4ncn3n2)cc1OC 13608601 VYLQJNGQLOBCAL-MNBJERMJSA-N 484.560 4.702 30 40 JJEB CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 16740926 JUVCWGOWGVBILI-NNPZHPHLSA-N 479.023 4.842 30 40 JJEB CCOC1(OCC)[C@@H](/C=C/c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OCC)OCC 19944893 MGSIIHRFMAUAKD-QKTRXYFASA-N 499.629 4.604 30 40 JJEB Cc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)cc1Cl 20234720 OBWBBNPMMONFLT-UHFFFAOYSA-N 453.951 4.549 30 40 JJEB COc1ccc(C(=O)C2=CN(c3ccc(C)c(F)c3)c3cc(F)ccc3S2(=O)=O)cc1OC 32984520 JIPOYDCAYDWITB-UHFFFAOYSA-N 471.481 4.940 30 40 JJEB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2sc(Nc3ccccc3)nc2Cl)C1=O 33045801 PNIWVBZTKCCPIX-ZPBGBCLFSA-N 491.907 4.943 30 40 JJEB C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Br)cc1)c1ccccc1 33590781 XHHOARZKOPQIIZ-UJXSPMJHSA-N 475.346 4.982 30 40 JJEB CCOc1ccc(/N=C(\O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)c([N+](=O)[O-])c1 97944152 MJJPUJKEMHNDHH-CYBMUJFWSA-N 456.217 4.776 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 100339804 JYERSMPVHFFJDZ-LBSMFZKBSA-N 455.945 4.730 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 107907299 KHAXMJVUHDIHCM-QHCPKHFHSA-N 493.633 4.639 30 40 JJEB C=CCN1C(=O)/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)SC1=S 113833802 WJKOIYSGUBTVHV-DEDYPNTBSA-N 456.545 4.960 30 40 JJEB Cc1ccccc1OCC(=O)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408950244 GRSZIGAEXKSMSC-SFHVURJKSA-N 478.364 4.532 30 40 JJEB CCOCCN1C(=O)/C(=C/c2cccn2-c2cccc(C(=O)O)c2)SC1=Nc1ccccc1 409108533 WOPUNLIOQUPDPY-IYAWTGHFSA-N 461.543 4.816 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc(OC)c1OC 409164881 PDDMHAWPMXZIFJ-BKUYFWCQSA-N 466.559 4.724 30 40 JJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@H](C)C(=O)O 409292412 GSRUPXVTLRWVAD-GFCCVEGCSA-N 492.757 4.670 30 40 JJEB C=CCOc1cc(N(C)C)ccc1C=Nn1c(CCC)nc2ccc(Br)cc2c1=O 409309299 FFMGDQXSHMOVPY-UHFFFAOYSA-N 469.383 4.625 30 40 JJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1cccc2ccccc12 409357523 QPUFVIPAJYVXSK-UHFFFAOYSA-N 451.482 4.725 30 40 JJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 676367 WSPJNHGSWWICHJ-QHCPKHFHSA-N 461.518 4.846 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 4763217 OVJPPXCLWMJCQJ-DQXHVOOISA-N 495.616 4.964 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 9357827 YUUKQCYYDKDPJD-HHHXNRCGSA-N 497.547 4.844 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccnc1 9507368 HIGUGKIZLICXFD-RUZDIDTESA-N 472.541 4.584 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1coc2ccc(Cl)cc2c1=O 9763733 NCEFKNDXPJLFPE-PECPSLTQSA-N 464.905 4.677 30 40 JJEB C=CCN(C(=O)[C@@H](CCSC)NC(=O)c1ccccc1)c1nc(-c2ccccc2)cs1 10027229 DSHSOUWFDUMNEN-HXUWFJFHSA-N 451.617 4.881 30 40 JJEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc(C)ccc1OC 14133445 UGXGIYVUQKHEIH-UHFFFAOYSA-N 452.580 4.708 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccn3)c2c1 15920446 CHHAYUVBXLGYKW-XMMPIXPASA-N 471.488 4.532 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)c(Cl)c1 17045252 ZKMBHFUXQYIMCW-FQEVSTJZSA-N 464.345 4.925 30 40 JJEB C=CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1ccccc1OC 20274982 WNEBVSUYZUACSG-UHFFFAOYSA-N 452.624 4.962 30 40 JJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(F)cc1 20391180 VZAIZYYHPVRWKM-SANMLTNESA-N 488.559 4.935 30 40 JJEB CCOc1ccc(/C=N\NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1OCC 31669897 ISBXJIUHSYHPBB-FBHDLOMBSA-N 451.759 4.757 30 40 JJEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)c1 32622864 LMXNYHYWURXSCP-JOCHJYFZSA-N 452.938 4.508 30 40 JJEB CCc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCCO4)c3ccc(F)cc3S2(=O)=O)cc1 32950865 LHKVJXKVYVDKAK-UHFFFAOYSA-N 465.502 4.809 30 40 JJEB Cc1ccc(/N=C2\S/C(=C\c3ccccc3OCC(N)=O)C(=O)N2c2ccc(C)cc2)cc1 33627971 FFZWTJGAJGYKSO-YPRVEJFFSA-N 457.555 4.976 30 40 JJEB COc1ccccc1NC(=O)COc1ccc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1 33684483 PADSVZNIFBIVIQ-UHFFFAOYSA-N 486.568 4.756 30 40 JJEB C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 33747527 XDTDQRAECGWWCF-QHCPKHFHSA-N 478.618 4.883 30 40 JJEB Cc1c(-[n+]2c(-c3ccccc3)csc2N(C)/N=C\c2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C 65090457 GXYAONHEYRZKBO-UHFFFAOYSA-O 496.616 4.666 30 40 JJEB CCCCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(C)cc2)n(C)c1=O 97954444 ZYDCSWUOGYPQOY-FQEVSTJZSA-N 451.615 4.744 30 40 JJEB COc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 100345979 IDJFWIOPHISXSU-WCLOKENTSA-N 457.482 4.592 30 40 JJEB Cc1ccc(S(=O)(=O)OC[C@]2(C)[C@H]3C=C[C@@H](C3)[C@@]2(C)COS(=O)(=O)c2ccc(C)cc2)cc1 104125520 QZLDWOSYVWZDCX-KXTAGPOFSA-N 490.643 4.633 30 40 JJEB CO[C@H]1C[C@H]2/C=C(C)\C=C/C=C/C(=O)N[C@@H](c3ccccc3)C/C=C\CC[C@@H](O)CC(=O)C2=C1O 104223289 PLQKHNPZPRTISL-ACZAJMOISA-N 477.601 4.810 30 40 JJEB O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1cc(I)ccc1O 408721233 FQPOHPVAJRJEPA-RIYZIHGNSA-N 456.692 4.542 30 40 JJEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc([N+](=O)[O-])c1O 408776375 NYUGLFQVMYAMSM-WGARJPEWSA-N 465.531 4.930 30 40 JJEB C#CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Br 408880343 HKYTYCHFFHRIGJ-OAQYLSRUSA-N 478.342 4.593 30 40 JJEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)ccc1OCC(=O)O 408914269 UGTFCTOUIXPCPZ-HDNVYYCLSA-N 454.548 4.727 30 40 JJEB C#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccc(F)cc2)C1=O 409054622 UNIHMPASVNBPNN-UYRXBGFRSA-N 476.323 4.716 30 40 JJEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2 409283717 SRJZZSFSFBLUNT-UHFFFAOYSA-N 482.374 4.601 30 40 JJEB COc1ccc(/N=C2/Sc3nc4c(C)c(C)ccc4cc3CN2CCN2CCOCC2)c(OC)c1 1339852 VMFYGHVZRNLKFV-BYYHNAKLSA-N 492.645 4.796 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1OC 1451126 KGFCJXOHXSUYIN-HXUWFJFHSA-N 499.317 4.546 30 40 JJEB Cc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1 2407899 YJOZXKFYIOZSTF-RWPZCVJISA-N 469.570 4.807 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2792835 RVQBDHQEBDXGSM-HXOBKFHXSA-N 482.558 4.598 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2806060 UXJMVWSNCRUMAR-ZHRRBRCNSA-N 452.532 4.971 30 40 JJEB COc1cc(Cl)ccc1NC(=O)COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1OC 3438167 MASAMUPFJBIURE-VULFUBBASA-N 498.992 4.695 30 40 JJEB CCOc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1OC 6601823 SJFGMPAHWLIDKV-WGOQTCKBSA-N 465.533 4.598 30 40 JJEB CC(C)CNC(=O)c1c(N)n(/N=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 8836175 OFMOVYGZQNMZNO-LUOAPIJWSA-N 455.349 4.742 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 8857981 YSHZJKZADZAFIT-QHCPKHFHSA-N 473.485 4.557 30 40 JJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(c4nnc(C)s4)[C@@H]3c3cccnc3)cc2)c1 9243209 XMFWIQTXTXNLIW-HSZRJFAPSA-N 498.564 4.912 30 40 JJEB CCOC(=O)C1=NN(c2ccccc2OC)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 9309407 CIQZYYMPEIBFQU-QHCPKHFHSA-N 469.588 4.810 30 40 JJEB Cc1ccccc1C(=O)/C(=C\Nc1cc(Cl)ccc1C(=O)O)c1nnnn1-c1ccccc1 16362550 QNJIYFQVWHDKQK-XSFVSMFZSA-N 459.893 4.658 30 40 JJEB CC(=O)c1cc(C#N)c(SCC(=O)N2CCc3sccc3[C@H]2c2cccs2)nc1C 24788115 XHALQANCWWIVHJ-NRFANRHFSA-N 453.614 4.854 30 40 JJEB C=CCOc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)cc1 26119233 IKPKWZIOZPKEQV-UHFFFAOYSA-N 460.621 4.646 30 40 JJEB O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1 102495596 FGOZJTXOJRXJDF-FPUHYBSFSA-N 476.754 4.703 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@@H]3c3cccnc3)ccc2O1 102676781 OUPWHYWHRRZCOI-WKHTWXOLSA-N 487.512 4.780 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C 102873564 XUGLOHGYJRKCBE-MRJHHRETSA-N 477.388 4.684 30 40 JJEB COc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2)cc1 137612650 GRHRDDLVMYFUJB-KMDXXIMOSA-N 485.565 4.558 30 40 JJEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(OC)c1 408576497 UWYWKKZPVHGUKP-UHFFFAOYSA-N 457.482 4.574 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCc1ccc(F)cc1 408694907 NUEBVTSLXZFUPG-HZHRSRAPSA-N 492.547 4.936 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Br 408792115 IBKNZEMOXTUFNC-IBGZPJMESA-N 454.320 4.589 30 40 JJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 408913478 VCCSAVMWOKTSIE-MYKKPKGFSA-N 471.857 4.975 30 40 JJEB C#CCOc1cc(Br)c(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 409103503 BYQWDCNLMXXARL-RQZCQDPDSA-N 475.726 4.611 30 40 JJEB C#CCOc1c(Br)cc(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409139748 DTCPYEHNWQPESP-KRWDZBQOSA-N 480.767 4.934 30 40 JJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)CC 409279209 GYRJXLJFJWWFHX-CQSZACIVSA-N 458.356 4.926 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OC(C)C 409284041 KLPNBYPMQJCIGR-UHFFFAOYSA-N 479.172 4.899 30 40 JJEB N#CCOc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409289499 NDMOKABVCGGDNH-UHFFFAOYSA-N 465.897 4.790 30 40 JJEB COC(=O)[C@@H](C)n1c(C)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 409404881 RGRJRVPDFHDRFV-LJQANCHMSA-N 464.525 4.943 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn([C@H](C)C(=O)O)c2ccccc12 1531317748 QMPLGBADKMIVEH-PBEVGHANSA-N 495.377 4.984 30 40 JJEB CC(C)(C)c1ccc(S(=O)(=O)/N=C2\SCCN2S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1 721917 RTOHDXOKVZGAEI-FLFQWRMESA-N 494.704 4.764 30 40 JJEB Cc1ccc(C)c(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)c1 2426117 GKWYIQSPYUOCBD-SANMLTNESA-N 497.624 4.612 30 40 JJEB COc1ccc2c(CCN/C(=N/C(=O)c3ccccc3Cl)Nc3nc(C)cc(C)n3)c[nH]c2c1 8758425 SMZJXOWGGDOVPG-UHFFFAOYSA-N 476.968 4.677 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 9046400 LDUOCSMIRFMXJJ-MOBKVPTQSA-N 456.970 4.502 30 40 JJEB COc1ccc(Cl)cc1-n1c(SCC(=O)N(C)CCC#N)nnc1-c1cccc(Cl)c1 9120184 RTDHPFIOHBLSRH-UHFFFAOYSA-N 476.389 4.714 30 40 JJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(OCc3ccccc3)cc2)no1 9292807 VFPILFNFYRFRGK-HSZRJFAPSA-N 456.454 4.938 30 40 JJEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 9580507 FICFNIIUBYZIHO-UHFFFAOYSA-N 494.429 4.885 30 40 JJEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1NCc1ccccc1 12421292 RJQJWXNMBVYBHH-UHFFFAOYSA-N 470.554 4.572 30 40 JJEB C=CCn1c(SCC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)nc2sc(C)c(C)c2c1=O 12749153 PLSDAEHXEVLHOX-JOCHJYFZSA-N 499.658 4.638 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)nnc1-c1ccoc1C 14016431 XKDUIOWPGSNTOI-UHFFFAOYSA-N 482.547 4.795 30 40 JJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)c2C#N)C1 14271549 TXHORONXKCIQFY-AWEZNQCLSA-N 455.605 4.669 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)OC)cc1 15227510 QYVLVDOQHQWPMQ-SLHJDRLVSA-N 490.335 4.768 30 40 JJEB CCOC(=O)C1=C(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)S[C@@H]2CCCC[C@H]12 16682569 QBNLIJGSCPBYPA-HBBRPIMGSA-N 455.330 4.562 30 40 JJEB COc1ccc(CN/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)cc1OC 20196213 UVQOSOKGUJZVRX-AFUMVMLFSA-N 489.357 4.840 30 40 JJEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@@]21C 85907075 LCQSFBJILFXLLD-FIEDGHOHSA-N 465.638 4.784 30 40 JJEB C=CCn1c(-c2ccc(OC(=O)c3ccccc3)cc2)cs/c1=N/S(=O)(=O)c1ccccc1 100894521 ANYYXBFCHWVCAT-OCEACIFDSA-N 476.579 4.911 30 40 JJEB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(Cc2ccccc2C#N)c2ccccc12 408819679 RDJUKAPNWKAJOB-UHFFFAOYSA-N 483.568 4.922 30 40 JJEB COc1ccc(C)cc1/N=C/c1ccc(CNC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)o1 408869188 ROKANRRVZSSMON-OPEKNORGSA-N 460.317 4.909 30 40 JJEB C=CCOc1c(OC)cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC 409317724 RMQYNROPPCPXDL-UHFFFAOYSA-N 486.366 4.576 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409366448 RYGXZNKYGGGHHH-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB CCOc1ccc(/C=N/n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)cc1 2356715 ZBFGSPUFFWBXEG-LQKURTRISA-N 456.550 4.510 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3cc(Cl)cc(Cl)c3)nnc12 3292063 ZMMPDHVRSQLFJM-GFCCVEGCSA-N 474.373 4.656 30 40 JJEB CCOC(=O)COc1c(Br)cc(/C=N/NCc2ccccc2Cl)cc1OCC 8811956 ODOYWKPMPPSNPN-FOKLQQMPSA-N 469.763 4.567 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 9339537 DYFIKIWRYWYEKT-HXUWFJFHSA-N 462.483 4.689 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1Cl 9362767 DUNCYKVMEYPBMS-IBGZPJMESA-N 450.318 4.535 30 40 JJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)N2CCN(CCC)CC2)ccc1Cl 13128537 NNAUXEHVAJCWBW-UHFFFAOYSA-N 496.460 4.543 30 40 JJEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C/c2cc(OC)c(OC)c(OC)c2)C1=O 14008876 QGQMNBDPQUEZGA-LDADJPATSA-N 475.950 4.909 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1 16737360 HWUVSIXRVSSMSU-DEOSSOPVSA-N 477.513 4.864 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(F)cc1 20569633 MUWPSNOHIWEFDT-GNOCETLISA-N 469.553 4.705 30 40 JJEB N#Cc1c(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2c1CCCC2 22038137 YCALTYOUXRHFFQ-UHFFFAOYSA-N 470.642 4.844 30 40 JJEB COc1ccc(N/N=C2/C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2C)cc1 100005932 QZUJNEOJOIVRPE-HKOYGPOVSA-N 470.352 4.772 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1 101313851 KOZYQQOWBXXRPZ-XCSSDTEYSA-N 482.536 4.592 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccs3)cc2)c1 102727618 ZWLWLMSFLSNRHS-SBXHHDGASA-N 476.598 4.619 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cccc(OS(=O)(=O)c4ccc(C)cc4)c3)S2)cc1 408529211 GKJDRTMIMJWBAS-JCMHNJIXSA-N 464.568 4.963 30 40 JJEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c(C)n1-c1ccc(Cl)c(Cl)c1 408588110 HVWFPMJTNBAJSV-MWAZYJMDSA-N 454.357 4.788 30 40 JJEB COc1cc(I)c(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc1OC 408978808 KJMKFKQXOZJXBN-UHFFFAOYSA-N 471.298 4.800 30 40 JJEB COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OCC(=O)O)c2)C2=C1CC(C)(C)CC2=O 409070957 HPJRTKIUIQOYAF-UHFFFAOYSA-N 495.616 4.872 30 40 JJEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(I)c1OC 409092450 YIWIUGJSPCLQBJ-GZIVZEMBSA-N 465.213 4.558 30 40 JJEB C=C(C)Cn1c(SCC(=O)N(CC)CC)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2247822 IJYCXMCJWGTTSA-UHFFFAOYSA-N 451.636 4.815 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(OC)cc1 4786802 RFZBILBBJYWSJO-IGUJJWBZSA-N 481.589 4.574 30 40 JJEB Cc1cccc(C(=O)Oc2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)c1 8872277 ZEHVIMLUAKGUGD-ZTKZIYFRSA-N 499.619 4.826 30 40 JJEB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1 9204933 DCKOGIUVXOJYJO-UHFFFAOYSA-N 470.602 4.953 30 40 JJEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 9272997 DCMUZGKCDJJKJH-QFIPXVFZSA-N 491.887 4.990 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C 9379713 RKOOSLFNZZVIFJ-QHCPKHFHSA-N 482.533 4.697 30 40 JJEB O=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 12376327 UUYYUTWKNLIABH-RPHWMWBOSA-N 491.544 4.727 30 40 JJEB O=C(/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21)c1ccc(Cl)cc1 13305359 BCTKDUQZTOOZEX-LYBHJNIJSA-N 473.701 4.987 30 40 JJEB O=C(C[N+]1=C2SC=C(c3ccc(Br)cc3)N2CC1)c1ccc(Br)cc1 16946572 ZKJQMRGEVUQYLF-UHFFFAOYSA-N 479.217 4.824 30 40 JJEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)ccc1OCC(C)C 17123660 WARZSJQACXQIKA-XMMPIXPASA-N 450.579 4.560 30 40 JJEB biogenic COc1cc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1OC 18172879 JNRDIJHVEKOUNE-RUZDIDTESA-N 450.535 4.875 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1ccc(C)cc1 32579373 VBWREZKQFFRSMK-UHFFFAOYSA-N 451.577 4.789 30 40 JJEB Cc1ccccc1OCc1nc(C#N)c(NC[C@@H](c2ccc(Cl)cc2)N2CCOCC2)o1 35671840 WEOXGHBLAXIXOL-NRFANRHFSA-N 452.942 4.573 30 40 JJEB CCc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1 100159649 BCALKRCMDLQBEO-FOCLMDBBSA-N 458.543 4.802 30 40 JJEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CCC(=O)O)C(=O)O)C2=O)cc1 101196440 GEFOEWLASDVSFU-SWVCQTRFSA-N 479.620 4.945 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3cccc(Br)c3)ccc2O1 102663321 IVGDWVSRCNBLLD-LNMXKIQISA-N 497.370 4.855 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1 226661974 OWAYPNQIKOPQFI-HHHRNHLTSA-N 467.352 4.959 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OC)c(Cl)c2)C1=O 409059758 XLBWPSVARMHDMZ-PDGQHHTCSA-N 457.935 4.519 30 40 JJEB Cc1cc(/N=C\c2cc(Br)cc([N+](=O)[O-])c2O)ccc1I 409099031 RQYJQDXDWQPNEI-IDUWFGFVSA-N 461.053 4.727 30 40 JJEB C#CCOc1c(Br)cc(C[C@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409139750 DTCPYEHNWQPESP-QGZVFWFLSA-N 480.767 4.934 30 40 JJEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1O[C@@H](C)C(=O)O 409288830 JKSAWUOUVOSMAS-INIZCTEOSA-N 483.480 4.552 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409343069 HYWHAFKQXATIQS-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCc2cccc3ccccc23)c1 409352373 YOKMXAPPJBEDKC-UHFFFAOYSA-N 464.525 4.783 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)N[C@@H](C)c1ccccc1 409353795 RRMODWGVOXVEDQ-IBGZPJMESA-N 466.607 4.720 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Br)cc2)c(Cl)c1 409401779 CCSSPRCDCRWKFZ-SNHGZMDHSA-N 485.765 4.823 30 40 JJEB O=C1C[C@@H](c2ccc3c(c2)OCO3)[C@H](n2cncn2)C(O)=C1Cc1c(Cl)cccc1Cl 8855360 SDPMZDFPLJXIKV-ZSEKCTLFSA-N 458.301 4.666 30 40 JJEB N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCC(=O)c1ccc2c(c1)OCO2 9419803 GMSDJPJMINJHPR-UHFFFAOYSA-N 476.457 4.968 30 40 JJEB N#Cc1c(NC(=O)COC(=O)Cc2cn3ccsc3n2)oc(-c2ccccc2)c1-c1ccccc1 9540102 JJYYWNPOINZBQD-UHFFFAOYSA-N 482.521 4.919 30 40 JJEB CCOc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2/N=C(\C)c2cccnc2)cc1 12311729 LCOKBRFOFOKZNK-PBSUTDSZSA-N 485.569 4.846 30 40 JJEB CCOC(=O)c1c2c(n(-c3ccccc3)c1N)OC(=N)[C@@H](C#N)[C@H]2c1ccc(Br)cc1 12600735 AIJUYGIGGBWQQW-DLBZAZTESA-N 479.334 4.640 30 40 JJEB C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccc(C#N)cc1 12614034 QRDVFXPQVNNBHU-ZVHZXABRSA-N 469.910 4.757 30 40 JJEB O=[N+]([O-])c1ccc([C@@H]2CCCC/C2=N/OS(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 12958162 COVQFBHARFDKHN-IENXAOORSA-N 453.860 4.576 30 40 JJEB C#CCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)ccc1OC 15082278 IDXNOEWSNHNYQS-INIZCTEOSA-N 451.475 4.747 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20228925 WSAHJKSMBZSAEN-RUZDIDTESA-N 478.589 4.570 30 40 JJEB CCCOC(=O)c1cc(/N=C/c2cc(Br)cc(Cl)c2O)ccc1N1CCOCC1 98087271 SCGCAGYHOCMXFL-ZMOGYAJESA-N 481.774 4.962 30 40 JJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 101293965 MKYDGDWKVOMKQZ-ZHHPLPSFSA-N 468.981 4.668 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 101313679 QEDRSPWFUBFUGV-CBLITQMPSA-N 474.538 4.658 30 40 JJEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccco2)C(=O)C(=O)N1c1nc2ccc(F)cc2s1 102516661 YQJUNFMUVIMZAQ-LFVOPCPISA-N 450.447 4.663 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)ccc1OCc1cccc2ccccc12 103540159 SKWAJJJRSIJPEX-XVIFVRJRSA-N 466.537 4.959 30 40 JJEB Cc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2C)cc1Br 251155636 HMTCPGIHOSABPW-IURKVYRISA-N 478.390 4.552 30 40 JJEB COC(=O)c1cccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)c2C)c1 408797619 SHPTYPLBDMNYET-ZPHFMMIUSA-N 489.553 4.813 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 408798137 UVWKKZIOWFNRKR-QFIPXVFZSA-N 456.454 4.905 30 40 JJEB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1ccccc1C#N 408811549 MNQVFEZTWFAAQU-OCKHKDLRSA-N 473.348 4.965 30 40 JJEB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(Br)cc3)o2)cc1C 408877369 VKCZGRYWEWYJKA-WYMPLXKRSA-N 454.324 4.664 30 40 JJEB Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=C2\C(=O)ON=C2c2ccccc2)cc1 409092682 VPQBQLJVUZIOKE-ZHZULCJRSA-N 498.354 4.870 30 40 JJEB C=CCOc1cc(Br)c(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409238979 XYPGQPHJHQEAKP-CXUHLZMHSA-N 463.715 4.773 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc(Cl)c1 409328837 BKCIFHMBDCMMFT-UHFFFAOYSA-N 458.971 4.744 30 40 JJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1C 4009382 UBWMJXNHHSQMBL-AREMUKBSSA-N 486.572 4.992 30 40 JJEB CCOc1ccccc1[C@H]1C(C(=O)OC2CCCCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 4765792 NONKJJDOEACDMI-XPEQFSOGSA-N 495.616 4.964 30 40 JJEB C=CCc1ccccc1OCCOc1cccc(/C=C2/C(=N)N3N=C(CC)SC3=NC2=O)c1 8817124 HSFQDMXPOUMAGT-TUZMOLJKSA-N 460.559 4.902 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)cc1Cl 8827361 NHSGQEZPGRNISL-HSZRJFAPSA-N 479.964 4.912 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccnc3)sc2c1 9292911 PKQBBHZXSOHLCU-PSLXWICFSA-N 499.548 4.806 30 40 JJEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 9353758 UQEVKFHPVRNJIT-BVZFJXPGSA-N 462.590 4.663 30 40 JJEB C=CCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1ccc(F)cc1 9491920 FQUBIYNISLHEPQ-UHFFFAOYSA-N 450.583 4.844 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)c1cc(C)n(CCOC)c1C 9539958 RYDIMRNECVBQIG-UHFFFAOYSA-N 468.623 4.645 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(O)cc3)c2c1 15920380 LPJMIQMDFSWIFC-HSZRJFAPSA-N 474.538 4.765 30 40 JJEB COc1ccc(Cl)cc1NC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N 20079699 PXONKSGIXVGHEU-UHFFFAOYSA-N 455.952 4.528 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2F)c(C)c1 24080925 CXLFSXXBBAPKMK-DEOSSOPVSA-N 468.569 4.843 30 40 JJEB CCN1C(=O)/C(=C/N/N=C/c2c(Cl)cc(Cl)cc2Cl)c2ccc(C3=NNC(=O)CC3)cc21 100192199 ZDCHSKDVZBLTQM-XKCCEYGXSA-N 490.778 4.592 30 40 JJEB COc1ccc(CC/N=C2/C=C(NCCc3ccc(OC)c(OC)c3)c3ccccc32)cc1OC 100470349 ZNSLZVOAHFJCME-GDWJVWIDSA-N 472.585 4.940 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 102516381 FSKDYTCBPWHDRV-NXLSWJSLSA-N 459.498 4.729 30 40 JJEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1 102574860 KWKVYHGZLWFVSE-MRJHHRETSA-N 476.554 4.838 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1 102928776 ADJSVBAHHVTZSD-NKHPTUSLSA-N 492.616 4.562 30 40 JJEB CSc1ccccc1/N=C1\C(=O)N(CN2CCN(c3ccc(F)cc3)CC2)c2ccccc21 104427920 PPNOTDKTINSWEE-FVDSYPCUSA-N 460.578 4.795 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2cccc(Br)c2)c1 408702676 OENCOLRMNLRLMI-NRFANRHFSA-N 488.378 4.851 30 40 JJEB COc1ccc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)cc1I 408723763 KONGSMRUNPMZHH-LICLKQGHSA-N 464.328 4.808 30 40 JJEB C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(I)c(C)c3)c2C)C(=O)N1C 408771909 JANWNXDTOUVQSS-HDRGVUIASA-N 465.360 4.539 30 40 JJEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccc([N+](=O)[O-])cc1 409029682 AFJYFGMCUTWSMU-WMDMUMDLSA-N 469.313 4.896 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1OC 409055015 XGDZTANGBNJIQJ-UYRXBGFRSA-N 461.898 4.615 30 40 JJEB O=C(O)COc1ccc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409282028 FWTYFRHHHQCOHZ-UHFFFAOYSA-N 473.872 4.809 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1OC 409313993 RHUQCFAOPUYCAV-CYBMUJFWSA-N 474.355 4.581 30 40 JJEB COc1cc(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OC 409403927 NRCZKSSXWGXBRA-UHFFFAOYSA-N 464.319 4.725 30 40 JJEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC#N 1531382804 MXQXJSDGOHDITH-RDRPBHBLSA-N 450.498 4.585 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1 678767 WBXDQYFJRZCORR-BVZFJXPGSA-N 465.521 4.768 30 40 JJEB COCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(Cl)c(Cl)c1 2400763 WIOCKKYLGRPWNJ-UVHMKAGCSA-N 495.370 4.828 30 40 JJEB CCCCCCCCNC(=O)[C@@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21 8440591 SXPWDRWOCRTUDU-NBTNLBJRSA-N 465.631 4.708 30 40 JJEB Cc1cccc(-n2c(=O)/c(=C\c3ccc(Cl)c(Cl)c3)s/c2=C(/C#N)C(=O)c2ccccc2)c1 12653177 MDMLTBAECZBXEO-DAXWHCQLSA-N 491.399 4.900 30 40 JJEB C=CCn1c(S[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1[C@@H]1COc2ccccc2O1 13117384 QGOUDZIQDOYRGU-YOEHRIQHSA-N 481.603 4.745 30 40 JJEB Cc1cccn2c(=O)c(/C=N/Nc3ccc(C(=O)O)cc3)c(Sc3nc4ccccc4s3)nc12 13304887 AYYUOJUTSINRMZ-DHRITJCHSA-N 487.566 4.908 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 20266159 VKAOITIWFDFVDX-PXLXIMEGSA-N 469.994 4.721 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccc(F)cc2)cc1OC 22746226 ZHMWYHGUKLIZHR-SPLOXXLWSA-N 488.441 4.869 30 40 JJEB Cc1ccccc1/N=C1/NC(=O)/C(=C/c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)S1 59302044 UVRZTMXFIAHXPD-MTJSOVHGSA-N 475.526 4.691 30 40 JJEB CCOc1cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc(Br)c1OC 59484480 KIIOMDGZIFYELD-WYMPLXKRSA-N 453.292 4.640 30 40 JJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1 102168930 QMQCPFGJVMEADE-IUKMQXEJSA-N 464.606 4.712 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 103854556 MZYUEFSJTCCOII-NXLSWJSLSA-N 487.508 4.507 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc(OC)c1O 409225055 OEBLHDOMVMPIFI-NVMNQCDNSA-N 476.913 4.597 30 40 JJEB C=CCc1ccccc1OCCOc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1OC 8744059 AFFULCZSVHUZOD-NLRVBDNBSA-N 484.577 4.652 30 40 JJEB CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O 9260806 YTZTYIPHXMFIGV-VXLYETTFSA-N 469.588 4.506 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 9313274 YLGFCMJGGRHKHT-WXTAPIANSA-N 468.553 4.855 30 40 JJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc(O)cc1)c1c([nH]n(-c3ccccc3)c1=O)N2 18197077 IRULCXRLVANXRA-AOMKIAJQSA-N 455.539 4.891 30 40 JJEB Cc1ccc(CN2CCN(/N=C/c3cc(Br)cc(Br)c3O)CC2)c(C)c1 20130120 DOEKYFOIVSMARJ-FSJBWODESA-N 481.232 4.686 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(CC)CC)cc1 20219858 GECRYMPMSGTSAB-XMMPIXPASA-N 492.572 4.760 30 40 JJEB N#CCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 32810319 HZMLMAJETHSECS-UHFFFAOYSA-N 488.396 4.889 30 40 JJEB CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Br)ccc3N12 33822042 FEODITZITUFLNP-HSGJQSDISA-N 496.380 4.566 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1OC 102862154 ZNLCJCZCLXFBBP-TVXPFAQOSA-N 485.536 4.649 30 40 JJEB C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OCc1ccc(F)cc1 197603774 QFIVKSFBWIFKKK-IWIPYMOSSA-N 472.541 4.912 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OC 408779134 AFLKEQMMYNTHPW-NTEUORMPSA-N 480.826 4.599 30 40 JJEB CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(C)cc2)NC1=O 408963019 XIJOTFRAQDCKJR-WOJGMQOQSA-N 475.364 4.591 30 40 JJEB COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O 409032600 JJLBKMXPPKIOJK-UHFFFAOYSA-N 454.523 4.624 30 40 JJEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(I)c1OCC(=O)O 409202424 QLICIYYKXLTDDJ-ZVBGSRNCSA-N 473.694 4.866 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409355855 DYKGHWVQMRQFAN-NRFANRHFSA-N 484.025 4.975 30 40 JJEB N#Cc1c(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccco4)[C@@H]3C2=O)sc2c1CCCC2 8741679 PEKOAXRGSBGSSR-HBMCJLEFSA-N 479.945 4.796 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC 9184915 PVFUSDYPJMOGID-KRWDZBQOSA-N 456.545 4.622 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 9354296 XTOBCWPYTYPXTI-SSOJOUAXSA-N 455.510 4.797 30 40 JJEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)NCc1cccs1 9794065 SCAOPFYSNDDSDS-UHFFFAOYSA-N 456.637 4.945 30 40 JJEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCc1ccccc1Cl 12421072 LYISBEFZOWNJDV-UHFFFAOYSA-N 456.955 4.653 30 40 JJEB Cc1ccc(Nc2nc(N/N=C/c3ccccc3Cl)nc(N3CCOCC3)n2)cc1Cl 13477981 BNDIUYDEYCMFTD-ZMOGYAJESA-N 458.353 4.513 30 40 JJEB C=CCN1C(=O)/C(=C\c2cc(Br)c(OCC)c(Br)c2)SC1=S 15011922 HSAVZVJDBXNEEQ-XYOKQWHBSA-N 463.216 4.998 30 40 JJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 24146894 YUERTUWTBISSGH-BCHFMIIMSA-N 492.616 4.719 30 40 JJEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl 38756868 CKNHLVVLBGGVAK-UHFFFAOYSA-N 483.977 4.617 30 40 JJEB COc1cc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2nccs2)cc(OC)c1OC 102706098 DQTZZSDZMMGKAM-NHFXJNLRSA-N 492.509 4.541 30 40 JJEB Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)c1 216033425 LGKPOTHMTXOIJI-UHFFFAOYSA-N 454.577 4.808 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OS(=O)(=O)c3ccc(C)cc3)S2)cc1 408766905 WQSZRGPVCUMFCG-JCMHNJIXSA-N 480.567 4.663 30 40 JJEB COc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Cl 409055470 IRSLDIKJDWYGEE-UHFFFAOYSA-N 450.318 4.500 30 40 JJEB COc1cc(N2CCCC2)ccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409299357 SGPDHIGMSAAGTR-UHFFFAOYSA-N 483.410 4.948 30 40 JJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409404081 KCCQSFYHDZRQLY-WWLNLUSPSA-N 471.340 4.722 30 40 JJEB C#CCOc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC 1531242778 WMWYMGQUWPZBFU-WBILBPDKSA-N 482.378 4.965 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 861423 QMZXBQKBQGYDLY-BVZFJXPGSA-N 495.959 4.809 30 40 JJEB C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 2137145 ZWHGWVPWIBDREY-UHFFFAOYSA-N 491.638 4.843 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1cnccn1 2233345 ZZHUANNRJTZLHP-UHFFFAOYSA-N 488.417 4.690 30 40 JJEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(N(C)C)cc3)c3nc4ccccc4nc23)cc1C 2418355 QXBVKNINYVIOLT-MUFRIFMGSA-N 498.612 4.565 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccco2)cc1 8893214 ZVULZLKUTVYCPK-LJQANCHMSA-N 494.525 4.569 30 40 JJEB COc1ccccc1/C=C/C=C1\Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc2C1=O 9547595 YEYLQSTZVNHLEA-WDJNEDGGSA-N 452.459 4.774 30 40 JJEB COc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccccc2C(F)(F)F)C(=O)N1C1CC1 10036603 HQEWGUROLQKTDM-HOPLIYESSA-N 463.481 4.837 30 40 JJEB Cc1nc(SCC(=O)Nc2[nH]c(Cc3ccccc3)c(C)c2C#N)[nH]c1Cc1ccc(O)cc1 12372026 JNLQKLGKWHTJML-UHFFFAOYSA-N 471.586 4.844 30 40 JJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(C#N)cc2)c1 12565218 FCLHNBFNYQYXJZ-UHFFFAOYSA-N 482.945 4.821 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)n(C2CCCC2)c1C 14773530 WIXWZZBAGSPLSQ-UHFFFAOYSA-N 473.543 4.871 30 40 JJEB COc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)C[C@H](c3ccccc3)CC4)C2=O)cc1 101654071 XXGKMGOFSRDVMS-HOYKHHGWSA-N 469.566 4.659 30 40 JJEB CCOC(=O)/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(I)cc1 102926164 ZVKXOQOMRXRGLP-LFIBNONCSA-N 455.679 4.686 30 40 JJEB Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@H]3CCCC[C@H]23)cc1 104080848 GQANNSRDVYFSQT-NEWJYFPISA-N 478.632 4.752 30 40 JJEB CO[C@H]1C[C@H]2/C=C(C)/C=C\C=C\C(=O)N[C@@H](c3ccccc3)C/C=C/CC[C@@H](O)CC(=O)C2=C1O 104223295 PLQKHNPZPRTISL-QPZBKRECSA-N 477.601 4.810 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](C)NC(=O)c1ccccc1F 108059620 GTFMKZQOEJQFOD-OAHLLOKOSA-N 487.988 4.787 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)s1 225573844 OEZOLTMKXBWDGX-UHFFFAOYSA-N 488.660 4.652 30 40 JJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702621 LVPNVPNZTMRFFT-OAQYLSRUSA-N 471.937 4.520 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1OCC 408850610 PLBRUWRSOSEAGC-RVDMUPIBSA-N 491.396 4.961 30 40 JJEB COc1cc(/C=N\c2cccc(Cl)c2Cl)cc(I)c1OCC(=O)O 408904975 RIZKKEYAQIOXCR-SCDVKCJHSA-N 480.085 4.821 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC 409168502 LREPLLRGKVLTGQ-KGENOOAVSA-N 452.532 4.634 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)O)c2ccccc12 409316097 KZNWRKLJVPQOJD-AWEZNQCLSA-N 495.377 4.902 30 40 JJEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccccc1 9328906 GHMTURSMRXSRMZ-CJJGVWJISA-N 470.569 4.639 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCN(CC)CC)c1 16735707 KUDWEVNDOPYNRH-SANMLTNESA-N 492.616 4.960 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nnc(C)s2)cc1 16742288 XBFPYKBKFNHCNE-FQEVSTJZSA-N 491.525 4.783 30 40 JJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br 32786311 VJYRWKNNHKVDFG-UHFFFAOYSA-N 479.350 4.826 30 40 JJEB Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 35349133 KIZZEPWUJHZTFX-UHFFFAOYSA-N 499.596 4.571 30 40 JJEB CCCCCCCCCCCCCCCCCCNc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 59365304 HQHQCEKUGWOYPS-CDCCBSOTSA-N 495.705 4.528 30 40 JJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1 102513766 YKRNJZZYZCASDL-IUKMQXEJSA-N 464.606 4.576 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2cccs2)nc1C 102798768 XHNCVHXSKFLRPB-HVESIFNPSA-N 468.556 4.624 30 40 JJEB O=C(C[C@H]1S/C(=N/c2ccc(Cl)cc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccc(F)cc1 105757667 BGTJOTFHQZLPEV-CVLKNJGFSA-N 461.946 4.618 30 40 JJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(=O)Nc1ccccc1 408914944 ZWCXZKPINMTWAV-CFRMEGHHSA-N 454.870 4.720 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3F)c(OCC)c2)C1=O 409148171 OWGUMTLIBHTMMC-WOJGMQOQSA-N 475.314 4.645 30 40 JJEB COc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409299359 SGRZBROWUMIMQL-UHFFFAOYSA-N 468.391 4.881 30 40 JJEB C=CCn1c(SCCC(=O)NCc2ccc(OC(C)C)cc2)nc2sc3c(c2c1=O)CCC3 1276431 LZWVSEBBMWPBGF-UHFFFAOYSA-N 483.659 4.719 30 40 JJEB Cc1ccc(N2C(=O)[C@@](NC(=O)c3ccccc3F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2359539 GPUXRMOJRVVKPY-XMMPIXPASA-N 474.454 4.855 30 40 JJEB CN(C)S(=O)(=O)c1ccc(C(=O)OC2=C(C(=O)c3cccc(C(F)(F)F)c3)CCCC2)cc1 3438118 BFLMRUUHLUNORP-UHFFFAOYSA-N 481.492 4.824 30 40 JJEB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCc1nc2sc3c(c2c(=O)n1CC#N)CCCC3 8718874 OBIWLLVQAROFSQ-LBPRGKRZSA-N 492.384 4.678 30 40 JJEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C 8789087 CAYKWSOIEDZWET-CJTLBTNESA-N 465.638 4.784 30 40 JJEB Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9293043 PJTVWDWMMWPGIG-OAQYLSRUSA-N 459.414 4.594 30 40 JJEB CCOc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)N2C)cc1 9850183 YOJVUQPZFXSQPG-DJUDNFEDSA-N 452.363 4.982 30 40 JJEB CN(Cc1ccccc1)c1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N 12421295 PAYXDQAMOKXGFU-UHFFFAOYSA-N 484.581 4.597 30 40 JJEB CN(C)c1ccc(/C=N\Nc2nnc(N/N=C/c3ccc(N(C)C)cc3)c3ccccc23)cc1 31669992 KPNQXYFFSZVEPJ-HJVIKEODSA-N 452.566 4.654 30 40 JJEB C#CCOc1cc(Br)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC 59105937 LKCNYORJCZWPRF-VCHYOVAHSA-N 461.312 4.500 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 101287406 CFAQUCHNTQWRLU-ZHHPLPSFSA-N 460.917 4.922 30 40 JJEB C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1OCC 408572436 RDUCJZYMZGBDRX-QHCPKHFHSA-N 466.563 4.713 30 40 JJEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1ccc(-c2ccccc2)cc1 408743125 UUQLKOYKTNKBKD-LEEXQRRLSA-N 478.371 4.883 30 40 JJEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)cc(I)c1O 408749796 ULYGPCHLCBLMHD-VGOFMYFVSA-N 486.718 4.550 30 40 JJEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1 408764370 MMMJZISRTYKPSP-DHRITJCHSA-N 492.384 4.632 30 40 JJEB C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O 408816385 RQTKGCHYJWKHGG-MHWRWJLKSA-N 475.726 4.642 30 40 JJEB CCN(CC)c1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)c(OC)c1 408931614 NXTWOSKCOKEPNY-KPWFMKORSA-N 453.564 4.782 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1OC 409167187 HSOJELXDXWUSQW-XDHOZWIPSA-N 458.923 4.588 30 40 JJEB CCOC(=O)COc1ccccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409295792 RMTRBYTWWRMFMH-UHFFFAOYSA-N 495.457 4.906 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409340783 BDVRTPGDSILZBV-INIZCTEOSA-N 484.025 4.902 30 40 JJEB O=C1CSC(=S)N1/N=C\c1ccc(OCc2ccccc2Cl)c(Br)c1 409341924 AMTVFXNDGRITPS-ZBKNUEDVSA-N 455.786 4.876 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409357546 JRJFVALXEMRFID-MRXNPFEDSA-N 469.998 4.648 30 40 JJEB O=C(/C=C/c1ccc(Cl)cc1)Oc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409407741 HCUMACRXFMVUHW-DEABQXAKSA-N 481.335 4.753 30 40 JJEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OC(C)=O 1531382917 SOEWEFFPOPIOIA-OGLMXYFKSA-N 453.498 4.608 30 40 JJEB COC(=O)[C@@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531384080 UOWXTLGBUMZOTO-WJGWSCHNSA-N 461.905 4.539 30 40 JJEB CC(=O)Oc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 1015762 SSRHWHFZMMGASM-MCMRFMRISA-N 459.527 4.777 30 40 JJEB COc1ccccc1/C=N/n1c(N)c(C(=O)Nc2ccc(C)c(C)c2)c2nc3ccccc3nc21 2403403 FRAVHFMOVNLBDY-WKULSOCRSA-N 464.529 4.927 30 40 JJEB C=CCOc1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1OCC 2502535 FLDMGNMXVUDOJW-RUZDIDTESA-N 450.560 4.965 30 40 JJEB COc1cc(/C=N/OCC(=O)NC2CCCCCC2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C 9403084 RAYUXHUKPYUOJP-MUFRIFMGSA-N 495.620 4.827 30 40 JJEB Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1 12815952 KXNVHMXTHBBJBK-UHFFFAOYSA-N 454.486 4.725 30 40 JJEB COc1cccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nc(O)c32)c1 16960300 YWDSYVLBHGPTNP-HXUWFJFHSA-N 490.541 4.956 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(Cl)cc1 27987971 YKJWPTIZRHAITC-QFIPXVFZSA-N 457.954 4.908 30 40 JJEB C=CCOC(=O)C1=C(C)Nc2sc(C(=O)c3ccccc3)c(N)c2[C@H]1c1ccc(O)c(OC)c1 32929427 XIDCQKUJZGKDRB-FQEVSTJZSA-N 476.554 4.836 30 40 JJEB COc1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 100005822 SEELSMXPXSWQGV-NFFVHWSESA-N 498.524 4.946 30 40 JJEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 409066594 LRENTFVXLUWFSF-DEDYPNTBSA-N 466.921 4.698 30 40 JJEB CC1=NOC(=O)/C1=C\c1cc(Br)cc(Br)c1OCc1ccc(C(=O)O)cc1 409089022 GXWLUIBPEQPNIR-CHHVJCJISA-N 495.123 4.805 30 40 JJEB CCOc1cc(C=Nn2c(-c3ccco3)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1 409142483 KNMKOQHVENZWGT-UHFFFAOYSA-N 469.453 4.750 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409353391 KATLZDRPNLPYDB-IBGZPJMESA-N 463.607 4.611 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccn2)cc1 1411061 KGTACVXRDAZSLZ-VWLOTQADSA-N 467.525 4.783 30 40 JJEB CCOc1ccc(/C=N/NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1OCC 1657191 ISBXJIUHSYHPBB-UFFVCSGVSA-N 451.759 4.757 30 40 JJEB C=CCSc1nnc2c(n1)O[C@H](c1c(OC)cc(OC)cc1OC)N(C(=O)CC)c1ccccc1-2 2122463 CAZNGSJDHNZFLT-XMMPIXPASA-N 494.573 4.677 30 40 JJEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc(-c3ccc(Br)cc3)n[nH]2)c1 2634182 DEVBVLXBIWQFCP-UHFFFAOYSA-N 470.396 4.890 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(Cl)cc1 2758757 QUAJNIPFRKGSPX-BVZFJXPGSA-N 481.976 4.900 30 40 JJEB Cc1cc(SCC(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c(C)cc1Br 3232610 YMFMCCWMCOYZNS-UHFFFAOYSA-N 467.772 4.865 30 40 JJEB C=CCn1c(SCc2nc(-c3ccc(OC)cc3OC)no2)nc2sc(C)c(C)c2c1=O 8982084 IJXJRISVDRXIBQ-UHFFFAOYSA-N 470.576 4.620 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 9424059 GFFMRZOELPOCND-QYBDOPJKSA-N 484.552 4.972 30 40 JJEB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2-c2ccc(C)cc2)cc1 9507877 DAHKQRIFZBLUSE-UHFFFAOYSA-N 455.543 4.854 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(Cl)c(Cl)c2)cc1OC 18199038 JNOFOZIGBXTKBE-YEJXKQKISA-N 486.359 4.600 30 40 JJEB COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(C)c(NC(=O)C3CCCC3)c1)=C2 79189288 ICIIKZXFDLCKLP-UHFFFAOYSA-N 462.546 4.573 30 40 JJEB biogenic C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccc(C(=O)OCC)cc1 100097309 XYCNEPNLGVTPHA-PMULYYKTSA-N 471.966 4.663 30 40 JJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)s1 102676858 NAFOZZBRUPLHKD-SJKYFALESA-N 475.570 4.920 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccccc1F 195569692 WGMFWWFLDZPEKW-UHFFFAOYSA-N 465.323 4.903 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc(OCC)c1OCC 214479618 NABPLPKTYHTSOT-RCCKNPSSSA-N 466.559 4.888 30 40 JJEB C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OCC 408570648 LSTOILZGCJGWEB-JOCHJYFZSA-N 470.551 4.658 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1cccc2ccccc12 408722634 ACHONHYJSWCJQR-KITUSJTPSA-N 478.548 4.959 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)ccc1OC 408844773 UVNARBKXPAGYDO-IBGZPJMESA-N 454.320 4.589 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2F)c(Cl)c1 409127146 BZIYHYIFPLYGBH-FQEVSTJZSA-N 457.885 4.522 30 40 JJEB COC(=O)COc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1Br 409250218 QBMLYLKDPSVNFN-RQZCQDPDSA-N 495.782 4.854 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OC(C)C 409314146 DXFIKHLGMNPUFR-UHFFFAOYSA-N 473.327 4.689 30 40 JJEB N#Cc1ccc(OCc2ccc(C(=O)N3C[C@H]4CC[C@H]3[C@@H]3CN(Cc5ccccc5)C[C@@H]43)o2)cc1 594662978 NHQPAXHWEYEJAG-CYRJMILMSA-N 467.569 4.713 30 40 JJEB C[C@H](Oc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O 1531384701 KSKLRSBIZJCMLU-IXORVSQSSA-N 492.329 4.560 30 40 JJEB CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 937279 GXYXGWYLPRNRCL-LJQANCHMSA-N 467.591 4.837 30 40 JJEB CCOc1ccc(COc2ccc(/C=N/n3c(S)nnc3C(F)(F)F)cc2)cc1OCC 2792032 SWJARKDLJQLQGN-BRJLIKDPSA-N 466.485 4.844 30 40 JJEB C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(O)c(OCC)c1 4067363 VSECHMDKOOIKIU-FQEVSTJZSA-N 490.394 4.887 30 40 JJEB COc1ccc2c(CCN/C(=N/C(=O)c3cccc(Cl)c3)Nc3nc(C)cc(C)n3)c[nH]c2c1 8758414 NSGPPXMFTVGOAC-UHFFFAOYSA-N 476.968 4.677 30 40 JJEB N#CCCN(C(=O)CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)c1ccccc1 12377606 RPHXKHRYZMWOQY-XDJHFCHBSA-N 455.992 4.878 30 40 JJEB N#CCCN(C(=O)CSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1)c1ccc(F)cc1 12535189 ATYLJKMELYEZCW-QFIPXVFZSA-N 464.566 4.907 30 40 JJEB N#CCCc1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)c1 12847043 LPENBAUXEGFUGN-UTKZUKDTSA-N 483.450 4.981 30 40 JJEB COc1ccc(-c2csc(C3=C(N)N(c4cccc(C(F)(F)F)c4)CC3=O)n2)cc1OC 13552356 DGMJBCANOUTKFJ-UHFFFAOYSA-N 461.465 4.563 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC(C)C)cc1 20264660 XTFQPTZNAIVJNW-QHCPKHFHSA-N 454.542 4.533 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccccc3F)sc2c1 102799773 JZZNBMXPDQJMDL-LFVOPCPISA-N 450.447 4.663 30 40 JJEB FC(F)Oc1ccccc1/C=N/n1c(-c2ccc3c(c2)OCCO3)cs/c1=N/C[C@H]1CCCO1 255961462 CZKNMVUFTWNBGV-AFDLLTCMSA-N 487.528 4.551 30 40 JJEB C=CCOc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 408621860 PMLYVOCWBBKMBV-UHFFFAOYSA-N 456.951 4.982 30 40 JJEB C/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C(=O)N1C 408928425 BCNFAKZCEAEMGO-QLFQYMLZSA-N 451.331 4.803 30 40 JJEB C#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccc(C)cc2)C1=O 409035951 UTKUKYRAIYNRDA-ZHZULCJRSA-N 472.360 4.885 30 40 JJEB C=CCc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(OCC)c1OCc1ccc(C(=O)O)cc1 409097094 LNMSBKXPSJPYOA-JFLMPSFJSA-N 476.489 4.840 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc(OCC)c1OCC 409156881 PHDXMWMUMTZGSE-PXLXIMEGSA-N 496.585 4.896 30 40 JJEB C#CCOc1cc(Br)c(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 409244270 AKJFYNXSZFNWDH-LICLKQGHSA-N 475.726 4.611 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1 409298348 ZDCCAALGWNMHOO-UHFFFAOYSA-N 493.317 4.837 30 40 JJEB CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C(C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3C=C1C)C2(C)C 585660605 WTURHHSEHGCTBS-MMKFDNAESA-N 480.601 4.668 30 40 JJEB biogenic,in-vitro Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccc(N(C)C)cc3)c3nc4ccccc4nc23)c1 8818458 IHAHGIAUGZOPEX-MUFRIFMGSA-N 463.545 4.676 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1OC 8846057 KKGSPGRGQYHWIG-XMMPIXPASA-N 454.482 4.507 30 40 JJEB Cc1ccc2nc(-c3ccc(NC(=O)C[C@H]4S/C(=N/CC(C)C)NC4=O)cc3)sc2c1 8881775 DCTMEZNRHDSMIB-LJQANCHMSA-N 452.605 4.844 30 40 JJEB C=CCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 9588645 IKONRQDPEUSOSW-VFNWGFHPSA-N 465.644 4.881 30 40 JJEB C[C@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1ccc2c(c1)OCCO2 9883508 YUXKVQGTSZAXKL-INIZCTEOSA-N 460.511 4.665 30 40 JJEB COc1cc(/C=C/C(=O)c2cc3ccccc3o2)cc(Br)c1OCC(=O)N(C)C 13137375 IJJSOIZEPUUTMH-CMDGGOBGSA-N 458.308 4.567 30 40 JJEB O/N=C1/[C@H]2CC[C@H](C2)[C@H]1N1CCC(CCCC2CCN([C@@H]3/C(=N/O)[C@H]4CC[C@@H]3C4)CC2)CC1 16138101 PWOVOQUQSFSBBG-WGKQAUHLSA-N 456.675 4.838 30 40 JJEB COc1ccc([C@H](CNC(=O)c2ccccc2Sc2ccccc2C#N)N2CCOCC2)cc1 25619060 XMEKQCPAPFQGHC-DEOSSOPVSA-N 473.598 4.521 30 40 JJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 33595171 LMMZHABUIDSZKA-UHFFFAOYSA-N 462.934 4.575 30 40 JJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccccc3)C(=O)N2C2CCCCC2)cc1 33675846 YQJLFGVPMIKLPF-SIHNDCSESA-N 499.658 4.599 30 40 JJEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@H](Sc1ccccc1)c1ccccc1 34888554 GXTIJLWYEYWQRM-HSZRJFAPSA-N 465.600 4.629 30 40 JJEB N#CC1(c2ccc(NC(=O)CN(Cc3ccccc3F)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 226021816 XDHQFWFNBJZXEF-UHFFFAOYSA-N 497.979 4.864 30 40 JJEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OC)c2)C(=O)NC1=S 408903655 VLRXZUOFAGGVCB-UDWIEESQSA-N 492.984 4.894 30 40 JJEB CC[C@@H](C(=O)/N=C(\NCCc1c[nH]c2cc(OC)ccc12)Nc1nc(C)cc(C)n1)c1ccccc1 8758383 WELXLVQYVVGYTG-HSZRJFAPSA-N 484.604 4.904 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 15920291 JWDLFOQPFBQRJT-DEOSSOPVSA-N 477.513 4.517 30 40 JJEB C=CCOc1ccc(C=C(C(=O)Nc2ccccc2OC)C(=O)Nc2ccccc2OC)cc1 16441822 PUQJEYJMPNEUFV-UHFFFAOYSA-N 458.514 4.929 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2F)cc1Cl 16733427 ATWODBWNEFZUFZ-QFIPXVFZSA-N 474.960 4.798 30 40 JJEB CCCCN(C)Cc1c(O)ccc2c1O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O 20649817 QNOYHQPOTBJPMQ-JMIUGGIZSA-N 474.351 4.869 30 40 JJEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 408597443 ZTPPFLMUJSMBNB-XODNFHPESA-N 467.884 4.928 30 40 JJEB COC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=Nc4ccc(OC)cc4)NC3=O)c2C)c1 408966318 ZPKVJWXEABMYFO-HYARGMPZSA-N 461.543 4.781 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCCC 409073592 QMBGEDRQPDECEH-PXLXIMEGSA-N 462.546 4.886 30 40 JJEB FC(F)(F)c1ccc(N/N=C/c2cccn2-c2ccc(I)cc2)nc1 409094678 FZYGMNAJJHIDOK-FOKLQQMPSA-N 456.209 4.942 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(OCc2ccccc2F)c(OC)c1 409137680 XXSQGXUECUIQGN-FQEVSTJZSA-N 487.911 4.531 30 40 JJEB COc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409279216 GZHJDELPFJPPMY-UHFFFAOYSA-N 479.718 4.735 30 40 JJEB CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409302681 DVSBWYLRKCEZDJ-UHFFFAOYSA-N 479.718 4.564 30 40 JJEB C#CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)C1=O 979812 KPSYNLUPERFXNQ-WQRHYEAKSA-N 476.323 4.845 30 40 JJEB C=C[C@@]1(C)C[C@H](OC(=O)CSCCN(CC)CC)[C@@]2(C)[C@@H](C)CC[C@@]3(CCC(=O)[C@H]23)[C@H](C)[C@H]1O 2020129 UURAUHCOJAIIRQ-ITNSDHKJSA-N 493.754 4.968 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@@]2(NC(=O)c1ccccc1Cl)C(F)(F)F 2427724 WIIWZDWAMJNFMW-JOCHJYFZSA-N 480.870 4.650 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)nc2sc(CC)cc2c1=O 3271646 RRNAOCNAPYOLSO-UHFFFAOYSA-N 469.419 4.947 30 40 JJEB Cc1cccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 9284076 PSXPQRRAJISJJB-UHFFFAOYSA-N 489.626 4.657 30 40 JJEB Cc1c(-c2ccccc2)oc2c(C(=O)O[C@@H](C)C(=O)Nc3cccc(C#N)c3)cccc2c1=O 9459520 JKEZJSCNIMAVDH-KRWDZBQOSA-N 452.466 4.824 30 40 JJEB N#Cc1ccc(CSc2ccccc2C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 9951535 FNEGGJSRMANAKT-UHFFFAOYSA-N 477.611 4.887 30 40 JJEB N#C[C@@H](c1ccccc1)c1ccc(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)cc1Cl 13078863 OEGRTIQUNQLOEL-NRFANRHFSA-N 454.935 4.813 30 40 JJEB CCOc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)C[C@H](C)O3)=C(O)C(=O)N1Cc1ccncc1 16750454 ZQVZJQMGRNZHRN-GKVSMKOHSA-N 470.525 4.582 30 40 JJEB N#CCCn1cc(/C=C/C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)c2ccccc21 32721594 PSWMHLMNXRBOKE-ZHACJKMWSA-N 454.511 4.534 30 40 JJEB C=CCN(C(=O)c1csc2c1CCCC2)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 32721682 RMSPBFVQKYNOJY-UHFFFAOYSA-N 458.630 4.987 30 40 JJEB CCOc1cc(/C=C2\S/C(=N\Cc3cc(C)cc(C)c3)NC2=O)cc(Br)c1O 59399117 NFGDDIJJYOTIBL-ZDLGFXPLSA-N 461.381 4.930 30 40 JJEB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2)cc1 100766307 RGHRGTBKBUTSJT-HJOGWXRNSA-N 469.566 4.858 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 102859640 MTGOSQBZTJWMJQ-NPJIAGGLSA-N 480.605 4.638 30 40 JJEB C#CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2ccc(Br)cc2C)C1=O 408895208 CYFMQMGNVINNJT-ZHZULCJRSA-N 489.325 4.589 30 40 JJEB COc1ccc(Br)cc1/C=C1\S/C(=N\c2cccc(C(=O)O)c2C)N(C)C1=O 408934801 MNRAZOBCWSATPI-UHCDTHPYSA-N 461.337 4.698 30 40 JJEB COc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1Cl 409075044 XBAULPJROJWSHI-UHFFFAOYSA-N 464.345 4.890 30 40 JJEB CCOc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)ccc1Oc1ccc([N+](=O)[O-])cn1 409208187 BVADVKUPHZCYQF-PPDIBHTLSA-N 491.529 4.713 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C)cc1 409342340 BLQDQEQMBSHNAA-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)c1 409352603 XCESYHHEBBOXEH-YBFXNURJSA-N 458.923 4.588 30 40 JJEB Cc1ccc(Sc2oc(C=Nn3c(O)nc4ccccc4c3=O)cc2Br)cc1 409354678 AFUOLZYLCVVSSK-UHFFFAOYSA-N 456.321 4.799 30 40 JJEB CCOc1c(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 1531231347 DGDJACAGWYWIRG-GHONEHJGSA-N 473.327 4.862 30 40 JJEB C#CCOc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC 1531242775 WMWYMGQUWPZBFU-KSXCTLEASA-N 482.378 4.965 30 40 JJEB COC(=O)[C@@H](C)n1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 1531384017 BMDUFQLSDCRLMT-GBYSFBBLSA-N 450.498 4.634 30 40 JJEB COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O 1456561 KGCPYAORQSQENU-HJPURHCSSA-N 453.560 4.776 30 40 JJEB C[C@@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)Nc1cccc(C#N)c1 3418472 GLIFPVKAWWHIHV-QGZVFWFLSA-N 473.533 4.976 30 40 JJEB C=CCOc1ccc(NC(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)cc1 9250437 SHPOSUXSXMFKAX-UHFFFAOYSA-N 499.386 4.828 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(CCC)c2C)nnc1[C@H]1COc2ccccc2O1 9645675 VCYUWNCCLZTTHN-JOCHJYFZSA-N 452.580 4.780 30 40 JJEB O=C(O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)cc1 9763646 HLFUNJBSMBLKST-YXKKDJNZSA-N 483.546 4.746 30 40 JJEB N#Cc1c(N)nc(SCC(=O)Nc2ccccc2Br)c(C#N)c1-c1cccs1 19852256 AGCSKARTEGRGSR-UHFFFAOYSA-N 470.377 4.629 30 40 JJEB Cc1ccc(/N=C2\C(=O)N(CN3CCN(C/C=C/c4ccccc4)CC3)c3ccccc32)cc1 22942809 WBIOFVDMLMCIOA-MJZYHYBZSA-N 450.586 4.751 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)c1 101313889 LEPFUPMRWSYLOH-CZNAVJSXSA-N 483.520 4.645 30 40 JJEB CCOc1ccc(N/N=C2/C(=O)N(c3ccccc3)C(=S)N(c3ccccc3C)C2=O)cc1 104142398 VVYUJLXWUNBXHB-QYQHSDTDSA-N 458.543 4.527 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cccc(OS(=O)(=O)c4ccccc4)c3)S2)cc1 408892721 CASWTNPQWLBPLW-QNGOZBTKSA-N 450.541 4.654 30 40 JJEB COc1cc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(C)cc2)cc(OC)c1OC 408973642 NFKPNNYZMFUKAK-YXCSQOMQSA-N 473.573 4.788 30 40 JJEB COc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c2c(OC)cccc12 409127081 OXHKEBGBPSQTKL-UNOMPAQXSA-N 452.919 4.911 30 40 JJEB CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc(OCC(=O)N4CCOCC4)cc3)c2C#N)C1 409175995 WQAZYNREZYGADL-DVQSINOTSA-N 465.619 4.759 30 40 JJEB C[C@@H](Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O 409281166 LXXSHMZMNAVTFY-CQSZACIVSA-N 498.923 4.740 30 40 JJEB CCOc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OCC 409294786 BYCVCBLMOAMWEG-UHFFFAOYSA-N 458.356 4.962 30 40 JJEB C[C@@H](Oc1ccc(Br)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O 409403134 KSKLRSBIZJCMLU-OAHLLOKOSA-N 492.329 4.560 30 40 JJEB Cc1ccc(S(=O)(=O)N(Cc2ccc(C#N)cc2)C(=O)O[C@H]2C[C@@]3(C(C)C)CC[C@]2(C)O3)cc1 4110260 OEBKVFZEJDXYAO-AYRHNUGRSA-N 482.602 4.930 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2)cc1 9334483 BACQPAZNTLSGPF-FQEVSTJZSA-N 450.516 4.560 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccccc3F)ccc2O1 9471395 KZEOXQOCBPLVPA-CRICUBBOSA-N 457.501 4.970 30 40 JJEB C=CCn1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 9588649 IKONRQDPEUSOSW-QVKFZJNVSA-N 465.644 4.881 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 10075313 XPNKFNPKQXFJTQ-CYFREDJKSA-N 482.536 4.963 30 40 JJEB CC(C)[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1cccc(C#Cc2ccccn2)c1 12556257 KGNRTFMDMNKOKE-HSZRJFAPSA-N 476.374 4.637 30 40 JJEB Cc1cccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)c1C 14126192 FBWSWVPSIPLBSO-UHFFFAOYSA-N 467.620 4.554 30 40 JJEB COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)cc1 14605503 XDJCLDINYHEBLT-HHHXNRCGSA-N 461.606 4.764 30 40 JJEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 33607637 XDTBZEZBDQYZQR-UHFFFAOYSA-N 473.942 4.644 30 40 JJEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1ccccc1Cl 59139976 BCICPOSQNNXPQA-UHFFFAOYSA-N 485.005 4.645 30 40 JJEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc(OC)c1OC(C)=O 59418287 TXPSUKUHGWALBU-JVWAILMASA-N 499.531 4.747 30 40 JJEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1Cl)c1cccs1 95115629 UPGMQAATHJHTFB-GOSISDBHSA-N 462.358 4.920 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 100974566 HAHJLGNAEYFUDO-HFAJENIBSA-N 476.004 4.797 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1 101317057 JODOJTXDXFGYGH-ZHHPLPSFSA-N 456.454 4.920 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C 107999130 VIZCPVAVFNJSJW-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OC)c1OCc1ccc(F)cc1 409068926 URBIYZLGQMTLJW-PCXKXAPESA-N 485.533 4.740 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409348031 OJLMUIDOVMBSTM-MRXNPFEDSA-N 484.025 4.902 30 40 JJEB COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O 1531155942 APORZKDYVYIIBG-RMORIDSASA-N 464.747 4.706 30 40 JJEB C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC(C)=O)c(OCC)c1)N(C(C)=O)c1ccccc1-2 2113629 TYYWQKGOAITUAW-XMMPIXPASA-N 492.557 4.585 30 40 JJEB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 2255127 DJAXLPKUOFOPII-WKULSOCRSA-N 454.921 4.632 30 40 JJEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(C(C)C)cc3)oc12 9046606 CEACRKDJZAHIER-SBXHHDGASA-N 476.573 4.938 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccco2)cc1 9460984 LVDWKKWUDQYPBY-LJQANCHMSA-N 496.541 4.793 30 40 JJEB Cc1c(C#N)c(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)n(-c2ccccc2)c1C 10126477 NKDZZUZEPHKBEG-UHFFFAOYSA-N 495.461 4.516 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc(=O)c1[C@@H]2c1ccncc1 17242343 WMMDUVCXJBDKEZ-LJQANCHMSA-N 489.557 4.566 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 19904476 FYWGCWGUKZSFJN-DWXRJYCRSA-N 465.546 4.920 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(CC)CC)cc1 20150106 UWRANSRQQDBGFU-DEOSSOPVSA-N 462.546 4.752 30 40 JJEB COc1ccc(-c2n[nH]c(=S)n2/N=C\c2cc(Br)cc(Br)c2O)cc1 51376613 SKDVOIHXFHDEKM-UWVJOHFNSA-N 484.173 4.729 30 40 JJEB CCOc1ccccc1[C@@H]1N(Cc2ccccc2)CC(=O)N1/N=C(\C)c1ccc([N+](=O)[O-])cc1 58884161 AMXMMHSUQLQKNS-KVYREEOHSA-N 458.518 4.761 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2OC)cc1 102873904 DGKIJJXDSSOQAK-IUKMQXEJSA-N 489.524 4.737 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)c(OC)c1 102897299 SFYARAXZKOPRJG-JBCNATCCSA-N 453.878 4.572 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(Cl)c(O)c(OC)c2)C1=O 409050971 FPQLNGOCCDOSPL-YBEGLDIGSA-N 494.352 4.569 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(Br)c1 409332115 JUXVLCXUJWJBRJ-UHFFFAOYSA-N 479.172 4.852 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Br)ccc1O 1531205310 OTHZBLWVPRFEPE-YVNNLAQVSA-N 479.172 4.807 30 40 JJEB COc1cccc(/C=N/n2c(N)c(C(=O)Nc3cc(C)ccc3C)c3nc4ccccc4nc32)c1 2397665 ZROSQMGWBJLIFR-WKULSOCRSA-N 464.529 4.927 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1F 2792789 MZXFOCQFDIPJPJ-QMHKHESXSA-N 455.551 4.829 30 40 JJEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(F)cc1 9239853 AZNQHDBXYALAIT-DEOSSOPVSA-N 468.569 4.699 30 40 JJEB COc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccc(C)cc3)nc3ccccc3c2=O)c1 9507127 RUCOZXDUTWJCRT-UHFFFAOYSA-N 484.581 4.742 30 40 JJEB C=CCOc1cccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 10334047 QQNRVWHCVVEOPU-UHFFFAOYSA-N 454.523 4.609 30 40 JJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccccc1C(=O)O)c1c([nH]n(-c3ccccc3)c1=O)N2 18196377 IPSCYKABELUBNQ-NYHFZMIOSA-N 483.549 4.884 30 40 JJEB CN(C)c1ccc(-c2c(C#N)c(N)nc(SCc3ccco3)c2C#N)cc1Br 20094654 MGZGLIDNSCVADH-UHFFFAOYSA-N 454.353 4.788 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(Cl)c1 20132493 VIBCMHZASZVPPX-IBGZPJMESA-N 462.015 4.724 30 40 JJEB CC(=O)C(=N/Nc1ccccc1C)/C(C)=N\CC/N=C(C)/C(=N\Nc1ccccc1C)C(C)=O 97968518 DRQMNKDRMPJMLP-CYDKASLLSA-N 460.582 4.639 30 40 JJEB C=CCOc1ccc(NC(=O)C2(C)COC(c3ccccc3OC)OC2)cc1C(F)(F)F 225954617 IDUTYDFDQPEMIB-UHFFFAOYSA-N 451.441 4.969 30 40 JJEB C#CCOC(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1 226327085 WASGDCMQBDFBGQ-UHFFFAOYSA-N 461.082 4.967 30 40 JJEB CCn1c(SCC(=O)Nc2sc(C(C)=O)c(C)c2C#N)nnc1-c1cccc(Cl)c1 409191537 YNWOOWZCXHGFGW-UHFFFAOYSA-N 459.984 4.793 30 40 JJEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409363881 UTJODAXMEZBDNS-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccc(Cl)cc1 409406374 QHGRQNIPRNGFNG-CVKIWWORSA-N 476.960 4.797 30 40 JJEB CC(C)OC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531383450 JTAAVLLGLWHOSM-RWPZCVJISA-N 475.932 4.930 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2ccc(F)cc2)c1 1413328 SQHKCRPNBCIIJE-RUZDIDTESA-N 491.515 4.673 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nc2ccc(Cl)cc2c1=O 3446580 BTNGQWSWBJZZHM-UHFFFAOYSA-N 479.993 4.769 30 40 JJEB COc1cc(Cl)c(C)cc1-n1c(SCC(=O)Nc2ccccc2C#N)nc2ccccc2c1=O 3489984 WUHFKBORXKZASL-UHFFFAOYSA-N 490.972 4.959 30 40 JJEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1 8744262 UCYASEUULOEOPI-RUZDIDTESA-N 470.525 4.755 30 40 JJEB C=CCn1c(SCC(=O)NCCc2cccs2)nnc1-c1ccc(Cl)cc1Cl 9683995 AUPMBTMTVCZHMX-UHFFFAOYSA-N 453.420 4.950 30 40 JJEB CN1C(=O)[C@H](CC(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc(Cl)cc1 9906746 KZRLUYFLVBHNAH-YUCJCZDXSA-N 499.761 4.535 30 40 JJEB CCc1ccc(S(=O)(=O)/N=C2/C=C/C(=N\S(=O)(=O)c3ccc(CC)cc3)c3ccccc32)cc1 17970068 GXDNEDOQHJFJFF-ZQZMJUSDSA-N 492.622 4.737 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20228669 CZIPDANUNXYKTK-VWLOTQADSA-N 480.605 4.794 30 40 JJEB C#CCN1CCN(Cn2nc(CSc3nc4ccccc4s3)n(-c3ccccc3)c2=S)CC1 24974250 AEBAQTIVBMCKGX-UHFFFAOYSA-N 492.699 4.514 30 40 JJEB Cc1ccc(/N=C2\C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)cc1Cl 27534224 HXJXIHAYDYFDJE-WCTVFOPTSA-N 458.993 4.891 30 40 JJEB O=S(=O)(N/N=C\c1ccc(I)cc1)c1cc(Cl)c(Cl)cc1Cl 31669901 HXGOGNOSGAWMCJ-WSVATBPTSA-N 489.549 4.564 30 40 JJEB C[C@]12C=C/C(=N\OCC(=O)NCCc3ccc(O)cc3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 35361900 FOAOFOHWDMBDQV-ONHSSIKRSA-N 492.660 4.913 30 40 JJEB CCOc1cc(/C=C2/N=C(SCCC#N)N(c3ccc(OC(F)F)cc3)C2=O)ccc1O 97653916 YANNLWRAPNVRJP-SFQUDFHCSA-N 459.474 4.783 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccnc3)cc2)c1 102733398 RXGFWSLVYOCYQC-UUALVTFQSA-N 491.547 4.986 30 40 JJEB O=C(/C=C/c1ccccc1)/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21 102944974 WDFJQWTURCUMDI-OPAYKXJHSA-N 465.294 4.734 30 40 JJEB Cc1c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c2ccccc2n1Cc1ccc(F)cc1 408588141 IBDGBBZQLPUDHX-ZQCXNEIESA-N 453.517 4.524 30 40 JJEB O=C(NCc1ccccc1)c1c(/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)sc2c1CCCC2 408775055 YCQDDCJMELLFNS-ZMFRSBBQSA-N 463.515 4.944 30 40 JJEB Cc1c(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c2ccccc2n1Cc1ccccc1C#N 408913974 WPDKCAYBXXSMDT-ZVHZXABRSA-N 478.483 4.675 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3cccc(C)c3)cc2Br)C1=O 409128740 KTTAMBUKBSGMOX-YBFXNURJSA-N 471.351 4.814 30 40 JJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cccc(OC)c3OC)CC(=O)O4)C2=O)cc1 1081801587 VUYYPQSFQIJXGK-MEGCXXLRSA-N 486.476 4.548 30 40 JJEB CCCCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 2246882 QADCRSXHVXQFMG-KKMKTNMSSA-N 455.349 4.886 30 40 JJEB CCOC(=O)c1sc(NC(=O)c2cc(Br)ccc2OC(F)F)c(C#N)c1C 2791786 LRSHQPWQAAKCLB-UHFFFAOYSA-N 459.268 4.721 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1OC 2926049 HCHKCCLJGDAONV-CCLHPLFOSA-N 491.584 4.645 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccccc2F)nc1C 3643601 VSJGVDSTVJTWAZ-IBGZPJMESA-N 476.485 4.790 30 40 JJEB Cc1cccc(Nc2nc3nonc3nc2N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)c1C 4044911 ONXLPQBYPUBYEJ-BRJLIKDPSA-N 469.461 4.777 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nc2sc(CC)cc2c1=O 5950086 GLWQKAWYBJQRKC-UHFFFAOYSA-N 468.648 4.928 30 40 JJEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(N(C)C)C2=O)cc(Br)c1OC 8853529 XEEWWXPTVHBDKX-JRLDGGGSSA-N 462.369 4.547 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OCC 9066669 YMRSGDOTUZWIKD-XMMPIXPASA-N 458.514 4.658 30 40 JJEB C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl 9509233 UMCZSPSCKFPIKS-CYBMUJFWSA-N 491.932 4.863 30 40 JJEB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCCC4)cc2)C1 9781703 YQIZGZNEYNSACJ-IRXDYDNUSA-N 471.648 4.808 30 40 JJEB Cc1ccc(-n2nnnc2/C(=C/Nc2cc(Cl)ccc2C(=O)O)C(=O)c2ccc(F)cc2)cc1 16311387 JJTSUTRBTFQWSG-DEDYPNTBSA-N 477.883 4.797 30 40 JJEB COc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCc2ccccc2C#N)cc1OC 18281708 GGGQNPCWOJOBIZ-UHFFFAOYSA-N 480.904 4.603 30 40 JJEB Cc1cccc(C(=O)N2CCN(c3oc(-c4ccc(COc5ccccc5)o4)nc3C#N)CC2)c1 33011560 QXDVWJTYGCPXSL-UHFFFAOYSA-N 468.513 4.656 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)cc1Cl 86053421 FWTZHNAIJNYROD-QFIPXVFZSA-N 483.927 4.743 30 40 JJEB COc1cc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC 102503706 GILJZLULQVBKND-MRJHHRETSA-N 494.569 4.720 30 40 JJEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCOC)cc1 102705203 BKGVQXPVNZAAAM-SBXHHDGASA-N 451.563 4.660 30 40 JJEB O=C([C@H](O)c1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408564306 YLKKCBBNHIGZHE-NVXWUHKLSA-N 498.782 4.532 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccccc1Cl 408722816 GOJNTGXURJOCON-IANALXGVSA-N 476.960 4.849 30 40 JJEB Cc1cc(Br)ccc1N=C1NC(=O)/C(=C/c2ccc(I)o2)S1 408761773 BKIYTQQQTIAWOK-GHXNOFRVSA-N 489.132 4.847 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1OCC 408805904 IEXLOUYWWLXQHZ-GZTJUZNOSA-N 454.910 4.587 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccccc3C#N)cc2Br)C1=O 408916291 BDDXFCSCCINKQR-SRZZPIQSSA-N 497.370 4.968 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc([N+](=O)[O-])cc4OC)c3C)S2)cc1 408967352 VDNNOEGDDGDLSN-WSDLNYQXSA-N 478.530 4.911 30 40 JJEB CC1=NOC(=O)/C1=C\c1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(Br)c1 409085973 UDHSNZSYQNFESW-NSIKDUERSA-N 495.123 4.805 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1 409286490 WJMMXUYDHQDHMA-UHFFFAOYSA-N 479.718 4.606 30 40 JJEB CNCc1cc(C)nc(SC2=NC(C)=C(C(=O)Nc3ccccc3)[C@@H](c3ccccc3)N2)c1C#N 409331361 BRSKMGGYNVYLFV-XMMPIXPASA-N 482.613 4.686 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409340659 ADYZETXNJFDSQI-QHCPKHFHSA-N 477.634 4.939 30 40 JJEB CC[C@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Cl 409352012 XTIALHKIJLEQCC-NSHDSACASA-N 480.746 4.586 30 40 JJEB COc1cc(/C=N/n2c(S)nnc2C(F)(F)F)ccc1OCc1c(F)cccc1Cl 1915887 ZBLVZOSLHQTYEW-KTZMUZOWSA-N 460.840 4.848 30 40 JJEB C[C@H](NC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1 2337356 KCHJLGPZGNDIDD-GBXCKJPGSA-N 494.574 4.580 30 40 JJEB COc1ccc(CNC(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc23)cc1 8836159 WLHSMJLCMKIMAG-FJEPWZHXSA-N 484.947 4.641 30 40 JJEB CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 8980292 DJRQNQKRIGYSEI-QFIPXVFZSA-N 457.578 4.543 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OCC)cc2)cc1 9067171 SYQORLFHLYSAPO-VWLOTQADSA-N 470.525 4.824 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(Cc3ccccc3)n2C)n(-c2cccc(F)c2)c1C 9207310 BFIASYUVOWWECU-UHFFFAOYSA-N 474.565 4.555 30 40 JJEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1 9312448 KOIDLYFJLCPIQP-RUZDIDTESA-N 484.552 4.929 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 9380585 MZZFWZIWTGRVBX-XMMPIXPASA-N 475.497 4.504 30 40 JJEB N#Cc1ccsc1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1 9583000 YQHWFMYAXJWDAE-CMDGGOBGSA-N 460.540 4.729 30 40 JJEB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3sc4c(c3C#N)CCCCC4)c2)cc1 9714870 BITJGEHAQBZXFH-UHFFFAOYSA-N 481.599 4.950 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 20561317 HXJHCWJNVLFCEK-DQXHVOOISA-N 473.569 4.920 30 40 JJEB Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)nnc12 21259351 RGVYXAZAODJMCH-SFHVURJKSA-N 494.580 4.641 30 40 JJEB COc1ccc(/C=N\OCc2nc3c4c(C)c(C)n(-c5nc6ccccc6s5)c4ncn3n2)cc1 95101279 XDNUTYVXYHKGNI-PPDIBHTLSA-N 483.557 4.854 30 40 JJEB Cc1cc(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)c(C)n1-c1cccnc1 96803906 KZFVKMBXBZZKIV-DOGKOTLKSA-N 473.602 4.560 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102537028 VLYSHEWAOMXZPC-YDJIHCHBSA-N 492.553 4.653 30 40 JJEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 102933482 IUSSQSBXCJASLP-JBCNATCCSA-N 492.509 4.541 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(Cl)cc2)cc1C 103143784 XOHMCWZCROQOKQ-HOGKFDNTSA-N 457.954 4.895 30 40 JJEB C=CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OC 408565550 CJJBIGFLKLNYBP-FQEVSTJZSA-N 490.969 4.921 30 40 JJEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(Br)c(OCC#N)c(OC)c2)S1 408856412 JWCTUJMLCQBGDV-WQRHYEAKSA-N 488.363 4.569 30 40 JJEB CCN1C(=O)/C(=C\c2cccc3ccccc23)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409158488 YFZMLJJHMFLHCZ-FFTYPLOUSA-N 471.582 4.936 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c(OC)c1 409281430 MIUCSGXLQJKJQZ-UHFFFAOYSA-N 464.747 4.664 30 40 JJEB C#CCOc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OCC 409298180 NSBDDVNZUHBCHM-UHFFFAOYSA-N 468.351 4.575 30 40 JJEB O=C(COc1ccc(/C=N\c2ccc(Cl)c(Cl)c2)cc1Br)N1CCOCC1 409375092 FKUBEKJURQXFCG-KSEXSDGBSA-N 472.166 4.744 30 40 JJEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1O[C@H](C)C(=O)O 1531383119 BQIUBIYCNDROPF-UNIYSIPVSA-N 497.551 4.925 30 40 JJEB O=C(/C=C/c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1)c1ccc(Cl)cc1 5732770 IVWIVEDYHIYVKO-OVCLIPMQSA-N 460.961 4.964 30 40 JJEB N#Cc1ccc(OCc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc1 6135104 HHZWCWXZFQGVHG-UHFFFAOYSA-N 472.448 4.833 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OC 8845994 VFRJHHFBZVWBJG-XMMPIXPASA-N 472.472 4.959 30 40 JJEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 9353755 UQEVKFHPVRNJIT-CJAUYULYSA-N 462.590 4.663 30 40 JJEB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S/C2=N\c2ccccc2)cc1 9850825 QCKOQHLLPBLJRV-XOFWUJAUSA-N 463.534 4.995 30 40 JJEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C3\C=C(C)CC(C)(C)C3)c([N+](=O)[O-])c2)cc1 12546615 HOCIOJOUYSNKHR-HAVVHWLPSA-N 458.540 4.938 30 40 JJEB COc1ccccc1/C=C/C(=O)c1ccc(N2C(=O)C[C@H](SC(=S)N3CCCCC3)C2=O)cc1 13577208 MJJJCUAEAOMXCW-UDFXALJUSA-N 494.638 4.727 30 40 JJEB COc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4)c(OC)c3)S2)cc1 14008714 BLPXNNQQQDLZPD-HZHRSRAPSA-N 489.553 4.613 30 40 JJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccco2)cc1OC 16741312 VZMROGVHSMXOBB-QFIPXVFZSA-N 451.475 4.839 30 40 JJEB C=CCn1c(S[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1 23043100 IRTMJWHDQSCVCY-WZONZLPQSA-N 492.626 4.564 30 40 JJEB C=CCn1c(SCc2nc(N)nc(Nc3ccccc3CC)n2)nnc1-c1ccccc1OC 23553920 IZTMVWCSCRDYIU-UHFFFAOYSA-N 474.594 4.505 30 40 JJEB O=C(O)c1ccccc1-c1ccc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)o1 30295620 LRLKPZZPMXLAIR-QQXSKIMKSA-N 469.505 4.620 30 40 JJEB Cc1ccc(C)c(/N=C2/NC(=O)/C(=C\c3ccc(O)c(I)c3)S2)c1 98087427 DEXDEMRILANDIC-CXUHLZMHSA-N 450.301 4.505 30 40 JJEB CCOc1nnc(NS(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2)s1 101667900 MXBKFNYEZZXMMU-AWQFTUOYSA-N 473.363 4.501 30 40 JJEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1 102401846 CNVSDCJWQUTDDU-IUKMQXEJSA-N 470.525 4.598 30 40 JJEB O=C(COc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1Br)Nc1ccccc1 408590860 INBHLTZLVQZFHH-ZMOGYAJESA-N 484.306 4.926 30 40 JJEB COCc1cc(C)nc(SCC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)c1C#N 408599866 NFVRHLDWHIPFFS-UHFFFAOYSA-N 460.559 4.700 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(O)c(OCC)c1 408849268 ZGXVQSAVVUHPKM-LJQANCHMSA-N 484.346 4.685 30 40 JJEB C#CCOc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl 409281205 MAENDXNPBKHWNB-UHFFFAOYSA-N 465.134 4.668 30 40 JJEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc2c(c1)OCO2 409326660 MVENBKOOOIRLAF-UHFFFAOYSA-N 454.324 4.818 30 40 JJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)OCCO5)CC(=O)O4)C2=O)cc1OC 604406005 XLPSHMXEOIWBLA-SSVUZXLWSA-N 486.476 4.532 30 40 JJEB biogenic C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1O 1531347780 WYPSUYIVAHUZDT-AFUMVMLFSA-N 470.367 4.827 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)n(-c4ccccc4)c3C)nnc12 2645249 GWCOGBKYMSXELI-UHFFFAOYSA-N 469.570 4.613 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(-c2ccccc2)cc1 4765387 MNEBSHCWBGSCNJ-FIMBPPNMSA-N 473.569 4.918 30 40 JJEB Cc1n[nH]c(O)c1[C@H](c1ccc(OCc2ccccc2C#N)c(Br)c1)c1c(O)n[nH]c1C 8782324 PNTILJZGFGLWRR-UHFFFAOYSA-N 494.349 4.554 30 40 JJEB COc1ccc(-c2oc(NC(=O)[C@@H](C)NC(=O)c3ccco3)c(C#N)c2-c2ccc(OC)cc2)cc1 9640044 BGQKOXMIBIMJQX-MRXNPFEDSA-N 485.496 4.852 30 40 JJEB C[C@H]1CCc2[nH]c3ccc(C(=O)Nc4ccc(S(=O)(=O)/N=C5\CCCCCN5)cc4)cc3c2C1 9765737 HJHXFMFBLZOJLK-KRWDZBQOSA-N 478.618 4.796 30 40 JJEB C=CCN1C(=O)/C(=C/c2cccc(OC)c2OCCCOc2ccccc2OC)SC1=S 12285259 RFLVVFQLCAXOOC-PGMHBOJBSA-N 471.600 4.939 30 40 JJEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 15228275 WVMAXAQASBEAPC-LZYBPNLTSA-N 461.268 4.651 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@@H]2c2ccc(C)cc2)cc1 16729545 KSSLRCAGWQPXLC-HXUWFJFHSA-N 462.527 4.754 30 40 JJEB Cc1cc(C)nc(N/C(=N\C(=O)CSc2ccccn2)NCCc2c[nH]c3ccc(Cl)cc23)n1 18077346 NUBQFETYNBWVQF-UHFFFAOYSA-N 494.024 4.542 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Cl)c1 20190420 FUPKDMYYWBRJKD-JOCHJYFZSA-N 456.970 4.659 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(CCCOC)c2C)nc2sc(C)c(C)c2c1=O 23559771 SFHLWWYJEVFQJA-UHFFFAOYSA-N 459.637 4.691 30 40 JJEB C=CCOc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1 58884170 DIHFWLACCYXGFI-QCCZVWFUSA-N 470.529 4.927 30 40 JJEB CCOc1ccc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc1OC 408750147 XRHNRIIZMYNESS-GZTJUZNOSA-N 480.327 4.590 30 40 JJEB COc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)ccc1OCC(=O)Nc1ccccc1 408961575 NKKOHWKQUAKGMM-HYARGMPZSA-N 477.517 4.743 30 40 JJEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1OC 409275389 JBACXOCCPATXNM-SFHVURJKSA-N 477.561 4.665 30 40 JJEB C=CCOc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531099680 OPSGOSJCAQEGAQ-CFRMEGHHSA-N 485.338 4.812 30 40 JJEB C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCN(C(=O)OCC)C3 2181087 IOOKEQMWINIZTN-UHFFFAOYSA-N 461.996 4.893 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)[C@]2(NC(=O)c1ccccc1F)C(F)(F)F 2389390 HUYYZIQXTAYAQZ-QHCPKHFHSA-N 478.417 4.686 30 40 JJEB O=C(O)C[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F)c1ccccc1 4074231 ANNOGLSZVUBRTH-DVECYGJZSA-N 459.473 4.663 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 9357832 YUUKQCYYDKDPJD-MHZLTWQESA-N 497.547 4.844 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2c([nH]c3ccccc32)c1=O 16890307 WRYXPFKWLBCYIP-UHFFFAOYSA-N 458.465 4.813 30 40 JJEB CCCCCCOc1ccc(C(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1OC 24751621 JDYBSMNKPJLKSW-UHFFFAOYSA-N 478.549 4.736 30 40 JJEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccccc3F)oc12 102743603 YYPWDVGFHMUVHM-HOGKFDNTSA-N 458.445 4.597 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102804055 MEAOLPJFZXIHGW-HOGKFDNTSA-N 493.357 4.865 30 40 JJEB CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(Cl)c1OCc1ccccc1C#N 408692079 CXHDRQIVUVYKEX-RGVLZGJSSA-N 493.947 4.594 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(Cl)cc1 408702631 MBMXVSMCOYWKCZ-FQEVSTJZSA-N 458.898 4.642 30 40 JJEB CCCOc1ccc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OCC 408893467 BWLNUMJZISBKHT-UHFFFAOYSA-N 453.579 4.934 30 40 JJEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(OCC(=O)O)c(OC)c2)S/C1=N\c1ccc(C)cc1 408913695 RIFRLVJAHHCBEQ-CRPHETDWSA-N 454.548 4.870 30 40 JJEB COc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1 409006611 JRQMKQFCDFRJOO-PXLXIMEGSA-N 459.527 4.604 30 40 JJEB CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccn3)c2C)SC1=Nc1ccc(N2CCOCC2)cc1 409225259 KENBABLVEUKKHZ-OOBWJGTRSA-N 487.629 4.950 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409357355 ITYUSANFELKUNE-HNNXBMFYSA-N 487.988 4.787 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409361771 QXWSNPFEKMKRRC-INIZCTEOSA-N 469.998 4.648 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Cl)c(O)c([N+](=O)[O-])c1 1531100046 WJMMXUYDHQDHMA-AFPJDJCSSA-N 479.718 4.606 30 40 JJEB Cc1cccc(NC(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc23)c1 1785525 ZEFGNDXGRFHIDM-MZJWZYIUSA-N 465.473 4.518 30 40 JJEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O 2128035 KCZFUCBGVWXEGK-WOJGMQOQSA-N 459.907 4.848 30 40 JJEB COc1cccc(/C=N/n2c(N)c(C(=O)Nc3cc(C)cc(C)c3)c3nc4ccccc4nc32)c1 2265876 DQLADUYKKRHXEJ-WKULSOCRSA-N 464.529 4.927 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccc(F)cc1)C(=O)[C@]2(NC(=O)c1ccccc1)C(F)(F)F 2395026 NJZZUQNNQHZYRT-DEOSSOPVSA-N 474.454 4.542 30 40 JJEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 2621209 KOKMHXHXVZWKGJ-QHCPKHFHSA-N 498.450 4.902 30 40 JJEB CCOC(=O)COc1c(Br)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC 9197236 FKIOGYDOLOTDJL-NUGSKGIGSA-N 490.181 4.830 30 40 JJEB CCCC[C@@H]1S/C(=N/N=C/c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O 9380011 PTTVGUDRVWHQJS-SNPIYUIBSA-N 455.580 4.737 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)nnc1-c1cccnc1 9875973 VQLOWQLBRXCBPP-UHFFFAOYSA-N 463.563 4.689 30 40 JJEB Cc1ccc(Cn2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc3ccccc3c2=O)cc1 9964002 DVWVKJMBQGGCCL-UHFFFAOYSA-N 486.572 4.931 30 40 JJEB COc1cccc(C(=O)N2CCN(c3oc(-c4ccc(COc5cccc(C)c5)o4)nc3C#N)CC2)c1 33011622 DRFNGJZMUYHPPY-UHFFFAOYSA-N 498.539 4.665 30 40 JJEB CC(C)c1nc(C(C#N)(C#N)CC(=O)c2cc3ccccc3oc2=O)c(C#N)c2c1CCCC2 95117601 QGEJKKJNBDHOTE-UHFFFAOYSA-N 450.498 4.620 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 102486694 XGTPSGYPRYRSNM-SBXHHDGASA-N 464.606 4.675 30 40 JJEB COc1ccc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(Cl)cc2)c(O)c1 102984300 YORFJEYAZCHQBO-YDZHTSKRSA-N 490.925 4.599 30 40 JJEB CCOc1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc(Br)c1O 408895391 HKXHHWHWKCAKOR-UHFFFAOYSA-N 490.394 4.613 30 40 JJEB C/N=C1/S/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)C(=O)N1C 408929711 MUOMIAOXMWBQFR-MDRWVBAWSA-N 465.344 4.708 30 40 JJEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408931437 LOTIJECMBHHWEX-PCLIKHOPSA-N 478.461 4.891 30 40 JJEB COc1ccc(/C=C2\S/C(=N\c3ccc4c(c3)OCO4)N(c3ccc4c(c3)OCO4)C2=O)cc1 408975994 OJGBMXKQYQCQJM-VMVWHQOCSA-N 474.494 4.961 30 40 JJEB CCOc1cc(Br)c(C[C@H]2S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc1OC 409149838 SBBILTXWCLJWRF-KSHDEOPHSA-N 479.396 4.669 30 40 JJEB CCN(CC)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(C)c(Cl)c3)c(=O)c2C#N)cc1 409206916 REKDSKUXOPCLNX-LCYFTJDESA-N 462.937 4.781 30 40 JJEB COc1cccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1OCC(=O)Nc1ccc(F)cc1 409215633 CQIYXFWAJMBABC-GFSFEPBKSA-N 485.581 4.941 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409355596 DHHYKNXCWLXWOY-JOCHJYFZSA-N 481.597 4.770 30 40 JJEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NC[C@@H]3CCCO3)c2C#N)cc1 630498 OTBVXGRYOXTEHX-NRFANRHFSA-N 459.571 4.683 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(Nc3ccccc3)s2)n(Cc2ccco2)c1C 8718524 AEPWXVFIKKDSPQ-UHFFFAOYSA-N 464.576 4.944 30 40 JJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 9460761 WSKIAMAXQNXAGW-OAQYLSRUSA-N 477.388 4.921 30 40 JJEB CCCN(Cc1nnc(-c2ccco2)o1)[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 9739177 QZAURQFRPNFPMJ-HNNXBMFYSA-N 453.568 4.771 30 40 JJEB CCCC[C@H](CC)C(=O)/N=C(\NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1 10059711 FTPPGGDOOVXVPB-IBGZPJMESA-N 464.614 4.927 30 40 JJEB CCc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nc3ccccc3c2=O)cc1 11200039 VTMCDSMIRXWLLN-UHFFFAOYSA-N 468.582 4.987 30 40 JJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 13059382 QBHYBIWLGUIKKD-AVRWGWEMSA-N 455.514 4.689 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 14133821 IZUNPGRYZCSIMV-OAQYLSRUSA-N 484.025 4.975 30 40 JJEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1cc(O)ccc1Br 15930722 XNSCNTRUEWCZQZ-ZSOIEALJSA-N 454.143 4.809 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccccc2)cc1OC 17045755 HUAVMMRCZCUMBJ-BTYIYWSLSA-N 470.451 4.730 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(O)cc3)c2c1 35164953 RQUDRVHGCJQOPR-VWLOTQADSA-N 468.509 4.703 30 40 JJEB COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1O 38162643 MICSSXKPGQCJJY-BHGWPJFGSA-N 451.822 4.514 30 40 JJEB CSc1nc(C)c(C(=O)CSc2nc(C)c(C(=O)Nc3ccccc3)cc2C#N)cc1C#N 89534605 VUZFKYZTEAIRDL-UHFFFAOYSA-N 473.583 4.786 30 40 JJEB CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2ccc(COCC(F)(F)F)cc2)c1 102783943 USFNHIJLEPAGTR-SGWCAAJKSA-N 497.539 4.611 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2)cc1C 102873669 SFVRXDIGFWNFDP-NPJIAGGLSA-N 464.606 4.937 30 40 JJEB N#CCOc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409296801 JEZDJWUFMFGRDS-UHFFFAOYSA-N 493.401 4.775 30 40 JJEB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccc(C#N)cc2)c(OC)c1 409375835 PUGUBFBDCKRWNK-HSZRJFAPSA-N 461.543 4.914 30 40 JJEB COC(=O)[C@H](C)n1c(C)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 409404876 RGRJRVPDFHDRFV-IBGZPJMESA-N 464.525 4.943 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccncc2)c1C 1531230289 RADMPTORASWRFJ-VULFUBBASA-N 464.367 4.796 30 40 JJEB CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1 2260465 FHVVQFCHCAWETK-UFWORHAWSA-N 471.174 4.501 30 40 JJEB CCOC(=O)[C@@](NC(=O)c1ccc(F)cc1)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F 2287031 QDBLIYMRTDKIQT-OAQYLSRUSA-N 483.487 4.691 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9273001 DZDODMCOOINDQK-QFIPXVFZSA-N 472.453 4.554 30 40 JJEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2c(F)cccc2Cl)c([N+](=O)[O-])c1 9403173 ZMZPSFZBEULSLQ-FSJBWODESA-N 478.889 4.643 30 40 JJEB CCOC(=O)[C@@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@H]21 9462488 HCYYIRCJIHTTLP-NBCVKUGOSA-N 473.529 4.651 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccccc3F)ccc2O1 9471398 KZEOXQOCBPLVPA-GKVSMKOHSA-N 457.501 4.970 30 40 JJEB Cc1cccc(C)c1-n1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc2c1=O 9510151 PHUOPRPXTBVGJV-UHFFFAOYSA-N 485.525 4.513 30 40 JJEB Cc1ccc(C(C)C)c(OCc2n[n+](CC(=O)c3ccc4c(c3)OCCO4)c3n2CCCCC3)c1 15228482 JNNZOFHRJZVCQS-UHFFFAOYSA-N 476.597 4.562 30 40 JJEB N#Cc1c(NC(=O)CSc2nc(-c3ccc(Br)cc3)n[nH]2)sc2c1CCCC2 19927814 OUOALLHGYQRKKC-UHFFFAOYSA-N 474.409 4.777 30 40 JJEB Cc1cc(C)cc(NC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)c1 61899894 CEHUSIMJNCJASZ-VWLOTQADSA-N 490.611 4.815 30 40 JJEB CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N/c1ccc(N2CCOCC2)cc1 100500521 LYHVQDQMNWOLSM-VHPLVOQASA-N 452.605 4.517 30 40 JJEB C#CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OC 408573088 SLKRFPMQTAOCHR-FQEVSTJZSA-N 472.954 4.668 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 408629438 BEUHCTRZYCSTCO-UHFFFAOYSA-N 450.560 4.702 30 40 JJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(Br)cc1 409356547 HTDRUHJAMGCZSA-UHFFFAOYSA-N 489.395 4.545 30 40 JJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccc(Cl)c(Cl)c1 409364329 XGXSBYOYWSZINK-UHFFFAOYSA-N 470.312 4.879 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccccc1Cl 1529314921 FXJDEFUSSKAETA-MHSZYDKQSA-N 476.960 4.705 30 40 JJEB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C#N)cc4)c3N2)cc1OC 3012477 KBLGOEGKIHKVQN-FXAWDEMLSA-N 471.439 4.685 30 40 JJEB CCOC(=O)c1c(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)sc2c1CCCC2 3154867 VDFSOLKBQJJZJP-INIZCTEOSA-N 499.351 4.937 30 40 JJEB COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 3664621 CSNDNKVWOBSGNZ-IBGZPJMESA-N 487.434 4.568 30 40 JJEB CCOC(=O)c1c(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)sc(C(C)=O)c1C 6089449 LTZXPUQLMYNIGB-UHFFFAOYSA-N 467.572 4.895 30 40 JJEB C=CCOc1c(Br)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1Br 16138433 UREOMPPPUCGVPW-UFWORHAWSA-N 456.094 4.526 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(CC)CC)cc1 20219857 GECRYMPMSGTSAB-DEOSSOPVSA-N 492.572 4.760 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(F)cc1 20358363 VKZYKQZFVNZMHU-DEOSSOPVSA-N 468.569 4.781 30 40 JJEB C[C@@H](C(=O)N(C)C/C(O)=N/c1ccccc1C(F)(F)F)N1CCN(c2cccc(Cl)c2)CC1 24835020 CTDMDOZSGFGQEK-INIZCTEOSA-N 482.934 4.616 30 40 JJEB O=C(O)c1ccc(N2C(=O)C[C@H](S/C(=N\c3ccc(Cl)cc3)NCc3ccccc3)C2=O)cc1 100080364 NCNHKDUUTKIJKB-NRFANRHFSA-N 493.972 4.881 30 40 JJEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1 102487919 SYUMPUIDLXDWAB-NKHPTUSLSA-N 492.616 4.562 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1 102930317 SRIOKXBTYSHAEI-GROYHEBESA-N 471.332 4.541 30 40 JJEB CN1/C(=C\C(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)C(C)(C)c2ccccc21 102939178 WEALQJFVLGAKMF-JLPGSUDCSA-N 477.542 4.890 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)ccc1OCC(N)=O 408909959 FTPBUQYNPAVZHP-LKDLRLLFSA-N 467.591 4.518 30 40 JJEB CCOc1cc(/C=N/n2cnnc2)cc(I)c1OCc1ccc2ccccc2c1 409080299 MVWHOXMNPLKPDQ-RPPGKUMJSA-N 498.324 4.896 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OCC)c2)cc1 1019953 OLMVDPLOBWJCDF-XMMPIXPASA-N 458.514 4.658 30 40 JJEB COc1cc(C)c(/C=C/C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c(C)c1C 1280390 HIZIDNYOIHJUDB-UVIRAJKCSA-N 452.571 4.704 30 40 JJEB biogenic CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@H](C(C)=O)[C@@H]1c1cccc(F)c1 6074044 AXNLABOGSQCXJJ-DNVJHFABSA-N 460.343 4.987 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccccn2)cc1 6156994 CYDQUXJICSKUCQ-FQEVSTJZSA-N 465.303 4.636 30 40 JJEB CCN1C(=O)/C(=C\c2cc(I)c(OC)c(OC)c2)S/C1=N/c1ccccc1 6565999 NOJYNUFNFGYQEI-LBCNESNHSA-N 494.354 4.932 30 40 JJEB COc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccccc2C#N)nc2cc([N+](=O)[O-])ccc21 9127614 FDVBGMANDIZMOB-HNNXBMFYSA-N 473.514 4.933 30 40 JJEB COc1cccc(/C=C2\Oc3c(CN4CCCC4)c(O)c(CN4CCCC4)c(C)c3C2=O)c1OC 11865251 IWQOQDRXYBIVOA-HAHDFKILSA-N 478.589 4.526 30 40 JJEB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 12140041 KYBZHCDMGGODKI-UHFFFAOYSA-N 488.594 4.755 30 40 JJEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1 14155117 WPDUCSFZEAOLHA-UHFFFAOYSA-N 483.977 4.617 30 40 JJEB N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)N(Cc2ccco2)Cc2cccs2)CC1 25303674 QIGAJHSABNDJNU-UHFFFAOYSA-N 462.531 4.906 30 40 JJEB C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 33422246 KSUVWLZABDBKJO-QHCPKHFHSA-N 478.618 4.883 30 40 JJEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1 102529453 FLQMPLTZZOWLRH-NKHPTUSLSA-N 476.617 4.726 30 40 JJEB O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2 102800464 AQEJAQVUVIPGKR-AYWGPLOBSA-N 461.901 4.733 30 40 JJEB CC(=O)O[C@@H]1C[C@@H]2[C@H](/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3/C=C/1C)C2(C)C 107428398 WTURHHSEHGCTBS-OYAFFBGYSA-N 480.601 4.668 30 40 JJEB biogenic,in-vitro CCc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(OC(C)=O)cc3Br)S2)cc1 408762680 QCVBANCTLUIEPL-GRSHGNNSSA-N 475.364 4.837 30 40 JJEB CC[C@H](C)Oc1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1 408928913 FYMTXFTXTBWGGK-WXLONWKDSA-N 451.592 4.934 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 409126258 NKVUTXMOOGARLG-HXUWFJFHSA-N 487.911 4.531 30 40 JJEB COc1cccc(/C=N/n2c(N)c(C(=O)Nc3cc(C)ccc3C)c3nc4ccccc4nc32)c1OC 2337074 AXLKQWIAUQERGL-FJEPWZHXSA-N 494.555 4.935 30 40 JJEB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)c3ccccc3n2)cc1OC 2635871 CTEBZAZBDGNSBH-UHFFFAOYSA-N 467.481 4.586 30 40 JJEB O=C(/C=C/c1ccc([N+](=O)[O-])cc1)/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21 3169387 QMSWDFYGWNFFHS-LZVJJATBSA-N 463.291 4.602 30 40 JJEB CCCc1cc(=O)[nH]c(N/N=C/c2ccc(OCc3c(F)cccc3Cl)c(OCC)c2)n1 6143449 QPHSLHYSTDTPAY-LGJNPRDNSA-N 458.921 4.939 30 40 JJEB CC(C)c1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 9076253 RKSUALAWWBZFRC-SPNSGGJLSA-N 474.601 4.510 30 40 JJEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)O)CC(=O)N2CCC23CC4CC(CC(C4)C2)C3)cc1 9805689 QDPUNZYSGKEVRM-CPHBLVAVSA-N 484.618 4.876 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1 17045255 ZKMBHFUXQYIMCW-HXUWFJFHSA-N 464.345 4.925 30 40 JJEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@H](C)c1ccc(CC(C)C)cc1 32777103 AEXMAQHHFSCIFW-OAQYLSRUSA-N 469.699 4.661 30 40 JJEB O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)o1 38534774 FWOIPKUCTQRGMT-GYOGRMKZSA-N 488.499 4.871 30 40 JJEB CC/N=c1/scc(-c2ccccc2F)n1/N=C/c1ccccc1I 102960652 UMWGCVPUIFSUBC-CDAKEAGWSA-N 451.308 4.763 30 40 JJEB BrC(=C\c1ccccc1)/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 408720483 QZZUTVPJMQSPNL-KORBYOJDSA-N 470.419 4.686 30 40 JJEB C=CCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)cc2C)C1=O 408893568 BEDUZMVPLZGTQP-WJDWOHSUSA-N 475.726 4.642 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cn(CC#N)c2ccccc12 1531144756 GYTNWMNQFCMDJW-ZMFRSBBQSA-N 462.351 4.817 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC#N)c2ccccc12 1531264714 CYYXFMZSMJUXBB-VULFUBBASA-N 462.351 4.862 30 40 JJEB CCOC(=O)CCc1c(C)nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)c(C#N)c1C 6089285 BEOCUDOWFDVZEZ-UHFFFAOYSA-N 482.631 4.609 30 40 JJEB C=CCc1ccccc1OCCOc1ccc(C)cc1/C=c1\sc2nc3ccccc3n2c1=O 8985199 ZEINAJUFYGFQLL-ITYLOYPMSA-N 468.578 4.952 30 40 JJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OS(=O)(=O)c4ccccc4)c3C)C1=O)cn2C 8992003 SDMFWJIBYKOULN-ZMOGYAJESA-N 475.522 4.879 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(F)cc3)ccc2O1 9311932 ZYMDKEKLBJQZDW-GKVSMKOHSA-N 457.501 4.970 30 40 JJEB O=C1N/C(=N\c2cccc(Br)c2)S/C1=C\c1cc(Br)c(O)c([N+](=O)[O-])c1 9720892 JOOLTHCGBRGAEF-MLPAPPSSSA-N 499.140 4.717 30 40 JJEB Cc1ccc(C)c(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2/N=C/c2ccccn2)c1 12600528 KBVLXGKYJJMAFQ-LVFXRLNESA-N 455.543 4.674 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 13571313 NICSPSSDMLAASA-QHCPKHFHSA-N 460.486 4.648 30 40 JJEB C=C(C)COc1cc2oc(=O)c(CC(=O)NCc3ccc(NC(C)=O)cc3)c(C)c2cc1Cl 13626765 XQAAQTUIWPCVSO-UHFFFAOYSA-N 468.937 4.527 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccc(OC)cc2)cc1C 16729655 UKKSFEUMKOZLNB-RUZDIDTESA-N 480.605 4.713 30 40 JJEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc([N+](=O)[O-])c1O 18196096 KRCJAQRFONUZSC-JOCHJYFZSA-N 460.490 4.676 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(CC)CC)c1 20264358 FWJIOWMEXSRFAO-QFIPXVFZSA-N 456.608 4.847 30 40 JJEB CCN1CCN(c2ccc(C(=O)/C=C/c3cnn(Cc4ccccc4Cl)c3)cc2F)CC1 25062202 JUXNHBJVPHXEMM-JXMROGBWSA-N 452.961 4.762 30 40 JJEB O=C(CSc1cccc2cccc(Cl)c12)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 35392650 CXMORSBTKFGCRY-UHFFFAOYSA-N 474.007 4.695 30 40 JJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(Cc4ccccc4)c(=N)c32)cc1OC 101118218 RXGDXVPHNXZPIM-QHCPKHFHSA-N 471.557 4.596 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1C 107999126 VIZCPVAVFNJSJW-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1Cl 408566697 FZFBPWKZJVYDMX-FQEVSTJZSA-N 460.943 4.913 30 40 JJEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 409275827 LTZYHFSMHUFWPG-MRXNPFEDSA-N 495.457 4.905 30 40 JJEB CCOC(=O)COc1ccccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409280833 LCVCWGQNZIXPEK-UHFFFAOYSA-N 467.481 4.634 30 40 JJEB C#CCOc1c(CC=C)cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC 409311582 AYVKOXLRQIXVRD-UHFFFAOYSA-N 494.389 4.743 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409342508 GLASRRNAODZTQH-AWEZNQCLSA-N 490.416 4.993 30 40 JJEB CCOc1ccc(/C=N/N2C(=O)c3ccccc3N[C@@]2(C)c2cccc([N+](=O)[O-])c2)cc1OC 3663794 HRPIMPBBDROFET-HLHNIQGOSA-N 460.490 4.777 30 40 JJEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O 8438433 PJORLPZIFIIVEM-ZHZULCJRSA-N 485.558 4.655 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C)cc2)cc1 8740585 KKVZXZSYILHCEM-HXUWFJFHSA-N 492.553 4.728 30 40 JJEB O=[N+]([O-])c1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1 8916777 HWPOGNYEAHFYBG-ZXVVBBHZSA-N 496.531 4.532 30 40 JJEB N#CC1(NC(=O)CSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)CCCCC1 9127046 LZIRVRNKJCOKAP-UHFFFAOYSA-N 486.523 4.783 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OC)cc2)cc1 9271113 MQBYSQJTHPQWQI-FQEVSTJZSA-N 450.516 4.560 30 40 JJEB COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC(C)C)[nH]c(=O)c32)c1OC 9608756 VYDSSDKQQLCOMU-SFHVURJKSA-N 469.607 4.736 30 40 JJEB CCCC[C@H]1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O 13750231 YXPKRHPWUNOSFX-FTTRISJGSA-N 455.580 4.737 30 40 JJEB COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 14606092 QIJNNNHDRVMLHR-SANMLTNESA-N 465.569 4.595 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)c1 20265092 IRJSYZDSSZUMHE-HSZRJFAPSA-N 454.542 4.535 30 40 JJEB O=S(=O)(N/N=C1/C[C@H](c2ccccc2)Oc2ccccc21)c1ccc(Br)cc1 33546656 VNWTYPOBKJWJPR-GKYQZKGUSA-N 457.349 4.656 30 40 JJEB C#CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1OCC 59135506 JRPRZDUJZHNTRN-MHWRWJLKSA-N 487.281 4.506 30 40 JJEB CCCCCCCCCCCCCCCCNc1nc(=O)n([C@H]2O[C@@H](C)[C@@H](O)[C@@H]2O)cc1F 73417502 CYDFAUMGIFQYHF-OHCHIEETSA-N 469.642 4.915 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)cc1 101287829 UUZCBDKQDIVKSH-ZHHPLPSFSA-N 460.917 4.922 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102863629 WJHDQOVWVZZYQZ-LFVOPCPISA-N 493.522 4.901 30 40 JJEB CCOc1cc(Br)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1O 409166306 DFMGXRIZVNIZME-CAOOACKPSA-N 459.321 4.662 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2806058 UXJMVWSNCRUMAR-AOMKIAJQSA-N 452.532 4.971 30 40 JJEB C=C(C)COc1cc2oc(=O)c(CC(=O)Nc3ccc(C(=O)OC)cc3)c(C)c2cc1Cl 9340912 QCBVBSRLDOOSFL-UHFFFAOYSA-N 455.894 4.678 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@@]2(NC(=O)c1ccccc1F)C(F)(F)F 9463827 GEAHRHCWKYNWNF-XMMPIXPASA-N 474.454 4.542 30 40 JJEB C=CCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc(OC)cc1 14119845 BVAXOTNCHRVSCP-UHFFFAOYSA-N 478.496 4.801 30 40 JJEB COc1ccc(CCNc2nc(Cl)c(C#N)c3c2CN(Cc2ccccc2)CC3)cc1OC 20812952 VOBCHHDGZHFOIH-UHFFFAOYSA-N 462.981 4.837 30 40 JJEB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)/C=C/c3cccc(Br)c3)c2C#N)C1 25390404 JWHYLFHCCJETAL-STMXVASLSA-N 459.365 4.702 30 40 JJEB C[C@H]1Cc2cc(C(=O)Nc3ccc(C4(C#N)CC4)cc3)ccc2N1S(=O)(=O)c1ccccc1 225850175 CVJIIGQAHQGITI-SFHVURJKSA-N 457.555 4.634 30 40 JJEB Cc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2C)cc1Br 251155632 HMTCPGIHOSABPW-HBDAECRYSA-N 478.390 4.552 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 408620080 MUCPWWIMKGMSKG-UHFFFAOYSA-N 454.523 4.533 30 40 JJEB COc1cc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)cc(I)c1O 408723745 IBZSDXHASGDYCG-CXUHLZMHSA-N 480.327 4.514 30 40 JJEB CC/N=C1\S/C(=C\c2cc(OCC)c(O)c(Br)c2Br)C(=O)N1CC 408850338 LQVXNCWLMFVXLN-OLXGEXDQSA-N 478.206 4.628 30 40 JJEB COc1cc(OC)c(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc1Br 408851206 ACRPXHBVSJXMGI-NVMNQCDNSA-N 463.353 4.675 30 40 JJEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OCC 408985136 VRHUONYDTLXMHN-PDGQHHTCSA-N 499.361 4.641 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(OC)c2)S1 409078785 DBMIAQJGASKXEC-STZFKDTASA-N 499.560 4.761 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cn(Cc3cccc(F)c3)c3ccccc23)C1=O 409079598 LCIJDOXUEIIZPX-BKUYFWCQSA-N 478.545 4.786 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1cccc(Cl)c1 409134085 VQJZIRLAPXJAAR-QFIPXVFZSA-N 483.948 4.782 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)C(=O)O)c2ccccc12 409323979 QMPLGBADKMIVEH-OAHLLOKOSA-N 495.377 4.984 30 40 JJEB C=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OC)c1O 409327441 UBFMAVFFHRKYMP-UHFFFAOYSA-N 470.367 4.827 30 40 JJEB COc1cccc(/C=N/n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)c1 2376087 CZKCUQANSHGAKR-OCSSWDANSA-N 468.561 4.678 30 40 JJEB Cc1ccc(Nc2nc(N/N=C/c3ccc(Br)cc3)nc(-n3nc(C)cc3C)n2)cc1 8385129 PFAOPIGEHAHJGF-ZMOGYAJESA-N 477.370 4.935 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 9239921 AXNUAAJAABDUQA-DEOSSOPVSA-N 458.514 4.576 30 40 JJEB Fc1ccc(COc2ccccc2/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1 9434371 IMWWTQDDRHSXLY-MTDXEUNCSA-N 460.557 4.841 30 40 JJEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)ccc1OCC(=O)O 9957365 IXOAMJSMCLTFIC-WTTGCPTKSA-N 474.538 4.963 30 40 JJEB COc1ccc(-c2cnc(N3N=C(c4ccccc4)/C(=N/Nc4cccc(C(=O)O)c4)C3=O)s2)cc1 13942336 ISECWEUOGGGRJG-FAJYDZGRSA-N 497.536 4.736 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccc(Cl)cc1 14069613 IZUMQBFGUHHKEV-UHFFFAOYSA-N 456.955 4.692 30 40 JJEB COc1ccc(C)cc1N/C=C1/C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O 20575928 GDKCVYXLTHZGJV-NDENLUEZSA-N 458.536 4.690 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2ccc(NC(C)=O)cc2)ccc1Cl 25327883 NBYGJQVQSCAXSL-UHFFFAOYSA-N 498.004 4.610 30 40 JJEB N#Cc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)Nc3ccccc3)c2)cc1 33265126 BLGRKNXHPQGWQQ-UHFFFAOYSA-N 453.527 4.727 30 40 JJEB Cc1csc([C@H](C#N)C(=O)CN2CCC(Cn3c(COc4ccccc4)nc4ccccc43)CC2)n1 36708929 RXACOEGMIPNPIA-HSZRJFAPSA-N 499.640 4.969 30 40 JJEB CCCCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)cc1OC 101391186 MCPMMVQZESKUKQ-UHFFFAOYSA-N 459.546 4.934 30 40 JJEB CC(=O)C(=N/Nc1ccccc1C)/C(C)=N/CC/N=C(C)/C(=N\Nc1ccccc1C)C(C)=O 101400439 DRQMNKDRMPJMLP-OQNVTZNCSA-N 460.582 4.639 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)c(C)c1 103129414 LKVGYTRXMVERQU-IUKMQXEJSA-N 472.541 4.896 30 40 JJEB C#CCOc1ccc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc1OCC 408634124 PKTJVXQHZHUQDT-UYRXBGFRSA-N 455.923 4.754 30 40 JJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc1OCC 408910828 LOQAIHCDKCLVSV-MDIFQPDJSA-N 454.548 4.569 30 40 JJEB CCOc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409301443 FSZSQTSTBPACFG-AWEZNQCLSA-N 458.356 4.962 30 40 JJEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)cc1 2103232 CQVJIJCBWVJYED-JJFYIABZSA-N 476.481 4.694 30 40 JJEB biogenic C=CCSc1nnc2n1-c1nnc(SCC=C)n1-c1sc3c(c1-2)C[C@](C)(CC)OC3 2357650 CLPLPRCMXCQSHF-FQEVSTJZSA-N 458.638 4.688 30 40 JJEB CC(C)n1cc(C(=O)c2ccccc2OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc(C#N)c1=O 3280550 MQCFEWSRJWJXMF-UHFFFAOYSA-N 484.339 4.856 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 9008510 YRMJTTGZZNIZCE-MOBKVPTQSA-N 489.399 4.932 30 40 JJEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc(OC)c1O 9310234 OJAKWKALISBMDH-MFKUBSTISA-N 457.494 4.528 30 40 JJEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2 9459490 RIYQMNUPROTRRO-XMMPIXPASA-N 475.928 4.932 30 40 JJEB Cc1ccc(-n2nc(C)c(/C=N/N3C(=O)c4cccc5c([N+](=O)[O-])ccc(c45)C3=O)c2Cl)cc1 9634738 LCJCFZSMLSVRPP-RPPGKUMJSA-N 473.876 4.834 30 40 JJEB COc1ccc(/C(C)=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 12529292 NWUXALSFFUNXOX-MFYUCYCASA-N 498.914 4.708 30 40 JJEB O=C(Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)c1ccc(COc2ccccc2)cc1 13056597 HHDVPAFPSKCQFQ-UHFFFAOYSA-N 477.586 4.769 30 40 JJEB C=CCOc1ccc(C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2cccc(Cl)c2)cc1 27663669 ZRFOHHRQKLMTMP-HSZRJFAPSA-N 475.932 4.901 30 40 JJEB CCOc1ccc(C(=O)C2=CN(c3cccc(OC)c3)c3cc(F)ccc3S2(=O)=O)cc1 32984447 FEASAHQIIXFYFQ-UHFFFAOYSA-N 453.491 4.883 30 40 JJEB CCCCCCCCCCCCCCCCOC[C@@H](COS(C)(=O)=O)OS(C)(=O)=O 100310187 UHSKKATYJIRNMY-NRFANRHFSA-N 472.710 4.805 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OC 408763335 SDEJKMJLAWSPCI-UYRXBGFRSA-N 471.376 4.924 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O 408919336 WOLFPSRHFUDHIN-KGENOOAVSA-N 464.499 4.580 30 40 JJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccccc1C#N 409101667 QIGSIYJOOHNSHC-BRJLIKDPSA-N 482.294 4.658 30 40 JJEB COc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(Cc3ccc(C(=O)O)cc3)C1=O)OCO2 409103968 XRPFMHHCCURZAZ-GPCIKNGISA-N 488.521 4.926 30 40 JJEB C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3cccs3)c3c(CC)cccc23)C1=O 409127390 DCHRWSOBVAAXNO-NDENLUEZSA-N 465.600 4.804 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OC(C)C 1531275197 DXFIKHLGMNPUFR-FSJBWODESA-N 473.327 4.689 30 40 JJEB CCc1ccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2CC)cc1 903541 TUVYGEYPJRTPLW-UHFFFAOYSA-N 481.647 4.982 30 40 JJEB COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O 1414751 NMMGBFHRVSDJRO-VWLOTQADSA-N 486.499 4.842 30 40 JJEB Cc1nn(CSc2nnc(C)n2/N=C/c2ccc(Cc3ccccc3)s2)c(C)c1[N+](=O)[O-] 2733164 BCQSECCKGMZZMA-WSDLNYQXSA-N 467.580 4.592 30 40 JJEB CSc1nc(C)c(C(=O)c2sc3nc(C)c(C(=O)Nc4ccccc4)cc3c2N)cc1C#N 3201671 FNZZQXLZWRVLDH-UHFFFAOYSA-N 473.583 4.967 30 40 JJEB N#Cc1cccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c1 3323422 RLLIFPOZPSTMFZ-UHFFFAOYSA-N 497.882 4.653 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(-c2ccccc2)cc1 4765413 MNEBSHCWBGSCNJ-YRSQORNKSA-N 473.569 4.918 30 40 JJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2C#N)C1 9908180 LJADCZUYYVVDSS-OAHLLOKOSA-N 468.579 4.768 30 40 JJEB CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 11859795 ONJNWEFFNSZXOW-HWYZMAPZSA-N 485.812 4.784 30 40 JJEB COc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c(OC)c1 12529141 RTJBJQRPTCJDED-YDZHTSKRSA-N 490.925 4.512 30 40 JJEB Cc1ccsc1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 12564425 RCKKUZBJLNSQJJ-RGVLZGJSSA-N 450.929 4.865 30 40 JJEB COC(=O)/C(=N\Nc1ccccc1Cl)Sc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1 13143779 CPVQHCRYMVLZRE-OJXDBOMFSA-N 493.976 4.693 30 40 JJEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1cc(-c2ccco2)nc2ccccc12 15904696 ISSYAEQKUGMFBL-UHFFFAOYSA-N 488.569 4.998 30 40 JJEB CCOc1c(Br)cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc1OC 59474908 XRABOWSLYGEXDB-RPPGKUMJSA-N 479.330 4.738 30 40 JJEB Cc1cc2ccccn2c1C(=O)c1ccc(N/N=C2\C(=O)N(C(C)C)c3ccccc32)c([N+](=O)[O-])c1 102255600 ZMAHLFKQNVHBBA-OLFWJLLRSA-N 481.512 4.958 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1C 102505422 VIURUCDQQGEMHQ-NXLSWJSLSA-N 468.569 4.686 30 40 JJEB COC(=O)c1cccc(-c2cccc(N/N=C3\C(=O)N(c4ccc(C)c(C)c4)N=C3C)c2O)c1 113749253 GFBMVYONHLIMFU-NFFVHWSESA-N 456.502 4.653 30 40 JJEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)ccc1OCC(N)=O 408914138 VQDIBQWEHQHXGW-JPGQBBHXSA-N 487.581 4.925 30 40 JJEB C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3C)=C(C(=O)OCC)C2=O)cc1OCC 409053266 BORFNRASRSMBLF-JWGURIENSA-N 493.581 4.820 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC#N)c2ccccc12 409292524 GYTNWMNQFCMDJW-UHFFFAOYSA-N 462.351 4.817 30 40 JJEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1NC(=O)c1ccccc1 409407935 WDPLBWDZVJEHRG-UHFFFAOYSA-N 461.525 4.748 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(F)c1 4786547 ZKHGGSHMHVVSED-PNDGYVOYSA-N 469.553 4.705 30 40 JJEB CCN1C(=O)/C(=C\Nc2ccccc2)S/C1=N/Nc1ncc(CC(=O)Nc2ccccc2C)s1 5733905 ORHBTWLKIAHHFT-WXJBHLQESA-N 492.630 4.864 30 40 JJEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(OCC(=O)O)cc1)C1=C(CC(C)(C)CC1=O)N2 12349163 LQNFAAAKYQCNKQ-XMMPIXPASA-N 457.530 4.845 30 40 JJEB C=CCOc1cccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)c1 26119240 QTOLGYOHYRTESL-UHFFFAOYSA-N 460.621 4.646 30 40 JJEB CCCCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OCC)cc2)n(C)c1=O 97954638 VMKTUQXJICMWTB-FQEVSTJZSA-N 481.641 4.834 30 40 JJEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 101502676 RVBMHYDVZTXGQJ-MOBKVPTQSA-N 491.887 4.833 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccc(C(C)C)cc1 102522598 SIGNWCLYCQVWLN-MRJHHRETSA-N 455.624 4.647 30 40 JJEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1 108220706 ATNZKHRERSASEV-UHFFFAOYSA-N 486.981 4.604 30 40 JJEB O=C1/C(=C/c2ccc(N3CCCC3)cc2)SC(=Nc2ccccc2)N1CCCN1CCOCC1 408961948 VXHOQOCILBELOW-BEUUIEDKSA-N 476.646 4.613 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(C)cc2)c(Br)c1 409145537 QFWYLNKFHCZXPF-NRFANRHFSA-N 498.373 4.801 30 40 JJEB COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1 409152723 LBIZBQSLZZGJQC-OYKKKHCWSA-N 499.548 4.821 30 40 JJEB C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409333405 SGGPNBUWOXJTPN-CQSZACIVSA-N 457.943 4.809 30 40 JJEB COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4OC2)C3=O)cc1OC 8789743 BGXLVZDFTPQTJG-PPDIBHTLSA-N 470.477 4.901 30 40 JJEB biogenic COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccccc1 9019855 YAFBJKBLPSXDDE-RUZDIDTESA-N 457.526 4.799 30 40 JJEB C=CCn1c(S[C@H](C(=O)N(C)C)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 9125943 XWWPHJYVIPVINI-QRWLVFNGSA-N 453.633 4.690 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 9271081 XINWKKUAQOSCRQ-OAQYLSRUSA-N 480.542 4.569 30 40 JJEB C=CCn1c(SCC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)nnc1-c1ccncc1 9647329 LSTJGDVWTKLFHF-QFIPXVFZSA-N 469.570 4.785 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OC)c(OCCCC)c2)S/C1=N/S(=O)(=O)c1ccccc1 9971368 HRACUNJFPLDRMG-WFXBMRRRSA-N 486.615 4.721 30 40 JJEB Cc1cccc(C)c1-n1c(SCC(=O)Nc2ccc(CC#N)cc2)nc2ccccc2c1=O 13109143 QPUZMOKYARJJBG-UHFFFAOYSA-N 454.555 4.799 30 40 JJEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nc(O)c32)cc1 16953598 JJEDZARLLVEOEP-FQEVSTJZSA-N 490.541 4.956 30 40 JJEB CCOc1cc(Br)cc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)c1O 17155015 KKCRVNOOIOYCMN-JQBWMORPSA-N 477.380 4.804 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC=C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 24116226 YBXSVTHRQVYWGX-SANMLTNESA-N 490.600 4.655 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)c1 101313879 UEGQSIXLDDPADS-UUALVTFQSA-N 497.547 4.687 30 40 JJEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1 102641735 SYUMPUIDLXDWAB-KXCNXCNDSA-N 492.616 4.562 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102926192 VFUSSJHZUFXKOR-WOOAAIBNSA-N 493.522 4.901 30 40 JJEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 104137412 OEBVQEJJJNANAW-AYWGPLOBSA-N 479.916 4.992 30 40 JJEB COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 408914877 ZJCIPWIXEUDJSO-UHFFFAOYSA-N 465.864 4.968 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc(O)c2)cc1OC 870746 ALCASMRJUTVXAA-NFQMXDRXSA-N 491.584 4.970 30 40 JJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2cccc(C#N)c2)cc1 3267203 VUXFJOXZJHBQFD-NTCAYCPXSA-N 478.508 4.615 30 40 JJEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc(Cl)cc1NC(=O)c1cccs1 8884416 BOKHMVYJEABDOA-UHFFFAOYSA-N 489.962 4.703 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)nnc1-c1ccccc1OC 8943218 VSJLPXBJJCPZIA-LJQANCHMSA-N 466.607 4.712 30 40 JJEB O=C1N/C(=N\N=C\c2ccccc2OC(F)F)S[C@H]1Cc1ccc(SC(F)F)cc1 12192163 HCFKCVPPKKUMMP-CJEGQJQSSA-N 457.474 4.767 30 40 JJEB C=CCN(C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1nc2c(s1)CCCC2 13149876 SRSCWVFNCCUXQO-UHFFFAOYSA-N 481.643 4.988 30 40 JJEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccccc1OCC 14117911 YXHYGYTVGNFUMX-UHFFFAOYSA-N 452.580 4.789 30 40 JJEB Cc1cc(C)nc(N/C(=N/C(=O)c2ccc(Br)cc2)NCCc2c[nH]c3ccccc23)n1 14671503 RXNDBTKABLKXDX-UHFFFAOYSA-N 491.393 4.778 30 40 JJEB COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O 19535850 PJOZNKFFUWJOOP-HXUWFJFHSA-N 476.367 4.617 30 40 JJEB C=CCc1ccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(C)SC4=NC3=O)cc2)c(OC)c1 27549594 AQSCDAYBVGHPNF-QNPCYTEQSA-N 476.558 4.521 30 40 JJEB COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c2cc1OC 44167520 GKSHTWPQSYFWHJ-UHFFFAOYSA-N 484.478 4.998 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC 102528671 ODJUTICZXYCOTC-YDJIHCHBSA-N 480.473 4.672 30 40 JJEB CCOc1ccc(N/N=C2\C(=O)N(c3ccccc3)C(=S)N(c3ccc(Cl)cc3)C2=O)cc1 104142394 BXWHNGNOLWHTRN-SZXQPVLSSA-N 478.961 4.872 30 40 JJEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3nc4ccccc4n3CC)c2C)cc1[N+](=O)[O-] 408692785 VIAOINURIYGYBJ-CVKSISIWSA-N 474.521 4.995 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OCC(=O)O)c(Cl)c1 408843208 QWBTWQVQVUYUKN-LJQANCHMSA-N 488.323 4.588 30 40 JJEB C#CCOc1cccc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)c1 409069411 IWLWBFILHSLFCJ-UHFFFAOYSA-N 475.585 4.859 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1OCC 409076935 CLVPKWKPMXABAX-LGMDPLHJSA-N 479.982 4.651 30 40 JJEB CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409293660 LDTDGYTVNOFHOP-UHFFFAOYSA-N 464.747 4.664 30 40 JJEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 8894819 SGNIWSOQVKMYAU-QHCPKHFHSA-N 478.501 4.570 30 40 JJEB COc1cc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc(Br)c1O 9762841 ANLOIGVTACEISF-SCDVKCJHSA-N 474.167 4.900 30 40 JJEB O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(F)cc1 9851007 PPKPRQUEYSGEOR-DCBAJMHUSA-N 495.507 4.854 30 40 JJEB CC(=O)CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1Cl)C1=C(CC(C)(C)CC1=O)N2 17173021 NCGPEJDCQVPKRA-MRXNPFEDSA-N 478.401 4.958 30 40 JJEB C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(N(c2ccccc2)C(C)C)c1=O 28538477 CNRAARFNIPNLKY-UHFFFAOYSA-N 452.580 4.680 30 40 JJEB COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(c2nc(-c3ccc(Cl)cc3)cs2)N=C1C 100527876 NMHUVMXERCHDBU-HKOYGPOVSA-N 470.898 4.571 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1 101317060 JODOJTXDXFGYGH-AYWGPLOBSA-N 456.454 4.920 30 40 JJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C 102873590 QOIQZBXQNIIALE-GHNGSUTGSA-N 469.906 4.948 30 40 JJEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCC(=O)OCC 408775240 ZTKDZKZWNDHKDY-GMPUOFRTSA-N 452.576 4.519 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1OC 408898954 NKFGPCORBPKPDL-UYRXBGFRSA-N 484.936 4.759 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(OCc2ccccc2F)c(OC)c1 409137681 XXSQGXUECUIQGN-HXUWFJFHSA-N 487.911 4.531 30 40 JJEB N#Cc1ccccc1COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(F)c2)C1=O 409241055 NBJZWOPEJFZQDA-FSJBWODESA-N 487.512 4.951 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(F)c(N2CCCC2)cc1C 409296428 HZBJOHXKLYPXFZ-UHFFFAOYSA-N 457.347 4.651 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccccc1C 409328444 VMEYMFLMPOMDEW-UHFFFAOYSA-N 452.580 4.789 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1OC(C)C 1460846 SLVBSYBTZLOGHB-WSNNEZGNSA-N 495.616 4.963 30 40 JJEB C=CCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 2316073 LKJZMGBAXISZHF-KRWDZBQOSA-N 452.605 4.779 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)nnc12 3300065 LOORCCZPJSDCPA-UHFFFAOYSA-N 494.791 4.921 30 40 JJEB COC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(Cc3ccccc3)C2=O)cc1 9851475 NQHIUBBCFQVAAB-RPHWMWBOSA-N 491.544 4.773 30 40 JJEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1)c1ccc(C#N)cc1 12599702 AZFDODWUCQIHNF-ZVHZXABRSA-N 469.910 4.757 30 40 JJEB C=CCn1c(SCCN2c3cccc4cccc(c34)S2(=O)=O)nc2scc(C3CC3)c2c1=O 13108839 ULDGKORNULYKBT-UHFFFAOYSA-N 495.651 4.976 30 40 JJEB Cc1cccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C#N)nc3ccccc3c2=O)c1 13130929 OGYGBPYFJIAEMS-UHFFFAOYSA-N 460.946 4.950 30 40 JJEB N#Cc1c(N)nc(SCC(=O)Nc2cccc(Br)c2)c(C#N)c1-c1cccs1 19852252 QRECVOIJMVESMY-UHFFFAOYSA-N 470.377 4.629 30 40 JJEB C=CCN1CC(Oc2ccc(OC)cc2)=NC(SCC(=O)Nc2cc(Cl)cc(Cl)c2)=N1 62750972 JXKABJGTWCLDAT-UHFFFAOYSA-N 479.389 4.924 30 40 JJEB O=C1/C(=C\c2ccc(N3CCOCC3)o2)S/C(=N/c2ccccc2)N1CCc1ccccc1 100299010 XACYVCCVUYXUIN-RWKWBVSFSA-N 459.571 4.963 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3ccncc3)cc2)c1 102577255 UQWZWCGGYIUEJS-ONQGDUAMSA-N 491.547 4.986 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2cccc(Cl)c2)nc1C 102805250 ZPVPGARNPSTKFF-UYTDBDHRSA-N 488.974 4.969 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102896915 HUDLXYAVSXBWEM-NPJIAGGLSA-N 472.541 4.889 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1 102928783 ADJSVBAHHVTZSD-KXCNXCNDSA-N 492.616 4.562 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 109015955 YWXIDFIYRMZYRJ-GOSISDBHSA-N 493.633 4.818 30 40 JJEB CCOc1c(I)cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OC 408528831 GBTZYUDJSMXOII-BOPFTXTBSA-N 494.354 4.899 30 40 JJEB COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OCc1ccc(Cl)c(Cl)c1 408887561 RRAQKADAJGUOCF-ZMOGYAJESA-N 465.358 4.893 30 40 JJEB CCc1nc2ccccc2c(=O)n1N=Cc1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1 409128172 RSUUDJDIQNNTMW-UHFFFAOYSA-N 461.905 4.722 30 40 JJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O 409283022 QDQSKTLMVKLPPR-UHFFFAOYSA-N 450.720 4.532 30 40 JJEB C#CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409301964 DQLNKYQSHGKTDU-UHFFFAOYSA-N 462.509 4.770 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 409358146 KOMFIJGLRVNCEM-UHFFFAOYSA-N 494.379 4.571 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1 1531283218 LLMGDBVGMFCIND-DHRITJCHSA-N 480.318 4.952 30 40 JJEB C#CCOc1ccc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1Cl 1531347755 UTAULVGTLBKHPV-ZMOGYAJESA-N 458.743 4.659 30 40 JJEB CCOc1ccc(N/N=C2\C(=O)N(c3ccccc3)C(=S)N(c3ccccc3C)C2=O)cc1 1623354 VVYUJLXWUNBXHB-HPNDGRJYSA-N 458.543 4.527 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2c(C)noc2C)c1 2664586 OMMFNBFWTSTSAA-UHFFFAOYSA-N 460.939 4.683 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1OC 6240078 WEGRGOIDPFDNOP-XMMPIXPASA-N 461.489 4.664 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9015445 WUMDMLXCABVQSI-QHCPKHFHSA-N 474.469 4.785 30 40 JJEB N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)NCCc2c[nH]c3ccccc23)c1 9579287 KKJMKKWRLSXXDV-UHFFFAOYSA-N 454.555 4.743 30 40 JJEB CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCc4ccccc4C3)o2)cc1 12421329 PSJIUZBWARWDKE-UHFFFAOYSA-N 484.581 4.597 30 40 JJEB N#CCc1ccc(OC[C@H](O)CSc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)cc1 12548961 IQBGOCGXSQUPNA-HNNXBMFYSA-N 482.509 4.778 30 40 JJEB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2sccc2C#N)o1 12635048 LOLUNYGLVRDQOU-CSKARUKUSA-N 458.499 4.569 30 40 JJEB C=CCn1c(CNc2cccc(Cl)c2C)nn(CC(=O)Nc2cccc(OC)c2)c1=S 16768716 NJNNEXJPAIJAAZ-UHFFFAOYSA-N 457.987 4.821 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc(Br)c1O 33723126 VXFBMIPUCQOIIY-ZRXYRDEMSA-N 491.363 4.876 30 40 JJEB COc1cccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC 102506311 PDBXOLHRRRQEJO-NHFXJNLRSA-N 494.500 4.980 30 40 JJEB CCOc1cc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc(Br)c1OCc1ccccc1 103337891 IFGKARXBXLSVKV-CZQLGGELSA-N 485.330 4.655 30 40 JJEB N#Cc1ccc(Oc2ccc(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)cc3)cc2)cc1 140585381 VGWKLCRVUWULCW-HKDRDPIHSA-N 475.504 4.914 30 40 JJEB CCCOc1c(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-] 409030455 DIJOZUXYUHJMNA-GEVRCRHISA-N 470.139 4.860 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccc(C(=O)O)cc1 409051627 DIPMZBCRQZFMFJ-CFPRZNBBSA-N 462.483 4.967 30 40 JJEB CCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409165335 WROYIOKALKSQLT-VCHYOVAHSA-N 473.348 4.965 30 40 JJEB COc1cc(/C=C2\SC(=S)N(c3cccc(Br)c3)C2=O)ccc1OCC#N 409205698 SIYTVWCHLBTJPK-YVLHZVERSA-N 461.362 4.766 30 40 JJEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)OCC 409403895 NJZFWXSYGDDEJE-UHFFFAOYSA-N 497.551 4.625 30 40 JJEB COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NC[C@H]3CCCO3)c2C#N)cc1 630492 OTBVXGRYOXTEHX-OAQYLSRUSA-N 459.571 4.683 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1413279 FJROXZCZCBCJLR-SANMLTNESA-N 487.552 4.842 30 40 JJEB C=CCOC(=O)[C@@H]1[C@H](C(=O)OCC=C)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 2571933 CJKWEXMFQPNNTL-ZPAAZFHLSA-N 468.975 4.523 30 40 JJEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc(C(N)=O)cc1 3169433 DTBYTVMXAVJXEV-UHFFFAOYSA-N 462.478 4.530 30 40 JJEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 6074060 IMNFLFPNACHJLM-XPWALMASSA-N 487.350 4.756 30 40 JJEB CCOc1cc(-c2nnc(S[C@H](C)C(=O)Nc3cccc(C#N)c3)o2)cc(OCC)c1OCC 8824709 UUXWTFQLCCHJNF-OAHLLOKOSA-N 482.562 4.924 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cc(OC)ccc1OC 9184920 KTKKGMSUZATHSG-NPJIAGGLSA-N 492.572 4.604 30 40 JJEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4cccc(C)c4)nn32)cc(OC)c1OC 9446259 YZKQQRKMCFKVFJ-HSZRJFAPSA-N 492.601 4.927 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(CC1(C)C)Nc1ccc3ncccc3c1[C@@H]2c1ccc2c(c1)OCO2 12402408 YVHOLQZICOWOJO-XUZZJYLKSA-N 456.498 4.563 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccccc2Cl)cc1OC 13425487 GAHIDKYCKKXWFW-QFIPXVFZSA-N 487.936 4.581 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 14133402 NAUIUXYUIWLWHX-UHFFFAOYSA-N 494.617 4.903 30 40 JJEB COc1ccc(Nc2nc(N/N=C/c3ccc(F)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 14921163 GNVXNBZDNCSNRF-AFUMVMLFSA-N 474.456 4.861 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OCC 16735690 VDDMJUPRAWQUOK-JOCHJYFZSA-N 464.543 4.719 30 40 JJEB Cn1c(COc2ccccc2)nnc1Sc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] 59490101 GGHHLMZPKHLTOF-UHFFFAOYSA-N 498.520 4.916 30 40 JJEB N#Cc1c(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccco4)[C@H]3C2=O)sc2c1CCCC2 90443181 PEKOAXRGSBGSSR-NJYVYQBISA-N 479.945 4.796 30 40 JJEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(/C)c1ccc(Cl)cc1 96398874 LHESXOPJXHDGKL-UCQKPKSFSA-N 474.926 4.894 30 40 JJEB CCCCCCCOc1ccc(/C=c2\sc3nc(-c4cccs4)nn3c2=O)cc1OC 100825300 YGOQBBFKXSHOEJ-HKWRFOASSA-N 455.605 4.785 30 40 JJEB C=CCN(C(=S)Nc1ccc(C)cc1C)[C@H]1CC(=O)N(c2ccc(OCCCC)cc2)C1=O 102846296 IRGNJVHIDUSBKH-QHCPKHFHSA-N 465.619 4.999 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1 102888001 PTRWXMZJHVNNII-NPJIAGGLSA-N 488.540 4.508 30 40 JJEB CC(C)(C)[N+]([O-])=C[C@]1([C@@]2(C=[N+]([O-])C(C)(C)C)Cc3ccccc3C2=O)Cc2ccccc2C1=O 104272979 CUZYUYGTOWGSBY-VSGBNLITSA-N 460.574 4.596 30 40 JJEB COCCN1C(=O)/C(=C/c2ccc(N3CCCC3)c(F)c2)SC1=Nc1ccc(OC)cc1 409104990 HISHFGAGYJICSV-DMEHKQLVSA-N 455.555 4.685 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)C1=O 409127917 DFIBAWYRUXNXEH-GZTJUZNOSA-N 492.167 4.869 30 40 JJEB Cc1ccc(-c2ccc(/C=N/Nc3nc(=Nc4ccccc4)nc(N4CCCC4)[nH]3)o2)c([N+](=O)[O-])c1 409212767 QZOOSSBMQCHVIR-WGOQTCKBSA-N 484.520 4.560 30 40 JJEB Cc1ccc(NC(=O)COc2c(Br)cc(/C=N\O)cc2Br)cc1Cl 409264422 FQZDMKRRBLRSKT-SCDVKCJHSA-N 476.552 4.999 30 40 JJEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409287154 YXARVRPMDYPTPL-KRWDZBQOSA-N 497.507 4.641 30 40 JJEB COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OC(C)=O 409308716 YMKPSIHTUYWDCG-UHFFFAOYSA-N 453.926 4.914 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1F 409318639 ZDJODHAWSHJQRN-UHFFFAOYSA-N 457.347 4.733 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409355318 BYQAYDWAAIKULG-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3ccccc3OC)CC(=O)O4)C2=O)c(OC)c1 1081802713 RDUSPIGHNWGDBR-DOUQRPAJSA-N 458.466 4.770 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c(OCC)c1 1531285495 ZZODQDCUMADJID-ZVHZXABRSA-N 458.356 4.791 30 40 JJEB COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 2381986 BHRRVDYYTXZXIO-VWLOTQADSA-N 486.490 4.725 30 40 JJEB COc1cc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 6137146 BJRXPDJOIGRZCA-XMMPIXPASA-N 462.546 4.652 30 40 JJEB CC(C)c1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 9076252 RKSUALAWWBZFRC-WKMZLRSWSA-N 474.601 4.510 30 40 JJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2nncc3ccccc23)cc1OC 9097145 UBCUTUHRSQZTNN-LQKURTRISA-N 450.502 4.946 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccccc1 9186523 VDXHLUMPQHGGOP-IUKMQXEJSA-N 464.606 4.793 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1OC 9236498 IOBUMLOOCQCMNP-QFIPXVFZSA-N 464.905 4.531 30 40 JJEB Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)n1C 9834946 NMIWCVJAKCHJJB-UHFFFAOYSA-N 452.584 4.910 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(OC)c(OC)c3)c(OCC)c2)SC1=S 9849424 VQGKIXXWLQMBKQ-BKUYFWCQSA-N 485.583 4.709 30 40 JJEB N#Cc1ccc(-n2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc3ccccc3c2=O)cc1 12808969 XMWRDCKAIDHBSV-UHFFFAOYSA-N 494.620 4.831 30 40 JJEB Cc1nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)c2c(C)c(C)sc2n1 13163632 IHKOAUODCFDMOW-QGZVFWFLSA-N 469.636 4.816 30 40 JJEB Cc1ccc(-n2nc(C)c(/C=N/N3C(=O)N[C@](C)(c4ccc(OC(F)F)cc4)C3=O)c2Cl)cc1 13164901 SWFQWIYGDQTDAA-VVKUOSDESA-N 487.894 4.545 30 40 JJEB Cn1c([C@H](C#N)C(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)nc2ccccc21 32682252 KPKFRMVLRNJDQJ-GOSISDBHSA-N 464.934 4.518 30 40 JJEB C=CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1 64986208 GXYCIHOZOGFUCD-XMMPIXPASA-N 498.988 4.808 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2cccc(Cl)c2)nc1C 102930576 NRHNVYYPXPHING-UYTDBDHRSA-N 472.906 4.501 30 40 JJEB CN(C)S(=O)(=O)c1cccc(C(=O)/N=C2\c3ccccc3CN2c2cccc(C(F)(F)F)c2)c1 102937652 OIWSBWVIRSXMNK-XAYXJRQQSA-N 487.503 4.563 30 40 JJEB CN(/N=C/c1ccc(-c2ccc(F)cc2F)o1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 408600803 GGOOTVUEWPLFSW-OGLMXYFKSA-N 481.551 4.861 30 40 JJEB O=C(O)COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409401111 CEYFOEANGWQIRG-UHFFFAOYSA-N 468.296 4.716 30 40 JJEB O=C1/C(=C/C(Cl)=C/c2ccc([N+](=O)[O-])cc2)SC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1O 8819059 LCWHIALVFMGZIQ-FFUSGOHISA-N 490.906 4.567 30 40 JJEB C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCc3c[nH]c4ccc(OC)cc34)c(C)c12 8879407 HPGQCGSMPBVTEC-UHFFFAOYSA-N 474.557 4.756 30 40 JJEB biogenic COc1ccc(-c2nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc(O)c2C#N)cc1 22713770 XZCSZZDHQWKWMR-UHFFFAOYSA-N 477.568 4.641 30 40 JJEB C=CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1OC 59135737 HJGHLHJYGRYIQM-UKTHLTGXSA-N 491.338 4.833 30 40 JJEB COc1cc(/C=C2\S/C(=N/Cc3cc(C)cc(C)c3)NC2=O)cc(Br)c1OC 83313402 KILQXNGBVXFVFT-ZDLGFXPLSA-N 461.381 4.843 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1 100302398 OWAYPNQIKOPQFI-TXXXYNICSA-N 467.352 4.959 30 40 JJEB CCOC(=O)c1ccc(N/N=C2\C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2C)cc1 101453081 LDNDEGJTQIJDKK-XHPQRKPJSA-N 467.938 4.831 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 102537326 OYAVOGBXXSGIOR-NXLSWJSLSA-N 458.514 4.501 30 40 JJEB Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCCO5)[C@H]3c3cccnc3)sc2c1 102653889 QUHXDPHFRMYLDR-COUQNMRISA-N 499.548 4.706 30 40 JJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3CC)N(C)C2=O)cc1OCC 408911763 KOFVKTLXVYYGCJ-JUMVDPBBSA-N 468.575 4.823 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OCC)c1OCc1ccc2ccccc2c1 408912505 HQYWIMKDNNAEHL-HZHRSRAPSA-N 486.593 4.803 30 40 JJEB N#Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1 408949373 HULPWGLYTJXPQT-WYMPLXKRSA-N 451.526 4.692 30 40 JJEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCc1ccccc1C#N 409200673 JOLGRXKNWZFISX-FSJBWODESA-N 494.569 4.771 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@H](C)NC(=O)c1ccccc1 409352828 WWSYDAVSSUPPII-SFHVURJKSA-N 471.586 4.839 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F 863377 VPPFTGBMPUJQLJ-NSYGIPOTSA-N 465.521 4.768 30 40 JJEB COC(=O)[C@](NC(=O)c1ccc(Cl)cc1)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F 2281905 YPBDGGGCZISJPA-FQEVSTJZSA-N 485.915 4.816 30 40 JJEB C=CCc1c(OCC(=O)Nc2cccnc2)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8764877 PMTIDQCPQFVKEO-UHFFFAOYSA-N 460.493 4.733 30 40 JJEB biogenic C=CCn1c(COc2ccccc2F)nnc1SCc1cc(=O)oc2cc(NC(C)=O)ccc12 9612650 HVMHZRLGYIPXBL-UHFFFAOYSA-N 480.521 4.539 30 40 JJEB CCCCCN(C(=O)/C=C/c1ccc(OCC#N)c(OC)c1)c1nc(C)c(C(=O)OCC)s1 11232874 JWGMHDXRCBBYSL-ZRDIBKRKSA-N 471.579 4.776 30 40 JJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 14133331 BUWYDXQWTUJMGP-UHFFFAOYSA-N 458.971 4.744 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(O)c3)c2c1 15920377 NNVRGKNKNSBUIE-QHCPKHFHSA-N 474.538 4.765 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccccn2)cc1 15920463 YJKXIDCCMQXQMS-AREMUKBSSA-N 497.551 4.791 30 40 JJEB CC1=C(C(=O)OC(C)(C)C)C(c2ccc(N(C)CCC#N)cc2)C(C(=O)OC(C)(C)C)=C(C)N1 19594051 AJNZODOJKQJORE-UHFFFAOYSA-N 467.610 4.955 30 40 JJEB CCc1ccc([C@@H](NC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)c2cccc(F)c2)cc1 24979605 SESDQTBOQZJTEN-MEWQITQSSA-N 462.487 4.951 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 102500067 BWTQOGWBVFZPGI-NXLSWJSLSA-N 464.606 4.675 30 40 JJEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Br)c1OC(C)=O 408762042 CFROEOUEYCHHBQ-WQRHYEAKSA-N 475.364 4.973 30 40 JJEB Cc1ccc(OCC(=O)N2N=C(c3ccccc3)C[C@@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1C 408958440 YVEIYUZFVLLKRY-LJQANCHMSA-N 492.391 4.840 30 40 JJEB COCCCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2O)C2=C1CCCC2=O 409034063 GZEDSZUCNXMQSV-UHFFFAOYSA-N 460.368 4.605 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1OC(C)C 4767181 KDLZEBWBENHNAW-IGUJJWBZSA-N 481.589 4.573 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(OCCC(C)C)c2)cc1 8384188 OEYSCAIAWOAZNQ-DEOSSOPVSA-N 467.562 4.735 30 40 JJEB Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 8694727 XNLDLILOCXJKGA-NRFANRHFSA-N 486.362 4.981 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 9425200 UGTUNAMVVAXXPI-CRICUBBOSA-N 484.508 4.739 30 40 JJEB COc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)n2)cc1OC 13305385 VWTWUPOMFCNRDP-CVKSISIWSA-N 471.473 4.888 30 40 JJEB CCC(C#CCN1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1)(CC)OCCC#N 13690968 SMPUHDYRODCLQX-UHFFFAOYSA-N 456.590 4.981 30 40 JJEB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1 19935727 YQWBTHQESRERNK-UHFFFAOYSA-N 484.393 4.900 30 40 JJEB C=CCn1c(Cc2csc(NC(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)n2)n[nH]c1=S 23041824 SFQFQHGZYSNRBY-UHFFFAOYSA-N 480.575 4.580 30 40 JJEB Cc1ccc(C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1NC(=O)c1ccco1 32910299 JACRJYVQXWNUQU-IWIPYMOSSA-N 458.514 4.878 30 40 JJEB CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O 33650717 YXPKRHPWUNOSFX-JYAWBRCSSA-N 455.580 4.737 30 40 JJEB CCCCCCCCn1c(=N)c(C(=O)Nc2cccc(OC)c2)cc2c(=O)n3ccccc3nc21 101346971 LVASGXUYDARCPV-UHFFFAOYSA-N 473.577 4.750 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@@H]2c2cccs2)cc1Cl 102511871 PCJOVSYFDUZKBN-JBCNATCCSA-N 477.026 4.954 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1 408603870 GIRNWQKHJBJLIB-UHFFFAOYSA-N 454.523 4.533 30 40 JJEB CN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2O)C2=C1CCCC2=O 409049196 YEAKXMOMWWIUAR-UHFFFAOYSA-N 481.184 4.960 30 40 JJEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1OCC 409216828 LYEYQJOMKMXJGO-VVBXCHJUSA-N 498.395 4.791 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OC(C)C 409323071 MMXGSRPVWJBWMS-UHFFFAOYSA-N 458.356 4.790 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)c(Cl)c1 409404129 CHTCYAVGWHHIQM-MFRYECHYSA-N 486.311 4.622 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)C)c([N+](=O)[O-])c1 1531326549 CTVPAGMONISCAH-FSJBWODESA-N 473.327 4.689 30 40 JJEB C=C1[C@H](C(=O)Nc2cccc(Br)c2)[C@H]1C(=O)Nc1cccc(Br)c1 858486 OUJAPLYUMRYGKX-HOTGVXAUSA-N 450.130 4.591 30 40 JJEB COc1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)cc3)c3nc4ccccc4nc32)cc1OC 2397699 KRNBBSHTNSKTDV-WKULSOCRSA-N 480.528 4.627 30 40 JJEB Cc1cc2n(n1)[C@H](C(F)(F)F)CCN2C(=O)c1cccc(COCC(F)(F)C(F)F)c1 2741151 YNWZKFOXKGQZCE-AWEZNQCLSA-N 453.358 4.762 30 40 JJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 3073704 KHNPSSAHWKAIEX-QFIPXVFZSA-N 457.567 4.660 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1 8896087 DPZPCWTZUFWEDV-JOCHJYFZSA-N 478.501 4.572 30 40 JJEB COc1ccc(CN(Cc2ccco2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)cc1OC 8918141 OIAIVSIIVUZNCT-ZVAZNERASA-N 495.616 4.826 30 40 JJEB biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)cc2)cc1 9271532 DYNYZJVXPLCZKN-OAQYLSRUSA-N 464.543 4.950 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@H]2c1ccccn1 9393841 QQIYVVLYPONNOS-FQEVSTJZSA-N 462.550 4.797 30 40 JJEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 9424307 MNWLMEHHJYFGNX-RUZDIDTESA-N 455.510 4.587 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C(/c2ccc3c(c2)OCCO3)c2ccccc2Br)c([N+](=O)[O-])c1 12630163 YMLGSFLPTSENKO-FLFQWRMESA-N 499.277 4.901 30 40 JJEB COc1cc(CN(C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)ccc1OC(F)F 15143951 JZKRRXQDSWAVCE-UHFFFAOYSA-N 482.531 4.705 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1cccnc1 20101838 ZHHNDUDQLKBIDD-HHHXNRCGSA-N 499.611 4.889 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC(C)C)c(OC)c1 35913030 BIVNNKYGOZFJEW-AMOXOZGRSA-N 450.535 4.713 30 40 JJEB CCCCCCCCCCOC(=O)c1ccc2c(c1)[n+](CCCS(=O)(=O)O)c(C)n2CC 100531064 RLFYCJCNLGOWHP-UHFFFAOYSA-O 467.652 4.833 30 40 JJEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1CCC(CCCC2CCN([C@@H]3/C(=N/O)[C@H]4CC[C@H]3C4)CC2)CC1 257345352 PWOVOQUQSFSBBG-CTEDIQBESA-N 456.675 4.838 30 40 JJEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccccc1Cl 408895965 OPLGOZDBPMIQAT-MFKUBSTISA-N 458.967 4.939 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O 409060272 ZBXDTIWOKWOAAW-KGENOOAVSA-N 464.499 4.580 30 40 JJEB COc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)c2ccco2)cc1 409126195 NHEHNXISSMXUGD-UHFFFAOYSA-N 465.465 4.767 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1OCC 409155044 LHBOBZVMMCVLAS-KGENOOAVSA-N 452.532 4.634 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 409353654 PDCIFHLUQRXRLN-UHFFFAOYSA-N 471.586 4.587 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)cc1Cl 409405145 GQXNHJHKPPVDKE-BKOMJCAWSA-N 486.311 4.622 30 40 JJEB COc1cc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccccc3)CC(=O)O4)C2=O)cc(OC)c1OC 1081802617 BVYAUZBKTNTCCL-JLWFYQMASA-N 458.466 4.770 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(Cl)c1 1460879 OZYPKJLMFYRROA-XDCJIHQESA-N 471.981 4.829 30 40 JJEB CC(=O)Nc1ccc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc1 1707223 GFNCQVWVIZVJSI-UHFFFAOYSA-N 493.471 4.511 30 40 JJEB COc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(C3CCCCCC3)C3=C2C(=O)CC(C)(C)C3)c1 2401979 KUOWGQIMSKUEKY-VWLOTQADSA-N 492.538 4.934 30 40 JJEB O=[N+]([O-])c1ccc(-n2cccc2/C=N/n2c(S)nnc2-c2ccc(Br)cc2)cc1 2740410 DRORADCQGKSRLZ-CIAFOILYSA-N 469.324 4.577 30 40 JJEB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C#N)c2)n1-c1ccc(C)cc1 3293285 OQDBQWAFRXYHOL-UHFFFAOYSA-N 455.543 4.854 30 40 JJEB N#Cc1c(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)sc2c1CCC2 3441881 DFMYLDLDLHWZED-UHFFFAOYSA-N 497.001 4.844 30 40 JJEB Cc1ccc(Nc2nc(N/N=C/c3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1Cl 8442357 JNCCKBBTOUWSGV-ZMOGYAJESA-N 458.353 4.513 30 40 JJEB COc1cc(/C=C/C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc(Cl)c1OCC(C)C 9254081 VBBIIACUKGNUHR-JFDDCEBESA-N 462.955 4.581 30 40 JJEB Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)n1 9464900 OVZZDCKMDSGJCP-QGZVFWFLSA-N 469.979 4.973 30 40 JJEB COCCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N\c1ccccc1 13470974 FIRLYGZPJATCRK-HXNPFYCNSA-N 481.618 4.945 30 40 JJEB CC(C)(C)c1ccc(OCCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1 15904613 XKLFBDBBDOMHOB-UHFFFAOYSA-N 471.623 4.643 30 40 JJEB O=C1N/C(=N\N=C\c2cccc(Br)c2)S[C@@H]1Cc1ccc(SC(F)F)cc1 18209103 MBTDVYAWXIOOKB-WPZNHYQYSA-N 470.364 4.928 30 40 JJEB C=CCn1/c(=N/C(=O)CSCC(=O)N2CCCc3ccccc32)sc2cc(Cl)ccc21 100825406 SWQAYZLHWXVTAV-BZZOAKBMSA-N 472.035 4.682 30 40 JJEB O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccc(Br)cc2)/C1=C(/O)c1ccc([N+](=O)[O-])cc1 101070007 VRHMKGUQVDMQPC-AGGMBTAESA-N 493.313 4.979 30 40 JJEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)s1 101072468 STFAPHWZLXFTQU-GHNGSUTGSA-N 484.375 4.539 30 40 JJEB CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2Br)S/C1=N\c1cccc(C(=O)O)c1 102660406 CXLDBXSRMVEKAN-DBOFRQRBSA-N 491.363 4.788 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 103991451 XVUJRUXYABJZNV-ZVMZYOESSA-N 466.537 4.959 30 40 JJEB C=CCn1c(C)c([C@@H]([C@@H]2C(=O)CC(C)(C)C[C@@H]2O)[C@H]2C(=O)CC(C)(C)C[C@@H]2O)c2ccccc21 408809821 JNBZVPSFXFTQOV-YHRDWRAESA-N 465.634 4.952 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2C#N)cc1 409283032 QEYFZISAFZZIQO-UHFFFAOYSA-N 473.330 4.800 30 40 JJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(Br)c1 409283363 QSKJWNQPQQGLMK-UHFFFAOYSA-N 465.145 4.633 30 40 JJEB CCOC(O)=C1C=CC(=Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)C=C1 409415722 PWNXXTFLDVTQMU-UHFFFAOYSA-N 462.531 4.744 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1OC(C)C 1443409 FGGYJJIADFVKEI-PNDGYVOYSA-N 450.535 4.713 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Br)cc2)cc1 1464664 UBKHGHFEJSJHKX-QGZVFWFLSA-N 470.348 4.700 30 40 JJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(C)c(Cl)cc1OC 2446305 ZASDBEYWDDRAOU-UHFFFAOYSA-N 458.971 4.744 30 40 JJEB C=C(C)Cc1c(O[C@@H](C)C(=O)NC2CC2)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8792543 DGEPIHBRJXLDMR-INIZCTEOSA-N 451.526 4.756 30 40 JJEB biogenic CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccccc1 9073273 GPBUUFCGXPQCNR-AYWGPLOBSA-N 462.546 4.595 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9271808 DXPMMFDVRJYYPD-XMMPIXPASA-N 458.514 4.658 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9292669 DHOGDKJYUDMSDI-HFJWLAOPSA-N 469.537 4.840 30 40 JJEB C=CCn1c(SCC(=O)N2CCOC2=O)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 9465503 UPTWCKFFLACKEO-UHFFFAOYSA-N 485.569 4.726 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 9470807 VICSGAPIDZGUFU-XHCCPWGMSA-N 482.580 4.897 30 40 JJEB C=CCN(CC(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1 9492156 OZFFGSMOPVCRQV-UHFFFAOYSA-N 450.560 4.568 30 40 JJEB O=C(/N=C1\c2ccccc2CN1c1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccs1 12653031 FDAZGZLAQAOGKC-WJTDDFOZSA-N 465.600 4.530 30 40 JJEB COc1ccccc1/N=C1\NC(=O)[C@H](CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)S1 12995489 AYSNKMXQLMODQO-HNNXBMFYSA-N 458.754 4.903 30 40 JJEB CCCCOc1ccc(/C=C/C(=O)c2ccc(OC)c(CSc3nnnn3C)c2)cc1OC 15590102 ICGUNGJCJVLUOX-JXMROGBWSA-N 468.579 4.595 30 40 JJEB O=[N+]([O-])c1ccc(-c2ccc(/C=N\Nc3nc4nonc4nc3Nc3ccc(F)cc3)o2)cc1 25968207 GVGCEYSCUXBJLZ-KSEXSDGBSA-N 460.385 4.510 30 40 JJEB COc1cccc(/C=N\Nc2nnc(N/N=C/c3cccc(OC)c3OC)c3ccccc23)c1OC 31670028 YFJUIJDONAIVMR-XFPKHNAPSA-N 486.532 4.556 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(OC)c(OC)c1 32604128 CVADGGBBIJGZBH-UHFFFAOYSA-N 489.395 4.642 30 40 JJEB COc1cccc([C@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)c1OC 102722263 XFHBLXYVCPMKSJ-AYWGPLOBSA-N 470.481 4.780 30 40 JJEB Cc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)C(C(=O)Nc2ccc(Cl)cc2)=Cc2ccccc21 136015109 AZSFOPYTOVWUJI-XAYXJRQQSA-N 460.877 4.978 30 40 JJEB CC1(C(=O)Nc2ccc(OC(F)(F)F)cc2)COC(c2c(F)c(F)c(F)c(F)c2F)OC1 225917647 WZKIEHCXXOTOPR-UHFFFAOYSA-N 471.300 4.971 30 40 JJEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCC 408791605 ZJANNUBEXALYMD-PXLXIMEGSA-N 460.530 4.662 30 40 JJEB COC(=O)c1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)c2C)cc1 408796177 NJZNTRXJKFUBDG-ZPHFMMIUSA-N 489.553 4.813 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409347925 OZXRARLOEFQDLF-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(C)(C)C 409354126 YPOODBZVLFEWNK-UHFFFAOYSA-N 474.355 4.570 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409357497 IORNCUPILKQMJE-CQSZACIVSA-N 490.416 4.993 30 40 JJEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1 625750 ULNFDEUIBFLFKB-IEBWSBKVSA-N 476.754 4.860 30 40 JJEB FC(F)(F)c1cccc(Nc2nc(N/N=C/c3ccccc3Cl)nc(N3CCOCC3)n2)c1 8427608 SXWGSISCHACLPB-LGJNPRDNSA-N 477.878 4.570 30 40 JJEB C=CCN(C(=O)CCCOc1ccc(C(C)=O)cc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 8861821 RYRKPGFXNITIIB-UHFFFAOYSA-N 498.626 4.794 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1OC 9375141 QKECUFQLTFHGGC-DNOBIOAJSA-N 499.563 4.848 30 40 JJEB biogenic CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(F)cc2)cc1C 9380112 YAYDFDIFBNWSRC-QHCPKHFHSA-N 455.526 4.928 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1cccnc1 9516796 JRUZSWKBXXMPRE-OAHLLOKOSA-N 464.620 4.847 30 40 JJEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2OC)C3=O)cc1 11869578 PAWWVERIALAHER-XKZIYDEJSA-N 462.454 4.556 30 40 JJEB biogenic CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N\Nc1ccc(F)cc1 12275744 HTMIXNZIHNXADG-ULJHMMPZSA-N 458.316 4.902 30 40 JJEB Cc1cc(C2=NN/C(=N\c3ccccc3)SC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 12515722 YQFDZGAGWOQDJU-UHFFFAOYSA-N 470.602 4.620 30 40 JJEB Cc1cc(/C=N/Nc2ccc(Cl)nn2)c(C)n1-c1ccc(I)cc1 12570881 SFKASAOGMCUGMK-KEBDBYFISA-N 451.699 4.588 30 40 JJEB COc1ccc([C@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)c(OC)c1OC 13553093 GFAJWSBLRKMOSQ-OYHNWAKOSA-N 462.502 4.673 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1F 14134155 BNGTVPAEEZWNRT-UHFFFAOYSA-N 494.379 4.571 30 40 JJEB C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(Cl)c1 15306034 BZJKWMXYYRZKLY-HGFVNXKRSA-N 471.966 4.663 30 40 JJEB COc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2c2nccs2)cc(OC)c1OC 16736876 PCJZNASYUMXRKK-HXUWFJFHSA-N 480.542 4.569 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nccs2)ccc1O 18213336 JCAJNHJOAJHOTC-GOSISDBHSA-N 456.907 4.684 30 40 JJEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)ccc1OC 19913895 LEGCZSVSCBZMLS-UHFFFAOYSA-N 481.589 4.864 30 40 JJEB CC(C)CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1 19938518 WUZHTWZKXAQKIN-JOCHJYFZSA-N 456.608 4.703 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)c2c1 35164881 ISPQUNODMSCWQD-VWLOTQADSA-N 497.507 4.906 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2OC)cc1 102556667 HMBLIQOUNFAPOB-NPJIAGGLSA-N 488.540 4.510 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OCC 409052914 DUUZIRWNBDWHNI-NVHABHRXSA-N 470.934 4.683 30 40 JJEB CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C(C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)[C@H]3C=C1C)C2(C)C 585660607 WTURHHSEHGCTBS-ZIXQFTQDSA-N 480.601 4.668 30 40 JJEB biogenic,in-vitro COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2ccc(F)cc2)c1 1413327 SQHKCRPNBCIIJE-VWLOTQADSA-N 491.515 4.673 30 40 JJEB N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4cc5ccccc5s4)c(=O)n2C3)cc1 5410520 BEAPJFKQYVXWBI-GHTZIAJQSA-N 451.551 4.861 30 40 JJEB biogenic,in-vitro CCCC[C@@H](CC)C(=O)/N=C(\NCCc1c[nH]c2cc(OC)ccc12)Nc1nc(C)cc(C)n1 8758371 OHYMKVBCPBJFRK-LJQANCHMSA-N 464.614 4.927 30 40 JJEB COc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21 8871189 MNXIUBWJDDOYRZ-MZJWZYIUSA-N 491.960 4.544 30 40 JJEB N#Cc1cccc(NC(=O)Cn2c(CN3CCCCC3)nc3scc(-c4cccs4)c3c2=O)c1 10028404 KIGUQEOXKAJFRQ-UHFFFAOYSA-N 489.626 4.683 30 40 JJEB COc1cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc(I)c1OC 18254839 RYVBCJJUYVFXDA-YVLHZVERSA-N 494.354 4.817 30 40 JJEB O=C1/C(=C\Nc2ccccc2Br)S(=O)(=O)N(Cc2ccccc2)c2ccccc21 20558921 UEUNPIXVGBWDQX-KGENOOAVSA-N 469.360 4.935 30 40 JJEB Cc1ccc(C)c(Nc2nc(N/N=C\c3ccc(Cl)cc3Cl)nc(N3CCOCC3)n2)c1 30295649 VEURXHFEVGGNCS-MXAYSNPKSA-N 472.380 4.821 30 40 JJEB Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 32635242 ZITLZXIYXJGHNC-OIBWEIMRSA-N 499.496 4.638 30 40 JJEB C=CCn1c(C)nnc1SCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 96499372 MSQVIABCMWWFCC-AVUTZZBTSA-N 463.563 4.874 30 40 JJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)ccc1OCc1ccccc1 102722564 UOWONNOGKCGEHK-CZNAVJSXSA-N 488.559 4.696 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 102879925 MQOVUTYKCRTMEH-ONLXDWTESA-N 476.617 4.897 30 40 JJEB C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC 408849622 XUOWCRJFOIHNOG-WOJGMQOQSA-N 499.361 4.696 30 40 JJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1OCC#N 409313223 IEFRTCSHOSBRFE-UHFFFAOYSA-N 495.377 5.000 30 40 JJEB C[C@H](CC1=C2C(=O)[C@]3(C)C4=C(C(=O)C[C@]3(C)[C@@H]2[C@H](C)C1)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]4O)C(=O)O 1534691093 RXXLEERYOPRFGQ-SFJZQTJGSA-N 496.644 4.691 30 40 JJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 3102800 TYKJZILCBOKUTE-HSZRJFAPSA-N 486.565 4.949 30 40 JJEB COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccccc1CSc1nc(C)cs1 3413857 YQKDVCFLKXNIFF-UHFFFAOYSA-N 481.599 4.856 30 40 JJEB N#Cc1ccc(-c2csc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)n2)cc1 9714776 RFJPJJHLVUXWFF-UHFFFAOYSA-N 478.530 4.874 30 40 JJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(F)cc2)c1 12624656 CDUQCNVTICSODW-UHFFFAOYSA-N 487.936 4.900 30 40 JJEB O=C(CCC(=O)OCC(=O)c1ccc(Cl)cc1)Nc1ccc(C(=O)/C=C/c2ccco2)cc1 13575645 RQJMYFSDZYUKQW-VAWYXSNFSA-N 465.889 4.974 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 15920324 GMJJNUUYQSUGDX-XMMPIXPASA-N 472.497 4.599 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2cccnc2)cc1 15920462 ZQQDWLOXFBDKBN-SANMLTNESA-N 497.551 4.791 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(C)o2)nc1C 16741845 OKZJWBXIQANBCZ-SFHVURJKSA-N 478.482 4.669 30 40 JJEB COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 20059001 ZPPWODGMARRKTD-BCHFMIIMSA-N 469.541 4.992 30 40 JJEB O=C(COc1ccccc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2)Nc1ccccc1F 32131440 HXFVBHHQFFGHGR-UHFFFAOYSA-N 460.505 4.544 30 40 JJEB CC/N=C1\S/C(=C\c2cc(Br)c(OCC)c(Br)c2)C(=O)N1CC 59104930 RZLOIXWBUOXPPR-WHMPXDRYSA-N 462.207 4.922 30 40 JJEB CCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(Br)c3O)cc2)CC1 100025071 ODPBMHXHDLXWBL-YDZHTSKRSA-N 450.764 4.617 30 40 JJEB O=C(O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N\c3ccc(F)cc3)S2)cc1 100107037 VJJMTOMWCLOTER-NHUUCQDUSA-N 477.517 4.684 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 102511910 JZOLGWIMIHCPKK-MWCANZRFSA-N 484.508 4.583 30 40 JJEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 104133276 AILSCNGZGACCNH-JBCNATCCSA-N 464.861 4.883 30 40 JJEB CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1 105469078 GAHABUSVEDHLEP-NKFKGCMQSA-N 478.545 4.879 30 40 JJEB CCOCCCN1C(=O)[C@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N/c1ccc(CC)cc1 105757823 RQKWLPYELDHXEM-GYRUEZOASA-N 481.618 4.839 30 40 JJEB O=S(=O)(c1ccc(/N=C/c2cc3c(cc2Br)OCO3)cc1)N1CCc2ccccc2C1 408729921 KXUIOCMYOJIYHD-DHRITJCHSA-N 499.386 4.675 30 40 JJEB N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 408742658 RVCRYLXQOGZGRY-LPYMAVHISA-N 473.941 4.622 30 40 JJEB O=[N+]([O-])c1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)c(Cl)cc1Cl 409201505 NWWABYHZOUSFLU-CFRMEGHHSA-N 487.351 4.688 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(C)(C)C 409283865 QMCCSJAUWAEZRP-UHFFFAOYSA-N 471.399 4.841 30 40 JJEB CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 1436465 XVBAPHSVOPUAJL-HSZRJFAPSA-N 476.573 4.684 30 40 JJEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2OC)C3=O)cc1 2105506 KJAPWBXJNAZNCO-QRVIBDJDSA-N 476.481 4.694 30 40 JJEB biogenic O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)CS(=O)(=O)c2ccc(F)cc21 3449050 RHIVTEXPLFQTOI-LFIBNONCSA-N 450.516 4.794 30 40 JJEB Cc1ccc(Cn2c(SCC(=O)N(CCC#N)c3ccccc3F)nc3ccccc3c2=O)cc1 8954257 WQLBCQWHRXUEGR-UHFFFAOYSA-N 486.572 4.931 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)c1 9185695 POCZDQDCZVLNRQ-LJQANCHMSA-N 469.291 4.537 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCCOCCOc3cccc(C)c3)c(OC)c2)SC1=S 9514027 UZVONNNHXJDBFR-QJOMJCCJSA-N 485.627 4.865 30 40 JJEB C=CCOc1ccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 10433887 QPQFANDEQHVULT-UHFFFAOYSA-N 454.523 4.609 30 40 JJEB COc1ccccc1/C=N/Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-] 12562596 AEZMLOFLPNZNQO-LPYMAVHISA-N 460.899 4.504 30 40 JJEB O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)C1(c2ccc(Cl)cc2)CCC1 12785463 WSNMIVRILQFBIF-UHFFFAOYSA-N 459.999 4.651 30 40 JJEB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCCC4)cc2)C1 16837151 YQIZGZNEYNSACJ-CALCHBBNSA-N 471.648 4.808 30 40 JJEB CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)O)cc2)C2=C1CC(C)(C)CC2=O 409072063 AOZCBEOXHUMSFY-UHFFFAOYSA-N 451.563 4.856 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc(C(=O)O)cc1 409283819 QGJUWLXSSYVSKI-UHFFFAOYSA-N 492.329 4.627 30 40 JJEB CC(=O)O[C@@H]1C[C@@H]2[C@H](/C=C(\C)C(=O)[C@]3(O)C[C@H](C)[C@@H](OC(=O)c4ccccc4)[C@H]3/C=C/1C)C2(C)C 514288218 WTURHHSEHGCTBS-RTJDHPQESA-N 480.601 4.668 30 40 JJEB biogenic,in-vitro COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5)nc4c32)cc1 2428271 DLFBIBPILUEJFL-OAQYLSRUSA-N 452.514 4.967 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(N(C)C)cc1 4761254 JYTJWOBTQSDMAD-WQWSHVPRSA-N 494.632 4.632 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@@H]1COc2ccccc2O1 8897487 AGGHKGRFEBYISR-QFIPXVFZSA-N 458.543 4.861 30 40 JJEB O=C(NCCc1ccccc1)[C@@H]1CC(=O)N(CCCc2ccccc2)/C(=N/c2ccccc2)S1 12629112 JNWDMSPHSQWRNH-OJEZVBBGSA-N 471.626 5.000 30 40 JJEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@@H](C)C(=O)N1C[C@H](C)O[C@H](C)C1 13133909 TUFGCXHCKNRGAK-HBMCJLEFSA-N 492.645 4.827 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(OC)c(OC)c1 14083703 ZHJBFTMTLKDZRT-UHFFFAOYSA-N 489.395 4.642 30 40 JJEB COc1ccc2[nH]cc(CCN/C(=N/C(=O)c3ccccc3Cl)Nc3nc(C)cc(C)n3)c2c1 14671522 UZSUNYJQKIWKDT-UHFFFAOYSA-N 476.968 4.677 30 40 JJEB biogenic COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nn32)cc(OC)c1OC 16943505 WHLOBTHQGGXRDF-JOCHJYFZSA-N 496.564 4.757 30 40 JJEB CC(C)CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1 19938517 WUZHTWZKXAQKIN-QFIPXVFZSA-N 456.608 4.703 30 40 JJEB O=C1C(=O)N(c2ccc(Br)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1 101075847 FEODSMOCPFXPPK-NHFXJNLRSA-N 479.286 4.984 30 40 JJEB O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2ccc(O)cc2)/C1=C(\O)c1ccco1 102548786 DZNPUKJPEHFXGG-LFVOPCPISA-N 491.550 4.755 30 40 JJEB COc1ccc(/N=C2\S[C@H](CC(=O)NCc3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1 102819549 ZDWWLXPUMICKDH-SBGXGKRISA-N 477.561 4.673 30 40 JJEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)c1 408702509 GCPYCJIBIJYHDL-JOCHJYFZSA-N 473.953 4.751 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)S2)cc1 408759817 MHMDKFWAPXPNAA-JCMHNJIXSA-N 480.567 4.663 30 40 JJEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OCC(N)=O 408842864 CLWLHFXMDFYHOF-VCVSCTIKSA-N 479.602 4.742 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OCC)c2)C1=O 409060441 ZYQVIULYOUYUAD-UDWIEESQSA-N 497.370 4.968 30 40 JJEB NC(=O)Cn1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c2ccccc21 409308495 XNFJQPDPSYKUOT-UHFFFAOYSA-N 495.926 4.785 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccs2)cc1OC 1104766 ADGFCHSXNVTBPE-QFIPXVFZSA-N 467.518 4.725 30 40 JJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1I 3098433 DTHCHYDTXBBYME-IBGZPJMESA-N 465.331 4.602 30 40 JJEB C=CCn1c(C)cc(C(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)c1C 3344191 ZKOWMUGCCNGSLH-QHCPKHFHSA-N 489.597 4.601 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 9065261 VISHGWUZCKHWAP-FQEVSTJZSA-N 492.553 4.810 30 40 JJEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c1 9353978 CPXUXTHKXQVWMD-AVRWGWEMSA-N 479.573 4.804 30 40 JJEB N#C/C(=N\Nc1ccc(I)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1 9404397 SZEVUEWIQCBUBF-PXLXIMEGSA-N 475.271 4.663 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCC(C(=O)Nc3ccccc3)CC2)n(C2CCCCC2)c1C 9711919 AIWDNXNGMVHEBU-UHFFFAOYSA-N 461.610 4.771 30 40 JJEB Cc1nnc(=O)[nH]c1N/N=C/c1cc(Br)ccc1OCc1ccc(C(C)(C)C)cc1 11905641 FPELPQCLKLOQKF-WYMPLXKRSA-N 470.371 4.558 30 40 JJEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 12661180 PGVFNGOKIOIAPY-NYWPCUTJSA-N 484.637 4.603 30 40 JJEB C=CCN(CC=C)C(=O)CSc1nc2sc(C)c(CC)c2c(=O)n1-c1cccc(C)c1 13137866 IKRCRLWXCWIEAT-UHFFFAOYSA-N 453.633 4.919 30 40 JJEB C#CCn1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c2ccccc21 14408363 PEJKUSAKXGWZQP-GIBKVHAFSA-N 455.517 4.501 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccco2)c1 15920310 HGDFXAFHTAOWEQ-DEOSSOPVSA-N 472.497 4.599 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccc(Br)cc1 21927125 BPIUDXMSMLHBFN-UHFFFAOYSA-N 473.396 4.941 30 40 JJEB COc1ccc2c(c1OC)C(=O)O[C@H]2C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 35005614 CISAKAXFWOLGBK-AFDYPQSWSA-N 492.444 4.638 30 40 JJEB C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc2c3c(cccc13)CC2 59417930 PBSLYJNTDAMHLP-ZCTHSVRISA-N 455.610 4.940 30 40 JJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccs1 102932423 PDZUCMWLEDKOSV-SBXHHDGASA-N 476.598 4.619 30 40 JJEB CCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCC 409041407 VRTROOPSAVBCDI-HCGXMYGOSA-N 455.168 4.960 30 40 JJEB CCOc1ccc(-n2cccc2C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1 409281160 LPNHRTHMVQETIO-UHFFFAOYSA-N 451.324 4.539 30 40 JJEB C#CCOc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409406916 ROYJIALPLYZICH-UHFFFAOYSA-N 458.861 4.519 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1 409408312 XNUYBZQCHNZESI-HZVDNRATSA-N 486.311 4.622 30 40 JJEB COC(=O)[C@@H](C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531383065 WJERFNLWPDCOSK-NEZLHVBRSA-N 491.931 4.548 30 40 JJEB FC(F)(F)c1nnc(S)n1/N=C/c1cccc(OCc2ccc(Br)cc2)c1 1916336 VXAGIMFJFLQXMX-LSFURLLWSA-N 457.275 4.809 30 40 JJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 3102799 TYKJZILCBOKUTE-QHCPKHFHSA-N 486.565 4.949 30 40 JJEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(C)=O)cc3)C(=O)N2Cc2ccco2)cc1 9373101 OJUSCHUUPWZCAQ-MCMRFMRISA-N 477.542 4.651 30 40 JJEB COc1ccc(OC)c(C(=O)COc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4OC2)C3=O)c1 11865114 ZQFNEVDTONQLOK-PPDIBHTLSA-N 470.477 4.901 30 40 JJEB biogenic Cc1nnc(SCC(=O)Nc2c(C#N)c3c(c4c2CCCC4)CCCC3)n1-c1ccccc1 12427706 KYZQVOFCOKECGC-UHFFFAOYSA-N 457.603 4.936 30 40 JJEB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNc1cccc(C#Cc2ccccc2)c1 12634712 YNVZDEUISDOOKX-UHFFFAOYSA-N 487.625 4.620 30 40 JJEB C=CCn1c(SCC(=O)N(CC)C[C@@H]2COc3ccccc3O2)nnc1-c1ccc(Cl)cc1 12860251 MKHLNOPKRSLPGV-LJQANCHMSA-N 485.009 4.565 30 40 JJEB COc1ccc(C(=O)/C(=C(\S)Nc2ccc(C)c(C)c2)[n+]2ccc(N(C)C)cc2)cc1OC 13298017 SDFLIZDJPWCHOD-UHFFFAOYSA-O 464.611 4.725 30 40 JJEB C=CCn1c(SCc2cc(-c3ccco3)on2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 14253450 LPZZIRYEKKSTPK-UHFFFAOYSA-N 499.618 4.702 30 40 JJEB Oc1c(Cl)cc(Cl)cc1/C=N\N1CCN(/N=C/c2cc(Cl)cc(Cl)c2O)CC1 17422575 DNUZXXAEMRXZRB-NFXRTZMGSA-N 462.164 4.697 30 40 JJEB Cc1ccc(S(=O)(=O)/N=C(\NCCc2c[nH]c3ccc(Cl)cc23)Nc2nc(C)cc(C)n2)cc1 18063651 SZURQLNLGGSONH-UHFFFAOYSA-N 497.024 4.526 30 40 JJEB O=S(=O)(/N=C(\c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1 18116805 UDFVLQUZNKZIKQ-WEMUOSSPSA-N 473.520 4.663 30 40 JJEB C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4cccc(Br)c4)n3)cc21 19820187 ACFMOIJKXJWFRX-UHFFFAOYSA-N 470.348 4.736 30 40 JJEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 35913033 ZZTRMSHAVDWZQF-YTFZCUSUSA-N 480.388 4.948 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)c1 85945448 FGDLCJMMXHJNTG-XMMPIXPASA-N 459.546 4.684 30 40 JJEB COc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 100345983 IDJFWIOPHISXSU-RARRKCLYSA-N 457.482 4.592 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@@H]2c2ccc(Cl)cc2)nc1C 102694192 ONNDXQHAAUMBRA-GHNGSUTGSA-N 498.944 4.526 30 40 JJEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223027028 WUHAPYKPHCKARR-XMMPIXPASA-N 462.977 4.661 30 40 JJEB COC(=O)[C@H](C)Oc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1 409298419 NAYNNYNJKRGFJX-KRWDZBQOSA-N 497.507 4.641 30 40 JJEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1)c1cc2ccccc2o1 702952 RITSMTDGEOOJLT-JOCHJYFZSA-N 461.905 4.951 30 40 JJEB CCOC(=O)c1ccc(/N=C/c2cc(Br)cc(I)c2O)cc1 1021322 IDCVLKJMSFZZPO-DJKKODMXSA-N 474.092 4.687 30 40 JJEB Cc1c(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C 3084541 UFXAPZNOLWDSBV-MFKUBSTISA-N 473.445 4.844 30 40 JJEB COc1cc(Cl)c(C)cc1-n1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2ccccc2c1=O 3412824 PMAUYVXERLGLRU-XMMPIXPASA-N 485.009 4.503 30 40 JJEB COc1ccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3ccc(OC)c(OC)c3)c(O)cc2O)cc1OC 8844393 SCPVBRXPKINWTP-NXZHAISVSA-N 490.508 4.924 30 40 JJEB N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2cccc(N3CCCC3=O)c2)c1 8855545 IPVYBUFFZGVNIQ-UHFFFAOYSA-N 470.554 4.668 30 40 JJEB Cc1cccc(N2CCN(c3nc4ccccc4nc3[C@@H](C#N)C(=O)OCc3ccccc3)CC2)c1C 8871142 VQXFMWYCNFHRIX-XMMPIXPASA-N 491.595 4.924 30 40 JJEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 9042941 JSXMKQKTUJISDC-FQEVSTJZSA-N 491.481 4.979 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(C)cc1 9274318 AIXHKUJUVRRGTG-ZHHPLPSFSA-N 470.997 4.811 30 40 JJEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)nnc1-c1ccco1 9789158 LAMSAQOMOZAKDD-UHFFFAOYSA-N 464.526 4.707 30 40 JJEB O=C1CCCC2=C1[C@H](c1cccc(Br)c1)n1nc(SCc3ccccn3)nc1N2 18198834 IESASHGCCNOJMH-IBGZPJMESA-N 468.380 4.750 30 40 JJEB C=CCOc1ccccc1/C=C1/SC(=O)N(CN2CCN(c3cccc(Cl)c3)CC2)C1=O 19911732 ZAKAWVFEFWKPDV-PXLXIMEGSA-N 469.994 4.721 30 40 JJEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(Cl)cc3)oc12 20219412 VXARJXSOMGFBQC-OAQYLSRUSA-N 468.937 4.625 30 40 JJEB COc1ccc(C)cc1N/C=C1/C(=O)c2sccc2N(Cc2ccc(F)cc2)S1(=O)=O 20575833 QLTASOINGYEGED-NDENLUEZSA-N 458.536 4.690 30 40 JJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3CCN(Cc4ccccc4)CC3)c2C#N)C1 23253710 ZCYTVRQTKUZOTD-HXUWFJFHSA-N 450.652 4.527 30 40 JJEB CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 32506530 UEBOTILPRAOJPI-MDIWMREMSA-N 488.475 4.516 30 40 JJEB O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1cc([N+](=O)[O-])ccc1Cl 101276610 FEPJQVKAPHOIFD-CLCOLTQESA-N 471.698 4.855 30 40 JJEB N#Cc1c(N2C(=O)C[C@@H](Sc3cccc(N)c3)C2=O)sc2c1CC[C@H](c1ccccc1)C2 113511827 AJLWJNZKZRCTSI-KSFYIVLOSA-N 459.596 4.899 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)S2)cc1 408529143 GGEDZEDOYFVGMH-JCMHNJIXSA-N 464.568 4.963 30 40 JJEB C=CCNC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 408782338 HDKXQNLVGAJGEW-UHFFFAOYSA-N 454.979 4.960 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C1=O 409130399 HRICWVBWJOVZLP-MFKUBSTISA-N 452.514 4.624 30 40 JJEB CN1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Sc2cc(B3OC(C)(C)C(C)(C)O3)ccc21 2048532851 YBSIZUMMFDDKHN-UHFFFAOYSA-N 465.233 4.518 30 40 JJEB O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1Cl 8438540 PUVUUGPEDVNUIO-GOSISDBHSA-N 452.265 4.576 30 40 JJEB CCCCCCCCNC(=O)[C@@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21 8440588 SXPWDRWOCRTUDU-UQUMJBAASA-N 465.631 4.708 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2cc(F)cc(F)c2)cc1 9189970 NQGMUMBFFCSXPK-YUNKPMOVSA-N 476.405 4.999 30 40 JJEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@H]1c1ccncc1 9290866 MUTABQRNXDUXGI-IBGZPJMESA-N 453.955 4.637 30 40 JJEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4cccc(C)c4)nn32)cc(OC)c1OC 10059677 YZKQQRKMCFKVFJ-QHCPKHFHSA-N 492.601 4.927 30 40 JJEB Cc1cc(C)c(NC(=O)/C=N/OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(Cl)c1 12529263 KKHURGUVDJCCST-LUKCILAXSA-N 458.971 4.594 30 40 JJEB Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3c[nH]c4ccccc34)c([N+](=O)[O-])c2)c(C)c1 12561320 MQNBFLPPYMGREI-AFUMVMLFSA-N 463.519 4.940 30 40 JJEB O=C(O)c1cc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccc(F)cc3)o2)ccc1Cl 15162345 KZEGYVKHHDFBHJ-KIBLKLHPSA-N 493.842 4.953 30 40 JJEB COc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(F)c3)S2)cc1 15305009 RHXXUSYOBNYNLN-AOKXBXCXSA-N 463.534 4.995 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@H]3c3ccco3)c2c1 15920318 GLBYJUISTDISDI-CJVCNUQRSA-N 468.509 4.990 30 40 JJEB N#Cc1c(NC(=O)CSc2nc(COc3ccc(Cl)cc3)n[nH]2)sc2c1CCCC2 20975463 DLUNDFASGWKWFQ-UHFFFAOYSA-N 459.984 4.580 30 40 JJEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(/C)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 33412162 GQPXRZGIZUEPCQ-UCQKPKSFSA-N 474.926 4.894 30 40 JJEB Cc1ccc(N2C(=O)[C@H](/C=N/c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)C(=O)NC2=S)cc1 100200256 KVOFPIGQAABVDO-PFRKPPGBSA-N 490.566 4.821 30 40 JJEB COc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC 102859871 ABPVQVZEBGJRJY-NHFXJNLRSA-N 476.510 4.841 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1C 102929117 YNCSEFXCJZBXQX-HOGKFDNTSA-N 493.357 4.783 30 40 JJEB CCOC(=O)COc1c(Cl)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br 408931131 HOMHZHPVJSQDSJ-ZMOGYAJESA-N 481.774 4.632 30 40 JJEB CC[C@@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Cl 409352009 XTIALHKIJLEQCC-LLVKDONJSA-N 480.746 4.586 30 40 JJEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(OCc2cccc(F)c2)cc1 409405884 IQOMACYKDYJWOZ-LKSLQULUSA-N 483.543 4.953 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC)cc1Cl 1531292107 HGWVDAQGWWZEQZ-FOKLQQMPSA-N 464.747 4.664 30 40 JJEB Cc1nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c(C)c1C(=O)Nc1ccccc1 716405 SRCBJXRXPFYTJR-UHFFFAOYSA-N 469.522 4.904 30 40 JJEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(N(C)C)cc3)c3nc4ccccc4nc23)cc1 2395040 QPQLUSHAQDIJRF-MUFRIFMGSA-N 463.545 4.676 30 40 JJEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)c1 3288383 KBBPPJCDTPNDQJ-UHFFFAOYSA-N 478.980 4.922 30 40 JJEB N#Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)c(F)c1 8832592 VDXYHUTVYYHPPT-UHFFFAOYSA-N 468.941 4.627 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(F)cc2)cc1 9363553 VJPJYTGPDHUHPR-QHCPKHFHSA-N 475.472 4.794 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 9373710 KADOFUSYCBKCEM-BVZFJXPGSA-N 479.573 4.660 30 40 JJEB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2ncc(C#N)c(N)n2)cc1 9951617 QNORPXRWUKMFNO-DEOSSOPVSA-N 494.580 4.562 30 40 JJEB Cc1c(C#N)c(NC(=O)COC(=O)/C=C/c2cccc3cccnc23)n(Cc2ccc(F)cc2)c1C 12937909 IRHLVOFGOMXISV-JLHYYAGUSA-N 482.515 4.907 30 40 JJEB COc1ccc(NS(=O)(=O)c2cccc(C(=O)[C@@H](C#N)c3nc4ccccc4s3)c2)cc1 32682239 HNTBGZLNNLJADQ-LJQANCHMSA-N 463.540 4.596 30 40 JJEB C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl 33605743 PJZBYDQASVHBHG-FQEVSTJZSA-N 490.073 4.786 30 40 JJEB CCNC(=O)c1cccc(NC(=O)CO/N=C(\C)c2ccc(OCc3ccc(F)cc3)cc2)c1 96257551 XTILHIRFKASXHR-UXHLAJHPSA-N 463.509 4.534 30 40 JJEB Cc1ccc(S(=O)(=O)N(Cc2ccc(C#N)cc2)C(=O)O[C@@H]2C[C@]3(C(C)C)CC[C@]2(C)O3)cc1 100941417 OEBKVFZEJDXYAO-AFESJLNVSA-N 482.602 4.930 30 40 JJEB O=C1C(=O)N(c2cccc(Br)c2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(/O)c1ccccc1 101104135 DJCKFZMVARPDFG-GOBJLOIFSA-N 479.286 4.984 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1 102729901 VKZIXKMYQOUOSA-ZHHPLPSFSA-N 462.502 4.715 30 40 JJEB O=[N+]([O-])c1ccc(Cl)c(/C=N\Nc2nc3nonc3nc2Nc2ccc(Br)cc2)c1 102871459 NWEWTVVXYUIUOZ-ZBKNUEDVSA-N 489.677 4.527 30 40 JJEB CC1(C)CCC[C@](C)(C#CCN2CCc3ccccc3[C@H]2CN2C(=O)c3ccccc3C2=O)O1 103459678 IVXVPTKNSXUVIX-VAVYLYDRSA-N 456.586 4.623 30 40 JJEB CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C 118918516 PXRDIEDWVBDAAX-LLPCUEEJSA-N 455.639 4.709 30 40 JJEB COc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)cc(Br)c2O)S1 408721806 ZDCDTEHTLLOSHJ-AUWJEWJLSA-N 484.169 4.817 30 40 JJEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccc(I)o1 408751649 BCVXKDXHASLDET-XFFZJAGNSA-N 475.105 4.538 30 40 JJEB O=C(NCc1ccc(/C=N/c2cccc(Br)c2)o1)C(=O)Nc1cccc(Cl)c1 408783311 MKAFEUQEXPZCCQ-FOKLQQMPSA-N 460.715 4.701 30 40 JJEB C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cc(Cl)ccc2C)C1=O 408803994 BPDOBYPIENCAGZ-MHWRWJLKSA-N 475.726 4.642 30 40 JJEB C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(OC)cc2)C1=O 409238302 MRGNDFJQRLJMJF-HZHRSRAPSA-N 472.522 4.535 30 40 JJEB COC(=O)COc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409285902 VBLJDJMISQXVGX-UHFFFAOYSA-N 453.926 4.532 30 40 JJEB CCOc1cc(Br)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409287513 WAOLZVXMQSWCKX-UHFFFAOYSA-N 495.171 4.519 30 40 JJEB O=C1C[C@H](c2coc3ccccc3c2=O)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1 1082733079 WONSVGCMJFJESM-SZMVHAFZSA-N 494.455 4.621 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1ccc(Cl)cc1Cl 1528843175 QUPKPKNDQPVKRJ-FVPRGGCJSA-N 497.378 4.968 30 40 JJEB C#CCOc1c(CC=C)cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC 1531249393 AYVKOXLRQIXVRD-JVWAILMASA-N 494.389 4.743 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(OC)ccc2C)nc2sc3c(c2c1=O)CCCC3 1465446 CMAQZDQENRPROI-UHFFFAOYSA-N 455.605 4.571 30 40 JJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3C2=O)cc1OC 2107310 BRZGCXPTZHMUMV-MSXFZWOLSA-N 462.454 4.556 30 40 JJEB biogenic C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC 2241083 ICAIUWFRZFMXPS-UHFFFAOYSA-N 458.971 4.744 30 40 JJEB Cc1cc(C)nc(N/C(=N/C(=O)Cc2cccs2)NCCc2c[nH]c3ccc(Cl)cc23)n1 8758698 ADGXKJCGZFTZME-UHFFFAOYSA-N 466.998 4.659 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc2c([nH]c3ccccc32)c1=O 8768371 FODMDDWIYBMMEB-UHFFFAOYSA-N 474.464 4.693 30 40 JJEB NS(=O)(=O)c1ccc(-c2ccc(/C=N/Nc3ncnc4scc(-c5ccccc5)c34)o2)cc1 9292410 XPUBWGJEFWCSLZ-KKMKTNMSSA-N 475.555 4.712 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC(C)C)cc2)cc1 9339628 FAPQFYOYRNIYRD-IUKMQXEJSA-N 480.605 4.636 30 40 JJEB CCN1C(=O)C[C@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1ccc(Cl)c(Cl)c1 9678868 RBTIJKLDWABDRF-UVPKWBSNSA-N 466.346 4.672 30 40 JJEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OC)c(OC)c1)O2 16741245 DZIPTRUKSBNGDO-MYYYXRDXSA-N 482.492 4.959 30 40 JJEB C=CCSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1 16755368 KHYXOEYXOBJTFL-UHFFFAOYSA-N 454.555 4.927 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)cc1Cl 20230631 MQOIHQIKYIRNIX-FQEVSTJZSA-N 463.361 4.532 30 40 JJEB COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1OC 20575682 JWUFLTKFJNSDJG-BKUYFWCQSA-N 470.572 4.560 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3c(C)cccc3C)c(OC)c2)SC1=S 408572122 FGUPWQCUOYRYGV-MOSHPQCFSA-N 468.600 4.717 30 40 JJEB CCOc1cc([C@@H]2NC(SC)=NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 408730553 HWIUJGNTVIOOKF-QFIPXVFZSA-N 455.536 4.799 30 40 JJEB C=CCOc1ccc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OC 408899027 RXNVOSBXQUPBTJ-UHFFFAOYSA-N 451.563 4.710 30 40 JJEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12 408918303 IVYSFTZLFOBKJN-URFUVCHWSA-N 462.332 4.917 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)cc(I)c3O)S2)cc1 408960579 GZRGXYQSAFSIEH-VGOFMYFVSA-N 470.719 4.850 30 40 JJEB 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Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc(OCc3ccccc3)c2)s1 16742350 VFXXQWYIABSRQX-NRFANRHFSA-N 473.510 4.801 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20262923 MNFNVBJEIVBUHG-RUZDIDTESA-N 498.595 4.933 30 40 JJEB O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl 32634920 ABYHMSIFPMVWRM-YFUJKSOUSA-N 494.988 4.931 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2OC)cc1OC 35147131 HBZGAEDYSIAPLD-SANMLTNESA-N 487.552 4.842 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1 102010114 SAZLSIQUBWVOIE-OHOZJJFFSA-N 481.589 4.574 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 102864146 AKHLHZNDQJQVNW-NHFXJNLRSA-N 462.483 4.533 30 40 JJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(C)C)cc1 138508628 RLEJERCRTRWKFV-JFJYTDJESA-N 485.646 4.719 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1F 170072034 ITESWKMVIBMRGM-FQEVSTJZSA-N 476.342 4.982 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1Br 408808333 FOPUKAGEPXHKPB-OQLLNIDSSA-N 475.726 4.642 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(O[C@@H](C)C(=O)O)ccc2ccccc12 409276956 YLHJMLYYBVPUKW-AWEZNQCLSA-N 494.345 4.609 30 40 JJEB COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 6077260 CMIMDTTZXYBKNC-CJAUYULYSA-N 455.514 4.684 30 40 JJEB COc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1Cc1cccnc1 9242469 RBXJAZGWLLMODC-DEOSSOPVSA-N 458.514 4.656 30 40 JJEB CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@@H]21 9313202 HCYYIRCJIHTTLP-GRSOWLQASA-N 473.529 4.651 30 40 JJEB CC(C)c1nc(N2CCN(CC(=O)Nc3ccc(Cl)cc3Cl)CC2)c(C#N)c2c1CCC2 9409683 FKOPEVUXXHWQDC-UHFFFAOYSA-N 472.420 4.633 30 40 JJEB C[C@@H](Sc1nnc(Cc2ccccc2)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 9606651 IBZPFFXWYHLVOW-OAHLLOKOSA-N 451.621 4.727 30 40 JJEB CCOC(=O)c1sc(NC(=O)c2cc(I)ccc2Cl)c(C#N)c1C 9679138 LGWYGIHHIFKXFP-UHFFFAOYSA-N 474.707 4.615 30 40 JJEB COc1ccccc1-n1cnnc1S[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 9788870 FEXRUBNKKRHGIP-CQSZACIVSA-N 453.593 4.597 30 40 JJEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(Br)cc3s2)cc1 11612173 REYGPWCDXPEEQI-UHFFFAOYSA-N 492.420 4.674 30 40 JJEB CCOc1cccc(NC(=O)[C@H]2CC(=O)N(/N=C(\C)c3ccc(Br)s3)C(=N)S2)c1 15240259 OEWUZNUANBLQKB-LYRFSFDZSA-N 495.424 4.541 30 40 JJEB CC/N=c1\scc(-c2ccccc2)n1/N=C1/C(=O)N(CC(=O)Nc2cccc(C)c2)c2ccccc21 32704627 KTFYXPRRMOGGFV-LDOSNJLXSA-N 495.608 4.683 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102892602 QDXNFCBIZVGILJ-NXLSWJSLSA-N 470.481 4.780 30 40 JJEB O=C(/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21)c1cccc(Cl)c1 102968007 QAYGVBZHOMMYHG-LYBHJNIJSA-N 473.701 4.987 30 40 JJEB COc1ccc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)c(O)c1 102982743 LDZBUMIPTRGJAR-YDZHTSKRSA-N 490.925 4.599 30 40 JJEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(I)c1OC(C)C 408595445 WXLVVZUFJAPZPM-KEBDBYFISA-N 470.263 4.546 30 40 JJEB N#Cc1ccccc1CSc1nc2ccc(NC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)cc2s1 408750622 PMFFUUJIALXXKE-MFRYECHYSA-N 461.568 4.922 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(OCC)c(OC)cc2C)C1=O 409056726 SXSLKEXXHDGHPG-STZFKDTASA-N 481.570 4.572 30 40 JJEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC 409066571 BYABWKVZWILGEW-QGOAFFKASA-N 466.921 4.617 30 40 JJEB C=CCOc1ccc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC 409293220 JRHPHMOHHOLFJR-UHFFFAOYSA-N 456.340 4.567 30 40 JJEB CCOc1cc2c(cc1C=Nn1c([C@H](C)CC)nc3ccc(Br)cc3c1=O)OCO2 409325292 XTWRPARNJYJJNO-CYBMUJFWSA-N 472.339 4.682 30 40 JJEB COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccc(OC)cc1OC)C3=O 524729896 NNLADORLTZRWOJ-DUQUIBLKSA-N 459.454 4.516 30 40 JJEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 708046 JETRVMCEHPSUHM-IBVKSMDESA-N 475.541 4.545 30 40 JJEB CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 781220 UJOAYURSDMWSAN-YIGJPRQDSA-N 467.562 4.971 30 40 JJEB Cc1nnc(C)c2c(C)n(/N=C/c3cc(Br)cc(Br)c3O)c(C)c12 1301487 GVFZYBUXEZWNSJ-IFRROFPPSA-N 452.150 4.778 30 40 JJEB CCOc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)cc(Cl)c1OCC(=O)O 2114192 QNHWSWFGEUUIQN-SXGWCWSVSA-N 467.330 4.747 30 40 JJEB Cc1ccc(C)c(-n2ccnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)c1 9607805 SISADQHWBQSHDX-FQEVSTJZSA-N 463.607 4.689 30 40 JJEB CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1cccc(C#Cc2ccccn2)c1 12556258 KGNRTFMDMNKOKE-QHCPKHFHSA-N 476.374 4.637 30 40 JJEB O=C(NCCc1ccccc1)[C@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccccc2)S1 12629610 PUHBMEZOFSZIQT-SBGXGKRISA-N 461.562 4.706 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 16713618 WGWPPBRQLMDBRT-SANMLTNESA-N 487.552 4.889 30 40 JJEB O=C1CCCC2=C1[C@@H](c1ccc(O)cc1)c1c(nc(SCc3ccccc3Cl)[nH]c1=O)N2 100888181 SNNBUENHCGBOGM-LJQANCHMSA-N 465.962 4.986 30 40 JJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc(Br)cc1 408749701 IXWYVDMFRQVXDH-KSEXSDGBSA-N 457.284 4.786 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Br)c1OCC#N 408983821 CZDBQXSBWVIUHN-BOPFTXTBSA-N 458.337 4.560 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)ccc1OCc1ccc(Br)cc1 409340818 BDCIEWFXFFRORI-UHFFFAOYSA-N 484.737 4.979 30 40 JJEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc2ccccc2c1 409356253 GGXPVQBKVUJWLT-UHFFFAOYSA-N 471.586 4.587 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1531303345 CQMQSPQXJPWPPO-ZGUVFNMESA-N 474.355 4.581 30 40 JJEB N#CC[N+]1(CCCNP2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)CCOCC1 3168427 BRESXMNCLYPEGR-UHFFFAOYSA-N 450.499 4.642 30 40 JJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1ccc(C(C)=O)cc1 8385385 GGHSYUGWVABHMQ-HZYJKNPPSA-N 455.967 4.997 30 40 JJEB Cc1cc(C2=NN/C(=N\C3CCCCC3)SC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 8773137 PAFDDRLRSKCGIG-UHFFFAOYSA-N 476.650 4.621 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)cc2)cc1 8818116 RLBNBJUKPLCPIU-HXUWFJFHSA-N 450.516 4.647 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1 9067556 FWNGIXMSSPAEOU-MOBKVPTQSA-N 456.970 4.502 30 40 JJEB COc1ccccc1N(CCC#N)C(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1 9129607 DHANRWSRNSMHFO-UHFFFAOYSA-N 487.541 4.981 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 9312988 KXXAUTXXRHBAEC-HFJWLAOPSA-N 469.537 4.840 30 40 JJEB biogenic COc1cc(C#N)ccc1O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 13114466 CZGHMUMFMYJMRO-NRFANRHFSA-N 482.290 4.996 30 40 JJEB Cc1cccc(Nc2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@H]3CCCO3)s2)c1 16629654 MZDRWPWSQOKTRN-GOSISDBHSA-N 482.635 4.790 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OC)c(OCC)c1 16688308 JRKPAHKKOQRUNX-FQEVSTJZSA-N 453.922 4.879 30 40 JJEB C=CCn1c(SCC(=O)N2CCN([C@H](C)c3ccccc3)CC2)nnc1-c1ccc(Cl)cc1 23053388 KNIVAFSMHWEJJN-LJQANCHMSA-N 482.053 4.782 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(F)cc2)c(C)c1 24081111 OERRPRTWSBMZGN-DEOSSOPVSA-N 466.553 4.619 30 40 JJEB N#Cc1nc(-c2ccco2)oc1N1CCN(C/C(O)=N/c2ccccc2-c2ccccc2)CC1 32777904 JITUOVXOIPXIRP-UHFFFAOYSA-N 453.502 4.883 30 40 JJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccn1 35164801 WPHJBTIFSTZQAW-XMMPIXPASA-N 494.592 4.860 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OCC)c(OC)c2)cc1 102806078 IRMUPKQSZHRSNY-IUKMQXEJSA-N 488.540 4.510 30 40 JJEB C#CCOc1ccc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1Br 408949809 CHLXMHODTSKPSL-CPNJWEJPSA-N 457.349 4.751 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc3ccccc23)c(OC)c1 409126536 CDQPSOGAPJNWIZ-VWLOTQADSA-N 485.536 4.892 30 40 JJEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-c3cc(Cl)ccc3C(=O)OC(C)C)o2)cc1 409191271 FVFKVUITNAYXSS-ZMOGYAJESA-N 460.939 4.786 30 40 JJEB CCOc1c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409301209 DGDJACAGWYWIRG-ZDUSSCGKSA-N 473.327 4.862 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC#N 409312220 KEWPOPQTJSPDDK-OAHLLOKOSA-N 482.382 4.523 30 40 JJEB N#Cc1cccnc1N1CCN(C(=O)Nc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)CC1 509854625 OZPJPCDSWGVLGZ-UHFFFAOYSA-N 494.477 4.578 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c(Cl)c1 1531242431 LENHBBMZJKRKMJ-BHGWPJFGSA-N 492.757 4.501 30 40 JJEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1OC 702465 YKJXPCMMCWRDPG-NRFANRHFSA-N 493.560 4.783 30 40 JJEB Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1 2264917 HBLLLXHLPFIWRS-KBVAKVRCSA-N 466.520 4.551 30 40 JJEB COc1ccc(-n2c(SCC(=O)N(C)CCC#N)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2626049 BRODMLGRRISVGK-UHFFFAOYSA-N 463.607 4.705 30 40 JJEB Cc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C/c1ccc(OC(=O)c2ccncc2)cc1 3214967 IWXKATDKLNQEPL-RWPZCVJISA-N 466.522 4.930 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 8894829 VHZLLPANYXDCGU-HSZRJFAPSA-N 462.502 4.952 30 40 JJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 8996772 XQKXUGDAHBGKFN-SBXHHDGASA-N 450.579 4.581 30 40 JJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)sc1C 9186766 MQFBAEWAMKXFST-GOSISDBHSA-N 453.451 4.590 30 40 JJEB C=CCN(Cc1cccs1)C(=O)CSc1ncc(-c2ccc3c(c2)OCCO3)n1CC 9731070 GJJRDDGUMJEAGZ-UHFFFAOYSA-N 455.605 4.710 30 40 JJEB COc1cccc(C(=O)[C@H]2[C@H](c3ccc(Cl)cc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N23)c1 12371524 CLMCMPHMONETGC-JHXDXHAQSA-N 483.955 4.595 30 40 JJEB COc1cc2c(cc1OC)[C@H](CC#N)N(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]31)CC2 20755656 BLVNXMPBYFIFNR-LCGXDBNVSA-N 464.606 4.831 30 40 JJEB biogenic O=C(O)c1ccc(Cl)c(/N=C/c2cc(Br)c(I)o2)c1 59105169 APDSRVSPTSIXRP-FZSIALSZSA-N 454.445 4.749 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1 102874166 BXPDRHIIVUFPDK-BFLOGMOSSA-N 484.552 4.816 30 40 JJEB COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCC(=O)Nc1ccccc1 408909422 HBCCWKYPNNSXAY-UHFFFAOYSA-N 492.325 4.938 30 40 JJEB CCCOc1c(I)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OCC 409092998 YKOMFBAYXBFCIU-WJDWOHSUSA-N 477.298 4.823 30 40 JJEB CC[C@@H](C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1 2394761 PLPPYIJHFCBASS-DENIHFKCSA-N 471.605 4.770 30 40 JJEB CC1(C)SC(=S)N(/N=C/c2ccccc2O)[C@@H]1N(O)C(=O)Nc1ccc(Cl)cc1 8951436 MTZXKUFKUGXGGR-BTZNOAQDSA-N 450.973 4.741 30 40 JJEB CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(C(F)(F)F)c3)S2)c1 9075835 XSKUWPQQXALQKQ-YIGGXCJMSA-N 451.470 4.694 30 40 JJEB N#Cc1c(NC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)sc2c1CCCCC2 9545640 ZNTWZDRSDHFXNA-UHFFFAOYSA-N 452.392 4.969 30 40 JJEB C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)C(=O)Nc1cccc(C#N)c1 9670722 VOISKEZMBDDSNB-OAHLLOKOSA-N 460.950 4.974 30 40 JJEB COc1ccccc1CN1COc2ccc3c(c2C1)O/C(=C\c1ccc(OC)c(OC)c1OC)C3=O 13723073 PSVUPLNDBPUUFI-CFRMEGHHSA-N 489.524 4.689 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)(C)C)cc1 16806151 ZFDRTVVVBNRQFQ-BXKMTCNYSA-N 463.574 4.922 30 40 JJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccc(OC)c(OC)c4)nn32)cc1 17242712 AJHABTUIDCXBNV-HSZRJFAPSA-N 460.534 4.629 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1F 33715369 POKIMXGUOQWBCR-SFHVURJKSA-N 481.597 4.750 30 40 JJEB COc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(O)cc2)c1 44859277 BQDMYFJCXNNWCC-HSZRJFAPSA-N 458.518 4.508 30 40 JJEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccc2ccccc2c1 59139962 BGHWJFQQLKFFOI-UHFFFAOYSA-N 486.593 4.755 30 40 JJEB O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc(Br)cc1 101062653 AOUVQWMUDOYRHQ-NHFXJNLRSA-N 478.298 4.774 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(F)cc1 102890867 XBKBJIUZVQFKDN-SBXHHDGASA-N 468.569 4.624 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 169928096 LHHKKZIVQFWAKT-OAQYLSRUSA-N 488.378 4.851 30 40 JJEB Cc1c(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c2ccccc2n1Cc1ccccc1C#N 205707043 PCJFQCDGYLUTBQ-FSJBWODESA-N 473.554 4.858 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\SC(=Nc3cccc(C)c3)NC2=O)cc1OC 408811026 KTXOQMSLKKOYAA-PDGQHHTCSA-N 457.349 4.670 30 40 JJEB CN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc2ncccc2c1 408965174 UICBSLMOASFFBD-ONBPWHQPSA-N 487.322 4.779 30 40 JJEB C#CCOc1c(Br)cc(C[C@@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC 409160783 IYYLSOPNSXGMAZ-IBGZPJMESA-N 492.366 4.806 30 40 JJEB CC(=O)Oc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409289947 PWBOEPBIECLLTB-UHFFFAOYSA-N 496.401 4.798 30 40 JJEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 409361070 OUWXOEKZTXWNRZ-UHFFFAOYSA-N 454.621 4.945 30 40 JJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CCc4c([nH]c5ccccc45)C3)C[C@H]1C)C2=O 1547138691 PVCBVHAGFYZEEA-ASHKIFAZSA-N 492.959 4.704 30 40 JJEB biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccnc2)cc1 1411060 UMUBJONNXGCTOI-RUZDIDTESA-N 467.525 4.783 30 40 JJEB NC(=O)c1c(NC(NC(=O)c2ccccc2F)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 2050097 OXIFEYAHAHIJSD-UHFFFAOYSA-N 483.409 4.528 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 6196397 ZRBCJVFBJNSUPM-SIBVEZHUSA-N 477.557 4.637 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 6442977 COAMIROMXAYJLD-KDYSTLNUSA-N 491.584 4.563 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OCC 9275716 FXLAVGZZDAYOPP-AYWGPLOBSA-N 486.996 4.511 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(OC(F)F)cc1 9425410 JLLXPSPFQRKWED-UHFFFAOYSA-N 474.533 4.938 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc(O)c1 9463483 ZVROZQQQHBJPBO-RUZDIDTESA-N 473.525 4.504 30 40 JJEB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C(=O)NC1(C#N)CCCCC1 9509429 VHPJODJFFWFFEE-MRXNPFEDSA-N 466.994 4.862 30 40 JJEB O=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(F)c3)S2)cc1 9704318 XMVXSHHHHLEJMB-UBUZMBAGSA-N 477.517 4.684 30 40 JJEB Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2C#N)cc1 12421196 MINPPYSVMASSHE-UHFFFAOYSA-N 450.564 4.699 30 40 JJEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccccc1-c1ncc(-c2ccccc2)o1 12862345 PMJWPPBSTZBELL-UHFFFAOYSA-N 486.553 4.732 30 40 JJEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3)S2)cc1 13403398 XJKZDASSSLUYQT-PQHDRGKASA-N 489.553 4.584 30 40 JJEB Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)C(C#N)(C#N)[C@@H]3C=Cc4ncccc4N23)c(C)c1 16037303 CJCSCIUXVRFEFX-NXCFDTQHSA-N 475.508 4.891 30 40 JJEB COc1ccc(CC/N=C/[C@@H]2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1OC 17859897 OGMYRHCLMRWJQJ-IETDBYTCSA-N 476.480 4.508 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20228672 CZIPDANUNXYKTK-RUZDIDTESA-N 480.605 4.794 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc(O)c3)c2c1 35164949 XOBTWTVOTGDDCB-VWLOTQADSA-N 468.509 4.703 30 40 JJEB COc1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2Cc2ccccc2)cc1 55211634 WATSFUIBUKMNJF-GYRUEZOASA-N 475.570 4.864 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(I)c1OC 59106054 CPWBVNVOUWAESP-MHWRWJLKSA-N 498.317 4.729 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2ccc(F)cc2)cc1C 103143792 FZGFJJKDWAZRGS-ZHHPLPSFSA-N 455.526 4.771 30 40 JJEB C=CCn1c(CCCC)nnc1SCC(=O)Nc1nc(-c2ccc(OC)cc2)c(C)s1 408560129 BHKBUAUEQWXERJ-UHFFFAOYSA-N 457.625 4.978 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OCc1ccc(C)cc1 409127670 FJHDQOJPGYIAQL-NRFANRHFSA-N 498.373 4.801 30 40 JJEB C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OC 1531289418 FFKQSYUZLVBUGC-AFUMVMLFSA-N 470.367 4.739 30 40 JJEB COCCN1C(=O)/C(=C/c2cc(Br)cc(OC)c2OC)S/C1=N\c1ccccc1 8400579 IVIOYKGOUFJZLR-JQBWMORPSA-N 477.380 4.717 30 40 JJEB Cc1ccccc1N1O[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@@H]1c1cccs1 8741687 ODKVWSKHQDRQMD-BHIFYINESA-N 475.595 4.920 30 40 JJEB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2sccc2C#N)cc1 9127444 URSGILLFDLWUBO-VAWYXSNFSA-N 468.538 4.976 30 40 JJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c(OC)c1OC 9129668 PVLWLSKVKLDCMF-QHCPKHFHSA-N 450.535 4.875 30 40 JJEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9273023 RRSAQFPEUULGND-JOCHJYFZSA-N 491.887 4.990 30 40 JJEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc(Br)c1O 9296005 NMHYWHRKEYOXST-QIHNDPBESA-N 491.363 4.574 30 40 JJEB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)c1ccc(N2CCOCC2)cc1 9583544 VATXPGUUXULYQG-JLHYYAGUSA-N 450.542 4.726 30 40 JJEB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)CCOc3ccc(C(C)(C)C)cc3)c2C#N)C1 12565653 CARZNDYPNRTEGP-MRXNPFEDSA-N 454.592 4.993 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@@H]2c2ccc(F)cc2)cc1 16732207 ZAAPBULESVZAEX-LJQANCHMSA-N 466.490 4.585 30 40 JJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1C#N 23908674 BHYGXDLIYRDNLQ-UHFFFAOYSA-N 453.955 4.607 30 40 JJEB O=[N+]([O-])c1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Sc1ccc(Cl)cc1 32116850 CXPWMJNVPLKYEK-BRJLIKDPSA-N 488.932 4.611 30 40 JJEB N/C(=N\S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)nc(Cl)c1 33376654 RSMWWIABHLLQLE-UHFFFAOYSA-N 466.190 4.520 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)c1ccccc1 33600908 OCFDFNAXLZABFD-UHFFFAOYSA-N 461.374 4.676 30 40 JJEB CCOc1ccc2nc(NC(=O)CSc3nc4cc(OC)c(OC)cc4cc3C#N)sc2c1 35292211 VQDLCXMIDBNZJM-UHFFFAOYSA-N 480.571 4.863 30 40 JJEB C=CCOc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1 58884173 DIHFWLACCYXGFI-ONNMZWHZSA-N 470.529 4.927 30 40 JJEB C#CCOc1c(Br)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OCC 59106052 JOPILCKKFYLZJL-LDADJPATSA-N 475.339 4.891 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC)cc3)[C@H]2c2cccs2)nc1C 102929656 FNUROPJWKVNGCJ-SELCWUDQSA-N 498.582 4.715 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 253570935 OHBNETHRCGENAR-JJJOKGKYSA-N 452.510 4.568 30 40 JJEB CCN1C(=O)C[C@H](C(=O)Nc2cccc(OC)c2)S/C1=N\c1cc(Cl)cc(Cl)c1 8432499 IUUHDISQDQLGGH-BJUXRVGASA-N 452.363 4.982 30 40 JJEB C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)n1 8917044 TYTWYAPCNRXYJQ-UHFFFAOYSA-N 489.022 4.876 30 40 JJEB N#Cc1ccccc1Cn1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)c2ccccc21 9013431 HSXFKTCEMVKUPP-WSDLNYQXSA-N 450.454 4.657 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(Cc3cccs3)n2C)n(-c2cccc(F)c2)c1C 9206457 LPVSRNDBEVMTRL-UHFFFAOYSA-N 480.594 4.617 30 40 JJEB N#Cc1ccccc1Cn1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc21 9260495 JPKYDGNCAKBMSS-ZMOGYAJESA-N 450.473 4.793 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 9270701 YUPHURORJBUWMV-IUKMQXEJSA-N 480.605 4.636 30 40 JJEB COc1ccc(/C=N/n2c(N)c(C(=O)Nc3cc(C)ccc3C)c3nc4ccccc4nc32)cc1OC 9424535 ZBLBOCLQLYMAQA-FJEPWZHXSA-N 494.555 4.935 30 40 JJEB C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2ccncc2)n1C1CC1 9503091 BIYWFBPNPJPTIM-UHFFFAOYSA-N 490.452 4.806 30 40 JJEB Cc1cccc(C)c1-n1nnnc1S[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 9727987 FXLNGJTUNMQVOC-HNNXBMFYSA-N 452.609 4.601 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1C12CC3CC(CC(C3)C1)C2 14945344 YOIQVRGECPEDBH-UHFFFAOYSA-N 467.595 4.879 30 40 JJEB C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)c(OCC)c2)SC1=S 15011870 YGKROHMKYNHQOB-XDHOZWIPSA-N 470.528 4.600 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2C(F)(F)F)cc1OC 18198478 MGNBNGPYYGNGGY-JLCFBVMHSA-N 470.451 4.730 30 40 JJEB CCCCCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O 95681981 OAYMMZINKVZLFN-UHFFFAOYSA-N 457.395 4.750 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O 408702931 VUFMFKKGTJUNRQ-CVJKAFSHSA-N 465.546 4.584 30 40 JJEB Cc1nc2sc3c(c2c(=O)n1/N=C/c1cc(Br)c(O)c(Br)c1)CCCC3 408719502 QVTANXWOWROMFV-ODCIPOBUSA-N 497.212 4.758 30 40 JJEB C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1Cl 409051782 FBYLERLRVNFLQV-PDGQHHTCSA-N 477.369 4.706 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)CC)c(OC)c1 409293655 JAWKWLILDLLJPJ-CQSZACIVSA-N 458.356 4.790 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC)c([N+](=O)[O-])c1 409322241 JKYURZYTICTHOT-UHFFFAOYSA-N 473.327 4.691 30 40 JJEB Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 845150 IQRBFSUQWWFWOC-MRVPVSSYSA-N 461.307 4.670 30 40 JJEB CCOC(=O)C1=NN(c2ccc(OC)cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2372283 ZTOOJRVITUDFSO-QHCPKHFHSA-N 469.588 4.810 30 40 JJEB C=CCNc1nnc(SCc2nc3sc(C(=O)Nc4ccc(C)cc4C)c(C)c3c(=O)[nH]2)s1 3427682 WYNSXOIEDSDCNG-UHFFFAOYSA-N 498.659 4.904 30 40 JJEB COc1ccc(C(=O)/C=C\Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c(OC)c1 6101574 DCFIELGBKQRTCL-PFONDFGASA-N 452.532 4.622 30 40 JJEB COc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)c1 6280976 FEGLSYAYNQOKHR-AFMDSPMNSA-N 469.541 4.992 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc(Cl)c3)ccc2O1 9424612 SXWZOGJVSVTMGH-CMJOXMDJSA-N 460.917 4.837 30 40 JJEB N#CCCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nc2ccccc21 9634755 WXRIJYNOVDIJCA-HXUWFJFHSA-N 462.575 4.567 30 40 JJEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccccc1 9850935 KIRRTIDPQWOTHA-MCMRFMRISA-N 459.527 4.576 30 40 JJEB C=CCOc1ccccc1[C@@H]1NC(=S)N(c2ccccc2)C(C)=C1C(=O)Nc1cc(C)on1 10353200 KYQNRZRYMVOHRV-QHCPKHFHSA-N 460.559 4.896 30 40 JJEB C=CCNC(=O)[C@H](C)Sc1nc2scc(-c3ccccc3)c2c(=O)n1Cc1ccccc1 16995908 FRLUZXWGLDWDQN-KRWDZBQOSA-N 461.612 4.956 30 40 JJEB C=CCN(Cc1cccs1)C(=O)CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 17897713 PPGJKBUXMTXDDX-UHFFFAOYSA-N 474.055 4.889 30 40 JJEB COc1c2c(cc3c1[C@@H](C#CCOc1ccc4ccccc4c1Br)N(C)CC3)OCO2 20112706 ZGWGHDUMKQQNII-LJQANCHMSA-N 480.358 4.951 30 40 JJEB biogenic Cc1ccccc1N1CCN(CN2C(=O)S/C(=C/c3cn(CCC#N)c4ccccc34)C2=O)CC1 20265889 CWGOJHDSYDLAJN-KOEQRZSOSA-N 485.613 4.679 30 40 JJEB Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5F)CC4)o3)o2)cc1 33011589 LEHUPTIJKJPRHQ-UHFFFAOYSA-N 486.503 4.795 30 40 JJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2ccccc2c1 33834450 FZFMJVMXSXMZIG-CFJRQAHESA-N 493.625 4.749 30 40 JJEB C=CCOc1c(CC=C)cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1OC 59136394 SNIVTGMDXBXLHA-GHRIWEEISA-N 452.507 4.799 30 40 JJEB C#CCOC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)c(I)c1 226334496 LNBOSOPQPWMKDG-UXBLZVDNSA-N 497.126 4.822 30 40 JJEB Cc1ccc2c(c1)[C@@H]1C[N@+](C)(CC(=O)Nc3ccc(F)cc3)CC[C@H]1N2C(=O)c1ccc(F)cc1 245285643 YCLLUAGTCZSCSF-ZNZRUVHSSA-O 476.547 4.875 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc([N+](=O)[O-])cc3)NC2=O)cc1OCC 408814590 PSRMTTNKSHGKIN-PDGQHHTCSA-N 457.895 4.551 30 40 JJEB C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1Cl 408898424 MEQLDTKYTLAPPM-GDNBJRDFSA-N 475.726 4.642 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C(=O)NC1=S 408902090 FVCFXVDTMVOQMT-LICLKQGHSA-N 491.396 4.784 30 40 JJEB O=c1c2c3c(sc2ncn1/N=C\c1cccc(Oc2nc(Cl)ncc2F)c1)CCCC3 409063209 IQOBHDIWSGECMC-WMDMUMDLSA-N 455.902 4.594 30 40 JJEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OCCCC)C2=O)cc1OCC 409213609 PYMSCBPVVICYCO-SFQUDFHCSA-N 498.395 4.792 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC(C)C)c(OC)c1 409301732 FZZCEMWMZBLEBH-UHFFFAOYSA-N 488.382 4.798 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409349338 PYQFLJCAURMNAY-HSZRJFAPSA-N 477.634 4.939 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 2146464 SAFBKRHZTZKQRO-MRXNPFEDSA-N 492.630 4.604 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C(F)(F)F)cc1 4762890 XFSTXMVKJPURGL-NQZBTDCJSA-N 491.506 4.804 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(F)cc1 4764673 MUWPSNOHIWEFDT-YCASGBEESA-N 469.553 4.705 30 40 JJEB N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccc(OC(F)(F)F)cc4)c(=O)n2C3)cc1 5414972 IKYJQOYSNCINIZ-FXAWDEMLSA-N 479.458 4.545 30 40 JJEB biogenic,in-vitro C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2c2cc(C)on2)c1 8996867 QPTNKXOZFAJOCA-JOCHJYFZSA-N 480.904 4.993 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 9354295 XTOBCWPYTYPXTI-CRICUBBOSA-N 455.510 4.797 30 40 JJEB C[C@@H]1C[C@@H](C)CN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Cl)cc2)C1 9355009 CNDWBKIYZKXJNT-HBGIEXGCSA-N 458.967 4.571 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C(C)C)c1 9664972 HHIDABAOUOAWDV-UHFFFAOYSA-N 492.597 4.987 30 40 JJEB CCCCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(OCC)cc2)n(C)c1=O 101462317 GAVQIWYTBSQSIN-UHFFFAOYSA-N 467.614 4.588 30 40 JJEB Cc1ccccc1N1O[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@@H]1c1ccccc1 102863154 DWFDEZFISNNQOH-SGNDLWITSA-N 469.566 4.858 30 40 JJEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12 408918302 IVYSFTZLFOBKJN-OBBBYGQCSA-N 462.332 4.917 30 40 JJEB COc1cc(/C=C2/Sc3ccccc3C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 409309220 DBIVYTYERHZTNJ-DEDYPNTBSA-N 469.496 4.701 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1 409345586 MEFPBLXTHLIZPS-MRXNPFEDSA-N 469.998 4.648 30 40 JJEB COc1ccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)cc2)cc1 409377444 HZQVLEXPAMJHDQ-UHFFFAOYSA-N 486.568 4.756 30 40 JJEB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1cccnc1 504439818 RYPQXZVEPYOORM-IKOWIAIISA-N 478.633 4.922 30 40 JJEB C=CCOc1c(OCC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384532 IIMBVZPHQZWEHS-WPWMEQJKSA-N 470.485 4.817 30 40 JJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2nnc(SCC)s2)c1 2654379 RHFYLMVHJDYHRB-UHFFFAOYSA-N 495.051 4.937 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1 8845710 RKQMRZCCVZLPRA-JLCFBVMHSA-N 491.569 4.742 30 40 JJEB COc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccccc2F)nc2ccccc2c1=O 9155509 IDGXXCNSDWPORZ-UHFFFAOYSA-N 488.544 4.572 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)n(C[C@@H]2CCCO2)c1C 9618474 BMWFTYCTRPSSFQ-SFHVURJKSA-N 494.596 4.619 30 40 JJEB CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N\Nc1ccc(Br)cc1 13895265 YHJHEWZSRSYIPP-QJOMJCCJSA-N 485.323 4.671 30 40 JJEB C=CCOC(=O)[C@@H]1[C@H](C(=O)OCC=C)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 17283904 CJKWEXMFQPNNTL-YHIXANTKSA-N 468.975 4.523 30 40 JJEB NC[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100236236 SZGLJLPSOIWVAF-VKHMYHEASA-N 493.157 4.706 30 40 JJEB O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc(Br)cc1 101062529 JYEMFIDJTRTWKD-IBOXJLQUSA-N 459.296 4.671 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1Cl 102509268 CTGQUBBSQAUENQ-NHFXJNLRSA-N 471.966 4.509 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102883057 PIFWZVRORQEISB-JBCNATCCSA-N 487.493 4.839 30 40 JJEB COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cc(OC)c(OC)cc3OC)CC(=O)O4)C2=O)cc1 217653926 INGGWUPZFNEDJH-CCYMUMOUSA-N 488.492 4.778 30 40 JJEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223284278 ZIHVVXOZGPWUBG-SANMLTNESA-N 477.004 4.833 30 40 JJEB C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1OCC 408565601 CMHNPDSYFQUDBS-OAQYLSRUSA-N 472.954 4.750 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 408618629 KSGGVPIAUNYTSW-UHFFFAOYSA-N 450.560 4.702 30 40 JJEB C=CCOc1ccc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1OCC 409315168 UMLDOKQPNHPIJB-UHFFFAOYSA-N 470.367 4.957 30 40 JJEB C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409333402 SGGPNBUWOXJTPN-AWEZNQCLSA-N 457.943 4.809 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 409340716 ANOIJOIUMWKAMR-UHFFFAOYSA-N 485.283 4.778 30 40 JJEB COc1ccccc1N(CCC#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F 2621548 HFYCDZFFSWBSDR-UHFFFAOYSA-N 488.544 4.572 30 40 JJEB O=C(OCCOc1ccc(Br)cc1)c1ccccc1N/C=C/C(=O)C(F)(F)F 2647192 IQHXFAIBFYAZPN-MDZDMXLPSA-N 458.230 4.742 30 40 JJEB C=C(C)Cc1c(O[C@@H](C)C(=O)OC)ccc2c1c1ccnc3c4ccc(OC)c(OC)c4c(=O)n2c13 8792488 CUGPJFMUNFURLR-HNNXBMFYSA-N 486.524 4.668 30 40 JJEB biogenic CCc1c(C)c(C#N)c2nc3ccccc3n2c1N/N=C/c1cc2ccc(OC)cc2[nH]c1=O 9291316 YUZSBDGWOSMASB-CCVNUDIWSA-N 450.502 4.526 30 40 JJEB CCOC(=O)c1c2c(n(-c3ccccc3)c1N)OC(=N)[C@@H](C#N)[C@@H]2c1ccc(Br)cc1 9441388 AIJUYGIGGBWQQW-IRXDYDNUSA-N 479.334 4.640 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)cc1OC 9506820 ZYZNZSNETYTUQE-JOCHJYFZSA-N 464.905 4.531 30 40 JJEB C=CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)nnc1-c1ccncc1 9793433 BVBONBWWILTQKC-GOSISDBHSA-N 476.587 4.651 30 40 JJEB O=C(/C=C/c1sc2ccccc2c1Cl)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 14808516 DFDCLWZSBFPWIA-ZHACJKMWSA-N 459.980 4.677 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 17886817 OOHLXIMQUPMQKM-JOCHJYFZSA-N 464.905 4.531 30 40 JJEB CCOc1ccc(CN2CCN(c3c4c(c(C#N)c5nc6ccccc6n35)CCC4)CC2)cc1 20231316 RGQSNZLCQQFRTN-UHFFFAOYSA-N 451.574 4.569 30 40 JJEB CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(Cl)cc2)s1 27460316 IUERDPRKONKSOT-OAHLLOKOSA-N 461.952 4.988 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccc(Cl)cc2)nc1C 102799859 DGCCWCWGRQOFAV-UYTDBDHRSA-N 472.906 4.501 30 40 JJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 102869774 VRIXIOZNYZDTDX-JBCNATCCSA-N 477.388 4.764 30 40 JJEB O=C1C(=O)N(c2nccs2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Br)cc1 104244434 WAWQNWPWRRRMCJ-IBOXJLQUSA-N 459.296 4.671 30 40 JJEB C=CCOC(=O)/C=C/c1cc(I)c(OCc2ccccc2C)c(OC)c1 226335277 LOULXLYZWPWJKZ-MDZDMXLPSA-N 464.299 4.930 30 40 JJEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(I)c1OC(C)C 408593566 BPHDWAXECPCHSW-FSJBWODESA-N 464.303 4.899 30 40 JJEB CCCOc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)c1 409153381 LJRYJJKWFAPQMT-LQLRGMOSSA-N 479.602 4.572 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c(OC)c1 409286971 RQURQVJYXGUCJV-UHFFFAOYSA-N 489.757 4.558 30 40 JJEB CCCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C(=O)OC)cc2)C1=O 2158910 MOPDRAFJQJNZIY-RPLLCQBOSA-N 487.600 4.610 30 40 JJEB biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1C 8827587 IOGJCHNNDHTODG-FQEVSTJZSA-N 483.318 4.845 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nccs2)c(OC)c1 9424298 GIDHAMYLVCMRNP-GOSISDBHSA-N 456.907 4.597 30 40 JJEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12 12542227 ZBTPPHSDCYUXMX-UHFFFAOYSA-N 458.455 4.539 30 40 JJEB COc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[nH]1 15279361 ZFWVWYVTWGMWKD-UHFFFAOYSA-N 459.984 4.676 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](C)NC(=O)c1ccccc1C 107811000 YEFZDIJYHMWWLF-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cccc1OC 408536146 YHHLUOQUCLLBAU-MOSHPQCFSA-N 452.532 4.552 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409355314 BYQAYDWAAIKULG-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 409360766 NEOUMAKPKALAEH-UHFFFAOYSA-N 469.592 4.845 30 40 JJEB Cc1ccc2c(c1)[C@]1(C(=O)N2)N(C)C[C@H](c2cccs2)[C@]12CN(C)C/C(=C\c1cccs1)C2=O 585145639 LLFJJKTUMCZFRI-MWTKCJEFSA-N 489.666 4.579 30 40 JJEB CN(C)c1nc(Nc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)c(C#N)c(=O)o1 1383329 KOMJRSCCMPLSPA-UHFFFAOYSA-N 451.792 4.576 30 40 JJEB N#Cc1ccccc1Cn1cc(/C=C2\C(=O)N(Cc3ccco3)C(=O)N=C2O)c2ccccc21 2314392 HSXFKTCEMVKUPP-UUYOSTAYSA-N 450.454 4.657 30 40 JJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccc(F)cc3)cc2)c1 8996545 YCRUNARZKWFFBD-SANMLTNESA-N 488.559 4.853 30 40 JJEB C[C@@H]1CCC[C@@H](N2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@@H]1C 9331169 GUUJHPDRNDMCKM-KYEBPLPYSA-N 466.500 4.621 30 40 JJEB CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 9453285 DZNVPIQAWJAPDM-ASSNKEHSSA-N 461.543 4.515 30 40 JJEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)N1[C@H](C)CCC[C@H]1C 9631633 GHLGPUAORZUROG-HANCKVSVSA-N 464.488 4.723 30 40 JJEB N#CCCN(Cc1ccco1)C(=O)CSc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1 12752034 BSRXWCKSZFAFEG-UHFFFAOYSA-N 490.610 4.952 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccn3)c2c1 15920438 ZUCLBGCNQTVHNZ-RUZDIDTESA-N 467.525 4.701 30 40 JJEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)cc1 16734649 OFZKOWGYPCSSHV-BVZFJXPGSA-N 479.573 4.804 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(Cl)cc1 20133099 YQEREOMQOKTBOH-IBGZPJMESA-N 462.015 4.724 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccccc1 20230023 BMERDZCTXSEQLC-QFIPXVFZSA-N 456.970 4.659 30 40 JJEB N#C[C@H](c1ccc(Br)cc1)N1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1 22924986 IGAONFVLUHPZQU-BGYRXZFFSA-N 474.200 4.659 30 40 JJEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1 102494522 JWXPCOHLRUPHGO-CJJGVWJISA-N 497.551 4.876 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1OC 102876813 LUNXNJZYRDOUSA-IUKMQXEJSA-N 472.541 4.844 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Br)c1OCc1ccccc1 107903089 AFTJQLPUITVNHR-VHGMBVAZSA-N 495.373 4.568 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(Br)c1OCc1ccccc1 226694074 AFTJQLPUITVNHR-HFQDQTIJSA-N 495.373 4.568 30 40 JJEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCC(=O)Nc1ccccc1 408931594 NQTKOVZWBHBORW-OGLMXYFKSA-N 479.964 4.953 30 40 JJEB CCN1C(=O)/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)S/C1=N\c1cccc(C(=O)O)c1 409056637 HOYFEZQUDMDKLG-ZSICUCBDSA-N 462.487 4.708 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409345172 KSSZISIANCOOMU-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1I 8935079 XIRQGURODVFWMT-LPYMAVHISA-N 487.253 4.865 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(O)c(OC)c2)cc1 9354031 VTFAPABVYWJLTL-DEOSSOPVSA-N 475.497 4.591 30 40 JJEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 9435217 UMXALKDQLXJZQJ-LJQANCHMSA-N 483.274 4.729 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CC=C(c3c[nH]c4ncccc34)CC2)n(-c2cccc(F)c2)c1C 12532733 NAGMTXHBXPDXIN-UHFFFAOYSA-N 468.536 4.709 30 40 JJEB CC1=NN(c2cc(Cl)ccc2[N+](=O)[O-])C(=O)/C1=C/c1c(C)c(C#N)c2nc3ccccc3n2c1O 16249430 ZSFUMQZBZCKKCW-MHWRWJLKSA-N 486.875 4.741 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 16713620 WGWPPBRQLMDBRT-AREMUKBSSA-N 487.552 4.889 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(Br)cc2)cc1 16732454 IQXGNPNFNUZMQX-UNMCSNQZSA-N 498.373 4.771 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc(Cl)c2)cc1 16734877 GSRFBONJSMPCDI-QHCPKHFHSA-N 468.981 4.825 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OCC=C)cc2)cc1 20219452 NNQYNWYJVCRKMT-AREMUKBSSA-N 490.600 4.736 30 40 JJEB Cc1cc(C(=O)[C@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccc(OC(F)F)cc1 23175066 UMWNRWKPTGNFGX-KRWDZBQOSA-N 495.482 4.976 30 40 JJEB N#CCSc1ccccc1NC(=O)COC(=O)c1[nH]c2ccc(Br)cc2c1Cl 32937216 FMIQNUOAGWCLOJ-UHFFFAOYSA-N 478.755 4.995 30 40 JJEB CCOc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCO4)c3cc(F)ccc3S2(=O)=O)cc1 32984453 UBONTUJIZHSMMS-UHFFFAOYSA-N 467.474 4.603 30 40 JJEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccc(F)cc1 33635347 LTOZGLLMOGKEMC-UHFFFAOYSA-N 490.531 4.553 30 40 JJEB C=CCc1cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc(OC)c1OCCOc1ccccc1Cl 41082423 GDWQKKKYKOTIOY-AUHQHGMUSA-N 493.947 4.985 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)cc(Br)c1O 96298925 JFUAWOAFNCIZKF-INIZCTEOSA-N 499.199 4.694 30 40 JJEB COc1ccccc1NC1=C/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2C1=O 100822408 XAXMAJCIFKXXAA-QOMWVZHYSA-N 452.919 4.719 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3ccncc3)cc2)c1 102700574 WZXMTUKEMHDFLW-ONQGDUAMSA-N 491.547 4.986 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4cccc(F)c4)c(OC)c3)S2)cc1 408878920 DBMOAZDKWXIPSR-XKZIYDEJSA-N 478.501 4.954 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)S2)cc1 408891159 MKDAYWSNVVAMOP-NDENLUEZSA-N 451.460 4.764 30 40 JJEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(Br)cc1OC 409173985 OPVUVKIRMTZVLJ-DJKKODMXSA-N 473.348 4.965 30 40 JJEB CN(C)c1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(OCC#N)c1 409289342 FXLMRHPSEPKKMM-UHFFFAOYSA-N 491.473 4.933 30 40 JJEB CC(=O)Oc1ccccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409299664 RIHGNEOOOVHINS-UHFFFAOYSA-N 451.404 4.890 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409366103 ZIEYLBQONBCGDQ-QHCPKHFHSA-N 493.633 4.639 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1OC 4765672 MSFXWHOCPARKPN-IGUJJWBZSA-N 481.589 4.574 30 40 JJEB Cc1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)c(Br)c1 8398112 RUIABMOLXPCYGX-DAFNUICNSA-N 478.306 4.885 30 40 JJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccco3)cc2)c1 8996488 VKSONHFUKHBRIK-VWLOTQADSA-N 474.557 4.697 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(F)cc1 9176318 LRBWUXOMXCSRRP-NPJIAGGLSA-N 482.596 4.932 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(C)n2Cc2ccccc2)n(-c2cccc(F)c2)c1C 9207659 PGVUFNHVPVPTOD-UHFFFAOYSA-N 474.565 4.784 30 40 JJEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9270784 XKTGRSWUFXAVNW-CJJGVWJISA-N 488.584 4.700 30 40 JJEB COc1ccc(/C=N/OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@@H]4c2ccccc2)cc1 9358102 XCCFIGMDZNBJLG-VELKRQBGSA-N 479.496 4.675 30 40 JJEB CCCc1nc(N2CCN(CC(=O)N(c3ccccc3)c3ccccc3)CC2)c(C#N)c2c1CCC2 9410372 LQTUMYVQDRJMAT-UHFFFAOYSA-N 479.628 4.881 30 40 JJEB COc1ccc(/C=C2\Oc3cc(OCCN4CCN(c5ccc(F)cc5)CC4)ccc3C2=O)cc1 11865141 NKQVDFNTGULXDH-IMRQLAEWSA-N 474.532 4.652 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(CCC#N)c1ccccc1 12648238 ZMOMTBMSOCWJHH-UHFFFAOYSA-N 461.591 4.644 30 40 JJEB C=CCOc1ccccc1/C=C1/SC(=S)N(CN2CCN(c3ccc(C)cc3)CC2)C1=O 20057893 VIRMYSKCBILKGT-HAVVHWLPSA-N 465.644 4.541 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCCC)cc2)cc1 20281398 IODGCDNQPPIWDG-RUZDIDTESA-N 478.589 4.570 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Br)cc2)cc1 22575078 JKILTKOIBGOAGQ-QPKDIWSISA-N 465.347 4.559 30 40 JJEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)cs1 32739301 AXQFJHROUBLVDH-UHFFFAOYSA-N 477.590 4.543 30 40 JJEB Cc1cc(S[C@@H](C)C(=O)NC[C@H](c2ccccc2)N(C)C)n2c(nc3ccccc32)c1C#N 32904870 JNFRDHNLMJACCA-FDDCHVKYSA-N 457.603 4.567 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F 33732758 WCNKAVSNSVYZKW-KRWDZBQOSA-N 481.597 4.948 30 40 JJEB COc1cc(-c2nc3ccccn3c2/N=C/c2cc3c(cc2Br)OCO3)ccc1O 102133649 KJLYIVFFUIYXQD-BHGWPJFGSA-N 466.291 4.957 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(O)cc2)cc1C 102538004 CJDCWQZGBVNTPP-NPJIAGGLSA-N 480.605 4.643 30 40 JJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)ccc1O 102886214 CCTNAQBBGFUJMK-JBCNATCCSA-N 453.878 4.659 30 40 JJEB COc1ccc(/N=C2/NC(=O)/C(=C/c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)S2)cc1 107576364 SGKXXBHBOXUGHI-UUYOSTAYSA-N 473.510 4.881 30 40 JJEB FC(F)(I)C(F)(F)C(F)(F)C(F)(F)CCI 149131883 BCHBOSNZDHAVAH-UHFFFAOYSA-N 481.890 4.745 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccc(N(C)C)cc2)c1C 408793404 DYRPMSDKUHMZOI-VWLOTQADSA-N 467.569 4.902 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409359737 NGKPPUALZOSALI-QHCPKHFHSA-N 477.634 4.939 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409366499 SVIVYPPCQNEREJ-OAHLLOKOSA-N 487.988 4.787 30 40 JJEB COc1cccc(CSC2=N[C@@H](c3ccc4c(c3)OCO4)C3=C(N2)c2ccccc2C3=O)c1 1384532 BBZATUWEOLBCSC-QHCPKHFHSA-N 456.523 4.965 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)cc1OC 1413320 OMALEPLFWKSRED-XMMPIXPASA-N 479.479 4.803 30 40 JJEB COC(=O)c1ccc(COc2ccc3ccccc3c2/C=N/n2c(SC)nnc2C(F)F)o1 2791740 BZELVXKBOHJXQS-OPEKNORGSA-N 472.473 4.932 30 40 JJEB C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OC 8845995 VFRJHHFBZVWBJG-DEOSSOPVSA-N 472.472 4.959 30 40 JJEB CCOc1ccc(/C=C2/S/C(=N/c3cccc(C)c3)NC2=O)cc1I 9263260 WBIRYNRCEDJJEA-GZTJUZNOSA-N 464.328 4.890 30 40 JJEB CCCOc1c(I)cc(/C=N/NCc2ccc(Cl)cc2)cc1OC 10119072 VVVPOXGKKZTYIB-WSDLNYQXSA-N 458.727 4.866 30 40 JJEB COc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)NC3(C#N)CCCCC3)c3ccccc3n2)cc1OC 10382936 YRIJUUXTEWITSZ-GOSISDBHSA-N 487.556 4.807 30 40 JJEB CCN(CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2ccc(Br)cc2s1 12140845 YITDWYUYGHJMDL-UHFFFAOYSA-N 457.397 4.919 30 40 JJEB Cc1ccc(Sc2ccc([C@H]3C4=C(CC(C)(C)CC4=O)Nc4nnnn43)cc2[N+](=O)[O-])cc1 12528810 KJLDGJFCXLFZBV-NRFANRHFSA-N 462.535 4.699 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccccc2)cc1OC 17045752 HUAVMMRCZCUMBJ-QVKFZJNVSA-N 470.451 4.730 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(SC)cc2)cc1OC 18197124 WDDOBDLYQHKDQS-BTYIYWSLSA-N 463.559 4.813 30 40 JJEB C[C@@H]1CCCN(Cc2c(O)ccc3c2O/C(=C\c2cc(Br)cc4c2OCOC4)C3=O)C1 20647984 NFHBZUFCQQQRSL-FGJCKKKHSA-N 486.362 4.869 30 40 JJEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Oc3ccccc3)cc2)cc1 32504374 JLWOOTJTYMZFCE-ZLRXHDJFSA-N 492.622 4.631 30 40 JJEB CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 32506531 UEBOTILPRAOJPI-OBQGFTMPSA-N 488.475 4.516 30 40 JJEB COC(=O)c1sc(NC(=S)NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)c(C#N)c1C 33749811 QPIRJPAGAZNGKM-UHFFFAOYSA-N 453.545 4.718 30 40 JJEB Cc1noc(CSc2ccccc2C(=O)OCC(=O)N(CCC#N)c2ccc(Cl)c(C)c2)n1 36694448 VSURMMRUZKVGJM-UHFFFAOYSA-N 484.965 4.736 30 40 JJEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c1 58865155 NGMHAPFCPLXBQW-QWYUUOJISA-N 476.601 4.884 30 40 JJEB Cc1ccc(S(=O)(=O)/N=C2/C=C(O/N=C3/C=Cc4ccccc4C3=O)C(=O)c3ccccc32)cc1 100999568 WHXHHMWXDKDSPC-LAHYBRFOSA-N 482.517 4.536 30 40 JJEB O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccc(Br)cc2)/C1=C(/O)c1ccc([N+](=O)[O-])cc1 101070006 VRHMKGUQVDMQPC-SADKCHQCSA-N 493.313 4.979 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(F)cc1 102726978 SZPJVPUAOFJFNU-NPJIAGGLSA-N 475.516 4.781 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102863592 WXHSNDWJZWKQII-NEMSTITPSA-N 455.510 4.641 30 40 JJEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(I)c1O 408535139 YBOVDKHHDXHMSG-YBEGLDIGSA-N 480.327 4.596 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccc(O)c2)cc1OC 838720 MYUQNEQYJJJKPW-SIBVEZHUSA-N 477.557 4.723 30 40 JJEB CN(C)C[C@@H]1CCC2=C(C1=O)C(c1ccc(Cl)c(Cl)c1)C1=C(CC[C@H](CN(C)C)C1=O)O2 1588175 FEHKQTCFKALTRL-GWTOYCKXSA-N 477.432 4.697 30 40 JJEB in-vitro N#CCCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)c1ccccc1 13075715 ZLLJOEXBFAMJAE-OAQYLSRUSA-N 482.009 4.816 30 40 JJEB Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 13133776 HXOTXYMZJTZJMD-BUHFOSPRSA-N 455.967 4.515 30 40 JJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 16736978 YWPQELLXQXIULQ-IBGZPJMESA-N 496.541 4.793 30 40 JJEB CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 16740924 JUVCWGOWGVBILI-VGZUDMQTSA-N 479.023 4.842 30 40 JJEB C=C(C)Cn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccncc1 16807864 JZKGMUVQBNWUBZ-UHFFFAOYSA-N 458.385 4.718 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1C 33706924 OMGTWEHVMIEVKS-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB CCC(=O)N1CCN(c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2)CC1 100055938 FQBFCDASHUQCJN-YDZHTSKRSA-N 495.215 4.726 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)nc1C 102799343 RUYKJWRKHUTMFU-NHFXJNLRSA-N 476.554 4.871 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)nc1C 102875669 MGRKUQMZIJNQIN-HVESIFNPSA-N 486.908 4.657 30 40 JJEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC)c(I)c3)S2)cc1 408753294 LRGPNWBDXFVZIG-BOPFTXTBSA-N 464.328 4.754 30 40 JJEB CCOC(=O)COc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(CC)cc2)NC1=O 408753843 KRFDFXNXFKJQBM-UNOMPAQXSA-N 489.391 4.845 30 40 JJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(OC)c([N+](=O)[O-])c3)S2)cc1 408758371 JFWMGBXNZSDOTL-YBEGLDIGSA-N 462.325 4.820 30 40 JJEB C=CCc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc(OC)c1O 409213588 UMNMKNMDNDIADG-WQRHYEAKSA-N 474.991 4.637 30 40 JJEB N#Cc1ccc(Nc2cnc([C@@H]3CCCCN3Cc3ccccc3OC3CCCC3)cn2)cn1 585294593 SDZXYABFTFPDHL-VWLOTQADSA-N 454.578 5.535 30 40 JJEB C[C@@H](NC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1 2337358 KCHJLGPZGNDIDD-HYBUGGRVSA-N 494.574 4.580 30 40 JJEB Cc1ccccc1/C=N/n1c(N)c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc21 2403419 SFYOGFMHCJSUFT-OCSSWDANSA-N 452.562 4.978 30 40 JJEB COc1cc(/C=N/OCc2cc([N+](=O)[O-])cc3c2OCOC3)ccc1OCc1ccccc1 3579052 KLHUPQCCVFOCHP-BRJLIKDPSA-N 450.447 4.600 30 40 JJEB O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@@H]1c1ccco1)c1ccco1 9356958 BPPIVEQZFFSKSL-QGZVFWFLSA-N 483.502 4.938 30 40 JJEB C[C@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)c2C#N)C1 12140068 MYTDNQWBOWKTIU-HOTGVXAUSA-N 457.621 4.560 30 40 JJEB COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 12642420 JYYQGGFJWDEWOC-XMMPIXPASA-N 486.572 4.521 30 40 JJEB CC[C@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O 17016725 AYXDYSHKRLQVQM-FVOHMOHASA-N 464.360 4.841 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1 100302392 OWAYPNQIKOPQFI-AUBYFAAJSA-N 467.352 4.959 30 40 JJEB Cc1ccc2nc(NC(=O)/C(Cc3nc4ccc(Cl)cc4nc3O)=N/NC(C)(C)C)sc2c1 104297692 RWRBAWAXICDQAB-RDRPBHBLSA-N 482.997 4.832 30 40 JJEB C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1 409066412 OQZGBHAEZJJFSG-UHFFFAOYSA-N 475.585 4.859 30 40 JJEB CCOC(=O)Oc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1OC 409069136 LNAHLEFQSONUEP-RVFNTIOESA-N 470.503 4.553 30 40 JJEB N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc1 409201030 LITSEUPHWSXQOU-FRKPEAEDSA-N 476.739 4.649 30 40 JJEB C#CCOc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531385253 AWQBLDLOAJKTJM-CVKSISIWSA-N 458.861 4.519 30 40 JJEB Cc1ccc(-c2nnc(S)n2/N=C/c2cc(Br)ccc2OCC(=O)OC(C)C)cc1 8384884 DLPDWKPHDHVJDE-FOKLQQMPSA-N 489.395 4.517 30 40 JJEB N#Cc1ccc(Cn2cc(/C=C3/C(=O)N(Cc4ccco4)C(=O)N=C3O)c3ccccc32)cc1 8968897 XTSQDXSCLAMHCQ-WSDLNYQXSA-N 450.454 4.657 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(O)cc3)ccc2O1 9354503 JWCVHVQKQCDWPP-SSOJOUAXSA-N 455.510 4.537 30 40 JJEB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC#N)n2-c2cccc(C(F)(F)F)c2)c1 9545078 DZXGNMMPJXKAMJ-UHFFFAOYSA-N 495.552 4.599 30 40 JJEB COc1ccc(NS(=O)(=O)c2ccc(C)c(N/N=C3/SC(=N)N=C3c3ccc(F)cc3)c2)cc1 9546238 QQYHEJIEMMIXPT-KCGLNWASSA-N 497.577 4.840 30 40 JJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccncc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)s1 9969645 RQPVLPNOHHCHLZ-QFIPXVFZSA-N 484.537 4.603 30 40 JJEB Cc1ccc(N(CCC(=O)Nc2ccc(C#N)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 13026669 WNKTZRHBADMTSJ-UHFFFAOYSA-N 453.951 4.744 30 40 JJEB COc1ccc2c(c1OC)C(=O)O[C@H]2C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 20259530 CISAKAXFWOLGBK-HUBZVCNYSA-N 492.444 4.638 30 40 JJEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc3c(c2)OCO3)cc1Cl 28629510 RURKSLPQNZYTDJ-FQEVSTJZSA-N 469.902 4.922 30 40 JJEB CCNC(=S)N/N=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1 107885621 HLATYKSITVLQEP-UFFVCSGVSA-N 471.218 4.609 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 408702421 CCXHVOYXSSEBEH-HXUWFJFHSA-N 458.898 4.642 30 40 JJEB CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O 409294234 AOEPWZKCNBHPDD-UHFFFAOYSA-N 464.747 4.922 30 40 JJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccccc1 409297045 VPNVRUMORALJSB-UHFFFAOYSA-N 478.346 4.937 30 40 JJEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 409361021 OOIMULXDRSZNFM-UHFFFAOYSA-N 489.022 4.980 30 40 JJEB CCOC(=O)[C@@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 1531382746 JYJQXSJUCUOVSY-YPKLGXIKSA-N 485.540 4.675 30 40 JJEB Cc1ccc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1 3402155 JGTWHXLXOIGCCZ-UHFFFAOYSA-N 486.572 4.931 30 40 JJEB CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S/C1=N\c1cccc(OC)c1 8385211 LSISRIBKKQFECL-VUDXFGETSA-N 451.470 4.694 30 40 JJEB CCN/C(=N\c1ccc(C)c(C)c1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 8396517 RYKNLCXEBJBPHU-SFHVURJKSA-N 460.397 4.728 30 40 JJEB C=CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(I)cc3)c2C)C1=O 8984059 CZVMNBZFFKFEMA-BOPFTXTBSA-N 464.328 4.921 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OCc2ccccc2)c1 9312230 NDNOCORJUIXTKJ-WINIVTDRSA-N 499.563 4.814 30 40 JJEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)nnc1-c1ccco1 9515775 PHOKUJMUCJFBIJ-UHFFFAOYSA-N 478.553 4.766 30 40 JJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 14133352 XUWNCOQJZAGHLL-UHFFFAOYSA-N 480.590 4.648 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1F 15228431 YKEZAISBTWTCAJ-HSZRJFAPSA-N 468.569 4.662 30 40 JJEB C=CCNC(=O)[C@@H](C)Sc1nc2scc(-c3ccccc3)c2c(=O)n1Cc1ccccc1 16995906 FRLUZXWGLDWDQN-QGZVFWFLSA-N 461.612 4.956 30 40 JJEB COc1ccccc1/C=C/C(=O)/N=C(\NCCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1 18077254 DUJPWWZDFCGRCU-DHZHZOJOSA-N 486.551 4.563 30 40 JJEB C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCOc2cccc(C)c2)SC1=S 32109490 PVZZDHFFTDJGMW-ZHZULCJRSA-N 456.545 4.748 30 40 JJEB OC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F 100045394 KVSHXKNTOUTVCF-UHFFFAOYSA-N 452.060 4.877 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 102541525 UIYWJSHQHUTNCS-NPJIAGGLSA-N 480.605 4.636 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3cccnc3)cc2)c1 102733396 RXGFWSLVYOCYQC-ONQGDUAMSA-N 491.547 4.986 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 102771190 LQSYHLIDDKKMIS-JLPDLQRYSA-N 482.580 4.740 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2F)cc1 102876341 CJGRYEZSWUMHFQ-NHFXJNLRSA-N 452.507 4.924 30 40 JJEB COC(=O)c1cc(/N=C/c2cc(Br)c(I)o2)ccc1Cl 408954270 SFNHRSKQEOOOFT-UBKPWBPPSA-N 468.472 4.837 30 40 JJEB C=CCc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(OC)c1OCC(=O)O 409085878 OUANYNKDYSNBCS-KQWNVCNZSA-N 468.509 4.722 30 40 JJEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(NC(=O)c4ccccc4)c3C)S2)cc1 409199203 BTNLZVLPMZGLPL-JCMHNJIXSA-N 460.559 4.779 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC(C)C 409302102 HKVFZWIGWGTGNN-UHFFFAOYSA-N 473.327 4.689 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1cccc(C(=O)O)c1 409303771 HXNKVRIPQDSZMA-UHFFFAOYSA-N 492.329 4.627 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(C)c(C)c1 409332719 RFBUYIIVKGQBEA-UHFFFAOYSA-N 452.580 4.708 30 40 JJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 6077293 FRBGVGPLGMAQAG-AFMDSPMNSA-N 468.557 4.741 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@]2(NC(=O)C1CCCCC1)C(F)(F)F 8769144 WOMYBPIQAGJFNH-DEOSSOPVSA-N 462.512 4.670 30 40 JJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1 8817940 NHJVEHXRLYFETI-JOCHJYFZSA-N 456.970 4.657 30 40 JJEB COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(F)c3)S2)cc1 8869756 LTGQHYCPKUECAE-DSWYMIRZSA-N 491.544 4.773 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1OC 8990508 QMRCKBSGAQGXAA-MYYSRTQBSA-N 492.528 4.681 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 9046399 LDUOCSMIRFMXJJ-HOGKFDNTSA-N 456.970 4.502 30 40 JJEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccco1 9046725 WISZHUAGHHZQQN-SFHVURJKSA-N 465.418 4.720 30 40 JJEB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)C[C@H](C)CC3)cc1 9354709 ZKZIDMPKPRIRBL-MRXNPFEDSA-N 459.637 4.808 30 40 JJEB O=C1/C(=C/c2cccc(Br)c2)Oc2cc(OS(=O)(=O)c3ccccc3)ccc21 9530433 JCKQEZUDOXZHOC-NDENLUEZSA-N 457.301 4.833 30 40 JJEB O=C1/C(=C/c2cccs2)Oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc21 13655573 KOAODWWKHKGFKU-WQRHYEAKSA-N 463.330 4.895 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(F)cc3)c2c1 15920334 RTJIBKOWSBXGLM-HSZRJFAPSA-N 460.461 4.730 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20262920 MNFNVBJEIVBUHG-VWLOTQADSA-N 498.595 4.933 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20265328 XUIZKHJMXOTQQI-VWLOTQADSA-N 480.605 4.794 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCCC)cc2)cc1 20281393 IODGCDNQPPIWDG-VWLOTQADSA-N 478.589 4.570 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1C 33632954 JOGYQZSABJRIOS-IBGZPJMESA-N 463.607 4.611 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccc(O)cc2)cc1 35165342 GDTWYSROFDCAMQ-AREMUKBSSA-N 498.535 4.712 30 40 JJEB Oc1c(Br)cc(Br)cc1/C=N/c1ccc(CN2CCOCC2)cc1 96006215 HCEMXJAFFDICGG-SRZZPIQSSA-N 454.162 4.500 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1cccnc1 102925996 XCTIMANDNAXWIG-ONQGDUAMSA-N 499.611 4.733 30 40 JJEB C=CCOC(=O)/C=C/c1cc(I)c(OCc2ccc(C)cc2)c(OC)c1 226335414 NKXULAWHGFTQJF-MDZDMXLPSA-N 464.299 4.930 30 40 JJEB Cc1cc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c2C)ccc1I 408748432 AGDYWHHOMSPIJG-LSHDLFTRSA-N 475.290 4.756 30 40 JJEB N#Cc1cc([N+](=O)[O-])ccc1Sc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1 3409230 LWGUJDTUTDICBX-HXUWFJFHSA-N 457.471 4.711 30 40 JJEB N#C[C@@]1(C(N)=O)[C@@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]21 12377395 FZEQXOVUSCGIDA-HKQJZWTQSA-N 471.919 4.725 30 40 JJEB Cc1ccc(-c2nc(C)sc2CC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cc1 12533041 ZFDYJEVHQYBPFJ-UHFFFAOYSA-N 496.658 4.859 30 40 JJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 13129790 DMFQBKRAVHTCHP-QGOAFFKASA-N 487.581 4.694 30 40 JJEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1 19314648 KNCJYEWLYSHVAT-XMMPIXPASA-N 490.512 4.671 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(OC)cc1 20219401 WALYZZOYRNZDHK-XMMPIXPASA-N 492.572 4.760 30 40 JJEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)c1 20291216 XFLCVMDCLIYUDB-AFMDSPMNSA-N 492.616 4.719 30 40 JJEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 24838900 FAKVLOOGOKCWHL-UHFFFAOYSA-N 494.617 4.992 30 40 JJEB COc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc2C#N)cc1 36628121 PTRRGRGAWGKWLS-UHFFFAOYSA-N 488.569 4.655 30 40 JJEB O=C(COc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1OC(F)(F)[C@H](F)CF 59417112 FTTHQEYSFKDWHX-OAHLLOKOSA-N 470.297 4.910 30 40 JJEB O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102604326 RVMZCPZAOCQZHD-GHNGSUTGSA-N 489.336 4.847 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc3ccccc23)cc1 102710410 PCPOMTYOHYBPCO-MRJHHRETSA-N 457.511 4.635 30 40 JJEB CCc1ccc(C(=O)/N=C2\c3ccccc3CN2c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 102923650 XTAQZKMVNAJLHL-BYCLXTJYSA-N 473.598 4.641 30 40 JJEB COc1ccc(-c2csc(C3=C(N)N([C@@H](c4nc5ccccc5[nH]4)C(C)C)CC3=O)n2)cc1 218303949 RISJUGDJQCTYHA-JOCHJYFZSA-N 459.575 4.604 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OCC 408798438 FEUYMNINQNQYKK-XNTDXEJSSA-N 475.328 4.932 30 40 JJEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(OCC(=O)O)c(OC)c2)S/C1=N\c1ccc(C)cc1 408913697 RIFRLVJAHHCBEQ-WIKRPTGYSA-N 454.548 4.870 30 40 JJEB C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OCc1ccc(Cl)cc1Cl 409075333 QXESGVUXGJVUHK-UHFFFAOYSA-N 491.396 4.614 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 409126056 GSFDFIBINZUQMH-YBFXNURJSA-N 473.934 4.777 30 40 JJEB COCCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 409237805 JQQGSOQVLPUPRG-UDWIEESQSA-N 487.375 4.973 30 40 JJEB C=C(C)Cn1c(SCC(=O)N2CCc3ccccc32)nc2sc3c(c2c1=O)CCCC3 909649 BOGQYDCIVYIOPK-UHFFFAOYSA-N 451.617 4.594 30 40 JJEB Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1 2424366 LRIGWCHVDMSPQK-UVHMKAGCSA-N 479.924 4.674 30 40 JJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 3110539 SSEPQPYFPJXSGR-JOCHJYFZSA-N 472.538 4.559 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)ccc2C)c1 3478021 PGFBLYPPLAODOP-UHFFFAOYSA-N 463.555 4.724 30 40 JJEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)nnc1-c1cccs1 9464301 FGLSUTVMKOKFMY-UHFFFAOYSA-N 466.592 4.689 30 40 JJEB N#Cc1c(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)sc2c1CCC2 13117145 WBWDXRHRCWHLAT-UHFFFAOYSA-N 472.599 4.541 30 40 JJEB Cc1ccc(C(=O)/N=C2/N=C3C=CC(I)=CN3Cc3ccccc32)cc1 13304617 LLAUEFYRFGYWLR-HIXSDJFHSA-N 453.283 4.642 30 40 JJEB C=CCSc1nnc(NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)s1 13986676 KUHVVPJULIHUGG-UHFFFAOYSA-N 463.938 4.739 30 40 JJEB Cc1cc(C)c(C#N)c(SCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)n1 19139224 NQVMOJHCGFCWHF-UHFFFAOYSA-N 453.955 4.557 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC(C)C)cc1 20219445 LJTXMUZCGFRPHN-VWLOTQADSA-N 480.605 4.793 30 40 JJEB N#Cc1c(SCC(=O)NC[C@H]2CCCO2)nc2c(c1-c1ccco1)CC/C2=C\c1ccco1 31848311 PBYICUZJRLNFGV-FXFXYLOPSA-N 461.543 4.680 30 40 JJEB N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 32124273 GXOUPBMTKCCJCA-IRLDBZIGSA-N 464.525 4.578 30 40 JJEB biogenic O=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 100285549 AFPHIKAIWMDFPZ-GDWJVWIDSA-N 478.518 4.948 30 40 JJEB O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@H](c2ccccc2)/C1=C(\O)c1ccc(Br)cc1 101062652 AOUVQWMUDOYRHQ-YDJIHCHBSA-N 478.298 4.774 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1 101287193 JBSVJHHMXSFJRB-MRJHHRETSA-N 495.329 4.937 30 40 JJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1 102168922 QMQCPFGJVMEADE-NPJIAGGLSA-N 464.606 4.712 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccs1 102721910 OUNMEWZZOQSWIH-ZHHPLPSFSA-N 463.555 4.704 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N([C@@H](C)CC)C2=O)ccc1OCC(N)=O 408912884 ONCSESVXEHHZMR-ANQBQNFPSA-N 467.591 4.660 30 40 JJEB Cc1ccc(N=C2S/C(=C\c3ccc(O)c(I)c3)C(=O)N2C)cc1C 408962007 FJVSMWUAWHHHIY-RSLFAZBZSA-N 464.328 4.847 30 40 JJEB CCN1C2=C(C(=O)CCC2)C(c2ccccc2OS(=O)(=O)c2ccccc2)C2=C1CCCC2=O 409085562 ZXSWEWUIRCLDEE-UHFFFAOYSA-N 477.582 4.888 30 40 JJEB N#CCOc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409298236 NYDRIIOGXGKMJB-UHFFFAOYSA-N 465.425 4.502 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cc2cc(Cl)ccc2o1 409360499 PVISYMXBRHEEDC-UHFFFAOYSA-N 468.922 4.960 30 40 JJEB C=CCc1cc(/C=N/NC(=S)NCC)cc(OCC)c1OCc1ccc(Br)cc1 409372352 KHEZVBDFGVGUNT-AFUMVMLFSA-N 476.440 4.973 30 40 JJEB Cc1ccccc1/C=N/n1c(N)c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc21 2366782 BXDWKIQWDFYUIQ-FDAWAROLSA-N 462.557 4.720 30 40 JJEB O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccc(Cl)c3)c2ncn1-c1ccccc1 2367223 KZNYKNODCBKUPR-CCVNUDIWSA-N 450.889 4.819 30 40 JJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5)nc4c32)cc1OC 2407886 BUXXWKYNZFAQBV-QFIPXVFZSA-N 482.540 4.976 30 40 JJEB C#CCOc1c(CC=C)cc(/C=C2/C(=O)N(c3ccc(C)c(Cl)c3)C(=O)N=C2O)cc1OC 3004172 ZLVUTIZQWRUNFC-XDHOZWIPSA-N 464.905 4.904 30 40 JJEB N#CCCN(C(=O)CSc1nnc(COc2ccccc2)n1-c1ccccc1)c1ccccc1 3364524 DHVPGPBYFMJLDF-UHFFFAOYSA-N 469.570 4.885 30 40 JJEB COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(F)cc2)C3=O)cc(OC)c1OC 9210588 XCURAUJJLRPDAP-JMIUGGIZSA-N 450.418 4.687 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 9313069 XZQOCXBBFZTTTE-UPCLLVRISA-N 470.481 4.697 30 40 JJEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9460855 DBPSYQQBFACKLX-XMMPIXPASA-N 487.512 4.803 30 40 JJEB C=CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)nnc1-c1cccnc1 9875962 WYBCZZKURRNGQU-SFHVURJKSA-N 476.587 4.651 30 40 JJEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3CCN(c4ccccc4)CC3)c2C#N)C1 14195067 CGFUDHHGLOFZFP-LJQANCHMSA-N 450.652 4.922 30 40 JJEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 15982174 RMTXDWKDTNXVND-UHFFFAOYSA-N 489.597 4.661 30 40 JJEB NC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(OC(F)(F)F)cc2)C2=C(CCCC2=O)O1 17143859 SUUBCRLELDUBEF-LJQANCHMSA-N 459.420 4.620 30 40 JJEB CN1CCc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)c(C#N)c(-c3cccs3)c2C1 19852692 ZPUAMLYEWCBMKJ-UHFFFAOYSA-N 491.667 4.822 30 40 JJEB COc1ccc(C)cc1N/C=C1/C(=O)c2sccc2N(Cc2ccc(C)cc2)S1(=O)=O 20575718 FSUMDZLRNCTECA-BKUYFWCQSA-N 454.573 4.860 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Br)cc2)cc1F 26459062 FOLIAXMSCCSEBR-HXUWFJFHSA-N 486.293 4.968 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)C(C)=C2C(=O)OC)cc1OC 59566406 LJQQETKFWYSRQT-UNOMPAQXSA-N 484.346 4.900 30 40 JJEB CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)c1 102883981 DYJDUUALCISIQM-CJJGVWJISA-N 485.536 4.521 30 40 JJEB O=C(O)c1ccc(COc2c(Cl)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2Cl)cc1 409350193 URVAWXUVOREWRX-UHFFFAOYSA-N 484.295 4.568 30 40 JJEB CC(C)[C@](C)(C#N)NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 2618701 RQWNNDPAGKAWCK-DEOSSOPVSA-N 478.599 4.854 30 40 JJEB CC[C@H](c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1Cc1ccccc1)N(C)C 3349118 YRHAWNFFXHIPEM-HXUWFJFHSA-N 469.014 4.595 30 40 JJEB CCOc1cc(/C=N/Nc2cn[nH]c(=O)c2Cl)ccc1OCc1c(F)cccc1Cl 6143398 IQZOYZRFMCGHIR-PGGKNCGUSA-N 451.285 4.640 30 40 JJEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N/Nc1cc([N+](=O)[O-])ccc1C 8424391 MTTFKFVNAVIHKH-HKOYGPOVSA-N 499.350 4.980 30 40 JJEB Cc1cccc(N2CCN(c3nc4ccccc4nc3[C@H](C#N)C(=O)OCc3ccccc3)CC2)c1C 8871143 VQXFMWYCNFHRIX-DEOSSOPVSA-N 491.595 4.924 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 9463369 BBKTUKOIRDBSQT-XMMPIXPASA-N 459.498 4.885 30 40 JJEB Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(S[C@H](C)C(=O)Nc4cccc(C#N)c4)nnc23)c1 9558709 UTKVCHXZCKFGTG-GOSISDBHSA-N 494.580 4.641 30 40 JJEB C/N=C(/S)Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1N1CCCC1 9631623 RGDQFHWDUJPOLP-UHFFFAOYSA-N 459.424 4.722 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cccc(OC)c2)c1 9691364 XVJBXFUGSSWTFA-UHFFFAOYSA-N 470.978 4.660 30 40 JJEB C=CCN(C(=O)[C@H](C)Oc1ccc(C)cc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 12824013 KVPTUGGUYKATJR-KRWDZBQOSA-N 456.589 4.509 30 40 JJEB N#CCC(=O)Nc1ccc(C(=O)O[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1 12980058 XODJKEORYVYGCG-JOCHJYFZSA-N 492.875 4.637 30 40 JJEB CCOC(=O)c1c(NC(C)=O)sc2c1CCC/C2=N/OC(=O)C12CC3CC(CC(C3)C1)C2 13633671 QYYUREFNKBNYEJ-ITYLOYPMSA-N 458.580 4.683 30 40 JJEB COc1c(Br)cc(Br)cc1C(=O)Nc1sc2c(c1C#N)CCC2 14273251 SJEQIHUHITZEGF-UHFFFAOYSA-N 456.159 4.894 30 40 JJEB COc1ccc2[nH]cc(CCN/C(=N/C(=O)c3cccc(Cl)c3)Nc3nc(C)cc(C)n3)c2c1 14671782 ISVIGAFJIBSETF-UHFFFAOYSA-N 476.968 4.677 30 40 JJEB C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(Cl)c1 15306039 BZJKWMXYYRZKLY-YXKKDJNZSA-N 471.966 4.663 30 40 JJEB COc1ccccc1OCCNC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N 19472701 FYXZQVOQAJEFEW-UHFFFAOYSA-N 493.532 4.996 30 40 JJEB N#CCc1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 20239837 GHPRYFLZGUJKLP-UHFFFAOYSA-N 474.369 4.893 30 40 JJEB COc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O 102483740 MNZLJBHGKPPVHX-WOOAAIBNSA-N 470.934 4.754 30 40 JJEB O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1Cl 102517658 AUDMNUTZXJDBNM-GROYHEBESA-N 454.693 4.543 30 40 JJEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1 102641734 SYUMPUIDLXDWAB-HUPAGYGUSA-N 492.616 4.562 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1OCC 409203525 WWHAXZCCOVQPTQ-VVBXCHJUSA-N 453.944 4.682 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 8817682 BPRFZFMKBKJKNA-NRFANRHFSA-N 464.543 4.950 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2OC)cc1 9160401 SDJYAXXVVASPJS-RUZDIDTESA-N 488.540 4.666 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1 9272846 QVWXVUVJZKUGEW-DEOSSOPVSA-N 467.562 4.653 30 40 JJEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c1 9353982 CPXUXTHKXQVWMD-CJAUYULYSA-N 479.573 4.804 30 40 JJEB FC(F)Oc1ccccc1/C=N/n1c(-c2ccc3c(c2)OCCO3)cs/c1=N\C[C@@H]1CCCO1 13098396 CZKNMVUFTWNBGV-LYFPKLOXSA-N 487.528 4.551 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)nnc1[C@@H]1COc2ccccc2O1 13112203 VUDJBSADIBJCLW-FQEVSTJZSA-N 492.523 4.932 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(C)o2)nc1C 16741846 OKZJWBXIQANBCZ-GOSISDBHSA-N 478.482 4.669 30 40 JJEB O=C1/C(=C/NCc2ccccc2Cl)S(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21 20575879 WABRUPGYBDCBQB-UNOMPAQXSA-N 462.955 4.705 30 40 JJEB Fc1ccccc1COc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1 59418331 WLZJFKFWOZXVGR-RDRPBHBLSA-N 499.550 4.616 30 40 JJEB Oc1ccc(/C=N/N=C(C(=N/N=C/c2ccc(O)cc2O)/c2ccccc2)\c2ccccc2)c(O)c1 95547408 BMGXEIYQYBMLKB-KGEMDAJTSA-N 478.508 4.856 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)c1 102928571 WQXIIEHMTMRNHW-HUPAGYGUSA-N 492.616 4.562 30 40 JJEB COc1ccc(N2C(=O)/C(=N\Nc3ccc(Cl)cc3)C(=O)N(c3ccc(C)cc3)C2=S)cc1 104142347 BSODCYLLIMSXJG-MEFGMAGPSA-N 478.961 4.790 30 40 JJEB C=CCc1cc(/C=C2\C(=O)ON=C2C)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 409088662 GIESLWYDJOHXLO-UNOMPAQXSA-N 461.923 4.551 30 40 JJEB C#CCOc1c(I)cc(CNc2ccc(Br)cc2)cc1OC 409205638 DKFXAPPEMHQKEO-UHFFFAOYSA-N 472.120 4.686 30 40 JJEB Cc1ccc(Nc2nc(N/N=C/C(Br)=C/c3ccccc3)nc(N3CCOCC3)n2)cc1 3144896 GPENTUWFSGWQHD-HNWBASRHSA-N 494.397 4.594 30 40 JJEB C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)cc1OCC 8438934 CKQWDXMOWIPXOT-ROIOHNFESA-N 470.934 4.683 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1C 8827586 IOGJCHNNDHTODG-HXUWFJFHSA-N 483.318 4.845 30 40 JJEB COc1ccc(-c2csc(N3C(=O)[C@H](CC(=O)O)S/C3=N/c3ccccc3C)n2)cc1 8892723 SACJKTMQQRENKT-CCWVLBSLSA-N 453.545 4.738 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 9271370 ZIXVORFFJIKRTC-QHCPKHFHSA-N 479.964 4.994 30 40 JJEB COc1cccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)c1 13567190 WFBYLUMOBYDRDV-BVZFJXPGSA-N 455.514 4.684 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3cccs3)c2c1 15920384 TWXHYJNBBJYQAI-RUZDIDTESA-N 472.566 4.988 30 40 JJEB C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)NCc1ccc(C)cc1 32604015 WADIGGASCJBZDE-UHFFFAOYSA-N 487.423 4.523 30 40 JJEB C[C@H]1CN(c2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)C[C@H](C)O1 33324464 RDXSFUZYTXBJFD-KBPBESRZSA-N 458.312 4.761 30 40 JJEB O=C(CO/N=C\c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1 35103940 UNXDXIVHCHIYEI-CFRMEGHHSA-N 484.306 4.926 30 40 JJEB CCOC(=O)C1CCN(Cc2c(O)cc(C)c3c2O/C(=C\c2cc4ccccc4o2)C3=O)CC1 94993329 HIDRGBPOIBUVKZ-UCQKPKSFSA-N 461.514 4.838 30 40 JJEB CCCCN(CCCC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N\O 95681966 KQSSMGMZSNSHHR-LNVKXUELSA-N 485.453 4.661 30 40 JJEB Cc1cc(Br)cc2c1N(C)C(=O)/C2=C1\S/C(=N\c2cccc(Cl)c2)NC1=O 101007623 YLBSCZFEERGEKC-PEZBUJJGSA-N 462.756 4.649 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 101287387 ZYIDGMHSRRZKRX-ZHHPLPSFSA-N 477.948 4.613 30 40 JJEB CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc([N+](=O)[O-])cc1)CCC2 101681410 SCNZKVBWCBBTGL-MNDPQUGUSA-N 484.512 4.549 30 40 JJEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223145160 NVIWLQZDHZRJCL-VWLOTQADSA-N 462.977 4.661 30 40 JJEB C=CCOc1ccccc1/C=C1\SC(=S)N(NC(=O)C23CC4CC(CC(C4)C2)C3)C1=O 408526706 BVNLSTKJEYDQNO-JAIQZWGSSA-N 454.617 4.700 30 40 JJEB C=CCOc1c(Br)cc(/C=N/n2c(S)nnc2-c2ccccc2)cc1OCC 409073946 UXMQXIDVKNDCNR-LPYMAVHISA-N 459.369 4.842 30 40 JJEB CCN1C(=O)/C(=C\c2cc(I)c(O)c(OC)c2)S/C1=N/c1ccc(F)cc1 409247313 MMHKIISJYJTMHN-ODJLBJFPSA-N 498.317 4.768 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2ccccc2C(=O)O)o1 1531285252 KBTJVRMNCXGCCF-DHRITJCHSA-N 480.318 4.952 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OC 1531332165 KACLKDCCMLRKGE-LSHDLFTRSA-N 479.718 4.564 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(F)cc1 4764683 MUWPSNOHIWEFDT-PNDGYVOYSA-N 469.553 4.705 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccc(Br)cc2)cc1 8837508 JRDIWBPISMQHOO-NRFANRHFSA-N 486.362 4.981 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C(\c2ccc(Br)cc2)c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1 8983492 QUVRWSWATQIGFM-DARPEHSRSA-N 499.277 4.901 30 40 JJEB COc1ccc(N2C(=O)C(=O)/C(=C(O)\C=C\c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 9370852 MTCCUUIYGMWONI-QRKHRJNGSA-N 457.482 4.592 30 40 JJEB CC[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1Cc1ccccc1)N(C)C 9375540 IYMRHSYOOLRCOY-HXUWFJFHSA-N 494.690 4.882 30 40 JJEB COc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc1OC 12529138 NZWCWMVTVNFFQF-YDZHTSKRSA-N 490.925 4.512 30 40 JJEB Cc1cccn2c(=O)c(/C=N/Nc3ccccc3C(=O)O)c(Sc3nc4ccccc4s3)nc12 13305331 BIFMZFABGCBEOO-DHRITJCHSA-N 487.566 4.908 30 40 JJEB O=C(O)c1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccccc2)c1 20029462 LYLPSWCTMISEED-FQEVSTJZSA-N 478.298 4.930 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1ccccc1C 35126996 ZIDPFKRHUUEPKN-UHFFFAOYSA-N 450.564 4.736 30 40 JJEB COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2cc(Cl)ccc2C)C(=O)N1C 101650486 IDXJIONVYIXOMM-OCLJWFPGSA-N 452.363 4.901 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)nc1C 102708594 KUOQHTDSJFGQAB-YDJIHCHBSA-N 476.554 4.988 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2cccc(Cl)c2)nc1C 102804684 OCNHPHKMTKLBTC-HVESIFNPSA-N 486.933 4.809 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)c1 102892583 PHNSCRCAEHEXSD-PLWHFILJSA-N 484.552 4.816 30 40 JJEB C=CCSc1nnc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)s1 223271941 BINYUJLUPGEOPJ-UHFFFAOYSA-N 495.051 4.612 30 40 JJEB CCOc1cc(/C=N/O)cc(I)c1OCc1ccc(Br)cc1 226329270 WFDUYOVVKFRFRX-DJKKODMXSA-N 476.108 4.840 30 40 JJEB COc1ccc(C(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2Cl)cc1 408897739 SUIUTOLHWZTNHH-FSJBWODESA-N 470.825 4.830 30 40 JJEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1OCC#N 409348433 PGGYRNPZRBIUSW-NDENLUEZSA-N 456.907 4.560 30 40 JJEB C#CCOc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409405450 USCKTPKEZSSVNU-UHFFFAOYSA-N 488.341 4.729 30 40 JJEB CN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 8426765 YSDZEXPRUNKPRT-ZYNBKEAPSA-N 458.754 4.943 30 40 JJEB C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1nc(C)c(C)s1 9302404 ISNZATPQIRWOEW-UHFFFAOYSA-N 469.636 4.726 30 40 JJEB COc1cc2nc(SCc3ccc(C#N)cc3)n3nc(CCn4nc(C)cc4C)nc3c2cc1OC 9838731 ZJAWHBGYPUJQKM-UHFFFAOYSA-N 499.600 4.515 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1OC 13803578 LPRRBJSRCGUQTI-UHFFFAOYSA-N 459.369 4.633 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(F)cc1 14134154 PUJROBRXVLYNOF-UHFFFAOYSA-N 494.379 4.571 30 40 JJEB CCOC(=O)C1=C(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)S[C@H]2CCCC[C@H]12 16682570 QBNLIJGSCPBYPA-UKPFZLKNSA-N 455.330 4.562 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C\c2cccc3c(Br)ccc([N+](=O)[O-])c23)c([N+](=O)[O-])c1 68563259 WYSNQULQYZQYPZ-OCKHKDLRSA-N 460.200 4.773 30 40 JJEB Cc1sc2nc(CS[C@H](C)C(=O)Nc3ccccc3SCCC#N)[nH]c(=O)c2c1C 95953459 XXQXPPWEXGPCTE-CQSZACIVSA-N 458.634 4.868 30 40 JJEB Oc1c(Br)cc(Br)cc1/C=N/c1ccc(I)cn1 100454491 ZHRGLVCURULQMY-FZSIALSZSA-N 481.913 4.667 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2ccccc2)nc1C 102505285 VGGKOWXNDKBVNG-LFVOPCPISA-N 462.527 4.563 30 40 JJEB CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc(I)c1O 408930676 AOFAHRLHIZPLFT-NKVSQWTQSA-N 450.198 4.860 30 40 JJEB C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OCC)c1OS(=O)(=O)c1ccccc1 409085201 ROEINWNHQRXUPW-QJOMJCCJSA-N 489.549 4.926 30 40 JJEB C#CCOc1cc(Br)c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 409098498 QNDLAHFRRJHUQP-AUEPDCJTSA-N 472.217 4.843 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@@H](C)C(=O)OC)c2ccccc12 409292205 SMXPXMGMKXXPQJ-HNNXBMFYSA-N 495.377 4.601 30 40 JJEB C=CCOC(=O)N[C@H](CC(=O)Nc1ccc(CCNC(=O)OC(C)(C)C)cc1)c1ccccc1 2362801548 RCTXWPGKXVCCFL-JOCHJYFZSA-N 467.566 4.736 30 40 JJEB C[C@H](Oc1ccc(/C=C2/S/C(=N\c3ccc(Br)cc3Cl)NC2=O)cc1)C(=O)O 9323827 ZOTWCBXSOMULFN-MDKXCRPYSA-N 481.755 4.846 30 40 JJEB O=C(C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 9380054 AIPIYZZXGIEOCU-IBGZPJMESA-N 480.274 4.535 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc(OC)c1 9461004 IBRVOCYREAVVMS-SANMLTNESA-N 487.552 4.807 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccc2F)c1 9885484 VHGAWPAWZILTQL-UHFFFAOYSA-N 458.942 4.790 30 40 JJEB C=CCN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccc(CC)cc1 13505970 CVACAUJFUOTMNI-SANMLTNESA-N 462.615 4.934 30 40 JJEB COCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C(\C)c1ccc(OC)cc1OC 15910369 MUIHWNXTRXJESH-PDQPMNDQSA-N 477.533 4.655 30 40 JJEB O=C(O)COc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Br 59105853 RZYKWTSQACXBNV-VGOFMYFVSA-N 485.718 4.597 30 40 JJEB Cc1ccc(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)o2)c(Br)c1 59417893 OPICXICCXVZWKL-MFKUBSTISA-N 496.413 4.849 30 40 JJEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1 102541193 DEIAQNIVKAQGDY-NPJIAGGLSA-N 474.557 4.540 30 40 JJEB N#Cc1c(N)nc2sc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(N)c2c1-c1ccco1 215736492 ULZSNIWUVPHPOF-UHFFFAOYSA-N 459.409 4.743 30 40 JJEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OCC(=O)O 408763858 KTXWAWQCIVYQCZ-STZFKDTASA-N 466.559 4.731 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Br 408791880 DQSOKKWHBNFAIK-HXUWFJFHSA-N 466.331 4.755 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)ccc1OCC(N)=O 408906462 BQLMCQGGVLDLIX-ZQUZUHTASA-N 487.581 4.754 30 40 JJEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1cc(Br)c(I)o1 408951077 HUORCAYGWQBIDN-WDZFZDKYSA-N 493.095 4.677 30 40 JJEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCC(=O)O 409072536 COLFMYPJYVSPNZ-UHFFFAOYSA-N 493.600 4.860 30 40 JJEB C#CCOc1ccc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1Cl 409334646 UTAULVGTLBKHPV-UHFFFAOYSA-N 458.743 4.659 30 40 JJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1O[C@H](C)C(=O)O 409405788 VKRZNSOPVDOWAX-MRXNPFEDSA-N 491.931 4.850 30 40 JJEB C#CCOc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531383005 USCKTPKEZSSVNU-JVWAILMASA-N 488.341 4.729 30 40 JJEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1O[C@@H](C)C(=O)O 1531383120 BQIUBIYCNDROPF-ZTLXJKOPSA-N 497.551 4.925 30 40 JJEB CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 2445262 YZGFSGSTWKDOHX-BUGPSZFBSA-N 455.349 4.884 30 40 JJEB Cc1sc2nc(SCC(=O)Nc3ccccc3C#N)n(Cc3ccccc3)c(=O)c2c1C 2622668 ZCUTXSVIRRDRCA-UHFFFAOYSA-N 460.584 4.726 30 40 JJEB CCCCN(C)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c2ccccc21 8430692 XKWCTPCDMGHMSE-SDNYCIMKSA-N 450.579 4.647 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccnc1 9019147 HEHTZAGEWOGWJH-RUZDIDTESA-N 472.541 4.584 30 40 JJEB Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9462843 SORZMVGSXOUVRI-IBGZPJMESA-N 453.292 4.837 30 40 JJEB Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc2C#N)cc1 12421259 WONQEMGXIROSRZ-SFHVURJKSA-N 450.564 4.554 30 40 JJEB N#Cc1ccc(-c2csc(NC(=O)[C@@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)n2)cc1 12685430 KZCYLCUYGSLYSD-OAHLLOKOSA-N 456.449 4.692 30 40 JJEB C#CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)C1=O 13939712 CCGMCVQQHRCSML-WQRHYEAKSA-N 476.323 4.845 30 40 JJEB Cc1ccc(CNC(=O)c2cccc(-n3ccnc3SCC(=O)Nc3cccc(C#N)c3)c2)cc1 33037929 YCFRDQYATCMZOB-UHFFFAOYSA-N 481.581 4.713 30 40 JJEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2S(C)(=O)=O)cc1 37431970 XRDSIPUHBWLHGN-CRICUBBOSA-N 464.543 4.622 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1Cl 96321723 XIJYOLZALSPMFY-NRFANRHFSA-N 486.355 4.867 30 40 JJEB CCCCCCCCCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O 97949651 JJTZPBNIDAHMMQ-UHFFFAOYSA-N 472.649 4.783 30 40 JJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 101293863 CLCPTFNPEJJPLF-JBCNATCCSA-N 495.329 4.937 30 40 JJEB CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102374175 GHSZROCWFZODJL-ZHHPLPSFSA-N 479.964 4.836 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1Cl 102432386 ASIWCHLKGXAQAV-NHFXJNLRSA-N 464.345 4.769 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCOC)cc1OC 102434642 WXVMLHVBLOLNKN-NPJIAGGLSA-N 497.588 4.505 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC)c(Br)c1 408846525 SUBVZGFJDFTAAD-LJQANCHMSA-N 454.320 4.589 30 40 JJEB Cc1ccnc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(N5CCOCC5)cc4)N(C)C3=O)c2C)c1 408929536 KRTQOOWHOIFOSP-VZNINJQSSA-N 487.629 4.868 30 40 JJEB COc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc(I)c1OC 408980877 TZPOVNNCGAGTBW-UHFFFAOYSA-N 471.298 4.800 30 40 JJEB C=CCOc1c(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-] 409035949 USTKOLHZPATTGV-GEVRCRHISA-N 468.123 4.636 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O 409306026 OTHZBLWVPRFEPE-UHFFFAOYSA-N 479.172 4.807 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409359576 PAPBGKHONWHZLS-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(I)cc1 409408303 XLNXPSZJHBGLHU-UHFFFAOYSA-N 451.267 4.550 30 40 JJEB O=C1C[C@@H](c2coc3ccccc3c2=O)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1 1082733078 WONSVGCMJFJESM-AMAFCZHPSA-N 494.455 4.621 30 40 JJEB CC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)cc1 915398 VFXIBMUTSUCIRC-UHFFFAOYSA-N 483.553 4.651 30 40 JJEB COc1cccc(/C=N/n2c(N)c(C(=O)Nc3cccc(C)c3)c3nc4ccccc4nc32)c1OC 2265777 VQKTZILLOZZIBR-WKULSOCRSA-N 480.528 4.627 30 40 JJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1 2417091 RGNBLWWKTVKNLO-OAQYLSRUSA-N 468.513 4.673 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 9124646 JYCHXMMPZYTZMJ-NYHFZMIOSA-N 474.538 4.814 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc(O)c3)ccc2O1 9312361 WFPOJSMOTTYAQH-CRICUBBOSA-N 455.510 4.537 30 40 JJEB biogenic Cc1c(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)c(=O)n(-c2ccccc2)n1C 9460838 MJJQHLLHEGKTRP-XMMPIXPASA-N 499.954 4.921 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)n(C[C@@H]2CCCO2)c1C 9728931 BUGFVJAWXRRUKC-FQEVSTJZSA-N 477.634 4.583 30 40 JJEB COc1ccc(-n2c(N/N=C/c3ccc(F)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 12650604 SVWVJVIFOLYQEY-UVHMKAGCSA-N 478.549 4.892 30 40 JJEB COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)cc1OC 16736704 MWXSAVYXVUUFIY-RFYAYMHSSA-N 469.537 4.924 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)c1 20265088 IRJSYZDSSZUMHE-QHCPKHFHSA-N 454.542 4.535 30 40 JJEB CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC 32116811 GFQHSMMQRHQMOY-UHFFFAOYSA-N 481.589 4.864 30 40 JJEB CCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)Nc2c(C)cc(C)cc2C)cc(C#N)c1=O 32935003 UEMNFZCYBABGJQ-UHFFFAOYSA-N 489.547 4.833 30 40 JJEB CC[C@H](Sc1cc(C)c2cc(S(=O)(=O)N3CCCC3)ccc2n1)C(=O)Nc1cccc(C#N)c1 33087639 JWLJVVNJJIBJNS-QHCPKHFHSA-N 494.642 4.709 30 40 JJEB COc1cc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)cc(Br)c1O 33290991 KUMJYZBFGALLHU-RIYZIHGNSA-N 484.169 4.817 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N(CCC)CC(F)F)ccc1Cl 58175583 QSOOFRJNVYAIAB-UHFFFAOYSA-N 456.942 4.839 30 40 JJEB CCSc1nnc(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)s1 68573772 SQUABYVXSXKZRH-ZCFIWIBFSA-N 473.289 4.624 30 40 JJEB N#Cc1c(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccco4)[C@H]3C2=O)sc2c1CCCC2 90443183 PEKOAXRGSBGSSR-HKBOAZHASA-N 479.945 4.796 30 40 JJEB CCN1C(=O)/C(=C2/C=Cc3ccccc3N2CC)S/C1=N\c1ccc(N2CCOCC2)cc1 100071415 DZLDKAIJFRXDSX-DCKMZSEDSA-N 460.603 4.871 30 40 JJEB CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)O)c(OC)c2)S/C1=N/c1ccc(F)cc1 101730217 ARQAGEXSTCIWIH-FYSQBISVSA-N 464.902 4.575 30 40 JJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)s1 102612090 NAFOZZBRUPLHKD-JVZIKCOHSA-N 475.570 4.920 30 40 JJEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102877075 GFSSYJZVJSEVCH-MOBKVPTQSA-N 450.466 4.927 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 102883293 BHJPCBQIGYUWNA-NMSSPVSYSA-N 460.917 4.680 30 40 JJEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Br)cc2)c1 169690765 OKFGFBGPIXKHNH-RVFWQWMXSA-N 465.347 4.559 30 40 JJEB O=C1c2cccc3cccc(c23)C(=O)N1CCOS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl 226855972 YRKDWWHTHIPMJO-UHFFFAOYSA-N 484.744 4.802 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc(I)c1O 408907602 NYYCDOSHSGVTNZ-SLHJDRLVSA-N 494.354 4.938 30 40 JJEB O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)C1c2ccccc2Oc2ccccc21 3400314 HYAOAGWZFUXGLC-UHFFFAOYSA-N 475.570 4.814 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(C)o2)nc1C 3643617 JZMJGUAOLAUBJX-GOSISDBHSA-N 462.483 4.552 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C)cc1 9357330 YFPNHSXZAAXGTE-XMMPIXPASA-N 451.563 4.953 30 40 JJEB C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1ccc(Cl)cc1 9428696 PYKSIGZYLTVHDH-HWYIRHLISA-N 469.781 4.987 30 40 JJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccc(Cl)c2)s1 9488459 QZXWQDJUMKLMQD-WYRIXSBYSA-N 467.934 4.606 30 40 JJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 9507735 WVLGJXGBXHFIMY-UHFFFAOYSA-N 489.944 4.919 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])c1 12555479 PFAZHIWJDBWAIW-KOEQRZSOSA-N 482.562 4.650 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 16734379 PTGOYNMNRDPDEW-JOCHJYFZSA-N 460.442 4.531 30 40 JJEB CCCCCn1/c(=N\C(=O)c2ccc(C(C)(C)C)cc2)c(C#N)cc2c(=O)n3ccccc3nc21 102920529 YZCOJIPCDVSXCN-QLTSDVKISA-N 467.573 4.750 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OS(=O)(=O)c3ccccc3)S2)cc1 408528804 GADSLEXDWLRZFT-QNGOZBTKSA-N 450.541 4.654 30 40 JJEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 409083028 UQPHIEBSWGJCEP-UNOMPAQXSA-N 483.929 4.769 30 40 JJEB CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OCC 12412147 KZIMRRVIFWXGSF-BQNIGPCOSA-N 450.535 4.715 30 40 JJEB Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)c(Cl)c1 13719219 ZJMRZCOGUQNPKU-IBGZPJMESA-N 457.317 4.507 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 15920326 IZJYKYSGIXBCKJ-XMMPIXPASA-N 472.497 4.599 30 40 JJEB N#C[C@@H](C(=O)CN1CCN(c2ccccc2)CC1)c1nc(-c2ccc(Br)cc2)cs1 37008920 FKJHENRBWLQUPD-FQEVSTJZSA-N 481.419 4.571 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)cc1Cl 102881501 BERMUHUCNHFLSX-MRJHHRETSA-N 477.388 4.766 30 40 JJEB C#CCOc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1OC 408755169 MRAFGWVWGPNFLF-UNOMPAQXSA-N 471.376 4.978 30 40 JJEB C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)c2C)cc1 408778294 SDEHMFXDNNLUON-LFVJCYFKSA-N 455.514 4.634 30 40 JJEB CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(Cl)c(Cl)c3)o2)cc1 408878022 VMUKGSFPDZIFFZ-RPPGKUMJSA-N 488.327 4.769 30 40 JJEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccccc1F 408934485 DRNUPMLFYHKKFM-OVCLIPMQSA-N 481.261 4.724 30 40 JJEB CCOC(=O)COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 409092610 XHMOHXQNTOYBMC-VYYCAZPPSA-N 466.559 4.842 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1 409318906 YKJISQFBFAOIQS-UHFFFAOYSA-N 453.384 4.984 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cc(C)cc(C)c1 409348994 UDXONCLKPFTXTB-UHFFFAOYSA-N 452.580 4.708 30 40 JJEB C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)COc1ccc(C)cc1Br 9409872 FKSVWHFEVMHCTR-UHFFFAOYSA-N 456.340 4.710 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@H]2c1ccc(Cl)cc1 9504716 WONBMUZINCJVGA-SANMLTNESA-N 480.008 4.815 30 40 JJEB CCOc1cc(Br)c(Br)c(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c1O 9720939 MEYGWLDHUGHHJJ-KEBDBYFISA-N 487.148 4.755 30 40 JJEB N#C[C@@H](c1ccccc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1Cl 12586145 JBHYUIAYHANWPT-FQEVSTJZSA-N 451.935 4.681 30 40 JJEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccccc1)n1nc(SCc3cccnc3)nc1N2 18200026 GEVIVEOXHYOACX-JPYJTQIMSA-N 455.543 4.974 30 40 JJEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 59410187 PGVFNGOKIOIAPY-UJLQWCFMSA-N 484.637 4.603 30 40 JJEB COc1ccc(-c2nc(-c3nnc(C(F)(F)C(F)(F)C(F)(F)C(F)F)o3)c(N)o2)cc1 95537794 MWUQQIIUAGZWLE-UHFFFAOYSA-N 458.265 4.610 30 40 JJEB CCOC(=O)[C@]1(C#N)[C@H](c2ccco2)[C@@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@H]21 253487015 CTCYTGUEYIQDTL-BVXNIFABSA-N 496.519 4.529 30 40 JJEB Fc1ccc(-c2ccc(/C=N/Nc3nc(=Nc4ccccc4)nc(N4CCCC4)[nH]3)o2)c(F)c1 408603582 RTROUUMHBMZQQT-JFLMPSFJSA-N 461.476 4.622 30 40 JJEB COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1cccc(Cl)c1 408946613 YYLSWSWZKDSWCG-VIZOYTHASA-N 483.689 4.848 30 40 JJEB COc1cc(Br)c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409171727 FZOGFHBKWSDHPM-QGMBQPNBSA-N 459.321 4.574 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1OC 8739150 HAJWEBMESMKXSP-QHCPKHFHSA-N 462.502 4.907 30 40 JJEB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1 9850931 LRVDSSHAYVZEKC-PQHDRGKASA-N 459.571 4.898 30 40 JJEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)cc1 11869075 DHZLWRUVKSCJSD-NHDPSOOVSA-N 462.454 4.556 30 40 JJEB biogenic COc1cc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(OC)c1OC 12409824 DEKWPOHLNHIAFT-ZSEKCTLFSA-N 482.924 4.728 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 12659433 KHHCHMMZQMHIEE-RSUMCZDXSA-N 494.632 4.625 30 40 JJEB C=CCN(C(=O)c1ccc(OC(F)F)cc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 12806165 UDEIUIWKHVBMSJ-UHFFFAOYSA-N 464.515 4.648 30 40 JJEB COc1cc(/C=N/Nc2nc(C(Cl)(Cl)Cl)nc3ccccc23)cc(OC)c1OC 13301664 VWIKPASSAGRWHZ-AUEPDCJTSA-N 455.729 4.928 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(Cl)c(Cl)c2)cc1OC 18199042 JNOFOZIGBXTKBE-ZSEKCTLFSA-N 486.359 4.600 30 40 JJEB O=[N+]([O-])c1cc(Cl)cc(/C=N/c2cc(Br)c(O)c(Br)c2)c1O 38182135 ZQMRFBXPFTZDTH-YAXRCOADSA-N 450.470 4.935 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102885501 UZHHBZOFRBSPAG-ZHHPLPSFSA-N 462.502 4.715 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3ccccc3)cc2Br)C1=O 409128813 KYKZTDUZFSZDOH-WOJGMQOQSA-N 457.324 4.506 30 40 JJEB CCN/C(=N\c1cc(Cl)cc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 8396977 IBHGHKGQHYMBKV-QGZVFWFLSA-N 452.363 4.664 30 40 JJEB CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8837125 SNHGLXVKNIJBFI-QHCPKHFHSA-N 479.964 4.992 30 40 JJEB COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(F)c3)S2)cc1 8869754 LTGQHYCPKUECAE-RPHWMWBOSA-N 491.544 4.773 30 40 JJEB CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1 9850258 FIXWZVSFEMXXCI-UVPKWBSNSA-N 466.346 4.672 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9991781 AWUSPPRCAOPRLC-VWLOTQADSA-N 470.525 4.824 30 40 JJEB Cc1ccccc1N1O[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@@H]1c1ccccc1 12017565 DWFDEZFISNNQOH-TZRRMPRUSA-N 469.566 4.858 30 40 JJEB Cc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)C(C#N)(C#N)[C@@H]3C=Cc4ncccc4N23)c(C)c1 16037305 CJCSCIUXVRFEFX-GSDHBNRESA-N 475.508 4.891 30 40 JJEB CCN1C(=O)/C(=C/c2ccc(OC)c(Br)c2)S/C1=N/c1cccc(C(=O)O)c1 100309209 AXYSZBJGWPJPLR-LVVZJAEZSA-N 461.337 4.780 30 40 JJEB COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)c([N+](=O)[O-])c1 105414705 FEQOGJQWKFZRBR-LRVSTDGRSA-N 468.535 4.506 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(OC)c1OCc1ccccc1 205780877 CBRNVYMARAZHJJ-HYARGMPZSA-N 481.570 4.991 30 40 JJEB C=CCOC(=O)c1cc(I)c(OCc2ccccc2F)c(OCC)c1 216834566 RFXXDPIJIWQNCT-UHFFFAOYSA-N 456.251 4.751 30 40 JJEB C=CCSc1nnc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)s1 222707774 HWWBOJCLNCYEAG-UHFFFAOYSA-N 488.660 4.575 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)s1 225027324 WXPVXOKLROWKNQ-UHFFFAOYSA-N 466.997 4.523 30 40 JJEB C=CCOc1cc(Br)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC 409032328 IPCCGZOUGUSZKG-FINSYCMTSA-N 453.152 4.736 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OC)c(Cl)c2)C1=O 409053325 OLQFFFGUYCXQKW-BOPFTXTBSA-N 478.353 4.864 30 40 JJEB O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OS(=O)(=O)c2ccccc2)c(Br)c1 409079783 LQUBJTZJVJTTIB-AQTBWJFISA-N 484.327 4.561 30 40 JJEB CC(=O)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409283381 QVPZBZUFZIULKG-UHFFFAOYSA-N 466.497 4.683 30 40 JJEB COc1ccc(CN2C(=O)/C(=C/c3cn(CC(N)=O)c4ccccc34)SC2=Nc2ccccc2)cc1 409387167 ZYEFODQHDGPMRR-JGEWFJSUSA-N 496.592 4.939 30 40 JJEB N#CCOc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531383615 OITQWLPXLGPOTD-CVKSISIWSA-N 459.303 4.611 30 40 JJEB CC1=C([O])C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(C)=C/c2cnc(C)s2)C[C@H]2O[C@@H]2CCC[C@H](C)[C@@H]1O 1560410134 YIUIKZXCXMADGA-TXSRJJAHSA-N 492.658 4.587 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OC 678633 IWYAMGDQQATQPW-HFJWLAOPSA-N 477.557 4.637 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 863496 XOYXDKMRGRXFFA-CJAUYULYSA-N 492.528 4.537 30 40 JJEB N#CCCN(C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 3279772 PEVBFBFDGDICBD-UHFFFAOYSA-N 491.887 4.583 30 40 JJEB COc1cccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)c1 6281044 FEGLSYAYNQOKHR-BCHFMIIMSA-N 469.541 4.992 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccccc3OC)sc2c1 9008360 XLYJKVCPQAJGKE-HXUWFJFHSA-N 462.483 4.689 30 40 JJEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1 9544300 DENVYYCXZIELBL-UHFFFAOYSA-N 483.937 4.676 30 40 JJEB C=CCOc1cccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 14397254 QBLNRURAKWXZIO-UHFFFAOYSA-N 457.379 4.743 30 40 JJEB COc1ccc(Nc2nc(N/N=C/c3ccc4c(c3)OCO4)nc(Nc3ccccc3)n2)cc1 15133378 JQAXCKWSFIJJOF-AFUMVMLFSA-N 455.478 4.542 30 40 JJEB O=C1/C(=C\c2ccc3c(c2)OCO3)CN(Cc2ccccc2)C/C1=C\c1ccc2c(c1)OCO2 33340886 CVXKHOZOHJKRBA-BKNYSILLSA-N 453.494 4.696 30 40 JJEB COc1ccc(/C=N/N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)CN3[C@@H]2c2ccc(F)cc2)cc1 34782572 UJOBPXHXKSEWRU-VYFDOHQRSA-N 454.505 4.617 30 40 JJEB biogenic COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(O)cc2)cc1OC 35147155 ARDJDTQGYZPWTG-VWLOTQADSA-N 473.525 4.539 30 40 JJEB CN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)Nc3ccccc3F)cc2)C2=C1CCCC2=O 35253035 REMIHGPDTQJHFI-UHFFFAOYSA-N 474.532 4.886 30 40 JJEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1cccc(Cl)c1 408829693 KLHLKGQVJZXHGQ-MFKUBSTISA-N 458.967 4.939 30 40 JJEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cccc(OS(=O)(=O)c2ccccc2)c1 408888423 ZUNWCZJVBGEQFF-ZHZULCJRSA-N 470.959 4.999 30 40 JJEB COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccc(C)cc1 408934540 BFCWZEROQYSQIK-LZYBPNLTSA-N 463.271 4.503 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1C 1477175 OAEDPFGXTQOFDB-DEOSSOPVSA-N 458.514 4.576 30 40 JJEB N#Cc1c(N[C@H](NC(=O)COc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2678367 MGZYXIXTWLFSGF-SFHVURJKSA-N 458.798 4.802 30 40 JJEB COCc1cc(C)nc(N/N=C/c2ccc(-c3ccc(I)cc3)o2)c1C#N 8405819 IBBXVEYHTWBVAP-FOKLQQMPSA-N 472.286 4.719 30 40 JJEB CCc1nnc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)s1 8763983 ACVDDGQMOZHVPI-UHFFFAOYSA-N 455.512 4.845 30 40 JJEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)ccc1OC 14400265 RABJCXJAHDUNRL-UHFFFAOYSA-N 466.559 4.876 30 40 JJEB COc1ccc2[nH]cc(CCN/C(=N\C(=S)Nc3ccc(F)cc3)Nc3nc(C)cc(C)n3)c2c1 14729819 VAOFASVZFBCNJM-UHFFFAOYSA-N 491.596 4.720 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1OC 20190071 QQVUXXLAPVRDMQ-DEOSSOPVSA-N 480.605 4.531 30 40 JJEB Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccco5)CC4)o3)o2)c1 39404140 JAGXDERONAVSJL-UHFFFAOYSA-N 472.501 4.558 30 40 JJEB C#CCOc1ccc(CN2CCC[C@@H](c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)C2)cc1 57774515 FCOYZLUVGFHLNI-GOSISDBHSA-N 455.480 4.642 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1Cl 102507425 SDRYREDSNAITDN-MOBKVPTQSA-N 483.927 4.586 30 40 JJEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223566951 YGXPVQIYSDVTSO-AREMUKBSSA-N 462.977 4.963 30 40 JJEB C=CCOc1c(I)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OCC 408588732 CJLHOVPTTDHHRF-CIAFOILYSA-N 482.274 4.714 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)OCCO3)c1 3597954 GQBZUORQACPVRI-UHFFFAOYSA-N 484.961 4.745 30 40 JJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)cc1 8383815 IQIVOFCJOCPMBC-AVRWGWEMSA-N 479.573 4.804 30 40 JJEB COc1ccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)c([N+](=O)[O-])c1 8397651 TYWJLJJDLHPQCP-WEMUOSSPSA-N 498.524 4.946 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 9066183 UBQKXWBDNZZFKE-DEOSSOPVSA-N 450.579 4.739 30 40 JJEB C[C@H]1CCCC[C@H]1n1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1-c1cccnc1 12550042 MSVFSALUSCSZGW-LAUBAEHRSA-N 471.590 4.617 30 40 JJEB COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4OC)cc3)S2)cc1 15018810 UCQPHBUBLYNCKA-HZHRSRAPSA-N 489.553 4.613 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(Cl)cc2Cl)cc1OC 18199033 VABMPXADTUEXRI-XUSGNXJCSA-N 486.359 4.600 30 40 JJEB CCNC(=S)N/N=C/c1cc(OCC)c(OCc2ccccc2Cl)cc1Br 35385869 LPEIARJUESCDIU-FOKLQQMPSA-N 470.820 4.898 30 40 JJEB C=CCOc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(CC)C2=O)cc1OCC 100319563 GLJAGCGACLRCCA-YCBMQGOFSA-N 452.532 4.972 30 40 JJEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 101502782 ACTZIBRJFOVQRB-MOBKVPTQSA-N 491.887 4.833 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 104008380 FQJSNKIXTNWOIX-NKHPTUSLSA-N 493.600 4.893 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Cl 409046411 KNAWHMAJSXCHSU-WUXMJOGZSA-N 484.122 4.979 30 40 JJEB COc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1Br 409162500 VWWZJVUZAQPDMG-GPXHACCBSA-N 487.353 4.684 30 40 JJEB COC(=O)COc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1 409300400 YUTDCTYSHGHEGS-UHFFFAOYSA-N 481.430 4.516 30 40 JJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 409402957 JYJQXSJUCUOVSY-IBGZPJMESA-N 485.540 4.675 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@@H]2c1ccc2c(c1)OCO2 959805 USULWKGVBGLMNA-OAQYLSRUSA-N 487.581 4.992 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 1438592 FAPRKYDWHIODIW-AOMKIAJQSA-N 452.532 4.889 30 40 JJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)cc1 1913508 NEBGDVQTCOGKTN-NHDPSOOVSA-N 462.454 4.556 30 40 JJEB biogenic CC(C)(C)c1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4ccccc4nc3n2Cc2ccccc2)cc1 6169081 XGKZQSAPTHQDTN-MHTZHOPKSA-N 487.563 4.608 30 40 JJEB N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4cccc(C(F)(F)F)c4)c(=O)n2C3)cc1 8300257 RJDWTCDGKPHVQQ-FXAWDEMLSA-N 463.459 4.665 30 40 JJEB biogenic,in-vitro CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1Cc1cccnc1 8741472 MDMPVUDYBJYHQD-DEOSSOPVSA-N 458.514 4.576 30 40 JJEB COc1cc(C(=O)Oc2ccc3c(c2C)O/C(=C\c2ccc4c(c2)OCO4)C3=O)cc(OC)c1OC 8789849 FIIHUXSLLCUURT-FBHDLOMBSA-N 490.464 4.585 30 40 JJEB biogenic C=CCCCCCCCCC(=O)Oc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC=C)CC[C@]314 8964524 DQQNIOSHMHOPOK-UDKDNODWSA-N 493.644 4.808 30 40 JJEB biogenic COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)c1ccc(OCC(=O)N(C)C)cc1 8982225 AQMNQQIEMZMTRV-OBGWFSINSA-N 495.579 4.970 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 9374385 GGHSFUMKHOQUKC-RUZDIDTESA-N 488.540 4.665 30 40 JJEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(O)cc1 9380450 AYNHDFAHOKOQOG-RUZDIDTESA-N 472.541 4.909 30 40 JJEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1N1CCC(Cc2ccccc2)CC1 12421076 FTTNTRLAAZPWDN-UHFFFAOYSA-N 490.629 4.847 30 40 JJEB COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 14606515 UKFAXYITSUFSOC-XMMPIXPASA-N 453.608 4.517 30 40 JJEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 16734941 OAVFGZQDJSTPSL-VFNWGFHPSA-N 490.339 4.522 30 40 JJEB O=[N+]([O-])c1ccc(Cl)c(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1 33921342 KFDVFGFDTZYPKY-UCQKPKSFSA-N 452.906 4.613 30 40 JJEB C=CCc1cc(/C=C2/C(=O)N(c3cccc(Br)c3)C(=O)N=C2O)cc(OCC)c1O 38162510 WXJLQSMKBJHFSP-LICLKQGHSA-N 471.307 4.789 30 40 JJEB COC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C/C=C/c2ccccc2)CC1 52634616 CCJWFSADCWJSPQ-DHZHZOJOSA-N 493.611 4.609 30 40 JJEB O=C1C(=O)N(c2ccccc2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 101072773 KBJTZJRNXIZGIH-NHFXJNLRSA-N 479.286 4.984 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc1 102540128 CHZFVEVDGQEQLP-CJJGVWJISA-N 494.632 4.802 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(F)cc2)c1 408610506 RNECSCSRVZDDLE-UHFFFAOYSA-N 484.549 4.623 30 40 JJEB CNCc1cc(C)nc(Sc2nc3ccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)O)cc3s2)c1C#N 408750156 KXQNOLAVCZWCRM-IRXDYDNUSA-N 495.630 4.572 30 40 JJEB C[C@H](NC(=O)N[C@H](C)c1ccc(-c2cccc(C#N)c2)cc1)c1ccc(N2CCNC2=O)cc1 1564543433 HSTWSXTZMVQECN-MOPGFXCFSA-N 453.546 4.876 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(O)cc2)cc1OC 870773 VXVWJSQVMDSRPG-SIBVEZHUSA-N 477.557 4.723 30 40 JJEB CCCCS(=O)(=O)C[C@@H](O)CSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N 9434020 VOAMADMXWIFILG-NRFANRHFSA-N 496.654 4.964 30 40 JJEB Cn1cnnc1Sc1ccc(/C=N/Nc2nc(Cl)c(Cl)cc2Cl)cc1[N+](=O)[O-] 9562682 OKYZFZMCRWGWTP-KPSZGOFPSA-N 458.718 4.676 30 40 JJEB C=CCNc1nnc(SCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)Cc2cccs2)s1 12865926 QSEKOCRFWZYBLT-MRXNPFEDSA-N 474.677 4.958 30 40 JJEB N#C[C@H]1CC(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc(Br)cc1Br 13372420 RNDMPVPQDKUAEY-CYBMUJFWSA-N 450.090 4.626 30 40 JJEB COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 16215809 BMHFIYOHDXTFJJ-LPCFMYKTSA-N 474.498 4.552 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(Br)cc2)cc1Cl 16733259 MRKYCKALWBQDGW-LJQANCHMSA-N 494.769 4.726 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3cccnc3)cc2)c1 102887231 AVWZTPFLLKOYJW-ONQGDUAMSA-N 491.547 4.986 30 40 JJEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cccc1OC 408534405 SGJAWQNWFPOUQY-MOSHPQCFSA-N 452.532 4.552 30 40 JJEB CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc(Br)c1O 409136692 UHLDBPPLQNKTIC-DHDCSXOGSA-N 481.755 4.607 30 40 JJEB C#CCOc1ccc(Cl)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409295622 FKCABWBOPJSXGB-UHFFFAOYSA-N 458.743 4.830 30 40 JJEB C#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409297663 UTHBAOSOPOFLNB-UHFFFAOYSA-N 464.437 4.612 30 40 JJEB Oc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1Br 2053201 DHUMZMCCYVOXHN-QGMBQPNBSA-N 454.147 4.720 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 2155241 FPJWRBLSKCWIML-FRYIGISESA-N 458.923 4.845 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)nc2sc(C)c(C)c2c1=O 3470442 XMFSJAJDMPINPD-GOSISDBHSA-N 471.648 4.833 30 40 JJEB C/C(=N/N=C1\NC(=O)C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1ccc(Cl)cc1 9059259 PYKSIGZYLTVHDH-RWLVMAKWSA-N 469.781 4.987 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC 9065426 LJLYUWROTZOGRZ-NRFANRHFSA-N 464.543 4.868 30 40 JJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 9306083 FFLGCRAQVHAPQX-UHFFFAOYSA-N 457.397 4.857 30 40 JJEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCc2c[nH]cn2)cc1 9356382 LNGBQWYZSHIVFW-MUUNZHRXSA-N 483.616 4.693 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc(-c2cc(Cl)ccc2Cl)o1 10128055 PHIAGSAJAGPPHK-SFHVURJKSA-N 472.328 4.831 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@@H]2c2ccc(C)o2)nc1C 16737455 PZWOUUYGKKVJFW-IBGZPJMESA-N 480.542 4.929 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(CC)CC)c1 20191906 MZLNEGKMLNPKNL-QHCPKHFHSA-N 468.981 4.825 30 40 JJEB CC(C)CNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1 21356270 UHIZGCGSXUQPEG-AREMUKBSSA-N 463.578 4.975 30 40 JJEB Cc1nn(-c2ccccc2)c(C)c1C(=O)/C(O)=N/c1nc(CN2C[C@H](C)C[C@@H](C)C2)cs1 22295831 USXARWKOQQKEAG-HZPDHXFCSA-N 451.596 4.894 30 40 JJEB Fc1ccccc1COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 59418333 OSBBXOYSLLHIHH-RDRPBHBLSA-N 499.550 4.616 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(C)cc1 102705158 MKWFMWDHKSFRCG-SBXHHDGASA-N 450.579 4.546 30 40 JJEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cccc1OC 408530437 KZGZPPXXEKTBJP-ODLFYWEKSA-N 472.950 4.897 30 40 JJEB O=C(Oc1ccc(/C=N/Nc2nc3ccccc3s2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 408725097 JDBIUGRTCXLBOG-WSDLNYQXSA-N 463.431 4.778 30 40 JJEB Cc1ccc(N2C(=O)NC(=O)/C(=C\c3c(C)n(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1 408782089 VPXWNOXZSWYLSF-MFKUBSTISA-N 474.520 4.845 30 40 JJEB CCOc1cc(OCC)c([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Br 408792837 LRLOAHXSORXLPL-NRFANRHFSA-N 498.373 4.988 30 40 JJEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)C1=O 409132561 QKDHYIHGSPWQMS-GZTJUZNOSA-N 492.167 4.869 30 40 JJEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OC(C)=O 409297984 LYBWMGYEWGQDRV-UHFFFAOYSA-N 486.366 4.663 30 40 JJEB COCCN1C(=O)/C(=C/c2cc(F)c(N3CCCC3)cc2C)SC1=Nc1ccc(OC)cc1 409373125 MDNDELZPOLOLDH-WNOHRPASSA-N 469.582 4.993 30 40 JJEB CC(=O)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531383286 DVABCGCDTWCCSX-AFUMVMLFSA-N 462.303 4.634 30 40 JJEB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)c(Br)c1 844721 OSWAOUFHJSHFRE-QQNJPBSNSA-N 472.338 4.507 30 40 JJEB biogenic CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccncc4)o3)c2C#N)C1 2337543 SARHRDMBWHEPHK-CQSZACIVSA-N 453.593 4.947 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3cccnc3)sc2c1 8845274 YXZMRWFJPXZKGI-NRFANRHFSA-N 457.511 4.791 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nnc1-c1ccncc1 9498414 FCBAKOCTMXMVTO-UHFFFAOYSA-N 453.877 4.929 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c(C)c1 17138654 WSNRDWUUCQBSGI-JOCHJYFZSA-N 456.608 4.765 30 40 JJEB CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2csc(N(C(C)=O)c3ccccc3F)n2)C1=O 25056109 AEPFSGYJSXUBQR-MOSHPQCFSA-N 493.516 4.794 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)c1ccccc1C 34868971 GWHLHPUAHWPLBV-IBGZPJMESA-N 463.607 4.611 30 40 JJEB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCCS/C3=N\c3ccccc3)c2)cc1 97980284 RRJDNHKXBNTSEY-QPLCGJKRSA-N 495.626 4.787 30 40 JJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 102608671 APRNLYHPXBFAID-MRJHHRETSA-N 491.569 4.542 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccco3)cc2)c1 102701369 ZXFDARCGZGJXNP-CJJGVWJISA-N 497.551 4.876 30 40 JJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccccc1C#N 408751471 ZTTBQSRJOOLVQU-GATIEOLUSA-N 482.294 4.658 30 40 JJEB CCN(CC)C(=O)Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2cc(Br)ccc21 409134819 PMCCNPRBNZNUSE-UHFFFAOYSA-N 465.347 4.735 30 40 JJEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OC 409287044 YAWTWESGYUBVDC-UHFFFAOYSA-N 458.356 4.746 30 40 JJEB C=CCOc1c(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409311271 FFAQYJSWPTVMOV-UHFFFAOYSA-N 485.338 4.857 30 40 JJEB CCOc1cc2c(cc1C=Nn1c([C@@H](C)CC)nc3ccc(Br)cc3c1=O)OCO2 409325294 XTWRPARNJYJJNO-ZDUSSCGKSA-N 472.339 4.682 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(Cl)cc2Cl)cc1 1413253 NQDCUEZDKVUZQG-UZLBHIALSA-N 462.329 4.759 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OCC 3766116 VAZNPNBFWDZNFB-LFIBNONCSA-N 481.020 4.911 30 40 JJEB N#Cc1c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)sc2c1CCCC2 8644543 METJTVXOGASVFX-UHFFFAOYSA-N 479.418 4.508 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1 8837392 OUDRLUDMRMYLQW-SANMLTNESA-N 492.616 4.509 30 40 JJEB COc1ccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3)nc(Nc3ccccc3)n2)cc1 8872848 OSYPFPMNTQXTIQ-BUVRLJJBSA-N 456.466 4.722 30 40 JJEB N#CC1(NC(=O)COC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccs2)CCCCC1 11071611 UKWKLJWINZVXMC-VAWYXSNFSA-N 474.586 4.559 30 40 JJEB COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(C)c(NC(=O)c3cccs3)c1)=C2 79188478 NMSGWMDXWAZANF-UHFFFAOYSA-N 476.554 4.758 30 40 JJEB biogenic O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 102520418 IRVIYYCRWHHXDF-YDJIHCHBSA-N 490.325 4.655 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C 103143799 QDWBEHMCRNSBJO-AYWGPLOBSA-N 482.533 4.540 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc(OC)cc2)c1C 408797880 SWLJETKLWTUGGB-XMMPIXPASA-N 454.526 4.844 30 40 JJEB C=CCOc1cc(OC)ccc1C=C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O 408875274 IKBVYBHYPOGKCV-UHFFFAOYSA-N 454.482 4.843 30 40 JJEB COc1ccccc1N(CCC#N)C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1 2630846 HRJNDOIJQFAVDL-UHFFFAOYSA-N 486.553 4.713 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(I)cc1 3094394 RGBDPZHDPQFVPQ-LJQANCHMSA-N 479.358 4.848 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccccc1OC 4765654 MSFXWHOCPARKPN-XTZPKPCCSA-N 481.589 4.574 30 40 JJEB COc1ccc(N2C(=O)C(=O)/C(=C(O)/C=C/c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9123654 QBSCOHIXYSTFCB-NWEVARLASA-N 456.454 4.786 30 40 JJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)ccc1O 9313047 NLMXJSSXCHRBKO-QLXKLKPCSA-N 485.536 4.545 30 40 JJEB biogenic CCc1cc(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)n2c(nc3ccccc32)c1C#N 9468484 CSDRZKZNLFXWDL-UHFFFAOYSA-N 499.017 4.709 30 40 JJEB C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1OCC 13686809 OMJRZQNFDFYZDP-AULJNTNUSA-N 452.532 4.671 30 40 JJEB CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@H]1N(O)C(=O)NC1CCCCC1 13757103 IUHQJWIGGWCVJW-RSFOSLOZSA-N 459.012 4.985 30 40 JJEB O=C(NCc1ccccc1)c1ccc(/N=C2/C(=O)N(CN3CCCCC3)c3ccccc32)cc1 16479985 OXUBKTKIUFYXRJ-URGPHPNLSA-N 452.558 4.527 30 40 JJEB CCOc1ccc(N2C(=O)/C(=N\Nc3ccccc3OC)C(=O)N(c3ccc(C)cc3)C2=S)cc1 16981981 PAYAZWGIASLFSB-NFFVHWSESA-N 488.569 4.535 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Cl)cc2)cc1 20171305 HRXIFUWXLRQFHV-JOCHJYFZSA-N 456.970 4.659 30 40 JJEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102496861 QIUFHWOAEUGKSX-HOGKFDNTSA-N 466.490 4.698 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C 102873567 XUGLOHGYJRKCBE-JBCNATCCSA-N 477.388 4.684 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OCc1ccc(Cl)cc1Cl 104687856 WZIGHIUSBYKBAC-UHPXKXNASA-N 471.340 4.722 30 40 JJEB Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3cccc(Br)c3)c(C#N)c2=O)cc1Cl 409203570 XMXIWGBRKGCONL-VURMDHGXSA-N 470.710 4.697 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)OC)c2ccccc12 409332567 HGRRDIGAYTVCRB-UHFFFAOYSA-N 495.377 4.512 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)c(Cl)c1 4767309 FPLYPBVVPVQIBY-BAXPTACRSA-N 466.361 4.558 30 40 JJEB CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 9215916 KKJBHEDIGYJOLB-WOYCXUPWSA-N 497.907 4.533 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)c(OC)c2)cc1 9302059 MIJIDWUDQLPAMK-NRFANRHFSA-N 480.542 4.656 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(-c3ccc(C)cc3)no2)nnc1[C@@H]1COc2ccccc2O1 13120895 NQGUPMWTBVGQDH-NRFANRHFSA-N 489.557 4.671 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 14133411 BHJITPQXVRYLQD-UHFFFAOYSA-N 465.604 4.946 30 40 JJEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 14154949 CBWMMBQKNBAMSX-UHFFFAOYSA-N 498.004 4.926 30 40 JJEB Cc1cc(/C=N/Nc2ccc(I)cc2)c(C)n1-c1ccccc1C(=O)O 16268646 GJSOAYSXJDZVLM-WSDLNYQXSA-N 459.287 4.843 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC 20232871 INAFKROLGSUXPW-VWLOTQADSA-N 480.605 4.713 30 40 JJEB CC(=O)Nc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc1 20310005 NYBJXAHHKABGTP-HHHXNRCGSA-N 470.529 4.857 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Br)cc2)c1 33957436 OKFGFBGPIXKHNH-ZRUGFMRLSA-N 465.347 4.559 30 40 JJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4cccc(OC)c4)cnn32)cc1 44858881 DQDVTHWUNZIDJG-DEOSSOPVSA-N 472.545 4.811 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)c(C)c1 102542639 QFVORKCJMPQSOY-HOGKFDNTSA-N 493.357 4.783 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3cccc(Br)c3)ccc2O1 102663322 IVGDWVSRCNBLLD-QPAAHAPSSA-N 497.370 4.855 30 40 JJEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)c1 102881896 DWHFCGMNYUNOHL-ONLXDWTESA-N 492.616 4.562 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccs1 170166237 SYERFEFWRCRVKJ-SFHVURJKSA-N 464.381 4.904 30 40 JJEB C=CCn1c(CCCCCCC)nnc1S[C@@H](C)C(=O)NCCc1ccc(OC)c(OC)c1 408560160 CDDMJDGEMXFXEJ-IBGZPJMESA-N 474.671 4.834 30 40 JJEB C#CCOc1ccc2ccccc2c1[C@@H]([C@@H]1C(=O)CC(C)(C)C[C@@H]1O)[C@H]1C(=O)CC(C)(C)C[C@H]1O 408813114 FESZAQJOVAIUOY-UELXFBBFSA-N 476.613 4.668 30 40 JJEB N#Cc1ccccc1COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br 408861484 RYUXVLJHCQFDPN-UUYOSTAYSA-N 488.366 4.670 30 40 JJEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409093431 ZCNZICPFSCQVGR-UHFFFAOYSA-N 495.406 4.872 30 40 JJEB O=C(Oc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc2c(c1)OCO2 409125331 LULGLEUIWKYRGT-UHFFFAOYSA-N 489.487 4.894 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C(=O)O)o1 409315644 KBTJVRMNCXGCCF-UHFFFAOYSA-N 480.318 4.952 30 40 JJEB C#CCOc1c(/C=C2/SC(=S)N(c3ccccc3OC)C2=O)cc(Br)cc1OC 409327729 LZGMEMHKVLQDTB-WOJGMQOQSA-N 490.400 4.884 30 40 JJEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1OC(C)=O 409400975 BJFJJJHBUUKBSJ-UHFFFAOYSA-N 467.525 4.998 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 409402892 GOYWNICRQBVTCW-WZBLMQSHSA-N 459.304 4.853 30 40 JJEB CC(C)n1nccc1[C@@H](CC(=O)O)c1c(O)ccc2c1O/C(=C\c1ccccc1OC(F)F)C2=O 524732902 YKDOEVKNXHTSJM-IWEBCOIVSA-N 484.455 4.994 30 40 JJEB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cc(Cl)cc(Cl)c3)S2)cc1 2234745 UAQLMKZVYMFXDN-DJUDNFEDSA-N 452.363 4.982 30 40 JJEB Cc1ccc(N(CCC#N)C(=O)CSc2nc(-c3ccc(Br)cc3)n[nH]2)cc1 2634199 WMZNWRRDYBKSJM-UHFFFAOYSA-N 456.369 4.582 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccccc2)nc1C 6195087 AQLGXKSULZXDBT-FQEVSTJZSA-N 492.553 4.728 30 40 JJEB Cc1nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)n(C2CCCC2)c1C 9199473 DGRRKLATHVHNFZ-HXUWFJFHSA-N 455.628 4.815 30 40 JJEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Br)c(OC)cc3OC)S2)cc1 9311575 ASYNKLCSDBTANL-VCHYOVAHSA-N 463.353 4.757 30 40 JJEB Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)n1 9466229 VTZMFDKGNVQDIO-GOSISDBHSA-N 463.563 4.866 30 40 JJEB COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2OC(C)C)cc(OC)c1OC 13568593 RLBGIFRQQGSNRV-APWZRJJASA-N 465.546 4.504 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccs2)cc1OC 15920274 FVBNPCREKSWBJC-HXUWFJFHSA-N 455.557 4.648 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccco2)cc1Cl 20135301 RXBFYXMPMBOMNG-NRFANRHFSA-N 460.958 4.642 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc(OC)cc1 20231410 CLOFVFFLZBVJMM-QHCPKHFHSA-N 486.996 4.667 30 40 JJEB O=C(Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])c1ccco1 34834589 SIGZXHSTDSQRIB-JVWAILMASA-N 480.436 4.666 30 40 JJEB CCCCn1/c(=N\C(=O)c2ccc(Cl)cc2Cl)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102470866 JMXHHXJJLLDSOC-ANYBSYGZSA-N 480.355 4.677 30 40 JJEB C(=N\Nc1nc(N2CCCC2)nc(N2CCCC2)n1)\c1cn(CCOc2ccccc2)c2ccccc12 102638489 HFVGRUARPXHZOA-BRPDVVIDSA-N 496.619 4.552 30 40 JJEB COc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1[N+](=O)[O-] 408759974 PIIRYFPRIBIOPL-SXGWCWSVSA-N 462.325 4.874 30 40 JJEB COC(=O)c1cc(/N=C/c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)ccc1Cl 408855354 CKUZLHOLJMWKQL-OPEKNORGSA-N 454.866 4.681 30 40 JJEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)S1 408875396 IEMAJCOGCFEJBH-CHHVJCJISA-N 469.744 4.717 30 40 JJEB C=CCOc1c(Br)cc(/C=C2\SC(=S)N(CC)C2=O)cc1Br 409007103 NRJOOSQASOHVEN-WQLSENKSSA-N 463.216 4.998 30 40 JJEB COc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(Cl)c1OCC#N 409032953 DYRFNMLHVXMFTH-BJMVGYQFSA-N 471.769 4.753 30 40 JJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1O[C@H](C)C(=O)O 409286336 VZLSBBHGWBRYAH-QGZVFWFLSA-N 463.534 4.577 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1Cl 409326279 JGWXJBFFPYCQRE-UHFFFAOYSA-N 463.719 4.945 30 40 JJEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 409364342 WJYBFOGTCIPABL-UHFFFAOYSA-N 468.604 4.635 30 40 JJEB COc1ccc(/C=N/N2CCCC[C@@H]2C(=O)Nc2ccc(OC)c(OCC(C)C)c2)cc1OC 856486 XXABMICULNIQJA-BOOTZKDASA-N 469.582 4.574 30 40 JJEB Cc1cccc(C)c1NCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 878180 DVDDGYFCPPGIQQ-UHFFFAOYSA-N 466.636 4.587 30 40 JJEB C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc12 2265097 BZNNKKPAOSLVSS-UGGDBLJYSA-N 478.556 4.506 30 40 JJEB Cc1cc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])c1 2776060 PRRBMWXJJGYONM-UHFFFAOYSA-N 466.369 4.883 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2 2776206 IRCOOKZKVZAVDN-GKVSMKOHSA-N 495.959 4.620 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nnc12 3294812 HSNNGGPONAZLIL-UHFFFAOYSA-N 493.898 4.633 30 40 JJEB CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O 8991353 WWWVECUGJMYNHW-OCKHKDLRSA-N 474.307 4.772 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2OC)cc1 9065345 YUGHKNQUKOSREU-HXUWFJFHSA-N 480.542 4.569 30 40 JJEB CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)Nc4ccccc4)nnc3c2CO1 9448455 FYCINHUSOGYZFK-UHFFFAOYSA-N 484.585 4.927 30 40 JJEB Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(S[C@@H](C)C(=O)Nc4cccc(C#N)c4)nnc23)c1 9558708 UTKVCHXZCKFGTG-SFHVURJKSA-N 494.580 4.641 30 40 JJEB CCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(Cl)cc4)nc3C#N)CC2)cc1 21799604 RWUSMGWDNZSXOV-LFYBBSHMSA-N 462.937 4.731 30 40 JJEB C=CCn1c(SCc2ccc(OC)cc2)nnc(Nc2ccc(Br)cc2)c1=O 28537889 QLGVAAPULBYEIT-UHFFFAOYSA-N 459.369 4.631 30 40 JJEB O=[N+]([O-])c1cccc(-c2ccc(/C=N\Nc3nc4nonc4nc3Nc3ccc(F)cc3)o2)c1 33908190 RYORQYLWKMKTHR-KSEXSDGBSA-N 460.385 4.510 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)cc1 95483792 UGXVSYQDRULLKI-XMMPIXPASA-N 459.546 4.649 30 40 JJEB C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCCCCC)C1=O 95927186 CNIMAYIMOLMUNO-SDXDJHTJSA-N 456.637 4.772 30 40 JJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(C)n1-c1ccc(Cl)cc1Cl 408586415 BTYCYIPHWHLUFR-JRLIKLDFSA-N 454.357 4.788 30 40 JJEB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(OC)c(OCC#N)cc3Br)S2)cc1 408784793 XKWYWAXLXJJBLQ-XQJRBFNUSA-N 474.380 4.522 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccc(C(=O)OC)cc2)c1C 408791623 ZTKNSAHOKZAADX-DEOSSOPVSA-N 482.536 4.622 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccccc1C(C)C 409359080 MWHKGBIEROODGN-UHFFFAOYSA-N 463.607 4.557 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409361804 QURQXTOXURTFSY-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Br)s1 1531269259 USMQDXPWNFEREP-DJKKODMXSA-N 455.175 4.818 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccc2)cc1 1413486 SNZDLHGTCRUDDY-VWLOTQADSA-N 452.510 4.998 30 40 JJEB C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NC3CCN(Cc4ccccc4)CC3)c(C)c12 9410132 FUWDSOAMBDOVEK-UHFFFAOYSA-N 474.601 4.688 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1 9507990 FMOKZJPDGHPHNK-VWLOTQADSA-N 457.526 4.799 30 40 JJEB C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 9699064 ORTRAHBTVXSELN-UHFFFAOYSA-N 464.547 4.805 30 40 JJEB CC1=C/C(=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)CC(C)(C)C1 9850626 MSBSBIQZJPVVJH-YKVGDQEKSA-N 452.502 4.744 30 40 JJEB Cc1ccc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)c(Br)c1 12483631 IVDRULUHTPOLSF-UHFFFAOYSA-N 458.381 4.910 30 40 JJEB COc1ccccc1CN(CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1)Cc1cccs1 12679582 WYYTWEBLJIZSSE-QFIPXVFZSA-N 492.645 4.867 30 40 JJEB COc1ccc(/C=N/Nc2nc(Nc3ccc(OC)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 14921155 WXUUXRAUJPPWAU-MFKUBSTISA-N 486.492 4.730 30 40 JJEB Cc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 15226960 ZRAUPXFNRFEDFN-UUYOSTAYSA-N 456.596 4.676 30 40 JJEB COc1cc(Br)c(Br)c(/C=N/CCCNc2ccc([N+](=O)[O-])cc2)c1O 16194670 XMDQDRUWRNUBQT-KEBDBYFISA-N 487.148 4.755 30 40 JJEB CCOc1ccc(NC(=O)COc2ccccc2/C=C2/C(=O)N(c3ccc(C#N)cc3)N=C2C)cc1 36612705 YDMRKTJFHURERB-PCLIKHOPSA-N 480.524 4.781 30 40 JJEB CCCCCCCCn1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3ccccc3nc21 100896410 JACWHXIKVAOXEZ-UHFFFAOYSA-N 478.618 4.630 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC 102860157 VLKWEBXSBIYZRH-JBCNATCCSA-N 494.500 4.980 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1F 108191932 KOCLOXVRBUBARE-HNNXBMFYSA-N 487.988 4.787 30 40 JJEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2)C1=O 214642916 RKVRRRYBIDDDDA-LDADJPATSA-N 473.348 4.689 30 40 JJEB C#CCOC(=O)/C=C/c1ccc(OCc2cccc(Br)c2)c(I)c1 226334616 NJEXGQJHOADILV-VQHVLOKHSA-N 497.126 4.822 30 40 JJEB C=C(C[C@H](O)[C@H](C)C(=O)CC[C@@H]1C2=C(CC[C@]1(C)O)[C@]1(C)CC[C@H](O)[C@H](C(=O)O)[C@H]1CC2)C(C)C 252514480 COTTWHFDYUNZOT-XVRWFFGYSA-N 490.681 4.664 30 40 JJEB biogenic,in-vitro Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)cc2Cl)cc1 408898975 YUJJNEAWISHDTH-AUEPDCJTSA-N 481.317 4.819 30 40 JJEB COC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4cccc(C(=O)O)c4)N(C)C3=O)o2)cc1 409061260 CGWDVZYPNIIOIY-CFPRZNBBSA-N 462.483 4.665 30 40 JJEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(I)c1OCC(=O)O 409210435 IQGVKFJPIZICQM-ZVBGSRNCSA-N 473.694 4.866 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OC(C)=O 1531325285 JDRXWLQAEKVQAM-WYMPLXKRSA-N 476.758 4.963 30 40 JJEB COc1cc(Br)c(Br)c(/C=N/Nc2nc3ccccc3s2)c1O 4178767 OXAKNXGNEVFPCD-CNHKJKLMSA-N 457.147 4.982 30 40 JJEB CCOC1(OCC)[C@@H](/C=C\c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OCC)OCC 8445519 MGSIIHRFMAUAKD-YERCQXIVSA-N 499.629 4.604 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCc2ccccc2)c1 9313058 NDNOCORJUIXTKJ-UZTOHYMASA-N 499.563 4.814 30 40 JJEB COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(OC)cc3)S/C2=N\c2ccccc2)cc1 9427548 TYCLMNSZMKYKRV-PQHDRGKASA-N 475.570 4.864 30 40 JJEB Cc1nc(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)c2c3c(sc2n1)CCCC3 9882739 ZPZRLCIREXJQEK-UHFFFAOYSA-N 480.615 4.689 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Cl)cc2)cc1OC 15920281 SLZZUMQTBQDXRN-QFIPXVFZSA-N 467.905 4.771 30 40 JJEB CN/C(=N/c1ccc(Cl)c(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 18098556 PAAGLSKWRCSFAC-INIZCTEOSA-N 471.888 4.640 30 40 JJEB Cc1cc(C)nc(N/C(=N\C(=O)NC2CCCCC2)NCCc2c[nH]c3ccc(Cl)cc23)n1 18222786 AIDAOUVMDSTHCU-UHFFFAOYSA-N 468.005 4.871 30 40 JJEB O=C1/C(=C/Nc2cc(F)ccc2F)S(=O)(=O)N(Cc2ccc(F)cc2)c2ccsc21 20575816 QRXABQJVRBGLNP-ZDLGFXPLSA-N 450.463 4.652 30 40 JJEB COc1ccc([C@@H]2N/C(=N\c3nc4ccccc4s3)Nc3c2c(=O)[nH]c2ccccc32)cc1 22535490 VLZLSRABVYILQE-NRFANRHFSA-N 453.527 4.939 30 40 JJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 24146898 YUERTUWTBISSGH-NIYFSFCBSA-N 492.616 4.719 30 40 JJEB Cc1ccc(Cl)cc1N1CCN([C@H](c2ccc(C#N)cc2)c2nnnn2C2CCCC2)CC1 26438925 NNBHCZXOHFSMTR-XMMPIXPASA-N 462.001 4.533 30 40 JJEB C=CCOc1ccc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)cc1Br 34880286 HIAHZDNFSPSXJD-GNIMDGIVSA-N 450.383 4.846 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 96294908 XIUUWIYMYABNJN-VWLOTQADSA-N 489.572 4.738 30 40 JJEB O=C1C(=O)N(c2ccc(Br)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1 101075845 QSPMKEAZALWWNR-YDJIHCHBSA-N 479.286 4.984 30 40 JJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 101294064 GGXBMUPDIYPJAT-MOBKVPTQSA-N 476.554 4.960 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 102485668 NMMNYFZJGUVAEI-SBXHHDGASA-N 458.514 4.501 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102896916 HUDLXYAVSXBWEM-IUKMQXEJSA-N 472.541 4.889 30 40 JJEB O=S(=O)(N/N=C\c1cccn1-c1ccc(Br)cc1)c1ccc2ccccc2c1 408851475 KKBKCSCCRJSGGB-HAHDFKILSA-N 454.349 4.705 30 40 JJEB C=CCN1C(=O)N/C(=C\c2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)C1=O 409135346 YOGQQALQUIMQNP-YVLHZVERSA-N 477.742 4.769 30 40 JJEB Cc1nc(S/C(=C\c2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)O)n[nH]1 409190061 VLRAFZOXVCCOTL-NVMNQCDNSA-N 471.336 4.544 30 40 JJEB CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409287655 XPUSTCUDFFNFRC-UHFFFAOYSA-N 454.442 4.999 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409347086 OCHVZIIRGREVMV-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2ccccc2)c1 1413324 WNQJCQUWANEGGW-RUZDIDTESA-N 473.525 4.533 30 40 JJEB COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)c1 2155724 HLERHXSPQVWFKL-JJFYIABZSA-N 492.480 4.565 30 40 JJEB biogenic CCOc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1Oc1nc(Cl)ncc1F 2311237 VTEFWOIVAHZVAZ-ORBVJSQLSA-N 499.955 4.993 30 40 JJEB Nc1c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc2n1/N=C/c1ccccn1 2416339 KDTSZPBIMOBVFM-KKMKTNMSSA-N 497.367 4.584 30 40 JJEB C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3nnc(C(C)C)s3)nc21 2746302 HKERDHOGNOALBA-HNNXBMFYSA-N 453.597 4.650 30 40 JJEB N#Cc1c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)sc2c1CCCCC2 9125770 SWQHAJWFPGWQPK-UHFFFAOYSA-N 460.588 4.748 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1 9271407 RLDVTXOPGXXUKH-SBXHHDGASA-N 468.569 4.768 30 40 JJEB Cc1ccc(CSc2nc(=O)c3c([nH]2)NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2cccnc2)cc1 9524340 ZEGAMHMMDRANCU-HXUWFJFHSA-N 458.587 4.966 30 40 JJEB C=CCn1c(-c2ccc(Cl)cc2Cl)nn(CN2CCN(c3nccs3)CC2)c1=S 12773140 VAZFPVFEIYAGIT-UHFFFAOYSA-N 467.451 4.810 30 40 JJEB COc1cc([C@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3onc(C)c32)ccc1O 13552868 ZUAJOJPWYWRXNU-VOIUYBSRSA-N 462.502 4.673 30 40 JJEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)n1 13739516 NWKJUCHNBBJFGT-UHFFFAOYSA-N 453.427 4.529 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccc(C(C)(C)C)cc1 13804459 DXWVHEIDLAAOAK-UHFFFAOYSA-N 464.591 4.946 30 40 JJEB C#CCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C1=O 13939694 RIZIJICSZBZHMH-WQRHYEAKSA-N 473.304 4.606 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(OCCC)cc2)cc1 16734468 RZWDWGRXZXGZKC-DEOSSOPVSA-N 465.546 4.655 30 40 JJEB CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 20190052 GRPSTGVYAYQQKG-XTZPKPCCSA-N 481.589 4.574 30 40 JJEB COc1ccc(C(=O)C[n+]2ccc3cc(OC)c(OC)cc3c2Cc2ccc(OC)c(OC)c2)cc1 20248082 ALQWZFLAOJHSTJ-UHFFFAOYSA-N 488.560 4.644 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 26458946 NPTYKQYJCFRHTF-HSZRJFAPSA-N 465.477 4.995 30 40 JJEB Cc1cc(C)cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)NC2CC(C)(C)NC(C)(C)C2)c1 33527451 RMUCHWSQXJYSJQ-UHFFFAOYSA-N 467.687 4.774 30 40 JJEB CN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)S/C1=N/c1ccc(C(=O)O)cc1 100215333 ATQQCYRVZLOUHD-ZPHFMMIUSA-N 488.521 4.896 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1OC 102486165 RWPXSUZSKJTTBX-JBCNATCCSA-N 464.543 4.712 30 40 JJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C 102515382 BHRLBKLQNPBARD-SELCWUDQSA-N 469.906 4.948 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(Cl)cc1 102524852 VEKMSDZCCLFOSK-VAGBDARLSA-N 483.008 4.817 30 40 JJEB CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 103026503 WCIVNFMWQXNZPJ-RFBIWTDZSA-N 490.606 4.588 30 40 JJEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)NCCc1ccccc1 105037471 XFLCOVFTSFEOMI-HZVWYJMBSA-N 457.599 4.610 30 40 JJEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408896284 XJEUXPDTHRBSGM-SRZZPIQSSA-N 498.364 4.566 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OCC(=O)Nc1ccc(C)cc1 409007087 MVGVWMOZNMCDKP-HAHDFKILSA-N 473.554 4.913 30 40 JJEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1nccs1 409363675 VKDAOHRDSFNKEP-UHFFFAOYSA-N 452.030 4.738 30 40 JJEB COc1ccc2cc(C)c3nnc(SCC(=O)Nc4sc5c(c4C#N)CCCC5)n3c2c1 928400 GJEDVAPMNWRRSY-UHFFFAOYSA-N 463.588 4.742 30 40 JJEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc23)cc1C 2421022 UTPXTNVICSLRHJ-DHRITJCHSA-N 461.572 4.560 30 40 JJEB C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc(C(=O)OCC)cc3)nc21 3656476 KDWLCQBXGFPBOL-FQEVSTJZSA-N 475.574 4.852 30 40 JJEB COc1ccc2c(CCN/C(=N\C(=O)Nc3ccccc3C)Nc3nc(C)cc(C)n3)c[nH]c2c1 8758569 YOMMXUCQEKLEES-UHFFFAOYSA-N 471.565 4.724 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)c1OC 9507750 LFLJJQQTDMQTSG-IBGZPJMESA-N 499.317 4.546 30 40 JJEB Cc1cc(C)c(C#N)c(SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)n1 9866448 VZOKHLFUMXQOPU-UHFFFAOYSA-N 451.573 4.728 30 40 JJEB C=CCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nc2sc(CC)cc2c1=O 12568170 YASHAMXDKUISEV-UHFFFAOYSA-N 467.660 4.780 30 40 JJEB C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3c[nH]c4cc(OC)ccc34)c(=O)oc2c1 12892746 CZUOULCYVJBIAE-UHFFFAOYSA-N 474.557 4.838 30 40 JJEB biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 13568470 HOGFEANMMSUEHL-UZTOHYMASA-N 498.579 4.702 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccs2)cc1OC 15920273 FVBNPCREKSWBJC-FQEVSTJZSA-N 455.557 4.648 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3cccnc3)c2c1 15920436 BSTWYKGXSMBQMO-RUZDIDTESA-N 467.525 4.701 30 40 JJEB O=C(C[C@H]1S/C(=N/c2cccc(C(F)(F)F)c2)NC1=O)Nc1ccc(Br)cc1 17016541 IFZPPFDWOFMGMI-CQSZACIVSA-N 472.286 4.716 30 40 JJEB Cc1ccc(CN2c3ccsc3C(=O)/C(=C/NCc3ccccc3Cl)S2(=O)=O)cc1 20575698 TYEOOFPSJRQCBZ-MOSHPQCFSA-N 458.992 4.874 30 40 JJEB COc1cc([N+](=O)[O-])ccc1N/N=C1/C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1 100296380 ODPVZXPSXXBLEE-WEMUOSSPSA-N 498.524 4.946 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 102878412 MHHFCYASJXAFNH-LFVOPCPISA-N 499.932 4.956 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 408607668 NEUCVJRIHOBIMA-UHFFFAOYSA-N 450.560 4.702 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c1 408616090 VRLKVRSMAVRSID-UHFFFAOYSA-N 450.560 4.702 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 408618362 JZRIYVFWRYCWKA-UHFFFAOYSA-N 456.951 4.739 30 40 JJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OCC 409233740 WKMJYGGFJLOXGB-ZBNITPKASA-N 484.574 4.660 30 40 JJEB CC1(C)C=C(CN2CCN(C(=O)c3ccco3)CC2)c2cc(F)cc3c2N1C(=O)/C3=N\c1ccccc1 618257323 VPIRIORCPJLQPE-GDWJVWIDSA-N 498.558 4.520 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OC(C)=O)c(OC)c1 1531124433 OGJIIHLAXURXFE-BHGWPJFGSA-N 492.757 4.581 30 40 JJEB O=C[C@@H]1CSc2[nH]c(=O)sc2[C@@H]1c1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl 1797087 USYXXXFCGOEYMZ-PXAZEXFGSA-N 462.936 4.630 30 40 JJEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1OCC 2478083 AMQCPRCSSLLYCV-NRFANRHFSA-N 460.511 4.963 30 40 JJEB C=CCOc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1OCC 2502534 FLDMGNMXVUDOJW-VWLOTQADSA-N 450.560 4.965 30 40 JJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccc2)c1 3480627 LRADBBKUESIVOK-UHFFFAOYSA-N 470.978 4.660 30 40 JJEB CN1C(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 8426766 YSDZEXPRUNKPRT-OLIJMITPSA-N 458.754 4.943 30 40 JJEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1OC 8846058 KKGSPGRGQYHWIG-DEOSSOPVSA-N 454.482 4.507 30 40 JJEB COc1ccc(Br)cc1/C=C1\Oc2cc(OCC(=O)OC(C)(C)C)ccc2C1=O 9191920 YJQPBHLADTWYDH-GRSHGNNSSA-N 461.308 4.794 30 40 JJEB N#C[C@@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1 9328747 KLXRTCSMAMQGPJ-QXJBOHEXSA-N 494.643 4.521 30 40 JJEB CCCCS(=O)(=O)C[C@H](O)CSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N 9434019 VOAMADMXWIFILG-OAQYLSRUSA-N 496.654 4.964 30 40 JJEB C=CCn1c(SCC(=O)N[C@H](C)c2cc3ccccc3o2)nc2sc3c(c2c1=O)CCC3 9644049 PBWGQHMCKHAEPR-CQSZACIVSA-N 465.600 4.848 30 40 JJEB COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2OC(C)C)cc(OC)c1OC 13568591 RLBGIFRQQGSNRV-VQIMIIECSA-N 465.546 4.504 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)SC1=S 13574916 DSFLKTBZTHZDPW-MOSHPQCFSA-N 456.545 4.960 30 40 JJEB CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1 16734518 YYIJBUDZXLRZET-XMMPIXPASA-N 468.569 4.781 30 40 JJEB O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccccc1 102858894 XDDZBERWQZIMTA-WOOAAIBNSA-N 453.267 4.610 30 40 JJEB CC(C)(C)C1=NN(C(=O)CCc2ccc3c(c2)OCO3)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1 408562833 DUTFHFXSTYYDCY-KRWDZBQOSA-N 486.384 4.504 30 40 JJEB Cc1cc(C)nc(N/N=C\c2cc(C)n(-c3ccc(I)c(C)c3)c2C)n1 408784091 SLPOWQGAFZVWQK-JJFYIABZSA-N 459.335 4.860 30 40 JJEB C=CCN1C(=O)/C(=C\c2c(C)n(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)SC1=S 409343012 HUOKMDJIHGZYMS-WSDLNYQXSA-N 491.594 4.704 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)cc1OC 1413278 SFJXTYMMXXJBMM-RUZDIDTESA-N 475.516 4.972 30 40 JJEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12 1880541 ZZZWWGCDVZQSIQ-LQKURTRISA-N 473.537 4.657 30 40 JJEB Cc1ccccc1NC(=O)CSc1nnc(COc2ccc(C#N)cc2)n1-c1ccccc1 6444075 DDKNOYPTDYLBAD-UHFFFAOYSA-N 455.543 4.757 30 40 JJEB CC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(F)cc1F 9403433 VKDZTZFNHNKXEN-GHGFTLTDSA-N 492.504 4.640 30 40 JJEB CCOc1ccccc1-n1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1cccnc1 9492053 SZVHJPBBPYXMIN-GOSISDBHSA-N 476.606 4.551 30 40 JJEB Cc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nc3ccccc3c2=O)cc1 10442449 NCBYUBHXYGBTLG-UHFFFAOYSA-N 454.555 4.733 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Oc2ccccc2)c1 20609428 FFDBPDWHVJDZLB-XTZPKPCCSA-N 475.541 4.655 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(F)cc1 102503184 AKXRWLBXWMJNFS-NPJIAGGLSA-N 475.516 4.781 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc1OC 106698094 NCRSYPFCRMODDS-WQRHYEAKSA-N 476.323 4.845 30 40 JJEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223212540 ORWCPXJDSUWUFQ-VWLOTQADSA-N 464.968 4.964 30 40 JJEB C#CCOc1cc(Br)c(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1OC 408954176 RRONQNDUNMZFIP-UDWIEESQSA-N 487.375 4.760 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)S2)cc1 408967387 VKCVPQXZDWMYSP-HYARGMPZSA-N 477.517 4.743 30 40 JJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)c(Br)c1 409278484 DHXMEOAZIRHYOD-UHFFFAOYSA-N 492.215 4.993 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@H](C)CC 409287542 WKFLVTWLUWXJFN-OAHLLOKOSA-N 471.399 4.847 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)O 409324024 QQNMNEIKZBDEPQ-UHFFFAOYSA-N 492.757 4.501 30 40 JJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(C)(C)C 409349378 QNEMQGGSOUKYRA-UHFFFAOYSA-N 494.773 4.834 30 40 JJEB CCOc1cc2c(cc1/C=N/n1c([C@H](C)CC)nc3ccc(Br)cc3c1=O)OCO2 1531317907 XTWRPARNJYJJNO-DDFZXGMKSA-N 472.339 4.682 30 40 JJEB O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)c1c(O)nc(SCc3ccccc3F)nc1N2 959857 KXORXYLSWBMZRH-HXUWFJFHSA-N 477.517 4.907 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nc2sc(C)c(C)c2c1=O 3268711 WPEWGPUZCBYBCQ-UHFFFAOYSA-N 468.648 4.982 30 40 JJEB C=CCN(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 3355652 GZXUHOYQHYCFAP-UHFFFAOYSA-N 464.937 4.542 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC 8469058 HCTMUFYOHODCEF-NRFANRHFSA-N 460.442 4.529 30 40 JJEB N#Cc1c(Cl)cccc1N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 8710604 UQXUTGGYFXTIFC-UHFFFAOYSA-N 468.007 4.560 30 40 JJEB C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCN(c4ccccc4OC)CC3)c(C)c2cc1Cl 9060653 MYRNHCHMAOABTK-UHFFFAOYSA-N 496.991 4.610 30 40 JJEB C=CCOc1c(Br)cc(/C=C2\NC(=S)N(c3ccc(OCC)cc3)C2=O)cc1OC 9295888 QPUSODUFUXJGOC-PDGQHHTCSA-N 489.391 4.683 30 40 JJEB COC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(OCC(=O)O)cc3)C(=O)N2C2CCCCC2)cc1 9305712 UYZSAGOAQUBKTE-NYWCVASISA-N 494.569 4.873 30 40 JJEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCCCCC4)C3=O)c2C#N)C1 9446596 NCTYHOOAZPMHMQ-INIZCTEOSA-N 470.639 4.744 30 40 JJEB COc1cc(OC)c(NC(=O)C[C@H]2S/C(=N\c3cc(Cl)ccc3OC)N(C)C2=O)cc1Cl 9763354 QJVRGMSBAOECBL-PAEYTKSYSA-N 498.388 4.609 30 40 JJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 16736980 YWPQELLXQXIULQ-LJQANCHMSA-N 496.541 4.793 30 40 JJEB Cc1cc(C)nc(N/C(=N\S(=O)(=O)c2ccc(Br)cc2)Nc2ccc(Cl)cc2)n1 20636354 AIYQRCBCHQSICO-UHFFFAOYSA-N 494.802 4.778 30 40 JJEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 28173941 UTLBNOFRUFRSIU-UHFFFAOYSA-N 483.594 4.725 30 40 JJEB N#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1Br 59135155 AXNFOJKTKGSHPM-NTUHNPAUSA-N 478.661 4.651 30 40 JJEB Fc1ccc(COc2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)cc2)cc1 59418334 IBFSKAHYPMKCLV-RDRPBHBLSA-N 499.550 4.616 30 40 JJEB Cc1nc(SCC(=O)N2CCN([C@@H](C#N)c3ccccc3)CC2)n(C2CCCCC2)c1C 84051818 WPFDRNVMPKUOJF-QHCPKHFHSA-N 451.640 4.506 30 40 JJEB COc1ccc(/C=C2/CN(Cc3ccccc3)C/C(=C/c3ccc(OC)c(O)c3)C2=O)cc1O 96766535 QQALCZKCRPGYCZ-YFBGDSSHSA-N 457.526 4.667 30 40 JJEB COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C 101650506 VSZDHEVFJRQJIQ-OCLJWFPGSA-N 452.363 4.901 30 40 JJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)ccc1OCC(C)C 102175287 JKGPWTDHAHPVBO-AYWGPLOBSA-N 470.997 4.667 30 40 JJEB O=C(C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1 934468 ILGXEGIKCWYAJL-OAHLLOKOSA-N 450.278 4.767 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nnc1-c1ccc([N+](=O)[O-])cc1 3408419 TZRZIOXODKGHLF-UHFFFAOYSA-N 489.561 4.573 30 40 JJEB O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc2c(c1)OCO2)c1ccccc1 6446303 IGMUCZHGDUNOFC-OAQYLSRUSA-N 456.479 4.808 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)cc1 9424085 BUXKLADQUAHPTJ-HSZRJFAPSA-N 477.948 4.770 30 40 JJEB C=CCN(CC(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1C(F)(F)F 9882698 MOGYROSCUPCMRQ-UHFFFAOYSA-N 488.531 4.788 30 40 JJEB C#CCOc1cccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)c1 12361997 AXFSODYPTIRHRG-GOSISDBHSA-N 457.960 4.720 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 19898535 HSJHNHNJVAPOEW-QYBDOPJKSA-N 497.613 4.707 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=S)N(CN3CCN(c4ccccc4C)CC3)C2=O)cc1 20057892 IMVBJPNKUOVBHV-HAVVHWLPSA-N 465.644 4.541 30 40 JJEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1OCC 27572037 OFVYOFKUGVOSRO-UHFFFAOYSA-N 460.368 4.948 30 40 JJEB COc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)c(OC)c3)S2)cc1 111506575 JECLQDBMVNHRLS-UDWIEESQSA-N 478.486 4.691 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)ccc1O[C@H](C)C(=O)O 252628243 SLOXYCFIBLYCLA-DCTSMLRYSA-N 478.526 4.944 30 40 JJEB C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1Br 408565548 CJCZAXCUXUTARP-FQEVSTJZSA-N 487.379 4.769 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OC)cc1OC 408848542 XDDGEACQNCIWBD-FQEVSTJZSA-N 484.346 4.598 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc1OCC 408936330 PEYHHHZCHHLGQX-SNBOGDPUSA-N 484.961 4.991 30 40 JJEB COc1cc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O 409033260 KLZHPWVMBSKFCI-UHFFFAOYSA-N 474.513 4.923 30 40 JJEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCc1cccc(C)c1 409345950 LXNDMIYKFVPFEO-UHFFFAOYSA-N 469.541 4.999 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409354752 ABPUFBLDKGQHOB-UHFFFAOYSA-N 494.379 4.571 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1 409355025 BGHQBKGVPGBBOP-CQSZACIVSA-N 490.416 4.993 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(CC(C)(C)CC3=O)N2c2cccc([N+](=O)[O-])c2)cc1OC 1072362 SJOFYBDBKAFSIJ-GOSISDBHSA-N 450.491 4.776 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccc(O)c2)cc1 1413532 ZWOZHZJBBFHULO-VWLOTQADSA-N 468.509 4.703 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccc(F)cc1)C(=O)[C@@]2(NC(=O)c1ccccc1)C(F)(F)F 2395027 NJZZUQNNQHZYRT-XMMPIXPASA-N 474.454 4.542 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)ccc1OCC 8437442 CTLWABSVANBABX-HXUWFJFHSA-N 468.347 4.979 30 40 JJEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Br)c1OCC(=O)O 9197560 XJHLDYLSSJHCLP-GZIVZEMBSA-N 476.154 4.742 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(OCC)c(OC)c1 9295809 KDCCEXFJAZJCMQ-HXUWFJFHSA-N 498.373 4.988 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 9374501 HKLXYZIPVZNAGZ-VOIUYBSRSA-N 470.481 4.697 30 40 JJEB O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCCS/C1=N\c1ccccc1 9545167 YTMHKNDLCAQMMA-RQZHXJHFSA-N 454.555 4.712 30 40 JJEB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3sc4c(c3C#N)CCCC4)cc2)cc1 9671589 WOLTVFGTIQBCIK-UHFFFAOYSA-N 495.626 4.650 30 40 JJEB N#Cc1ccsc1NC(=O)COC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1 13147535 GFMIRTXPCUGXQD-CMDGGOBGSA-N 474.567 4.788 30 40 JJEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3sc4c(c3C(=O)OCC)CCCC4)c2C)C(O)=NC1=S 16994898 WLMOLZKZPBJXAJ-AQTBWJFISA-N 497.642 4.864 30 40 JJEB COc1ccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 33780325 JWSPZYQMZIIIMY-UHFFFAOYSA-N 473.525 4.841 30 40 JJEB Cc1c(-c2ccccc2)oc2c(-c3nc(C#N)c(NCCCn4ccnc4)o3)cccc2c1=O 36358040 ZHFVGWMHSRRBQR-UHFFFAOYSA-N 451.486 4.994 30 40 JJEB COc1ccc(NC2=C/C(=N/S(=O)(=O)c3cc(C)c(C)cc3C)c3ccccc3C2=O)cc1 100822204 IHSPBHJORXGOQB-NFFVHWSESA-N 460.555 4.991 30 40 JJEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CC(=O)O)C(=O)O)C2=O)cc1 101014841 YKILIQBGTYHWNK-NAVNFMRLSA-N 465.593 4.555 30 40 JJEB C=CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OC 408565551 CJJBIGFLKLNYBP-HXUWFJFHSA-N 490.969 4.921 30 40 JJEB C#CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O 408899361 OTFGWYRFIHYVMI-ZHZULCJRSA-N 489.325 4.589 30 40 JJEB C=CCOc1cccc(/C=C2\C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)c1 408935123 GUWUGQKFMBKRNF-XNTDXEJSSA-N 450.800 4.590 30 40 JJEB COC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409294503 ATHYNXXSBVCXDW-MRXNPFEDSA-N 495.457 4.905 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409355857 DYKGHWVQMRQFAN-OAQYLSRUSA-N 484.025 4.975 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 3271903 PEFVCASRTRFPSB-UHFFFAOYSA-N 472.998 4.998 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3cccc(Cl)c3)ccc2O1 9331807 LOGURDIKTHQRQL-HXPMCKFVSA-N 452.919 4.903 30 40 JJEB CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccncc1 9643973 OWOCCIJATUBLHK-CQSZACIVSA-N 452.609 4.681 30 40 JJEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1cccc([N+](=O)[O-])c1 12622578 KVVPVFYPTRBQMQ-LPYMAVHISA-N 489.897 4.793 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2noc(-c3ccsc3)n2)c1 12803759 QRERGMPUSIWCDZ-UHFFFAOYSA-N 481.555 4.536 30 40 JJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Br)cc1 13646663 NCXKYARLIVZISH-NRFANRHFSA-N 483.362 4.725 30 40 JJEB O=C(O)c1cccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)c1 13898584 BCZSMCGPVWKLCI-SLMZUGIISA-N 467.510 4.727 30 40 JJEB COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1ccccc1C#N 15228780 AMCBJIMKEFVVHG-LSCVHKIXSA-N 459.321 4.574 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc(OC)c2OC)cc1C 17122416 LOWDXGUNRZJSHF-XMMPIXPASA-N 497.588 4.806 30 40 JJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)n1nc(SCc3cccnc3)nc1N2 18200021 GEVIVEOXHYOACX-FDDCHVKYSA-N 455.543 4.974 30 40 JJEB CC(C)(C)c1ccc(C(=O)N2CCN(C/C(O)=N/c3nnc(-c4ccccc4)s3)CC2)cc1 21704394 MLXNXXHUNPCTSB-UHFFFAOYSA-N 463.607 4.549 30 40 JJEB N#C[C@H](C(=O)CN1CCN(Cc2ccccc2)CC1)c1nc(-c2ccc(Br)cc2)cs1 22035825 CHYPAKRYZAXBFR-OAQYLSRUSA-N 495.446 4.567 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccco1 33438421 HUJVTYNZPVOZOU-UHFFFAOYSA-N 453.749 4.871 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C2/C[C@H](c3ccccc3)Oc3ccccc32)c([N+](=O)[O-])c1 34745280 VQPNEXXCYXEYOA-YTJFNGROSA-N 494.573 4.965 30 40 JJEB C=CCN1CC(Oc2ccc(OC)cc2)=NC(SCC(=O)Nc2cccc(Cl)c2Cl)=N1 62750974 CEZZHUXDOYAIEX-UHFFFAOYSA-N 479.389 4.924 30 40 JJEB COc1ccc(/C=N/N=C2/S/C(=C/c3ccc(OC)cc3)C(=O)N2c2ccc(O)cc2)cc1 83294321 LLLJNJLLZMJIGO-SZVVGYTGSA-N 459.527 4.920 30 40 JJEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(F)cc1 102169005 OJAWETIVEKGKGR-NXLSWJSLSA-N 468.569 4.542 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 102485678 NMMNYFZJGUVAEI-NXLSWJSLSA-N 458.514 4.501 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1 102533851 SALWAXGMNGMGTO-NXLSWJSLSA-N 459.498 4.556 30 40 JJEB O=S(=O)(NCc1ccc(/C=N/c2cccc(Cl)c2)o1)c1ccc(Br)cc1 408782768 JJZAYIWWVQLIDC-SRZZPIQSSA-N 453.745 4.925 30 40 JJEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)O)c(Br)c2)S1 408857573 KYYCUTCFKQRKHZ-APSNUPSMSA-N 481.755 4.766 30 40 JJEB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O 409107946 YRJDPRXHPLRGQQ-SSDVNMTOSA-N 459.527 4.549 30 40 JJEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(OCC(=O)O)c(Br)c2)S1 409233878 UIGUEYDWQWXJEN-LZYBPNLTSA-N 481.755 4.766 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OCC)c1OC 409244586 FXTPYNXNHLVDET-WOJGMQOQSA-N 490.503 4.673 30 40 JJEB CC(=O)Oc1ccc(Cl)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409276372 QGMYSAPFBDNQPZ-UHFFFAOYSA-N 462.731 4.743 30 40 JJEB CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1OC(C)C 409287596 XAPYFIJWZOBNGV-UHFFFAOYSA-N 458.356 4.790 30 40 JJEB CCOc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531192234 OWGHWFVJISXBID-CFRMEGHHSA-N 458.356 4.746 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(O)cc2)cc1OC 870736 AEEOZNGYJGDXJS-CCLHPLFOSA-N 491.584 4.970 30 40 JJEB Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12 2381558 FICBYSOSQNUQEA-WKULSOCRSA-N 451.534 4.593 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)nc2ccc(Cl)cc2c1=O 3446442 LNIXVWJJMZHBNU-JTQLQIEISA-N 453.873 4.773 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccccc1F 4761991 UCECTPQPSJGOAW-YCASGBEESA-N 469.553 4.705 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1OCC 8384140 KYKFXZNIDPOELB-FQEVSTJZSA-N 483.521 4.566 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2cc(F)cc(F)c2)cc1 9189972 NQGMUMBFFCSXPK-FKIZINRSSA-N 476.405 4.999 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 9373840 VCBAAEAQXCWAGE-LJQANCHMSA-N 469.291 4.537 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 9424060 GFFMRZOELPOCND-DWXRJYCRSA-N 484.552 4.972 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OC(C)C)cc2)cc1 20219536 KPMHUXVLCIEREN-VWLOTQADSA-N 480.605 4.793 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 20230802 IYLCMLUWGWYPNE-RUZDIDTESA-N 462.590 4.905 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Cl)c1 20328908 BVTUIGDQNZQGIN-XDHUDOTRSA-N 483.008 4.974 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Cl)c1 20328912 BVTUIGDQNZQGIN-BXKMTCNYSA-N 483.008 4.974 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccc2[N+](=O)[O-])cc1 35147523 YOQCHUXYTASYBE-VWLOTQADSA-N 497.507 4.906 30 40 JJEB COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(=O)Oc1ccccc1 100813928 UGACDSBYXCOCPM-WPWMEQJKSA-N 457.486 4.821 30 40 JJEB CN1/C(=C2\S/C(=N/S(=O)(=O)c3ccccc3)N(Cc3ccccc3)C2=O)Sc2ccccc21 100973372 RWSPWARZYBROAE-PSBCSISTSA-N 493.635 4.918 30 40 JJEB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1cccc2ccccc12 106340739 GXIZBLKOFGGQGM-ICDZXHCJSA-N 480.520 4.837 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc(OC)c1OC 409347294 NWVKZBCDVSRGRD-BKUYFWCQSA-N 466.559 4.724 30 40 JJEB C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409362019 RQNVQVQQGGUBKW-SJORKVTESA-N 484.025 4.578 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1cccc(F)c1 409403184 HBIWCFXHFTVFJC-KLDKWKSESA-N 468.912 4.598 30 40 JJEB COc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531202020 OWBNOCZJLYWLCK-RMORIDSASA-N 493.745 4.909 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(F)cc1 1460858 MUWPSNOHIWEFDT-XFEVJDRUSA-N 469.553 4.705 30 40 JJEB CCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 4065207 AKWPVUAJACVOBV-FQRUVTKNSA-N 461.558 4.637 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc(F)cc1 8920381 QRZOCEKVXBZYCS-AYWGPLOBSA-N 450.510 4.726 30 40 JJEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 9067839 VJOGIKYJKRUROU-INIZCTEOSA-N 486.303 4.597 30 40 JJEB CCN1C(=O)C[C@H](C(=O)Nc2cccc(C)c2)S/C1=N\c1ccc(I)cc1 9428366 BHPGCRNHJPFERP-HLGQQVFSSA-N 493.370 4.580 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc2ccccc12 26842368 PIFDZMHBXLXJFU-SANMLTNESA-N 486.568 4.531 30 40 JJEB C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1CC=C 59135569 LHPOUKDYIOCWMY-LDADJPATSA-N 483.293 4.835 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)nc1C 102800086 FZRWOHGFIHHHOX-SELCWUDQSA-N 482.945 4.908 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102883148 NDSBMUPGQDQVRK-SBXHHDGASA-N 458.514 4.501 30 40 JJEB C=CCOC(=O)[C@H]1[C@H]2NC(=S)N(c3ccc(C)cc3)[C@@]1(C)Oc1ccc(Br)cc12 106549229 QYBRHRLQABTDOF-DXIQSLLYSA-N 473.392 4.647 30 40 JJEB COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)(C)OC)cc1OC 113108578 CQXGCEUXNGCJOM-NDEPHWFRSA-N 484.637 4.862 30 40 JJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C1=O 409174932 VWPYWFXQVDLWKP-YDZHTSKRSA-N 487.512 4.951 30 40 JJEB C[C@H](Oc1cc(N(C)C)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O)C(=O)O 409285951 VENMNIIQYUGXFJ-KRWDZBQOSA-N 496.523 4.610 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(Cl)c1 409322558 LXBPEZMLWXVAHT-UHFFFAOYSA-N 476.758 4.963 30 40 JJEB C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(Br)c1 2069361 HMABMNHUCKSJNP-FQEVSTJZSA-N 460.368 4.791 30 40 JJEB COc1ccccc1[C@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2 6077265 DGTIXHCMUSFQSI-NSYGIPOTSA-N 455.514 4.684 30 40 JJEB COC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1C/C=N\OCc1ccc(Cl)cc1Cl 8762279 JTHQKVFFRJNFLO-KALUYTGESA-N 489.311 4.731 30 40 JJEB Cc1ccc(SC2=C/C(=N\S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3C2=O)cc1 9030568 FBVDPRZVNDKCDG-DARPEHSRSA-N 464.524 4.954 30 40 JJEB CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)ccc1O 9354208 MODTUWUZOMIRRN-QUGAMOGWSA-N 485.536 4.893 30 40 JJEB N#CCCn1c2ccc(I)cc2c2cc(I)ccc21 9444131 LGHRNUMJBSKOIB-UHFFFAOYSA-N 472.067 4.917 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(CCC)c2C)nnc1[C@@H]1COc2ccccc2O1 9645672 VCYUWNCCLZTTHN-QFIPXVFZSA-N 452.580 4.780 30 40 JJEB C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)/C=C/c4ccc(OCC)c(OC)c4)n3)cc21 11971419 QGZSOEDSEHMUQQ-YRNVUSSQSA-N 491.569 4.781 30 40 JJEB COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2C(F)(F)F)cc(OC)c1OC 13568618 XUGONZBFCWQZJV-XJKSGUPXSA-N 475.463 4.736 30 40 JJEB CN(C)c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1Br 59418349 LIENVUPTIBMKQJ-PCLIKHOPSA-N 495.429 4.880 30 40 JJEB O=C(OC(C(F)(F)F)C(F)(F)F)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc1 95537677 UHIXUMRTPXHFPS-UHFFFAOYSA-N 466.174 4.987 30 40 JJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2cccc(Br)c2)no1 100446416 GYNDHPGPYNWCCD-GHNGSUTGSA-N 457.255 4.511 30 40 JJEB CO[C@H]1C[C@H]2/C=C(C)/C=C\C=C\C(=O)N[C@@H](c3ccccc3)C/C=C\CC[C@@H](O)CC(=O)C2=C1O 104223283 PLQKHNPZPRTISL-UHFMZYPUSA-N 477.601 4.810 30 40 JJEB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1cccc2ccccc12 106340744 GXIZBLKOFGGQGM-QLBJFCOMSA-N 480.520 4.837 30 40 JJEB COc1cc(/C=N/c2c(-c3ccc(O)c(OC)c3)nc3ccc(Br)cn23)ccc1O 408720813 DONZSXUNZRJENT-BHGWPJFGSA-N 468.307 4.943 30 40 JJEB C#CCOc1c(Br)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OCC 409048917 XSCDFOTZUCIZIA-GYRAYZOKSA-N 465.163 4.574 30 40 JJEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1ccc(N2CCOCC2)c(F)c1 409144708 PLVDPFRAESLTJC-BOPFTXTBSA-N 452.338 4.861 30 40 JJEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1OC 409358871 HHYOUBULMUOZJC-UHFFFAOYSA-N 454.621 4.945 30 40 JJEB O=C(Nc1ccccc1F)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2F)S1 2228920 AKGCILHCZKLOIA-DCBAJMHUSA-N 495.507 4.854 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc(O)c3)ccc2O1 9313101 WFPOJSMOTTYAQH-NSYGIPOTSA-N 455.510 4.537 30 40 JJEB biogenic O=C1CCCC2=C1[C@H](c1cc(F)cc(F)c1)n1nc(SCc3ccc([N+](=O)[O-])cc3)nc1N2 9427121 OADCIJJGVFOCCH-FQEVSTJZSA-N 469.473 4.779 30 40 JJEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1C 10211609 XDIVFPUZCHNTOQ-UHFFFAOYSA-N 490.610 4.987 30 40 JJEB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1cc(Cl)ccc1C#N)CC2 12999887 MXBVZXRXCFYPEG-AREMUKBSSA-N 461.949 4.815 30 40 JJEB CCCCc1nc(N2CCN(C(=S)Nc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 20814125 FQGRIVSDGJHZNS-UHFFFAOYSA-N 463.651 4.666 30 40 JJEB CCCCCCCCn1c(=N)c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc21 101158210 ODQWKFZPOYAHRQ-UHFFFAOYSA-N 475.568 4.558 30 40 JJEB CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccccc1 409130309 LFTYUDPTDYPXKI-JVQGUPLVSA-N 453.498 4.605 30 40 JJEB CC[C@@H](C)Oc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409299935 WDIHRPMGNZODML-CYBMUJFWSA-N 474.355 4.544 30 40 JJEB CCOc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531231380 FSZSQTSTBPACFG-FIKYGGOLSA-N 458.356 4.962 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 673686 AEGDLMYWNAFJCK-VWLOTQADSA-N 465.521 4.944 30 40 JJEB COc1ccccc1NC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2 3243937 VLTCYDVUSWNXTE-JVWAILMASA-N 485.569 4.640 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccco2)cc1 8893216 ZVULZLKUTVYCPK-IBGZPJMESA-N 494.525 4.569 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(OC)cc1 9462177 ADZKWBCBFNUCGY-SANMLTNESA-N 487.552 4.807 30 40 JJEB C=CCOc1ccc(Br)c([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OCC)c1 13915719 YXMVFVQKOIQNNX-HXUWFJFHSA-N 473.392 4.507 30 40 JJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 14133332 VJMGWQNUEYQDLM-UHFFFAOYSA-N 473.942 4.644 30 40 JJEB C=C(C)C(=O)OC[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95681795 QJNMSQFOKUQZBA-ZCFIWIBFSA-N 462.202 4.596 30 40 JJEB COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2cc(Cl)ccc2C)C(=O)N1C 101650492 IDXJIONVYIXOMM-OVJLLXBISA-N 452.363 4.901 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 102861728 NHGZKEIROAQUQU-WOOAAIBNSA-N 499.932 4.956 30 40 JJEB COc1ccccc1NS(=O)(=O)c1cc(N/C(C)=C/C(=O)C(F)(F)F)ccc1N1CCCCC1 102892698 KOGXKVBJUGBZSK-JQIJEIRASA-N 497.539 4.933 30 40 JJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)ccc1O 103998428 CFBCXNWQPIYRQQ-JVJOXMINSA-N 499.563 4.779 30 40 JJEB CCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)cc2)S/C1=N/c1ccc(N2CCCCC2)cc1 408930576 YYYKUSJFTDSGIE-MGIMXWHHSA-N 479.602 4.853 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409086068 YDPNKVOAZNDWIR-SXDZPBSTSA-N 497.378 4.968 30 40 JJEB N#Cc1ccccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)o1 409245219 PFKZQEIMJKYMHP-WOJGMQOQSA-N 467.428 4.668 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2OC)o1 409286424 PZTLLBLXCMVGLQ-UHFFFAOYSA-N 497.305 4.780 30 40 JJEB O=C(COc1ccc(/C=N/c2cccc3ccccc23)cc1Br)N1CCOCC1 409387245 OUNIENXVLUHODK-MFKUBSTISA-N 453.336 4.591 30 40 JJEB CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 714598 ZPKAXNDUBVUFAF-QFIPXVFZSA-N 464.537 4.815 30 40 JJEB COc1cc(C)c(/C=C/C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c(C)c1C 1280392 HIZIDNYOIHJUDB-HYGBKTPJSA-N 452.571 4.704 30 40 JJEB biogenic CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C(=O)[C@]2(NC(=O)c1ccccc1F)C(F)(F)F 2195625 YQLNWAGRLAXQAE-VWLOTQADSA-N 488.481 4.585 30 40 JJEB COc1ccc(C)cc1-n1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2sc(C)c(C)c2c1=O 2625920 PYVYXVMPZSGMEI-XMMPIXPASA-N 484.647 4.528 30 40 JJEB CCOC(=O)[C@@](NC(=O)c1cccc(F)c1)(Nc1ccccc1C(F)(F)F)C(F)(F)F 3103123 XDRCSVWLKPJLLY-KRWDZBQOSA-N 452.326 4.508 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 6196438 ZRBCJVFBJNSUPM-AFMDSPMNSA-N 477.557 4.637 30 40 JJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 8440818 JGIPVBKTYNVJDE-FYYLOGMGSA-N 453.510 4.762 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC 8902315 PWRLEFJARBLNFL-LJQANCHMSA-N 468.506 4.699 30 40 JJEB C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3nnc(C(F)(F)F)s3)nc21 9409400 HVXHRPCHNYJANU-LBPRGKRZSA-N 479.513 4.545 30 40 JJEB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)C(=O)Nc1cccc(C#N)c1 9669503 VOISKEZMBDDSNB-HNNXBMFYSA-N 460.950 4.974 30 40 JJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 13566882 WDZSRPYVWKWDJX-IDICYNCBSA-N 477.464 4.550 30 40 JJEB C#Cc1cccc(NC(=O)CCC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)c1 14240267 AWVUQHWCFUCIHC-AREMUKBSSA-N 451.526 4.773 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OCC)c(OC)c2)cc1 17044982 BLHDCBGYGHBCIM-VWLOTQADSA-N 488.540 4.666 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)cc1 20329683 QDKIGVUCBLLYAY-NIYFSFCBSA-N 492.616 4.719 30 40 JJEB C=CCN(Cc1cccs1)C(=O)c1ccc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 21930436 UBAJUXPLHBRHLW-UHFFFAOYSA-N 471.560 4.594 30 40 JJEB CCN1C(=O)/C(=C/c2cc(OC)c(O)cc2Br)S/C1=N/c1ccc(OC)cc1 97466954 ZQTYVTBNDTWCHB-RGCUZMLDSA-N 463.353 4.796 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 102863152 SUDWOICXUZMUTQ-GHNGSUTGSA-N 464.743 4.561 30 40 JJEB CCOC(=O)c1c(/N=C/c2ccc(OCC(=O)OC(C)C)c(OC)c2)sc2c1CCCC2 408601494 KGPWCHVEOWCNSN-DHRITJCHSA-N 459.564 4.893 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 408702715 PCMCOCAXIPIEKO-HXUWFJFHSA-N 458.352 4.843 30 40 JJEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1ccc(Cl)c(Cl)c1 408742731 SJUAXQDVTMWYEW-CGYLCNSDSA-N 471.163 4.522 30 40 JJEB COCCN1C(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1 408932433 XALNMOTUXAKYBU-WMOWQXFYSA-N 478.530 4.645 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3cccc(F)c3)cc2Br)C1=O 409046089 IQQKQTFQOUEBEY-VXLYETTFSA-N 476.323 4.845 30 40 JJEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccccc1[N+](=O)[O-] 409324127 SHHOFWDSHHTGKR-UHFFFAOYSA-N 455.312 4.997 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O 1531296556 GZGULCSWPKHFGD-VQGIZBIESA-N 479.718 4.822 30 40 JJEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)cc(Br)c1OCc1ccccc1 936859 PYYFFOWBVSDRFE-NRFANRHFSA-N 481.350 4.650 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(Cl)cc1 1460862 OPWQPYNFLDJXTE-FSJXIACGSA-N 471.981 4.829 30 40 JJEB Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccc(N(C)C)cc3)c3nc4ccccc4nc23)c1 2198504 HGYDSKZJZFZAFA-MUFRIFMGSA-N 498.612 4.565 30 40 JJEB COc1ccc2c(CCN/C(=N/C(=O)Nc3ccc(F)cc3)Nc3nc(C)cc(C)n3)c[nH]c2c1 8758550 VQEVFIMWNBANCG-UHFFFAOYSA-N 475.528 4.555 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC 8846063 YEEBHWQFHUFLBR-RUZDIDTESA-N 468.509 4.897 30 40 JJEB CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 9275069 BQCNDKIQNHQEDO-MOBKVPTQSA-N 456.970 4.501 30 40 JJEB CCOC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)C(C)(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1 9312612 HCYYIRCJIHTTLP-RNLGNXJRSA-N 473.529 4.651 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3cccc(Cl)c3)ccc2O1 9374804 LOGURDIKTHQRQL-BUXKBTBVSA-N 452.919 4.903 30 40 JJEB C/C(=N\OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)c1nc2ccccc2n1C(F)F 9378321 VGXAGVFOXFOOCG-ZUHCMSBOSA-N 457.506 4.869 30 40 JJEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1 9662100 CCZBQVFCTRKCNI-UHFFFAOYSA-N 474.477 4.584 30 40 JJEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)NCCc1ccccc1 9846356 BRBKBDCVOQUBRC-DXWCKFLSSA-N 471.626 5.000 30 40 JJEB CCOC(=O)N1CCc2c(sc(/N=C/c3cccnc3)c2C(=O)Nc2ccc(OC)cc2)C1 9907677 DOWFYZDSEKCHAI-VULFUBBASA-N 464.547 4.669 30 40 JJEB Clc1ccc(COc2ccccc2/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 12345740 WGUNHPACGUELMA-WPWMEQJKSA-N 478.000 4.750 30 40 JJEB C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 13619158 AHVKCAGDQPGHOF-WHSLLNHNSA-N 454.983 4.804 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccco3)c2c1 15920440 RIOLPLMINKXUSA-HSZRJFAPSA-N 460.461 4.730 30 40 JJEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1cc([N+](=O)[O-])cc(Br)c1O 16449137 FXMDSAFVHCXIJG-AWNIVKPZSA-N 454.689 4.608 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c(C)c1 20029642 PRXAQIICBQWIJM-DEOSSOPVSA-N 450.579 4.704 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccc(F)cc2)cc1OC 22746233 ZHMWYHGUKLIZHR-SZNDQCEHSA-N 488.441 4.869 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)n(C[C@@H]2CCCO2)c1C 35392630 ATYXCMREPGKDCE-HFZDXXHNSA-N 474.630 4.803 30 40 JJEB O=C1/C(=C\c2ccc(C(=O)O)cc2)CN(Cc2ccccc2)C/C1=C/c1ccc(C(=O)O)cc1 97993001 RNHFLNSLFSYBJE-MQDDAKQZSA-N 453.494 4.635 30 40 JJEB COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)cc1 100785731 ZYACAELJFHKENJ-CCEZHUSRSA-N 450.516 4.507 30 40 JJEB CC(C)=N/N=c1\scc(-c2ccc(Cl)cc2)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 100841068 JIMMSSMZQYNIGD-RWEWTDSWSA-N 451.983 4.954 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 101313278 RWDCZUUIMVDBLQ-MRJHHRETSA-N 495.329 4.937 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)c1 101313849 XDGYQKDNUYRBLO-IOUQRVAPSA-N 482.536 4.592 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(OC)c(OC)c1 102720700 IUHZPPRXHGRXEA-NPJIAGGLSA-N 497.588 4.505 30 40 JJEB CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(C)s2)C2=C(C[C@H](c3ccco3)CC2=O)N1 222391575 ZDUZBXYOAWGGAR-SRGWNRLKSA-N 453.560 4.733 30 40 JJEB C=CCc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc(OC)c1OCC(=O)O 408846560 OBBNFVMWAWXBLG-GRSHGNNSSA-N 472.950 4.741 30 40 JJEB COc1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1Br 408929734 NGBJZCRLKRRAFZ-POHHJLCXSA-N 488.407 4.528 30 40 JJEB Cc1nc(S/C(=C\c2cc(Br)ccc2OCc2ccccc2C#N)C(=O)O)n[nH]1 409195880 WXGZHAISXPJKOU-NVMNQCDNSA-N 471.336 4.544 30 40 JJEB Cc1cccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)c2)c1 409263403 KQQBQGVQSXOAOP-UHFFFAOYSA-N 456.542 4.714 30 40 JJEB O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccc(F)cc3)c2ncn1CCc1ccccc1 2395935 ZMXGRLDBKUSYAX-OKCVXOCRSA-N 462.488 4.558 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)cc1C 2480585 NXZVBGLYTXCLMD-AREMUKBSSA-N 483.568 4.799 30 40 JJEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)c1 3333010 KHCDTFZCWHZKMZ-UHFFFAOYSA-N 486.933 4.987 30 40 JJEB O=S(=O)(/N=C(/Nc1ccccc1)c1ccccc1)c1ccc(I)cc1 6250850 TXJHHZKBOLBMJQ-UHFFFAOYSA-N 462.312 4.539 30 40 JJEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1 9359688 KHGAEERFFPOZEO-QGZVFWFLSA-N 477.152 4.976 30 40 JJEB CC(C)(C)[C@H]1CCc2sc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cc2C1 12870768 BHROJAMAWFTGFT-INIZCTEOSA-N 459.637 4.622 30 40 JJEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(OC)c(OC)cc3Cl)C(=O)N2C)cc1 13687983 DAEKLLQADUDRPA-YVQDBNNVSA-N 460.939 4.768 30 40 JJEB O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)o2)cc1 15945800 KHLQYFDWRZQNDC-FIXRXZRXSA-N 488.499 4.871 30 40 JJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(O)cc1 20437603 KBMJHGBDQZTWAJ-AREMUKBSSA-N 486.568 4.501 30 40 JJEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 59176540 LWIIQVQRMOTZAK-UHFFFAOYSA-N 467.551 4.607 30 40 JJEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(CC)C2=O)cc(Br)c1O 72189899 VXFBMIPUCQOIIY-QIHNDPBESA-N 491.363 4.876 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3cccc(F)c3)sc2c1 102498072 GCUQEGUHLNWJFE-LFVOPCPISA-N 450.447 4.663 30 40 JJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)s1 102929667 JESMBRDUQTVVLA-IBOXJLQUSA-N 490.766 4.889 30 40 JJEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 408595095 KMUBYTZKEDDQKZ-UHFFFAOYSA-N 494.617 4.958 30 40 JJEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2cc(C)n(CCOC)c2C)C1=O 409134744 TWEGKOYNTITFDR-QNGOZBTKSA-N 470.591 4.694 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(Oc3nc(Cl)ncc3F)c(OCC)c2)SC1=S 409346450 KQHHYNIYZLLGML-DHDCSXOGSA-N 451.932 4.847 30 40 JJEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1F 409376855 DMCFZNLUZXIDTI-UHFFFAOYSA-N 491.515 4.980 30 40 JJEB Cc1ccc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)cc1 2618282 USXVDTHILOPYKG-UHFFFAOYSA-N 472.545 4.872 30 40 JJEB COc1ccc(-c2nc3ccccc3c(=O)n2/N=C/c2ccccc2Br)cc1OC 3019176 NUYXAEWOHFIEJG-AFUMVMLFSA-N 464.319 4.725 30 40 JJEB Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1 8818051 LMNJJPLBWLLWGY-VWLOTQADSA-N 486.616 4.618 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 8857778 QQGBVLZPJJAITQ-HSZRJFAPSA-N 477.948 4.770 30 40 JJEB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)O[C@H](C)C(=O)N(CCC#N)c1ccccc1 9435605 ZUKZCWSIPFNBEI-KAUXGEHWSA-N 480.927 4.865 30 40 JJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2cnc3sc(C)c(C)c3c2=O)cc1OC 13069169 AMLYLOCYMZFHLF-XODNFHPESA-N 485.569 4.827 30 40 JJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCCOc1ccc(C)cc1 13898399 XDTWNNGWJLFMJL-BUVRLJJBSA-N 466.450 4.724 30 40 JJEB Cc1cc(=O)oc2c3c(ccc12)O/C(=C\c1cc(Br)cc(Br)c1O)C3=O 15218102 KMUQECWYPPWRDI-NSIKDUERSA-N 478.092 4.948 30 40 JJEB CCCOc1c(I)cc(/C=N\Nc2cccc(C(=O)O)c2)cc1OCC 32705950 XNAFYULFMBMQCZ-MTJSOVHGSA-N 468.291 4.623 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(Br)cc1 33374922 GRTIBTJTYXAAAQ-UHFFFAOYSA-N 461.360 4.588 30 40 JJEB CCOc1ccccc1[C@H]1N(Cc2ccccc2)CC(=O)N1/N=C(\C)c1ccc([N+](=O)[O-])cc1 58884162 AMXMMHSUQLQKNS-GUKAZZPRSA-N 458.518 4.761 30 40 JJEB COc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)ccc1OCc1ccccc1C#N 59135845 HCTFNVCFLPDFMY-XDHOZWIPSA-N 487.512 4.957 30 40 JJEB CCN(CC)c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c(O)c1 59514412 DVXKBZYGQXPLKK-NLRVBDNBSA-N 460.586 4.603 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)ccc2OC)cc1 102563146 WXDYJORKHMUADT-IUKMQXEJSA-N 488.540 4.510 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Cl)cc3)ccc2O1 102627827 FFHIEUJJQVUSNH-GHZOWXKBSA-N 452.919 4.746 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccnc1 102706884 LPOHYGWUMYXIDK-ONQGDUAMSA-N 499.611 4.733 30 40 JJEB C=CC(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F 169795900 FVKUYCHJULFNFY-UHFFFAOYSA-N 456.101 4.979 30 40 JJEB CC/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C(=O)N1CC 408931295 JQFPRNJGAQRPMZ-SGFRRPFJSA-N 461.946 4.809 30 40 JJEB COc1cccc(/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)c1O[C@@H](C)C(=O)O 409245438 SXJOUKOIDDYWJV-HQJXUVHRSA-N 489.553 4.746 30 40 JJEB Cc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC#N 409308731 YHICCPRYQPXEGQ-UHFFFAOYSA-N 462.351 4.951 30 40 JJEB CCOc1c(OC)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409316387 XNLNKHBTKZBOJX-AWEZNQCLSA-N 488.382 4.971 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(Cl)cc2)nc1C 724037 ULBYDEVKQMONLC-GOSISDBHSA-N 498.944 4.683 30 40 JJEB O=C(Nc1ccccc1)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1 843575 YVNIQSQLHFVMBN-MCMRFMRISA-N 459.527 4.576 30 40 JJEB C=CCOc1c(I)cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)cc1OC 2082856 OGOAODYIQHTLTN-GZTJUZNOSA-N 475.282 4.518 30 40 JJEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3C)c3nc4ccccc4nc23)cc1C 2406959 CMONAEISKRUCBX-RWPZCVJISA-N 469.570 4.807 30 40 JJEB COc1ccccc1-c1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@H]3c1ccccc1 2430649 RVOUPMLGUQRJDD-OAQYLSRUSA-N 452.514 4.967 30 40 JJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccco3)cc2)c1 8996489 VKSONHFUKHBRIK-RUZDIDTESA-N 474.557 4.697 30 40 JJEB Cc1csc([C@@H](C#N)C(=O)CSc2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)n1 9254093 RCHBVKHCEHMYED-LBPRGKRZSA-N 471.511 4.914 30 40 JJEB CCOC(=O)/C(C)=N/Nc1ccc([C@@](C#N)(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 11692139 RZUFCMJTWZUFTK-CUVDRZIWSA-N 470.485 4.638 30 40 JJEB N#CN/C(=N\c1ccccc1)S[C@H]1CC(=O)N(c2ccc(-c3nc4ccccc4o3)cc2)C1=O 13573479 IGWXIASEACAPHB-NRFANRHFSA-N 467.510 4.618 30 40 JJEB CCCN1C(=O)/C(=C\c2ccc(OCC(=O)OCC)c(OC)c2)S/C1=N\c1ccccc1 17145880 GOUXKWPTANHHMM-LPCFMYKTSA-N 454.548 4.651 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 19898531 WLMOZYYXVZOTEY-XHCCPWGMSA-N 495.572 4.547 30 40 JJEB Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccc(C(C)(C)C)cc4)n(CC(C)C)c3nc12 102919134 WBUOZZPXRVFENG-QLTSDVKISA-N 467.573 4.524 30 40 JJEB NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)/C1=N\Nc1cccc(C(F)(F)F)c1 102949672 FNMFFYWUGYXYMZ-ROTLSHHCSA-N 450.635 4.753 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccc(C)cc2)cc1 408576151 SCGKRWLQHZOVOA-UHFFFAOYSA-N 464.587 4.956 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c(Cl)c1 409299822 VPGPYJYYMNVPMP-UHFFFAOYSA-N 455.139 4.919 30 40 JJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OC 1531333479 TWJDVUFAQABXKZ-FIKYGGOLSA-N 458.356 4.962 30 40 JJEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc23)cc1 8818477 JSCCROWJOBWHLU-WKULSOCRSA-N 480.553 4.671 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OCC 9070974 NAFQCHNHFIMMKH-CJJGVWJISA-N 494.632 4.946 30 40 JJEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)c1C 9360193 JBTPRLISMHXIBH-XMMPIXPASA-N 487.556 4.715 30 40 JJEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9379885 MDUHESIWWKDLIB-JOCHJYFZSA-N 491.887 4.990 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 9424002 PWIIEZYBDHOZMV-AREMUKBSSA-N 485.536 4.678 30 40 JJEB C[C@@](C#N)(NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1)C1CC1 9503313 RJSDSPDTWSGBPR-NRFANRHFSA-N 476.389 4.794 30 40 JJEB C[C@@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1ccc2c(c1)OCCO2 9883511 YUXKVQGTSZAXKL-MRXNPFEDSA-N 460.511 4.665 30 40 JJEB C=CCN1C(=O)[C@@H](Cc2ccc(Br)cc2)S/C1=N/N=C/c1ccc(N(C)C)cc1 11565533 NLAQGABMAHIAPH-WFMVVJRTSA-N 471.424 4.578 30 40 JJEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 14133433 WMYJCFDCUSFNPN-UHFFFAOYSA-N 487.969 4.952 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccc(Br)cc1 21996414 MLLWPNHRUTWTAW-UHFFFAOYSA-N 488.367 4.841 30 40 JJEB CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 33936026 UJOAYURSDMWSAN-KDLAUNOPSA-N 467.562 4.971 30 40 JJEB COc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccc(C(=O)O)o1 35386165 BABHWAXAAHTBRH-MRUKODCESA-N 479.367 4.938 30 40 JJEB COCCN1C(=O)/C(=C/c2ccc(OC)c(I)c2)S/C1=N/c1ccccc1 101634190 VSMFVEOAKLQBDC-YISMEOAQSA-N 494.354 4.550 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 102493980 OIICJZKHDXMTMC-XCSSDTEYSA-N 468.553 4.698 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OCC 102509189 IXGBQIVRHGVFKZ-IUKMQXEJSA-N 480.605 4.556 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 102864347 JSPGYKQKKJDRDI-JBCNATCCSA-N 476.510 4.923 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccnc3)sc2c1 102871956 TUUHDGFUCYALJF-CSVYKXDMSA-N 499.548 4.650 30 40 JJEB COc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)c(Br)c1OC 408753789 QFQUUGKQPYZQAK-VGOFMYFVSA-N 498.742 4.920 30 40 JJEB COc1cc(/C=C2\SC(=Nc3cccc(C)c3)NC2=O)cc(Br)c1OCC#N 408985032 KPFIUWSIZZOBLB-BOPFTXTBSA-N 458.337 4.560 30 40 JJEB COc1cccc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)c1 409068664 HNCCQTRIRGJBFF-UHFFFAOYSA-N 451.563 4.856 30 40 JJEB C=CCN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)C1=O 409095230 HBTCYAPMWXUAAT-VCHYOVAHSA-N 457.420 4.526 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccncc2)c1C 409304466 RADMPTORASWRFJ-UHFFFAOYSA-N 464.367 4.796 30 40 JJEB C=CCOc1ccc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1OC 409327836 WYKVLMYQQQFTEL-UHFFFAOYSA-N 470.367 4.957 30 40 JJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OC)CC(=O)O4)C2=O)c(OC)c1 524730018 RDUSPIGHNWGDBR-PAEMTNLTSA-N 458.466 4.770 30 40 JJEB biogenic CCOC(=O)[C@@H](Cc1ccc(/N=C/c2ccc(Cl)cc2)cc1)N1C(=O)c2ccccc2C1=O 825178 ZTQLGNIFKPMGLG-GRIZMQLISA-N 460.917 4.861 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1OC 9375137 QKECUFQLTFHGGC-CLYVBNDRSA-N 499.563 4.848 30 40 JJEB biogenic COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2ncc(C#N)c(N)n2)cc1 9951624 QNORPXRWUKMFNO-XMMPIXPASA-N 494.580 4.562 30 40 JJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 13845649 VATPSBWHGJSOTP-UHFFFAOYSA-N 460.559 4.936 30 40 JJEB O=C(C[n+]1cc(-c2ccc(Br)cc2)n2c1CCC2)c1ccc(Br)cc1 16976559 GPYMGFWIMVEKMH-UHFFFAOYSA-N 461.177 4.797 30 40 JJEB CC[C@@H](C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 49625222 FWWGAEHCRFPKBR-DOZDWOLESA-N 469.589 4.619 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2ccc(OC)cc2)nc1C 102800223 XRHGYXJMTPCNQW-YDJIHCHBSA-N 492.553 4.572 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc(Cl)cc1 102858775 YESJCFMNDPJMFL-HOGKFDNTSA-N 452.938 4.850 30 40 JJEB CCOc1cc(/C=C2\CCC/C(=C(/O)C(F)(F)F)C2=O)cc(I)c1O 408562826 DRCQVQAUIXRHNT-FAIWILQLSA-N 468.209 4.906 30 40 JJEB COC(=O)c1ccc(/N=C/c2cc(Br)c(I)o2)cc1Cl 408952962 NLHHZYQVEZJJSM-UBKPWBPPSA-N 468.472 4.837 30 40 JJEB Cc1ccc(S(=O)(=O)N/N=C\c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)cc1 408996142 OHJSGFHSZKOGLR-QFEZKATASA-N 452.605 4.527 30 40 JJEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1cccc(Cl)c1 409083940 LWVIZYNYXKJORG-UDWIEESQSA-N 456.951 4.763 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1Cl 409144885 PMGSKFZMABMYFL-QFIPXVFZSA-N 483.948 4.782 30 40 JJEB COc1ccc(-n2cccc2C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1 409301384 CFUYKNXFSJZYIS-UHFFFAOYSA-N 465.351 4.964 30 40 JJEB C=CCc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(O)n2)cc(OC)c1OCc1ccc(Cl)cc1 409329608 GEAXVPNMLOPAQE-JXMROGBWSA-N 469.881 4.936 30 40 JJEB O=C(COc1ccc(/C=N\c2ccc(Cl)cc2Cl)cc1Br)N1CCOCC1 409377358 GXICFMOOJUXQKK-KSEXSDGBSA-N 472.166 4.744 30 40 JJEB CCOC(=O)c1csc(N/N=C(/CC(=O)c2ccc(Br)cc2)C(F)(F)F)n1 8694811 IOKFUKHSRQPVPN-XKZIYDEJSA-N 464.263 4.686 30 40 JJEB COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1 8952274 WKTKYWLCLJOWNZ-WNMDNWPKSA-N 459.571 4.898 30 40 JJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1F 9089447 XXKPOICUAPDULM-QFIPXVFZSA-N 474.960 4.796 30 40 JJEB C=CCn1c(SCC(=O)N2CCC[C@H]2c2cc(OC)ccc2OC)nc2sc(C)c(C)c2c1=O 12754987 UZESIXHFJIPYJF-IBGZPJMESA-N 499.658 4.734 30 40 JJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccs3)cc2)c1 13552517 NWCSXYYMTOVNIO-DEOSSOPVSA-N 476.598 4.775 30 40 JJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCCCC3)nnc1-c1cccnc1 15022754 HIRGPBLXOYNTAI-UHFFFAOYSA-N 497.646 4.764 30 40 JJEB O=C(C[C@@H]1S/C(=N/c2ccccc2)N(CCc2ccccc2)C1=O)NCCc1ccccc1 15466759 XFLCOVFTSFEOMI-ROBQPBDMSA-N 457.599 4.610 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Cl)cc2)cc1 16732515 SODIIVNUCHKYJK-QHCPKHFHSA-N 468.981 4.825 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(Br)s2)cc1OC 18198530 FAQROQZLMLRWPE-ODXCJYRJSA-N 487.379 4.535 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(CC)CC)c1 20233517 CBPHYXUSMDJRCQ-VWLOTQADSA-N 478.589 4.570 30 40 JJEB O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2cccc3ccccc23)c([N+](=O)[O-])c1 25155960 ZNJVAPQDXLLLLM-MFKUBSTISA-N 490.497 4.693 30 40 JJEB C/N=C1/S/C(=C\c2ccc(OCc3cccc(F)c3)c(I)c2)C(=O)N1C 59104848 GNNYJFQHXCPYPS-BQDZKJHTSA-N 482.318 4.541 30 40 JJEB C=CCOc1c(Br)cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC 59484747 PNDCFVHVNBAYOZ-ZVHZXABRSA-N 456.340 4.571 30 40 JJEB CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2 102558549 GRPSTGVYAYQQKG-OHOZJJFFSA-N 481.589 4.574 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc(O)c1 102698077 RQVQFRPKKZGAKM-CJJGVWJISA-N 487.552 4.738 30 40 JJEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102800167 HPVZAZVFNGDWPW-PGVNHDJNSA-N 488.521 4.919 30 40 JJEB C=CCOc1ccc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)cc1Br 137667731 HIAHZDNFSPSXJD-SFRCHEHXSA-N 450.383 4.846 30 40 JJEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1 408530574 MMVFVJVPONKOQL-ZHZULCJRSA-N 470.959 4.999 30 40 JJEB CSc1ccc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)cc1 408748286 BJODTZZCHFMCTI-OQLLNIDSSA-N 452.342 4.905 30 40 JJEB CC(=O)Oc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409305898 OPLKCPGSONFNTC-UHFFFAOYSA-N 476.758 4.917 30 40 JJEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(Br)cc(Br)c3O)C2=O)s1 409336932 QWGUMSZCCCNFLA-UQQIISASSA-N 489.214 4.749 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409347046 NHTHCCAITYGXLV-IBGZPJMESA-N 463.607 4.611 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc(Cl)cc1 409366918 XKZJKOQJUZLJCR-UHFFFAOYSA-N 485.283 4.778 30 40 JJEB CC(C)OC(=O)Cn1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 409407108 ZWOBQIHEFJXZHP-UHFFFAOYSA-N 464.525 4.852 30 40 JJEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(Br)c1 1010088 RETSREZOZMDDQQ-OXJNMPFZSA-N 468.347 4.697 30 40 JJEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 9272953 GGMBCJLEYIQFCH-MJGOQNOKSA-N 476.754 4.860 30 40 JJEB COC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccco1 9379715 TWHDJNHIOXEHMA-OHTANWTRSA-N 458.901 4.867 30 40 JJEB Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Oc3ccccc3)cc2)cc1 32504370 JLWOOTJTYMZFCE-WRBPGETISA-N 492.622 4.631 30 40 JJEB CCCn1c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)nc2cc(Cl)ccc21 48325337 UPAGCHHLLYEBGI-UHFFFAOYSA-N 450.955 4.888 30 40 JJEB COc1cc(C(=O)OCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc(OC)c1OC 68591981 GSXBZRHRPGKPIK-SDNWHVSQSA-N 462.498 4.844 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C 107633598 JWFXBZZVKXYNQE-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Br)c1OC 408894756 FPAZBNOUANTSHB-UHFFFAOYSA-N 460.368 4.900 30 40 JJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3cccc(OC)c3OC)CC(=O)O4)C2=O)cc1 1081801588 VUYYPQSFQIJXGK-PPRFWAEMSA-N 486.476 4.548 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Cl)ccc1OCC#N 1531149825 VXFYZSYSNPMXAS-ROTLSHHCSA-N 473.758 4.894 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(O)c(OC)c1 3640069 YEKKTEVJEIBCAV-GKVSMKOHSA-N 497.975 4.605 30 40 JJEB CCOc1cccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1 4767561 SOENZDAZVKEGQM-WSNNEZGNSA-N 495.616 4.964 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 4788754 SAZLSIQUBWVOIE-CFJRQAHESA-N 481.589 4.574 30 40 JJEB CCOC(=O)c1c(NC(C)=O)sc2c1CCC/C2=N\OC(=O)C12CC3CC(CC(C3)C1)C2 6599658 QYYUREFNKBNYEJ-NLRVBDNBSA-N 458.580 4.683 30 40 JJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9312143 JZVNTGDFVFPEML-CRICUBBOSA-N 483.520 4.575 30 40 JJEB C[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 12898375 NBGQKZGITNJLJF-CYBMUJFWSA-N 493.873 4.628 30 40 JJEB CC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(F)cc1F 12976025 DJPAQKYVQWSOEG-FMBXWJSJSA-N 462.478 4.632 30 40 JJEB CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccc(OC)cc3N2C)C(=O)N1CC 13306182 RHPNZHWGIKEUDF-KZKDCJJISA-N 465.604 4.993 30 40 JJEB N#Cc1c(N)nc(SCC(=O)c2ccc(Br)cc2)c(C#N)c1-c1cccc(F)c1 13756008 MBSBOLSUTZMHFV-UHFFFAOYSA-N 467.323 4.951 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 14133822 IZUNPGRYZCSIMV-NRFANRHFSA-N 484.025 4.975 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 15920325 IZJYKYSGIXBCKJ-DEOSSOPVSA-N 472.497 4.599 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 16713641 ZARKIWULFHTGQY-AREMUKBSSA-N 487.552 4.807 30 40 JJEB CN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)Nc3ccccc3F)c2)C2=C1CCCC2=O 33722606 TVXTUOBNTBKDSD-UHFFFAOYSA-N 474.532 4.886 30 40 JJEB CCCCOC(=O)c1ccc(-c2ccc(/C=C/c3[nH]c(=O)c(C#N)c(COC)c3[N+](=O)[O-])o2)cc1 108282689 DHCHWHSGPFRILD-PKNBQFBNSA-N 477.473 4.688 30 40 JJEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@@H]21 248246196 HCYYIRCJIHTTLP-ANAFOTAVSA-N 473.529 4.651 30 40 JJEB CC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 408729069 COUDPJCTQROFSX-WYWXSHKMSA-N 499.375 4.984 30 40 JJEB C#CCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O 408827135 UQPFZWIKDGYAKC-ZROIWOOFSA-N 483.229 4.691 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1OC 409223584 GIIZSRMXGBXYKJ-VXLYETTFSA-N 476.913 4.728 30 40 JJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(C)(C)C 409353689 PPOIQHAXHGAVGJ-UHFFFAOYSA-N 474.355 4.570 30 40 JJEB COCCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)O)c(Cl)c2)S/C1=N\c1ccccc1 9720577 BPFPCJVDNAJCCN-NNIDOINMSA-N 481.357 4.707 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)nc2sc(CC)cc2c1=O 9988271 NACWHDHYAKCWOQ-KRWDZBQOSA-N 471.648 4.779 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C/c2c[nH]c3ccccc23)c(S(=O)(=O)Nc2ccccc2Cl)c1 12311544 XYZPMTYYTGLYHY-ZMOGYAJESA-N 469.910 4.976 30 40 JJEB O=C(/C=C/Nc1ccc(S(=O)(=O)c2ccc(N/C=C/C(=O)C(F)(F)F)cc2)cc1)C(F)(F)F 12584473 XOTLYGVABVABCV-WGDLNXRISA-N 492.397 4.633 30 40 JJEB COc1cc([C@@H]2C3=C(C[C@@H](c4ccc(Cl)cc4)CC3=O)Nc3nc(C)nn32)cc(OC)c1OC 13575035 XMDPSZVWYVGIRE-IQMFZBJNSA-N 480.952 4.681 30 40 JJEB N#Cc1c(N2C(=O)C[C@H](Sc3cccc(N)c3)C2=O)sc2c1CC[C@H](c1ccccc1)C2 13576149 AJLWJNZKZRCTSI-AOMKIAJQSA-N 459.596 4.899 30 40 JJEB COc1ccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3OC)nc(Nc3ccccc3)n2)cc1 15133381 WNYODOMTPKWCBA-MFKUBSTISA-N 486.492 4.730 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(CC)CC)cc1 20150107 UWRANSRQQDBGFU-XMMPIXPASA-N 462.546 4.752 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@H]1c1ccc(C)cc1 20309951 NJKCNCMIZKQTDM-XMMPIXPASA-N 450.579 4.628 30 40 JJEB COc1cc(/C=C2\Oc3c(ccc(O)c3CN(C)Cc3ccccc3)C2=O)cc(OC)c1OC 20611193 ZELUUNGVTCNOHQ-UUYOSTAYSA-N 461.514 4.666 30 40 JJEB biogenic Cc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCCO4)c3cc(F)ccc3S2(=O)=O)cc1 32984351 QWPXTSNTTZDBBV-UHFFFAOYSA-N 451.475 4.555 30 40 JJEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 58882336 HDZIXRACXWYGKB-UQQQWYQISA-N 482.536 4.890 30 40 JJEB COc1ccc2c(c1)nc1n2[C@@H](CN(Cc2ccc(C#N)cc2)Cc2ccc(C#N)cc2)COC1 96112398 IHOISIROZCVBTG-DEOSSOPVSA-N 463.541 4.562 30 40 JJEB biogenic,in-vitro COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1OC 104006085 RYEZUCOQTXXEAO-FZIYRNTBSA-N 499.563 4.692 30 40 JJEB C=CCN1C(=O)S/C(=C/c2cc(C)n(-c3cccc(I)c3)c2C)C1=O 409070015 MPZYBFHSZADRPF-LICLKQGHSA-N 464.328 4.921 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC)c3cccc(OCC)c23)C1=O 409079625 LJHQTUVXIOXYOM-RGEXLXHISA-N 469.559 4.595 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1 409357805 KCMJRYMORINGNB-AWEZNQCLSA-N 490.416 4.993 30 40 JJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCCO5)CC(=O)O4)C2=O)cc1OC 604406004 XLPSHMXEOIWBLA-HUTJOEHLSA-N 486.476 4.532 30 40 JJEB biogenic COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@H](c3ccc(O)c(OC)c3)CC(=O)O4)C1=O)cn2C 1547138115 IMXVKQPCVHDWRW-XPVFAOKESA-N 497.503 4.958 30 40 JJEB CC(=O)Oc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 781286 CQURKJWCVYWRSY-HOYKHHGWSA-N 465.571 4.987 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Oc2ccccc2OC)ccc1Cl 3281787 WWINIRDLJDMVRK-UHFFFAOYSA-N 457.935 4.949 30 40 JJEB COc1cc(C(=O)Nc2ccc(C#N)cc2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F 3359607 SJWHHYNKJNZHTK-UHFFFAOYSA-N 469.419 4.855 30 40 JJEB CCOc1ccc2nc(NC(=O)CSc3nc4ccc(OC)cc4cc3C#N)sc2c1 6134285 ONCVNTXERAFNHY-UHFFFAOYSA-N 450.545 4.854 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nc(Cc3cccs3)n[nH]2)n(Cc2ccc(F)cc2)c1C 9053910 AMZNGPVHXXEQHQ-UHFFFAOYSA-N 480.594 4.665 30 40 JJEB C[C@H]1CCCC[C@@H]1n1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1-c1cccnc1 12550036 MSVFSALUSCSZGW-UWJYYQICSA-N 471.590 4.617 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1 12618729 BVJYOSPYKBXFBE-UHFFFAOYSA-N 450.564 4.539 30 40 JJEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 14091840 QBQJYZQWORHQKX-UHFFFAOYSA-N 462.497 4.813 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OCC 16734506 BCNJNDMDXHSRLX-DEOSSOPVSA-N 476.504 4.797 30 40 JJEB C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2cccc(Cl)c2C)c1=O 28538639 BTMKMPBIZPOWIM-UHFFFAOYSA-N 458.971 4.839 30 40 JJEB C=CCN1CC(Oc2ccc(Br)cc2)=NC(SCC(=O)Nc2ccccc2CC)=N1 62750971 CZQPEPKWZJHBLG-UHFFFAOYSA-N 487.423 4.933 30 40 JJEB C/C(=N\N=C1/C(=O)Nc2cc(Cl)ccc21)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 100370311 MFXRPTJYGAFHJO-CCVNUDIWSA-N 456.889 4.515 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2cccc(Cl)c2)nc1C 102798432 GGMJYHRCWMBMBX-SELCWUDQSA-N 482.945 4.908 30 40 JJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(F)cc1 102866100 HMWAYOBSKKSKCL-CJJGVWJISA-N 488.559 4.696 30 40 JJEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccccc1I 408550500 HJWNGVNCSLLBAA-ZROIWOOFSA-N 485.144 4.945 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 408751660 BFHPCXCYOKWMFW-ZNHHMURHSA-N 467.352 4.959 30 40 JJEB O=C(NCc1ccccc1)c1c(/N=C\c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)sc2c1CCCC2 408781943 DMASMHYKHVICBV-MXAYSNPKSA-N 480.502 4.830 30 40 JJEB C=CCN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)NC1=S 408901271 CVXMFPUCJKKFQO-GZTJUZNOSA-N 470.381 4.809 30 40 JJEB N#Cc1ccccc1COc1ccc(Br)cc1/C=N\Nc1ccc([N+](=O)[O-])cn1 408908004 AGCRVRGQOHVRDZ-MYKKPKGFSA-N 452.268 4.649 30 40 JJEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OCC 409064904 IYMGNGIUCHZCHT-NBVRZTHBSA-N 466.921 4.698 30 40 JJEB C=CCc1cc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc(OCC)c1OCC 409343581 HLHMDOMDPPYUDJ-QGOAFFKASA-N 474.629 4.820 30 40 JJEB CCOc1cc(/C=N\N2C(=O)CSC2=S)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409345797 MANCXKTWWJUSMM-AQHIEDMUSA-N 485.465 4.999 30 40 JJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(I)cc1 3094395 YECATZMABBKWPP-IBGZPJMESA-N 465.331 4.602 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(CC)c3cccc4ccccc34)nnc12 3294959 ASNQZYJUXNPKRC-UHFFFAOYSA-N 469.570 4.529 30 40 JJEB COc1ccc(N(CC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)Cc2ccccc2)cc1 8728034 VLTGVWJLUIETEP-VWLOTQADSA-N 472.589 4.810 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccn1)[C@H]2[C@H]1CC=CCC1 9483104 IJYMGSNQNFMACU-MMTVBGGISA-N 470.617 4.998 30 40 JJEB COc1ccccc1CN(CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1)Cc1cccs1 12679592 WYYTWEBLJIZSSE-JOCHJYFZSA-N 492.645 4.867 30 40 JJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC 13148873 SWIYIXIQYNNKOI-DHZHZOJOSA-N 481.508 4.784 30 40 JJEB COC(=O)c1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)cc1 15220921 KZNIEQWOTOBYLS-MJHSOURCSA-N 461.949 4.894 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 19898537 HSJHNHNJVAPOEW-DWXRJYCRSA-N 497.613 4.707 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(O)cc3)c2c1 35165158 NHXFLYMPAOKFHI-VWLOTQADSA-N 486.499 4.842 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)cc1 101101288 QLUCUNLTYUHSKA-JBCNATCCSA-N 463.331 4.774 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C)cc2)cc1 102700690 DVISRBSGNBCDQP-YDJIHCHBSA-N 492.553 4.572 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccnc3)sc2c1 102871965 TUUHDGFUCYALJF-DZSUXXLQSA-N 499.548 4.650 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1 102893586 UQLXSRDIONKNNJ-UUALVTFQSA-N 499.563 4.911 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(F)cc1 104226528 PXIFRXRQNAUQPE-ZHHPLPSFSA-N 455.526 4.627 30 40 JJEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(C)c(C)c2)S1(=O)=O 224572816 HSHWTDOAQZQUBJ-UHFFFAOYSA-N 488.609 4.594 30 40 JJEB C=CCc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(OCC)c1OC 409070493 YMVTUFWBQQKTEE-UHFFFAOYSA-N 479.573 4.711 30 40 JJEB C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OC)c1OCc1ccc(Br)cc1 409229873 VPYBUFZNCOXKOQ-XDHOZWIPSA-N 471.351 4.678 30 40 JJEB CCOc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409301444 FSZSQTSTBPACFG-CQSZACIVSA-N 458.356 4.962 30 40 JJEB C#CCn1c(C)c(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)c2ccccc21 409322794 XVRRTVGFRUAFGF-UHFFFAOYSA-N 461.363 4.890 30 40 JJEB Cc1cccc(COc2ccc(Br)cc2C=Nn2c(O)nc3ccccc3c2=O)c1 409363316 VVYFZQXWKSQDNV-UHFFFAOYSA-N 464.319 4.634 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC#N 1531263076 KEWPOPQTJSPDDK-IXORVSQSSA-N 482.382 4.523 30 40 JJEB C=CCSc1nnc2n1-c1nnc(SCC=C)n1-c1sc3c(c1-2)C[C@@](C)(CC)OC3 2357652 CLPLPRCMXCQSHF-HXUWFJFHSA-N 458.638 4.688 30 40 JJEB COc1ccc(N2C(=O)C(=O)/C(=C(O)\C=C\c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 9370850 MTCCUUIYGMWONI-QSRZORIUSA-N 457.482 4.592 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(Cl)cc3)ccc2O1 9436471 SFWGUKDYFLPPPV-HJPURHCSSA-N 477.948 4.529 30 40 JJEB COc1ccc(-c2oc(NC(=O)[C@H](C)NC(=O)c3ccco3)c(C#N)c2-c2ccc(OC)cc2)cc1 9640034 BGQKOXMIBIMJQX-INIZCTEOSA-N 485.496 4.852 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OCC)c1OC 12411405 NMHZUHLXTAGVAQ-KGENOOAVSA-N 466.559 4.806 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccco2)c1 15920309 HGDFXAFHTAOWEQ-XMMPIXPASA-N 472.497 4.599 30 40 JJEB Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2NCCCN2CCOCC2)cc1 20477265 BGLAKGZUOQXVDX-UHFFFAOYSA-N 453.590 4.701 30 40 JJEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)ccc1O 32655181 QEHBLUMPJOVLTJ-NRFANRHFSA-N 489.597 4.977 30 40 JJEB N#C[C@@H](C(=O)CN1CCN(c2ccccc2)CC1)c1nc(C23CC4CC(CC(C4)C2)C3)cs1 35973904 YLHKKGKYJYULAN-GZMUKRDFSA-N 460.647 4.609 30 40 JJEB CCCCCCCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(F)cc2)cc1 95547157 CWKRUSSNHSZHAM-UHFFFAOYSA-N 487.579 4.995 30 40 JJEB Cc1c(/C=N/c2ncc(Br)cc2Br)c(=O)n2c([nH]c3ccccc32)c1C#N 100312042 TYEFEACFCXDLRE-PGGKNCGUSA-N 485.139 4.632 30 40 JJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102504588 FGSJQYWTMMKIRH-YDJIHCHBSA-N 491.481 4.823 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccccc3F)ccc2O1 102543122 ANJPYHLEOFUADH-MWCANZRFSA-N 457.501 4.814 30 40 JJEB Cc1ccc(CSc2nnc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccco3)s2)cc1 102552055 QGEBMEAMHPULCT-SELCWUDQSA-N 479.539 4.951 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 102803551 NTTRVMYARXULDQ-WOOAAIBNSA-N 470.312 4.808 30 40 JJEB COC(=O)COc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1 408759226 ABLXAYUAJXHBGR-YVLHZVERSA-N 475.364 4.509 30 40 JJEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC 409294244 AQEAJPMFYPRUIX-UHFFFAOYSA-N 470.441 4.617 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nc2sc(C)c(C)c2c1=O 2337211 PZPWYZOWPYOZFS-UHFFFAOYSA-N 464.012 4.962 30 40 JJEB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C#N)cc4)c3N2)cc1OC 3012475 KBLGOEGKIHKVQN-YLJYHZDGSA-N 471.439 4.685 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(I)cc3)o2)SC1=S 3044183 MBBYOUJZZIGAKX-GDNBJRDFSA-N 453.326 4.938 30 40 JJEB C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc(Cl)c5)o4)c(=O)n3n2)cc1 3651178 WGOOMTFZIPNNQF-STZFKDTASA-N 461.930 4.844 30 40 JJEB CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S/C1=N\c1cccc(OC)c1 8385213 LSISRIBKKQFECL-YIGGXCJMSA-N 451.470 4.694 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(O)c(OC)c2)cc1C 9008572 GAAUDFBBERMASQ-DEOSSOPVSA-N 483.561 4.503 30 40 JJEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccccc2OC)c1 13098829 KZAFFBNQHMPAEJ-UHFFFAOYSA-N 487.961 4.958 30 40 JJEB COc1cc([N+](=O)[O-])ccc1N/N=C1/C(=O)N(c2nc(C(C)(C)C)cs2)N=C1c1ccccc1 13601510 LFNYVQDJYWJKQZ-LHLOQNFPSA-N 478.534 4.576 30 40 JJEB COc1ccc(Nc2nc(N/N=C/c3cccc(F)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 14921160 NSKUDXCMRYCLTI-AFUMVMLFSA-N 474.456 4.861 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc1OC 16753710 JMBROKNREBQSLB-XMMPIXPASA-N 454.482 4.507 30 40 JJEB COC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(OCC(=O)O)cc3)C(=O)N2C2CCCCC2)cc1 100298042 UYZSAGOAQUBKTE-UMDPPSHTSA-N 494.569 4.873 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1 100302389 OWAYPNQIKOPQFI-GIAGLYEUSA-N 467.352 4.959 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)c1 102892580 PHNSCRCAEHEXSD-BFLOGMOSSA-N 484.552 4.816 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Br 408792116 IBKNZEMOXTUFNC-LJQANCHMSA-N 454.320 4.589 30 40 JJEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)S2)c1 408847705 RCXQYCWWPBWXLG-UUYOSTAYSA-N 489.553 4.999 30 40 JJEB O=C[C@@H]1CSc2[nH]c(=O)sc2[C@H]1c1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl 1797088 USYXXXFCGOEYMZ-SJKOYZFVSA-N 462.936 4.630 30 40 JJEB C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12 2370676 LKLSNRNIPCQODG-SSGLAOATSA-N 468.586 4.862 30 40 JJEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(C)s2)c1 8384355 XMNYSDBTSFDAPN-IBGZPJMESA-N 453.520 4.710 30 40 JJEB COc1cc(OC)cc(C(=O)Oc2ccc(/C=N/Nc3nc4ccccc4s3)cc2OC)c1 8693956 YPVDATJEPPDQEI-AFUMVMLFSA-N 463.515 4.987 30 40 JJEB Cc1ccc(S(=O)(=O)Nc2ccc(N/N=C3/SC(=N)N=C3c3ccccc3)cc2)cc1[N+](=O)[O-] 9508615 XMEJLTYNDVNNBB-HHYSGPTDSA-N 494.558 4.600 30 40 JJEB CCOCCCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nc2ccccc2c1=O 10785501 LWSDWCAUCRJRCE-INIZCTEOSA-N 496.658 4.612 30 40 JJEB Cc1ccc(N(CCC#N)C(=O)COc2ccc(Br)cc2Br)cc1 11035502 OUXIQFFCLDRGNB-UHFFFAOYSA-N 452.146 4.846 30 40 JJEB COc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OCC#N 15008994 YWXPZEYPQGGACJ-WOJGMQOQSA-N 459.321 4.597 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccn3)c2c1 15920445 CHHAYUVBXLGYKW-DEOSSOPVSA-N 471.488 4.532 30 40 JJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCCO2 32604114 MZDFWWYDPYFQOB-UHFFFAOYSA-N 486.981 4.589 30 40 JJEB Cc1cc(/C=N\c2cccc(I)c2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 408854688 BIACQXSBLFBCEB-KSEXSDGBSA-N 488.281 4.846 30 40 JJEB C=CCc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 408928582 CKXDQGMYGOLNJB-JEBQXDLDSA-N 467.547 4.833 30 40 JJEB C=CCc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc(OC)c1O 409065801 NJCAMYYKDMPJKS-UHFFFAOYSA-N 454.482 4.713 30 40 JJEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(OCc2ccccc2)c(I)c1 409098678 OSDFGNJWEWPUKM-WSDLNYQXSA-N 474.258 4.619 30 40 JJEB CCCN1C(=O)[C@@H](Cc2cc(OC)c(OC)c(OC)c2)S/C1=N/c1ccc(OCC)cc1 409148089 YAVLIDAMGCWBHA-JOWZZTKRSA-N 458.580 4.695 30 40 JJEB CCCN1C(=O)[C@H](Cc2cc(OC)c(OC)c(OC)c2)S/C1=N/c1ccc(OCC)cc1 409148097 YAVLIDAMGCWBHA-PWKIUMOWSA-N 458.580 4.695 30 40 JJEB CC(C)OC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409289490 NAXXRYKYGYCSEW-UHFFFAOYSA-N 492.532 4.565 30 40 JJEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)cc1C 2393219 LTKSLVIIMYKXFU-AREMUKBSSA-N 497.624 4.612 30 40 JJEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc(Br)cc1 8818042 GQKALSGMBJTUDY-MRJHHRETSA-N 483.362 4.569 30 40 JJEB Oc1c(Br)cc(/C=N/n2cnnc2SCc2ccccc2)cc1Br 8921760 BJJCDRPXYPCRNV-DNTJNYDQSA-N 468.174 4.683 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2OC)cc1 9160403 SDJYAXXVVASPJS-VWLOTQADSA-N 488.540 4.666 30 40 JJEB COc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccc(Cl)c(Cl)c1 9235183 XGGIZLAVODKECR-HCGXMYGOSA-N 456.127 4.817 30 40 JJEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)c2C#N)C1 13069651 RKQHLRZDMQAXBG-JAUXOLPYSA-N 470.639 4.600 30 40 JJEB Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5)CC4)o3)o2)cc1 33011578 XUWYGZKUBXYXCV-UHFFFAOYSA-N 468.513 4.656 30 40 JJEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1oc2ccccc2c1COc1ccccc1 35388223 PMMDLOXVBQLELY-UHFFFAOYSA-N 489.553 4.735 30 40 JJEB CCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3cc(Cl)cc(Cl)c3)NC)C2=O)cc1 95108934 ZJMNDMQQRDCXIW-QGZVFWFLSA-N 452.363 4.664 30 40 JJEB O=C(NC(OCc1ccccc1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F 95537670 YFYMZKJZQDWXCW-UHFFFAOYSA-N 451.207 4.881 30 40 JJEB CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1 102882798 SSQMDHCJKLABEX-RPUIFAKWSA-N 459.498 4.624 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1Cl 102930678 CORYHCMSNHTIIU-JBCNATCCSA-N 477.388 4.766 30 40 JJEB CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1 408982724 DYXOIVQXSYXSNW-MYYYXRDXSA-N 474.520 4.790 30 40 JJEB COc1c(Br)cc(Br)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409033605 FRUZUUSSMAOCLM-IPBDZQFASA-N 475.984 4.934 30 40 JJEB CCOC(=O)COc1c(Cl)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Br 409100063 PNMGKKCJEWKFKB-HCBMXOAHSA-N 480.668 4.904 30 40 JJEB CCOc1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1OCC 409143481 FIJBEPMAXUDPFL-BCIXYHELSA-N 466.537 4.710 30 40 JJEB CCOc1cc(/C=N/N2C(=O)CSC2=S)cc(Br)c1OCc1ccccc1F 409327036 GXSMUNKHYPVGPV-LSFURLLWSA-N 483.384 4.760 30 40 JJEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCc1ccc(F)cc1 409352137 YVAOQZSAKGNXCH-UHFFFAOYSA-N 473.504 4.830 30 40 JJEB Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C/c1ccco1 2235353 WSFJMFPZQOFPCL-JVWAILMASA-N 452.518 4.969 30 40 JJEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(CC)s2)c1 2431472 NQJBOOAAONGLGS-OAQYLSRUSA-N 459.527 4.830 30 40 JJEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(CC)s2)c1 2663011 AJIIUHCGVVQHBH-UHFFFAOYSA-N 496.536 4.753 30 40 JJEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc3c(c1)OCCO3)O2 2705025 ZUZKGNFXPJPNAO-MYYYXRDXSA-N 480.476 4.713 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)ccc1OCC 8437441 CTLWABSVANBABX-FQEVSTJZSA-N 468.347 4.979 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 9124425 QRZSIYYMOIGMID-NYHFZMIOSA-N 474.538 4.814 30 40 JJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C 9271222 CTYOWWVSPNPKLF-SFHVURJKSA-N 453.451 4.590 30 40 JJEB O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2nc3nonc3nc2Nc2ccc(Br)cc2)c1 12374611 NWEWTVVXYUIUOZ-DNTJNYDQSA-N 489.677 4.527 30 40 JJEB Cc1ccc(S(=O)(=O)/N=C(\Nc2nc(C)cc(C)n2)Nc2ccc(Cl)cc2Cl)cc1 12406453 CCGVADNDMMTQPR-UHFFFAOYSA-N 464.378 4.978 30 40 JJEB N#Cc1c(NC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)sc2c1CCC2 13163613 KQDWIFKZGXHZCL-UHFFFAOYSA-N 457.890 4.554 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccccc1OC 13427556 ZHFZAFDANDUBQJ-XMMPIXPASA-N 467.562 4.653 30 40 JJEB C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCCCCC)c(OC)c4)c(=O)n3n2)cc1 16736624 MPQWGCBRAZSNPP-MOHJPFBDSA-N 491.613 4.898 30 40 JJEB C=CCOc1cccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)c1 26120661 RCMIBZOTJNCBLA-UHFFFAOYSA-N 460.621 4.790 30 40 JJEB C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 26770615 RDAZVJJOLMFPEC-JOCHJYFZSA-N 464.978 4.715 30 40 JJEB Cc1ccc(C(=O)N2CCN(c3oc(-c4ccc(COc5ccccc5)o4)nc3C#N)CC2)cc1 33011544 PQNGQDKPZNQPGK-UHFFFAOYSA-N 468.513 4.656 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](C)NC(=O)c1ccccc1C 33903886 KUKYMSVKIUBOSI-LJQANCHMSA-N 463.607 4.611 30 40 JJEB N#Cc1ccc([C@H]2[C@@H](Oc3ccc(F)cc3Cl)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1 48253297 CXYLDKBIHLTBDO-BJKOFHAPSA-N 493.922 4.579 30 40 JJEB CCOc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1 58884168 DPMDGTKOTQQPIO-KVYREEOHSA-N 458.518 4.761 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1cc2cccc(OC)c2o1 108930321 DPCANEQDHYYJHG-UHFFFAOYSA-N 479.518 4.833 30 40 JJEB C#CCOc1ccc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1I 408753735 HQNXDYAPJFUTKO-UYRXBGFRSA-N 488.350 4.757 30 40 JJEB Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 408812461 OUIPMVYNKDEJSA-DEDYPNTBSA-N 470.554 4.573 30 40 JJEB COc1cc(/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)ccc1OC(=O)c1ccco1 409061065 URPXTIPSAKFEIG-FSJBWODESA-N 464.459 4.985 30 40 JJEB C=CCOc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409280719 KTVLLFZDBUBNMS-UHFFFAOYSA-N 471.311 4.638 30 40 JJEB N#Cc1ccc(Nc2cnc([C@H]3CCCCN3Cc3ccccc3OC3CCCC3)cn2)cn1 585294590 SDZXYABFTFPDHL-RUZDIDTESA-N 454.578 5.535 30 40 JJEB C#CCn1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 1531203767 OVNJXYOZLZBAKQ-WGARJPEWSA-N 461.363 4.927 30 40 JJEB CCCCOc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 4788237 BJKCWLHCIBPGJA-XPEQFSOGSA-N 495.616 4.964 30 40 JJEB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C2=O)cc1 8815775 MEMVGLZHGPFOAA-LPYMAVHISA-N 473.510 4.892 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(CC)CC)c1 9271526 AORSKKPZAJSWCE-HOGKFDNTSA-N 456.608 4.691 30 40 JJEB COCCN1C(=O)/C(=C\c2ccc(OC)c(I)c2)S/C1=N\c1ccccc1 9311528 VSMFVEOAKLQBDC-PVTBXJRFSA-N 494.354 4.550 30 40 JJEB O=c1c2c3c(sc2ncn1/N=C1/C=C(c2ccccc2)[C@](O)(c2ccccc2)C1)CCCC3 12558451 UVYUUYQUOJVPKP-RGUQBTLKSA-N 453.567 4.916 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)cc2)cc1Cl 16733456 RCQDMIXYFMDRBI-QHCPKHFHSA-N 470.997 4.967 30 40 JJEB COc1ccc(Cl)cc1N/C=C1/C(=O)c2sccc2N(Cc2ccccc2)S1(=O)=O 20575621 GFRRMBYPIBLBES-UNOMPAQXSA-N 460.964 4.896 30 40 JJEB Cc1ccc(-n2cc(S(=O)(=O)/N=C/Nc3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 28294489 MAZGSGSCVJCNFG-UHFFFAOYSA-N 461.503 4.585 30 40 JJEB CCCCCCCNCc1cc(OCC)c(OCC(N)=O)c(Br)c1Br 98046253 XWDAAYFBGCCLOH-UHFFFAOYSA-N 480.241 4.534 30 40 JJEB O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 101316831 LJZKLHPSFRBXLX-CFCAOHIFSA-N 494.988 4.931 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 102524140 FROSJZMCLJZVKY-ZHHPLPSFSA-N 478.932 4.764 30 40 JJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 102862204 SFZRVAAZLROVRU-CJJGVWJISA-N 492.616 4.804 30 40 JJEB O=C1NC(=Nc2cccc(C(=O)O)c2)S/C1=C\c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1 408993815 WWGIXHXFYSISSE-WQRHYEAKSA-N 478.511 4.731 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)O)c(Cl)c1 409291318 AUFVBTRDJAAOCV-SECBINFHSA-N 499.148 4.508 30 40 JJEB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1sc(C)c(C)c1C#N 898570 RJVHRMZLNKXLLS-UHFFFAOYSA-N 462.000 4.811 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2sc(C)c(C)c2c1=O 2220609 SCFWUGQSIVUCDO-UHFFFAOYSA-N 464.410 4.754 30 40 JJEB Cc1ccc(N2C(=O)[C@](NC(=O)c3ccccc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2398607 NQKGQEOYQNSFDV-DEOSSOPVSA-N 456.464 4.716 30 40 JJEB CCOC(=O)c1c(NC(=O)/C(=C(/S)Nc2ccc(OC)cc2)[n+]2ccccc2)sc2c1CCC2 3342691 UGNGMIRIXWRJAP-UHFFFAOYSA-O 496.634 4.516 30 40 JJEB N#Cc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1Cl 3457195 BYGYDJCYOHTYKD-UHFFFAOYSA-N 489.944 4.919 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 9354291 XTOBCWPYTYPXTI-NSYGIPOTSA-N 455.510 4.797 30 40 JJEB CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 9374026 ZXAGDKDKVOAOGN-NIYFSFCBSA-N 492.616 4.575 30 40 JJEB O=C(COc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O)OCc1ccccc1 9576168 GYWPXLCOVARSFN-RMORIDSASA-N 478.884 4.945 30 40 JJEB C[C@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)c2C#N)C1 9781696 XUOHMOJQNJOAFK-ULQDDVLXSA-N 471.648 4.663 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 12467822 PRSKJHGISOJUOT-RUZDIDTESA-N 471.557 4.633 30 40 JJEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1 13148576 GLFKHICUNASDQQ-HNNXBMFYSA-N 490.610 4.990 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NCC(=O)Nc2ccc(CC#N)cc2)c1 15324991 IPFNWGYBSFJAOS-UHFFFAOYSA-N 492.601 4.626 30 40 JJEB C=CCNC(=S)N/N=C/c1cccc(OC)c1OCCCOc1ccc(C(C)(C)C)cc1 15945296 NZTQFNNJBPYAOK-OVVQPSECSA-N 455.624 4.825 30 40 JJEB COc1ccc(Oc2ccc(/N=C\[C@H]3C(=O)NC(=S)N(c4ccc(C)cc4)C3=O)cc2)cc1 16292805 ZXSMMYSYMNQZDZ-XPUNOZPZSA-N 459.527 4.562 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OCC)c2)cc1C 16700984 GTJQHMUHVRAFDN-DEOSSOPVSA-N 483.561 4.503 30 40 JJEB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)c2C#N)C1 17246177 XUOHMOJQNJOAFK-BRWVUGGUSA-N 471.648 4.663 30 40 JJEB CC(=O)c1ccc(N/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1 20575938 UCKTVSXJTJRAMX-NDENLUEZSA-N 456.520 4.576 30 40 JJEB O=C1[C@H](C(O)(C(F)(F)Cl)C(F)(F)Cl)CCC[C@H]1C(O)(C(F)(F)Cl)C(F)(F)Cl 73353211 QKONRKQREILPSO-RFZPGFLSSA-N 496.005 4.760 30 40 JJEB Cc1ccc(C)n1-c1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 408744119 YTAYFAHVEBNLMC-ORBAKXMTSA-N 450.951 4.514 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1I 408960324 DVYYFALBDFIJEG-LDADJPATSA-N 492.338 4.756 30 40 JJEB C#CCOc1c(OC)cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409314523 KZKAKTZXCMPLCG-OAHLLOKOSA-N 498.377 4.584 30 40 JJEB CCOc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531242706 TYSGKEWUUWUUSL-ZXCVBSDHSA-N 473.327 4.862 30 40 JJEB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3c(F)cccc3F)=C(C)NC3=C2C(=O)CCC3)c1 689575 SEADWJCSANFQNW-JOCHJYFZSA-N 454.473 4.589 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OCC 8845312 RIVILAPFFMNVQU-HHHXNRCGSA-N 482.540 4.886 30 40 JJEB CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O 8916244 FMCBQPHJUQEPGB-WQRHYEAKSA-N 475.950 4.909 30 40 JJEB C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)s1 9665297 LGCVREFVKSTHKS-UHFFFAOYSA-N 495.051 4.543 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)c(C)c1 9994531 MZGAZXQCSMRKBT-XMMPIXPASA-N 458.489 4.872 30 40 JJEB O=C(OC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1)c1ccc(Br)cc1 12375731 FWSJMDXCKKYZFJ-CLCOLTQESA-N 499.277 4.939 30 40 JJEB Cc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(F)cc3F)C(=O)N2C[C@H]2CCCO2)c(C)c1 15912457 GFVNNKVDKGHHJW-GIJILXCISA-N 473.545 4.721 30 40 JJEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)C(c1ccccc1)c1ccccc1 36476373 RJOSAUVMFRMSOC-UHFFFAOYSA-N 461.587 4.708 30 40 JJEB N#Cc1c(N2C(=O)C[C@H](Sc3ccc(N)cc3)C2=O)sc2c1CC[C@@H](c1ccccc1)C2 103716206 GFQDEZXFVGTVAX-ZHRRBRCNSA-N 459.596 4.899 30 40 JJEB CC1=C/C(=N/S(=O)(=O)c2ccccc2)[C@@H]2CC(C)=C(C)C[C@H]2/C1=N\S(=O)(=O)c1ccccc1 104139111 YMRLSWUTMHOABZ-XTCJNHPGSA-N 482.627 4.969 30 40 JJEB COc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1 107786687 GKCRQPZRAGILGF-MXAYSNPKSA-N 469.881 4.825 30 40 JJEB CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccc(Cl)cc1 409138344 AGUBAPDYDFJFAZ-JOCHJYFZSA-N 483.948 4.782 30 40 JJEB C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(Cc2ccc(OCCC)c(OCC)c2)C1=O 409196356 ZLMLVVWUCBUIAQ-HMMYKYKNSA-N 498.963 4.754 30 40 JJEB CC(=O)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409286848 QXZTXRZQFXCIGT-UHFFFAOYSA-N 468.897 4.813 30 40 JJEB C=CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Br 409302052 CUOQWSWULIKVMV-UHFFFAOYSA-N 491.183 4.931 30 40 JJEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCc1ccc(F)cc1 409406905 RNYDKPSUHCTBKT-OTLGMJNYSA-N 474.532 4.673 30 40 JJEB CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 937291 BEURPPRGFCZHQF-XIKOKIGWSA-N 453.564 4.590 30 40 JJEB CCOC(=O)c1sc(NC(=O)COc2c(C)cc(Br)cc2C)c(C#N)c1C 955063 YIMSNOCAAKSNOH-UHFFFAOYSA-N 451.342 4.502 30 40 JJEB COc1cc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)ccc1OC(F)F 2640380 AMUTXLDLQOWOTN-OQHXTRMZSA-N 476.501 4.550 30 40 JJEB CC/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)c(Br)c1 5640199 MCGHGKQMCCKKKH-MNDPQUGUSA-N 460.191 4.613 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C 6444584 KVPANABJWPJIIT-CCLHPLFOSA-N 491.584 4.563 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccccc3OC)sc2c1 9008361 XLYJKVCPQAJGKE-FQEVSTJZSA-N 462.483 4.689 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(F)cc3)ccc2O1 9311934 ZYMDKEKLBJQZDW-SSOJOUAXSA-N 457.501 4.970 30 40 JJEB COC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(OC(C)=O)cc2)[C@@H]1c1ccccc1 9424805 BXOIXMNZYNGMCV-MHTMXISKSA-N 492.531 4.546 30 40 JJEB COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)ccc1OCC(N)=O 9679053 GPLHKBJPVNNTCM-GDXYPYGWSA-N 487.581 4.672 30 40 JJEB COc1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccc(F)cc3)n2C(C)C)cc1 9883585 YECXNKFHJGSYHB-UHFFFAOYSA-N 453.543 4.713 30 40 JJEB COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)cc1 11869192 BHMYGZREXFWCPT-KSEXSDGBSA-N 476.481 4.599 30 40 JJEB biogenic COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\Nc2ccc(I)cc2)o1 12363683 CJQZWPHNOFIFAQ-JAIQZWGSSA-N 463.231 4.914 30 40 JJEB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 16837141 QCZCAIFEOJJUAI-UHFFFAOYSA-N 451.573 4.576 30 40 JJEB O=C1CCCC2=C1[C@H](c1ccc(F)c(Br)c1)c1c([nH]n(-c3ccccc3)c1=O)N2 18199301 XDNRXDHBIKGAOT-SFHVURJKSA-N 454.299 4.632 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2scc(C3CC3)c2c1=O 22148827 DLPBPEMLGULMEZ-ZDUSSCGKSA-N 471.604 4.616 30 40 JJEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1C(=O)O)c1ccc(Cl)cc1Cl 23983451 CQZXJYUNRRXYMD-MRXNPFEDSA-N 475.309 4.931 30 40 JJEB C#CCOc1ccc(/C=C2\C(=O)N(c3cc(OC)c(Cl)cc3OC)C(=O)N=C2O)cc1Cl 33417631 MOUUYKOXXODCGT-JYRVWZFOSA-N 475.284 4.529 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1OC 102862159 ZNLCJCZCLXFBBP-WNQPQFFOSA-N 485.536 4.649 30 40 JJEB OC(C(F)(F)F)(C(F)(F)F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 103538588 QWJZWOBJQSURLV-VKHMYHEASA-N 452.060 4.877 30 40 JJEB C=CCn1c(SCC(=O)N2c3ccccc3S[C@@H]3C=CC=C[C@H]32)nnc1-c1ccccc1O 408544176 SMPBJQASGGMANL-WIYYLYMNSA-N 474.611 4.931 30 40 JJEB C#CCOc1c(Br)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1Br 408591853 KVMQYQPQSWXIIO-KEBDBYFISA-N 468.101 4.683 30 40 JJEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1C(=O)OC 408594674 JJTFTJPTFUAWAR-UHFFFAOYSA-N 488.569 4.714 30 40 JJEB C=CCN1C(=O)/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C(=O)NC1=S 408901833 HQPBCBSLTHOILF-XSFVSMFZSA-N 462.958 4.885 30 40 JJEB O=C1CCCC2=C1C(c1ccccc1OS(=O)(=O)c1ccccc1)C1=C(CCCC1=O)O2 409074398 QTURCTOMFSYZBT-UHFFFAOYSA-N 450.512 4.582 30 40 JJEB CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)OC)c(OC)c2)S/C1=N/c1ccc(OC)cc1 409227124 OZJNDUXULHMIDG-VTNZUCANSA-N 490.965 4.533 30 40 JJEB COC(=O)[C@@H](C)Oc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1 409298209 YRRONNNCHXLEAW-QGZVFWFLSA-N 467.481 4.632 30 40 JJEB CCOc1c(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 1531231348 DGDJACAGWYWIRG-ZXCVBSDHSA-N 473.327 4.862 30 40 JJEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)c(Br)c1O 793922 NUGOOYIYQURAGO-SRZZPIQSSA-N 470.161 4.513 30 40 JJEB Cc1ccc(C)c(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)c1 2426118 GKWYIQSPYUOCBD-AREMUKBSSA-N 497.624 4.612 30 40 JJEB C=CCn1c(SCC(=O)c2cc(OC)c(OC)c(OC)c2)nc2sc3c(c2c1=O)CCCC3 3270801 FZQMLTCGBTXJIV-UHFFFAOYSA-N 486.615 4.524 30 40 JJEB CCOC(=O)c1sc(NC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)c(C#N)c1C 6089437 QHDHJQYQAQOWKL-UHFFFAOYSA-N 493.614 4.957 30 40 JJEB COCc1cc(C)nc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)c1C#N 6177747 IDUBLSMZALPHBT-AUEPDCJTSA-N 470.283 4.785 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 9086224 KWCCBMCMIKPWAG-LJQANCHMSA-N 450.318 4.617 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C)cc1 9301966 RIVKQTBPMLYGPD-SBXHHDGASA-N 476.573 4.903 30 40 JJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1C 9306079 OCJXJVRUYBZKJE-UHFFFAOYSA-N 457.397 4.857 30 40 JJEB N#CCc1ccc(NC(=O)COC(=O)c2ccccc2OCc2cccc(Br)c2)cc1 9704141 XQINDQXDPSBTBW-UHFFFAOYSA-N 479.330 4.890 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 13568472 HOGFEANMMSUEHL-XHCCPWGMSA-N 498.579 4.702 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C2\C=C/C(=N\Nc3ccc([N+](=O)[O-])cn3)c3cc4ccccc4cc32)nc1 18252340 ZWVOHIFJWGIDRC-GPAWKIAZSA-N 480.444 4.648 30 40 JJEB CCOC(=O)c1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1 20575788 PNXNPFJAKQOETH-MOSHPQCFSA-N 486.546 4.550 30 40 JJEB COc1ccccc1CN/N=C/c1cc(C)n(-c2ccc(I)cc2)c1C 20762513 WNODVZAPDMNFQX-ZVHZXABRSA-N 459.331 4.831 30 40 JJEB N#Cc1c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)sc2c1CCCCC2 20806525 YEYYCHSEYGDNTQ-FQEVSTJZSA-N 451.592 4.826 30 40 JJEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 100494711 QBNIPPBMVRYANI-QFIPXVFZSA-N 454.523 4.780 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408617155 HYOBLQTYNDPVGI-UHFFFAOYSA-N 450.560 4.702 30 40 JJEB O=C1NC(=Nc2ccc(C(=O)O)cc2)S/C1=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 408811849 MBFUVFRPLHSZSC-ZDLGFXPLSA-N 468.874 4.888 30 40 JJEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)Nc1ccc(F)cc1 409096117 JVHVHMZMYBLBAM-IPBVOBEMSA-N 462.403 4.712 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cn(CC(=O)O)c4ccccc34)cc12 409291998 ZDFPPDWFCPJUPP-UHFFFAOYSA-N 492.491 4.740 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409340656 ADYZETXNJFDSQI-HSZRJFAPSA-N 477.634 4.939 30 40 JJEB C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)c1ccc(-c2ccccc2)cc1 642498 AMRXMBVUTPLZLI-UHFFFAOYSA-N 466.570 4.899 30 40 JJEB N=C(N/N=C/c1ccc(Cl)cc1)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O 3188610 IXYLFIDTLRGKTC-MJGXDETHSA-N 455.754 4.570 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 6196441 ZRBCJVFBJNSUPM-NIYFSFCBSA-N 477.557 4.637 30 40 JJEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Br)c1OCC 8437419 ZYPQSQONEYKDDM-FQEVSTJZSA-N 498.373 4.988 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccccc2OC)c1 9244597 CKAAWHRXKSVRSZ-UHFFFAOYSA-N 499.972 4.770 30 40 JJEB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)O[C@@H](C)C(=O)N(CCC#N)c1ccccc1 9435601 ZUKZCWSIPFNBEI-JKGDOXCYSA-N 480.927 4.865 30 40 JJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C)c(C)c1 15018744 YVDTUGLMSVBFDS-DHRITJCHSA-N 493.476 4.592 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20227827 DDLPHAYBNCNJBY-RUZDIDTESA-N 462.590 4.870 30 40 JJEB CNc1nc(N/N=C\c2ccc(OC)c(Br)c2)nc(Nc2cccc(C(F)(F)F)c2)n1 32123417 IQNNDNUUFVDCOJ-MRUKODCESA-N 496.291 4.893 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc(F)c2)cc1OC 35147134 WSIYZWPAZNMHMO-VWLOTQADSA-N 475.516 4.972 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccccc2)cc1OC 35147208 FJSSKWKSUSWGJI-AXSXGGAZSA-N 469.537 4.924 30 40 JJEB CCOc1c(Br)cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)cc1OC 101358769 WJVVXKAOCVYPIS-UHFFFAOYSA-N 494.345 4.628 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Cl)c1 102482698 KMUKALLHNORLQF-GOBYDPEUSA-N 483.008 4.817 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2cccc(Cl)c2)nc1C 102798434 GGMJYHRCWMBMBX-GHNGSUTGSA-N 482.945 4.908 30 40 JJEB COC(=O)c1cccc(Cn2cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc32)c1 408541738 FQMLECSWMQOKDJ-DHRITJCHSA-N 473.445 4.739 30 40 JJEB CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)c(Br)cc1OCc1ccccc1 408850936 GREHQFANFXENSW-HUIWRNEVSA-N 461.381 4.959 30 40 JJEB C#CCOc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1I 408963147 XKDMCAXNTNLQLI-LDADJPATSA-N 474.323 4.503 30 40 JJEB C#CCOc1ccc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1Br 409047370 UENNGQWCCJIOKX-YRNVUSSQSA-N 485.206 4.963 30 40 JJEB CC[C@@H](C)Oc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O 409359384 NOAHGZVTGXBVHF-LLVKDONJSA-N 450.720 4.578 30 40 JJEB Cc1noc(C)c1COc1ccc(CC(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 3454953 FVUCJXKONYNRIU-OAHLLOKOSA-N 493.585 4.653 30 40 JJEB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(-c4ccc(C#N)cc4)c3C)C2=O)cc1 8400536 AZMSHZOULNWCPA-QRVIBDJDSA-N 470.554 4.949 30 40 JJEB CCN(CC)c1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N(CC)CC)n2)c(OC)c1 8763945 CQPHTKYGJSDXEN-TURZUDJPSA-N 476.629 4.631 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(F)cc2)nc1C 8779300 GASZGXNPCVLXBP-INIZCTEOSA-N 472.519 4.612 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@@H]1COc2ccccc2O1 13117387 RMLPLQRGWAZHMS-QFIPXVFZSA-N 458.543 4.861 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OCC=C)cc2)cc1 16734071 PUUIHSOCRFGYFE-SANMLTNESA-N 482.536 4.990 30 40 JJEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 16741790 WPSDHXZJBOIPMX-HYBUGGRVSA-N 477.557 4.513 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(O)cc2)cc1OC 35147153 ARDJDTQGYZPWTG-RUZDIDTESA-N 473.525 4.539 30 40 JJEB CCCCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(CC)cc2)n(C)c1=O 97954131 QZCGPPQWKWQPCE-FQEVSTJZSA-N 465.642 4.998 30 40 JJEB COc1cc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc([N+](=O)[O-])c1O 100296626 ZPVOXZFTTFMZHC-WBYAUDGUSA-N 475.526 4.982 30 40 JJEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1 102868641 QGMNYPIEFHEIOF-CJJGVWJISA-N 469.537 4.685 30 40 JJEB CC(=O)N[C@H](C)CCC(=O)/C(C)=C1\C(=O)C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 118918609 VBLIDSOPUZSKNA-HJBIACIZSA-N 455.639 4.680 30 40 JJEB O=C1/C(=N\Nc2ccc(Br)cc2)c2cc(C(F)(F)F)ccc2N1C1CSC1 223743551 ULTDAISOMKJPBW-JLPGSUDCSA-N 456.287 4.746 30 40 JJEB Cc1cc(C(=O)O)ccc1-n1c(C)cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c1C 408909250 FWQXDGRGRRPADZ-YSMPRRRNSA-N 461.543 4.566 30 40 JJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1C 409008505 XHQDTDGIEKSKHD-QFEZKATASA-N 493.476 4.674 30 40 JJEB C=CCc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc(OCC)c1O 409057783 MELIRQYXADTRDS-KRYARFEHSA-N 452.532 4.842 30 40 JJEB C#CCOc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409279673 HTUKAWIVKOHQNN-UHFFFAOYSA-N 494.463 4.621 30 40 JJEB O=C1C[C@@H](c2coc3ccccc3c2=O)c2c(ccc3c2O/C(=C\c2ccc4c(c2)OCO4)C3=O)O1 524729064 BHTLEQIURMBADD-XLIOOIBCSA-N 480.428 4.579 30 40 JJEB biogenic COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)c(OC)c1 1081802658 AVVFELPCRVJEOV-AZCDICLMSA-N 496.471 4.867 30 40 JJEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O 1531317291 BMSXYOJESFVLLQ-LITAXMHPSA-N 489.326 4.567 30 40 JJEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C/c2cc(OC)c(OC)cc2OC)C1=O 1171785 GWMNAVUEONTCNA-YBFXNURJSA-N 475.950 4.909 30 40 JJEB CCCN1/C(=C\C(=O)c2ccc(C)c(C)c2)C(C(=O)OCC)=Cc2c1nc1c(C)cccn1c2=O 2398390 UWUPKINHSBBVPH-KQWNVCNZSA-N 471.557 4.563 30 40 JJEB CCCCN1C(=O)[C@@](c2c(C)[nH]n(-c3ccccc3)c2=O)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 2417794 GJDNYQMUKZLXAG-DEOSSOPVSA-N 475.511 4.560 30 40 JJEB CCN(CC)S(=O)(=O)c1cc(C(=O)N2/C(=N\Cc3ccccc3)SCC2(C)C)ccc1Cl 3314558 HDJMSQSFEQBHRN-YYDJUVGSSA-N 494.082 4.894 30 40 JJEB COc1cc(CN(C)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)ccc1OC(F)F 3433153 SKSHTWWKXDTRQV-UHFFFAOYSA-N 463.550 4.959 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)n(Cc2ccco2)c1C 9834385 LRVUKYBAMLYGCG-UHFFFAOYSA-N 472.574 4.807 30 40 JJEB C=CCN(C(=O)[C@H](CCSC)NC(=O)c1ccccc1)c1nc(-c2ccccc2)cs1 10027227 DSHSOUWFDUMNEN-FQEVSTJZSA-N 451.617 4.881 30 40 JJEB COc1cc(/C=N/N=c2\sc3cc(C)ccc3n2Cc2ccccc2)c([N+](=O)[O-])cc1OC 13939837 XJGDMRZPGFHQOA-HLMATHERSA-N 462.531 4.920 30 40 JJEB C/C(CC(=O)NC1=CC=C(NC(=O)C/C(C)=N/Nc2ccccc2)CC1)=N/Nc1ccccc1 17211865 UCKBTAFGWWDQLK-GOLAWLNDSA-N 458.566 4.537 30 40 JJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccn1 25183068 GCHAOLAPUVDDIZ-VWLOTQADSA-N 479.621 4.961 30 40 JJEB CCCn1c(SCC(=O)Nc2ccccc2S[C@H](C)CC#N)nc2ccccc2c1=O 95953363 CSJNQUVUEXUBHB-MRXNPFEDSA-N 452.605 4.932 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2c2cc(C)on2)c1 101313272 DFBWXUQGJMFGPL-MOBKVPTQSA-N 480.904 4.836 30 40 JJEB CC1=C/C(=N\S(=O)(=O)c2ccccc2)[C@@H]2CC(C)=C(C)C[C@H]2/C1=N\S(=O)(=O)c1ccccc1 104139117 YMRLSWUTMHOABZ-NDXOOBSRSA-N 482.627 4.969 30 40 JJEB Cc1ccc(C(=O)/C=C/c2cc(I)c(O)c(I)c2)cc1 408691596 HHLHZYBTIILABN-QPJJXVBHSA-N 490.078 4.806 30 40 JJEB C=CCOc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409305247 UHRGEQMIAVMWRJ-UHFFFAOYSA-N 485.338 4.812 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409351868 BIJXXLNXCSSDRM-JOCHJYFZSA-N 481.597 4.770 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc([N+](=O)[O-])cc1Cl 1531162074 XSYKZUNJRZKWTD-YVNNLAQVSA-N 463.719 4.900 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)c(Cl)c3)C(=O)C(=O)N2CCCN(C)C)cc1 9240880 ZAYLMFRJGUCFOO-ZHHPLPSFSA-N 486.996 4.511 30 40 JJEB O=C(NCCc1ccccc1)[C@@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccccc2)S1 12629608 PUHBMEZOFSZIQT-PNJMJVHGSA-N 461.562 4.706 30 40 JJEB COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2C(F)(F)F)cc(OC)c1OC 13568620 XUGONZBFCWQZJV-BBRMVZONSA-N 475.463 4.736 30 40 JJEB C=CCSc1nnc(-c2ccccc2NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)o1 17043687 CUKHZKDEPBISIM-UHFFFAOYSA-N 498.630 4.832 30 40 JJEB CCOCCN1C(=O)/C(=C\c2cn(CC(=O)OCC)c3ccccc23)S/C1=N\c1ccccc1 18188951 KKTTVECDGQWYSX-BVGVAWRYSA-N 477.586 4.845 30 40 JJEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccnc2)c1 18210980 DXPRJTHOHZKQHN-OAQYLSRUSA-N 495.329 4.644 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20192922 ZIFRVIJTAAPRKR-QFIPXVFZSA-N 454.592 4.623 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2F)c(C)c1 24080922 CXLFSXXBBAPKMK-XMMPIXPASA-N 468.569 4.843 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(N4CCOCC4)cc3)o2)cc1 48253081 UQXVCWSWZYPGOT-RVDMUPIBSA-N 494.613 4.710 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 95483838 SYRDDNLNXNXYJI-VWLOTQADSA-N 489.572 4.658 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(F)cc3)ccc2O1 102641556 OASQPLKHQBJACQ-OTQMSCLFSA-N 457.501 4.814 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1 102874163 BXPDRHIIVUFPDK-IOUQRVAPSA-N 484.552 4.816 30 40 JJEB O=[N+]([O-])c1ccc(NN=Cc2cccc3c(Br)ccc([N+](=O)[O-])c23)c([N+](=O)[O-])c1 245241075 WYSNQULQYZQYPZ-UHFFFAOYSA-N 460.200 4.773 30 40 JJEB Cc1cc(-n2c(C)cc(/C=N/N3C(=O)c4ccccc4C3=O)c2C)ccc1I 408786835 WLOFAQPKPILEOA-WYMPLXKRSA-N 483.309 4.637 30 40 JJEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1OC(C)C 408897677 NRUFYMAOTFEUMX-UHFFFAOYSA-N 460.368 4.946 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2cccc(F)c2)cc1 6195138 RDFJZGBXRMOGRW-QHCPKHFHSA-N 475.472 4.794 30 40 JJEB CCOC(=O)c1sc2nccc(OC)c2c1N/C=N/OCCOc1cccc(C(F)(F)F)c1 8733631 LZZHOAPDVIXREX-UHFFFAOYSA-N 483.468 4.951 30 40 JJEB CC(C)Oc1ccccc1/C=N/OCC(=O)Nc1ccc(Br)cc1Br 13135111 ATLHGPRHZKNSLE-UFFVCSGVSA-N 470.161 4.988 30 40 JJEB N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(=O)N[C@H](c1ccccc1)c1cccs1 14092984 SAOZAOVHGFVVGL-HSZRJFAPSA-N 499.621 4.847 30 40 JJEB CCOCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N\c1ccc(C)cc1C 16044891 AHYWGEZNKNJMET-WNMDNWPKSA-N 481.618 4.893 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1 19855467 KKHGQWFUJFXCDQ-FQEVSTJZSA-N 462.384 4.633 30 40 JJEB Cc1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCOCC2)cc1 35671848 YVVRSGZWGASALN-JOCHJYFZSA-N 452.942 4.573 30 40 JJEB NC[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100236241 SZGLJLPSOIWVAF-GSVOUGTGSA-N 493.157 4.706 30 40 JJEB C#CCOc1ccc(Br)cc1[C@@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccc(F)cc1 408565509 CCPLCBKDAVHKBH-LJQANCHMSA-N 491.342 4.599 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 408614365 BIDFMEKBTXGAAC-UHFFFAOYSA-N 450.560 4.702 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OCC)c1O 408855516 FZAMNCNDGMNAOY-OQLLNIDSSA-N 477.369 4.658 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3F)c(OC)c2)C1=O 409043583 RRZKRQPTWBOYMO-WOJGMQOQSA-N 476.323 4.845 30 40 JJEB C[C@H](Oc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1)C(=O)O 409292610 HMLXUDFYPCZBQL-INIZCTEOSA-N 453.454 4.544 30 40 JJEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 409373781 VJVHUKJWHSRXEF-LSHDLFTRSA-N 456.793 4.508 30 40 JJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(COc5ccccc5)nc4c32)cc1 2406341 TWHCORLXKZTFFV-QHCPKHFHSA-N 482.540 4.879 30 40 JJEB N#CCCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1)c1ccc(F)cc1 2665150 CBDMILHEKUOCDR-UHFFFAOYSA-N 458.522 4.507 30 40 JJEB CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccc4ccccc34)cc2)s1 8387653 MVGLPICLUVDRPJ-PFONDFGASA-N 464.572 4.863 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 9042469 IBMSTBDXBBZRKO-VWLOTQADSA-N 480.605 4.793 30 40 JJEB CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O 9235804 CVOGHHDOBIADRR-FQEVSTJZSA-N 468.506 4.786 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 9354302 MBZYOWDUXWACJH-HSZRJFAPSA-N 478.501 4.572 30 40 JJEB Cc1ccc(S(=O)(=O)N/N=C(\CSc2nc3ccccc3o2)c2ccc(C)cc2O)cc1 16310050 KGAGRWIZEJBFDU-LKUDQCMESA-N 467.572 4.625 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OCC)cc2)cc1 16734816 HFQBOICUOAEBEW-VWLOTQADSA-N 478.589 4.570 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Oc2ccccc2)c1 33834191 FFDBPDWHVJDZLB-CFJRQAHESA-N 475.541 4.655 30 40 JJEB N#Cc1ccc(Oc2ccc(NC(=O)c3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)cc2)cc1 140585197 VGWKLCRVUWULCW-WJQBNGMASA-N 475.504 4.914 30 40 JJEB N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(Cl)c(Cl)c4)C3=O)o2)cc1 409023262 ZVYPBDMODPAYPZ-MHWRWJLKSA-N 468.321 4.956 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C1=O 409050579 XFILGCWNIZVEIL-WOJGMQOQSA-N 473.304 4.606 30 40 JJEB CCOC(=O)COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409297448 LCUVRJUTNIOAMA-UHFFFAOYSA-N 497.979 4.930 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)O)ccc2ccccc12 409314673 GTIYCAKUAOGDBP-UHFFFAOYSA-N 494.345 4.610 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409366005 YKVTZYYCSSTGJK-UHFFFAOYSA-N 484.025 4.704 30 40 JJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 2069389 PDESWFXGDMDULM-OAQYLSRUSA-N 457.567 4.660 30 40 JJEB C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12 2370680 LKLSNRNIPCQODG-TXMABLNQSA-N 468.586 4.862 30 40 JJEB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)Nc1sc2c(c1C#N)CCCCC2 3584917 IXCFQECUQYMOSM-UHFFFAOYSA-N 478.540 4.595 30 40 JJEB C/C(=N/Nc1ccccc1)C(=O)c1cc(C(=O)/C(C)=N\Nc2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-] 4701124 OMFWSWBHZKFPER-YXHOTNNGSA-N 488.460 4.844 30 40 JJEB Cc1ccc(/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1Cl 8385353 YFCMYEYSQIPOEZ-HNNXBMFYSA-N 452.761 4.659 30 40 JJEB C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCCOc2ccccc2C)SC1=S 8872471 KTQXZBXOSHGVIB-XSFVSMFZSA-N 456.545 4.748 30 40 JJEB COc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1Cc1cccnc1 9242623 CZBNNLXZOKGWAI-VWLOTQADSA-N 472.541 4.904 30 40 JJEB COc1ccc2cc(C(=O)/C=C/c3cc(Br)c(OCC(=O)N(C)C)c(OC)c3)ccc2c1 13135432 KMJTYIQVEUNJKS-BJMVGYQFSA-N 498.373 4.983 30 40 JJEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 14091791 UARTWHYVKQRMSE-UHFFFAOYSA-N 477.615 4.918 30 40 JJEB C=CCNC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1CCc1ccc(F)cc1)CCCC3 16906317 AJARBZCJRFHHIT-OAHLLOKOSA-N 471.623 4.501 30 40 JJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1c(C)cccc1CC 101189789 FSYSUOCHOOGCFF-UHFFFAOYSA-N 452.580 4.653 30 40 JJEB COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3ccc(C(C)=O)cc3)cc2)c1 101496789 XAADGUNUIQVTJW-CCEZHUSRSA-N 450.516 4.507 30 40 JJEB CCCCCCCCn1c(COc2ccc(Br)cc2)nnc1SCC(N)=O 102094002 PTMHMQHJUSIPPD-UHFFFAOYSA-N 455.422 4.558 30 40 JJEB O=C(O)c1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1 408917940 CZFGSVGRTXFJMD-QRBOLPMJSA-N 458.495 4.887 30 40 JJEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)o1 409058764 LAMPIZWSJLRUSR-PEOCZFDFSA-N 479.470 4.795 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OCC)c1OC 409066652 PEQZVENTTNGRIK-MHWRWJLKSA-N 475.328 4.796 30 40 JJEB COc1ccc(C(=O)Oc2ccccc2C=Nn2c(-c3ccco3)nc3ccccc3c2=O)cc1 409131161 NKUDAXMZQNYAJM-UHFFFAOYSA-N 465.465 4.767 30 40 JJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(Cl)c1 409294601 MTJPIAXVUZRGGX-GFCCVEGCSA-N 492.757 4.670 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1OC 409316125 XSEVLEMJAZCIAA-UHFFFAOYSA-N 469.383 4.603 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409363292 VKZQRAVYUQYDGT-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 409403623 IONOZRIQPQAYBK-HZVDNRATSA-N 459.304 4.853 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2ccc(F)cc2)cc1 1413309 ALULPXBSFMVXPU-VWLOTQADSA-N 491.515 4.673 30 40 JJEB COc1cc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)ccc1OC(F)F 2640378 AMUTXLDLQOWOTN-LJLILKBBSA-N 476.501 4.550 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OC)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)SC1=S 8872238 VJGCVAGPVPRLSX-ZDLGFXPLSA-N 473.488 4.691 30 40 JJEB CCOc1ccc(-c2nc(COC(=O)/C=C/c3ccc(OCC#N)c(OC)c3)cs2)cc1OC 9120526 BANFUTSEXAIABT-UXBLZVDNSA-N 480.542 4.885 30 40 JJEB COc1cccc(-n2c(C)c(C)c3c2ncn2nc(CO/N=C/c4ccccc4Cl)nc32)c1 9423639 FFASTDDQCPLGQV-KKMKTNMSSA-N 460.925 4.898 30 40 JJEB CCC(=O)N(c1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)s1)C1CC1 9580105 LVCRLGPFFDHGGG-LBPRGKRZSA-N 475.665 4.765 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccncc1 13164503 QSPNYMKIPFTMKK-HNNXBMFYSA-N 464.620 4.847 30 40 JJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 13945466 KJZIBLNISBYOTB-UHFFFAOYSA-N 461.360 4.687 30 40 JJEB CCc1cc(C(=O)OC)c(NC(=O)[C@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)s1 14361031 OXLQNTVEGQTYCQ-KRXRYSOXSA-N 479.583 4.872 30 40 JJEB C=CCOC(=O)c1sc(NC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)nc1C 15831948 RYBGDSFCTDVYMM-UHFFFAOYSA-N 481.603 4.646 30 40 JJEB Cc1ccc([N+](=O)[O-])cc1/N=C1\S[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)C(=O)N1C 16311774 NFDZINBSYOYTKH-XZHXWOGCSA-N 466.441 4.512 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1OC(C)C 17993234 KDLZEBWBENHNAW-XTZPKPCCSA-N 481.589 4.573 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC 20232876 INAFKROLGSUXPW-RUZDIDTESA-N 480.605 4.713 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1cccs1 20266680 BGCXDMGIRVDDFR-FQEVSTJZSA-N 462.999 4.720 30 40 JJEB CCCOc1c(I)cc(/C=N/NCc2ccccc2OC)cc1OCC 20763388 MMQGBSDALPIRIR-LPYMAVHISA-N 468.335 4.611 30 40 JJEB CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)sc(C(=O)Nc2ccccc2)c1C 28376693 FCTLSZBKBZFAIH-INIZCTEOSA-N 477.542 4.763 30 40 JJEB CCNC(=S)N/N=C/c1cc(OC)c(OCc2ccc(Cl)cc2)cc1Br 33771020 XHOWBYCVLRDCCF-LSHDLFTRSA-N 456.793 4.508 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@@H]3c3cccnc3)c2c1 35164109 OAFCLSWVFJNFGX-JRWCXLMHSA-N 479.536 4.792 30 40 JJEB CC1(C)CC(=O)C(C(=S)Nc2ccc(Oc3ccccc3)cc2)=C(NCCN2CCOCC2)C1 100156803 WQZSVCFCDBFKFB-UHFFFAOYSA-N 479.646 4.783 30 40 JJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 101293966 MKYDGDWKVOMKQZ-AYWGPLOBSA-N 468.981 4.668 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(OC(C)C)cc1 102501348 BEOZODYLAMHOLG-NPJIAGGLSA-N 464.606 4.936 30 40 JJEB O=C([C@H](O)c1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408564309 YLKKCBBNHIGZHE-WBVHZDCISA-N 498.782 4.532 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1OCC 408809897 SMHATBMNOAKTOH-GZTJUZNOSA-N 454.910 4.587 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1cccc(C)c1 409344353 ISFLIAXHTQHDBC-UHFFFAOYSA-N 450.564 4.736 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 409356311 GEVXZDFOYFVFHZ-UHFFFAOYSA-N 484.025 4.902 30 40 JJEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1OCC#N 409404532 PTDRMNMFNJGIBP-UHFFFAOYSA-N 464.525 4.975 30 40 JJEB CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2(C)[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C 1529040341 YJXDGWUNRYLINJ-HKALQZIOSA-N 482.573 4.561 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1ccc(Cl)cc1 1529335521 BARSNWYZXAHMTG-TTWFKCSGSA-N 476.960 4.705 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(Cc3cccs3)n2C)n(C2CCCCC2)c1C 9530633 WGMOJMHKLIHKTL-UHFFFAOYSA-N 468.652 4.993 30 40 JJEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCC(C)C)c1 10027312 PVUWCJUVVLONFB-UHFFFAOYSA-N 450.988 4.506 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 626535 OEAVQKZETLBFCD-RUZDIDTESA-N 452.510 4.998 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OC 3656046 RRDVEURRSGNNTH-AREMUKBSSA-N 497.503 4.841 30 40 JJEB COc1cccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2-c2ccc(C)cc2)c1 9285646 GNJWGIKWUKUYDA-UHFFFAOYSA-N 455.543 4.854 30 40 JJEB COc1ccc2c(c1)c(/C=C1/Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C1=O)cn2C 9420857 SULIGHIHRKCCPX-BHGWPJFGSA-N 479.485 4.710 30 40 JJEB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(C#N)cc3)nnc2[C@H](C)N2CCCCC2)cc1 9847273 ASNMKLCCTRSUQT-OALUTQOASA-N 490.633 4.814 30 40 JJEB CCOC(=O)/C(C)=N/Nc1ccc([C@](C#N)(C(=O)c2ccc(OC)cc2)c2ccccc2)cc1 11692146 NBXOLRVYTBNBQD-BOBZGOHDSA-N 455.514 4.739 30 40 JJEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 14133468 CGAKCCFCTSVKMI-UHFFFAOYSA-N 480.590 4.567 30 40 JJEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)NCc1ccccc1 14134262 UEFOYFKDXCACFK-UHFFFAOYSA-N 450.608 4.883 30 40 JJEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)N1[C@@H](C)CCC[C@H]1C 14361318 GHLGPUAORZUROG-DZAUECMVSA-N 464.488 4.723 30 40 JJEB COc1ccc([C@@H]2C(C(=O)Cc3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164257 SGGKZWMMCOULJY-MUUNZHRXSA-N 496.563 4.935 30 40 JJEB COc1ccc([C@H]2C(C(=O)Cc3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 35164259 SGGKZWMMCOULJY-NDEPHWFRSA-N 496.563 4.935 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)c1 101313844 XDGYQKDNUYRBLO-XCSSDTEYSA-N 482.536 4.592 30 40 JJEB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)c1 225939430 CAVUYCWJUVISND-UHFFFAOYSA-N 487.625 4.731 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)S2)c(C)c1 408850902 GARQPSBXZXAIRG-UUYOSTAYSA-N 489.553 4.999 30 40 JJEB Cc1ccccc1OCC(=O)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408950241 GRSZIGAEXKSMSC-GOSISDBHSA-N 478.364 4.532 30 40 JJEB COc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(OC)c1 409280226 JRFVCAKLERMINS-UHFFFAOYSA-N 455.470 4.718 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(I)cc1 409326567 LYBHRNQKYGFYPT-UHFFFAOYSA-N 496.146 4.598 30 40 JJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1O[C@@H](C)CC 409357386 IUNXGEOGMXQDSC-LBPRGKRZSA-N 494.773 4.976 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409365476 ZVOGHIUFGVSRLJ-LJQANCHMSA-N 463.607 4.611 30 40 JJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 409408225 WZIGHIUSBYKBAC-YKTUVVHCSA-N 471.340 4.722 30 40 JJEB C/C=C1/C[N@+]2(CC(=O)c3ccc(OC)c(OC)c3)CC[C@@]34C(=Nc5ccccc53)/C(=C/O)[C@H]1C[C@@H]42 524731323 STTRPAYBJKVJMG-QBBIAWSTSA-O 471.577 4.921 30 40 JJEB biogenic COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)Nc3cc(C)cc(C)c3)c3nc4ccccc4nc32)cc1 2389919 UHOZHNZKCAAMML-FJEPWZHXSA-N 492.539 4.705 30 40 JJEB CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)C(C)(C)C)c2ccccc2S1(=O)=O 3644645 POCAYYLQURJHPV-UHFFFAOYSA-N 454.592 4.595 30 40 JJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)cc1 8383827 IQIVOFCJOCPMBC-IQGLISFBSA-N 479.573 4.804 30 40 JJEB C=CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1 9263724 ODUVTSCNVHHFJL-UHFFFAOYSA-N 495.008 4.526 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9292668 DHOGDKJYUDMSDI-WXTAPIANSA-N 469.537 4.840 30 40 JJEB C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)c1ccc(Br)cc1 9306253 VBYUHSIMTLNTEH-UHFFFAOYSA-N 489.370 4.522 30 40 JJEB Cc1cc(C)nc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(N(C)C)cc2)n1 12312191 KEGRKYPHKJDLAA-QHCPKHFHSA-N 456.594 4.854 30 40 JJEB C=CCN(C(=O)/C=C/c1nc2ccccc2o1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 12691547 NQOJNQZTIZXWMV-OUKQBFOZSA-N 465.556 4.587 30 40 JJEB COc1ccccc1NC(=O)c1sc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)c1C 13403140 XLQPHOWIFXIBOJ-UHFFFAOYSA-N 450.476 4.658 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC 13567245 HTCKGYCWGVTSAP-MRDQGFSESA-N 473.573 4.816 30 40 JJEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(O)cc2)cc1 44859142 QTTBKYNHBKQDBR-DEOSSOPVSA-N 472.545 4.898 30 40 JJEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 101502775 MCHUGXBIEYXVDJ-HOGKFDNTSA-N 491.887 4.833 30 40 JJEB O=c1c2c3c(sc2ncn1/N=C/c1c(O)c(Br)cc2ccccc12)CCCC3 408730062 FBLQLULHMUGTCE-YSURURNPSA-N 454.349 4.840 30 40 JJEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OCC(=O)OC 408788389 FERUBXQKPDGPHU-ZQMPRBCBSA-N 482.602 4.528 30 40 JJEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc3c(cc2Br)OCO3)S1 408856663 JNWLVHCWZGEMDQ-BNCCVWRVSA-N 467.728 4.731 30 40 JJEB CCOc1ccc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OCC 408899768 VSWJSLDHFKIVKU-UHFFFAOYSA-N 453.579 4.934 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)S2)cc1 409006722 KJNNOPGVXFMYCX-HAHDFKILSA-N 473.554 4.913 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OCC)c(OCC)c2)C1=O 409051327 CEIBVXQCXURSEN-QNGOZBTKSA-N 481.570 4.654 30 40 JJEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CC=C)C2=O)cc1Br 409108851 WOYFSQMUKRQEHN-LCYFTJDESA-N 459.159 4.999 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1cccc(C)c1 409346099 NHRUTPCHFGZHCO-UHFFFAOYSA-N 452.580 4.789 30 40 JJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(OC)c(Cl)cc2OC)S/C1=N\c1ccccc1 1000707 DYZSHWCXFBJPGS-MAVBTGMRSA-N 459.955 4.504 30 40 JJEB COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O 1414752 NMMGBFHRVSDJRO-RUZDIDTESA-N 486.499 4.842 30 40 JJEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)C(=O)N2C)cc1 8385308 FNGYVIVHIKHYBL-PHFYZZCHSA-N 471.888 4.958 30 40 JJEB CCN(CC)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)cc1 18198877 VOAXYYRMUDIKRI-HSZRJFAPSA-N 460.607 4.834 30 40 JJEB COc1ccccc1NC(=O)COc1ccccc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 33716400 PQWDBGZGMLJDQM-UHFFFAOYSA-N 473.525 4.841 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC(C)C)c(OC)c1 35913029 BIVNNKYGOZFJEW-CHVDNLQBSA-N 450.535 4.713 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc3ccccc23)cc1 102857906 YVUVKIJMGNLGAZ-NPJIAGGLSA-N 450.494 4.865 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 104008371 FQJSNKIXTNWOIX-ONLXDWTESA-N 493.600 4.893 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 104008376 FQJSNKIXTNWOIX-HUPAGYGUSA-N 493.600 4.893 30 40 JJEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1nc(C)cs1 408596803 VAURGSXTJCVZCU-UHFFFAOYSA-N 451.577 4.692 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(OC)c1OCc1ccc(C)cc1 409126373 OPERKIIWTOFTSS-PXLXIMEGSA-N 453.560 4.994 30 40 JJEB Cc1c(C(=O)O)cccc1-n1c(C)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1C 409291549 DAVBNVZPVGBJCK-UHFFFAOYSA-N 493.361 4.764 30 40 JJEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c1 409343950 DYSICLAHCJZYIQ-XDHOZWIPSA-N 458.333 4.933 30 40 JJEB Cc1cc2nc3s/c(=C\c4cn(Cc5ccccc5C#N)c5ccccc45)c(=O)n3c2cc1C 409389870 CQOXXVZKRPOQLI-ZMFRSBBQSA-N 460.562 4.948 30 40 JJEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1O[C@H](C)C(=O)O 409401018 BQIUBIYCNDROPF-LJQANCHMSA-N 497.551 4.925 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 9124643 JYCHXMMPZYTZMJ-IVZQSRNASA-N 474.538 4.814 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 9312986 KXXAUTXXRHBAEC-QYBDOPJKSA-N 469.537 4.840 30 40 JJEB biogenic COc1ccc([C@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)O)c2)cc1OC 9349970 KBHPCZPQCVCBDW-KELGMEHMSA-N 485.492 4.585 30 40 JJEB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)nnc2[C@@H](C)N2CCCCC2)cc1 9465271 QXQAXDDGSYMGFX-MOPGFXCFSA-N 490.633 4.814 30 40 JJEB C=CCN(C(=O)c1ccc(OC[C@H]2CCCO2)cc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 9593786 CWGATGNNEVWQBX-OAQYLSRUSA-N 498.626 4.604 30 40 JJEB C/C(=N\N=C1/NC(=O)[C@H](CC(=O)Nc2c(C)cccc2C)S1)c1ccc(N2CCCCC2)c(F)c1 9613543 FDRLELVTIZDQEV-ZWFLUXFESA-N 495.624 4.773 30 40 JJEB COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(C#N)cc1 9644321 QKWUVAQTBVWVCZ-UHFFFAOYSA-N 491.569 4.786 30 40 JJEB CCOc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc1 12652265 WMGDNBFSNRTCFP-OEAKJJBVSA-N 474.926 4.894 30 40 JJEB CCOC(=O)CC/C(=N\Nc1cc(Cl)ccc1/N=C/c1ccc([N+](=O)[O-])cc1)C(=O)OCC 16682785 ZIVUWHYUWRGDFY-SSGFNGGJSA-N 474.901 4.673 30 40 JJEB N#Cc1c(CCCNC(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)nn(-c2ccc(F)cc2)c1N 31779128 QXHKQNOPQLPFHC-ONNFQVAWSA-N 491.876 4.900 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 100339793 JYERSMPVHFFJDZ-BQYLBXSUSA-N 455.945 4.730 30 40 JJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(OC)cc3)sc2c1 102925691 HSIZTQNMGINMBY-JBCNATCCSA-N 476.510 4.923 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](C)NC(=O)c1ccccc1F 108059624 GTFMKZQOEJQFOD-HNNXBMFYSA-N 487.988 4.787 30 40 JJEB Cc1nc(N=C(N(C)C)N(C)C)sc1C(=O)N1CCCC[C@@H]1c1ncc(Cc2ccccc2)o1 257241582 HYPNASGOPBJPQC-HXUWFJFHSA-N 480.638 4.508 30 40 JJEB O=C([C@@H](O)c1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F 408564305 YLKKCBBNHIGZHE-DOTOQJQBSA-N 498.782 4.532 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1CC=C 408762196 NOFBQXSCRHWARN-XMHGGMMESA-N 481.346 4.717 30 40 JJEB O=[N+]([O-])c1cc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(Cl)cc1Cl 409212846 RLBOQGPLKBYOHY-QRVIBDJDSA-N 479.372 4.513 30 40 JJEB C=CCc1cc(/C=N/N2C(=O)CSC2=S)cc(OC)c1OCc1ccc(Br)cc1 409330923 NMNKUAIEZHGCTC-FOKLQQMPSA-N 491.432 4.959 30 40 JJEB COc1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccccc43)C(=O)N2c2ccc(OC)cc2)cc1 1017751 PPORXPJHGMNCMQ-LWTODMHQSA-N 457.511 4.835 30 40 JJEB Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 9170381 QWZKXKDFJJXLHY-UDWIEESQSA-N 488.544 4.712 30 40 JJEB NC(=O)c1ccccc1/N=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 9234719 GQLGKLMGMRZMRP-WYMPLXKRSA-N 454.280 4.786 30 40 JJEB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(C#N)c3)nnc2[C@H](C)N2CCCCC2)cc1 9465273 QXQAXDDGSYMGFX-RBUKOAKNSA-N 490.633 4.814 30 40 JJEB C=CCn1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 9588651 IKONRQDPEUSOSW-YCRPNKLZSA-N 465.644 4.881 30 40 JJEB CN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 9850148 ARYHBSZTJNKMQM-OLIJMITPSA-N 458.754 4.943 30 40 JJEB CCOc1ccccc1/C=N/Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-] 12562837 FWUDCPZFLNOHNP-OEAKJJBVSA-N 474.926 4.894 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1F 15228433 YKEZAISBTWTCAJ-QHCPKHFHSA-N 468.569 4.662 30 40 JJEB C=CCn1c(Cc2csc(NC(=O)c3occc3COc3ccccc3)n2)n[nH]c1=S 23099696 DFHFBFHHSRRKTH-UHFFFAOYSA-N 453.549 4.598 30 40 JJEB CCOc1cc(/C=C/C(=O)c2cnn(-c3ccccc3)c2C)cc(Cl)c1OCC(=O)N(C)C 23609966 BDWNHOPAGRVKIE-VAWYXSNFSA-N 467.953 4.596 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccc(O)cc2)c1 35164001 BBXCQOGWSKYGRT-SANMLTNESA-N 498.535 4.712 30 40 JJEB Cc1cc(C)c2cc(C#N)c(NCCCNS(=O)(=O)c3ccccc3C(F)(F)F)nc2c1 35310899 GTJFFQBSNHQDOG-UHFFFAOYSA-N 462.497 4.523 30 40 JJEB COCCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)O)c(Cl)c2)S/C1=N\c1ccccc1 100275292 BPFPCJVDNAJCCN-NETVRMAUSA-N 481.357 4.707 30 40 JJEB COc1cc(/C=N\c2ccc(Cl)cc2Cl)cc(I)c1OCC(=O)O 408905282 WPCUFTKYBWWWIU-SCDVKCJHSA-N 480.085 4.821 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)c([N+](=O)[O-])c1 409293001 WEXKHYBUQVUOEH-UHFFFAOYSA-N 473.327 4.683 30 40 JJEB CC(C)OC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409306324 PNKYUMOLGBIMIV-UHFFFAOYSA-N 492.532 4.565 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)O 409331058 DKGYDKNLURCTJT-GFCCVEGCSA-N 492.757 4.672 30 40 JJEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 2618047 OGXSFUFJSWWJKL-JOCHJYFZSA-N 474.508 4.551 30 40 JJEB C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)c1C 2618970 ZMCXJLBHPVZRDM-UHFFFAOYSA-N 489.597 4.982 30 40 JJEB COC(=O)c1ccc(Cl)c(-c2ccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)o2)c1 2995390 ZRAWYRRUBUGYEC-KBKYJPHKSA-N 467.934 4.919 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nc2ccc(Cl)cc2c1=O 3446903 AXWWAZIMKZXYJR-UHFFFAOYSA-N 464.374 4.937 30 40 JJEB C=CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2scc(C3CC3)c2c1=O 3451487 ZSSFICXQCBOJPU-UHFFFAOYSA-N 477.619 4.633 30 40 JJEB CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2OC)S/C1=N\c1cccc(C(F)(F)F)c1 8432507 HNKHDIJIUZSFCJ-MQPOEVEDSA-N 451.470 4.694 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 8934815 GRTNHQVVXHXDBT-VWLOTQADSA-N 473.525 4.533 30 40 JJEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 9375318 SBWVSLUBNOQJKG-XMMPIXPASA-N 459.498 4.885 30 40 JJEB COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OCC(=O)N1[C@H](C)CCC[C@H]1C 13343351 FYHKZJUWFPXXJM-WDKSHEMUSA-N 473.957 4.661 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(O)cc1 102535023 OZVLKHDFWKOPGR-CZNAVJSXSA-N 487.552 4.738 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 102931614 NLRIHDSLOQCIHZ-AYWGPLOBSA-N 470.997 4.845 30 40 JJEB Brc1ccc(-c2cs/c(=N/C3CC3)n2/N=C/c2ccc3c(c2)OCCO3)s1 105758370 WIEVCLUENMDQKA-UIEFACPBSA-N 462.394 4.757 30 40 JJEB C#CCOc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409401094 CDANKSZDEVZYDN-UHFFFAOYSA-N 458.315 4.720 30 40 JJEB CCOc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531242705 TYSGKEWUUWUUSL-GHONEHJGSA-N 473.327 4.862 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1 1531263392 RLUGCYJIVDEMCL-ZVHZXABRSA-N 480.322 4.693 30 40 JJEB C=CCn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nnc1C1CCCCC1 3476941 UCMZRGQUTDNDQU-UHFFFAOYSA-N 460.401 4.575 30 40 JJEB COc1ccc2c(c1)c(CC(=O)O/N=C(\N)c1cccs1)c(C)n2C(=O)c1ccc(Cl)cc1 13961002 XDWHALSKTNQHGU-UHFFFAOYSA-N 481.961 4.768 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(Cl)cc1 20133102 YQEREOMQOKTBOH-LJQANCHMSA-N 462.015 4.724 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 24080851 YGYGFPVHJVYVFX-DEOSSOPVSA-N 464.606 4.831 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3ccc(I)cc3)cc2)nc1 33708796 KJIUUGWRSOWBHE-JJFYIABZSA-N 474.258 4.619 30 40 JJEB O=C(Oc1ccc(/C=N/c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1)c1ccccc1 100435493 IGCOPYPMHPMAJP-WPWMEQJKSA-N 457.511 4.852 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccnc1 102706880 LPOHYGWUMYXIDK-UUALVTFQSA-N 499.611 4.733 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)cc1Cl 102876621 MGCUSUMIJQEGFP-JBCNATCCSA-N 486.355 4.711 30 40 JJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc1 102930716 WGGWHZJWHDDERD-CZNAVJSXSA-N 478.633 4.966 30 40 JJEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C(F)(F)F)ccc3OC)C2=O)cc1 408870427 DLNDYWMHUPOKMQ-ODLFYWEKSA-N 492.475 4.954 30 40 JJEB C#CCOc1c(I)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OCC 408904664 MUCKRTUVJFNXBG-LDADJPATSA-N 486.309 4.508 30 40 JJEB COc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 408962310 HBHIMMNECYZINY-UDWIEESQSA-N 462.487 4.991 30 40 JJEB N#Cc1ccccc1COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Br 409232914 JATCXXRFWUDEDE-LPYMAVHISA-N 488.341 4.993 30 40 JJEB COC(=O)COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 409283362 PMOXZTPAWMQKLU-UHFFFAOYSA-N 481.430 4.516 30 40 JJEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cccc(C)c3C)NC2=O)cc1OCC 409331333 BBAVDVROVQIJGB-BKUYFWCQSA-N 454.548 4.536 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)nnc1[C@@H]1COc2ccccc2O1 8727896 IYSVVJDGTCPTLS-LIRRHRJNSA-N 456.955 4.749 30 40 JJEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1C(F)(F)F 9096994 KDYQHGHCGIIADW-DHRITJCHSA-N 494.451 4.869 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nc2scc(C3CC3)c2c1=O 9507626 JMXMZDPQWUAXDZ-UHFFFAOYSA-N 477.615 4.746 30 40 JJEB CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2c(C)nn(Cc3ccccc3)c2Cl)C1=O 12542731 VLROBRQBHCGMTE-ZHZULCJRSA-N 463.921 4.720 30 40 JJEB N#Cc1ccccc1Sc1ccccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 13149813 QTSWLWJOHZFGHV-UHFFFAOYSA-N 463.584 4.746 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccccc1 20392746 DUIIGKHRZOLQMO-XMMPIXPASA-N 450.579 4.642 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)c2c1 35164876 PIWAUEDLIAGTHS-VWLOTQADSA-N 497.507 4.906 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102602901 KLQKDTFFISEMMX-JBCNATCCSA-N 468.893 4.670 30 40 JJEB O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(Br)o1 102947609 CVMLYHSYKIJBHW-XLNRJJMWSA-N 461.113 4.649 30 40 JJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 408764238 QUPKPKNDQPVKRJ-KCQAWASRSA-N 497.378 4.968 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)cc1OC 408816985 VCNDBRFDVCGYOK-BOPFTXTBSA-N 461.312 4.500 30 40 JJEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)ccc1OCC(N)=O 408912543 NPKHCLZFKPFYFI-KIZKDISCSA-N 479.602 4.804 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2Br)C1=O 409058668 SMFPWVKHRLKNKP-YBFXNURJSA-N 458.333 4.706 30 40 JJEB C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NC3CCCCC3)c3c(CC)cccc23)C1=O 409135042 PPFXSKAUNMIJML-STZFKDTASA-N 451.592 4.875 30 40 JJEB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N\Nc3ccc(Br)cc3)cc2)cc1 409212238 OXTBNMVUEKBGMB-QFEZKATASA-N 466.335 4.999 30 40 JJEB COC(=O)COc1ccccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409284528 TYFIAPNOCGZAPA-UHFFFAOYSA-N 487.899 4.897 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@@H](C)CC 409304041 JCKXKSFPCNEBMO-ZDUSSCGKSA-N 473.327 4.689 30 40 JJEB COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccccc2OC)C4=O)c(OC)c1 1081802707 ZKWAWWFFEUEHCW-DOUQRPAJSA-N 458.466 4.770 30 40 JJEB CC1CCN(S(=O)(=O)c2ccc(F)c(/C(O)=N/c3ccccc3Br)c2)CC1 3023293 ADVNODOVURHSHS-UHFFFAOYSA-N 455.349 4.645 30 40 JJEB CCOC(=O)c1sc(NC(=O)c2sc(Nc3ccccc3)c(C#N)c2N)c(C(=O)OCC)c1C 3624378 UAOKGUPCBUAMHP-UHFFFAOYSA-N 498.586 4.921 30 40 JJEB C#CCOc1c(I)cc(/C=N/c2c(-c3ccco3)nc3ccccn23)cc1OC 6458888 XHLQHIKJLVTSKF-ZVHZXABRSA-N 497.292 4.970 30 40 JJEB C=CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc1OC 8430146 WXFRZPBDLRNZFY-LICLKQGHSA-N 471.307 4.527 30 40 JJEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1 9354288 JTORLWVMONVVHK-VWLOTQADSA-N 474.557 4.697 30 40 JJEB Cc1nc2cc(C(=O)O[C@@H](C)C(=O)N(CCC#N)c3ccccc3)ccc2n1-c1ccccc1 10992614 OHKKMLTUDYLBEM-IBGZPJMESA-N 452.514 4.826 30 40 JJEB O=C(/C=C/c1cccs1)/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21 15906604 KJOLARBFTLFLNA-FAUWKVAPSA-N 471.323 4.795 30 40 JJEB COc1ccc(CC/N=C(\C)c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)cc1OC 15930303 WYFVOXVAMZSCEW-UVHMKAGCSA-N 490.507 4.863 30 40 JJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc1 16661819 HOUMUCHJDBIVGQ-SIHNDCSESA-N 499.658 4.654 30 40 JJEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 96309649 WJPRRPKPLASWDU-XMMPIXPASA-N 487.556 4.578 30 40 JJEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)c1 102558841 AKIOIELHENSJLE-NPJIAGGLSA-N 489.524 4.852 30 40 JJEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1cccc(Cl)c1Cl 408743124 UUJRBFZNVQKLDW-SJGMLKTKSA-N 471.163 4.522 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3ccccc3F)c(I)c2)nc1 408749108 DNLRTKDAUFSJKX-RMORIDSASA-N 492.248 4.759 30 40 JJEB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Br)c(OCC#N)c(OC)c3)S2)cc1 408783705 ORHBBXAOCJIQOG-SARUNTBLSA-N 474.380 4.522 30 40 JJEB C=CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)C1=O 409074266 SSJQKZNHTGIKGS-WOJGMQOQSA-N 474.332 4.949 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(C)cc2)c(Br)c1 409145540 QFWYLNKFHCZXPF-OAQYLSRUSA-N 498.373 4.801 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409363871 JMYCMHNBATYXCW-MRXNPFEDSA-N 469.998 4.648 30 40 JJEB C=CCOc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 1531225156 UHRGEQMIAVMWRJ-CFRMEGHHSA-N 485.338 4.812 30 40 JJEB Cc1ccc(/N=C2/S/C(=C\c3ccc(O)c(I)c3)C(=O)N2C)cc1 2168296 COKLGYHNCHTQSI-NIQTYAIASA-N 450.301 4.539 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)ccc1O 9354198 MODTUWUZOMIRRN-MRDQGFSESA-N 485.536 4.893 30 40 JJEB CCC(=O)N(c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)s1)C1CC1 9717125 PUKMOBAXECJXJV-UHFFFAOYSA-N 498.609 4.593 30 40 JJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S/C1=N\c1nccs1 9970918 FWCXMTXMXZCFQF-CFLSARGDSA-N 474.917 4.962 30 40 JJEB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OCCCC#N 15009009 RCABXELDXVUKKP-DEDYPNTBSA-N 485.949 4.706 30 40 JJEB C=CCn1c(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nc2ccccc2c1=O 15231174 MRLRJYOPFOWPOA-HXUWFJFHSA-N 467.978 4.550 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccco2)cc1 15920452 HVHJCYGWHUAXLT-DEOSSOPVSA-N 472.497 4.599 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccccc1 20219386 UMALFMDZVVJGLP-QHCPKHFHSA-N 462.546 4.752 30 40 JJEB COc1ccc(C2CC(=O)C(=C3N(Cc4ccccc4)CCN3Cc3ccccc3)C(=O)C2)cc1OC 20800762 POAGOZJEGAQNTK-UHFFFAOYSA-N 496.607 4.949 30 40 JJEB C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(OCc2ccccc2)cc1 24117038 MTPHCBGDBZHHGE-UHFFFAOYSA-N 459.542 4.959 30 40 JJEB COc1cc([C@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)ccc1OCc1ccccc1F 100211706 FJTBWFBFOMEZPB-LJQANCHMSA-N 458.441 4.777 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1C 102714708 CTFGNUKEYXYIHX-NHFXJNLRSA-N 483.318 4.689 30 40 JJEB Cc1ccc(NC(=O)C(=O)[C@H](C(=O)/C=C/c2ccccc2)[C@H]2OC(=O)c3ccccc32)c(C)c1 102984567 YHYNNFTUUWTGOF-XNDYEZDFSA-N 453.494 4.621 30 40 JJEB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C#N)nnc2-c2ccccc2O)c(C)c1 408543861 SCHHPFIDKIXKHW-UHFFFAOYSA-N 455.543 4.859 30 40 JJEB CC(C)(C)C1=NN(C(=O)CCc2ccc3c(c2)OCO3)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1 408562834 DUTFHFXSTYYDCY-QGZVFWFLSA-N 486.384 4.504 30 40 JJEB COCCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(O)c(OC)c2)C2=C1CCCC2=O 408896437 KUTFVYKOYWIJLK-UHFFFAOYSA-N 490.394 4.613 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409355990 DULDBXMGOKAMBT-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 409364325 WHRZDGFEBLYWIO-UHFFFAOYSA-N 469.592 4.845 30 40 JJEB CCOc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531231381 FSZSQTSTBPACFG-KIQCMGJBSA-N 458.356 4.962 30 40 JJEB CC(C)OC(=O)Cn1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 1531385903 ZWOBQIHEFJXZHP-MUFRIFMGSA-N 464.525 4.852 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(F)cc1 9046595 LRBWUXOMXCSRRP-IUKMQXEJSA-N 482.596 4.932 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9461297 LZZMWOGYDPYEKR-JOCHJYFZSA-N 460.442 4.529 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OCC)C2=O)cc(OC)c1OCc1ccc(C)cc1 13880778 QGIXSCQNFKQLPQ-HMAPJEAMSA-N 481.570 4.911 30 40 JJEB Sc1nnc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/C(Br)=C/c1ccccc1 15986202 YIORIQKCVIHNAN-HNYPPXODSA-N 451.353 4.894 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20231564 IXWYSMNRUXZYRO-SANMLTNESA-N 492.616 4.960 30 40 JJEB N#CCCN(C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)c1ccccc1 25389712 QIZGBNIHXUAKEF-UHFFFAOYSA-N 456.527 4.704 30 40 JJEB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)OC(=O)c3ccc(NC(=O)CC#N)cc3)ccc21 32876764 FTLAFJZYEYBIKR-QGZVFWFLSA-N 468.513 4.851 30 40 JJEB C=CCN1c2ccc(C(=O)Nc3ccccc3C(=O)N3CCCC3)cc2-c2ccccc2S1(=O)=O 33271866 RFEADNRYDLHDLL-UHFFFAOYSA-N 487.581 4.537 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)[C@H]3c3ccccc3)c2c1 35165229 IPIAKZSXUICJMK-RUZDIDTESA-N 497.507 4.906 30 40 JJEB O=C(CC(O)(C(F)(F)F)C(F)(F)F)c1ccc(C(=O)CC(O)(C(F)(F)F)C(F)(F)F)cc1 104142497 NZLRTYODYPMSCS-UHFFFAOYSA-N 494.228 4.544 30 40 JJEB Cc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)NC2=S)cc1 408809548 HAOOMWSNAXCCPR-ZVHZXABRSA-N 476.561 4.701 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 408820362 XEKMZACLVPZNPT-MOSHPQCFSA-N 454.504 4.967 30 40 JJEB CCOCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)SC1=Nc1ccccc1 409093848 AWZZGTZTTKJBKB-SIFMURAYSA-N 481.618 4.945 30 40 JJEB C=CCOc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409279470 GYUOHACRCBNINE-UHFFFAOYSA-N 471.311 4.638 30 40 JJEB C/C=C1/C[N@@+]2(CC(=O)c3ccc4c(c3)OCCCO4)CC[C@@]34C(=Nc5c(O)cccc53)/C(=C/O)[C@H]1C[C@@H]42 524730536 MLTMTOKXDNFKBA-MUFQOXEXSA-O 499.587 4.771 30 40 JJEB biogenic CCCO[C@@]1(NS(=O)(=O)c2ccc(Cl)cc2)C(Cl)=C(Cl)C(=O)c2ccccc21 3095699 SVSWPILMOWWQCQ-LJQANCHMSA-N 460.766 4.783 30 40 JJEB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 3209595 MGPRUQLPBLKEPB-UHFFFAOYSA-N 459.637 4.952 30 40 JJEB COc1ccc(NC(=O)/C(=C/N2C(=O)/C(=C/C(C)=C/c3ccccc3)SC2=S)C(C)=O)cc1 8665216 BCAAHXOACTWCSQ-XHRVLCOOSA-N 478.595 4.954 30 40 JJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)O)CC(=O)N2CCC23CC4CC(CC(C4)C2)C3)cc1 9805688 QDPUNZYSGKEVRM-RISMDVGESA-N 484.618 4.876 30 40 JJEB CCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2C#N)cc1 12421209 YWMKQSVHPCUZTD-UHFFFAOYSA-N 466.563 4.920 30 40 JJEB C=CCc1ccccc1OC[C@@H](O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1 12550720 YBHNDXAMSPSSRB-JOCHJYFZSA-N 474.586 4.598 30 40 JJEB Cc1ccc(OCc2nc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCCCN4)c3)cs2)cc1 12699751 UVEAFDJDVOACBG-UHFFFAOYSA-N 498.630 4.534 30 40 JJEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2C3CC4CC(C3)CC2C4)cc1 13527763 IVOUKQVVUOUBGW-UHFFFAOYSA-N 470.551 4.628 30 40 JJEB CCn1c(SCC(=O)Nc2cn3ccccc3c2C#N)nnc1-c1ccc(Br)cc1 32603911 PJOYKEVQLPSLLE-UHFFFAOYSA-N 481.379 4.583 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccs2)cc1OC 35147206 JKKKWFVZVDEPIO-QHCPKHFHSA-N 463.555 4.895 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccco3)cc2)c1 102714797 QWLQAUCUIKAPLB-NPJIAGGLSA-N 474.557 4.540 30 40 JJEB CC(=O)/C(=C\c1ccc(N(C)C)cc1)C(=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 103541897 BSFGLRUTZIARNV-HAVVHWLPSA-N 452.510 4.618 30 40 JJEB CN(C)c1ccc(C(=O)N2N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@@]2(O)C(C)(C)C)cc1 408950167 GNHHISANRCNLGR-MRXNPFEDSA-N 457.390 4.522 30 40 JJEB Cc1ccccc1OCC(=O)N1N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@@]1(O)C(C)(C)C 409000712 FNWLIRCHQYQESW-MRXNPFEDSA-N 458.374 4.530 30 40 JJEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c(I)c2)C1=O 409053970 FENCOTAEPCYIRJ-LDADJPATSA-N 475.307 4.540 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC)c([N+](=O)[O-])c1 409319225 CFQKXXQIGUGIQT-UHFFFAOYSA-N 493.745 4.954 30 40 JJEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCC(=O)Nc4ccccc4)c(OC)c3)C2=O)s1 409336303 NHBCZRWGQFBUIJ-OUBCVXBJSA-N 494.598 4.544 30 40 JJEB COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1cc(OC)c(OC)c(OC)c1)C3=O 1081802633 JQAZHNZKJQBWCE-NIQDBXHUSA-N 488.492 4.778 30 40 JJEB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC(=O)O)cc1 1531384199 FFOSCLYYQYGTQB-OCSSWDANSA-N 492.535 4.817 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1OC 1451125 KGFCJXOHXSUYIN-FQEVSTJZSA-N 499.317 4.546 30 40 JJEB CCOc1cccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 6197086 HWHMWEKYYJPSSM-SIBVEZHUSA-N 477.557 4.637 30 40 JJEB CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 8980289 QUPZXIOKUSKVJQ-JOCHJYFZSA-N 475.568 4.826 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 9124474 QCEFUUISJZKOEB-CWTRNNRKSA-N 452.919 4.903 30 40 JJEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccccc2F)nc1C 9187565 VHXBVEWQFZZYGZ-GTJPDFRWSA-N 492.528 4.900 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1 9271408 RLDVTXOPGXXUKH-NXLSWJSLSA-N 468.569 4.768 30 40 JJEB Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2cccs2)n1C 9465874 XZLNXZYFXMMWAH-UHFFFAOYSA-N 466.592 4.514 30 40 JJEB CSc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCOCC2)cc1 9483136 WKWXPGCIVYYAMT-MHZLTWQESA-N 491.657 4.884 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccc(Cl)c(Cl)c3)nc12 12554242 QTOJRFLOEQKPEK-UHFFFAOYSA-N 460.390 4.762 30 40 JJEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)ccc1OCC(C)C 16713872 QUQFZTQMDSHSJK-DEOSSOPVSA-N 468.569 4.699 30 40 JJEB CCN1C(=O)/C(=C/Nc2ccccc2)S/C1=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 18207114 RJKLMVFGIBFCOY-MXQULWKESA-N 466.548 4.950 30 40 JJEB CCN(CC)C(=O)c1c(C)nc(S[C@@H](C)C(=O)NCc2cccs2)c(C#N)c1-c1ccco1 32776243 VTVSGKOVTFXMQW-INIZCTEOSA-N 482.631 4.862 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2cccs2)nc1C 102696299 DXNNCJMYNPKHRP-IBOXJLQUSA-N 488.974 4.969 30 40 JJEB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(-c4ccccc4C#N)o3)C(=O)O)n[nH]2)c1 408633788 PLWMXTRRATUIDB-MTJSOVHGSA-N 474.498 4.838 30 40 JJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 408750885 SYUBIYCIWRIIRD-RMORIDSASA-N 457.830 4.585 30 40 JJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC 408774430 WWCAVUPWLNWGGJ-WOJGMQOQSA-N 499.361 4.696 30 40 JJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1 409092139 VPADFVAXHGSMIB-AZXYCULQSA-N 467.352 4.959 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1 409350419 RJKWQDDRZOVONL-MRXNPFEDSA-N 469.998 4.648 30 40 JJEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)OCC 1531382821 NJZFWXSYGDDEJE-UXHLAJHPSA-N 497.551 4.625 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Br)OCO2 2063604 BAXFFCIYTOWZQQ-HXUWFJFHSA-N 476.367 4.735 30 40 JJEB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CCC3)c1 8414751 BIOSGXRFRMSKSS-HSZRJFAPSA-N 454.473 4.589 30 40 JJEB COc1ccc(Nc2nc(N/N=C/c3ccccc3OC)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 8872710 WNBLDWWFSXBJGI-MFKUBSTISA-N 486.492 4.730 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 9066544 YQRIPKUOBZYCNV-IUKMQXEJSA-N 480.605 4.638 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9235256 NQYSVTHCVBVYMV-LJQANCHMSA-N 450.447 4.820 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccc(C(C)(C)C)cc1 16866200 XWRIXJDOGRWNEL-KRWDZBQOSA-N 475.618 4.895 30 40 JJEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 20058951 FRBGVGPLGMAQAG-BCHFMIIMSA-N 468.557 4.741 30 40 JJEB C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)C2CCCCC2)cc1 20157419 WBQNRPXZWCYYOW-IWIPYMOSSA-N 478.412 4.670 30 40 JJEB O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1cc(-c2ccco2)nc2ccccc12 35526393 UZPKBNJTSVQUAL-UHFFFAOYSA-N 488.569 4.998 30 40 JJEB O=c1[nH]c(O)c(/C=N/c2nc(-c3ccccc3)sc2-c2ccccc2)c(=O)n1-c1ccccc1 100856082 RMCHPEWUZIGISX-JVWAILMASA-N 466.522 4.773 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccco2)cc1 102514065 CIIWCDBCFMHHRB-LFVOPCPISA-N 496.541 4.636 30 40 JJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(F)cc1 102866096 HMWAYOBSKKSKCL-CZNAVJSXSA-N 488.559 4.696 30 40 JJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)s1 102879112 DBQNALWELZAHMI-LFVOPCPISA-N 451.523 4.909 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(F)cc1 102890869 XBKBJIUZVQFKDN-NXLSWJSLSA-N 468.569 4.624 30 40 JJEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCC(=O)Nc1ccccc1 408594164 GLQJMAKZMGIHJN-MZJWZYIUSA-N 494.345 4.898 30 40 JJEB C/N=C1/S/C(=C/c2cc(Br)c(OCc3ccccc3F)c(OC)c2)C(=O)N1C 408930626 ZRQKNMSTFUQMGV-MDRWVBAWSA-N 465.344 4.708 30 40 JJEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2ccc(Br)cc2)NC1=O 409105418 NHVWZQQPIGEAIM-NDENLUEZSA-N 488.407 4.958 30 40 JJEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O 409320500 BMSXYOJESFVLLQ-LBPRGKRZSA-N 489.326 4.567 30 40 JJEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)NCc1ccccc1 687787 ICFPGIZHCTVQMV-UHFFFAOYSA-N 459.040 4.959 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC(C)=O)cc1 1427474 KAPQGIUOKOUHRH-UZUQRXQVSA-N 451.544 4.598 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccc(F)cc1)C(=O)[C@]2(NC(=O)c1ccccc1F)C(F)(F)F 2245375 TZQLOSLAYWDACG-DEOSSOPVSA-N 492.444 4.681 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1 8903241 OIOITTWZRKTDAO-QHCPKHFHSA-N 479.964 4.994 30 40 JJEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 9272951 GGMBCJLEYIQFCH-HKUYNNGSSA-N 476.754 4.860 30 40 JJEB C=CCn1c(C)cc(C(=O)C[C@@](C#N)(C(=O)OCC)c2ncc(C(F)(F)F)cc2Cl)c1C 9417856 AJYMHHLCBZFTIO-NRFANRHFSA-N 467.875 4.956 30 40 JJEB CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1O 9762402 BEQQSKJCJFDMOE-SIJSFFJVSA-N 456.926 4.675 30 40 JJEB COCc1cc(C)nc2sc3c(=O)n(/N=C/c4ccc(OC)cc4)c(CC(C)C)nc3c12 12445628 XZTGYSZOBNLRGW-BRJLIKDPSA-N 450.564 4.550 30 40 JJEB CCS(=O)(=O)c1ccc2c(c1)N/C(=C/C(=O)c1sc(-c3ccccc3)cc1C)C(=O)O2 15225452 MCZOETQYSMTNRT-QGOAFFKASA-N 453.541 4.615 30 40 JJEB CCc1ccc(C(=O)/C=C/n2cc(-c3nnnn3-c3ccc(C)cc3)c(=O)c3ccccc32)cc1 16161435 LXYSAGWBUPQVHG-WUKNDPDISA-N 461.525 4.869 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc([N+](=O)[O-])c1 20149805 GTKXFWKMEQHQMU-HSZRJFAPSA-N 477.517 4.651 30 40 JJEB COc1ccc(CN/N=C/c2cc(C)n(-c3ccc(Br)cc3[N+](=O)[O-])c2C)cc1OC 20196735 FYNKXTUWVYGRBH-DHRITJCHSA-N 487.354 4.906 30 40 JJEB C=CCn1c(Cc2csc(NC(=O)c3ccc(N4CCC[C@@H](C)C4)c([N+](=O)[O-])c3)n2)n[nH]c1=S 25681916 TVZZBKBARHJZRV-CQSZACIVSA-N 499.622 4.571 30 40 JJEB O=C1[C@@H](C(O)(C(F)(F)Cl)C(F)(F)Cl)CCC[C@@H]1C(O)(C(F)(F)Cl)C(F)(F)Cl 73353215 QKONRKQREILPSO-WHFBIAKZSA-N 496.005 4.760 30 40 JJEB O=C(Nc1ccccc1)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1 102652339 OSCLIWCDRQTTCA-XOFWUJAUSA-N 477.517 4.715 30 40 JJEB C#CCOc1ccc(Br)cc1/C=C1\S[C](Nc2cc(Cl)ccc2OC)NC1=O 408813919 FWNUZKJEHQBYBQ-UHFFFAOYSA-N 478.775 4.886 30 40 JJEB C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OCc1ccccc1 408901787 CEWNKGBRHWXWOZ-JLPGSUDCSA-N 454.551 4.773 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3cccc(Oc4nc(Cl)ncc4F)c3)S2)cc1 409067719 ZCKPIZVMDAGLTH-YVLHZVERSA-N 456.886 4.962 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OCC)c1OCc1ccccc1 409072046 AKMIPMRLFITWCN-HINJULBWSA-N 481.570 4.991 30 40 JJEB CC[C@H](C)Oc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409299936 WDIHRPMGNZODML-ZDUSSCGKSA-N 474.355 4.544 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409346434 NYMYAKAHGXYODE-IBGZPJMESA-N 463.607 4.611 30 40 JJEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccc(C(=O)O)cc1 661951 JZGZNGXDIPNECA-UHFFFAOYSA-N 473.525 4.673 30 40 JJEB Ic1ccc(/C=N/n2c(SCc3ccccc3)nnc2-c2cccnc2)o1 716112 BBWDPTJWBLDZJD-WSDLNYQXSA-N 487.326 4.712 30 40 JJEB C=C(C)CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1242943 XCBFYUUSTWNGKY-GOSISDBHSA-N 466.632 4.920 30 40 JJEB Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 2198602 PROVJYZTXUYQKR-VULFUBBASA-N 461.934 4.535 30 40 JJEB Cc1ccc(C(=O)/C(=C\Nc2cc(Cl)ccc2C(=O)O)c2nnnn2-c2ccc(C)cc2)cc1 8445463 CWXCXRXQUKAIBI-KGENOOAVSA-N 473.920 4.967 30 40 JJEB Cc1cccc(C)c1-n1nnnc1S[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 9727989 FXLNGJTUNMQVOC-OAHLLOKOSA-N 452.609 4.601 30 40 JJEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/C(c1ccccc1)c1ccccc1 12311792 IWOHGWNJHNHDIG-XIEYBQDHSA-N 466.563 4.855 30 40 JJEB N#CCCN(C(=O)CSc1ncc(-c2ccccc2)n1C[C@H]1CCCO1)c1ccc(F)cc1 12535190 ATYLJKMELYEZCW-JOCHJYFZSA-N 464.566 4.907 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 16734382 PTGOYNMNRDPDEW-QFIPXVFZSA-N 460.442 4.531 30 40 JJEB O=C(/C=C\c1ccccc1)CC1=N[C@@H]2NN(c3ccccc3)C(=O)C2=C1CC(=O)/C=C/c1ccccc1 17142973 UHSXOCZMZZRUJK-HLDCZDHRSA-N 487.559 4.960 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(-c3ccccc3)cc2)cc1OC 18199053 OPPZMPKNTGFNOC-KDYSTLNUSA-N 493.567 4.960 30 40 JJEB COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)cc1OC 19866191 DBQPLZZVZIOYBC-BVYAJCBJSA-N 485.492 4.585 30 40 JJEB biogenic CCOC(=O)c1sc(NC(=O)CSc2nc3c(cc2C#N)CCCCCC3)c(C#N)c1C 37866209 FJGFNKXGFDFUNI-UHFFFAOYSA-N 468.604 4.761 30 40 JJEB aggregator CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1 102513757 YKRNJZZYZCASDL-NPJIAGGLSA-N 464.606 4.576 30 40 JJEB Cc1ccc(CN(CC(=O)Nc2cccc(C#N)c2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 226042021 AVYJVDOSTMRKDD-UHFFFAOYSA-N 461.587 4.622 30 40 JJEB C=CCOc1c(Br)cc(/C=N\Nc2ncccc2[N+](=O)[O-])cc1Br 409089957 PJZZDHLGHPSPCF-OCKHKDLRSA-N 456.094 4.526 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409240587 LJAZUWGQIFVKFV-PXLXIMEGSA-N 498.557 4.984 30 40 JJEB C[C@@H](Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1)C(=O)O 409300477 WWZWBPSWHXSFKW-MRXNPFEDSA-N 453.454 4.544 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC 409319845 MNWJCANSARIXCZ-AWEZNQCLSA-N 457.372 4.629 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409355993 DULDBXMGOKAMBT-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409356149 FFOTUPLPPSJLTQ-HSZRJFAPSA-N 477.634 4.939 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1c(OCc2cccc([N+](=O)[O-])c2)ccc2ccccc12 409363559 WNYZMNKHOGRODD-UHFFFAOYSA-N 466.453 4.625 30 40 JJEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cc(Br)c1OCc1ccccc1 936860 PYYFFOWBVSDRFE-OAQYLSRUSA-N 481.350 4.650 30 40 JJEB C=CCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1831009 RQMNHJUZNIKSNP-QGZVFWFLSA-N 452.605 4.779 30 40 JJEB CCOC(=O)C1=NN(c2cccc(OC)c2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2431666 IGRUNVAOZKMXLZ-QHCPKHFHSA-N 469.588 4.810 30 40 JJEB CCOC(=O)c1c(C)nc(SCC(=O)Nc2cccs2)c(C#N)c1-c1scnc1C 2729541 PIVFYCVYNNLGKQ-UHFFFAOYSA-N 458.590 4.663 30 40 JJEB CCOC(=O)c1c(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)sc2c1CCCC2 3154868 VDFSOLKBQJJZJP-MRXNPFEDSA-N 499.351 4.937 30 40 JJEB COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1 9075958 WKTKYWLCLJOWNZ-PQHDRGKASA-N 459.571 4.898 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nnc1-c1ccc(C(C)(C)C)cc1 9714096 IMEQAUGNESXTMU-UHFFFAOYSA-N 476.562 4.939 30 40 JJEB COc1ccccc1-n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2ccccc2c1=O 13137428 QGMTWBZCVLYJBJ-UHFFFAOYSA-N 476.945 4.650 30 40 JJEB COc1ccc(/N=C2\c3ccccc3C3=NC(=O)N[C@@](c4ccc(OC)cc4)(C(F)(F)F)N32)cc1 14092642 JCFLKLOKPTZWFQ-ZFPFFWPSSA-N 480.446 4.983 30 40 JJEB COc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)CC1 14196326 GNEDZRXVAQEJEM-GOSISDBHSA-N 466.651 4.540 30 40 JJEB CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)o2)cc1 21799809 ZGFDWIBKYBTJFI-LFYBBSHMSA-N 462.937 4.731 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCc3sccc3[C@H]2c2cccs2)n(C[C@@H]2CCCO2)c1C 36441069 PCYHSKLMYFGFPT-UUOWRZLLSA-N 480.659 4.865 30 40 JJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3ccc(Cl)cc3)c3ccccc13)[C@H]1C=C[C@H]2C12CC2 408725218 KBSWDQFKZDIEAB-CZYLSHQASA-N 455.945 4.874 30 40 JJEB COc1ccccc1NC(=O)COc1ccc(/C=N/Nc2ccc3ccccc3n2)cc1OC 409020326 NYJDKHFRYZMSTL-JVWAILMASA-N 456.502 4.716 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3O[C@H](C)C(=O)O)cc12 409296585 UFVGZCIKEHATQX-MRXNPFEDSA-N 483.480 4.552 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409347047 NHTHCCAITYGXLV-LJQANCHMSA-N 463.607 4.611 30 40 JJEB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)NCc1ccccn1 504206560 NSEAYFHZZQUXNV-UICSCKNMSA-N 478.633 4.922 30 40 JJEB C/C=C1/C[N@@+]2(CC(=O)c3ccc(OC)c(OC)c3)CC[C@@]34C(=Nc5ccccc53)/C(=C/O)[C@H]1C[C@@H]42 524731322 STTRPAYBJKVJMG-KBRQCJMPSA-O 471.577 4.921 30 40 JJEB biogenic COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O 1456560 KGCPYAORQSQENU-QMHKHESXSA-N 453.560 4.776 30 40 JJEB CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1 2727171 CGFIHHSTMNCYRO-IQGLISFBSA-N 495.597 4.807 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2OC)nc2sc3c(c2c1=O)CCCC3 3516204 KLNDZDKYVKMGRU-CQSZACIVSA-N 455.605 4.651 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 9008455 MANNAECTAHJGGY-JBCNATCCSA-N 475.372 4.542 30 40 JJEB N#Cc1c(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)sc2c1CCC2 9056144 PIMKVOJPMXXIAN-UHFFFAOYSA-N 472.599 4.541 30 40 JJEB COc1ccccc1-c1nnc(SCC(=O)N(CCC#N)c2ccccc2OC)n1-c1ccccc1 9666361 YEENQYAPTTWPJD-UHFFFAOYSA-N 499.596 4.990 30 40 JJEB C[C@H](Sc1nnc(Cc2cccs2)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 9727947 SLDSHVJELXFHEH-ZDUSSCGKSA-N 457.650 4.789 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OCC 16734508 BCNJNDMDXHSRLX-XMMPIXPASA-N 476.504 4.797 30 40 JJEB Cc1nc2ccccc2c(C)c1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1 19356698 YBYNDHRESMZPBW-UHFFFAOYSA-N 456.502 4.578 30 40 JJEB O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 25501982 JHNJXFOCPXKIFT-VULFUBBASA-N 496.439 4.908 30 40 JJEB COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)c1 26456459 WFBYLUMOBYDRDV-IQGLISFBSA-N 455.514 4.684 30 40 JJEB C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(OC(=O)c2ccc(C)cc2)cc1 26964040 QBRJYUCZIIJBPO-UHFFFAOYSA-N 487.552 4.907 30 40 JJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccn1 35164689 CVMCQZUXGXZNAN-XMMPIXPASA-N 494.592 4.860 30 40 JJEB O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100534560 XVQMYDZWOXOBMD-UHFFFAOYSA-N 478.088 4.928 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC)cc3)[C@@H]2c2ccccc2)nc1C 102880553 PGOXZNROZVQXJX-NHFXJNLRSA-N 492.553 4.653 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102930200 UXGFBNRLVGXZMR-NPJIAGGLSA-N 472.541 4.891 30 40 JJEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N/c1ccc(N2CCOCC2)cc1 103459498 MQLSEJPYPJOHGG-DIQLGICBSA-N 482.631 4.526 30 40 JJEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1 408528159 CTJNWLSOZIJASR-ZHZULCJRSA-N 470.959 4.999 30 40 JJEB Cc1nnc(S/C(=C\c2cc(Br)ccc2OCc2ccccc2C#N)C(=O)O)o1 408632021 ALRCTFDJTXIFGA-NVMNQCDNSA-N 472.320 4.809 30 40 JJEB Cc1cc(I)ccc1/N=C\c1cc(Br)c(N2CCOCC2)o1 408855616 HGKFGRMVILEBAX-GRSHGNNSSA-N 475.124 4.542 30 40 JJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(I)cc2)C1=O 409000714 ZTTIXAUYOKSABX-VBKFSLOCSA-N 477.323 4.835 30 40 JJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc(Br)cc1 409142844 DOMIRKRJTVPOKM-VJKRPUOMSA-N 457.327 4.675 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1C 409309033 AHDXEKGMELASGQ-UHFFFAOYSA-N 483.410 4.529 30 40 JJEB CC(C)(C)c1ccc(/N=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1 409370788 UFSNIDSPAKFTJD-MYYYXRDXSA-N 459.384 4.735 30 40 JJEB C/C=C1/C[N@+]2(CC(=O)c3ccc4c(c3)CCN4C(C)=O)CC[C@@]34C(=Nc5ccccc53)/C(=C/O)[C@H]1C[C@@H]42 524729044 AOEXHKHPSMCYAC-NPORWAJZSA-O 494.615 4.813 30 40 JJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)c(C)c1 1531226853 KJRMUNKXEPZWRK-MFKUBSTISA-N 453.384 4.902 30 40 JJEB N#Cc1ccc(C(=O)N(CCCCN2C(=O)c3ccccc3C2=O)c2ccc(F)cc2F)cc1 1772125 XUWJDOGVIKOJJO-UHFFFAOYSA-N 459.452 4.560 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)[C@@]2(NC(=O)c1ccccc1F)C(F)(F)F 2389392 HUYYZIQXTAYAQZ-HSZRJFAPSA-N 478.417 4.686 30 40 JJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5OC)nc4c32)cc1 2423449 RYKBPLGNFJCFLO-QFIPXVFZSA-N 482.540 4.976 30 40 JJEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c1 9353979 CPXUXTHKXQVWMD-BVZFJXPGSA-N 479.573 4.804 30 40 JJEB CCOc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc(Br)c1OC 9397509 BMPXSVOABUFOHT-IZZDOVSWSA-N 494.407 4.537 30 40 JJEB COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 14606514 UKFAXYITSUFSOC-DEOSSOPVSA-N 453.608 4.517 30 40 JJEB N#CC1(NC(=O)CSC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)CCCCC1 15280151 DAWSDUYINNCZIT-RCCKNPSSSA-N 462.550 4.645 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC 16805801 GXDHHXOAOBZZRY-XMMPIXPASA-N 484.568 4.543 30 40 JJEB O=C(/C=C\c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1)c1ccc(Cl)cc1 17213589 IVWIVEDYHIYVKO-NVNXTCNLSA-N 460.961 4.964 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1F 20569651 UCECTPQPSJGOAW-XFEVJDRUSA-N 469.553 4.705 30 40 JJEB Oc1c(C(O)(C(F)(F)F)C(F)(F)F)cc(Cl)cc1C(O)(C(F)(F)F)C(F)(F)F 33355234 CUCULWKIVIMBBT-UHFFFAOYSA-N 460.598 4.670 30 40 JJEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(/C)c1cc2ccccc2o1 33546276 JKTKLCZAIZPFSQ-IWIPYMOSSA-N 480.502 4.987 30 40 JJEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(/C)c2ccc(Cl)s2)c([N+](=O)[O-])c1 33671766 WTNLENVXSXZPOY-MTJSOVHGSA-N 480.955 4.955 30 40 JJEB CO[C@H]1C[C@@H]2/C=C(C)\C=C\C=C/C(=O)N[C@@H](c3ccccc3)C/C=C/CC[C@@H](O)CC(=O)C2=C1O 33849203 PLQKHNPZPRTISL-GSKPZPAGSA-N 477.601 4.810 30 40 JJEB in-vitro C=CCNC(=O)c1ccccc1NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl 44948963 ZGHHRXTXRUSIGB-UHFFFAOYSA-N 483.977 4.617 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 102862393 OZQRCFCPYYFNPG-NPJIAGGLSA-N 472.541 4.891 30 40 JJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)s1 102929670 JESMBRDUQTVVLA-UYTDBDHRSA-N 490.766 4.889 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1cc(Br)ccc1O 408600107 USKPHZCBTYQQRC-UHFFFAOYSA-N 477.359 4.778 30 40 JJEB CCN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1ccc(C(=O)O)cc1 408959613 BYUIVPIBOXOROZ-JUQJSGDGSA-N 460.559 4.865 30 40 JJEB COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c([N+](=O)[O-])cc1OCc1ccccc1 409215606 CERYCKCSDPOEDU-UVHMKAGCSA-N 490.541 4.715 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc2ccccc12 409353544 MZHUWBBXISXAMC-UHFFFAOYSA-N 471.586 4.587 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409357493 IORNCUPILKQMJE-AWEZNQCLSA-N 490.416 4.993 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(OC)cc1 1531329113 CPVCUQCWYPTMRK-MFKUBSTISA-N 465.351 4.793 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C)cc2)cc1OC 1413334 QPWXYLACCAKDGS-HSZRJFAPSA-N 463.555 4.895 30 40 JJEB C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2scc(-c3ccco3)c2c1=O 2635793 HJAPPBGKTFQSLV-UHFFFAOYSA-N 463.584 4.581 30 40 JJEB COC(=O)c1cc(O)c2c(c1C(=O)OC)C[C@H]1[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]21C 8615957 RISQLSDJKWUXJZ-XBPVHVAISA-N 452.547 4.511 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@@H]2c1ccccn1 9393843 QQIYVVLYPONNOS-HXUWFJFHSA-N 462.550 4.797 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(Br)cc3)C(C)=C2C(=O)OC)cc1OC 9846954 ASIGDEGFPJJLOL-UYRXBGFRSA-N 484.346 4.900 30 40 JJEB C[C@H](Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)C(=O)Nc1sccc1C#N 9884988 IZFVTAQIVNJKBQ-HNNXBMFYSA-N 489.582 4.775 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20229193 HSHGDMDBJOENDD-XMMPIXPASA-N 466.553 4.701 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20234380 SUDQGBZHMPNUSZ-DEOSSOPVSA-N 468.569 4.925 30 40 JJEB C=CCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2cc3c(cc2c1=O)OCO3 33130621 YRVFTLCGSRNHDJ-UHFFFAOYSA-N 488.447 4.672 30 40 JJEB CCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc2C#N)cc1 36627944 HJBBYISDTUXYEZ-KRWDZBQOSA-N 466.563 4.776 30 40 JJEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc(C)ccc1OC 59176551 DRIMWIOSCLRGST-UHFFFAOYSA-N 452.580 4.708 30 40 JJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)ccc1OC(C)C 102377725 RJDNMABUOIBSJK-SBXHHDGASA-N 487.512 4.707 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 102502168 ODNXHUABOKUXLZ-NXLSWJSLSA-N 450.579 4.547 30 40 JJEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1 102644461 CNHDSVWQPPIAJS-CRJQIMHWSA-N 462.590 4.507 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)c1 102887224 ZKLVZEXZUIXKLA-CZNAVJSXSA-N 485.536 4.869 30 40 JJEB CCCCc1ccc(/N=C/c2cc(I)c(OCC(=O)O)c(OC)c2)cc1 139445782 YAWAVFZJOXZHEO-WSDLNYQXSA-N 467.303 4.856 30 40 JJEB C=CCSc1nnc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)s1 223757363 JEWRTMGRNFZSBU-UHFFFAOYSA-N 495.051 4.612 30 40 JJEB C#CCOc1ccc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)cc1OCC 408630712 CEQHLWGWMATRKH-NDENLUEZSA-N 485.949 4.762 30 40 JJEB C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccc(C)c(C)c4)C3=O)c2C)cc1 408852123 ILKFPFIVXHLPQX-PCLIKHOPSA-N 469.541 4.942 30 40 JJEB C=CCOc1c(Br)cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1OCC 409085791 ZIUQQIYVNBDZCE-ATVHPVEESA-N 465.413 4.803 30 40 JJEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1OC 409342088 DEYIKWMGBKEGGN-LDADJPATSA-N 474.401 4.871 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OC 678637 IWYAMGDQQATQPW-DWXRJYCRSA-N 477.557 4.637 30 40 JJEB Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12 2247392 VLRQFAFMGDNXIY-VTNSRFBWSA-N 473.540 4.503 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)cc1OCC 8845443 LFSFELTYZMPTPM-AREMUKBSSA-N 477.561 4.718 30 40 JJEB COc1ccc(Br)cc1/C=C1\Oc2c(ccc3c2CN(Cc2cccnc2)CO3)C1=O 8993494 SLMGJQSYQBIKJM-YVNNLAQVSA-N 479.330 4.821 30 40 JJEB CCOc1cc(/C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)ccc1OCc1ccccc1C#N 9233092 XKYSRVWZYPXYGW-OKKNVBBTSA-N 499.474 4.717 30 40 JJEB N#CCCN(C(=O)CSc1nc2scc(-c3cccs3)c2c(=O)[nH]1)c1ccc(F)cc1 9376199 GVSKKWQJVIPWIB-UHFFFAOYSA-N 470.576 4.891 30 40 JJEB C=CCOc1cccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)c1 11914976 QIOOAHHLUGCDBK-SANMLTNESA-N 452.514 4.796 30 40 JJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Br)cc1 17085091 DWOPKRKUQPKSGP-DJUDNFEDSA-N 462.344 4.735 30 40 JJEB CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Br)c1OC 20033855 HIOXYBVIRGVSLL-IBGZPJMESA-N 484.346 4.598 30 40 JJEB COc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2)cc1 100865832 GRHRDDLVMYFUJB-SMIHKQSGSA-N 485.565 4.558 30 40 JJEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 102528566 OAWGGMWGDOZBQK-UUALVTFQSA-N 491.547 4.986 30 40 JJEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102732719 MQGRKTUFFPDSSO-HOGKFDNTSA-N 497.334 4.782 30 40 JJEB CCOCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(OC(F)F)cc1 102961953 RPDOEXPXJBYYKR-YBMZVYAVSA-N 495.523 4.814 30 40 JJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1cccc(Cl)c1C 103649868 RTDFDRIPUPZVIN-GOTYSUTNSA-N 458.927 4.703 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1O 409277607 BKRFCDSMSUXBBV-UHFFFAOYSA-N 485.563 4.725 30 40 JJEB C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1O 409335435 WYPSUYIVAHUZDT-UHFFFAOYSA-N 470.367 4.827 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc1OCC 409345506 JIFQBELWYDZJSR-HYARGMPZSA-N 466.559 4.942 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2scc(-c3ccc(C)o3)c2c1=O 2886847 LLTZFNMGCZAKOT-UHFFFAOYSA-N 495.582 4.730 30 40 JJEB N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 8783548 BUEDIFYPNFRDKX-UHFFFAOYSA-N 453.530 4.930 30 40 JJEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCc1ccc(Br)cc1 9261125 VLZNBKLTZPLAQT-UHFFFAOYSA-N 457.397 4.757 30 40 JJEB C=CCn1c(SCC(=O)NC(=O)NCC)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 9397821 MEJWEZMCCUKEDM-UHFFFAOYSA-N 486.601 4.593 30 40 JJEB Cc1c(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)c(=O)n(-c2ccccc2)n1C 9460839 MJJQHLLHEGKTRP-DEOSSOPVSA-N 499.954 4.921 30 40 JJEB COc1cc2c(cc1OC)[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)C1=C(CC(C)(C)CC1=O)N2 18197582 KIIKQTLWPRDPHP-QFIPXVFZSA-N 452.463 4.541 30 40 JJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1 101294315 ORCPLBBAOSHBEX-UUALVTFQSA-N 497.547 4.687 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102513284 VYASGSHPROKQEV-NHFXJNLRSA-N 464.474 4.972 30 40 JJEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc1 102930715 WGGWHZJWHDDERD-CJJGVWJISA-N 478.633 4.966 30 40 JJEB Cc1cccc(NC(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2c[nH]c3ccccc23)c1 103617975 NIYCUNWIXLDQOA-HPNDGRJYSA-N 458.434 4.748 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)cc(Br)c1OCc1ccccc1 226694065 AFTJQLPUITVNHR-QUCFZANVSA-N 495.373 4.568 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccc(OC)cc2)c1C 408797868 SWLJETKLWTUGGB-DEOSSOPVSA-N 454.526 4.844 30 40 JJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1ccccc1 408928471 BRAFLCQBCCAUKO-WNEPPRNQSA-N 461.381 4.959 30 40 JJEB CCOC(=O)COc1cc(Br)c(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OCC 409070613 CSRVHXOYZOYNJH-YCPBAFNGSA-N 490.276 4.650 30 40 JJEB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 409362985 HWAQTFHHBBANKR-UHFFFAOYSA-N 467.620 4.554 30 40 JJEB COC(=O)c1ccc(Cn2cc(/C=C3\SC(=Nc4ccccc4)NC3=O)c3ccccc32)o1 409394317 YQVLQDULBIVBDJ-XKZIYDEJSA-N 457.511 4.961 30 40 JJEB Cc1ccc(Sc2oc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Br)cc1 409409736 WQFWMPMKLNUWEV-DSIZOQBWSA-N 457.349 4.643 30 40 JJEB C[C@H](Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br)C(=O)O 1531383629 OPQFLCXMLISVJI-IXORVSQSSA-N 492.329 4.560 30 40 JJEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 2364508 RNGOJZVMKIKVCC-UHFFFAOYSA-N 463.426 4.918 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2765329 GGAWASQNOTUBQO-AVRWGWEMSA-N 476.529 4.918 30 40 JJEB C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 4008714 YOUQBGAPVJKKRC-JOCHJYFZSA-N 493.361 4.659 30 40 JJEB CCCCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc(O)c2)c1 5918870 DLMBSHGSAYDDNL-XMMPIXPASA-N 458.514 4.745 30 40 JJEB CCOc1cccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 6197099 HWHMWEKYYJPSSM-AFMDSPMNSA-N 477.557 4.637 30 40 JJEB C=CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nc2scc(-c3ccco3)c2c1=O 8668750 YTRWCEZBQQVUCR-UHFFFAOYSA-N 452.513 4.608 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1ccc(C(C)C)cc1 9174061 DPFUMNWCDLQLON-GAPOMRBKSA-N 488.632 4.920 30 40 JJEB N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)s2)cc1 9544672 PZGJYNBLISSEAK-IBGZPJMESA-N 452.561 4.512 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)nnc1[C@H]1COc2ccccc2O1 14077861 IYSVVJDGTCPTLS-IFXJQAMLSA-N 456.955 4.749 30 40 JJEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc1OC 16753708 JMBROKNREBQSLB-DEOSSOPVSA-N 454.482 4.507 30 40 JJEB CCOC1(OCC)[C@H](/C=C/c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OCC)OCC 19944896 MGSIIHRFMAUAKD-QBMDHWCPSA-N 499.629 4.604 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 20265120 RCWYNSHGUTXOFY-XMMPIXPASA-N 464.606 4.913 30 40 JJEB N#Cc1ccccc1CSCCNC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 32862328 JNQCWTCGZFBAAZ-UHFFFAOYSA-N 497.974 4.781 30 40 JJEB CCCCCCCCCCOc1ccc(-c2c(=O)n(OCC(=O)OCC)c3ccccc3[n+]2[O-])cc1 100901057 NEOJITXOTRJLMG-UHFFFAOYSA-N 496.604 4.813 30 40 JJEB COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2ccc(Cl)cc2C)C(=O)N1C 101650501 MVIATMBGJLYCIX-OVJLLXBISA-N 452.363 4.901 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccccc3F)cc2)c1 102734950 SGFLWGQMDSFOCR-CJJGVWJISA-N 488.559 4.696 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cc(F)ccc1C 108177880 JOMOFTHXKUTYFZ-UHFFFAOYSA-N 456.543 4.538 30 40 JJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)Nc1ccccc1 408908165 BIMXECBCMRYXCW-CFRMEGHHSA-N 499.321 4.829 30 40 JJEB CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)S/C1=N/c1ccc(N2CCCCC2)cc1 408929209 IIHNGGPFDZZHGF-KLCORTCGSA-N 466.607 4.730 30 40 JJEB Cc1ccccc1OCC(=O)N1N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@]1(O)C(C)(C)C 409000711 FNWLIRCHQYQESW-INIZCTEOSA-N 458.374 4.530 30 40 JJEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)O 409050270 TVYJWHZDJIJJKH-UHFFFAOYSA-N 481.589 4.864 30 40 JJEB C#CCOc1c(I)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OCC 409096645 KSOACAMSLUCGOW-YSURURNPSA-N 489.235 4.562 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccccc3Cl)cc2Br)C1=O 409142390 KEQPBMPZPHZZAC-RQZCQDPDSA-N 477.742 4.769 30 40 JJEB COc1ccc(Br)cc1/C=C1\SC(=NC(=O)c2ccc(Cl)cc2)NC1=O 409147952 XALAKFLQNQHYNN-DHDCSXOGSA-N 451.729 4.511 30 40 JJEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(N2CCOCC2)cc1 409316929 NSRBHLZTRPEJLF-UHFFFAOYSA-N 495.421 4.926 30 40 JJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 409361965 RMGBKFUBKLDWPB-UHFFFAOYSA-N 478.496 4.801 30 40 JJEB O=C(NC[C@H]1CCCc2ccccc21)N1C[C@@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F 1563511419 NLTWZTIHSRJNOA-YUELXQCFSA-N 456.377 4.919 30 40 JJEB C=CCN(CC=C)CC(=O)Nc1ccc(-c2nc3cc(NC(=O)CN(CC=C)CC=C)ccc3o2)cc1 713837 MGVBLJJKQAZXFC-UHFFFAOYSA-N 499.615 4.720 30 40 JJEB CCOc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(OC)c(OC)c3)S2)cc1 1011476 FWZRCPIJMIBZTM-BOPFTXTBSA-N 463.353 4.757 30 40 JJEB COc1ccccc1-n1cnnc1S[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 9788869 FEXRUBNKKRHGIP-AWEZNQCLSA-N 453.593 4.597 30 40 JJEB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 9850701 CHOSNIIZBOBXBQ-YIGGXCJMSA-N 483.924 4.843 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC 13567244 LJZOVXJXSYOFEA-DXPJPUQTSA-N 473.573 4.816 30 40 JJEB Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cnn1-c1ccccc1 20192943 LQWDWLBQOPMURZ-JOCHJYFZSA-N 499.398 4.627 30 40 JJEB CCCCc1nc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(C#N)c2c1CSC(C)(C)C2 20357926 CTWKJEVADOWQQI-UHFFFAOYSA-N 498.718 4.683 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccccc2F)c(C)c1 26503145 RIYVWGLCCZOFOT-XMMPIXPASA-N 458.489 4.872 30 40 JJEB Cc1cc(C)cc(OCC(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)C(F)(F)C(F)(F)F)c1 27842869 SELIIEMHOZNCSB-IBGZPJMESA-N 492.391 4.840 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccc(O)cc2)c1 35163999 BBXCQOGWSKYGRT-AREMUKBSSA-N 498.535 4.712 30 40 JJEB CC(C)C[C@@H](NC(=O)Cn1cc(C#N)c(=O)c2cc(Br)ccc21)c1ccccc1 78404356 XTDQMFODKSHQKZ-HXUWFJFHSA-N 452.352 4.539 30 40 JJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCOC)cc1 102705205 BKGVQXPVNZAAAM-NXLSWJSLSA-N 451.563 4.660 30 40 JJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)ccc1OC(C)C 102710054 RLQWZDUTZXWWER-ZHHPLPSFSA-N 470.997 4.809 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(C)cc2)nc1C 102799259 WWQKRXCBNKCITH-LFVOPCPISA-N 462.527 4.563 30 40 JJEB C=CCOC(=O)c1cc(I)c(OCc2ccc(C)cc2)c(OCC)c1 216833746 AHYMEOCNIBUALY-UHFFFAOYSA-N 452.288 4.920 30 40 JJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(I)cc(OC)c3OC)S2)cc1 408754780 RRHGEUGCSZKVNO-YVLHZVERSA-N 494.354 4.762 30 40 JJEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OC(=O)c1ccc(OC)cc1 408887912 SBTYYUCQTIONNA-BRJLIKDPSA-N 470.869 4.716 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 1528849658 HUSZMYBYCYCRQN-ZAKGEKGZSA-N 478.548 4.814 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(CCOC)c1C 1531297054 HMCHKVMRNSSKKY-KIQCMGJBSA-N 459.388 4.619 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2ccccc2)c1 1413323 WNQJCQUWANEGGW-VWLOTQADSA-N 473.525 4.533 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc(O)c2)nc1C 3655731 XJLZFKZZCVUKMQ-FQEVSTJZSA-N 488.521 4.665 30 40 JJEB C=CCc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc(OCC)c1O 8452360 UFAOABLZJNPGAP-KZSGMEKTSA-N 466.559 4.930 30 40 JJEB Cn1c2ccc(Br)cc2c2nnc(N/N=C/c3ccc(Br)s3)nc21 8951503 GGPRMCOEYVWHOZ-CNHKJKLMSA-N 466.162 4.549 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccco3)o2)n(Cc2ccc(F)cc2)c1C 9365198 CTUYECJJRCVMSV-UHFFFAOYSA-N 451.483 4.538 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 9425091 ZNOJQJUYDRXOOH-RUZDIDTESA-N 489.524 4.894 30 40 JJEB Cc1cccc(/N=C2\S[C@H](CC(=O)NCc3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)c1 12797639 VTVXSJOKORJHBP-MLNTVTBVSA-N 487.581 4.562 30 40 JJEB Cc1cc(SCC(=O)OCC(=O)Nc2ccccc2SCC#N)c(C)cc1Br 13100860 LUBAMELJPQWVGQ-UHFFFAOYSA-N 479.421 4.956 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccncc1 20230975 NXMAHNKXJRYKJG-HHHXNRCGSA-N 499.611 4.889 30 40 JJEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc(Br)c1OCC#N 59135564 UJHIDENOPCJUIB-GZTJUZNOSA-N 484.281 4.726 30 40 JJEB CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2)S/C1=N/c1ccc(I)cc1 101586806 WKLXVZJPTSZBDU-LRWZUSMTSA-N 493.370 4.580 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 102488510 CGVNQXBKKZVZSU-IUKMQXEJSA-N 464.606 4.972 30 40 JJEB O=C(Nc1ccccc1)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1 102652341 OSCLIWCDRQTTCA-AOKXBXCXSA-N 477.517 4.715 30 40 JJEB CCOc1ccc(NC(=O)COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2OCC)cc1 408574912 GLAYZNNCAAWNID-UHFFFAOYSA-N 471.509 4.964 30 40 JJEB CCOc1cc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)ccc1OC 408749540 QKTDAGKMEAGSBG-LICLKQGHSA-N 480.327 4.590 30 40 JJEB C=CCc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 408930170 SVHFFDVGEDTKHP-JEBQXDLDSA-N 467.547 4.833 30 40 JJEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)ON=C3c3ccccc3)cc2Cl)cc1 409076892 BTAHLMWYCUSJOP-UYRXBGFRSA-N 453.903 4.761 30 40 JJEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 409358841 HDCRGDAAOAHEJN-UHFFFAOYSA-N 469.592 4.845 30 40 JJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc(Cl)c([N+](=O)[O-])c3)C[C@@H]1C)C2=O 888088996 BMPJKHIEEMKULN-MLMJSJRWSA-N 493.299 4.838 30 40 JJEB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C#N)c2)n1CCc1ccccc1 3258482 GPXHZBBMXHPVNG-UHFFFAOYSA-N 469.570 4.799 30 40 JJEB COc1ccc(OC)c([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)c1 8741077 YMEFUYHMYUWAIG-CVJKAFSHSA-N 485.492 4.585 30 40 JJEB biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9042070 QHDJXQSMCWGPBS-HXUWFJFHSA-N 479.514 4.850 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(F)cc3)sc2c1 9271129 JQTMZUIGTNKOMZ-IBGZPJMESA-N 450.447 4.820 30 40 JJEB N#CCn1c(COC(=O)/C(=C/c2ccc(Cl)cc2)c2ccc(F)cc2)nc2ccccc2c1=O 9318099 AQVKZDPKWWOKRN-PXLXIMEGSA-N 473.891 4.997 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nc(C(F)(F)F)nc3ccccc23)n(C[C@@H]2CCCO2)c1C 9883386 DRJIJFOQOALDEN-HNNXBMFYSA-N 489.523 4.848 30 40 JJEB C=CCN1C(=O)[C@@]2(OCc3ccccc3N2C(=O)/C=C/c2ccc(OC)c(OC)c2)c2ccccc21 10157833 MFFRFQDYHCXTGB-ZRZXULPWSA-N 482.536 4.666 30 40 JJEB C=CCOc1ccccc1[C@H]1NC(=S)N(c2ccccc2)C(C)=C1C(=O)Nc1cc(C)on1 10353199 KYQNRZRYMVOHRV-HSZRJFAPSA-N 460.559 4.896 30 40 JJEB CCOC(=O)/C(C)=N/Nc1ccc([C@](C#N)(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 11692140 RZUFCMJTWZUFTK-SECKTWPTSA-N 470.485 4.638 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C(C)=O)oc3ccccc23)nnc1[C@H]1COc2ccccc2O1 13165394 MEWSVVFKRMPWSZ-HXUWFJFHSA-N 490.541 4.656 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(Cl)cc2)cc1OC 15920282 SLZZUMQTBQDXRN-JOCHJYFZSA-N 467.905 4.771 30 40 JJEB CCOCCCN1C(=O)[C@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N\c1ccc(C)cc1C 16044892 AHYWGEZNKNJMET-PQHDRGKASA-N 481.618 4.893 30 40 JJEB CCCOc1c(I)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OCC 20196573 AGQDIIXKXZTKGU-ZVHZXABRSA-N 498.361 4.620 30 40 JJEB CC1=NN(c2cccc(Br)c2)C(=O)/C1=C/c1c(C)c(C#N)c2nc3ccccc3n2c1O 100936134 FSANMCKFZIBYGJ-WOJGMQOQSA-N 486.329 4.942 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(O)cc2)cc1C 102537997 CJDCWQZGBVNTPP-IUKMQXEJSA-N 480.605 4.643 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102876850 WQFDQKNXPQUVFW-GHNGSUTGSA-N 498.582 4.715 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(Cl)cc1Cl 102892005 COOBBAJKOWQOCT-NHFXJNLRSA-N 464.345 4.849 30 40 JJEB O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl 226855940 IRMAKNMNCGUTEF-UHFFFAOYSA-N 456.690 4.717 30 40 JJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 408544415 VXNGGMJXGRYSSH-LQKURTRISA-N 489.532 4.650 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408618525 JXLNICKKGUZHFJ-UHFFFAOYSA-N 456.951 4.739 30 40 JJEB CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccccc1C#N 408855406 MPPGSFJVBCORPT-ZVHZXABRSA-N 495.535 4.819 30 40 JJEB CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2Cl)S/C1=N\c1ccc(C(=O)OC)cc1 408911346 NCOMCKZUTKRFPB-MSBDOUPJSA-N 460.939 4.768 30 40 JJEB CCOc1cc(Br)c(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409154838 HOHCXRZBSLAIBS-OCKHKDLRSA-N 473.348 4.965 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(C)(C)C 409292588 FBSUUODNGUHTRZ-UHFFFAOYSA-N 487.354 4.937 30 40 JJEB O=C1C(Br)=C(Oc2ccccc2)C(=O)C(Br)=C1Oc1ccccc1 1603224 JQWYTWHXWJOWRP-UHFFFAOYSA-N 450.082 4.509 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc(OC)c(OC)c1 8837293 GCEJVWIVVMSYJO-IUKMQXEJSA-N 492.572 4.604 30 40 JJEB COc1cc(/C=C2\Oc3cc(OC(=O)c4c(OC)cccc4OC)ccc3C2=O)cc(OC)c1OC 8917917 MRNNPVYPNDYARH-NHDPSOOVSA-N 492.480 4.565 30 40 JJEB biogenic CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 9328856 YTLYYVLADZYWRB-OAQYLSRUSA-N 462.527 4.821 30 40 JJEB C/C(=C/C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1)C(=O)O 13579273 RZIAHXLZDAAWFL-IZZNSQBKSA-N 483.615 4.833 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20263520 RDSAQELILWRDBF-XMMPIXPASA-N 468.569 4.925 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@H]2c2ccco2)o1 102549506 FUDSIWBPXKKGDM-GHNGSUTGSA-N 479.539 4.951 30 40 JJEB CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)c1 102650029 LYTWCECIBREQLS-YJBPAFNHSA-N 479.573 4.647 30 40 JJEB COc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC 102878859 LCTLEBUCVVFSRT-LFVOPCPISA-N 480.473 4.672 30 40 JJEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)NCCc1ccccc1 105037467 XFLCOVFTSFEOMI-MLNTVTBVSA-N 457.599 4.610 30 40 JJEB CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C 118918515 PXRDIEDWVBDAAX-YITCJDPVSA-N 455.639 4.709 30 40 JJEB CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(Cl)c1OC 409064680 DMCOPBBFWGMZNV-UHFFFAOYSA-N 473.953 4.635 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(C)c1 409302780 KJRMUNKXEPZWRK-UHFFFAOYSA-N 453.384 4.902 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(O)cc2)cc1OC 870737 AEEOZNGYJGDXJS-DCFHFQCYSA-N 491.584 4.970 30 40 JJEB COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(C3CCCCCC3)C3=C2C(=O)CC(C)(C)C3)c1 2401980 KUOWGQIMSKUEKY-RUZDIDTESA-N 492.538 4.934 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1cccs1 2758790 SWIJNQFWJWRKED-IQMFZBJNSA-N 457.979 4.953 30 40 JJEB N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccc(OC(F)(F)F)cc4)ccc(=O)n2C3)cc1 4237439 YCJOCZBIXAWBHH-FXAWDEMLSA-N 479.458 4.545 30 40 JJEB biogenic,in-vitro CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)cc2)cc1Cl 9308860 QAQHDSSPSVAEMP-HSZRJFAPSA-N 495.963 4.612 30 40 JJEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 13551341 PMHTYPLMUYYPMW-HXUWFJFHSA-N 499.317 4.546 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(-c3ccccc3)cc2)cc1OC 18199055 OPPZMPKNTGFNOC-JIPXPUAJSA-N 493.567 4.960 30 40 JJEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20438146 KXJCGIVRKRTGAR-RUZDIDTESA-N 464.606 4.814 30 40 JJEB CCOc1ccc(C(=O)/C=C/c2cc(OC)c(OC)cc2Br)cc1CN1CCOCC1 23101606 CIBQVRYDPIGGPQ-FNORWQNLSA-N 490.394 4.593 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1sc2ncccc2c1N 64370131 HSYBAZOTTSXREV-UHFFFAOYSA-N 450.593 4.671 30 40 JJEB COc1cc2c(cc1OC)-c1cc(-c3cc(Br)ccc3OC)c(C#N)c(=N)n1CC2 101362173 ZHQQARHSOVPGRK-UHFFFAOYSA-N 466.335 4.518 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C)cc1 102861609 YHLXTRDNBINBFY-AYWGPLOBSA-N 462.546 4.513 30 40 JJEB COCC/N=c1/scc(-c2ccc(Cl)c(Cl)c2)n1/N=C/c1ccc2c(c1)OCCO2 103372054 JVRKPARBQUAUHN-GQJYBYJWSA-N 464.374 4.724 30 40 JJEB CCN(CC)C(=O)[C@@H]1CCCN(CN2C(=O)/C(=N\c3ccc4ccccc4c3)c3ccccc32)C1 103682274 CFEXNGVBVNPICR-JVEWKGNHSA-N 468.601 4.845 30 40 JJEB CCCCCCCCNC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]12 229845422 SXPWDRWOCRTUDU-DXHZJSNDSA-N 465.631 4.708 30 40 JJEB C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)C1=C2C=C[C@@H]3[C@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]2(C)CC1=O 253534327 PGQUPZCFLHXEHV-FYVDUMICSA-N 486.693 4.779 30 40 JJEB biogenic,in-vitro C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OC 408919948 FREKIDVRMMPBJF-UHFFFAOYSA-N 484.390 4.903 30 40 JJEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 409358375 FHVXSRXOWHQBLH-UHFFFAOYSA-N 489.022 4.980 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409366958 YITNHCHOQXESPR-AWEZNQCLSA-N 490.416 4.993 30 40 JJEB CCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2 6197156 NWTIWPCEHCIRAH-HFJWLAOPSA-N 477.557 4.637 30 40 JJEB C=CCN(C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1nc2ccccc2s1 8981817 ADXOVLMYQBYZSW-UHFFFAOYSA-N 460.536 4.506 30 40 JJEB C=CCc1ccccc1OCCOc1ccccc1/C=C1\C(=N)N2N=C(CC)SC2=NC1=O 9762239 WVCTXKOCEBMTLM-FDPYHEDBSA-N 460.559 4.902 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(F)cc1 20133121 JRDUSVZWPQEBHF-QHCPKHFHSA-N 450.510 4.882 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC(C)C)cc1 20228438 XLDHSPAZKIATTG-XMMPIXPASA-N 450.579 4.784 30 40 JJEB CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2Br)S/C1=N\c1ccc(C(=O)O)cc1 35657012 LNSZEKBRUDTEHE-DBOFRQRBSA-N 491.363 4.788 30 40 JJEB Cc1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCOCC2)cc1 35671850 YVVRSGZWGASALN-QFIPXVFZSA-N 452.942 4.573 30 40 JJEB O=C(CSc1nc2ccccc2[nH]1)NC1=CC(=C2C(=O)c3ccccc3C2=O)Nc2ccccc21 100430391 SLMPQTCDDPGUTI-UHFFFAOYSA-N 478.533 4.571 30 40 JJEB CCCCOc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3ccc(C)cc3)N(CC)C2=O)cc1OC 100973600 FLJBARNREAZJKE-YFGQCYJXSA-N 488.631 4.864 30 40 JJEB CCCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(C)c(C)c2)n(C)c1=O 101462150 NNTHBQXGRSDDRA-GOSISDBHSA-N 451.615 4.662 30 40 JJEB COc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)c(Br)c1OC 408754070 SYDHZMBYDWQQTK-OQLLNIDSSA-N 478.324 4.575 30 40 JJEB O=C(COc1ccc(/C=N\c2ccc3ccccc3c2)cc1Br)N1CCOCC1 409382200 ZAGRCOHUCSBHBG-MYYYXRDXSA-N 453.336 4.591 30 40 JJEB CCOC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 714585 YGVKNOVPGYNRRE-DEOSSOPVSA-N 490.600 4.993 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2792836 RVQBDHQEBDXGSM-UZUQRXQVSA-N 482.558 4.598 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(OC)cc1 4786797 RFZBILBBJYWSJO-OAEOJWKDSA-N 481.589 4.574 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)c1 8739069 LURMDEWZOLWYNF-HXUWFJFHSA-N 465.303 4.636 30 40 JJEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 9042939 JSXMKQKTUJISDC-HXUWFJFHSA-N 491.481 4.979 30 40 JJEB C=CCc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc(OCC)c1OCc1ccccc1 9233758 QEDKTXHTVSRSJJ-DEDYPNTBSA-N 469.584 4.679 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc(O)c1 9506712 CRIDXARXQNTEQS-SANMLTNESA-N 487.552 4.894 30 40 JJEB C=CCN(C(=O)c1ccc(OC[C@@H]2CCCO2)cc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 9593784 CWGATGNNEVWQBX-NRFANRHFSA-N 498.626 4.604 30 40 JJEB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1 12896555 RKUVDJXPGDINMR-UHFFFAOYSA-N 492.988 4.619 30 40 JJEB C[C@@H](OC(=O)c1ccc(Cl)cc1NC(=O)c1cccs1)C(=O)NC1(C#N)CCCCC1 13075144 NJJHASAITSVELW-CQSZACIVSA-N 459.955 4.542 30 40 JJEB CCOc1ccccc1/N=C/N(c1ccccc1OCC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 16693416 YWZDRHUGEKSROG-JJIBRWJFSA-N 469.519 4.948 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(F)cc1 16713788 JZYSUGNNTITTEN-QHCPKHFHSA-N 455.526 4.784 30 40 JJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccccc1)n1nc(SCc3cccnc3)nc1N2 18200025 GEVIVEOXHYOACX-MBSDFSHPSA-N 455.543 4.974 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 20263461 VAQGSFBFVXBOJR-DEOSSOPVSA-N 462.590 4.689 30 40 JJEB CCCCN1C(=O)CC[C@@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1OC 21144024 IOZBPYASKSZNSB-RCZVLFRGSA-N 486.534 4.962 30 40 JJEB CCOc1cc2c(C#N)c(N3CCOCC3)nc3c2c(n1)N[C@](C)(c1ccc2ccccc2c1)N3 89991024 WOXCUUBOQYXJNB-MHZLTWQESA-N 466.545 4.600 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 102541960 JOEQVBSFCHPCMM-NPJIAGGLSA-N 489.572 4.501 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 102882888 QJSXSHXJUCHTCB-CJJGVWJISA-N 494.632 4.946 30 40 JJEB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccc(Cl)cc2)c(C)c1 226043794 DNCVCTCZMCBNPQ-UHFFFAOYSA-N 482.005 4.967 30 40 JJEB Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(CC(=O)Nc3ccc(F)cc3)CC[C@H]1N2C(=O)c1ccc(F)cc1 245285640 YCLLUAGTCZSCSF-SVGJTRDOSA-O 476.547 4.875 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCC(=O)Nc1ccccc1 408880202 GMQPADITIPMOBZ-HMAPJEAMSA-N 477.517 4.743 30 40 JJEB CCOc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc(Cl)c1OC 408930288 UYLGGZFKSQOFTA-SYUAUQEVSA-N 488.009 4.818 30 40 JJEB Cc1cc(N2CCCC2)c(F)cc1/C=C1\SC(=Nc2ccc(N3CCOCC3)cc2)N(C)C1=O 409373877 VVIRATPQAAUTCX-AIMMPNMZSA-N 480.609 4.805 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)cc1OC 1413273 WITFRKQXOYFRKY-VWLOTQADSA-N 457.526 4.833 30 40 JJEB CCCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(C(=O)OC)cc2)C1=O 2158914 MOPDRAFJQJNZIY-IGKIAQTJSA-N 487.600 4.610 30 40 JJEB biogenic C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(F)c(F)c1 2332248 FRAJKXOVROSJIB-UHFFFAOYSA-N 450.898 4.706 30 40 JJEB CCOc1cc(Br)c([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 9113474 UUWZMZDMRCVHTM-HXUWFJFHSA-N 484.346 4.598 30 40 JJEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1)c1ccc(OCc2ccccc2)cc1 9359590 DNPMLHWGTHUBLR-SANMLTNESA-N 477.520 4.834 30 40 JJEB Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)n1C 9429103 UGLWYLTYGJEXDI-UHFFFAOYSA-N 464.526 4.533 30 40 JJEB O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(CCc2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1 9849944 YHZGUVJAVSEACJ-RPHWMWBOSA-N 491.544 4.727 30 40 JJEB CCCC(CCC)C(=O)/N=C(\NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1 10059712 DKCURRXZTMZEOI-UHFFFAOYSA-N 464.614 4.927 30 40 JJEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 12529337 DKXUZJVMOUMEBE-DHRITJCHSA-N 494.451 4.869 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1 102857328 JSNDXZYJFZHJPK-HOGKFDNTSA-N 456.970 4.502 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C 107752575 LGQQCXGOLQFPNH-LJQANCHMSA-N 463.607 4.611 30 40 JJEB N#CCc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 226063734 XZVBPXXYLMMYMU-UHFFFAOYSA-N 488.396 4.889 30 40 JJEB C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OCC 408565099 BEHHJOINIOHTKD-JOCHJYFZSA-N 454.552 4.958 30 40 JJEB C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4cc(C)cc(C)c4)C3=O)c2C)cc1 408786015 DZWBONLTCFCXAP-PCLIKHOPSA-N 469.541 4.942 30 40 JJEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCc1ccc(C)cc1 409076268 AIKGTJBVIOBKCI-HYARGMPZSA-N 450.560 4.808 30 40 JJEB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccccc1C#N 409248555 LCYBLNWQTIYXDM-YDZHTSKRSA-N 453.498 4.547 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)OC)c2ccccc12 409325590 ZMLUNAQQMAWBON-HNNXBMFYSA-N 495.377 4.682 30 40 JJEB COc1ccc(-c2c(C#N)c(SCC(=O)Nc3ccc(OC)c(OC)c3)nc3c2CCC3)cc1 968925 YHVLOTCZWJPZKK-UHFFFAOYSA-N 475.570 4.866 30 40 JJEB N#Cc1cc(C(=O)c2ccccc2OCC(=O)Nc2ccc(F)cc2)cn(C2CCCCC2)c1=O 3358805 DKXUOMXHPRAYLZ-UHFFFAOYSA-N 473.504 4.613 30 40 JJEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 8740760 GYLQCEVWOQNJTJ-LFVOPCPISA-N 451.325 4.506 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9270351 XPJFHNJSSRMWJL-IUKMQXEJSA-N 480.605 4.638 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)nnc1-c1ccncc1 9663582 FWLDTDHZRLIUPG-UHFFFAOYSA-N 484.585 4.818 30 40 JJEB COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)c1cc(C2CC2)nc(SC)c1C#N 12576117 KWFNVBCFXVNHON-LBPRGKRZSA-N 459.955 4.707 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccc(OC)cc1 14083129 RAVHTBBHBNGWLP-UHFFFAOYSA-N 463.588 4.994 30 40 JJEB COc1ccc(CN2C(=O)/C(=C/c3ccc(N4CCOCC4)o3)S/C2=N/c2ccccc2)cc1 100236569 NDSVTVLYTUBPKU-MGIMXWHHSA-N 475.570 4.929 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc(Br)cc1 102716202 GAXJNXMYEVZJAO-MRJHHRETSA-N 488.378 4.613 30 40 JJEB O=C(O)c1cc(C(=O)O)cc(-c2ccc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)o2)c1 409283746 SWHFZILHJODNKR-UHFFFAOYSA-N 485.496 4.983 30 40 JJEB COC(=O)[C@@H](C)Oc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409301725 BZIWXTMCRDKYFV-MRXNPFEDSA-N 467.953 4.920 30 40 JJEB CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OC 1531101645 YAWTWESGYUBVDC-CFRMEGHHSA-N 458.356 4.746 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OC(C)=O 1531337281 TWCJLQSTXLTDFI-AZRQGOPLSA-N 485.382 4.546 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(=O)OC)c2ccccc12 1531339323 HGRRDIGAYTVCRB-LGJNPRDNSA-N 495.377 4.512 30 40 JJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)O 1531383043 VKRZNSOPVDOWAX-SSVJFZKPSA-N 491.931 4.850 30 40 JJEB COc1ccc(NS(=O)(=O)c2ccc3oc(SCc4ccc(C#N)cc4)nc3c2)cc1 5941090 FNBMPUDASVRJGL-UHFFFAOYSA-N 451.529 4.801 30 40 JJEB Clc1ccccc1COc1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1 8872313 VTBOJLHLITXDHJ-WPWMEQJKSA-N 478.000 4.750 30 40 JJEB C=C(C)COc1ccc2c(C)c(CC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c(=O)oc2c1 9184461 AWFOVYROPPLZBS-UHFFFAOYSA-N 481.976 4.762 30 40 JJEB O=S(=O)(Nc1ncccn1)c1ccc(-c2ccc(/C=N/Nc3ncc(Cl)cc3Cl)o2)cc1 9631555 FJOIFQQVYOMGKX-RPPGKUMJSA-N 489.344 4.685 30 40 JJEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)ccc1OCc1ccc([N+](=O)[O-])cc1 20195835 NWAVFBUIKZMWAP-JVWAILMASA-N 465.506 4.713 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)cc1Cl 96297854 GYNLUUDLSRCBCH-OAQYLSRUSA-N 469.925 4.505 30 40 JJEB COc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2)cc1 102184429 GRHRDDLVMYFUJB-TZRRMPRUSA-N 485.565 4.558 30 40 JJEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3ccc(C)cc3)oc12 102523451 HHMUXOMMWZCQHL-AYWGPLOBSA-N 454.482 4.767 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2cccs2)nc1C 102696303 DXNNCJMYNPKHRP-UYTDBDHRSA-N 488.974 4.969 30 40 JJEB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2ccccc2)cc1Cl 226076326 AMVJOXVGZIUEQU-UHFFFAOYSA-N 498.004 4.634 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC(=O)O 1531319406 QQNMNEIKZBDEPQ-BHGWPJFGSA-N 492.757 4.501 30 40 JJEB CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)ccc1O 9373722 OXIAWAIBRABKKT-MYUZEXMDSA-N 499.563 4.935 30 40 JJEB biogenic C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C(=O)NC1(C#N)CCCCC1 9509428 VHPJODJFFWFFEE-INIZCTEOSA-N 466.994 4.862 30 40 JJEB CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1 9713887 NLHDSZNOBLDBAY-UHFFFAOYSA-N 476.989 4.944 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)N2CCNC2=O)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 9724214 BMRKYEYQLHYBCQ-GOSISDBHSA-N 498.612 4.687 30 40 JJEB C=CCN(C(=O)[C@@H](C)Oc1ccc(C)cc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 12824011 KVPTUGGUYKATJR-QGZVFWFLSA-N 456.589 4.509 30 40 JJEB COc1ccc(CN(Cc2ccco2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)cc1OC 12864078 OIAIVSIIVUZNCT-ZRKZBGBHSA-N 495.616 4.826 30 40 JJEB biogenic C=CCOc1ccccc1CN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)OCO2 14628691 YBPLPGHXEGIKIR-UHFFFAOYSA-N 477.513 4.853 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20392073 UDOGSZQMMZUNER-VWLOTQADSA-N 480.605 4.650 30 40 JJEB COc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(Cl)cc3)c2C#N)cc1OC 20813188 BWKHJAFLSDFZMI-UHFFFAOYSA-N 464.934 4.720 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)cc2)c(C)c1 24080744 VIYHRPSXALZSPL-DEOSSOPVSA-N 450.579 4.622 30 40 JJEB CC(C)(C)C(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Br)ccc3N12 33822043 FEODITZITUFLNP-YCFYUYSTSA-N 496.380 4.566 30 40 JJEB O=C(COc1cccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c1)Nc1ccccc1F 34745554 NZUCXAWLKSPDKV-UHFFFAOYSA-N 461.489 4.971 30 40 JJEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1 102169925 RMFIEGXOPLDEDU-NXLSWJSLSA-N 460.505 4.877 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C 102708603 KUOQHTDSJFGQAB-NHFXJNLRSA-N 476.554 4.988 30 40 JJEB COc1ccc(CN2C(=O)/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)S/C2=N/c2ccccc2)cc1 408919073 SJEGMVUXPYNVBT-WFFFFOTMSA-N 484.581 4.690 30 40 JJEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1OC 409105134 GPEFNYNFGQQRLD-ODCIPOBUSA-N 495.195 4.681 30 40 JJEB C#CCOc1c(/C=C2/SC(=O)N(CCc3ccccc3)C2=O)cc(Br)cc1OC 409200261 HJBXXZFXDXEFAJ-CPNJWEJPSA-N 472.360 4.749 30 40 JJEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O 409284269 TTXAFGOMSUMSCM-UHFFFAOYSA-N 471.311 4.703 30 40 JJEB CN(C)c1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(O)c1 409303397 IRPURORBAVTXKK-UHFFFAOYSA-N 452.436 4.736 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(C)cc1C 409329367 FLOQBJBZATVSAG-UHFFFAOYSA-N 452.580 4.708 30 40 JJEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1C(C)C 409347718 MPAYDTRRYNJUQO-UHFFFAOYSA-N 463.607 4.557 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 1413337 WRUPYPJWZQDCCW-QHCPKHFHSA-N 479.554 4.595 30 40 JJEB CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1O 1440269 BEQQSKJCJFDMOE-RHZWSATBSA-N 456.926 4.675 30 40 JJEB C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 2659615 SVJZWGPKOPDSOL-SFQUDFHCSA-N 486.553 4.856 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(C3CC3)s2)c1 3550920 IPRAZZMGEFSZAK-UHFFFAOYSA-N 474.995 4.703 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(N(C)C)cc1 4761268 JYTJWOBTQSDMAD-FIMBPPNMSA-N 494.632 4.632 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2cccc(F)c2)cc1 6195123 RDFJZGBXRMOGRW-HSZRJFAPSA-N 475.472 4.794 30 40 JJEB COc1cc(C(=O)N[C@H](C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)C(C)C)cc(OC)c1OC 9283049 WRAITPWYBJTZQA-VWLOTQADSA-N 488.540 4.611 30 40 JJEB Cc1csc([C@H](C#N)C(=O)COC(=O)c2cc3c(C)nn(-c4cccc(Cl)c4)c3s2)n1 9467272 FXSPCEPBLMZOMP-MRXNPFEDSA-N 470.963 4.847 30 40 JJEB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)S/C2=N\c2ccccc2)cc1 9601074 BJVXHDKLZKGKFX-WNMDNWPKSA-N 475.570 4.864 30 40 JJEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2nnc(C3CC3)s2)ccc1Cl 9640047 GAABTGTZYKNSMP-UHFFFAOYSA-N 492.985 4.842 30 40 JJEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 13842981 KUDNETBYMHMMHG-UHFFFAOYSA-N 452.580 4.906 30 40 JJEB COc1ccc([C@@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@](C)(O)[C@@H]2C(C)=O)cc1 15188537 FFFRFJNTNOZHDD-SMIHKQSGSA-N 472.379 4.856 30 40 JJEB C=CCn1c(NC(=O)/C=C\c2cccc([N+](=O)[O-])c2)c(C(=O)OCC)c2nc3ccccc3nc21 33318038 SNRKCVJSKITBOW-SEYXRHQNSA-N 471.473 4.507 30 40 JJEB Cc1cc(C)cc(NC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)c1 61899895 CEHUSIMJNCJASZ-RUZDIDTESA-N 490.611 4.815 30 40 JJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O 102858846 WYPHIRLNUKTBCH-JBCNATCCSA-N 464.543 4.799 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccc(Cl)c1 102880284 MJTQFNFBNFWHFV-MOBKVPTQSA-N 456.970 4.502 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1OC 104006090 RYEZUCOQTXXEAO-JVJOXMINSA-N 499.563 4.692 30 40 JJEB C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2ccc3c4c(cccc24)CC3)S1(=O)=O 224588181 RQIXMZNZQUKWIW-UHFFFAOYSA-N 490.581 4.661 30 40 JJEB COc1cc(/C=N/O)cc(I)c1OCc1ccc(Cl)cc1Cl 253578970 ZAAUKQVLWSVCNG-FBCYGCLPSA-N 452.075 4.994 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(I)c1O 408527780 BSEAEUWGNVSJPH-ZSOIEALJSA-N 486.718 4.550 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] 408702490 FLDBXMUJEZFJCB-FQEVSTJZSA-N 458.898 4.642 30 40 JJEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(O)c(I)c1 409280361 BCDVRTVSJFKJHE-UHFFFAOYSA-N 473.314 4.637 30 40 JJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 409340795 BFQXSWZHEZMTNW-UHFFFAOYSA-N 494.891 4.524 30 40 JJEB CC[C@@H](C)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br 409357844 KKHZOONHNRWICO-LLVKDONJSA-N 495.171 4.687 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1531326180 CNFOGJKIFZYTCF-SSDVNMTOSA-N 463.719 4.945 30 40 JJEB C[C@@H](Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br)C(=O)O 1531383632 OPQFLCXMLISVJI-NXYZXBHKSA-N 492.329 4.560 30 40 JJEB COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc(C#N)c2)c(Cl)cc1Cl 2649032 YYANELINKQCXNV-UHFFFAOYSA-N 476.341 4.927 30 40 JJEB C=CCOc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 9159389 FAGWXHRYXJSUFW-STXQHDJLSA-N 450.579 4.567 30 40 JJEB C/C(=N/Nc1cc(C)nc(NCc2ccccc2)n1)c1ccc(I)cc1 9438781 SJQYAOLOVGVSFL-MYYYXRDXSA-N 457.319 4.838 30 40 JJEB O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9508182 VRTNUOQJHOIQHP-XYOKQWHBSA-N 452.488 4.535 30 40 JJEB O=C(C[C@H]1S/C(=N\c2ccccc2C(F)(F)F)NC1=O)Nc1cc([N+](=O)[O-])ccc1Cl 9509622 XCVCMGBSOXHOOP-CQSZACIVSA-N 472.832 4.515 30 40 JJEB Cc1ccc(S(=O)(=O)N(Cc2ccc(C#N)cc2)C(=O)O[C@@H]2C[C@]3(C(C)C)CC[C@@]2(C)O3)cc1 12954932 OEBKVFZEJDXYAO-ARMFNRFLSA-N 482.602 4.930 30 40 JJEB CC(C)c1nc(N2CCN(CC(=O)NC(c3ccccc3)c3ccccc3)CC2)c(C#N)c2c1CCC2 13607462 XDJOFFZFIWEDEC-UHFFFAOYSA-N 493.655 4.593 30 40 JJEB COc1cc(Br)cc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)c1O 15015624 RAYFHLFWNLLWLQ-AUWJEWJLSA-N 484.169 4.817 30 40 JJEB COc1cccc([C@@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)O)c2)c1 20083806 AQXNVPBAXFWZKU-GQAFRRMJSA-N 455.466 4.576 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20231300 PMQKZFLNEPJXPI-RUZDIDTESA-N 480.605 4.794 30 40 JJEB CC1CCN(Cc2c(O)ccc3c2O/C(=C\c2cc(Br)cc4c2OCOC4)C3=O)CC1 20647476 CMPUVCNEPHAFAI-FBHDLOMBSA-N 486.362 4.869 30 40 JJEB COc1ccccc1Nc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)s1 23053518 HQDGLHJQXYXUCT-UHFFFAOYSA-N 494.602 4.952 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 26458936 LALZJCSJUPVWCM-HSZRJFAPSA-N 463.461 4.771 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc(O)c2)cc1OC 100597583 ALCASMRJUTVXAA-DCFHFQCYSA-N 491.584 4.970 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(C)cc2)nc1C 102799261 WWQKRXCBNKCITH-WOOAAIBNSA-N 462.527 4.563 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(F)cc2)cc1 102859808 VRKFRDOFABPTKA-NHFXJNLRSA-N 452.507 4.924 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3sc4c(c3C#N)CCC4)c3ccccc3C2=O)cc1 103004160 DIEOQIYHFAZMGH-JCMHNJIXSA-N 483.549 4.925 30 40 JJEB O=C(O)[C@]1(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C1(F)F 226459544 HTPSTCZKHQKOES-UZBSEBFBSA-N 488.093 4.670 30 40 JJEB O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C=Nc1ccc(Br)cc1Cl 408535385 NWRKZSLYNBONOC-GFCCVEGCSA-N 488.647 4.723 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(OC)c(Br)c2)S/C1=N\c1ccc(C(=O)OC)cc1 408907410 NGWJYHRWIGMWCU-HPJGCCTDSA-N 475.364 4.868 30 40 JJEB O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1Br)Nc1ccccc1 408914895 ZNFATRXFWXSPHR-UHFFFAOYSA-N 462.299 4.929 30 40 JJEB COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409292666 FLMLIEINPOFSDG-MRXNPFEDSA-N 497.979 4.929 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409346357 KVNQGAQMRIDIMN-INIZCTEOSA-N 484.025 4.902 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1531303344 CQMQSPQXJPWPPO-LFWZTCNZSA-N 474.355 4.581 30 40 JJEB COC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 714571 OHLANDNPCWZZEO-NRFANRHFSA-N 466.965 4.939 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2)cc1 1413487 SNZDLHGTCRUDDY-RUZDIDTESA-N 452.510 4.998 30 40 JJEB COc1ccc(CCn2c(C)c(C)c3c2ncn2nc(CO/N=C/c4ccccc4)nc32)cc1OC 9409729 IAKHZVILPZQCMR-WKULSOCRSA-N 484.560 4.506 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2c(-c3ccccc3)n(C)c3ccccc23)nc1 12546697 QQXYESGFYATIIN-OVVQPSECSA-N 461.591 4.717 30 40 JJEB C=C(C)COc1ccc2c(C)c(CC(=O)N3CCc4cc(OC)c(OC)cc4C3)c(=O)oc2c1C 12898202 FDQLSBDPOWCXAE-UHFFFAOYSA-N 477.557 4.509 30 40 JJEB biogenic O=C(CCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)/C=C/c2cccs2)cc1 13575013 NGTMNBKRXBKVJM-VAWYXSNFSA-N 492.509 4.697 30 40 JJEB C/C(=N\N)c1cccc(NC(=O)COc2ccc(-c3[nH]nc(C)c3Oc3ccccc3)c(O)c2)c1 13689896 MVTNXTBTQITOSS-MUFRIFMGSA-N 471.517 4.583 30 40 JJEB CCOc1c(I)cc(/C=N/Nc2nc3ccccc3s2)cc1OC 16688102 RMDZPOHGZRPKAH-VXLYETTFSA-N 453.305 4.754 30 40 JJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccccn1)n1nc(SCc3cccnc3)nc1N2 18199830 IFBNHMZDJHEYSW-KSFYIVLOSA-N 472.599 4.838 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20190186 JCSJDBMSAQHNAC-QFIPXVFZSA-N 456.970 4.659 30 40 JJEB CCOc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1 58884169 DPMDGTKOTQQPIO-GUKAZZPRSA-N 458.518 4.761 30 40 JJEB C=CCSc1nnc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)s1 223794941 KPXAOFLAHSEBBH-UHFFFAOYSA-N 495.051 4.612 30 40 JJEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Br)ccc1OS(=O)(=O)c1ccccc1 409083684 UEWRTRYPDMTCQV-RGEXLXHISA-N 484.327 4.561 30 40 JJEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(I)c1OCC(=O)O 409201997 PXRMCRQCQYNKEA-UFFVCSGVSA-N 453.276 4.521 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(Cl)c1 409323353 NRJYNNXYZHBAHF-GFCCVEGCSA-N 492.757 4.672 30 40 JJEB Cc1ccc(N2C(=O)[C@@](NC(=O)c3c(F)cccc3F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2264620 SAVBESAQYCCMMI-XMMPIXPASA-N 492.444 4.994 30 40 JJEB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)cc1 8708595 PVCXIDIYAGZOJE-UHFFFAOYSA-N 460.559 4.870 30 40 JJEB N#CCCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)c1ccccc1 8824985 ZLLJOEXBFAMJAE-NRFANRHFSA-N 482.009 4.816 30 40 JJEB N/C(=N\C(=O)c1ccccc1)c1c(CSc2ccc(Cl)cc2)[nH]n(-c2ccccc2)c1=O 9311000 GQECHCAABKZANM-UHFFFAOYSA-N 462.962 4.657 30 40 JJEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C/c2cn(C)c4ccc(OC)cc24)C3=O)cc1 9422675 CFYMEMDQSDKMOK-BRJLIKDPSA-N 491.521 4.579 30 40 JJEB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccn(OCc2ccc(F)cc2)c1=O 9599675 UOVCJBWJUXFMCL-UHFFFAOYSA-N 474.332 4.906 30 40 JJEB CC1=C/C(=N/N=C2/NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)CC(C)(C)C1 9850625 MSBSBIQZJPVVJH-DGLVQCRBSA-N 452.502 4.744 30 40 JJEB CCCCc1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(OC(C)C)c(OC)c3)NC2=O)cc1 11690594 DHORUHHAEAMLCS-LRULAXNGSA-N 453.608 4.989 30 40 JJEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)s1 17163089 UVPCRCAMDQJWAX-GOSISDBHSA-N 484.375 4.696 30 40 JJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)C[C@H](O)COc4cccc5ccccc45)[C@H]3C[C@@H]12 35485181 AYWGUJVWIMXXNN-CMGUKUCRSA-N 463.618 4.826 30 40 JJEB N#C[C@@H](C(=O)CN1CCN(c2ccccc2F)CC1)c1nc(-c2ccc(Br)cc2)cs1 36408644 WBTOOBBKILRVRU-SFHVURJKSA-N 499.409 4.710 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(O)cc1 102690448 OWQKSAJIKWNWHZ-CZNAVJSXSA-N 487.552 4.738 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(O)cc1 102690452 OWQKSAJIKWNWHZ-CJJGVWJISA-N 487.552 4.738 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cc(OC)ccc1OC 102880602 ASUMCKJTTRHZNG-ZHHPLPSFSA-N 486.996 4.511 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1 102888691 VXMSXMNGIGANKT-WOOAAIBNSA-N 453.292 4.680 30 40 JJEB CCCOc1cc(Br)c(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC 107934963 VJBBWNMRQVCKJR-UHFFFAOYSA-N 460.368 4.948 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCc2cccc(C)c2)S1 409086838 RWRTUZXFTSIZBP-QNGOZBTKSA-N 465.571 4.922 30 40 JJEB O=C(Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2cc(Br)ccc21)NCc1ccco1 409135239 TZPGLGRDUUUQMI-UHFFFAOYSA-N 489.325 4.776 30 40 JJEB Cc1ccc(C)c(NC(=O)COc2c(Br)cc(/C=N\O)cc2Br)c1 409271517 LXPQQFSTIILNDT-ZBKNUEDVSA-N 456.134 4.654 30 40 JJEB C#CCOc1c(Br)cc(/C=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)cc1OC 409331814 OCHNTAXZEOCOAW-LDADJPATSA-N 490.400 4.884 30 40 JJEB COC(=O)/C(=N\Nc1ccccc1OC)Sc1nnc(-c2ccccc2)n1-c1ccccc1 2203463 DJZAMTPLXYEQBE-HPNDGRJYSA-N 459.531 4.634 30 40 JJEB COc1ccc(CCn2c(NS(=O)(=O)c3ccc(C)cc3)c(C#N)c3nc4ccccc4nc32)cc1 2317966 HJHMUROVXUTMOX-UHFFFAOYSA-N 497.580 4.817 30 40 JJEB CCOc1cc(Br)cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)c1O 2730465 KKCRVNOOIOYCMN-HPJGCCTDSA-N 477.380 4.804 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2772137 CGYIECZMEFDUEN-IQGLISFBSA-N 476.529 4.918 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(I)cc1 3094393 RGBDPZHDPQFVPQ-IBGZPJMESA-N 479.358 4.848 30 40 JJEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c1O 4150745 FBQNWNUOYQPZJM-LGJNPRDNSA-N 462.531 4.941 30 40 JJEB Cc1cccc(N2CCN(c3nc4ccccc4nc3[C@H](C#N)S(=O)(=O)c3ccccc3)CC2)c1C 9240677 LONRXGWKKRTBEW-SANMLTNESA-N 497.624 4.612 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1Cl 9271990 TVYCLNKWVNOMFJ-HXUWFJFHSA-N 464.345 4.925 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(/N=C/C=C2/N(C)c3ccccc3C2(C)C)c1 9439967 ZNFGKMBXMIKORB-XKDFQQNESA-N 496.677 4.568 30 40 JJEB CCC(=O)C1=C(c2ccc(Cl)cc2)N(C(=O)CC)n2c(COc3ccccc3)nnc2S1 9737620 ILAQQJBRQVCQRR-UHFFFAOYSA-N 468.966 4.839 30 40 JJEB C[C@H](c1ccccc1)n1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc2c1=O 12539678 HVSSKEWILWVZQN-MRXNPFEDSA-N 485.525 4.516 30 40 JJEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccccc1OCC 13879713 KMZQETUZBAEEMR-UHFFFAOYSA-N 452.580 4.789 30 40 JJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 14133343 JPSXTOIBYZMYHM-UHFFFAOYSA-N 479.631 4.894 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC 20146438 RWPXFNWGXPUSNN-BVZFJXPGSA-N 481.976 4.900 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1OC 33457353 AALKORVDBFSTCD-NVHABHRXSA-N 470.934 4.683 30 40 JJEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(O)cc2)cc1 44859145 QTTBKYNHBKQDBR-XMMPIXPASA-N 472.545 4.898 30 40 JJEB CCNc1nc(SCC(=O)Nc2c(C#N)c3c(n2C[C@H]2CCCO2)CCCC3)nc2ccccc12 69599084 PZHXCTBAHXQCPF-QGZVFWFLSA-N 490.633 4.523 30 40 JJEB N#CC1(NC(=O)CSC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)CCCCC1 97664269 DAWSDUYINNCZIT-QNGOZBTKSA-N 462.550 4.645 30 40 JJEB CCN(CC)C(=O)CSc1nc2ccc(/N=C/c3ccc(N(C)C)c([N+](=O)[O-])c3)cc2s1 100187353 QREZFNQEULZHMB-YDZHTSKRSA-N 471.608 4.982 30 40 JJEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1OC 100893823 QOQZXFGFOOCSHG-ISPGYRLHSA-N 497.704 4.823 30 40 JJEB C=CCOc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 408615022 KXVIFPUHTXZRDC-UHFFFAOYSA-N 456.951 4.982 30 40 JJEB CC(C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409290113 KDMHTHJSGNHULH-UHFFFAOYSA-N 473.327 4.860 30 40 JJEB Cc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC(N)=O)cc1 409295725 RJXJVNJFKSENPB-UHFFFAOYSA-N 497.599 4.598 30 40 JJEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)OC 409302380 DQKHQGFGEAGVAT-UHFFFAOYSA-N 489.572 4.615 30 40 JJEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccccc2F)nc1C 9187563 VHXBVEWQFZZYGZ-QKVFXAPYSA-N 492.528 4.900 30 40 JJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2CN(c2ccccc2OC)CO3)C1=O 9423915 MVYFXOXXWQEWBD-ROTLSHHCSA-N 475.497 4.694 30 40 JJEB C=CCn1c(SCC(=O)c2ccc(Br)s2)nnc1[C@@H]1COc2ccccc2O1 9462378 ZETVHUGNPXGSKG-HNNXBMFYSA-N 478.393 4.776 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccn2)ccc1O 9763875 KENAEQLLICBTTG-OAQYLSRUSA-N 450.878 4.622 30 40 JJEB CCCCCCOc1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1 12562667 RTWDZQILRBYGIF-HKOYGPOVSA-N 474.583 4.784 30 40 JJEB O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 13118819 JDBRXFJMLYAODI-LJQANCHMSA-N 480.274 4.535 30 40 JJEB 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COc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 408761904 HUSZMYBYCYCRQN-HLSWPFINSA-N 478.548 4.814 30 40 JJEB COc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 409044784 DHOWTNVVQLYHAU-UHFFFAOYSA-N 481.184 4.921 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409062859 BXOONLJADUEDTQ-DEDYPNTBSA-N 454.504 4.967 30 40 JJEB C[C@H](Oc1ccccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O)C(=O)O 409289959 JFCXHFNZGCCHEW-HNNXBMFYSA-N 481.430 4.816 30 40 JJEB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C 409340970 BQQVWMOGXHEWMU-UHFFFAOYSA-N 497.646 4.644 30 40 JJEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)OC 409404897 RIEVMWHDIJWLLV-IBGZPJMESA-N 497.551 4.623 30 40 JJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(Cl)c([N+](=O)[O-])c3)C[C@@H]1C)C2=O 888088995 BMPJKHIEEMKULN-MGUXCZDKSA-N 493.299 4.838 30 40 JJEB COc1cc(/C=C2\Oc3cc(OC(=O)c4ccccc4F)ccc3C2=O)cc(OC)c1OC 2105062 COZDBQYHIVMHIH-JMIUGGIZSA-N 450.418 4.687 30 40 JJEB biogenic CCN(CC)c1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 4761178 XRDBPSYUBHRSQJ-DQXHVOOISA-N 494.632 4.632 30 40 JJEB COc1ccc(N2C(=O)C(=O)/C(=C(O)\C=C\c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 9379678 TUXRKKRAXFLQBV-GKPWEIJISA-N 471.509 4.895 30 40 JJEB CCOCCCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nc2ccccc2c1=O 10785500 LWSDWCAUCRJRCE-MRXNPFEDSA-N 496.658 4.612 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2)nc2sc3c(c2c1=O)CC(C)(C)SC3 12321054 JWOSPRJLEWLVBR-UHFFFAOYSA-N 457.646 4.943 30 40 JJEB C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2ccccc2)o1 12790634 BXPONDOFJFDYCE-UHFFFAOYSA-N 450.383 4.868 30 40 JJEB C=CCN(Cc1cccs1)C(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12933188 FORWSPKOLDQQTO-UHFFFAOYSA-N 473.447 4.670 30 40 JJEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccccc3F)oc12 13684453 MWEURDPRVWKNFZ-JOCHJYFZSA-N 458.445 4.754 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2c2nnc(C)s2)c1 16737289 RFLSBNWDKSVNPO-JOCHJYFZSA-N 491.569 4.983 30 40 JJEB Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccc(F)cc5)CC4)o3)o2)c1 33011612 QCCRLDYOQXKLIG-UHFFFAOYSA-N 486.503 4.795 30 40 JJEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)cc1 102401848 OQHPPAKWFKKYGN-SBXHHDGASA-N 459.498 4.796 30 40 JJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1F 102583387 ORGBBNDBZYXYBZ-HOGKFDNTSA-N 474.960 4.640 30 40 JJEB C=CCOc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)cc1 223667778 KHIKBHFFESQIAV-PGMHBOJBSA-N 464.543 4.740 30 40 JJEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@H]1c1cccc(F)c1 245231289 AXNLABOGSQCXJJ-ZRBLBEILSA-N 460.343 4.987 30 40 JJEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(C2CCCC2)C1=O 408693935 CGOMIOJNFNHHHL-BUVRLJJBSA-N 465.509 4.695 30 40 JJEB COc1cc(C2C3=C(CCCC3=O)N(CCc3ccccc3)C3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O 409036146 LAEYGDKCIBQRCK-UHFFFAOYSA-N 488.540 4.965 30 40 JJEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)ON=C3c3ccccc3)cc2Br)cc1 409089069 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4.565 30 40 JJEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1OC(C)=O 1531383114 BJFJJJHBUUKBSJ-RDRPBHBLSA-N 467.525 4.998 30 40 JJEB C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C1=O 728779 HAILKVCUYDMHNV-YVLHZVERSA-N 475.328 4.619 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(=O)[C@@]2(NC(=O)C(C)(C)C)C(F)(F)F 2361598 MBJNQLSACJNVIC-OAQYLSRUSA-N 456.892 4.793 30 40 JJEB C=CCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)nc2cc(Cl)ccc2c1=O 3343332 HFGNWKTVJMXQMC-LBPRGKRZSA-N 485.034 4.951 30 40 JJEB C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)c(C)c2cc1Cl 9341328 KGWWUGNEYYMZCQ-UHFFFAOYSA-N 496.991 4.610 30 40 JJEB C=CCn1c(SCC(=O)N[C@H](C)c2cccc(Cl)c2)nnc1[C@H]1COc2ccccc2O1 9478294 MCAAULNMUMAXLT-FOIQADDNSA-N 470.982 4.600 30 40 JJEB O=C1CCCC2=C1C(c1ccc(OS(=O)(=O)c3ccccc3)cc1)C1=C(CCCC1=O)O2 15922018 MGVNXGKAUKSFAC-UHFFFAOYSA-N 450.512 4.582 30 40 JJEB COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)c(OC)c1 20575684 YHNDJXQPHGXXAN-BKUYFWCQSA-N 470.572 4.560 30 40 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COc1ccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccc(OCC(C)C)cc2)cc1 715353 MIENDESJFFOVSM-OCEACIFDSA-N 452.576 4.769 30 40 JJEB CCOC(=O)[C@H](Cc1ccc(/N=C/c2ccc(Cl)cc2)cc1)N1C(=O)c2ccccc2C1=O 825180 ZTQLGNIFKPMGLG-JPJGIZCJSA-N 460.917 4.861 30 40 JJEB O=[N+]([O-])/C(=C/Nc1cc(C(F)(F)F)ccc1F)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 2561486 INGRSWATLTVZMN-ZSOIEALJSA-N 474.310 4.705 30 40 JJEB CC(C)c1ccc(/C=N/Nc2nc3nonc3nc2Nc2ccc(I)cc2)cc1 8443073 BLPTYOYMFDAKKI-SSDVNMTOSA-N 499.316 4.930 30 40 JJEB C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2scc(-c3ccco3)c2c1=O 8668894 IEQAMZNJVJWPTO-UHFFFAOYSA-N 483.571 4.611 30 40 JJEB Cc1ccc2nc(-c3ccc(NC(=O)C[C@@H]4S/C(=N/CC(C)C)NC4=O)cc3)sc2c1 8881779 DCTMEZNRHDSMIB-IBGZPJMESA-N 452.605 4.844 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 9070816 RVHVXMZNKPRQRA-LJQANCHMSA-N 477.454 4.589 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1 9271640 MLQSDJDSQPRFSN-NHFXJNLRSA-N 491.813 4.866 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 9461403 ORLIFJPMFCQLGS-RUZDIDTESA-N 489.572 4.738 30 40 JJEB O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O)c1ccco1 9577133 NIEGVSODETULNW-UWVJOHFNSA-N 469.243 4.744 30 40 JJEB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)n2CC(C)C)cc1 9665519 JZGFWBARGPNYHK-UHFFFAOYSA-N 455.971 4.866 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)nnc1-c1ccncc1 9789721 BAOWOAJYFFJUEW-UHFFFAOYSA-N 463.563 4.689 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(OC)c2OC)cc1OC 13571619 OLTHPNNCZZOSHP-GYCJOSAFSA-N 476.529 4.976 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(Cl)c1 20132497 VIBCMHZASZVPPX-LJQANCHMSA-N 462.015 4.724 30 40 JJEB C=CCSc1nc2ccc(NC(=O)CSc3n[nH]c(N/N=C(/C)c4ccccn4)n3)cc2s1 35669754 YYZALGAZBPJQPD-ZMFRSBBQSA-N 496.647 4.654 30 40 JJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 101294209 BREPUYJROJMVCA-IUOUCKIRSA-N 474.538 4.658 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 102879952 GBVDJNIGEGEVKW-NPJIAGGLSA-N 473.525 4.946 30 40 JJEB Cc1ccc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)c([N+](=O)[O-])c1 409212814 QPUHRVLSWPTNCY-YZSQISJMSA-N 490.568 4.775 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)CC 409304040 JCKXKSFPCNEBMO-CYBMUJFWSA-N 473.327 4.689 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)c(Br)c1 1531244862 FXOPPDKLBNIIPN-FSJBWODESA-N 492.215 4.822 30 40 JJEB COc1ccc(C[C@@H]2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1 9013741 JPISQZYQKVUXRL-RXFWQSSRSA-N 497.469 4.960 30 40 JJEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/Nc2ccc(I)cc2)o1 9262024 CJQZWPHNOFIFAQ-RGVLZGJSSA-N 463.231 4.914 30 40 JJEB C=CCSc1ccccc1NC(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1 12761615 RLTXTPLTTXFMON-UHFFFAOYSA-N 467.498 4.570 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1Cl 13552383 DACIHWRXGLWDJD-IBGZPJMESA-N 450.318 4.535 30 40 JJEB O=c1nc(N2CCCCC2)ccn1C(/N=C(/c1ccccc1)N1CCCCC1)=C(Cl)Cl 15636914 MOBCSSHMLJPDJS-MEFGMAGPSA-N 460.409 4.728 30 40 JJEB COc1ccc(CN/N=C/c2cc(C)n(-c3ccccc3I)c2C)cc1OC 20196211 RWDFZFRRRDZHJZ-AFUMVMLFSA-N 489.357 4.840 30 40 JJEB COc1cccc([C@@H](CNC(=O)CCc2c(C)nn(CCC#N)c2C)c2c[nH]c3ccccc23)c1OC 23018581 GETDLOSOHOUVQL-RUZDIDTESA-N 499.615 4.793 30 40 JJEB CCCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)O)c(OC)c2)S/C1=N/c1ccc(OC)cc1 97466974 YWAPORSTUOKRAH-UNUVPQTFSA-N 490.965 4.835 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1 101313314 LWNRLBJTFWYYQR-IUKMQXEJSA-N 462.590 4.713 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C)cc1 104192698 DHHSPIMRPVPCLZ-SBXHHDGASA-N 451.563 4.796 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc3ccccc23)cc1 409123409 BRDSJTWKPXEAAK-DEOSSOPVSA-N 455.510 4.883 30 40 JJEB COC(=O)COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409286495 QDJOQZPYWQUZRJ-UHFFFAOYSA-N 483.952 4.540 30 40 JJEB C=CCOc1ccc(Br)cc1/C=C1/SC(=S)N(NC(=O)c2cccs2)C1=O 409338041 BXLHLMUYUNRRIT-XNTDXEJSSA-N 481.418 4.622 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409358444 UDYAHVQMNZXQCE-LJQANCHMSA-N 463.607 4.611 30 40 JJEB N#CCCN(C(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)c1ccccc1 3280659 AOWMFXMQJMEIIM-UHFFFAOYSA-N 468.435 4.948 30 40 JJEB C=CCOC(=O)[C@H]1[C@H](C(=O)OCC=C)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 8613446 CJKWEXMFQPNNTL-ZIIBWEGUSA-N 468.975 4.523 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 9007964 UBQKXWBDNZZFKE-XMMPIXPASA-N 450.579 4.739 30 40 JJEB Oc1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/CCCN1CCOCC1 16450134 SWPCGTXKGZDIDL-BUVRLJJBSA-N 451.792 4.540 30 40 JJEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@@H](C)C3)C2=O)c(OC)c1OC 20610679 VPQPGJTXWKINJI-ZOJNTWNKSA-N 453.535 4.512 30 40 JJEB biogenic CCCNc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)s1 21741014 WMKGFWRSMOASAV-UHFFFAOYSA-N 458.588 4.568 30 40 JJEB CSc1cccc(NC(=O)CO/N=C(\C)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)c1 24978589 NMRJBOHDTWWOBN-XODNFHPESA-N 463.485 4.696 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(Nc1ccccc1)c1nc(N)c(C#N)c(N)c1[C@H]2c1ccccc1 85409511 LOACIXWVVUTLIF-NRFANRHFSA-N 450.546 4.740 30 40 JJEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102496871 QIUFHWOAEUGKSX-MOBKVPTQSA-N 466.490 4.698 30 40 JJEB O=C(Nc1ccccc1[N+](=O)[O-])/C(=N\Nc1cccc(Cl)c1)c1c(O)c2ccccc2oc1=O 104295336 AJXXZZXPNBEBDZ-OOAXWGSJSA-N 478.848 4.515 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccccc1O 408600475 ZMALOAZDRMUEEA-UHFFFAOYSA-N 459.369 4.638 30 40 JJEB CCCOc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC 408939249 MBVJBKBQHYACBE-GRSHGNNSSA-N 453.249 4.509 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1OCC 409067722 PNWUDHXFWQYXNL-MHWRWJLKSA-N 475.328 4.796 30 40 JJEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cccc([N+](=O)[O-])c1O 409312133 DBIPSJMVABEZMK-UHFFFAOYSA-N 471.311 4.703 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(CCOC)c1C 409319514 HMCHKVMRNSSKKY-CQSZACIVSA-N 459.388 4.619 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccccc1F 409402874 GKSGWHUYTPPWMD-WWLNLUSPSA-N 468.912 4.598 30 40 JJEB C#CCn1cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)c2ccccc21 1531319451 VSMHOZAYCQPDKL-CVKSISIWSA-N 461.363 4.972 30 40 JJEB C=CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2scc(-c3ccco3)c2c1=O 3386991 ATFDERKURHIVGV-UHFFFAOYSA-N 466.540 4.650 30 40 JJEB C#CCOc1ccc(/C=C2\SC(Nc3ccc(OC)cc3)=C(C(=O)OCC)C2=O)cc1OCC 8438407 OKZWXVFUZWTRKM-JWGURIENSA-N 479.554 4.650 30 40 JJEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 9067837 VJOGIKYJKRUROU-MRXNPFEDSA-N 486.303 4.597 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCOC)ccc1O 9272266 MDBJEYIGGSHTSB-RUZDIDTESA-N 497.588 4.749 30 40 JJEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 9424529 STGZQEYPKUZQCD-GYCJOSAFSA-N 459.498 4.780 30 40 JJEB C=CCn1c(S[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nc2scc(C3CC3)c2c1=O 9507633 WMNOSHRCECINBV-IBGZPJMESA-N 497.617 4.974 30 40 JJEB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C#N)cc3)ccc2N2CCCCC2)cc1 9662903 LQIDCKRHNFFKTE-UHFFFAOYSA-N 490.585 4.610 30 40 JJEB Cc1cc(C2=NN/C(=N/c3c(C)n(C)n(-c4ccccc4)c3=O)SC2)c(C)n1Cc1ccccc1 12689464 HMQPTUSWSDGYBE-UHFFFAOYSA-N 484.629 4.679 30 40 JJEB CC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(F)cc1F 12976019 DJPAQKYVQWSOEG-TZTITCEYSA-N 462.478 4.632 30 40 JJEB CN(C)c1ccc(/C=N/Nc2nnc(N/N=C/c3ccc(N(C)C)cc3)c3ccccc23)cc1 16186376 KPNQXYFFSZVEPJ-XUIWWLCJSA-N 452.566 4.654 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@H]2c2ccc(C)o2)nc1C 16737457 PZWOUUYGKKVJFW-LJQANCHMSA-N 480.542 4.929 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccc(OC)cc2)cc1 22706361 VNAZJTJGDYOIIF-YCRPNKLZSA-N 470.451 4.730 30 40 JJEB CCOc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCCO4)c3ccccc3S2(=O)=O)cc1 32984307 JIGNSOLREBMMFH-UHFFFAOYSA-N 463.511 4.506 30 40 JJEB CCCC1=C(C(=O)OCC)[C@@H](c2ccccn2)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 36037392 KLZFHBOXQSQEFN-SSKFGXFMSA-N 494.613 4.637 30 40 JJEB CC(C)(C)Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1 95537679 BTFYLHNQCIDRAU-UHFFFAOYSA-N 484.241 4.826 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccccc1 102930620 PDEMZSAEIUISBI-NPJIAGGLSA-N 457.526 4.642 30 40 JJEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4Cl)cc3)C2=O)cc1 408824000 OXOQJODAWMYRLN-XQNSMLJCSA-N 486.911 4.597 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc(OC)c1OC 409220390 YLTDTCRBHGPYFS-GRSHGNNSSA-N 490.940 4.900 30 40 JJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409281372 MCIHPZPWONLTDN-KRWDZBQOSA-N 492.532 4.565 30 40 JJEB C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1O 409302891 GXMWCPPFMMBKAI-UHFFFAOYSA-N 470.367 4.781 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409351557 XPUUPNJEEMREDX-QHCPKHFHSA-N 493.633 4.639 30 40 JJEB COc1cc(/C=C2/SC(=O)N(C)C2=O)cc(Br)c1OCc1ccc(C#N)cc1 409357314 PVKNDISTSBHKII-RQZCQDPDSA-N 459.321 4.574 30 40 JJEB COC(=O)[C@H](C)n1c(C)c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 1531385197 RGRJRVPDFHDRFV-HJHSVFMCSA-N 464.525 4.943 30 40 JJEB CCCNC(=O)c1c(/N=C/c2ccc(COc3ccc(Br)cc3Cl)o2)cnn1C 2797785 YMKFWHAZTRYARK-YSURURNPSA-N 479.762 4.898 30 40 JJEB CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc(Br)c1OC 9012831 OWNJXHGWVGPJIV-BIQZSBNKSA-N 491.363 4.788 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccn1)[C@@H]2[C@H]1CC=CCC1 9483107 IJYMGSNQNFMACU-WTYVLRPYSA-N 470.617 4.998 30 40 JJEB COC(=O)c1ccc(CSc2nnc3c4c(c(C#N)c(Nc5ccccc5)n23)CC(C)(C)OC4)o1 9486888 JZUZGFKVBNOYKP-UHFFFAOYSA-N 489.557 4.868 30 40 JJEB C=CCN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1nc(-c2ccccc2)cs1 9950974 MQPZXXOPPPDBOV-UHFFFAOYSA-N 478.555 4.900 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 12619100 BBNFZHFDKMWJOH-CIAFOILYSA-N 459.355 4.768 30 40 JJEB CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccncc3)nc(-c3ccc(Cl)cc3)c2C#N)CC1 12855860 DILVTMCAYUZRFX-UHFFFAOYSA-N 476.968 4.788 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc([C@H](/C=N/OC)c2ncc(C(F)(F)F)cc2Cl)s1 12858740 XTSKFQNJKJFHMW-RPCHLKFKSA-N 469.938 4.610 30 40 JJEB N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4Cl)o3)S2)CC1 20390727 PZKAOFZFKOMEOR-CPNJWEJPSA-N 461.374 4.755 30 40 JJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc2ccccc12 35877287 ZVYXALBLXASFEL-CFJRQAHESA-N 493.625 4.749 30 40 JJEB COc1ccccc1/C=N\OCc1nc2c3c(C)c(C)n(-c4nc5ccccc5s4)c3ncn2n1 95101281 XTYJRKHYUMPYST-PPDIBHTLSA-N 483.557 4.854 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C)o1 102703051 WGHDLLQNGSBAJJ-NPJIAGGLSA-N 475.541 4.934 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2ccc(C)cc2)nc1C 102705586 QCFFJNMTZAFAFV-YDJIHCHBSA-N 492.553 4.572 30 40 JJEB COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102872734 KMIBMEKGSVBNQQ-MRJHHRETSA-N 488.496 4.848 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1C 102932993 RCLCUIVTGAYIIP-IUKMQXEJSA-N 464.606 4.856 30 40 JJEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccccc2Cl)S1(=O)=O 224571676 UIWHRGHNBDLAEW-UHFFFAOYSA-N 495.000 4.630 30 40 JJEB C=CCOc1c(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cccc1OC 408529604 IPTDAQXWLOSPRO-PDGQHHTCSA-N 474.991 4.768 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)ccc1OCc1ccccc1Cl 408723410 VSBCUKSAIUKXGF-NVKINGDKSA-N 464.949 4.849 30 40 JJEB C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCC 408775090 NXPWRMXBHNRJBU-WOJGMQOQSA-N 499.361 4.696 30 40 JJEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC(=O)OCC 408780474 ZLNOKGUPBWNVMS-ZQMPRBCBSA-N 482.602 4.528 30 40 JJEB C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1Br 408988547 RFGYOBWOWDABGM-DHDCSXOGSA-N 475.726 4.642 30 40 JJEB CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1cc(Br)ccc1OCC#N 409035348 SHKDGTPGUCKGPJ-YRNVUSSQSA-N 486.194 4.853 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)S1 409076756 BRWDAQFTEYHEFM-ZHZULCJRSA-N 469.534 4.753 30 40 JJEB Cc1c(/N=C/c2cc(Br)cc(I)c2O)cccc1C(=O)O 409107107 UWSUDFKERIAPOR-CNHKJKLMSA-N 460.065 4.517 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409345723 NDPPXZDJQBIQLS-QFIPXVFZSA-N 463.607 4.630 30 40 JJEB Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 2360962 MJDAXLCSUIELQB-KKMKTNMSSA-N 460.950 4.694 30 40 JJEB COc1cccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)c1OC 2366918 QRMHWZFDRLBFAK-FJEPWZHXSA-N 494.555 4.935 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC 9065436 LJLYUWROTZOGRZ-OAQYLSRUSA-N 464.543 4.868 30 40 JJEB N#Cc1c(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)sc2c1CCCCC2 9714746 KSDDSYLAXDLTOH-UHFFFAOYSA-N 451.573 4.942 30 40 JJEB C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 9833676 SUPCMQHWWQXBCA-UHFFFAOYSA-N 459.325 4.777 30 40 JJEB COc1cc(/C=C2\Oc3c(ccc(OC(=O)c4ccc5c(c4)OCO5)c3C)C2=O)cc(OC)c1OC 11866190 YRBOKTPQGOAMIT-NKVSQWTQSA-N 490.464 4.585 30 40 JJEB biogenic Cn1c([C@@H](C#N)C(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)nc2ccccc21 32682250 KPKFRMVLRNJDQJ-SFHVURJKSA-N 464.934 4.518 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Oc2ccccc2)c1 33834189 FFDBPDWHVJDZLB-OHOZJJFFSA-N 475.541 4.655 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1C 34828193 QDWMAJNUOBKZDC-SFHVURJKSA-N 463.607 4.557 30 40 JJEB COc1ccc(-c2nnc(S/C(=N/Nc3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc3)n2C)cc1 35340410 YRTVJPPYRLIVRA-SLEBQGDGSA-N 488.529 4.800 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)cc1Cl 86053420 FWTZHNAIJNYROD-JOCHJYFZSA-N 483.927 4.743 30 40 JJEB CCOCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N/c1ccc(CC)cc1 105757827 RQKWLPYELDHXEM-ZKZPFDSASA-N 481.618 4.839 30 40 JJEB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2cn(CC#N)c3ccccc23)C(=O)O)n[nH]1 408633536 ZRIJPJWKXGQQPU-GRSHGNNSSA-N 465.922 4.830 30 40 JJEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1 408679654 JGJYQEVPPYXWFW-UHFFFAOYSA-N 452.532 4.622 30 40 JJEB CSc1ccc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc1 408753787 QFNCVFGNWMWBSU-XNTDXEJSSA-N 452.342 4.905 30 40 JJEB CCOc1ccc(N=C2S/C(=C\c3ccc(O)c(I)c3)C(=O)N2C)cc1 408964894 TUCBHERESFAERS-RZZJTRJGSA-N 480.327 4.629 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)ccc1O[C@H](C)C(=O)O 409013032 MAKMVWMFBTZYOO-NNLPOEPISA-N 489.553 4.746 30 40 JJEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1sc2c(c1C(=O)NCc1ccco1)CCCC2 409078338 HKXFRLGMKOZLBJ-QDCCHXAWSA-N 460.559 4.891 30 40 JJEB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCc1ccncc1 409150173 ARDGWZBRWUILAL-YDZHTSKRSA-N 457.511 4.777 30 40 JJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1OCC#N 409282119 ODKAPPVDEKZHBH-UHFFFAOYSA-N 495.377 5.000 30 40 JJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1O 409322849 YHFAIPSYXBOUPB-UHFFFAOYSA-N 456.340 4.803 30 40 JJEB CC(C)(C)[C@H]1CCc2c(sc3ncn(CC(=O)Nc4sc5c(c4C#N)CCC5)c(=O)c23)C1 935953 YUEBLTMMPDCHCZ-ZDUSSCGKSA-N 466.632 4.670 30 40 JJEB COc1cc(/C=C2\Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)cc(OC)c1OC 2099193 QPTBLTYYBNFURD-JMIUGGIZSA-N 450.418 4.687 30 40 JJEB biogenic COc1ccc(OC)c(-n2c(SCC(=O)Nc3ccccc3C#N)nnc2-c2ccc(C)cc2)c1 3221736 UJKVVPQJQZTTDH-UHFFFAOYSA-N 485.569 4.862 30 40 JJEB N#Cc1ccccc1NC(=O)COc1c(Br)cc(Br)c2cccnc12 3232981 BZSRLWRYILGATR-UHFFFAOYSA-N 461.113 4.649 30 40 JJEB aggregator CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2)cc1 9110745 XYPZYJIUWYCFNP-QHCPKHFHSA-N 457.482 4.655 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)c1 9425000 RPTZNEAZDDKBMA-MHZLTWQESA-N 497.547 4.844 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccco2)cc1 9460985 LVDWKKWUDQYPBY-IBGZPJMESA-N 496.541 4.793 30 40 JJEB Cc1ccccc1-n1c(C)nnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1 9478165 RIFQFVAMAGDPKT-UHFFFAOYSA-N 470.602 4.953 30 40 JJEB Cc1ccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCc4ccccc4)cnc32)cc1 13514104 UIDVQYLCZLTFFF-OCSSWDANSA-N 458.525 4.728 30 40 JJEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)o1 15222954 YQASAUIGGXCBRM-ONUIUJJFSA-N 490.568 4.775 30 40 JJEB CCCCN1C(=O)CC[C@@H](C(=O)OCc2cn3ccccc3c2C#N)[C@H]1c1ccccc1OC 32899044 IGEALGKYWOANFC-QFQXNSOFSA-N 459.546 4.643 30 40 JJEB O=C1N/C(=N\c2cccc(C(F)(F)F)c2)S/C1=C/c1cc(O)c(O)c(Br)c1 35179624 WKSFYLJVVAYFFT-AWNIVKPZSA-N 459.243 4.771 30 40 JJEB Clc1ccc(Sc2ccccc2/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1 59514472 QPGLMHPYRFYOPP-YZSQISJMSA-N 496.040 4.559 30 40 JJEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cn(CC(=O)O)c3ccccc23)C1=O 100333953 DDWOKZHYMZEYEV-ODLFYWEKSA-N 482.945 4.923 30 40 JJEB N#Cc1c(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)sc2c1CCCC2 102572166 HHFRNGOVMFAGGZ-CFYSCFQDSA-N 486.439 4.787 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1C 107752569 LGQQCXGOLQFPNH-IBGZPJMESA-N 463.607 4.611 30 40 JJEB C#CCOc1ccc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1Br 409118059 SFHSZVHNMMTNQL-FQEVSTJZSA-N 482.330 4.527 30 40 JJEB COC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1 409326483 KRUTZKQSSNGXCP-UHFFFAOYSA-N 498.377 4.641 30 40 JJEB CC(C)OC(=O)COc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409405810 VRGAMFGQTOSLPA-UHFFFAOYSA-N 475.932 4.930 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O 1531296555 GZGULCSWPKHFGD-FAJRRQPCSA-N 479.718 4.822 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 781341 JGMJONOJAJJJIT-GYCJOSAFSA-N 453.560 4.690 30 40 JJEB Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(Br)cc2Br)n1 847145 VQGPWDJAGIOHCF-UHFFFAOYSA-N 455.175 4.826 30 40 JJEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 3098483 KKUYTYAYAYENLY-QHCPKHFHSA-N 496.357 4.889 30 40 JJEB COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 6077295 CMIMDTTZXYBKNC-AVRWGWEMSA-N 455.514 4.684 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC 9068567 LSJCXBMQMVKOKX-FQEVSTJZSA-N 468.506 4.699 30 40 JJEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)nnc1-c1ccoc1C 9749114 YCXNOTRVXYXUTH-UHFFFAOYSA-N 464.551 4.529 30 40 JJEB CN(CC(=O)NC1(C#N)CCCC1)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1 13108458 WORULNJAUJTAGL-UHFFFAOYSA-N 461.997 4.636 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(F)cc3)c2c1 15920333 RTJIBKOWSBXGLM-QHCPKHFHSA-N 460.461 4.730 30 40 JJEB C=CCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OCC 16741940 YLYPIZDQTOTDAF-SANMLTNESA-N 490.600 4.870 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(C)cc1 20029635 HPOPQTLXDRDOTH-XMMPIXPASA-N 450.579 4.702 30 40 JJEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(C)cc2C)ccc1O 25336483 RPSRSIVYBNANMV-ZVHZXABRSA-N 484.534 4.563 30 40 JJEB CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(OCN(c2ccccc2)C(C)C)cc1 28114300 WJNHONYORJAWEK-WGOQTCKBSA-N 465.623 4.791 30 40 JJEB CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 33936027 UJOAYURSDMWSAN-WVMBUTMQSA-N 467.562 4.971 30 40 JJEB COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(NC(=O)c3ccc(Cl)nc3)cc1)=C2 62001361 DKTGWOGBVYPYQS-UHFFFAOYSA-N 477.948 4.716 30 40 JJEB biogenic CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 102489788 AIBIWYFYTWGEFH-ZHHPLPSFSA-N 474.469 4.628 30 40 JJEB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1cc(Cl)ccc1OC 408639477 XQQCUGAUIJKHDA-UHFFFAOYSA-N 462.362 4.883 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCC 408852967 KEJJYSFGYGJBQE-XDHOZWIPSA-N 483.362 4.860 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1 409223201 FXIUZWLUFBCHRC-XDHOZWIPSA-N 458.333 4.933 30 40 JJEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc(Cl)c1OCC(=O)O 409231132 HUVMAHGQPIJRFA-MJCMWSLQSA-N 478.929 4.965 30 40 JJEB CC(C)(C)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br 409352841 FBNMNNAFUHIIDU-UHFFFAOYSA-N 464.747 4.825 30 40 JJEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCC#N 1531255696 HHJOYJREKOPAKJ-IXORVSQSSA-N 483.366 4.856 30 40 JJEB C=CCn1c(SCC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)nnc1-c1cccs1 2366334 VEVUZLCZTHPAGP-UHFFFAOYSA-N 496.639 4.968 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 4763214 OVJPPXCLWMJCQJ-XPEQFSOGSA-N 495.616 4.964 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nc2sc(C)c(C)c2c1=O 9403101 NMWMJNXZBKHWPW-LBPRGKRZSA-N 478.983 4.942 30 40 JJEB C/C(=N\Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1cc(Cl)ccc1Cl 12562381 UGDPCFGDHAVWRB-CIAFOILYSA-N 457.339 4.522 30 40 JJEB C=CCn1c(SCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)nc2sc(C)c(C)c2c1=O 12749159 PLSDAEHXEVLHOX-QFIPXVFZSA-N 499.658 4.638 30 40 JJEB COc1cc(C(=O)Oc2ccc(/C=N/Nc3ccc(Cl)c(C(=O)O)c3)cc2)cc(OC)c1OC 13074689 VKYBNWKQUCCJFQ-LGJNPRDNSA-N 484.892 4.729 30 40 JJEB Cc1c(C#N)c(NC(=O)COC(=O)COc2cccc(C(F)(F)F)c2)n(C2CCCC2)c1C 14777062 VEGKUQDLYBGRSI-UHFFFAOYSA-N 463.456 4.671 30 40 JJEB O=C(C[C@@H]1S/C(=N/N=C2c3ccccc3-c3ccccc32)NC1=O)Nc1ccc(Cl)cc1 16713197 WLULJZYJBYQWQE-FQEVSTJZSA-N 460.946 4.689 30 40 JJEB CC(=O)N(c1nc(/C=C/C(O)=N/c2nc(-c3cccc(C)n3)n[nH]2)cs1)c1ccccc1F 58323651 KPBYATMARUWKJX-ZHACJKMWSA-N 463.498 4.757 30 40 JJEB COc1cc(C(=S)N2CCN(Cc3ccccc3)CC2)ccc1OCc1ccccc1C#N 108929033 VUQPJGOGRCYAGM-UHFFFAOYSA-N 457.599 4.639 30 40 JJEB COc1ccc(-n2cccc2/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1 408928994 GHZNYVGBUSONFR-BDMFQALQSA-N 474.586 4.556 30 40 JJEB C#CCOc1cc(Br)c(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC 408964946 IURFASAPNGYZJP-YBFXNURJSA-N 457.349 4.670 30 40 JJEB CCOC(=O)COc1ccc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1OCC 408995636 CXJRETQKIKGQAQ-QNGOZBTKSA-N 497.569 4.571 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3OC(C)=O)cc12 409274648 FJKFHZMVNSSNCN-UHFFFAOYSA-N 496.523 4.692 30 40 JJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 1413456 FOJQGCCYMZVNCF-VWLOTQADSA-N 498.510 4.915 30 40 JJEB Cc1nc2c(c(=O)n1CCc1ccccc1)c1nc3ccccc3nc1n2/N=C/c1ccccc1 2407433 HTCFJHUFGROOFY-RDRPBHBLSA-N 458.525 4.728 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)n(Cc2cccs2)c1C 8860856 RVWGFQFWSFVOOB-JOCHJYFZSA-N 476.602 4.633 30 40 JJEB C=CCn1c(SCc2nc3c(c(=O)[nH]2)C2(CCCC2)Cc2ccccc2-3)nc2ccccc2c1=O 9067014 USXYGXASFKTQKF-UHFFFAOYSA-N 482.609 4.993 30 40 JJEB COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2cccs2)cc1 13144399 RAXUOSTYFQBQTR-FDHBPBSMSA-N 495.582 4.615 30 40 JJEB COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2Cc2ccccc2)cc1 13686882 WATSFUIBUKMNJF-PQHDRGKASA-N 475.570 4.864 30 40 JJEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OC)cc1)O2 16741242 ISLUWLHGRWWNRI-IWIPYMOSSA-N 452.466 4.951 30 40 JJEB Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3cccc(C#N)c3)nnc12 21259347 RGVYXAZAODJMCH-GOSISDBHSA-N 494.580 4.641 30 40 JJEB O=C(C1CCN(C/C(O)=N/c2nc(-c3ccc(F)c(F)c3)cs2)CC1)N1CCCCCC1 23846235 IDDUZHIABNWBNU-UHFFFAOYSA-N 462.566 4.791 30 40 JJEB O=C1/C(=N/Nc2cccc(Br)c2)C(CSc2ccccn2)=NN1c1ccccc1 27026120 ADTWCDYVGFBNIX-LKUDQCMESA-N 466.364 4.807 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 33803292 DHAPKTJLICXRMS-IBGZPJMESA-N 493.633 4.620 30 40 JJEB Clc1cccc(/C=N\Nc2nc(Nc3cccc4ccccc34)nc(N3CCOCC3)n2)c1 34868421 VHSLLVYGNUSALI-QQXSKIMKSA-N 459.941 4.704 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccccc3OC)sc2c1 102525372 SSXNQIBRFNMZNW-HOGKFDNTSA-N 472.522 4.940 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(O)c(OCC)c2)cc1 102530750 ILYBECWGNTZGNN-ZHHPLPSFSA-N 478.501 4.502 30 40 JJEB C[C@H]1C[C@@H](C)CN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Cl)cc2)C1 102611593 CNDWBKIYZKXJNT-RVSDAQEESA-N 458.967 4.571 30 40 JJEB N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 226084932 BTJMNOGUEPYECU-UHFFFAOYSA-N 489.475 4.590 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(OC)cc4)cc3)S2)cc1 408752315 DHGUORGTTWERSR-HAHDFKILSA-N 489.553 4.613 30 40 JJEB C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC 408896032 JDVJWSNTOXAOCC-UHFFFAOYSA-N 470.363 4.513 30 40 JJEB CCCCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccccc1 409016649 VFJWCXJARKXQFI-JOVHBIDHSA-N 454.548 4.951 30 40 JJEB C#CCOc1c(Cl)cc(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 409145349 OMTZXJIDMLBXOT-GOSISDBHSA-N 450.343 4.821 30 40 JJEB CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409306954 QOIABHDPLSMNRR-UHFFFAOYSA-N 473.327 4.646 30 40 JJEB CN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccco2)cc1 8997086 OPLALSKPOIOYGG-NRFANRHFSA-N 455.518 4.618 30 40 JJEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)[C@@H](C#N)c2ccccn2)c1 9282907 OCIWJJLOEIJUJR-NRFANRHFSA-N 481.961 4.615 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9461923 YCTXTQBWXMTQLJ-XMMPIXPASA-N 492.528 4.960 30 40 JJEB COc1ccc(Cc2nnc3n2N(C(C)=O)C(c2ccc(Cl)c(Cl)c2)=C(C(C)=O)S3)cc1 9737553 GWNWXDOALUCVQJ-UHFFFAOYSA-N 489.384 4.732 30 40 JJEB COc1cccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccc(OCC(C)C)cc2)c1 21487072 NRSHTXGTOKNTSH-QPLCGJKRSA-N 452.576 4.769 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 24081102 HEGJJZUWGGVIEY-HSZRJFAPSA-N 468.981 4.743 30 40 JJEB C=CCN1CC(Oc2ccc(OC)cc2)=NC(SCC(=O)Nc2cccc(Cl)c2C)=N1 57401663 JULUPGIVHHPIPZ-UHFFFAOYSA-N 458.971 4.579 30 40 JJEB C=CCOc1c(I)cc(CNc2cccc(C(=O)O)c2)cc1OCC 408608444 LPGGIUPOAMQALC-UHFFFAOYSA-N 453.276 4.565 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(Br)c1 408702501 FLQFDNGOAVSCTR-SFHVURJKSA-N 464.381 4.904 30 40 JJEB C#CCOc1cc(Br)c(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OC 408764002 HSOJZMSEGSACKB-NDENLUEZSA-N 471.376 4.924 30 40 JJEB CCOc1ccccc1[C@H]1C(C(=O)OC2CCCCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 4765804 NONKJJDOEACDMI-LAMXGVLKSA-N 495.616 4.964 30 40 JJEB CCOc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(C[C@H]3CCCO3)C1=O)OCO2 8451837 CAMATYYYZAVKDI-RWUQEKKYSA-N 452.532 4.597 30 40 JJEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1 8744263 UCYASEUULOEOPI-VWLOTQADSA-N 470.525 4.755 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(OC(C)C)cc1 8893724 HIQRPYXSTZNQMZ-SBXHHDGASA-N 450.579 4.546 30 40 JJEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(OC)c(OC)c2OC)C1=O 9721130 MDDIONIXVZNDDM-AQTBWJFISA-N 455.532 4.564 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)c(C)c1 9994533 MZGAZXQCSMRKBT-DEOSSOPVSA-N 458.489 4.872 30 40 JJEB COc1ccc([C@@H](C#N)N2CCN(C(=O)CSc3c(Cl)cccc3Cl)CC2)cc1 12926917 LOGACLJQZIIPEE-LJQANCHMSA-N 450.391 4.503 30 40 JJEB Cc1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 13142564 QGMUJAJUHIUGKH-RHLNUJDMSA-N 459.553 4.599 30 40 JJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccc(O)c1)c1c([nH]n(-c3ccccc3)c1=O)N2 18197075 CSJXIXPJCXZLAJ-AOMKIAJQSA-N 455.539 4.891 30 40 JJEB CC1(C)[C@H]2CC[C@]1(C)/C(=N/NS(=O)(=O)c1cc(Br)ccc1Br)C2 39948230 CHZQGLCYMYRUGA-HMYKDYFWSA-N 464.223 4.692 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 102538662 XLHUAFIYJSCRJD-NPJIAGGLSA-N 473.525 4.946 30 40 JJEB COc1cccc(/C=N/Nc2ccc(C(F)(F)F)cn2)c1OCC(=O)Nc1ccc(F)cc1 409089942 PHLGDBBIVKDNEK-IPBVOBEMSA-N 462.403 4.712 30 40 JJEB CC(C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409282541 PTBMCSIGBLPULU-UHFFFAOYSA-N 473.327 4.860 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1ccccc1 409402714 FYFGPMHHSQEVMY-BSWISCRUSA-N 495.373 4.568 30 40 JJEB COc1ccc(/N=C2/S/C(=C\c3cc(Br)ccc3OCC#N)C(=O)N2C)cc1 2175415 HERNWESILPKUCC-TXFBGOCOSA-N 458.337 4.594 30 40 JJEB COc1ccccc1NC(=O)c1c(C)nc(SCC(=O)OC(C)C)c(C#N)c1-c1ccco1 3186165 NNFINBDSLQQDCG-UHFFFAOYSA-N 465.531 4.826 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OCC)c1 8439705 ONEFJMBIHQKOJU-WAIKUNEKSA-N 453.560 4.777 30 40 JJEB N#C[C@@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 8980306 NQACPCCVWPQCES-JOCHJYFZSA-N 473.552 4.579 30 40 JJEB C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1cc(Br)ccc1Cl 9667394 QNSPUASZQOZZRL-UHFFFAOYSA-N 462.731 4.990 30 40 JJEB O=C1N/C(=N\N=C\c2ccc(Br)cc2)S[C@@H]1Cc1ccc(SC(F)F)cc1 12192136 RKOPYXZCNMUSPC-WPZNHYQYSA-N 470.364 4.928 30 40 JJEB C=CCN1C(=O)/C(=C/c2cccc(OCCOCCOc3ccc(C)cc3)c2)SC1=S 26712546 UNMIKPYENGFVGQ-XLNRJJMWSA-N 455.601 4.857 30 40 JJEB COc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2C#N)cc1 36627783 CPRKONKNYBTJIG-UHFFFAOYSA-N 452.536 4.530 30 40 JJEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 102929025 WTVVJJRWUBSTKK-MRJHHRETSA-N 476.510 4.841 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)cc1 1531276760 YKJISQFBFAOIQS-PCLIKHOPSA-N 453.384 4.984 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 863497 XOYXDKMRGRXFFA-IQGLISFBSA-N 492.528 4.537 30 40 JJEB Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1 2344845 PLWNSLHPAIXBPB-UVHMKAGCSA-N 479.924 4.674 30 40 JJEB N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)sc2c1CCC2 8966263 NQDQEOWLUUKGAX-UHFFFAOYSA-N 461.572 4.739 30 40 JJEB C#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O 15012955 KUJRPDUYKGYCCD-UNOMPAQXSA-N 471.918 4.685 30 40 JJEB COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccccc3)C(=O)C=C(C)[C@@H]2C(=O)Nc2ccccc2)cc1 15105930 UELGRYBRMVCZON-GSDHBNRESA-N 454.526 4.818 30 40 JJEB CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCN3CCOCC3)n2)cc1 82087323 VBBPHSNMXOZDFY-UHFFFAOYSA-N 451.514 4.852 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc(OC)c1 102715535 IVHJBZXRTOFAGJ-CJJGVWJISA-N 487.552 4.651 30 40 JJEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 104137405 OEBVQEJJJNANAW-ZHHPLPSFSA-N 479.916 4.992 30 40 JJEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223567007 YGXPVQIYSDVTSO-SANMLTNESA-N 462.977 4.963 30 40 JJEB COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(OC)c2)C4=O)cc1 604405022 UHRROMBSWIHXOS-AYBNGVQBSA-N 458.466 4.770 30 40 JJEB biogenic COc1ccc(/C=C2\Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)cc1OC 2106227 PICUSALGGJHSLS-JJFYIABZSA-N 492.480 4.565 30 40 JJEB biogenic COc1cc(/C=C2\Oc3cc(OC(=O)/C=C/c4ccccc4)ccc3C2=O)cc(OC)c1OC 2155638 GLEQQINEHVYLEH-IKVHAALSSA-N 458.466 4.947 30 40 JJEB biogenic CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OCC)c1 2772021 WTSQUMRNGPNCGH-CJAUYULYSA-N 497.613 4.794 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 8859763 IHJVSCYQSJRIOF-VWLOTQADSA-N 487.556 4.515 30 40 JJEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Oc2ncn3nc(-c4ccccc4O)nc3c21 13572888 VDCCNYWFWSRQRQ-OAQYLSRUSA-N 468.513 4.673 30 40 JJEB O=C(NCc1ccccc1)c1ccccc1N/N=C1/C(=O)N(c2ccccc2)N=C1c1ccccc1 13574629 VZGBMFUJFKZTKS-QVAGMWBUSA-N 473.536 4.836 30 40 JJEB CCCCCCN1C(=O)[C@@H](CC(=O)NCc2ccc(OC)cc2)S/C1=N\c1ccccc1 16638185 LPUPYPBAURZXGP-MCMRFMRISA-N 453.608 4.914 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC 26456792 HTCKGYCWGVTSAP-QLXKLKPCSA-N 473.573 4.816 30 40 JJEB COc1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cs2)cc1 27020108 DQMULNMOODTPRC-LFVJCYFKSA-N 470.620 4.829 30 40 JJEB CC/C(=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(OC)cc1)c1ccccc1 33718826 MLXSUXDGOHXTLW-ATJXCDBQSA-N 454.508 4.630 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@H](C)NC(=O)c1ccccc1F 33785105 SRQQXWLYXPPKJF-KRWDZBQOSA-N 489.576 4.978 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@@H]3c3ccccn3)c2c1 35164114 LHOVVPGYTIOOMB-KYGIIIMWSA-N 479.536 4.792 30 40 JJEB COc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 96451890 KKCSUMQEYLDQNF-JGMOMGQESA-N 471.509 4.895 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1 101313640 DHCMYSOYSCKPFU-IIHDFJPDSA-N 471.509 4.790 30 40 JJEB CCCCOc1ccccc1[C@@H]1C(C(=O)O[C@H](C)CC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 102009592 VVGKVIVMULHCIP-JXLUEJIVSA-N 483.605 4.820 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccnc3)cc2)c1 102887233 AVWZTPFLLKOYJW-UUALVTFQSA-N 491.547 4.986 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 104081153 ZNQDJCHIGGMQAQ-AYWGPLOBSA-N 476.916 4.933 30 40 JJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 251086324 TUIRMFXLSQULNG-SUAXQCKLSA-N 480.524 4.810 30 40 JJEB CCc1nc(S/C(=C\c2cc(Br)ccc2OCc2ccccc2C#N)C(=O)O)n[nH]1 408632821 TWTWQVYSZDRZEF-ZDLGFXPLSA-N 485.363 4.798 30 40 JJEB N=C(N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl)N[N+](=O)[O-] 408734825 FIHSDSWFZHIIDP-AERZKKPOSA-N 451.097 4.519 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccccc1Cl 408872537 FXJDEFUSSKAETA-ZCSHXWBDSA-N 476.960 4.705 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(C(C)C)c(OC)cc2C)C1=O 409053585 NGVDYZBWYDEIST-STZFKDTASA-N 465.571 4.989 30 40 JJEB C#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)ON=C1c1ccccc1 409086052 UMAMNEIFKVACRZ-GDNBJRDFSA-N 461.109 4.568 30 40 JJEB Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2/C=C2\C(=O)ON=C2c2ccccc2)cc1 409090300 MEYGDSWRDQILPX-ZHZULCJRSA-N 453.903 4.761 30 40 JJEB C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCCC3)c3c(CC)cccc23)C1=O 409137050 WDMGTERWXSFAES-QNGOZBTKSA-N 451.592 4.829 30 40 JJEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc([N+](=O)[O-])cc(Br)c2O)S1 409237536 VDNCOQFDLCKKFD-MKMNVTDBSA-N 468.716 4.916 30 40 JJEB CCOC(=O)C1=C(c2ccccc2)NC(Sc2nc(C)cc(CNC)c2C#N)=N[C@H]1c1ccccc1 409335266 KRTXBGZYIYALLE-DEOSSOPVSA-N 497.624 4.748 30 40 JJEB COc1cc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)ccc1OCC#N 409343589 DZQVFQHVFGQLSX-BOPFTXTBSA-N 461.362 4.766 30 40 JJEB C=CCc1cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OC)c1O 1531333488 UBFMAVFFHRKYMP-AFUMVMLFSA-N 470.367 4.827 30 40 JJEB COc1cccc(/C=C2\Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)c1OC 2100417 CDJRJXDYWNWCBF-NHDPSOOVSA-N 492.480 4.565 30 40 JJEB biogenic COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1OC 2405125 QWFBUXILXKHPCB-DEOSSOPVSA-N 496.567 4.900 30 40 JJEB N#C[C@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 2422295 HFKLRQMIFPEQAN-QHCPKHFHSA-N 497.986 4.960 30 40 JJEB COc1ccc2c(CCN/C(=N/C(=O)c3ccc(Cl)cc3)Nc3nc(C)cc(C)n3)c[nH]c2c1 8758399 WWHABGOQSNZVOW-UHFFFAOYSA-N 476.968 4.677 30 40 JJEB COc1cc(OC)cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 8831570 WZQUAXRCEDWJDB-CQSZACIVSA-N 457.621 4.915 30 40 JJEB COc1cc(OC)c([C@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1OC 9486600 UTQFPUUAAXRLTA-IZHWHUGBSA-N 462.502 4.673 30 40 JJEB C=C(C)Cn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccncc1 16788636 MNHKGKHSWAKUSD-UHFFFAOYSA-N 458.385 4.718 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2C(F)(F)F)cc1OC 18198480 MGNBNGPYYGNGGY-FPTDNZKUSA-N 470.451 4.730 30 40 JJEB COc1cccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 19867736 ULAUXFIDTWGAGN-KHOMTPLRSA-N 479.598 4.841 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C 24081465 REPVUEONNBETFO-HSZRJFAPSA-N 468.981 4.743 30 40 JJEB C=CCOc1cccc(NC(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)c1 35476017 DCTRKHLPHHCOFK-UHFFFAOYSA-N 499.386 4.828 30 40 JJEB COc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c([N+](=O)[O-])cc1OC 83313148 GGWQBTSXCJZKRS-CHHVJCJISA-N 454.291 4.810 30 40 JJEB COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)cc1OC 100748048 DBQPLZZVZIOYBC-CVJKAFSHSA-N 485.492 4.585 30 40 JJEB biogenic COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 102929024 WTVVJJRWUBSTKK-JBCNATCCSA-N 476.510 4.841 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OC)c(OC)cc2Cl)C1=O 409008529 ZRMSLDMMHXVZHO-ODLFYWEKSA-N 487.961 4.527 30 40 JJEB CC(=O)Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409114118 CKHPMSZYGFPFOR-WSDLNYQXSA-N 496.461 4.967 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 409349064 QMPBIAIVOFYWDO-UHFFFAOYSA-N 492.004 4.932 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1ccccc1O 409412719 ZKUXWORXRXTFPK-UHFFFAOYSA-N 479.787 4.983 30 40 JJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 2203433 NILBQPXHHIJRJI-UHFFFAOYSA-N 458.971 4.826 30 40 JJEB O=C(/C=C/c1cccc([N+](=O)[O-])c1)/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21 3177566 QRCSCMINXUZSDR-GTZRNUIVSA-N 463.291 4.602 30 40 JJEB COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc23)cc1 8836149 YUQJKNOQGKTFLS-FJEPWZHXSA-N 484.947 4.641 30 40 JJEB CC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 9041407 PGWSHIOZPNPVJD-XTCLZLMSSA-N 458.503 4.949 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1 9242413 MOYMDLXDJIRFPM-LJQANCHMSA-N 453.292 4.837 30 40 JJEB N#Cc1ccccc1COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Br 9805857 FTNXVCGSIDCILQ-WYMPLXKRSA-N 452.268 4.649 30 40 JJEB Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2C#N)cc1 12421293 AGTJMELCTOVEDS-UHFFFAOYSA-N 484.581 4.881 30 40 JJEB C#CCn1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 14408360 PEJKUSAKXGWZQP-JUXURWKPSA-N 455.517 4.501 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2C#N)c(OC)c1 19804516 ZZXDSQXECUNZKJ-AREMUKBSSA-N 492.531 4.887 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(F)cc2)cc1C 24080881 NLKNFDQNSHWMEQ-DEOSSOPVSA-N 468.569 4.843 30 40 JJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 24146884 YUERTUWTBISSGH-SIBVEZHUSA-N 492.616 4.719 30 40 JJEB N#Cc1ccccc1CN(Cc1ccccc1C#N)S(=O)(=O)c1ccc(Br)cc1 24833299 NVJFBXVVKCUKQU-UHFFFAOYSA-N 466.360 4.584 30 40 JJEB CCCCCCCOc1ccc(C(=O)N(Cc2ccc(OC)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 97953162 KUUYBABKIZXDNF-HSZRJFAPSA-N 473.635 4.874 30 40 JJEB CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102374177 GHSZROCWFZODJL-AYWGPLOBSA-N 479.964 4.836 30 40 JJEB C=CCNC(=O)c1ccccc1N/C=C1\C(=O)N(c2ccc(C)cc2C)C(=O)c2ccccc21 103004542 UHNWVWRHXBPMRS-QJOMJCCJSA-N 451.526 4.859 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1 408702643 MTAZGLRVEFXEOM-HXUWFJFHSA-N 458.352 4.843 30 40 JJEB COc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1OCC(=O)Nc1ccc(C)cc1 408931544 NABULVFHJHLFCO-MTDXEUNCSA-N 459.546 4.608 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1ccc(C)cc1 409136803 VPIXKCOPSQWLNI-FYJGNVAPSA-N 467.543 4.822 30 40 JJEB C=CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2C)C1=O 409141060 TYQISBFPSAZQOY-BKUYFWCQSA-N 452.536 4.825 30 40 JJEB CCOc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1OCC 409143496 FIJBEPMAXUDPFL-TUXOLSEKSA-N 466.537 4.710 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(C)cc2)nc1C 2703902 HYLAXWCGBLNYIB-HXUWFJFHSA-N 472.522 4.959 30 40 JJEB COCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Br)S/C1=N\c1ccccc1 8400673 MBZLZGNSFBBVMA-RINAVELBSA-N 477.380 4.717 30 40 JJEB CC(C)CC(=O)O/N=C1\C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccc([N+](=O)[O-])cc21 8762723 HDADGVGUGVIQGX-NMWGTECJSA-N 450.278 4.742 30 40 JJEB CSc1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)NC2CCCCC2)cc1 8951458 WNPZIBPXNGVTGM-VYVDHXHBSA-N 452.671 4.914 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2OC)cc1 9301925 TYVFELBHTBBKTA-FQEVSTJZSA-N 450.516 4.560 30 40 JJEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 9375277 BBSBVBVHQRJRPT-XMMPIXPASA-N 459.498 4.885 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(C)n2C2CCCCC2)n(Cc2ccco2)c1C 9533367 WQAGGPAOFPSBKP-UHFFFAOYSA-N 452.584 4.754 30 40 JJEB C=CCn1c(SCC(=O)N(CCC#N)c2ccc(C)cc2)nc2sc(C)c(C)c2c1=O 9587472 UQFGMAQCXRUIQS-UHFFFAOYSA-N 452.605 4.608 30 40 JJEB COc1ccccc1/N=C1\NC(=O)[C@@H](CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)S1 12995488 AYSNKMXQLMODQO-OAHLLOKOSA-N 458.754 4.903 30 40 JJEB C/C(=N/N)c1ccc(NC(=O)COc2ccc(-c3[nH]nc(C)c3Oc3ccccc3)c(O)c2)cc1 13721980 NXOPZZQMCCCOQH-MWLSYYOVSA-N 471.517 4.583 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccncc1)[C@@H]2c1ccco1 20503217 REBZFJWUFLOXKK-AREMUKBSSA-N 456.546 4.607 30 40 JJEB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNc1cccc(C#Cc2cccs2)c1 24984621 RWVTXSCBZAOGCB-UHFFFAOYSA-N 493.654 4.682 30 40 JJEB C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2cccc(C(F)(F)F)c2)c1=O 28538698 KWJDGBUZCRHBIQ-UHFFFAOYSA-N 478.496 4.896 30 40 JJEB CCc1nnc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)s1 30823044 DPNGAYWRWZTADA-QFIPXVFZSA-N 465.604 4.781 30 40 JJEB Fc1cnc(N/N=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)nc1N1CCOCC1 32170370 ZGIYSWYDGHUNNP-PPDIBHTLSA-N 476.339 4.784 30 40 JJEB CN1/C(=C\C(=O)C(=O)C2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)C(C)(C)c2ccccc21 33405209 ZZZUKLDLRLWYTQ-NTTDJHBSSA-N 468.597 4.900 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Oc2ccccc2)c1 33834190 FFDBPDWHVJDZLB-OAEOJWKDSA-N 475.541 4.655 30 40 JJEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1cccc2ccccc12 59139882 BHRIAAOXNPTNLN-UHFFFAOYSA-N 456.567 4.746 30 40 JJEB O=C1C(=O)N(Cc2ccccc2)[C@@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102563120 MXTJUMZCUZDGIB-AYWGPLOBSA-N 461.901 4.733 30 40 JJEB CCOc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC 102660383 KBRANPIEZXAZBV-HLNFITAXSA-N 491.363 4.788 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C)cc1 102861608 YHLXTRDNBINBFY-ZHHPLPSFSA-N 462.546 4.513 30 40 JJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccccc3OC)sc2c1 102863156 QEAWLXMJXKHPGX-JBCNATCCSA-N 476.510 4.923 30 40 JJEB Cc1ccc(S(=O)(=O)OC[C@@]2(C)[C@@H]3C=C[C@@H](C3)[C@@]2(C)COS(=O)(=O)c2ccc(C)cc2)cc1 104125536 QZLDWOSYVWZDCX-NYSUNNPDSA-N 490.643 4.633 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1OC 110422790 HGFSEPBLCYGLBJ-SRZZPIQSSA-N 484.643 4.709 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)S2)cc1 408754977 LYJTUHKGKUOEIB-STZFKDTASA-N 495.538 4.563 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)ccc1O[C@H](C)C(=O)O 409008911 AEGIPWMCCUSESA-VLWLMIQISA-N 467.330 4.746 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409086061 YDPNKVOAZNDWIR-BDBJJQEMSA-N 497.378 4.968 30 40 JJEB CCN1C(=O)/C(=C\c2cc(Br)c(O)c([N+](=O)[O-])c2)S/C1=N/c1ccc(OC)cc1 409251676 VOCXPDOJFJFFDQ-OZZFTROTSA-N 478.324 4.695 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@H](C)C(=O)O)c2ccccc12 409279369 HFGOMKOHHOEXBR-CQSZACIVSA-N 481.350 4.512 30 40 JJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1O 409291992 ZDDHGNDIHBUDQM-UHFFFAOYSA-N 456.340 4.803 30 40 JJEB CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C#N)cc3)c(OC)c2)C1=O 409349922 RZUOTNUKJSUSKG-VCHYOVAHSA-N 473.348 4.965 30 40 JJEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1OC 409357695 CWLQBRRLVOMRIJ-UHFFFAOYSA-N 458.584 4.776 30 40 JJEB Cc1cc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)ccc1Br 409377954 LAMFSVMQGQMDMJ-FSJBWODESA-N 496.199 4.508 30 40 JJEB CCOc1c(OC)cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531269312 XNLNKHBTKZBOJX-XHCMJAMOSA-N 488.382 4.971 30 40 JJEB Oc1c(Br)cc(Br)cc1/C=N/n1c(-c2ccccc2)n[nH]c1=S 1880103 UUZDZFURHMZYQO-QGMBQPNBSA-N 454.147 4.720 30 40 JJEB Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1 1898438 MJJVUIIEEGAOPD-UVHMKAGCSA-N 456.893 4.660 30 40 JJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)c(OC)c1 2102005 DUEVNNXFXMYASB-YVNNLAQVSA-N 492.480 4.565 30 40 JJEB biogenic Cc1c(/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)c(N2CCCCC2)n(C)c(=O)c1C#N 2250843 SMMYYOUAJCBTHZ-RHTHQAGFSA-N 478.643 4.518 30 40 JJEB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N(CCC#N)c2ccccc2)c1 3307134 YNMOKFHVXINGIM-UHFFFAOYSA-N 467.978 4.721 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2sc3c(c2c1=O)CCCCC3 8439765 ZVFLXJJMDCFCFA-UHFFFAOYSA-N 467.616 4.846 30 40 JJEB Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)OCC(=O)NC1(C#N)CCCCC1 8942705 OSEXRIMETYWLQM-UHFFFAOYSA-N 461.518 4.523 30 40 JJEB C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(NC(=O)c2ccccc2)cc1 9310468 GLPOZTBBBWJAFN-QNKGDIEWSA-N 498.635 4.941 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)ccc1O 9312660 OXIAWAIBRABKKT-DNOBIOAJSA-N 499.563 4.935 30 40 JJEB biogenic Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2cc(Cl)ccc21 10059532 KMVCMGQJOUUGGP-DIPPXIFJSA-N 475.928 4.784 30 40 JJEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2)cc1 20368066 JUASWSUDKQERQZ-OEAKJJBVSA-N 459.365 4.649 30 40 JJEB C=CCn1c(C)nnc1SCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 33470923 MSQVIABCMWWFCC-UYVSVIITSA-N 463.563 4.874 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccccn2)cc1 102732696 ZDVRBWICCFNGOK-SBXHHDGASA-N 458.514 4.894 30 40 JJEB C#CCOc1c(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Br)cc1OC 214222731 BYRGRDWYFUUFOB-VCHYOVAHSA-N 476.323 4.845 30 40 JJEB C=CCc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)O 408902989 TXQSFGDHHXCPEZ-CPNJWEJPSA-N 455.557 4.683 30 40 JJEB CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c1O 408964297 FYPHQCOLSAYDIB-VGOFMYFVSA-N 454.291 4.898 30 40 JJEB O=[N+]([O-])c1ccc(/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccccc2)cc1 409074529 MSDMBHZDGQIKFU-FYJGNVAPSA-N 461.293 4.876 30 40 JJEB COc1ccc(N=C2S/C(=C/c3cc4c(cc3OC)OCO4)C(=O)N2Cc2ccco2)cc1 409107650 STSJOJGEJMVXNN-GFWLDFGPSA-N 464.499 4.830 30 40 JJEB COc1cccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1OCC(=O)Nc1ccccc1 409215923 CEQZDBCSIXGDBR-DXNZBDRBSA-N 467.591 4.802 30 40 JJEB O=C1C[C@H](c2cc(F)c(F)c(F)c2)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1 575443057 FEDYOBAEGWLQOW-JURJYWISSA-N 480.394 4.932 30 40 JJEB COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C/c1ccc(OC)cc1OC)C3=O 1081802694 NNLADORLTZRWOJ-PGNNWUFWSA-N 459.454 4.516 30 40 JJEB COC(=O)[C@@]1(C#N)[C@@H](c2ccco2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]21 9379716 TWHDJNHIOXEHMA-ZGXDEKTJSA-N 458.901 4.867 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9461298 LZZMWOGYDPYEKR-QFIPXVFZSA-N 460.442 4.529 30 40 JJEB CC(=O)Nc1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1 12364367 DRSHMAQOMQSDMB-KRUMMXJUSA-N 480.553 4.988 30 40 JJEB CCCN1C(=O)/C(=N\OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c2ccccc21 12537946 GKXNMFFOVAWJHM-DCBAJMHUSA-N 490.947 4.788 30 40 JJEB N#CN/C(=N\c1ccccc1Cl)S[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O 13574448 ZSRHFKKSQHCSLW-HNNXBMFYSA-N 453.738 4.770 30 40 JJEB CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(Cl)c1OCC 19890694 RCVOIFSLVZHDEN-UHFFFAOYSA-N 473.953 4.635 30 40 JJEB CCNc1nc(CSc2nc(C(F)F)cc(-c3cn(C)nc3C)c2C#N)c(C(=O)OCC)s1 20607465 RWRMLJXYHXKXRT-UHFFFAOYSA-N 492.577 4.957 30 40 JJEB COc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1S(=O)(=O)N1CCCc2ccccc21 32986037 IPOXAOHPFYHLTJ-UHFFFAOYSA-N 481.599 4.639 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc(F)c2)cc1OC 35147133 WSIYZWPAZNMHMO-RUZDIDTESA-N 475.516 4.972 30 40 JJEB C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2ccc(OCC)cc2)=N1 57401832 RESOGFXLERMWEB-UHFFFAOYSA-N 458.971 4.661 30 40 JJEB C=CCOc1c(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cccc1OC 408535158 UXQFFPIUYXKFQF-OCKHKDLRSA-N 459.907 4.879 30 40 JJEB C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1Br 408565549 CJCZAXCUXUTARP-HXUWFJFHSA-N 487.379 4.769 30 40 JJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408738531 LOTAIUWKGFMTSY-CIAFOILYSA-N 453.367 4.658 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(C(=O)O)c2)cc1 409284215 ULUSZUKKHXWGTC-UHFFFAOYSA-N 492.329 4.627 30 40 JJEB N#CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1 409331987 FLHLGAOJJZNOOM-UHFFFAOYSA-N 465.351 4.991 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@H](C)NC(=O)c1ccccc1 409360606 OTAFEIDZWKESPO-SFHVURJKSA-N 471.586 4.839 30 40 JJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)OC(C)C 409406282 XAIHCHOEYDMVSN-UHFFFAOYSA-N 485.540 4.675 30 40 JJEB C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 4008713 YOUQBGAPVJKKRC-QFIPXVFZSA-N 493.361 4.659 30 40 JJEB CCCCCCCCNC(=O)[C@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]12 8440587 SXPWDRWOCRTUDU-CHSSDKTLSA-N 465.631 4.708 30 40 JJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9464946 IWFYAXSUTMLCNK-QFIPXVFZSA-N 466.490 4.855 30 40 JJEB COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Br)cc4)ccc3C2=O)cc1 9476892 XHYTYXGANVIGCS-MTJSOVHGSA-N 487.327 4.842 30 40 JJEB CC(C)/N=c1\scc(-c2cccc(Br)c2)n1/N=C/c1ccc2c(c1)OCCO2 12565715 VDDAIXMXTUAQBO-VCASSKIBSA-N 458.381 4.942 30 40 JJEB N#Cc1ccccc1-c1ccccc1C(=O)OCC(=O)N(Cc1ccccc1)CC(F)(F)F 12686583 PXPUPNWCGXOFQX-UHFFFAOYSA-N 452.432 4.973 30 40 JJEB Cc1cc([N+](=O)[O-])c(N2CCCC2)cc1/N=C/c1c(C)c(C#N)c2nc3ccccc3n2c1O 16267885 YSRFLWYEXYEVEW-MZJWZYIUSA-N 454.490 4.941 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(O)cc2)nc1C 16742161 JQGSCTXIYXIBDW-HXUWFJFHSA-N 488.521 4.665 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 37223934 NDZHXORLOUSARU-HUVFLSCGSA-N 477.532 4.540 30 40 JJEB CC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3)c2)C1 102201612 UVRLRJRJTMSCSD-SQJMNOBHSA-N 452.576 4.505 30 40 JJEB COc1cccc([C@@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)c1OC 102722260 XFHBLXYVCPMKSJ-ZHHPLPSFSA-N 470.481 4.780 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccc(C)cc2)cc1 408615510 BEZZSNHGKOGKLR-UHFFFAOYSA-N 480.586 4.793 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1c(C)cccc1C 409327762 MOTAVIIIUZXDOT-UHFFFAOYSA-N 452.580 4.708 30 40 JJEB C=CCSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1830930 XYAWZSBIBGIHQQ-KRWDZBQOSA-N 452.605 4.529 30 40 JJEB COc1ccccc1/C=N/n1c(N)c(C(=O)N[C@H](C)CCc2ccccc2)c2nc3ccccc3nc21 2372468 RPYZQOHNDSSSKU-HVMFUDPSSA-N 492.583 4.809 30 40 JJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C#N)cc2)c1 3294334 ZXTBZHWZAUFOBN-UHFFFAOYSA-N 452.919 4.812 30 40 JJEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@H](C(C)=O)[C@H]1c1cccc(F)c1 6074050 AXNLABOGSQCXJJ-YTFSRNRJSA-N 460.343 4.987 30 40 JJEB O=C1/C(=N\c2ccc3ccccc3c2)c2ccccc2N1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 8443470 SRSZKCPYVIORIJ-HYOGKJQXSA-N 491.551 4.995 30 40 JJEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(C(C)(C)C)cc1 9007984 XPSSUDOCOSMSOF-XMMPIXPASA-N 488.632 4.779 30 40 JJEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1 9454640 FHOIPLIWGWXRJY-DEOSSOPVSA-N 459.498 4.953 30 40 JJEB COc1ccc2ccc(O)c([C@H](c3ccc(C#N)cc3)N3CCN(C(=O)c4ccccc4)CC3)c2c1 25685929 ATHMCSLQZHYLSW-LJAQVGFWSA-N 477.564 4.973 30 40 JJEB C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCOc2ccc(C)cc2)SC1=S 32109486 UZLVQMNHXNHMOT-ZHZULCJRSA-N 456.545 4.748 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC)c(Oc4nc(Cl)ncc4F)c3)S2)cc1 409005076 CKMXZMSDOBVZMC-ZDLGFXPLSA-N 486.912 4.970 30 40 JJEB O=C(COc1c(Br)cc(/C=N\O)cc1Br)Nc1ccccc1Cl 409262427 DMUCIGZPXCEMFN-GXHLCREISA-N 462.525 4.691 30 40 JJEB C=CCc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc(OC)c1OC 409350713 SHSUWAGLTDUKRG-PDGQHHTCSA-N 474.991 4.632 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OCC 409351837 WYNLUQCCTRAWCT-CPNJWEJPSA-N 478.998 4.598 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409359733 NGKPPUALZOSALI-HSZRJFAPSA-N 477.634 4.939 30 40 JJEB N#Cc1cnc(Nc2cccc([C@H]3CCCN3Cc3c[nH]nc3-c3ccc(Cl)cc3)n2)s1 585293212 DOOFUYNJNBVRAY-HXUWFJFHSA-N 461.982 5.534 30 40 JJEB C=CCOc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 1531169811 ULHYIEFNGTZPKI-QFEZKATASA-N 470.367 4.912 30 40 JJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCC#N 1531255697 HHJOYJREKOPAKJ-NXYZXBHKSA-N 483.366 4.856 30 40 JJEB CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)Cc2ccccc2)c2ccccc2S1(=O)=O 3644642 ABIJEKTVARXEFA-UHFFFAOYSA-N 488.609 4.792 30 40 JJEB CCCCCn1/c(=N/C(=O)/C=C/c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9222217 WMFNAHCDHIUGDJ-OULZPJOMSA-N 485.975 4.814 30 40 JJEB C[C@@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 13163704 DNMNNZUFNWVDLG-CQSZACIVSA-N 464.620 4.996 30 40 JJEB CN/C(=N\c1cccc(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O 13372232 WGGSKNRZUACCGH-INIZCTEOSA-N 455.889 4.939 30 40 JJEB CC(=O)c1ccc(NC(=O)CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)cc1 19889404 CPCCLKNBANTDOU-UHFFFAOYSA-N 462.600 4.603 30 40 JJEB N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NCCCN1CCOCC1 20519158 JVTQCJMJYJZEPX-UHFFFAOYSA-N 452.942 4.580 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(-c2ccc(/C=C/C(=O)c3cccc(N4CCOCC4)c3)o2)cc1 48303095 NQJAOMVEGDCZOU-GXDHUFHOSA-N 494.613 4.710 30 40 JJEB N#C[C@H](C(=O)[C@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1)c1nc(-c2ccccn2)cs1 48344507 FGBROCZJGGVAFY-BLLLJJGKSA-N 457.342 4.741 30 40 JJEB C=CCn1c(-c2ccc(Br)cc2)cs/c1=N/S(=O)(=O)c1ccc(F)cc1 100972589 PNUNPXRPWRTSQS-DYTRJAOYSA-N 453.358 4.594 30 40 JJEB C=CCc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)OC 408901280 DABHTSDDXZRELR-XSFVSMFZSA-N 469.584 4.771 30 40 JJEB COc1cc(OC)c(OC)cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409304402 JZKAAPJSDJDUCW-UHFFFAOYSA-N 485.496 4.726 30 40 JJEB C[C@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1)C(=O)O 409314062 JYWCCXVJWFYRQS-HNNXBMFYSA-N 498.377 4.941 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409343895 IRKMYSLKQJNXHO-SFHVURJKSA-N 463.607 4.557 30 40 JJEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc23)cc1 1875524 RFYKJKBEMDZNPK-MZJWZYIUSA-N 465.473 4.518 30 40 JJEB CCOc1cc(C(=O)Nc2sc(C(=O)N(CC)CC)c(C)c2C#N)cc(OCC)c1OCC 4150434 XOZKBEJQYFPECT-UHFFFAOYSA-N 473.595 4.859 30 40 JJEB O=C(/N=C(/Cn1cncn1)NOCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl 8762746 LLUPTNKLHDXBIZ-UHFFFAOYSA-N 453.717 4.590 30 40 JJEB Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)n1 9257493 ATNCNRFBYSUEMH-HXUWFJFHSA-N 461.591 4.652 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nc2sc(C)c(C)c2c1=O 9403102 NMWMJNXZBKHWPW-GFCCVEGCSA-N 478.983 4.942 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc(O)c1 9506711 CRIDXARXQNTEQS-AREMUKBSSA-N 487.552 4.894 30 40 JJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3c(OC)cccc3OC)ccc2C1=O 11869641 IWIMPOONAJJYPK-MSXFZWOLSA-N 492.480 4.565 30 40 JJEB biogenic O=C(CCC(=O)OCC(=O)c1ccc(F)cc1)Nc1ccc(C(=O)/C=C/c2cccs2)cc1 13574988 JUTAMQLFWFEPTQ-VAWYXSNFSA-N 465.502 4.928 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OC(C)C)cc1 20227670 DVPDCNRKVSRORH-HSZRJFAPSA-N 454.567 4.685 30 40 JJEB CC(=O)c1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1 20575838 AMUAVYSCOHIBAO-NDENLUEZSA-N 456.520 4.576 30 40 JJEB CCOC(=O)c1c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)sc2c1CCCC2 38188738 ZLEQEMOLQQZHTM-AWQFTUOYSA-N 453.314 4.931 30 40 JJEB CCCCCCCCN1C(=O)/C(=C/c2c(NCC)nc3c(C)cccn3c2=O)SC1=S 95927185 MOFWAGADAZOZCA-SDXDJHTJSA-N 458.653 4.996 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1 102539748 YVRIUEQKNRAJSB-NXLSWJSLSA-N 474.513 4.514 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)cc1C 102863121 OGLSBPKYPSZUMM-HOGKFDNTSA-N 493.357 4.783 30 40 JJEB O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 226662283 JYERSMPVHFFJDZ-UCSHGJCMSA-N 455.945 4.730 30 40 JJEB O=C(NCc1ccco1)c1c(/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)sc2c1CCCC2 408848184 QEPRWIFXRDQPTA-VROXFSQNSA-N 453.476 4.537 30 40 JJEB Cc1nnc(S)n1/N=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1 408852409 KLLHRWKDLQIRPY-AWQFTUOYSA-N 482.201 4.861 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)O 409331060 DKGYDKNLURCTJT-LBPRGKRZSA-N 492.757 4.672 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 678769 WBXDQYFJRZCORR-AVRWGWEMSA-N 465.521 4.768 30 40 JJEB O=C(/C(=N\Nc1ccc(Br)cc1)Sc1nnnn1-c1ccccc1)c1ccccc1 4506374 GLYVIJNSKCFJRJ-HIXSDJFHSA-N 479.363 4.825 30 40 JJEB O=C1/C(=C/c2ccc(C(=O)O)cc2)CN(Cc2ccccc2)C/C1=C\c1ccc(C(=O)O)cc1 13343928 RNHFLNSLFSYBJE-KOJZRSEWSA-N 453.494 4.635 30 40 JJEB CCCOc1c(OC)cccc1[C@H]1Nc2ccccc2NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 14943508 YOEYAEOKPLRTHV-VSUDMRMVSA-N 450.535 4.715 30 40 JJEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(F)c3)S2)cc1 15305005 RHXXUSYOBNYNLN-XOFWUJAUSA-N 463.534 4.995 30 40 JJEB COc1ccc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C)C2 22573188 NAPKPXIARVGPJD-JTQLQIEISA-N 464.410 4.642 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Cl 83316694 BJJVDKNJTZUHNA-ANVDJJBOSA-N 461.326 4.937 30 40 JJEB CCCCCCCCCn1c(N/N=C(C)/C=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 100668638 VEBSHQCGXQQICE-JENSOSHKSA-N 450.587 4.675 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 102883950 ZQDZBSYYADTBAK-NPJIAGGLSA-N 488.540 4.597 30 40 JJEB CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O 307761623 SXCZUXHPKJRLNX-PHFBTNDKSA-N 481.611 4.606 30 40 JJEB CCOc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531123931 LRWQYSXBOMHXDC-FMCGGJTJSA-N 473.327 4.646 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 861421 QMZXBQKBQGYDLY-CJAUYULYSA-N 495.959 4.809 30 40 JJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 8440815 JGIPVBKTYNVJDE-GMAHTHKFSA-N 453.510 4.762 30 40 JJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 8987071 ODUUEJQNVKJFTN-IUKMQXEJSA-N 480.605 4.634 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 9008509 YRMJTTGZZNIZCE-HOGKFDNTSA-N 489.399 4.932 30 40 JJEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccc(C)cc1 9720417 YRKITCCXFZYFDW-UHFFFAOYSA-N 494.565 4.899 30 40 JJEB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)/C=C/c3ccc4c(c3)OCO4)c3cc(Cl)ccc32)cc1 10059185 GXRQGPNCRKJRHK-JWIQXXRHSA-N 475.928 4.784 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccn3)c2C)nnc1[C@H]1COc2ccccc2O1 12534857 HULRGMQEQGLVMO-HSZRJFAPSA-N 487.585 4.754 30 40 JJEB COC(=O)/C=C1/S/C(=N\c2cccc(C(F)(F)F)c2)N(CCc2ccc(OC)c(OC)c2)C1=O 13879990 RSOTYGUCPFCERC-WAFAEDMCSA-N 494.491 4.585 30 40 JJEB CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccc(Br)c1 17316794 DVLFMWXKMHMAGK-HNNXBMFYSA-N 460.397 4.845 30 40 JJEB Cc1ccc(-n2cnnc2SCC(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)cc1 32290593 VXFJZSJCTKGKAH-UHFFFAOYSA-N 455.543 4.757 30 40 JJEB COc1ccc(C2C3=C(CCCC3=O)N(CC(=O)OCC(=O)c3ccccc3)C3=C2C(=O)CCC3)cc1 34719881 KMQNQHYMDPCWTC-UHFFFAOYSA-N 499.563 4.535 30 40 JJEB COc1ccc(CCn2cnc3c(c2=N)[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)O3)cc1OC 101170854 FAEBHHJVRHAZPS-XMMPIXPASA-N 485.584 4.790 30 40 JJEB CC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccccc2F)nc1C 102677370 IKPBHCPOTILEIW-HEWWQJFPSA-N 492.528 4.743 30 40 JJEB O=C(COc1ccccc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2)Nc1ccc(F)cc1 107565196 AMIPKIBVNHGNGL-UHFFFAOYSA-N 460.505 4.544 30 40 JJEB CCc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 408703002 ZRVIZNBGNGVPJA-JOCHJYFZSA-N 452.507 4.551 30 40 JJEB N#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409275099 IBITUJMEVKQQAP-UHFFFAOYSA-N 493.401 4.775 30 40 JJEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O 409320497 BMSXYOJESFVLLQ-GFCCVEGCSA-N 489.326 4.567 30 40 JJEB CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3cc(C(C)C)ccc3O)C(=O)[C@@]12C 604404010 HYCYZTUUVCAJJC-PGSXWIQSSA-N 477.513 4.510 30 40 JJEB biogenic CC(=O)Oc1ccc(Cl)cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531109852 WDRJKBBJSYBEGV-MYKKPKGFSA-N 476.758 4.917 30 40 JJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)OC 1531383217 ZYFKRQNGKCOILH-RWPZCVJISA-N 491.931 4.550 30 40 JJEB Cc1cc(C)nc(/N=C(/NC(=O)c2cc([N+](=O)[O-])ccc2Cl)Nc2cccc(Cl)c2)n1 2445716 NZCJDHUSOZIVNL-UHFFFAOYSA-N 459.293 4.838 30 40 JJEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)C(=O)N2C)cc1 8385306 FNGYVIVHIKHYBL-XZHXWOGCSA-N 471.888 4.958 30 40 JJEB CC/N=C1/S[C@@H](CC(=O)Nc2ccc(Br)cc2)C(=O)N1C1CCCCCC1 8385935 MLGDYFLSVMZBKU-XGIGFIBQSA-N 452.418 4.820 30 40 JJEB C[C@H](Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)C(=O)NC1(C#N)CCCCC1 8898247 OQODTRRDZQFAIK-SFHVURJKSA-N 489.601 4.545 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 9313273 YLGFCMJGGRHKHT-QYBDOPJKSA-N 468.553 4.855 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)c(OC)c1 9360127 RWJSGFWWQLPBDC-OAQYLSRUSA-N 453.878 4.729 30 40 JJEB COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2C(F)(F)F)cc(OC)c1OC 13568621 XUGONZBFCWQZJV-CJNGLKHVSA-N 475.463 4.736 30 40 JJEB C[C@@H](Cc1ccc2c(c1)OCO2)[C@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccccn3)nn21 18198685 HKDKLUQJVBRRNO-WNSKOXEYSA-N 475.574 4.547 30 40 JJEB COc1cccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)c1 20058848 BZRWODFHRRDCOO-BCHFMIIMSA-N 469.541 4.992 30 40 JJEB COc1ccc(/C=N\Nc2nnc(N/N=C\c3ccc(OC)c(OC)c3)c3ccccc23)cc1OC 31670000 JFVDLBPHYMRMFM-USYBVIFISA-N 486.532 4.556 30 40 JJEB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1NC(=O)c1ccccc1 33622534 WDPLBWDZVJEHRG-RDRPBHBLSA-N 461.525 4.748 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(CC)cc2)cc1 95875809 KMMKCGVFCCZHFH-VWLOTQADSA-N 471.557 4.679 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCOC)cc1 102705583 LIUBHCCTTHWJQF-IUKMQXEJSA-N 481.589 4.887 30 40 JJEB CCOC(=O)[C@]1(C#N)[C@H](c2ccco2)[C@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@@H]21 253487014 CTCYTGUEYIQDTL-AQWTWLKTSA-N 496.519 4.529 30 40 JJEB C#CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OC 408573090 SLKRFPMQTAOCHR-HXUWFJFHSA-N 472.954 4.668 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Br 408846360 JWFLPSGIMVUTQE-CXUHLZMHSA-N 489.753 4.951 30 40 JJEB CN1C(=O)/C(=C/c2cc(Br)c(Br)o2)SC1=Nc1ccc(C(=O)O)cc1 408952550 LVXZEUJXECZIAC-HCYZPJOLSA-N 486.141 4.737 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1OC 409167344 ILUOXMXWOIXRDY-YBFXNURJSA-N 458.923 4.588 30 40 JJEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2 409296654 UPSGTBCKUPKUCE-UHFFFAOYSA-N 488.843 4.982 30 40 JJEB COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCC(=O)N2CCOCC2)c1C#N 892302 QFJSNDKCPYHXCK-UHFFFAOYSA-N 459.571 4.555 30 40 JJEB CC(C)CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 937280 GXYXGWYLPRNRCL-IBGZPJMESA-N 467.591 4.837 30 40 JJEB CCCCCCCNC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 2264927 OCIBEPWGXOAEKV-UHFFFAOYSA-N 461.566 4.873 30 40 JJEB C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccc(Cl)cc5)o4)c(=O)n3n2)cc1 3651168 WWNJVOBOICLLEV-STZFKDTASA-N 461.930 4.844 30 40 JJEB Cc1ccccc1-n1c(C)nnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1 9748955 MFGHYTAFLPAMPG-UHFFFAOYSA-N 460.563 4.546 30 40 JJEB C=CCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1ccccc1OC 13120545 OSVIPFOTHVDMTN-UHFFFAOYSA-N 462.619 4.713 30 40 JJEB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C#N 14152754 ZKIFLPZSSFENAU-UHFFFAOYSA-N 462.362 4.786 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC 16736411 QDGJLDAJIFGERH-NRFANRHFSA-N 491.525 4.783 30 40 JJEB COc1cccc([C@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)O)c2)c1 20083802 AQXNVPBAXFWZKU-JELBAWGMSA-N 455.466 4.576 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20193529 JYTGYOVZDFLFGW-RUZDIDTESA-N 478.589 4.570 30 40 JJEB CN(C)c1ccc(-c2nc(SCC(=O)N(c3ccccc3)c3ccccc3)[nH]c(=O)c2C#N)cc1 20215739 QTTVKORBMLYODY-UHFFFAOYSA-N 481.581 4.832 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20263330 UKCFWRMRIRIGNX-XMMPIXPASA-N 466.553 4.701 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)C)cc1 20326131 ZVZVXXMOKWOHLA-SANMLTNESA-N 492.616 4.891 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 33701847 NQCHODQJTCXWCS-HSZRJFAPSA-N 493.633 4.639 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3cccc(Cl)c3)ccc2O1 102666661 FLNPSZSOFKDRKE-LNMXKIQISA-N 452.919 4.746 30 40 JJEB CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1OC 408929738 NIKGNLCGAYKDRK-SYUAUQEVSA-N 488.009 4.818 30 40 JJEB C#CCOc1ccc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1OCC 409034339 HIHMDUWHFZAFBH-UKTHLTGXSA-N 450.363 4.599 30 40 JJEB O=[N+]([O-])c1cccc(COc2ccc(/C=N/Nc3ncccc3[N+](=O)[O-])cc2Br)c1 409106542 NXDKCSJTXQJILK-SSDVNMTOSA-N 472.255 4.686 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409365846 PDOVMSVWXYPSBR-QHCPKHFHSA-N 477.634 4.939 30 40 JJEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 3017120 YGAKKLXEGNXBRO-UHFFFAOYSA-N 456.451 4.609 30 40 JJEB C=CCn1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nc2sc3c(c2c1=O)CCC3 3255931 QQFCAQVSBGMYMV-UHFFFAOYSA-N 467.403 4.565 30 40 JJEB CCOc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O 3257820 QUCOWDPQUAZPBA-UHFFFAOYSA-N 484.581 4.823 30 40 JJEB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc(C#N)cc3)n2CC(C)C)c1 9478267 AJAPQOWHXHNUBI-UHFFFAOYSA-N 483.663 4.796 30 40 JJEB COc1ccc(-c2nn(CCC#N)cc2/C=C2\C(=O)N(Cc3ccccn3)C(=O)c3ccccc32)cc1 9712597 LSVKHNHUOTXDBH-ONUIUJJFSA-N 489.535 4.591 30 40 JJEB C=CCN(C(=O)CSc1nc2sc(C)c(CC)c2c(=O)n1C[C@@H]1CCCO1)c1ccccc1 11771068 BRWUIAZZVHQXFP-IBGZPJMESA-N 483.659 4.819 30 40 JJEB CCCN1C(=O)/C(=N\OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c2ccccc21 12537944 GKXNMFFOVAWJHM-YRUIYKTESA-N 490.947 4.788 30 40 JJEB COc1cc(/C=C2\S/C(=N\c3ccc4c(c3)OCO4)N(c3ccc4c(c3)OCO4)C2=O)ccc1O 13424185 CYMOLRFTHUYPGB-CFAWKHNNSA-N 490.493 4.667 30 40 JJEB C=C(C)COc1cc2oc(=O)c(CC(=O)NCCc3ccc(OC)cc3)c(C)c2cc1Cl 13610064 BJAZZBMQWAOOKU-UHFFFAOYSA-N 455.938 4.620 30 40 JJEB C/C(=N\Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCCCC2)n1)c1ccc(F)cc1 14920065 OOOVGKAUGJLCBQ-MUFRIFMGSA-N 464.505 4.879 30 40 JJEB C#CC[C@@H](OC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1ccccn1 72232576 KKQXVZGMADQIKD-XMMPIXPASA-N 452.470 4.693 30 40 JJEB CCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(CC)cc2)n(C)c1=O 95597841 AUPZHIMIUAYOQZ-UHFFFAOYSA-N 451.615 4.752 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 102771192 LQSYHLIDDKKMIS-ZLYDLHQSSA-N 482.580 4.740 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 102859464 UNXBRKVHTIFVDB-MRJHHRETSA-N 492.509 4.541 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2OC)cc1 102867636 IXBHETSOZXWSGS-NXLSWJSLSA-N 488.540 4.510 30 40 JJEB COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)O)cc2)C2=C1CC(C)(C)CC2=O 409068485 GOIWDQILAYSUJX-UHFFFAOYSA-N 495.616 4.872 30 40 JJEB COc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCc1ccccc1C#N 409078430 HUIHAOMUBBASSY-ZIHVZMLCSA-N 466.584 4.526 30 40 JJEB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409234621 ODWZOXYZQCAREV-UDWIEESQSA-N 472.950 4.872 30 40 JJEB O=C1C[C@@H](C2=Cc3ccccc3OC2)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1 1082733100 ZSUALVZIRRXDNP-GRMYTIJRSA-N 480.472 4.943 30 40 JJEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(Br)c1 1010086 RETSREZOZMDDQQ-OXQOHEQNSA-N 468.347 4.697 30 40 JJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1OCC 2432090 LUDLRXUYUSBGLS-UHFFFAOYSA-N 458.971 4.826 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(C(=O)OC)cc1 2772034 NBOALSCNIGFAKA-RXFWQSSRSA-N 489.568 4.797 30 40 JJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 2776168 MSCWTCQWEMSIPH-LJQANCHMSA-N 450.398 4.713 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)nc1C 9185675 WEVGWETYUWHNQA-LJQANCHMSA-N 462.527 4.638 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(O)cc3)ccc2O1 9354502 JWCVHVQKQCDWPP-CRICUBBOSA-N 455.510 4.537 30 40 JJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 13845502 PVCXJLYVASQIHL-UHFFFAOYSA-N 495.630 4.594 30 40 JJEB COc1cc([C@@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@](C)(O)[C@@H]2C(C)=O)ccc1O 17680797 RFVHJIZLWILSIT-SMIHKQSGSA-N 488.378 4.562 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc1OCC 32622860 SQXLMDKOFLIBHB-XMMPIXPASA-N 496.991 4.907 30 40 JJEB C=CCN1c2ccc(C(=O)Nc3cc(OC)c(Cl)cc3OC)cc2-c2ccccc2S1(=O)=O 33271948 JPQXGFVABVOWKL-UHFFFAOYSA-N 484.961 4.971 30 40 JJEB O=C1C(=O)N(c2ccc(I)cc2)[C@H](c2ccccc2)/C1=C(/O)c1ccccc1 102503507 KINYUSPLGONWHE-GOBJLOIFSA-N 481.289 4.918 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccncc3)cc2)c1 102700580 WZXMTUKEMHDFLW-UUALVTFQSA-N 491.547 4.986 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)c1 102928568 WQXIIEHMTMRNHW-ONLXDWTESA-N 492.616 4.562 30 40 JJEB CCN/C(=N\c1ccc(C)c(C)c1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 103458480 RYKNLCXEBJBPHU-GOSISDBHSA-N 460.397 4.728 30 40 JJEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223456876 XAGQLHFYJZVXEA-RUZDIDTESA-N 466.940 4.930 30 40 JJEB CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O 409063102 GYNZJTKFSFKWCI-UHFFFAOYSA-N 473.953 4.635 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1 409355670 DCXZFLBCNUBYHU-CQSZACIVSA-N 490.416 4.993 30 40 JJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1O[C@H](C)C(=O)O 1531383041 VKRZNSOPVDOWAX-NEZLHVBRSA-N 491.931 4.850 30 40 JJEB COc1ccc(Br)cc1/C=N/Nc1nc(Nc2ccccc2)nc(-n2nc(C)cc2C)n1 8384986 ZKSJIFBAYDKRGZ-ZMOGYAJESA-N 493.369 4.635 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(O)=N/c2cc(Cl)ccc2N2CCOCC2)cc1 9952516 SKBWECDJQKPQPX-KPKJPENVSA-N 478.014 4.509 30 40 JJEB Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc2C#N)cc1 12421316 UXPJIZJPBLHWSG-UHFFFAOYSA-N 472.570 4.955 30 40 JJEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1ccc2c(c1)OCO2 12654707 MSCZVSCMNACEAG-YDZHTSKRSA-N 488.909 4.614 30 40 JJEB CCCCc1ccc2[nH]c(C)c(CC/N=C(/c3ccc(F)cc3)C3C(=O)N(C)C(=O)N(C)C3=O)c2c1 16957056 WKOILIBLICJQNZ-JVCXMKTPSA-N 490.579 4.656 30 40 JJEB O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cc(Br)ccc1O)c1c(O)n[nH]c1N2 18196323 RHQKKUWKAAHEOV-ABKXIKBNSA-N 458.337 4.603 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1OC 102486155 RWPXSUZSKJTTBX-MRJHHRETSA-N 464.543 4.712 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12)[C@@H]1C[C@@H]31 250523071 DOSDFBFHUYZLKU-UCADMUBISA-N 455.945 4.730 30 40 JJEB COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)S1 408721575 URRCRXDGLQHULM-NDENLUEZSA-N 451.460 4.764 30 40 JJEB CCOC(=O)c1ccc(N=C2S/C(=C\c3cccn3-c3ccc(N(C)C)cc3)C(=O)N2C)cc1 408959522 AHZBUJLYJBGCIM-XMIRZNSJSA-N 474.586 4.954 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccccc3C#N)c(Cl)c2)C1=O 409079109 KFVNGXZBMFZNFI-NDENLUEZSA-N 496.972 4.748 30 40 JJEB C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OC)c1OCc1ccc(Br)cc1 409124138 KJVUKKLSGFDCAN-DEDYPNTBSA-N 483.362 4.844 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc(F)c2)c(Cl)c1 409141226 HHMQSHQLDNXVII-FQEVSTJZSA-N 457.885 4.522 30 40 JJEB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccccc2C#N)c(OC)c1 409376205 VXQZTFCZLLUYCA-HSZRJFAPSA-N 461.543 4.914 30 40 JJEB CC(=O)O[C@@H]1C[C@@H]2[C@@H](C=C(C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)[C@H]3C=C1C)C2(C)C 585660606 WTURHHSEHGCTBS-UMEHGEMXSA-N 480.601 4.668 30 40 JJEB biogenic,in-vitro COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(Br)cc2)cc1 1446540 FDWQRVODUBWQJV-NRFANRHFSA-N 479.330 4.631 30 40 JJEB C=C(C)Cn1c(SCC(=O)OCCCCC)nc2sc3c(c2c1=O)CC(C)(C)OC3 2183043 YXVOROLDWVHWNQ-UHFFFAOYSA-N 450.626 4.711 30 40 JJEB C=C(C)Cn1c(SCC(=O)N(CC)CC)nc2sc3c(c2c1=O)CCc1ccccc1-3 2357763 LKEHWMDSDGQKSZ-UHFFFAOYSA-N 453.633 4.760 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9339650 NQSPGYOTOKPYAE-IBGZPJMESA-N 450.447 4.820 30 40 JJEB COc1cc(C2=C/C(=C3/N=C(c4ccc(F)cc4)OC3=O)c3ccccc3O2)ccc1OCC#N 9409731 CPBGFKHDFXOOOD-QQTULTPQSA-N 468.440 4.885 30 40 JJEB C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)c1C 9464551 FQIRDRAYTAUWQE-FQEVSTJZSA-N 454.571 4.843 30 40 JJEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NCc1ccc(F)cc1 12421197 DCXFHCMOHIMMLY-UHFFFAOYSA-N 454.527 4.529 30 40 JJEB COc1cccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)c1 13574896 GDTGYQXOFRCIAE-VAWYXSNFSA-N 477.538 4.798 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)c1 20266917 RGHKQKGMZCKCEH-BCHFMIIMSA-N 492.616 4.719 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Cl)c1 20328917 BVTUIGDQNZQGIN-OSPHWJPCSA-N 483.008 4.974 30 40 JJEB O=C1C(Cl)=CC(=N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)C=C1Cl 26787057 UQMJXTHUNYTDGS-LYBHJNIJSA-N 453.734 4.745 30 40 JJEB C=CCN1C(=O)/C(=C2\SC(C)=C(C)N2c2nccs2)S/C1=N/S(=O)(=O)c1ccccc1 100913106 YLGIZPGTNKSBRJ-DMRGGFNLSA-N 490.657 4.623 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 102524145 FROSJZMCLJZVKY-AYWGPLOBSA-N 478.932 4.764 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 102874525 QVBQVCWPCRDOGD-JBCNATCCSA-N 477.388 4.684 30 40 JJEB O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1cccc(F)c1 102878020 KVDVWMFSYAVAIZ-NHFXJNLRSA-N 490.325 4.655 30 40 JJEB C#CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OC 408572985 SADTUXAHPFIKGZ-FQEVSTJZSA-N 472.954 4.668 30 40 JJEB C=CCn1c(C)c(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 408900509 TZFNQCLHJXDZLC-CPNJWEJPSA-N 464.319 4.565 30 40 JJEB CCOc1cc(/C=N/c2sc3c(c2C#N)CCN(C)C3)ccc1Oc1ccc([N+](=O)[O-])cn1 409212321 OWKBLFYAOBGZEL-RPPGKUMJSA-N 463.519 4.852 30 40 JJEB COc1cccc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)c1O[C@@H](C)C(=O)O 409236118 RDHHPSOQAAELCP-QNKACBJSSA-N 467.330 4.746 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409363876 JNMCCOAFWYBMFS-HSZRJFAPSA-N 477.634 4.939 30 40 JJEB O=C1C[C@H](c2coc3ccccc3c2=O)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCO4)C3=O)O1 1081802616 BHTLEQIURMBADD-OLGPUJBVSA-N 480.428 4.579 30 40 JJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC 1531384404 GYCLMGFURRMQFU-WGOQTCKBSA-N 458.474 4.651 30 40 JJEB Cc1cc(C)n(-n2c(C)c(CC(Cl)(Cl)Cl)c3c2CC(C)(C)CC3=O)c(=O)c1C#N 719091 LBOFVIAMPVUESV-UHFFFAOYSA-N 454.785 4.826 30 40 JJEB COc1cc(/C=N/n2c(S)nnc2Cc2cccc3ccccc23)cc(Br)c1O 8750270 XZRWSLMUOSAFFH-FSJBWODESA-N 469.364 4.670 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 9124475 QCEFUUISJZKOEB-HXPMCKFVSA-N 452.919 4.903 30 40 JJEB COC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1OC 9261465 VSKSBIJHOFOJIT-IKMQVZDESA-N 478.526 4.644 30 40 JJEB CCOC(=O)N1CCc2c(sc(NC(=O)c3cc(OCC)c(OCC)c(OCC)c3)c2C#N)C1 9347647 LVZGQAOVWSAHBI-UHFFFAOYSA-N 487.578 4.583 30 40 JJEB COc1cc(Cl)ccc1NC(=O)COc1ccccc1C(=O)OCc1cn2ccccc2c1C#N 9513505 XHNBAHLJRBCKFL-UHFFFAOYSA-N 489.915 4.847 30 40 JJEB Cc1ccc(CSc2nc(=O)c3c([nH]2)NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccncc2)cc1 9524342 SJJVXFARUVRWSB-FQEVSTJZSA-N 458.587 4.966 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccc(Cl)cc3Cl)nc12 12590244 WETQNQDQUKGBEV-UHFFFAOYSA-N 460.390 4.762 30 40 JJEB C=CCc1ccccc1OC[C@H](O)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3ccccc3n12 12635930 DATIBJUXBBDZFG-QFIPXVFZSA-N 498.608 4.602 30 40 JJEB C=CCn1c(SCc2csc(N(C(C)=O)c3ccccc3OC)n2)nnc1-c1ccncc1 12915599 KDZGDEBRJHVNKB-UHFFFAOYSA-N 478.603 4.968 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccccc1OC 13427554 ZHFZAFDANDUBQJ-DEOSSOPVSA-N 467.562 4.653 30 40 JJEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1 17180731 RYNHJWWVGCVPEJ-XMMPIXPASA-N 450.579 4.560 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC(C)C)cc1 20264663 XTFQPTZNAIVJNW-HSZRJFAPSA-N 454.542 4.533 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 24303402 JADSTUOCKPFTMW-XMMPIXPASA-N 450.579 4.657 30 40 JJEB COc1ccc(/C(C)=N\OC(=O)c2sc3ccccc3c2Cl)cc1CN1CCOCC1 31761595 ZNMSXNPXZZDHRU-MYYYXRDXSA-N 458.967 4.977 30 40 JJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Br)c1 32604063 IMZVYKSTSLSPKD-UHFFFAOYSA-N 489.395 4.545 30 40 JJEB O=C(COc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1OCC(F)(F)[C@@H](F)CF 59417111 GILKHMPKJBZELA-INIZCTEOSA-N 484.324 4.953 30 40 JJEB CCCCCCCCn1c(=O)c2c(nc3n2CCCCN3c2ccc(OCC)cc2)n(C)c1=O 101463485 RWOKQWBHZITLCT-UHFFFAOYSA-N 467.614 4.588 30 40 JJEB Cc1ccccc1N1O[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]2[C@@H]1c1cccs1 102863265 ODKVWSKHQDRQMD-FKBYEOEOSA-N 475.595 4.920 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(O)c(OCC)c2)cc1C 103143723 GNDCYJZSQZXHDB-IUKMQXEJSA-N 497.588 4.736 30 40 JJEB CCOc1ccc(N2C(=O)/C(=N/Nc3ccccc3OC)C(=O)N(c3ccc(C)cc3)C2=S)cc1 104142299 PAYAZWGIASLFSB-WEMUOSSPSA-N 488.569 4.535 30 40 JJEB N#Cc1ccccc1COc1ccc(Br)cc1/C=c1\sc2nc3ccccc3n2c1=O 149591672 BTIIOTNBRFFMAN-UUYOSTAYSA-N 488.366 4.670 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1Cl 408702479 FIFWPJDIIRRXAR-FQEVSTJZSA-N 458.898 4.642 30 40 JJEB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N 409232953 CNJDIPGEBZDTCI-YDZHTSKRSA-N 453.498 4.547 30 40 JJEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C(N)=O)cc3)c2C)S/C1=N/c1ccc(OC)cc1 409252845 XYXFVZUVWZYQBI-XNMVVWAFSA-N 474.586 4.826 30 40 JJEB Cc1ccc(NC(=O)COc2c(Br)cc(/C=N\O)cc2Br)c(C)c1 409269469 JROYKCXOAMGMKM-ZBKNUEDVSA-N 456.134 4.654 30 40 JJEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1 9404230 ZRLSFMOPYSHPHN-UHFFFAOYSA-N 484.628 4.829 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)nnc1-c1ccccc1 9634276 JHRGEWKHEDDJSV-UHFFFAOYSA-N 492.523 4.906 30 40 JJEB COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2OC)C3=O)c1 11869649 ZGVUIVUHZKFSKH-XKZIYDEJSA-N 462.454 4.556 30 40 JJEB biogenic C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 12140078 CTIBQJNASBXXFC-INIZCTEOSA-N 457.621 4.704 30 40 JJEB CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1Br 12275645 AVKRJLBLAGASDU-HKOYGPOVSA-N 499.350 4.980 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1C1CCCCC1 12814636 JVZOSCHKOQJHBA-DUXBZUBYSA-N 471.671 4.787 30 40 JJEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 14117935 WIQYOEKORVDAHV-UHFFFAOYSA-N 487.969 4.952 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1cccnc1 20101834 ZHHNDUDQLKBIDD-MHZLTWQESA-N 499.611 4.889 30 40 JJEB CSc1nc(O)c(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1C#N 24745818 XGXQRWIDYFDGTQ-UHFFFAOYSA-N 472.448 4.904 30 40 JJEB CC(=O)c1ccc(-c2ccc(/C=N\Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1 33507963 DHXLPIDUHUEHRD-IMRQLAEWSA-N 473.581 4.761 30 40 JJEB CCOC(=O)c1cc(-c2ccc(/C=C/c3nc(O)c(C#N)c(COC)c3[N+](=O)[O-])o2)ccc1Cl 33671161 CRCYLEAKTVMIEY-VMPITWQZSA-N 483.864 4.974 30 40 JJEB C=CCn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2cc(S(C)(=O)=O)ccc21 100874552 SEWNNUGTWLAYFZ-IZHYLOQSSA-N 464.568 4.826 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 102492626 IHARPKSRIJMCQR-HOGKFDNTSA-N 494.569 4.802 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@@H]2c2ccco2)o1 102549513 FUDSIWBPXKKGDM-SELCWUDQSA-N 479.539 4.951 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccccc3)cc2)c1 102890216 BWZUWHNZXDGMPM-CZNAVJSXSA-N 470.569 4.557 30 40 JJEB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1C#N 409193892 HBOLLJZTGMVXFK-OEAKJJBVSA-N 453.498 4.629 30 40 JJEB C=CCc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1O 409319600 JAYOZUDIWIRGIF-CQSZACIVSA-N 470.367 4.997 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409356370 MYFRCPARBOJPES-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2scc(-c3ccco3)c2c1=O 2889294 UNMIBJJRTBVAER-UHFFFAOYSA-N 483.615 4.944 30 40 JJEB CC(=O)N(C1=C(N2C[C@H](C)O[C@@H](C)C2)C(=O)c2ccccc2C1=O)c1ccc(C(C)C)c(C)c1 4105634 VQRYVBFIOLMVIE-OALUTQOASA-N 460.574 4.871 30 40 JJEB O=C1C(=C2c3ccccc3C(=O)[C@H]2c2cc(Cl)c([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)c2ccccc21 4265530 YMBWUGFPQGCOEU-FQEVSTJZSA-N 474.812 4.969 30 40 JJEB biogenic C=CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)c1 9158218 BAKDPWZBGABWNN-IBGZPJMESA-N 465.918 4.921 30 40 JJEB CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1OC 9373065 HGQRTOWSXSCNBO-QHCPKHFHSA-N 459.550 4.559 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(CC1(C)C)Nc1ccc3ncccc3c1[C@H]2c1ccc2c(c1)OCO2 12402409 YVHOLQZICOWOJO-QPPBQGQZSA-N 456.498 4.563 30 40 JJEB COc1ccc(Oc2ccc(/N=C\[C@@H]3C(=O)NC(=S)N(c4ccc(C)cc4)C3=O)cc2)cc1 16292803 ZXSMMYSYMNQZDZ-XLBQOGMNSA-N 459.527 4.562 30 40 JJEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1 16890282 HCCTZOHTNWMTHJ-UHFFFAOYSA-N 472.570 4.845 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(OC(C)C)cc1 102533798 HIQRPYXSTZNQMZ-NXLSWJSLSA-N 450.579 4.546 30 40 JJEB C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 408819513 ZDADDYFJWKEMHN-XSFVSMFZSA-N 477.314 4.834 30 40 JJEB C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2cc(C)c(C)c([N+](=O)[O-])c2)NC1=O 408819800 UADZEVFMRKUKEI-GRSHGNNSSA-N 486.347 4.878 30 40 JJEB COC(=O)[C@H](C)Oc1ccccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409294500 ATHYNXXSBVCXDW-INIZCTEOSA-N 495.457 4.905 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1C 409313922 DPCODDLTDOAXGE-UHFFFAOYSA-N 453.384 4.902 30 40 JJEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 409342170 AGYKWFQCFNUMST-UHFFFAOYSA-N 466.563 4.596 30 40 JJEB C#CCOc1c(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 1531291487 PXWPAPNBMNKSRN-PVLQNKMRSA-N 468.351 4.575 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2772136 CGYIECZMEFDUEN-CJAUYULYSA-N 476.529 4.918 30 40 JJEB COc1cc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)ccc1OCc1ccccc1Cl 3412032 VCEQPJCZENYVDR-AFUMVMLFSA-N 458.967 4.857 30 40 JJEB C=CCn1c(SCc2nc3sc(C(C)=O)c(C)c3c(=O)[nH]2)nc2scc(C3CC3)c2c1=O 3444466 KEGVMEFLVJBEAP-UHFFFAOYSA-N 484.628 4.623 30 40 JJEB CCOC(=O)c1c(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c2C)sc2c1CCCC2 4048006 PZMARMPHXIYRIT-BRJLIKDPSA-N 467.551 4.960 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(Cl)cc1 4764953 OPWQPYNFLDJXTE-ZFGLAFRWSA-N 471.981 4.829 30 40 JJEB N#CCn1c(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2ccccc2c1=O 9442589 TWLDGILGHGRROB-UHFFFAOYSA-N 470.583 4.581 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccs3)o2)n(-c2cccc(F)c2)c1C 12557445 TVEWDPJCJQTTEO-UHFFFAOYSA-N 453.524 4.947 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(Cl)s2)c1 12975126 YCRQUXDSMGPWGB-UHFFFAOYSA-N 475.975 4.823 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccncc1 16267952 NIENRHFSCCTXRA-UHFFFAOYSA-N 458.385 4.636 30 40 JJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 20219464 QPGIEPUCDAUBDM-RUZDIDTESA-N 480.605 4.791 30 40 JJEB COc1ccc2c(c1OC)C(=O)O[C@@H]2C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 20259528 CISAKAXFWOLGBK-OIHNEICTSA-N 492.444 4.638 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 170064946 YMSLLFBFPLVTTF-FQEVSTJZSA-N 476.342 4.982 30 40 JJEB C=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N(c2ccccc2)C1=S 408731263 ZTQMFZYCKUBACS-HMMYKYKNSA-N 459.483 4.585 30 40 JJEB CCOC(=O)COc1ccccc1/C=C1/SC(=Nc2cccc(Cl)c2Cl)NC1=O 408965648 LEHAIUIQUMUBCV-MHWRWJLKSA-N 451.331 4.827 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(OC)c(Cl)c3)C(C)=C2C(=O)OC)cc1OC 409019100 YHQIJWHZQQYJLU-PDGQHHTCSA-N 469.921 4.799 30 40 JJEB CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)ccc2OCC(N)=O)C2=C1CC(C)(C)CC2=O 409227538 ZFNLFAKAOPGGRN-UHFFFAOYSA-N 485.024 4.910 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c(OC)c1 409299014 YGCVDWZYSKZKHX-UHFFFAOYSA-N 458.356 4.790 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1cccc([N+](=O)[O-])c1 409332685 LOEFLPVLENQMRU-UHFFFAOYSA-N 480.322 4.693 30 40 JJEB N#Cc1ccc(OCc2ccc(C(=O)N3C[C@H]4CC[C@H]3[C@@H]3CN(Cc5ccccc5)C[C@H]43)o2)cc1 594662983 NHQPAXHWEYEJAG-WELLZUMNSA-N 467.569 4.713 30 40 JJEB CCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385833 YWLDIWIRDHCNMB-TXMABLNQSA-N 475.932 4.930 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)cc1OC 1413318 FRQWEKVWSCLEQA-RUZDIDTESA-N 475.516 4.972 30 40 JJEB CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 3639447 HXMKZNQBTSRVOB-KOSHJBKYSA-N 496.585 4.986 30 40 JJEB C=C(C)Cc1c(OCC(C)=O)ccc2c1c1ccnc3c4ccc(OC)c(OC)c4c(=O)n2c13 8764524 ZNQFJLUYZSKXJA-UHFFFAOYSA-N 456.498 4.696 30 40 JJEB biogenic CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9339446 BWCKSKBMKRMQKZ-ZHHPLPSFSA-N 454.567 4.530 30 40 JJEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)c1cc(C)n(Cc2ccccc2)c1C 32777096 NIZTYXRLXVFQLB-UHFFFAOYSA-N 477.678 4.934 30 40 JJEB COC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Cl 33291564 FQGRLJUQECCBBD-OVCLIPMQSA-N 455.294 4.576 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1 100446439 RVCAXXMXMUMITE-WOOAAIBNSA-N 453.292 4.680 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1 102886268 PUNATKNTOKWNCV-CJJGVWJISA-N 485.536 4.521 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3OCC#N)cc12 409288996 DJNABUXWCFZNBZ-UHFFFAOYSA-N 450.454 4.603 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409356815 HNNPYSQCQVHLMT-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB O=C(O)c1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)c1 2728767 IAWZTMGENCUSTF-HGFVNXKRSA-N 483.546 4.746 30 40 JJEB CCCN1C(=O)/C(=C/c2ccc(OCC(N)=O)c(Br)c2)S/C1=N\c1ccc(C)cc1 13894850 CLNLJVXWVSQDDC-TVNBHEQGSA-N 488.407 4.636 30 40 JJEB C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2scc(-c3ccco3)c2c1=O 14729601 CZBVORMKSULVHS-UHFFFAOYSA-N 468.556 4.896 30 40 JJEB O=C(NC1CCCCC1)N(Cc1ccco1)C[C@H](O)CON=C1c2ccccc2-c2ccccc21 17200450 RBQCJSXXEVUQPW-NRFANRHFSA-N 473.573 4.934 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)[C@H]1c1cccc(F)c1 20192975 UBMQSNWIMORPKA-RUZDIDTESA-N 490.579 4.630 30 40 JJEB Cc1sc(NC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)OC34CCCCC4)c2)c(C#N)c1C 27260802 VYNAMIWYSLQQCO-IBGZPJMESA-N 451.548 4.693 30 40 JJEB C=CCN1c2ccc(C(=O)Nc3cc(Cl)ccc3OC)cc2-c2ccccc2S1(=O)=O 33271917 UWRVREXTEGOIAF-UHFFFAOYSA-N 454.935 4.963 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccco3)cc2)c1 102714795 QWLQAUCUIKAPLB-IUKMQXEJSA-N 474.557 4.540 30 40 JJEB C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 166170066 AFUUSBAAQZXIIY-RBRLEXCSSA-N 476.601 4.884 30 40 JJEB C#CCOC(=O)/C=C/c1cc(I)c(OCc2ccc(Cl)cc2)c(OC)c1 226336311 AQVIQRGJHUNADH-RMKNXTFCSA-N 482.701 4.722 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)S2)cc1C 408810431 KKBZQCTWXKKFQU-UUYOSTAYSA-N 489.553 4.999 30 40 JJEB CC/N=C1/S/C(=C/c2cc(I)c(O[C@H](C)CC)c(OC)c2)C(=O)N1CC 408931828 QUJJIPWNVCTBGO-AURQRCEASA-N 488.391 4.789 30 40 JJEB C#CCOc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 409073813 ISNGNHVMGKAAHO-AUEPDCJTSA-N 472.217 4.843 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3cccc(C)c3)cc2)C1=O 409088004 VNFBMJZVJSAFRB-ZHZULCJRSA-N 451.544 4.532 30 40 JJEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OCC(N)=O)cc1C(C)C 409291017 OFHVEFZJSZZBKZ-UHFFFAOYSA-N 498.583 4.640 30 40 JJEB Cc1cc(C(=O)O)ccc1-n1c(C)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1C 409302326 DEZHVTBVWYKYSB-UHFFFAOYSA-N 493.361 4.764 30 40 JJEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(OCc2ccccc2F)cc1 409406481 KDIMLUITWRTFKU-LQBPYSJUSA-N 483.543 4.953 30 40 JJEB C=CCOc1ccc([N+](=O)[O-])cc1/C=N/n1c(CCCC)nc2ccc(Br)cc2c1=O 1531265226 VGYPGVAUNLTZHP-ZVHZXABRSA-N 485.338 4.857 30 40 JJEB CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 1898469 QURRFWCDPULIEP-JOCHJYFZSA-N 484.559 4.710 30 40 JJEB Cc1ccc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1 2617647 BRXFJZDPKPAXCN-UHFFFAOYSA-N 472.545 4.872 30 40 JJEB O=C(O)c1cccc(NC(=O)[C@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)c1 2728765 IAWZTMGENCUSTF-YXKKDJNZSA-N 483.546 4.746 30 40 JJEB COc1ccc(C[C@H]2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1 9013739 JPISQZYQKVUXRL-IBVKSMDESA-N 497.469 4.960 30 40 JJEB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 9119780 DENPLSFQNCGYQZ-UHFFFAOYSA-N 481.599 4.585 30 40 JJEB Cc1ccsc1[C@@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn21 9236324 ADRNINSUXPGYTK-SFHVURJKSA-N 453.549 4.871 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cccc(Br)c1 9271053 STIWZNNOHSNDGP-HOGKFDNTSA-N 497.389 4.959 30 40 JJEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 9353762 UQEVKFHPVRNJIT-AVRWGWEMSA-N 462.590 4.663 30 40 JJEB CCOc1ccc(-c2nnc(O)c(N/C(C)=N/N=N/C)c2[C@H](C)c2ccc(O)c(OC)c2)cc1 10295980 HJGJHBVHFHYJIO-CQSZACIVSA-N 464.526 4.941 30 40 JJEB O=C(O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(OC(F)(F)Cl)cc2)S1 12376324 DWIUVBLOFFSPBB-WGCOJADFSA-N 454.882 4.503 30 40 JJEB C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1ccccc1 14395456 ISYDGLHYVIHVHF-UHFFFAOYSA-N 459.369 4.536 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 24081099 HEGJJZUWGGVIEY-QHCPKHFHSA-N 468.981 4.743 30 40 JJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC 102503714 GILJZLULQVBKND-JBCNATCCSA-N 494.569 4.720 30 40 JJEB CCCC/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O)c1ccccc1 102845314 SNMPYZPRAICUQX-NBHLSZMOSA-N 452.580 4.569 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1OC 170412030 DLYHXVJPARIONR-JOCHJYFZSA-N 473.953 4.751 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 408619315 LQJVXYHZAPZQGR-UHFFFAOYSA-N 486.977 4.747 30 40 JJEB Cc1ccc(/N=C2\S/C(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)C(=O)N2C(C)C)cc1 408912265 MSATVXFZIFMQMJ-LBMUFILHSA-N 466.563 4.752 30 40 JJEB CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)O)c(OC)c2)C2=C1CC(C)(C)CC2=O 409075464 VUGITUQSEGUZRX-UHFFFAOYSA-N 481.589 4.864 30 40 JJEB C=CCN1C(=O)S/C(=C/c2cc(I)c(O[C@H](C)CC)c(OC)c2)C1=O 409119191 RWLGBGNNPDYFGR-HGLKBHAMSA-N 473.332 4.699 30 40 JJEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCC(=O)N1CCOCC1 409158104 SCEYWFAIPIHLPP-MQRLXVCBSA-N 495.645 4.768 30 40 JJEB COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Br 409286952 RNTDBHRKUAJEIO-UHFFFAOYSA-N 479.172 4.936 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409354821 AEINVTQHLXCWMC-HSZRJFAPSA-N 477.634 4.939 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(OCC)c1OCC 409358671 LAVQCKZLNBEBGV-PXLXIMEGSA-N 496.585 4.896 30 40 JJEB CCOc1cc(/C=N/O)cc(Br)c1OCC(=O)Nc1cccc(C(F)(F)F)c1 654739 FDYJCJPQQKOTBX-NUGSKGIGSA-N 461.234 4.692 30 40 JJEB Cc1[nH]n(-c2ccc(Br)cc2Br)c(=O)c1/C=N/Cc1ccc(F)cc1 1090229 XSOLIKMXROESHO-LSHDLFTRSA-N 467.136 4.757 30 40 JJEB N#CC1(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C/c2ccc(O)cc2)CC3)CCCCC1 8629241 FVIPIIWOMJHHBS-CAPFRKAQSA-N 481.552 4.927 30 40 JJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccc(C)o3)cc2)c1 8740591 KMKVBBJTXNXKAV-VWLOTQADSA-N 474.557 4.615 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2Cl)cc1C 8818075 RAHFXQAQZQPJCV-NRFANRHFSA-N 477.388 4.840 30 40 JJEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)ccc21 9166820 VILDEUXUXLRYLN-UHFFFAOYSA-N 456.608 4.967 30 40 JJEB COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)c1C 9360194 JBTPRLISMHXIBH-DEOSSOPVSA-N 487.556 4.715 30 40 JJEB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(C#N)cc3)nnc2[C@@H](C)N2CCCCC2)cc1 9781542 ASNMKLCCTRSUQT-RTBURBONSA-N 490.633 4.814 30 40 JJEB CCOc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)=C(O)C(=O)N1Cc1ccncc1 16750462 ZQVZJQMGRNZHRN-CRICUBBOSA-N 470.525 4.582 30 40 JJEB CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1 19890692 HHRRGWUFVBJXLB-UHFFFAOYSA-N 451.563 4.856 30 40 JJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(Br)cc2)cc1 20235575 LZWNRUFBOYNYAW-UHFFFAOYSA-N 498.402 4.658 30 40 JJEB C=CCOC(=O)[C@@H]1[C@H](C(=O)OCC=C)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 100208632 CJKWEXMFQPNNTL-NVIQENEESA-N 468.975 4.523 30 40 JJEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2Br)C1=O 408536092 YBINFVIBTUAYEW-PDGQHHTCSA-N 473.348 4.689 30 40 JJEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 408777306 YCZJJUFQOMPOKS-XSFVSMFZSA-N 466.921 4.698 30 40 JJEB CCOc1cc(OCC)c([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl 408799555 ZMCWYJGOSDWMHQ-OAQYLSRUSA-N 453.922 4.879 30 40 JJEB C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1=O 408824288 GONKVYXTRZRSNL-CJLVFECKSA-N 486.911 4.597 30 40 JJEB COc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409282256 PEYWQMZVGYCRFK-UHFFFAOYSA-N 479.718 4.735 30 40 JJEB CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC#N 409303021 FSDDURRMYSYLBL-UHFFFAOYSA-N 483.366 4.640 30 40 JJEB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O 981111 ZBDNESXYRNDKOQ-YSUUHWHMSA-N 459.527 4.549 30 40 JJEB N#Cc1c(N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)sc2c1CCCC2 2678449 HUIGASRORMGLJT-KRWDZBQOSA-N 473.769 4.945 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)c(Cl)c1 4767316 FPLYPBVVPVQIBY-JPJOULJCSA-N 466.361 4.558 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1 8818171 ZTRRPSXDFOTZGC-JOCHJYFZSA-N 456.970 4.659 30 40 JJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(N(CC)CC)cc1 9240690 SXIREPJDDBNLLR-UHFFFAOYSA-N 465.623 4.929 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(F)cc1 9463621 BMCPKTJBJXIAOT-VWLOTQADSA-N 475.516 4.938 30 40 JJEB N#Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2c1CCCCC2 9714897 HVJGBYRDLBIYPS-UHFFFAOYSA-N 451.573 4.942 30 40 JJEB C=CCN1C(=O)/C(=C/c2cccc(OCCOCCOc3cccc(C)c3)c2)SC1=S 13942329 YMLQRQXVVIYSMN-XLNRJJMWSA-N 455.601 4.857 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccco2)cc1 15919820 RWMLRWVNMBDSRS-DEOSSOPVSA-N 456.498 4.981 30 40 JJEB Cc1ccc(N2C(=O)[C@@H](/C=N\c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)C(=O)NC2=S)cc1 16292809 KVOFPIGQAABVDO-RWFYVVHNSA-N 490.566 4.821 30 40 JJEB CCCCCOc1ccc(/N=C2/C(=O)N(CN3CCC(C(=O)OCC)CC3)c3ccccc32)cc1 16638568 VZKJQYXFNRUPHC-PBBVDAKRSA-N 477.605 4.956 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 20150159 PBSDEPYUFSVXAU-HSZRJFAPSA-N 450.579 4.523 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OC(C)C)cc1 20227668 DVPDCNRKVSRORH-QHCPKHFHSA-N 454.567 4.685 30 40 JJEB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(C)cc1 20236218 CWWZERFEBAJLFH-UHFFFAOYSA-N 483.977 4.557 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1F 20569648 UCECTPQPSJGOAW-GNOCETLISA-N 469.553 4.705 30 40 JJEB N#Cc1cccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 226016038 DOXYJYRVEPUHHY-UHFFFAOYSA-N 474.369 4.695 30 40 JJEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 408596996 XNVAVQULSPYAPO-UHFFFAOYSA-N 467.551 4.607 30 40 JJEB CCCCOc1ccc(/C=N\N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 408600202 AHIAOPKVHUHFGG-QOMWVZHYSA-N 451.619 4.501 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccccc1Cl 408722818 GOJNTGXURJOCON-LBZKYERGSA-N 476.960 4.849 30 40 JJEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(Sc2nnnn2-c2ccccc2)o1 408994592 ZUMJMWPSFFEFBN-ATVHPVEESA-N 480.962 4.952 30 40 JJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1OCC 409235969 DOESXZKXUAMOKU-DRMKFXMXSA-N 472.538 4.790 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 409343904 DTAAFFXNBKXENG-UHFFFAOYSA-N 494.379 4.571 30 40 JJEB CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 648841 DBEZCPNMFKLLGH-UHFFFAOYSA-N 466.636 4.761 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3Br)C2=O)cc1 2421537 MUTHUYKLSMNVFT-SFQUDFHCSA-N 475.389 4.560 30 40 JJEB COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1cccc2ccccc12 2805756 OEOXQORLVKQMQT-WPWMEQJKSA-N 474.538 4.688 30 40 JJEB CCCCCCCCCCS(=O)(=O)N/N=C/c1ccccc1I 3147852 YNSPNVCNWBNSJA-XDJHFCHBSA-N 450.386 4.685 30 40 JJEB Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)c1 9201578 YYJCCFMADDUHRK-OAQYLSRUSA-N 463.607 4.689 30 40 JJEB C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCc3c[nH]c4cc(OC)ccc34)c(C)c12 12892618 QFFYQBVCIGYVCG-UHFFFAOYSA-N 474.557 4.756 30 40 JJEB biogenic CCOC(=O)c1sc(NC(=O)CSc2ccc(-c3nc4ccccc4[nH]3)cn2)c(C#N)c1C 13086548 RZGZXHRUZGETGL-UHFFFAOYSA-N 477.571 4.774 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccco2)cc1 15920460 RCOKIRXIWRYUJK-VWLOTQADSA-N 486.524 4.989 30 40 JJEB C=CCn1c(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc2scc(C3CC3)c2c1=O 16046004 IYZUBRPRUQTUPR-UHFFFAOYSA-N 467.532 4.772 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)cc1 20150067 SCTRKXLZNFSKJM-HSZRJFAPSA-N 486.996 4.667 30 40 JJEB CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20438141 KXJCGIVRKRTGAR-VWLOTQADSA-N 464.606 4.814 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2nc(N(CC)CC)sc2c1=O 65320073 GTZGSWKYNPNSNM-UHFFFAOYSA-N 497.568 4.635 30 40 JJEB COc1ccc(CN2C(=O)/C(=C\c3ccc(OCC(=O)O)cc3)S/C2=N\c2ccccc2)cc1 100344955 GYBVFJBJCKTZBO-GZFRWTSMSA-N 474.538 4.963 30 40 JJEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 101502779 ACTZIBRJFOVQRB-HOGKFDNTSA-N 491.887 4.833 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 102511901 JZOLGWIMIHCPKK-IIHDFJPDSA-N 484.508 4.583 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccccc1O 408599935 OZTRMXIQNCXMRO-UHFFFAOYSA-N 479.787 4.983 30 40 JJEB C=CCOc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 1531162016 QUKAZGIXNKCFEQ-QFEZKATASA-N 470.367 4.912 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)c(Cl)c1 1531285083 FDERXLBJHZQCKG-WYMPLXKRSA-N 459.731 4.549 30 40 JJEB CCOC(=O)[C@@H]1C(=O)C=C(Nc2sc3c(c2C#N)CCCC3)C[C@@H]1c1cccc(OC)c1 1080032 IYXTTZOYQDXORX-XXBNENTESA-N 450.560 4.739 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccc(C(C)(C)C)cc1 2444531 CNRNVJKLQZYOAI-UHFFFAOYSA-N 464.591 4.931 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C)cc2)nc1C 8779294 YNZPZNYMRLRGFJ-KRWDZBQOSA-N 468.556 4.781 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc(Cl)c2)cc1 9334022 QLEOQZUPNUGAEB-HOGKFDNTSA-N 456.970 4.502 30 40 JJEB COc1ccc(-c2n[nH]c(S[C@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)n2)cc1 9788874 TZWWKGHKFIEDCT-CYBMUJFWSA-N 453.593 4.802 30 40 JJEB C=CCn1c(SCC(=O)c2ccc(Br)s2)nnc1-c1ccc(OC)cc1 9884287 ALMDQTXNGDKWRP-UHFFFAOYSA-N 450.383 4.939 30 40 JJEB CCCC[C@@H](CC)C(=O)/N=C(\NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1 10059710 FTPPGGDOOVXVPB-LJQANCHMSA-N 464.614 4.927 30 40 JJEB Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)cc1C 28117122 DQQHSKVXJBLIPX-SLMZUGIISA-N 474.538 4.680 30 40 JJEB COc1cc(NC(=O)CO/N=C(\C)c2ccc(-c3ccc(F)cc3)s2)cc(OC)c1OC 40118731 CWVVQXFHGNJSAT-VULFUBBASA-N 458.511 4.959 30 40 JJEB C=CCc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc1OCC 41082470 INSFORIAZDIHMF-ZEAFNLJFSA-N 473.529 4.722 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 95483837 SYRDDNLNXNXYJI-RUZDIDTESA-N 489.572 4.658 30 40 JJEB CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 101247229 CZXINPNTHRBICH-QKDODKLFSA-N 497.551 4.797 30 40 JJEB Cc1ccc(CSc2nnc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccco3)s2)cc1 102552063 QGEBMEAMHPULCT-GHNGSUTGSA-N 479.539 4.951 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c(C)c1 103129386 KYROCWMFENZHBU-IUKMQXEJSA-N 464.606 4.856 30 40 JJEB COCCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)S/C1=N/c1ccccc1 105757344 XCZRUTJCWCGYQO-MLVIZHJXSA-N 452.363 4.600 30 40 JJEB COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc(OC)c(OC)cc3OC)CC(=O)O4)C2=O)cc1 217653854 INGGWUPZFNEDJH-AZCDICLMSA-N 488.492 4.778 30 40 JJEB Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(CC(=O)Nc3ccc(F)cc3)CC[C@@H]1N2C(=O)c1ccc(F)cc1 245285636 YCLLUAGTCZSCSF-CWAYLNQUSA-O 476.547 4.875 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OC)c1OCCC 409072213 MOPIQZBASRPRLT-GHRIWEEISA-N 454.910 4.532 30 40 JJEB N#Cc1nc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)oc1N1CCC(Cc2ccccc2)CC1 2411575 YMDXPBNLRZNHIO-STZFKDTASA-N 490.610 5.000 30 40 JJEB CC[C@@H](c1nnc(SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)n1-c1ccccc1)N(C)C 2726083 PCJQUGSKNIFDTI-QHCPKHFHSA-N 476.650 4.936 30 40 JJEB COc1ccc(/C=N/n2cn[nH]c2=S)cc1COc1ccc(Br)cc1Cl 2790014 QZIZNHQPLMTZNZ-ODCIPOBUSA-N 453.749 4.826 30 40 JJEB COc1ccc(N2C(=O)C(=O)/C(=C(O)/C=C/c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9123653 QBSCOHIXYSTFCB-UPIFZZQJSA-N 456.454 4.786 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC 9334397 RCVFIMLNNJPFHD-IBGZPJMESA-N 480.473 4.829 30 40 JJEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(OCc2ccc(I)cc2)cc1 9763834 OJHYCXBUSFUCNP-WSDLNYQXSA-N 474.258 4.619 30 40 JJEB COc1cc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(OC)c1OC 12409825 DEKWPOHLNHIAFT-YEJXKQKISA-N 482.924 4.728 30 40 JJEB C[C@@H]1CCc2c(sc(NC(=O)CSc3ncnc4c3cnn4-c3ccccc3)c2C#N)C1 12791886 VDCLDRQUHLXFTC-CQSZACIVSA-N 460.588 4.604 30 40 JJEB Cc1cc(C)nc(N/C(=N\C(=O)c2cccc(Cl)c2)NCCc2c[nH]c3ccc(F)cc23)n1 18063793 ZHHZYDVQAHAIAF-UHFFFAOYSA-N 464.932 4.808 30 40 JJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 20058977 QBHYBIWLGUIKKD-CJAUYULYSA-N 455.514 4.689 30 40 JJEB C=CCn1c(S[C@H]2CCc3ccccc3NC2=O)nnc1-c1ccc(Br)cc1 20731050 HEFALBRLXNTXMH-SFHVURJKSA-N 455.381 4.939 30 40 JJEB COc1ccccc1C1CC(=O)C(=C2N(Cc3ccccc3)CCN2Cc2ccccc2)C(=O)C1 20800754 FYBGNVZTFUDPMF-UHFFFAOYSA-N 466.581 4.940 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC 26459119 KMQOZYFETNCONA-HSZRJFAPSA-N 481.476 4.613 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(OCC)cc3)C(C)=C2C(=O)OCC)cc1OC 409001339 PFODRWSFJRTLKM-JWGURIENSA-N 463.530 4.926 30 40 JJEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O 409175476 RQVKTMIEYZLRMK-WOJGMQOQSA-N 491.338 4.828 30 40 JJEB COc1cc(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCC#N 409278630 FETGJKYLSKWAAN-UHFFFAOYSA-N 489.757 4.729 30 40 JJEB CC[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409296954 VCMQKHKNQVRKKQ-AWEZNQCLSA-N 457.372 4.593 30 40 JJEB COc1ccc(-c2cc(C)nc(SCC(=O)Nc3sc(C(C)=O)c(C)c3C#N)n2)cc1 409385216 KBDFCJOEKIIHQB-UHFFFAOYSA-N 452.561 4.636 30 40 JJEB O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(c2c(F)c(F)nc(F)c2F)CC1 3770996 BDZXHBKDBDVQQV-UHFFFAOYSA-N 456.749 4.664 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)nnc1-c1ccncc1 8896673 GKVHDBKTHGOWPU-UHFFFAOYSA-N 487.585 4.680 30 40 JJEB N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)Cc2cccc3ccccc23)CC1 15840304 AHRJFFFQNXTFRG-JLHYYAGUSA-N 466.516 4.900 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccccc2)cc1OC 17045749 HUAVMMRCZCUMBJ-YCRPNKLZSA-N 470.451 4.730 30 40 JJEB C=CCOc1c(Cl)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 19898363 YBHJGFGTQSTWBQ-HXUWFJFHSA-N 451.906 4.655 30 40 JJEB C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(OCc2ccc(C(=O)OC)o2)c(OCC)c1 24099063 QJQDDGAXXFKYIF-XMMPIXPASA-N 462.502 4.796 30 40 JJEB CCOCCN1C(=O)/C(=C/c2cc(Br)cc(OC)c2O)S/C1=N/c1ccccc1 408929289 UUWFHWSLSIJEQX-LMCHCYRTSA-N 477.380 4.804 30 40 JJEB COc1cc2c(cc1C=Nn1c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c1=O)OCO2 409291647 DIUDGNDAJUKNBD-UHFFFAOYSA-N 467.403 4.702 30 40 JJEB C[C@@H](Oc1ccc(Br)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)C(=O)O 409296659 UQMMMTIOXQPJAT-OAHLLOKOSA-N 498.377 4.941 30 40 JJEB C/C=C1/C[N@@+]2(CC(=O)c3ccc(OC)cc3)CC[C@@]34C(=Nc5c(O)cccc53)/C(=C/O)[C@H]1C[C@@H]42 524729319 OFWAEPMQLHVFGW-BOSHMGNRSA-O 457.550 4.618 30 40 JJEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC)c(OC)c1 1531238380 LNPSCIUYEIJTQC-ZVHZXABRSA-N 458.356 4.791 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OC(C)=O 1531337282 TWCJLQSTXLTDFI-XHCMJAMOSA-N 485.382 4.546 30 40 JJEB COc1ccc(CCNc2oc(COc3ccc(Br)cc3)nc2C#N)cc1OC 934586 AZMNDTJDENERFS-UHFFFAOYSA-N 458.312 4.560 30 40 JJEB COc1c2c(c(OC)c3occc13)O[C@@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2=O 2139613 LYIZXAZAVJKRNW-CYBMUJFWSA-N 482.251 4.572 30 40 JJEB biogenic Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 2258093 ZVUHJNGMRMNVQL-OKCVXOCRSA-N 468.948 4.675 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(Br)c2)S/C1=N/c1ccccc1 8451866 OLYGUZXRCVMASZ-SYFXMVHNSA-N 461.337 4.536 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 9461122 DBVRHNVOAAXURH-HSZRJFAPSA-N 477.948 4.770 30 40 JJEB N#C[C@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 12377394 FZEQXOVUSCGIDA-TTZMFTMZSA-N 471.919 4.725 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(C)cc1 20366918 WWJIIHREWRSDRZ-BSDZUQITSA-N 465.590 4.874 30 40 JJEB CC(C)CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)cc1 22607029 BIFBDHOCMJONIK-JOCHJYFZSA-N 462.594 4.750 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC 26456779 LJZOVXJXSYOFEA-QMTYFTJSSA-N 473.573 4.816 30 40 JJEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 95346147 PITMAVAPCBOBPD-AFMDSPMNSA-N 485.584 4.999 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 95483809 GIQMCTFGNIMCDW-QHCPKHFHSA-N 479.964 4.994 30 40 JJEB Cc1nn(-c2ncc(-c3cccc([N+](=O)[O-])c3)s2)c(O)c1[C@H](c1ccccc1)C(C#N)C#N 100553783 DHZNDVFDWDDSOG-OAQYLSRUSA-N 456.487 4.713 30 40 JJEB CCCCCCCCC[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@@H]3[C@@H]5O)[C@H](CC)[C@H]2O 100770755 HULQLTYDKCDRDQ-SLGJKVRCSA-N 453.691 4.820 30 40 JJEB CCCCc1c(C)c(C#N)c2[nH]c3ccccc3n2/c1=N/c1c(C)n(C)n(-c2ccccc2)c1=O 102924759 NLLVBRFWNITOGJ-GKPLWNPISA-N 464.573 4.974 30 40 JJEB FC(F)Oc1ccccc1/C=N/n1c(-c2ccc3c(c2)OCCO3)cs/c1=N/C[C@@H]1CCCO1 102960900 CZKNMVUFTWNBGV-ZVZFOMAGSA-N 487.528 4.551 30 40 JJEB CC1=C/C(=N/S(=O)(=O)c2ccccc2)[C@@H]2CC(C)=C(C)C[C@H]2/C1=N/S(=O)(=O)c1ccccc1 104139101 YMRLSWUTMHOABZ-HBYPNNDLSA-N 482.627 4.969 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408630319 RSQPFCZDWQDCOK-UHFFFAOYSA-N 454.523 4.533 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(Cl)cc1 408702632 MBMXVSMCOYWKCZ-HXUWFJFHSA-N 458.898 4.642 30 40 JJEB CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(I)cc3)S2)cc1 408743644 WLKXEWAPCRWDSS-WJDWOHSUSA-N 450.301 4.582 30 40 JJEB C#CCOc1ccc(C[C@@H]2S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OCC 409144671 ZNAUCEZGHRZNIM-GFGGGFFZSA-N 452.576 4.690 30 40 JJEB Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c(C)n1-c1ccc(C#N)cc1 409226408 NRGLGDKDAREGBY-SSDVNMTOSA-N 474.517 4.780 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1Br 409255224 YMNLYNDFNMSVRW-VCHYOVAHSA-N 491.338 4.828 30 40 JJEB CN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)Nc3ccccc3)c2)C2=C1CCCC2=O 409263290 KIBOHIQKJUXCKU-UHFFFAOYSA-N 456.542 4.747 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OC 409317868 RXPXCPCRBPDZTI-UHFFFAOYSA-N 464.747 4.664 30 40 JJEB CCCCCCCCC[N@@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@H]3[C@@H]5O)[C@@H](CC)[C@H]2O 504316760 HULQLTYDKCDRDQ-QHTMWFDOSA-N 453.691 4.820 30 40 JJEB C[C@@H](NC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1 2337353 KCHJLGPZGNDIDD-YKSBVNFPSA-N 494.574 4.580 30 40 JJEB Cc1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(S(=O)(=O)N2CCOCC2)c1 3233542 LMBICQNXJLILKQ-TURZUDJPSA-N 486.597 4.619 30 40 JJEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 8861856 VPVFXNQXPHVWHZ-XMMPIXPASA-N 470.481 4.936 30 40 JJEB Cc1nnc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1Cc1ccccc1 9727928 XTBLPYOMSJQVKI-OAHLLOKOSA-N 451.621 4.956 30 40 JJEB CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC)[C@H]3c2cccs2)cc1OC 9805154 HQWLGOCNXDUKKO-WXTAPIANSA-N 497.613 4.707 30 40 JJEB CCOc1cc(/C=N/Nc2ccc(Br)cc2)c(Br)cc1OCC#N 13915282 XCEFAYKHBQLNLF-SRZZPIQSSA-N 453.134 4.959 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 20129985 MVHZPPDUOHTZCQ-AREMUKBSSA-N 494.632 4.959 30 40 JJEB C=CCN1C(=O)[C@H](CC(=O)c2ccc3c(c2)CCCC3)S/C1=N/N=C/c1ccc(N(C)C)cc1 27460839 TUYKFUHKRFOVFR-NXPXPATQSA-N 474.630 4.724 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(C)cc1 102874230 QZBDOHGHXKPOQM-CZNAVJSXSA-N 471.553 4.951 30 40 JJEB C=CCOc1c(CC=C)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OCC 408990127 MRPGFTVIFNMZKR-JWGURIENSA-N 460.530 4.607 30 40 JJEB C#CCOc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OC 409308897 ZLPSMJMFVAHGFB-UHFFFAOYSA-N 479.492 4.721 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(Cl)c1 409323355 NRJYNNXYZHBAHF-LBPRGKRZSA-N 492.757 4.672 30 40 JJEB C#CCOc1cc(Br)c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382644 DGEQNTQSUHICLT-JVWAILMASA-N 488.341 4.729 30 40 JJEB N#Cc1cnc(SCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)nc1N 1223628 HEUPSVPEDSBARR-UHFFFAOYSA-N 459.478 4.871 30 40 JJEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(I)c1O 2772561 FYOUUZQAHMPWHP-UHFFFAOYSA-N 480.298 4.524 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1 9044022 WMTAWLMWUYAYHG-IUKMQXEJSA-N 464.606 4.937 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 9271388 XJQORTPDGDWJDG-XMMPIXPASA-N 464.606 4.831 30 40 JJEB COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCC#N 9562765 FYOADRFIBGRLGR-GBVBUYCNSA-N 482.842 4.853 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)n(C[C@H]2CCCO2)c1C 13128771 BMWFTYCTRPSSFQ-GOSISDBHSA-N 494.596 4.619 30 40 JJEB CCNC(=O)C[C@H]1S/C(=N\c2ccc(OC(F)(F)Cl)cc2)N(Cc2ccccc2)C1=O 13880232 LMCGHJKDBGETLS-YIGGXCJMSA-N 467.925 4.512 30 40 JJEB CCCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)c1 16733379 MUVGFNFBZLNDDG-JOCHJYFZSA-N 465.575 4.792 30 40 JJEB CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 16740925 JUVCWGOWGVBILI-QLZJJRAHSA-N 479.023 4.842 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(Cl)cc1 20134093 CXTOYVPKOWGQJG-JOCHJYFZSA-N 456.970 4.659 30 40 JJEB CC/N=C1\S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)c(OC)c2)C(=O)N1CC 27531970 CSUFYOKLXZVYSM-FECUFAEZSA-N 452.492 4.579 30 40 JJEB COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(Cc5ccccc5)CC4)o3)o2)cc1 32999855 PADSWQAYYNCXOF-UHFFFAOYSA-N 470.529 4.716 30 40 JJEB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2sc(Nc3ccccc3)nc2Cl)C1=O 33045799 PNIWVBZTKCCPIX-YIQTUUEOSA-N 491.907 4.943 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1OC(C)C 35913026 FGGYJJIADFVKEI-AECOYVPUSA-N 450.535 4.713 30 40 JJEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3[C@@H]3O[C@@]132 61997580 QNAZEXBNVJKWBQ-BRDBSOAYSA-N 479.448 4.641 30 40 JJEB biogenic C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 102862201 SFZRVAAZLROVRU-CZNAVJSXSA-N 492.616 4.804 30 40 JJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)ccc1OCc1ccccc1 102877379 LPAZTFOVSSRQOA-UUALVTFQSA-N 491.547 4.986 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@H]2O 118926133 KHHCHMMZQMHIEE-DWHQDUNTSA-N 494.632 4.625 30 40 JJEB CCOC(=O)c1ccccc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C 408587732 GVERCMCICBOIMU-YDZHTSKRSA-N 451.439 4.533 30 40 JJEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccc(C(=O)O)cc1 408930982 FSWMJMFINFOFCJ-MTDXEUNCSA-N 460.530 4.950 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)ccc1O 409037213 SOXRVJDCDTWEHQ-UHFFFAOYSA-N 457.954 4.816 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3ccc(C)cc3)cc2Br)C1=O 409125644 DNPFOJKOZJDCJC-YBFXNURJSA-N 471.351 4.814 30 40 JJEB COc1cc(Cl)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409293322 HQMHNTPUHUAZNW-UHFFFAOYSA-N 464.747 4.835 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1OCC)OCO2 409334480 MBUVLOUCMJMGLU-UHFFFAOYSA-N 472.339 4.511 30 40 JJEB C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3C)c(OCC)c2)SC1=S 409345050 JYSXMYKWUZOMDT-KGENOOAVSA-N 468.600 4.798 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409349408 QUCWIXSQJRHDEW-IBGZPJMESA-N 463.607 4.611 30 40 JJEB C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cc2cc(Cl)ccc2o1 409363766 UZMUYTUDNMGEEW-UHFFFAOYSA-N 494.020 4.972 30 40 JJEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@@H](c2cc(OC)c(OC)c(OC)c2)CC(=O)O3)C1=O 1081801584 VRARHDODVABAEG-PGNNWUFWSA-N 488.492 4.778 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1 2072103 PTYODWNAJUICSJ-SIBVEZHUSA-N 477.557 4.724 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nc2scc(-c3ccc(C)o3)c2c1=O 2886814 WEWIJLMDBINJJG-UHFFFAOYSA-N 482.543 4.851 30 40 JJEB O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 6444716 QIKOHEYVCVDHPM-IBGZPJMESA-N 480.274 4.535 30 40 JJEB O=C1/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1Cc1ccco1 8384054 RJSAAYBSBUFHIX-JTUXUYRKSA-N 490.541 4.829 30 40 JJEB COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4ccc([N+](=O)[O-])cc4Cl)C3=O)n2)cc1 8984788 LMIFRVSISUCNRK-MOHJPFBDSA-N 470.898 4.571 30 40 JJEB O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 10220818 LLFMBGPOBZOVKM-UHFFFAOYSA-N 459.321 4.726 30 40 JJEB C=CCc1cc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc(OC)c1OC 15009350 PTPADPIDMRMLRF-SRZZPIQSSA-N 498.670 4.881 30 40 JJEB Cc1ccc2nc(-c3ccc(N4/C(=N/C(=O)C(C)C)S[C@H]5CS(=O)(=O)C[C@H]54)cc3)sc2c1 16741141 YLESYRQBPGFMOP-VURSCBJASA-N 485.656 4.529 30 40 JJEB N#CCCn1cc(/C=C/C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c2ccccc21 25605334 IITAMTIZWAPIFC-VOTSOKGWSA-N 487.913 4.984 30 40 JJEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 59176559 GHYYYUXBMJGGBF-UHFFFAOYSA-N 467.551 4.607 30 40 JJEB COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2cc([N+](=O)[O-])ccc2O)ccc1O 408721711 XIGWRTMEODETAS-AUEPDCJTSA-N 483.278 4.842 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2C#N)cc1 408795205 UTWVEEFEZWJTFK-VWLOTQADSA-N 462.505 4.879 30 40 JJEB Cc1cc(/N=C\c2ccc(O)c(I)c2)ccc1I 408904566 LNBHJHQZZWPIDR-IUXPMGMMSA-N 463.056 4.660 30 40 JJEB C#CCOc1c(Cl)cc(C[C@@H]2S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OC 409142846 GIZCGNYYUFSPKG-LRJXLTTPSA-N 472.994 4.953 30 40 JJEB CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OCc1cc(OC)ccc1OC 409337266 SCIQLPRMHBLMRE-UHFFFAOYSA-N 459.546 5.076 30 40 JJEB C=CC/N=C1/S[C@H](CC(=O)Nc2ccc(Br)cc2)C(=O)N1C1CCCCCC1 2051353 JVRGQRSGGAGBNJ-QCLNCQLRSA-N 464.429 4.987 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OCC 8439213 WOPXUPSTRLZZSX-HYARGMPZSA-N 466.559 4.942 30 40 JJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 8440812 JGIPVBKTYNVJDE-JTHBVZDNSA-N 453.510 4.762 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl 9373535 VBBMNEWUECKXRO-UHFFFAOYSA-N 487.969 4.898 30 40 JJEB CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(N(CC)CC)cc1 9781032 CQISREGGHPOLLI-LJQANCHMSA-N 452.624 4.929 30 40 JJEB Cc1ccc(S(=O)(=O)OCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 12955004 OWAYHJYCTGJTAM-UHFFFAOYSA-N 460.354 4.652 30 40 JJEB CCc1ccc([C@H](NC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)c2cccc(F)c2)cc1 24979610 SESDQTBOQZJTEN-UXZSZYKQSA-N 462.487 4.951 30 40 JJEB C#CCN(Cc1ccccc1Cl)C(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 62572024 KYTCWDRJMCTEOI-UHFFFAOYSA-N 481.017 4.556 30 40 JJEB CCOc1cc(Br)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(CC)C2=O)c1O 100325698 NKLWNSKSICTYND-BIQZSBNKSA-N 491.363 4.876 30 40 JJEB N#Cc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 226019799 LGVVVIBWGUNRKE-UHFFFAOYSA-N 474.369 4.695 30 40 JJEB Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 408788738 FTHDPUUASCDURX-CQJVDGAYSA-N 476.514 4.934 30 40 JJEB Cc1cc(/N=C\c2cc(Br)c(N3CCOCC3)o2)ccc1I 408859989 WUFCMVNCFNEYFG-GRSHGNNSSA-N 475.124 4.542 30 40 JJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)cc(OC)c3OC)S2)cc1 408951156 HXQKAMNJNGWHGJ-LICLKQGHSA-N 463.353 4.757 30 40 JJEB CCOc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCc1ccccc1C#N 409083025 NHDQCVGEMLKSML-YTLMXASBSA-N 480.611 4.916 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N4CCOCC4)cc3C)cc12 409298575 OSLZJIJKJFIIBO-UHFFFAOYSA-N 494.551 4.846 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 409347206 MVMPHXFRYWXIPO-UHFFFAOYSA-N 476.961 4.883 30 40 JJEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccc(F)cc2)c(Br)c1 409374106 YQPPAGANDINPAI-LSFURLLWSA-N 489.208 4.748 30 40 JJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC 2069388 PDESWFXGDMDULM-NRFANRHFSA-N 457.567 4.660 30 40 JJEB COc1ccccc1/C=N/n1c(N)c(C(=O)Nc2cc(C)ccc2C)c2nc3ccccc3nc21 2373560 BCFCHNHHPRLBKU-WKULSOCRSA-N 464.529 4.927 30 40 JJEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C#N)C1 8896330 SKYXEGVUNCQFON-CQSZACIVSA-N 483.619 4.770 30 40 JJEB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)C(=O)NC1(C#N)CCCCC1 8952977 NJUNGPKCDRRBBQ-INIZCTEOSA-N 498.555 4.810 30 40 JJEB C=CCn1c(SCc2nc(-c3cccc(Cl)c3)no2)nnc1[C@@H]1COc2ccccc2O1 9478362 JFWDXHDHRKUDIM-SFHVURJKSA-N 467.938 4.972 30 40 JJEB C=CCN(CC=C)C(=O)CSc1nnc2n(-c3ccc([C@@H](C)CC)cc3)c(=O)c3ccccc3n12 11396145 PBNSXVNWYJATSO-IBGZPJMESA-N 487.629 4.840 30 40 JJEB C/C(=N\OC(=O)c1cccc(Br)c1)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 12362700 QWKJCAQZSWHYMR-VMTUJZNWSA-N 469.335 4.710 30 40 JJEB Cc1cc(C)nc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc3c(c2)OCCO3)n1 12583462 DDCXPDDZXKDSHC-QHCPKHFHSA-N 471.561 4.559 30 40 JJEB C=CCSc1ccccc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2Cl)C1=O 12814886 BJGGCYKNEAOURR-OAQYLSRUSA-N 464.374 4.677 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1Cl 16733955 XLJVUIKVVWVNDQ-QHCPKHFHSA-N 478.932 4.921 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccc(OC)cc1 21962111 HLYIPTKHHWYMKS-UHFFFAOYSA-N 477.359 4.772 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)c1 101313845 XDGYQKDNUYRBLO-BFLOGMOSSA-N 482.536 4.592 30 40 JJEB C[C@H]1CCC[C@@H](N2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@@H]1C 102739138 GUUJHPDRNDMCKM-UMPGKWJCSA-N 466.500 4.621 30 40 JJEB C=CCOc1ccc(NC(=O)C2(C)COC(c3ccc(OC)cc3)OC2)cc1C(F)(F)F 225953923 HWLNPVANHGBHMG-UHFFFAOYSA-N 451.441 4.969 30 40 JJEB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OC 408765875 RFIVEXQRJIQVHR-UNOMPAQXSA-N 474.966 4.745 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)O 409021103 XYDXKVGFCAYLHZ-VGGBDIOPSA-N 491.363 4.543 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc(OC)c1OC 409181478 BHTYKJGSZTWAEV-STZFKDTASA-N 466.559 4.670 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)O)c2ccccc12 409316936 RTEBHGFRZNGYPV-CQSZACIVSA-N 481.350 4.594 30 40 JJEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(C)=O)cc2)c1 2619412 JAUNNXJZCYPCQL-UHFFFAOYSA-N 483.977 4.932 30 40 JJEB CC(=O)C1=C(c2ccc(Br)cc2)N(C(C)=O)n2c(nnc2C2CCCCC2)S1 8601781 LJHPDRCBTFIGRA-UHFFFAOYSA-N 461.385 4.636 30 40 JJEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(I)c1O 9195349 QVEPDTZWVKDDSA-DNTJNYDQSA-N 465.118 4.826 30 40 JJEB C=CCn1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)nnc1-c1ccc(OC)cc1 9725426 QNJMTGLBGKZLJS-SFHVURJKSA-N 462.619 4.988 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(O)c3)c2c1 15920378 NNVRGKNKNSBUIE-HSZRJFAPSA-N 474.538 4.765 30 40 JJEB COc1ccc(C2CC(=O)C(=C3N(Cc4ccccc4)CCN3Cc3ccccc3)C(=O)C2)cc1 20674375 UVSGKXXGJUKHRW-UHFFFAOYSA-N 466.581 4.940 30 40 JJEB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1 20991975 VPZNPKBDLUIXMO-AWEZNQCLSA-N 457.317 4.602 30 40 JJEB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(/C(O)=N/c2cccc(C#N)c2)CC1 40151623 IQEHZZUCPPBSBM-OAHLLOKOSA-N 470.455 4.551 30 40 JJEB C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCCCCCC)C1=O 97946666 GLJJAEWETLCZIR-VLGSPTGOSA-N 456.637 4.854 30 40 JJEB CCOCCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(OC(F)F)cc1 102961951 RPDOEXPXJBYYKR-FGLMDZQVSA-N 495.523 4.814 30 40 JJEB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)c2C#N)C1 248335475 MYTDNQWBOWKTIU-HZPDHXFCSA-N 457.621 4.560 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408619460 MPPBKWOTYUXBMX-UHFFFAOYSA-N 480.586 4.793 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1Cl 409044291 BPSVAZGCCCPHIF-XYOKQWHBSA-N 451.693 4.878 30 40 JJEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2)c(Br)c1 409144022 XGGPCKRPOYHFMD-YZHFILLJSA-N 465.347 4.559 30 40 JJEB COCCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2OC)SC1=Nc1ccc(OC)cc1 409221336 ORIZJSRNCHCLJM-SIFMURAYSA-N 481.618 4.945 30 40 JJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OCC#N 409291408 PRUGDFDLHYYDQV-UHFFFAOYSA-N 495.377 5.000 30 40 JJEB O=C(COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)Nc1ccccc1 1531383086 AMZIMYQDIBGUPC-NDZAJKAJSA-N 474.520 4.963 30 40 JJEB C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 3376567 HEJIENHHYRMMOI-AWEZNQCLSA-N 474.051 4.831 30 40 JJEB CCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 4065203 AKWPVUAJACVOBV-RXFWQSSRSA-N 461.558 4.637 30 40 JJEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(Cl)cc2)cc1 9324684 IRMDLKIQOQKZLI-JOCHJYFZSA-N 491.887 4.990 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc3c(C)cc(C)cc3s2)nnc1[C@H]1COc2ccccc2O1 9512755 FEPPAHSWJGBMRO-GOSISDBHSA-N 493.614 4.934 30 40 JJEB O=S(=O)(/C=C/c1ccccc1)N1CCC(/C(O)=N/Cc2ccc(C(F)(F)F)cc2)CC1 12624530 KVYQWKGWVIKMAU-NTCAYCPXSA-N 452.498 4.875 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 15920292 JWDLFOQPFBQRJT-XMMPIXPASA-N 477.513 4.517 30 40 JJEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/C[C@@H](c2ccccc2)Oc2ccccc21 37394256 VUNLOKQNCWXZPX-MZOFLMDJSA-N 494.573 4.965 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)cc1OC 102558945 WTXSLZRTIULQRL-MRJHHRETSA-N 453.878 4.572 30 40 JJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)ccc1OCc1ccccc1 102722567 UOWONNOGKCGEHK-CJJGVWJISA-N 488.559 4.696 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1Cl 104199661 KGLWPKRZAUBCAB-YDJIHCHBSA-N 464.345 4.769 30 40 JJEB C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cc1OC 106732859 HAMWVHYKBXXERE-UNOMPAQXSA-N 458.333 4.706 30 40 JJEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 197908369 YLQZGEXONNULGJ-FCYPAOMHSA-N 482.630 4.945 30 40 JJEB COC(=O)c1sc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)c(C#N)c1C 408571791 FZBFVZBATJGWJU-PKNBQFBNSA-N 451.529 4.501 30 40 JJEB CCCN1C(=O)/C(=C\c2ccc(OCC(=O)OCC)c(OC)c2)S/C1=N\c1ccc(C)cc1 408909477 DBJNJQSBVIWUGS-JUMVDPBBSA-N 468.575 4.960 30 40 JJEB C#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409286042 XODCLQXQNQRQHM-UHFFFAOYSA-N 494.463 4.621 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(C)(C)C 409287636 XMFAEYKOHYUNQS-UHFFFAOYSA-N 473.327 4.683 30 40 JJEB COc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1OC 409296998 JSWXFZLDFZOKSS-UHFFFAOYSA-N 453.420 4.982 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409353100 GQPOBWNTDNVLEZ-QHCPKHFHSA-N 493.633 4.639 30 40 JJEB COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1cc(OC)c(OC)cc1OC)C3=O 604404351 CRZUISWDQBZRHZ-FIJRTHIRSA-N 489.480 4.524 30 40 JJEB biogenic COc1ccc(Cl)c2c1[nH]c1nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nnc12 2074360 WMYPVCCAPLYQFC-UHFFFAOYSA-N 484.994 4.711 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1C1CCCCC1 3361368 MMVLPOYYPWQULC-UHFFFAOYSA-N 482.391 4.847 30 40 JJEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(N2CCOCC2)cc1 4003430 ZKDYQJZLHCEXGX-HZVWYJMBSA-N 486.597 4.688 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)n(C[C@@H]2CCCO2)c1C 8860852 QDSQHODCDGIAAM-GHTZIAJQSA-N 463.607 4.541 30 40 JJEB C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1nc2c(s1)CCCC2 8862284 WGISSMXZEBVIGT-UHFFFAOYSA-N 479.627 4.606 30 40 JJEB COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)ccc1O 9312180 NLMXJSSXCHRBKO-QUGAMOGWSA-N 485.536 4.545 30 40 JJEB biogenic C=CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)N1CCCc2ccccc21 9328718 ABSWMULJGBFKPZ-UHFFFAOYSA-N 496.036 4.679 30 40 JJEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 9353100 NHYMMQCMHNTQAO-HXUWFJFHSA-N 450.516 4.560 30 40 JJEB C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)Nc2c(C)cccc2C)S1)c1ccc(N2CCCCC2)c(F)c1 9613542 FDRLELVTIZDQEV-HGMDYVATSA-N 495.624 4.773 30 40 JJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2C#N)C1 9908181 LJADCZUYYVVDSS-HNNXBMFYSA-N 468.579 4.768 30 40 JJEB O=C(Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)c1ccccc1OCc1ccc(F)cc1 13072719 LICKWRAYXWPCCS-UHFFFAOYSA-N 495.576 4.908 30 40 JJEB CCOc1ccc(Nc2ncccc2C(=O)OCC(=O)Nc2c(C#N)oc3ccccc23)cc1 15088056 LWIZVENKRXNYRL-UHFFFAOYSA-N 456.458 4.637 30 40 JJEB CC(C)n1cc(C(=O)c2ccccc2OCC(=O)Nc2ccc(N3CCCCC3)cc2)cc(C#N)c1=O 32957958 ZJSGSDXBOJKNPE-UHFFFAOYSA-N 498.583 4.540 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccnc3)sc2c1 102871960 TUUHDGFUCYALJF-CHDCXXRXSA-N 499.548 4.650 30 40 JJEB COCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC)S/C1=N/c1ccc(C(C)C)cc1 105756946 NWAVTCQSDLAHMH-VQAHOFKPSA-N 469.607 4.815 30 40 JJEB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(C)c(Cl)c1 226074266 NEILMEPDHSGRMH-UHFFFAOYSA-N 498.004 4.866 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 408798117 UVWKKZIOWFNRKR-JOCHJYFZSA-N 456.454 4.905 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 408917481 VHKJKGWCSSCROG-YBFXNURJSA-N 453.317 4.569 30 40 JJEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCc1cccc(C)c1 409406581 RDUFJQUYAIMNKJ-LIOHBJMPSA-N 470.569 4.842 30 40 JJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4oc(C)nc4c3)C[C@H]1C)C2=O 524731247 PWUCTVWJPCJPLP-JNDILOIQSA-N 468.893 4.726 30 40 JJEB biogenic O=C(NC[C@@H]1CCCc2ccccc21)N1C[C@@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F 1563511416 NLTWZTIHSRJNOA-AEGPPILISA-N 456.377 4.919 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2sc3c(c2c1=O)CCC3 703412 BYFMXWUWIUSUMA-UHFFFAOYSA-N 465.522 4.882 30 40 JJEB Cc1c(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c(=O)n(C)n1-c1ccccc1 1092786 XZFBPADESNGJFE-UHFFFAOYSA-N 460.574 4.885 30 40 JJEB C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(Br)c1 2069360 HMABMNHUCKSJNP-HXUWFJFHSA-N 460.368 4.791 30 40 JJEB C=CCc1ccc(OCCOc2ccccc2/C=c2/sc3nc4ccccc4n3c2=O)c(OC)c1 6458919 WMCAFALPWKKOMR-NLRVBDNBSA-N 484.577 4.652 30 40 JJEB CO/N=C/NC(=O)[C@@H](c1ccc(Br)cc1)c1ccc(C(=O)c2ccccc2)cc1 8873815 OBMZBYYHPJPYDK-OAQYLSRUSA-N 451.320 4.518 30 40 JJEB C=CCOc1ccc(/C=C2/C(=N)N3N=C(SCc4ccccc4)SC3=NC2=O)cc1OC 8958809 VSTSYDGYIAOLLK-WPTKKBASSA-N 464.572 4.770 30 40 JJEB O=C(Oc1cccc(/C=N/Nc2nc3ccccc3s2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 9296482 MXLMAJHEEJMFOJ-WSDLNYQXSA-N 463.431 4.778 30 40 JJEB N#Cc1ccsc1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 9582993 PBUAVDWBOOLVCJ-DHZHZOJOSA-N 472.501 4.807 30 40 JJEB COc1ccccc1-n1c(SCC(=O)Nc2ccccc2C#N)nc2cc([N+](=O)[O-])ccc21 12602591 UZUKUSJOGVDKFM-UHFFFAOYSA-N 459.487 4.545 30 40 JJEB N#C[C@H](c1ccccc1)c1ccc(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)cc1Cl 13078864 OEGRTIQUNQLOEL-OAQYLSRUSA-N 454.935 4.813 30 40 JJEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(Cl)ccc3Cl)o2)cc1 16047599 XDQDGIICMAUTGR-UHFFFAOYSA-N 493.372 4.658 30 40 JJEB C=CCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1 64986209 GXYCIHOZOGFUCD-DEOSSOPVSA-N 498.988 4.808 30 40 JJEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1cccs1 101069986 ZDNZZTFOGKENAG-GHNGSUTGSA-N 455.333 4.528 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc(OC)c1O 106739844 URSRENWZXBMQPM-GXHLCREISA-N 459.907 4.748 30 40 JJEB C=CCOc1ccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 408626103 LWSLBKXGWRZTNR-UHFFFAOYSA-N 450.560 4.778 30 40 JJEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1ccc(C)cc1 408884725 YFOYUSGYMVSSOU-ZVHZXABRSA-N 464.434 4.875 30 40 JJEB CCOC(=O)COc1c(Cl)cc(Cl)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409040448 XURVKSSKAMXDJU-ZXKDJJQISA-N 459.145 4.649 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc(OC)c1O 409208221 ATRSKDLEGSCQFM-GRSHGNNSSA-N 472.950 4.766 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O 409318313 UTHTUEUEJVHVIH-UHFFFAOYSA-N 479.172 4.852 30 40 JJEB CCOc1ccc([N+](=O)[O-])cc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409318655 WQSROWLQSUSCRH-ZDUSSCGKSA-N 473.327 4.862 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409346145 LDUFKZWVJRZIIK-QFIPXVFZSA-N 477.634 4.939 30 40 JJEB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)C(=O)Nc1cccc(C#N)c1 3452395 MGIZCXMLJCBFEM-AWEZNQCLSA-N 464.934 4.682 30 40 JJEB COc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCc1cccc(C(=O)O)c1 6181366 MGWJMTARNZAPFS-HYARGMPZSA-N 460.511 4.864 30 40 JJEB CCC(=O)C1=C(c2ccc(OC)c(OC)c2)N(C(=O)CC)n2c(nnc2-c2ccc(C)cc2)S1 8601792 NWEUDYFYBRHSBE-UHFFFAOYSA-N 478.574 4.599 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9271809 DXPMMFDVRJYYPD-DEOSSOPVSA-N 458.514 4.658 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 9350456 CGJVIUKPOVSPJA-QYBDOPJKSA-N 482.536 4.748 30 40 JJEB C=CCc1ccccc1OC[C@H](O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1 12550717 YBHNDXAMSPSSRB-QFIPXVFZSA-N 474.586 4.598 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c([nH]c3ccccc32)c1=O 16890305 IQMBWFCJFDTTCS-UHFFFAOYSA-N 469.364 4.557 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccncc1 20461459 ODHNUHXFMDSQNM-AREMUKBSSA-N 485.584 4.581 30 40 JJEB C=CCN1C(=O)/C(=C/c2c(N[C@@H](C)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S 27026030 WGSYTGTXZLEMQC-UYPHOHSBSA-N 462.600 4.563 30 40 JJEB N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2csc(-c3ccccc3Cl)n2)CC1 27104265 CMQTZAUSCLFUHC-UHFFFAOYSA-N 451.939 4.905 30 40 JJEB Clc1cccc(-c2ccc(/C=N\Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)o2)c1 30295664 CFSWEKOVCAZFGH-QQXSKIMKSA-N 475.940 4.811 30 40 JJEB COc1ccc(C(=O)C2=CN(c3cccc(C)c3)c3cc(F)ccc3S2(=O)=O)cc1OC 32984501 GTLNZEKKZUTBDU-UHFFFAOYSA-N 453.491 4.801 30 40 JJEB CCN1C(=O)/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)O)cc1 35656761 INWOCQXXHXTKPZ-ZSICUCBDSA-N 462.487 4.708 30 40 JJEB C#CCOC(=O)c1cc(Br)c(OCc2ccc(Br)cc2)c(OCC)c1 226329076 LYHUMVGBIRDTAQ-UHFFFAOYSA-N 468.141 4.979 30 40 JJEB CCOc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 409295034 NNDPPMSSAULBCU-UHFFFAOYSA-N 473.327 4.646 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C 679238 AYXJVKNHPVSBHU-BCHFMIIMSA-N 461.558 4.937 30 40 JJEB O=C(C[C@@H]1S/C(=N\c2ccccc2C(F)(F)F)NC1=O)Nc1cc([N+](=O)[O-])ccc1Cl 2628943 XCVCMGBSOXHOOP-AWEZNQCLSA-N 472.832 4.515 30 40 JJEB C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(OCCCCCC)cc4)nn3c2=O)cc1 3649173 VPFXDRVCFGRRPI-NKFKGCMQSA-N 461.587 4.890 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 4788744 SAZLSIQUBWVOIE-UIDQEFQQSA-N 481.589 4.574 30 40 JJEB CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O 9042856 QDYRGDVQDRWARB-NRFANRHFSA-N 464.543 4.956 30 40 JJEB COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(-c4nc5ccccc5s4)c3ncn2n1 9184360 XTYJRKHYUMPYST-KKMKTNMSSA-N 483.557 4.854 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(C3CC3)n2C2CC2)n(-c2cccc(F)c2)c1C 9469386 LFXVNMPKGLXKLS-UHFFFAOYSA-N 450.543 4.640 30 40 JJEB C=CCn1c(SCc2cn(-c3ccccc3)nc2-c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1 9595188 OGEPVUNKRHVXMR-FQEVSTJZSA-N 491.642 4.511 30 40 JJEB N#CCSc1ccccc1NC(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1 9963118 BCXAYGHZDWLFMX-UHFFFAOYSA-N 450.491 4.816 30 40 JJEB C#Cc1cccc(-c2cc(=O)n(C)c3ccc([C@@](O)(c4ccc(Cl)cc4)c4cncn4C)cc23)c1 11686813 JAHDAIPFBPPQHQ-LJAQVGFWSA-N 479.967 4.858 30 40 JJEB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 12140064 MJSYGGGWRPCVTO-UHFFFAOYSA-N 465.600 4.572 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC 13567239 GZXDBKBDIWBKJJ-PUAOIOHZSA-N 459.546 4.508 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N\S(=O)(=O)c1ccc(CC)cc1 13843752 PKEVHGBRHPHASL-IVTNFPRSSA-N 491.432 4.859 30 40 JJEB CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccc(OC)cc3)n2)c(C#N)c1C 14186424 LFWKVYJUGSLRAB-UHFFFAOYSA-N 482.587 4.610 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20228922 WSAHJKSMBZSAEN-VWLOTQADSA-N 478.589 4.570 30 40 JJEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCC[C@H]1c1cccs1 24630624 HUQHLGPMDKMHDO-KRWDZBQOSA-N 458.584 4.700 30 40 JJEB CCn1c(CN2CCCCCC2=O)nnc1S[C@@H](C)C(=O)/C=C1/N(C)c2ccccc2C1(C)C 29866852 ZJKNLDHAZHKYMC-RMDTYCCRSA-N 481.666 4.562 30 40 JJEB C[C@H]1CN(S(=O)(=O)c2cccc(-c3csc(N/N=C\c4ccc(Cl)cc4)n3)c2)C[C@H](C)O1 32636442 UIEYAWCMPMOZRC-PCIAILAOSA-N 491.038 4.707 30 40 JJEB C=CCc1ccc(OCCOc2ccc(/C=C3\C(=N)N4OC(C)=CC4=NC3=O)cc2Cl)c(OC)c1 41078482 JZDQMPRIPLQQCN-AUPYVNFKSA-N 493.947 4.985 30 40 JJEB C/C(=N/Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 59402196 PLACSIGINXCYCV-XKZIYDEJSA-N 489.897 4.793 30 40 JJEB O=S(=O)(c1cc(/N=C/c2ccc(Cl)cc2Cl)ccc1N1CCCCC1)N1CCOCC1 100393536 VRWVLXRLTDCRJG-PCLIKHOPSA-N 482.433 4.755 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC 102503098 GRDPBRUATAGGKV-JBCNATCCSA-N 476.510 4.841 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2cccc(Cl)c2)nc1C 102930574 NRHNVYYPXPHING-IBOXJLQUSA-N 472.906 4.501 30 40 JJEB COc1ccc(Br)cc1/C=C1/SC(=Nc2ccc([N+](=O)[O-])cc2Cl)NC1=O 408752971 MRZUUYYNKNOPIM-VIZOYTHASA-N 468.716 4.911 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)O)cc3)S2)cc1 408959621 CDBYGMFUVWXXMK-HMAPJEAMSA-N 460.511 4.864 30 40 JJEB C=CCOc1c(CC=C)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409274658 FMIRKMWKOHQHJZ-UHFFFAOYSA-N 482.378 4.906 30 40 JJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(Cl)c1 409294605 MTJPIAXVUZRGGX-LBPRGKRZSA-N 492.757 4.670 30 40 JJEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)O 409401082 BZUQSEGDUHBJPW-UHFFFAOYSA-N 483.524 4.536 30 40 JJEB C#CCOc1ccc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc1OCC 1531342922 PQMLOXIWXVKNCU-WGOQTCKBSA-N 482.378 4.795 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 702368 UIUDSNLFWTWFOS-VWLOTQADSA-N 473.525 4.621 30 40 JJEB C=C(C)CSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 1259268 JXXWPARFFSRRPV-UHFFFAOYSA-N 466.632 4.868 30 40 JJEB C=CCSc1nnc2c(n1)O[C@H](c1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1-2 2113611 ZMRUAMBWEXCAKD-QGZVFWFLSA-N 472.324 4.991 30 40 JJEB O=[N+]([O-])c1ccc(-c2cs/c(=N\C3CCCCC3)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 12311846 VJXVUIVLSKNIQM-IVZTXLFASA-N 495.517 4.877 30 40 JJEB N#Cc1c(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)sc2c1CCCC2 18044833 XZNBMIFJAYRVKG-VJBWXMMDSA-N 455.539 4.550 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1[C@H](C)Oc1ccccc1 32604382 DXVAVIACIWVITP-HNNXBMFYSA-N 458.971 4.997 30 40 JJEB N#Cc1ccccc1COc1ccccc1/C=C1/C(=O)N(c2ccccc2F)C(=S)N=C1O 59136426 XPAWCFXDTOLKIR-CPNJWEJPSA-N 457.486 4.948 30 40 JJEB COc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccccc3)S2)cc1 85959510 BNWHWOXGGIUCAK-WNMDNWPKSA-N 459.571 4.898 30 40 JJEB CCCCCCCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cccc(O)c2)cc1 95597860 BUEIHUHDSGTUQO-UHFFFAOYSA-N 485.588 4.561 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)cc1OC 100260953 UJTGKNJGFUSNNI-BGIIPVEPSA-N 491.352 4.946 30 40 JJEB O=C1C=CC2=C(c3ccccc3C(=O)O)[C@H]3C=CC(O)=C(Br)[C@H]3OC2=C1Br 101051878 IOVKTWVYZPLVNZ-ZMZPIMSZSA-N 492.119 4.633 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 102736954 YSFDPQXHCHHDSC-NEMSTITPSA-N 484.508 4.583 30 40 JJEB C=CCOc1c(/C=C(/Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc([N+](=O)[O-])cc1OC 408632657 GMIROTIKAPCJEY-LICLKQGHSA-N 488.909 4.825 30 40 JJEB CCCCOc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)c1 409152065 DEESMAVIQCXXKH-LQLRGMOSSA-N 479.602 4.572 30 40 JJEB Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 409233349 FRMURIXMXGTDCR-LPYMAVHISA-N 456.571 4.999 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409365861 YXOLRMXFJRKMPJ-IBGZPJMESA-N 463.607 4.611 30 40 JJEB Cc1ccc2sc(N(Cc3ccccc3)C(=O)CSc3nc(N)c(C#N)cc3C#N)nc2c1C 505107438 FNIUGWCJVSIQQI-UHFFFAOYSA-N 484.610 4.959 30 40 JJEB COC(=O)c1ccc(COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)c3ccccc3)cc2OC)cc1 9441469 UEPMOAUUHXGPPZ-RUZDIDTESA-N 486.524 4.572 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 12062927 QOALKPZDVOUDTA-FPTDNZKUSA-N 491.569 4.742 30 40 JJEB C=CCn1c(SCc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)nc2sc(CC)cc2c1=O 12475966 SCSSQDKUZFVQHJ-UHFFFAOYSA-N 478.521 4.754 30 40 JJEB CCN(CC)c1ccc(/C=N/c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(O)c1 12587703 XRLPJGCHQALLIF-LFVJCYFKSA-N 450.004 4.817 30 40 JJEB C=CCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nnc1C1CCCCC1 12788931 HLAXEAWJAVMOMZ-FQEVSTJZSA-N 468.623 4.739 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(OCCC(C)C)c(OC)c2)c([N+](=O)[O-])c1 14361357 UVPLRLRMCDDDAY-LFVJCYFKSA-N 492.598 4.505 30 40 JJEB COc1ccccc1[C@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2 20058834 DGTIXHCMUSFQSI-GKVSMKOHSA-N 455.514 4.684 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Cl)c1 20190415 FUPKDMYYWBRJKD-QFIPXVFZSA-N 456.970 4.659 30 40 JJEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 20562002 ZZTRMSHAVDWZQF-IQINLRLBSA-N 480.388 4.948 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(OC)cc3OC)cs2)nnc1-c1ccoc1C 22534277 YSKWEVDPMKKGIM-UHFFFAOYSA-N 497.602 4.904 30 40 JJEB CC1=NN(c2ccc(C)cc2)C(=O)[C@@H]1/C=N/N1C(=O)c2cccc3c(Br)ccc(c23)C1=O 96316589 HLXILSUGMMHODY-MTYDYXEWSA-N 489.329 4.531 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2F)cc1 102876344 CJGRYEZSWUMHFQ-YDJIHCHBSA-N 452.507 4.924 30 40 JJEB CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1 102882794 SSQMDHCJKLABEX-YMMFOPJESA-N 459.498 4.624 30 40 JJEB CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 408848056 PFOXELOYOWDELF-UIEPMZJASA-N 461.927 4.758 30 40 JJEB CCN1C(=O)/C(=C/c2ccc(OCC(=O)O)c(OC)c2)S/C1=N/c1ccc(N2CCCCC2)cc1 408928863 FLXNYVZQBGVCJM-MAELQIJGSA-N 495.601 4.773 30 40 JJEB N#Cc1ccccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)o1 409078617 IZZAKQQGTFCCCN-XNTDXEJSSA-N 452.253 4.791 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409233231 DTTNQGTUEOMUMX-PXLXIMEGSA-N 498.557 4.984 30 40 JJEB CCOc1cc(N(C)C)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409293232 HHQBLSFJTJGLTH-UHFFFAOYSA-N 457.372 4.629 30 40 JJEB C[C@H](Oc1ccccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O)C(=O)O 409320674 DSRNYVWHNNNYCC-HNNXBMFYSA-N 498.377 4.941 30 40 JJEB C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC#N 409332827 NAQBFCLUYONHJW-UHFFFAOYSA-N 495.377 4.633 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1F 409352015 XTLYBQMJPWVTHU-UHFFFAOYSA-N 494.379 4.571 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)c(C)c1 1454472 TZLLPWMGBODRET-XMMPIXPASA-N 458.514 4.576 30 40 JJEB CCCCCC(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1 3014594 WHKQYQWOTDUPOY-UHFFFAOYSA-N 454.610 4.611 30 40 JJEB Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1 4195189 TYXRBQCLSBITKN-FNORWQNLSA-N 466.592 4.730 30 40 JJEB CCOC(=O)c1ccc(NC(=O)COc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2)C3=O)cc1 6162691 HKOSIRYEQOFCCP-OYKKKHCWSA-N 473.481 4.506 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 8818333 UWKUKMAZTBUSBK-QFIPXVFZSA-N 493.903 4.820 30 40 JJEB C=CCc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(CC)SC3=NC2=O)cc1 9310034 DRZKLSLEASTGIS-TUZMOLJKSA-N 460.559 4.902 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 9411214 VOYSZAHOVHCKRG-IUKMQXEJSA-N 480.605 4.636 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3cccc(Cl)c3Cl)nc12 12521808 MOSIYTMGNZUZNW-UHFFFAOYSA-N 460.390 4.762 30 40 JJEB C=CC/N=c1\scc(-c2cccc(Br)c2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 12603037 LZMLYLZBRWTFFR-HFWZIYBRSA-N 487.335 4.585 30 40 JJEB Cc1ccc(S(=O)(=O)OCC(C)(C)CC(C)(C)COS(=O)(=O)c2ccc(C)cc2)cc1 98174836 LXAVYSZWVNVOGC-UHFFFAOYSA-N 468.637 4.857 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1OC 102726950 ZRMPAYZTFFYZAR-AYWGPLOBSA-N 476.529 4.924 30 40 JJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)C2CCCCC2)cc1 226000554 DMZSGADDMDJUGP-UHFFFAOYSA-N 451.592 4.512 30 40 JJEB COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc([N+](=O)[O-])c1O 408761635 AFTRJJHIJLQOHF-NVNXTCNLSA-N 478.324 4.580 30 40 JJEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccc(C(=O)O)cc1 409043167 ZWZXOHLJOXUJOH-WPDGFUPNSA-N 468.325 4.686 30 40 JJEB COc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(C)cc1 409131691 JOVOQUDQJSANHG-UHFFFAOYSA-N 455.514 4.938 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccs2)nc1C 2703953 JMHBZMMWJZBBMU-KRWDZBQOSA-N 464.524 4.712 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 9135492 HCIXHNGKGKUQSK-JOCHJYFZSA-N 494.569 4.959 30 40 JJEB COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N(CC(C)C)CC(C)C)cc1 9310007 PFMSCTXICNPPTR-JOCHJYFZSA-N 459.594 4.680 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 9358136 SFWGUKDYFLPPPV-QMHKHESXSA-N 477.948 4.529 30 40 JJEB O=C(/C=C/c1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21 10059526 LIIWLOPWMQZHJG-RYHDWCGISA-N 477.516 4.976 30 40 JJEB N#CCCN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1 13141944 LGAUVBGCQBRKRE-UHFFFAOYSA-N 450.498 4.643 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccncc1 20230972 NXMAHNKXJRYKJG-MHZLTWQESA-N 499.611 4.889 30 40 JJEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(O)cc1 102169113 YOCKGNCSWLXDHE-NPJIAGGLSA-N 472.541 4.752 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(Cl)cc2)cc1C 103143782 XOHMCWZCROQOKQ-MOBKVPTQSA-N 457.954 4.895 30 40 JJEB CCCN1C(=O)[C@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1cc(C)cc(C)c1 105757460 BFRJDMBKAJMJQD-PWKIUMOWSA-N 455.580 4.691 30 40 JJEB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)cc1Cl 226083192 WJXRTZDLSROUAF-UHFFFAOYSA-N 469.950 4.533 30 40 JJEB C=CCOc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1OCC 408911960 PDFYXSPUFSEDQU-NDENLUEZSA-N 467.263 4.609 30 40 JJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)c(Br)cc1OCc1ccccc1C#N 408928390 ARIKGEBXBMKERX-JMDGLJTCSA-N 486.391 4.830 30 40 JJEB O=C1CCCC2=C1C(c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1=C(CCCC1=O)N2 409076649 BINRUFGAWPABIT-UHFFFAOYSA-N 475.457 4.996 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409346143 MLGMYCIBXGVCDG-MRXNPFEDSA-N 469.998 4.648 30 40 JJEB C=CCOc1ccc([N+](=O)[O-])cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531180304 YNDKDJKRYUJERV-CFRMEGHHSA-N 485.338 4.812 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)cc1OC 1531309704 BLBQOBUEIPFFQB-WGOQTCKBSA-N 483.410 4.993 30 40 JJEB CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)cc1 915400 XDHVKQJXLKAVBO-UHFFFAOYSA-N 485.569 4.847 30 40 JJEB CCOC(=O)[C@@H]1C(=O)C=C(Nc2sc3c(c2C#N)CCCC3)C[C@H]1c1cccc(OC)c1 1080034 IYXTTZOYQDXORX-CVDCTZTESA-N 450.560 4.739 30 40 JJEB CCOC(=O)[C@](NC(=O)c1ccc(F)cc1)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F 2287030 QDBLIYMRTDKIQT-NRFANRHFSA-N 483.487 4.691 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(OC)cc2)nc1C 3643594 AEGATQAQBWVQTA-FQEVSTJZSA-N 488.521 4.659 30 40 JJEB C=C(C)Cc1c(O[C@@H](C)C(=O)NCCCOC)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8764260 VREMRDUVNXRWNC-SFHVURJKSA-N 483.568 4.631 30 40 JJEB biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1C 8827574 ULJNASMIGSGBGL-HXUWFJFHSA-N 483.318 4.845 30 40 JJEB CCOc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OCC(C)C)c(C)c2)C(=O)C(=O)N1CCCN(C)C 9008565 PNZLZZJDOVMCJM-CJJGVWJISA-N 494.632 4.802 30 40 JJEB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)NC1(C#N)CCCCC1 9176192 JFZLIZJSJKDNDN-MRXNPFEDSA-N 466.994 4.862 30 40 JJEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)cc1 9292737 ZLAQDVYDXXWNPA-VWLOTQADSA-N 470.525 4.755 30 40 JJEB COc1ccc(N2C(=O)C(=O)/C(=C(O)\C=C\c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 9329612 VPIXYXOUXQKMIH-VFQKSYQASA-N 471.509 4.895 30 40 JJEB COc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc2C#N)cc1 12421330 ALEJXEWECNUSDT-UHFFFAOYSA-N 474.542 4.786 30 40 JJEB CC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(F)cc1F 12976021 DJPAQKYVQWSOEG-BJVDCMAQSA-N 462.478 4.632 30 40 JJEB N#Cc1ccc(N2CCC(C(=O)Nc3ncc(Cc4cccc(C(F)(F)F)c4)s3)CC2)nc1 25282767 HDKSLWKRVREFPC-UHFFFAOYSA-N 471.508 4.874 30 40 JJEB CCOc1ccc(C(=O)C2=CN(c3ccc(OC)c(OC)c3)c3ccccc3S2(=O)=O)cc1 32984299 JJDVDJSQFGKXEO-UHFFFAOYSA-N 465.527 4.752 30 40 JJEB Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(F)c4)CC3)o2)o1 33011651 SULIZYDVKKXUKU-UHFFFAOYSA-N 486.503 4.795 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)cc1Cl 102506161 UEKHLSYICLUMBV-JBCNATCCSA-N 486.355 4.711 30 40 JJEB COc1cccc(OCc2nc(SCc3ccc(Br)cc3)nc(N)c2C#N)c1 223693562 YLBHOKFDRHHIIM-UHFFFAOYSA-N 457.353 4.573 30 40 JJEB C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c2C)cc1 408782142 WECVJHLJGFDNEP-HZHRSRAPSA-N 475.932 4.979 30 40 JJEB COC(=O)c1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1 409281902 FKPKSZMVEKUVEE-UHFFFAOYSA-N 493.361 4.544 30 40 JJEB COc1c(Br)cc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409291566 QFLUQSXRSVMHPG-UHFFFAOYSA-N 485.563 4.774 30 40 JJEB N#CCOc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409308242 WTNGZGFXZQLONN-UHFFFAOYSA-N 493.401 4.775 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)s1 409315252 USMQDXPWNFEREP-UHFFFAOYSA-N 455.175 4.818 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(=O)O)c2ccccc12 1531249523 RTEBHGFRZNGYPV-WGLQYDGWSA-N 481.350 4.594 30 40 JJEB C=CCOc1c(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cccc1OC 1531296525 AQRFAPHPUAKFKN-MFKUBSTISA-N 470.367 4.957 30 40 JJEB COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1 714622 ANACOJYDBCFEFF-FQEVSTJZSA-N 451.954 4.634 30 40 JJEB O=c1c(/C=N/CCCO)c(CSc2ccc(Cl)cc2)[nH]n1-c1nc2ccccc2s1 2268321 HQJGZNAVSOXLPV-FSJBWODESA-N 458.996 4.522 30 40 JJEB CCOC(=O)CNC(=NOC(=O)Nc1cc(Cl)nc(Cl)c1)c1c(Cl)cccc1Cl 2581902 ATMRXNGBUDJOIT-UHFFFAOYSA-N 480.135 4.758 30 40 JJEB C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(O)c(OCC)c1 4067364 VSECHMDKOOIKIU-HXUWFJFHSA-N 490.394 4.887 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 9178767 VISHGWUZCKHWAP-HXUWFJFHSA-N 492.553 4.810 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)c(Cl)c3)C(=O)C(=O)N2CCCN(C)C)cc1 9240883 ZAYLMFRJGUCFOO-AYWGPLOBSA-N 486.996 4.511 30 40 JJEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 9424326 RYFPCOLEQKELTO-DEOSSOPVSA-N 475.928 4.932 30 40 JJEB COC(=O)c1ccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1 12417815 XSRBJLJSEHRARP-BYNJWEBRSA-N 481.537 4.816 30 40 JJEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1cc(Cl)ccc1Cl 12650597 XLTDWMNGMCHIJJ-CIAFOILYSA-N 459.355 4.768 30 40 JJEB COc1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)n2C2CCCCC2)cc1 13134595 UWAZNUUZDHSLMR-UHFFFAOYSA-N 492.561 4.970 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1 20193096 OFLXJZCVJGCVDK-JOCHJYFZSA-N 456.970 4.659 30 40 JJEB O=C1CCC(=O)N1S/C(Cl)=N/C(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F 95537637 UCQWYULGFVNNTF-HCBMXOAHSA-N 472.663 4.955 30 40 JJEB COc1ccccc1[C@@H]1C(C(=O)/C=C/c2ccccc2)=C(O)C(=O)N1c1cccc(C(=O)O)c1 100289477 DYRMXVVECGKZQN-DKUDOZJNSA-N 455.466 4.576 30 40 JJEB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 100914885 COVIEYRRXPUUBC-NJYVYQBISA-N 498.457 4.703 30 40 JJEB Oc1c(Br)cc(/C=N/Nc2nnc(Cl)c3c2C=C=C=C3)cc1Br 102500184 FHWAOEQUIQMDBX-FBCYGCLPSA-N 454.509 4.601 30 40 JJEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102694609 NDSWJSBTYQUDKY-YDJIHCHBSA-N 475.482 4.986 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(c4nnc(C)s4)[C@H]3c3cccnc3)cc2)c1 102890040 IYUYHHOHKQKFQM-AYWGPLOBSA-N 498.564 4.755 30 40 JJEB CCCN1C(=O)[C@@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N\c1ccc(F)c(Cl)c1 102962267 FQGWWVWDAINVRW-IPQBESIJSA-N 479.961 4.867 30 40 JJEB C=CCN(c1ccc(C(=O)NCCSCc2c(Cl)cccc2Cl)cc1)S(C)(=O)=O 408547297 IFBUMDQDZOCFQD-UHFFFAOYSA-N 473.447 4.609 30 40 JJEB C#CCOc1ccc(Br)cc1[C@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1cccc(C)c1 408565337 BSJNYTDXTJVROI-FQEVSTJZSA-N 487.379 4.769 30 40 JJEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1ccc(Cl)cc1Cl 408740853 IPQZKTWAOUZLFH-UKWOGYLFSA-N 471.163 4.522 30 40 JJEB C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2C)C1=O 409042629 NUFLIUKDRWVQGZ-NTEUORMPSA-N 463.704 4.634 30 40 JJEB CCOc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 1531177915 NNDPPMSSAULBCU-FMCGGJTJSA-N 473.327 4.646 30 40 JJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cccs2)c1 3558005 BCBLBYMPJKDPTG-UHFFFAOYSA-N 477.007 4.721 30 40 JJEB CCOc1c(Br)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 8437427 PWKBUFYDOQXQIK-IBGZPJMESA-N 484.346 4.598 30 40 JJEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)c1C 9280879 WWGYTCTZBCFTRE-QFIPXVFZSA-N 493.947 4.635 30 40 JJEB COc1cccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)c1OC 9476812 CAYFJBJMBBXWNZ-MTJSOVHGSA-N 472.902 4.741 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)nnc1[C@H]1COc2ccccc2O1 9669983 VUDJBSADIBJCLW-HXUWFJFHSA-N 492.523 4.932 30 40 JJEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccccc1 9850937 KIRRTIDPQWOTHA-YMVPSHTBSA-N 459.527 4.576 30 40 JJEB COc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O 9850961 JMTPNRUSUMOVPQ-WOLPYFHWSA-N 489.553 4.584 30 40 JJEB COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)cc2OC)C3=O)cc1 11869881 AJBPUOFABPFAEA-ZRGSRPPYSA-N 476.481 4.599 30 40 JJEB biogenic COc1cc([C@H]2C3=C(Sc4[nH]c(=O)sc42)C(=O)c2ccccc2C3=O)ccc1OC(F)F 16778967 RSSOPKURCJZHMF-AWEZNQCLSA-N 473.478 4.617 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@@H]2c1ccc(O)cc1 100888096 SPWVVPLFSHZPTJ-HXUWFJFHSA-N 459.571 4.968 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCc1ccc([N+](=O)[O-])cc1 107954027 KINUSJWUKOGYMB-UHFFFAOYSA-N 478.361 4.901 30 40 JJEB C=CCn1c(C)c(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c2ccccc21 408763574 GDNZEYQQDCNGIL-CPNJWEJPSA-N 478.346 4.873 30 40 JJEB COC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1Cl 408966797 QLTLXNXFMFKSQR-CXUHLZMHSA-N 451.331 4.745 30 40 JJEB N#Cc1c(N)ncc(-c2ccccc2)c1-c1cc(Br)cc(I)c1O 408978044 GUFPYEWGDBTPMJ-UHFFFAOYSA-N 492.114 4.942 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409358248 KZMZJGBMPJDYGA-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB COc1ccc(NC(=O)COc2ccc(/C=N/NC(=S)Nc3c(C)cccc3C)cc2OC)cc1 3374015 BTIAECAEKZVLLS-JFLMPSFJSA-N 492.601 4.659 30 40 JJEB C=CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)c1ccc(Br)cc1 9306248 VJKUREDKTIEUKE-UHFFFAOYSA-N 499.434 5.000 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 9353156 SECHALKBMBKLAD-QHCPKHFHSA-N 474.469 4.785 30 40 JJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 14133317 ADRYNPCBBFWXPS-UHFFFAOYSA-N 480.590 4.648 30 40 JJEB Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccccc3SCCC#N)[nH]c(=O)c2c1C 95953458 XXQXPPWEXGPCTE-AWEZNQCLSA-N 458.634 4.868 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1 102705470 DECCJMDISWTDJQ-CJJGVWJISA-N 494.632 4.802 30 40 JJEB O=C(CN1C(=O)/C(=N\Nc2nc3ccccc3s2)c2cc(Cl)ccc21)Nc1ccccc1F 105888573 SWVOSEZALBLEEL-HFTWOUSFSA-N 479.924 4.890 30 40 JJEB COc1cc(/C=N\c2ccc(Cl)c(Cl)c2)cc(I)c1OCC(=O)O 408905387 YGPNBTBIIXBWPU-SCDVKCJHSA-N 480.085 4.821 30 40 JJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OC 409283694 SMEKPTSCLCSTAA-UHFFFAOYSA-N 495.171 4.519 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC)c(OC)c1 409309715 LNPSCIUYEIJTQC-UHFFFAOYSA-N 458.356 4.791 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409340807 BBIBSVMKMPNZBL-OAQYLSRUSA-N 484.025 4.975 30 40 JJEB COc1ccccc1N(CCC#N)C(=O)COC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 3395941 YUZDHVZEDVVABH-UHFFFAOYSA-N 496.519 4.881 30 40 JJEB Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)C(=O)NC1=S 8396173 IAZXZQXKJYYXTK-WOJGMQOQSA-N 492.354 4.721 30 40 JJEB COc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 8739603 JTYXQPPRETTWAU-AOKXBXCXSA-N 463.534 4.995 30 40 JJEB O=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 9076244 VJJMTOMWCLOTER-UBUZMBAGSA-N 477.517 4.684 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 9331723 RSBMHTXUJUNNGX-NHFXJNLRSA-N 491.813 4.866 30 40 JJEB COc1ccnc(Oc2cccc(C(F)(F)F)c2)c1C(=O)/N=C\NOCc1ccccc1F 13142254 QNAXQVXAZRZLFX-UHFFFAOYSA-N 463.387 4.930 30 40 JJEB C=CCOc1c(I)cc(/C=C2\C=C(c3ccc(OC)cc3)OC2=O)cc1OC 83260581 ZXUNURGKGQBNLN-MHWRWJLKSA-N 490.293 4.855 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1 102557942 QMDFOIWFTNPYNG-WQWSHVPRSA-N 495.616 4.964 30 40 JJEB O=C(C[C@@H]1S/C(=N/c2ccc(OC(F)F)cc2)N(CCC2=CCCCC2)C1=O)NC1CC1 102819565 CDHUGHGXRQVREQ-ZCVHIRLZSA-N 463.550 4.779 30 40 JJEB CCOc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc(C(=O)O)c2)N(C)C1=O 110732015 KLENLGWEEJRGCY-SLHJDRLVSA-N 461.337 4.780 30 40 JJEB C[C@@H]1C/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)C1 245264962 FDSGONMKYOKTPX-CHYWLHABSA-N 458.602 4.826 30 40 JJEB C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1Br 408896066 GNEZWGWALZLPFY-RGEXLXHISA-N 499.361 4.859 30 40 JJEB COc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1OC(C)=O 409289101 KVFMERAVCSONMD-UHFFFAOYSA-N 483.480 4.634 30 40 JJEB C#CCOc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409297816 LFRUFKLMYWSIHH-UHFFFAOYSA-N 492.413 4.885 30 40 JJEB C=CCn1c(-c2ccccc2)csc1=Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 584905957 OTTIGQSEBXYLFQ-UHFFFAOYSA-N 477.615 4.843 30 40 JJEB CCC(=O)C1=C(N)Oc2cc(C)oc(=O)c2[C@@]12C(=O)N1c3c(cccc32)C(C)(C)CC12CCCCC2 1548338307 DWPDLOSSTRNCPO-LJAQVGFWSA-N 488.584 4.507 30 40 JJEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Cl)c1OCc1ccccc1Cl 657641 AJLGKBMJQXFKIA-ZMOGYAJESA-N 465.358 4.893 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3c(C)n(C)n(-c4ccccc4)c3=O)[C@H]2c2ccccc2)cc1 1065074 SRLVHZPFNHJSMB-VWLOTQADSA-N 479.536 4.576 30 40 JJEB C=CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)c1 2397786 FORXSANIHSKPDP-SFHVURJKSA-N 451.891 4.613 30 40 JJEB Cc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)c1 2407283 PLTMJHQQJYOBAK-RWPZCVJISA-N 469.570 4.807 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)cc1OC 6196541 YZSLIXBMYZGWJA-RUZDIDTESA-N 462.546 4.709 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1cc2cccc(OC)c2o1 9302425 QMWABGAPONBSDE-UHFFFAOYSA-N 455.565 4.690 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)nnc1-c1occc1C 33768372 XHVBCSYMMMWTCY-UHFFFAOYSA-N 467.576 4.895 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Br)cc2)cc1 33958722 JKILTKOIBGOAGQ-ZRUGFMRLSA-N 465.347 4.559 30 40 JJEB CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(C(=O)O)cc2)N(C)C1=O 35656489 IYRBUECTHKWSOL-XAEZOWLJSA-N 461.337 4.780 30 40 JJEB CCN1C(=O)/C(=C\c2cc(Br)ccc2OC)S/C1=N\c1cccc(C(=O)O)c1 35656680 VDNWWLKCBGKSLI-SLHJDRLVSA-N 461.337 4.780 30 40 JJEB COc1cc(/C=C2/S/C(=N\c3cc(C)ccc3C)NC2=O)cc(I)c1O 98087425 NHFKETAFKVOSFY-CXUHLZMHSA-N 480.327 4.514 30 40 JJEB N#C/N=C(\Nc1ccccc1Cl)S[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O 113481512 ZSRHFKKSQHCSLW-OAHLLOKOSA-N 453.738 4.961 30 40 JJEB Cc1ccc(S(=O)(=O)N/N=C2\CC[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 118913557 BYJDUENKXSXEDR-YFDFQNQBSA-N 456.652 4.953 30 40 JJEB CCOc1cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc(Br)c1OC(C)=O 408759389 DFEPAMLPLCNQCF-WQRHYEAKSA-N 491.363 4.673 30 40 JJEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c([N+](=O)[O-])cc1OC 408853935 TUNFCZDOSUQKAR-ROTLSHHCSA-N 469.519 4.826 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc1OCC 408869230 PWFMCTKVWWCJBH-MOSHPQCFSA-N 456.951 4.959 30 40 JJEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc1OCC 408906977 FMDLIRQHKUDFRH-LPCFMYKTSA-N 454.548 4.895 30 40 JJEB CCCOc1c(I)cc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1OC 409006064 HHKWUZSWEJAQJJ-SFQUDFHCSA-N 494.354 4.980 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc1OC 409149538 JENNNUNHTPKJHR-XDHOZWIPSA-N 474.991 4.768 30 40 JJEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 409275825 LTZYHFSMHUFWPG-INIZCTEOSA-N 495.457 4.905 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)C)c([N+](=O)[O-])c1 409307736 VYQVFFTZCJLELF-UHFFFAOYSA-N 493.745 4.952 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O 409316231 PMWSNSKUTIHIFW-UHFFFAOYSA-N 464.747 4.751 30 40 JJEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCC(=O)Nc1ccccc1 409337675 XTWLQTHKACDVKD-XHDUNHONSA-N 479.583 4.977 30 40 JJEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 409362583 RPNPRPVMVSEPCN-UHFFFAOYSA-N 487.582 4.984 30 40 JJEB O=C(COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1)Nc1ccccc1 409400681 AMZIMYQDIBGUPC-UHFFFAOYSA-N 474.520 4.963 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(OCC(=O)O)ccc2ccccc12 1531285168 GTIYCAKUAOGDBP-LGJNPRDNSA-N 494.345 4.610 30 40 JJEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C/c2cc(OC)c(O)c(OC)c2)C1=O 1162318 BTDGZQKCRUUKFV-GZTJUZNOSA-N 461.923 4.606 30 40 JJEB C=CCSc1nnc2c(n1)O[C@H](c1ccc(C(=O)O)cc1)Nc1ccc(Br)cc1-2 2113684 HNNQUKACJOHZTD-QGZVFWFLSA-N 471.336 4.781 30 40 JJEB N#Cc1c(NC(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCC2 2283571 TUZNBTJGEBZKNO-UHFFFAOYSA-N 462.419 4.946 30 40 JJEB Cc1ccc(-n2c(NS(=O)(=O)c3ccc(C)cc3)c(C#N)c3nc4ccccc4nc32)cc1 2363286 AZFOFVKOMVLNBF-UHFFFAOYSA-N 453.527 4.863 30 40 JJEB CC[C@H](c1nnc(SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)n1-c1ccccc1)N(C)C 2726084 PCJQUGSKNIFDTI-HSZRJFAPSA-N 476.650 4.936 30 40 JJEB C/C(=N\OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)c1nc2ccccc2n1C(F)F 9378320 VGXAGVFOXFOOCG-RRSOSVHHSA-N 457.506 4.869 30 40 JJEB COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC 13130901 UXPJQPODQDLGGD-YXLFCKQPSA-N 454.519 4.958 30 40 JJEB COc1ccc(C(=O)/C=C\Nc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1OC 13372199 NELQFGPUTIYUOL-PFONDFGASA-N 452.532 4.622 30 40 JJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 13845745 BBSLPPIGDUSFBZ-UHFFFAOYSA-N 462.934 4.575 30 40 JJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc2ccccc12 35877288 ZVYXALBLXASFEL-LZGLPUDESA-N 493.625 4.749 30 40 JJEB Cc1ccc2[nH]cc(CCNC[C@H](O)CN3C=C(/C=C/C(=O)c4ccccc4)C4=CC=CC[C@@H]43)c2c1 36056930 GOVMAOUBHVRZCP-OSSTXVDHSA-N 479.624 4.863 30 40 JJEB O=[N+]([O-])c1ccc(Cn2cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc32)cc1 101089439 SZJHDQHINNGBTL-FSJBWODESA-N 460.406 4.860 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1 101313655 DHCMYSOYSCKPFU-OTQMSCLFSA-N 471.509 4.790 30 40 JJEB Fc1cnc(NN=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)nc1N1CCOCC1 408729531 GMBUVAFWWLQQHA-UHFFFAOYSA-N 469.826 4.831 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)CC)c(OC)c1 409293653 JAWKWLILDLLJPJ-AWEZNQCLSA-N 458.356 4.790 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)C(=O)OC)c2ccccc12 409331652 HDVNRJRRIPJCEC-OAHLLOKOSA-N 495.377 4.682 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409366939 XTXSMJUIKZMJRK-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COCC(F)(F)F)c1 996588 ITJDMBPINCUSAJ-HXUWFJFHSA-N 467.484 4.551 30 40 JJEB C=CCOc1cc(Cl)c([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)OCC)cc1OCC 2114155 KPAKKDNCCLSBAE-JOCHJYFZSA-N 456.926 4.632 30 40 JJEB COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1cccc(C(F)(F)F)c1 2791518 CKBQEZIHYAYFMO-YCPBAFNGSA-N 458.412 4.993 30 40 JJEB C[C@@H]1CCc2c(sc(NC(=O)CC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c2C#N)C1 2886893 TZVVGWSHYJHRFQ-CHWSQXEVSA-N 452.605 4.770 30 40 JJEB COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 6280963 ZPPWODGMARRKTD-AFMDSPMNSA-N 469.541 4.992 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(N(C)C)c(Br)c2)S/C1=N\c1ccc(C(=O)OC)cc1 8400358 PDRRHSQLXYHKDW-XFKFKZEQSA-N 488.407 4.926 30 40 JJEB CC(C)Cc1nc(N2CCN(CC(=O)Nc3cccc4ccccc34)CC2)c(C#N)c2c1CCC2 9410510 XFCMUFICBXEFGY-UHFFFAOYSA-N 467.617 4.554 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 12062930 QOALKPZDVOUDTA-JLCFBVMHSA-N 491.569 4.742 30 40 JJEB N#CCCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1ccccc1F 12816292 WIWXCAHBLIJZTD-UHFFFAOYSA-N 496.951 4.869 30 40 JJEB N#CCCc1cccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)c1 12847038 LPENBAUXEGFUGN-LAUBAEHRSA-N 483.450 4.981 30 40 JJEB COc1cc([C@H]2C3=C(C[C@@H](c4ccc(Cl)cc4)CC3=O)Nc3nc(C)nn32)cc(OC)c1OC 13575038 XMDPSZVWYVGIRE-CMJOXMDJSA-N 480.952 4.681 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OCC)c2)cc1C 16700982 GTJQHMUHVRAFDN-XMMPIXPASA-N 483.561 4.503 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccccc2F)nc1C 16736663 QRFOJBAKEMBNHQ-IBGZPJMESA-N 494.475 4.929 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2ccnc3ccccc23)cc1OC 18200582 MMADDGNOYKMTBL-NPMXOYFQSA-N 468.513 4.639 30 40 JJEB COc1ccc2[nH]cc(CCNC(/N=C(\O)CCc3ccccc3)=N/c3nc(C)cc(C)n3)c2c1 18222778 RUWYKIGZFCXDHE-UHFFFAOYSA-N 470.577 4.992 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1 20228174 OEMLQIQLIMYEQI-JOCHJYFZSA-N 456.970 4.659 30 40 JJEB COc1ccccc1N/N=C1/C(=O)N(c2nc(-c3ccc(Br)cc3)cs2)N=C1C 100005732 RHMCDEWSXJKBIC-HKOYGPOVSA-N 470.352 4.772 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cc2cccc(OC)c2o1 101191480 WYWQKWIDSFYDLA-UHFFFAOYSA-N 450.520 4.625 30 40 JJEB C=CCc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 408928875 FOVMULQWZHUFHL-CPNUUYDXSA-N 466.559 4.623 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OCc1ccc(C)cc1 409127672 FJHDQOJPGYIAQL-OAQYLSRUSA-N 498.373 4.801 30 40 JJEB C#CCOc1cc(N(C)C)ccc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409321840 JVOOOINLXCBUGQ-INIZCTEOSA-N 481.394 4.633 30 40 JJEB COc1cc(/C=N\N2C(=O)CSC2=S)cc(Br)c1OCc1ccc(Cl)cc1 409346895 OSLBUUQLLWWISF-WNFQYIGGSA-N 485.812 4.884 30 40 JJEB COc1cc(N2CCCCC2)c(OC)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409404825 MJPGUAKUZCYFSJ-UHFFFAOYSA-N 468.557 4.953 30 40 JJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)cc1 1081801605 ZMMINDQNYHFMMY-BZLIYVJTSA-N 480.472 4.958 30 40 JJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccco5)nc4c32)cc1OC 2400462 OKKQHQVFILNXBK-HXUWFJFHSA-N 472.501 4.569 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n([C@@H](C)COC)c2C)nc2sc(C)c(C)c2c1=O 2623919 KFVMFKAQMOZPKU-AWEZNQCLSA-N 459.637 4.862 30 40 JJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1 2744734 IOSFJSONGAUOOB-UHFFFAOYSA-N 459.369 4.536 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc(F)c3)sc2c1 8817165 WOYVICALWUHDKB-IBGZPJMESA-N 450.447 4.820 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(Cl)cc1 9043210 ABYAKNCRNXKXKK-MOBKVPTQSA-N 482.964 4.858 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2OC)cc1 9272221 PQGLRAJRONZOTN-DEOSSOPVSA-N 475.497 4.504 30 40 JJEB Cc1ccc(OCCN2C(=O)S/C(=C\c3cc(Br)ccc3OCC#N)C2=O)cc1 9296201 MTKQGHQTEZFXLD-UYRXBGFRSA-N 473.348 4.775 30 40 JJEB CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccncc1 9643968 OWOCCIJATUBLHK-AWEZNQCLSA-N 452.609 4.681 30 40 JJEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)nnc1-c1ccncc1 13163348 QJMYZMAKNQQJMW-UHFFFAOYSA-N 489.580 4.568 30 40 JJEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)ccc1OCCC(C)C 22607049 UHCRVNDUNLZHEU-HSZRJFAPSA-N 492.620 4.758 30 40 JJEB C[C@@H]1CN(c2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)C[C@@H](C)O1 33324462 RDXSFUZYTXBJFD-ZIAGYGMSSA-N 458.312 4.761 30 40 JJEB CN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)S/C1=N/c1ccc(C(=O)O)cc1 100938652 OARAHHJLAGYZIC-ZPHFMMIUSA-N 488.521 4.896 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 101313581 WUAXQBDYWMFPIY-IUKMQXEJSA-N 470.525 4.667 30 40 JJEB O=C1C(=O)N(Cc2ccccc2)[C@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102563114 MXTJUMZCUZDGIB-ZHHPLPSFSA-N 461.901 4.733 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 102864142 AKHLHZNDQJQVNW-YDJIHCHBSA-N 462.483 4.533 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 103854552 MZYUEFSJTCCOII-SBXHHDGASA-N 487.508 4.507 30 40 JJEB Cc1c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc2n1Cc1ccc(F)cc1 408588138 IBDGBBZQLPUDHX-LFHJYGHCSA-N 453.517 4.524 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)ccc1OC 408844779 UVNARBKXPAGYDO-LJQANCHMSA-N 454.320 4.589 30 40 JJEB O=C(COc1ccc2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1 409409166 TWQWNGWWYSRCGE-NKSQBKDSSA-N 499.954 4.652 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1coc2ccccc2c1=O 717510 BSWUDWZNHPCJCI-NPMXOYFQSA-N 461.539 4.779 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 1413282 DBFDPSHDAOYMEA-AREMUKBSSA-N 487.552 4.842 30 40 JJEB COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccc(F)cc2)cc1OC 1578170 LZGJEOUHSVQEDX-UHFFFAOYSA-N 476.524 4.775 30 40 JJEB O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1ccc(COCC(F)(F)F)cc1 2114586 MYYWKKRKQILBNH-UHFFFAOYSA-N 461.337 4.819 30 40 JJEB COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccc(OC)cc2)cc1 2429570 BSTLWDRTCPXOGT-JOCHJYFZSA-N 482.540 4.976 30 40 JJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)c2ccccc2)c1 3303503 NIHPKXRIICVSIG-UHFFFAOYSA-N 498.988 4.541 30 40 JJEB N#Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)c1 8750156 NIRZXOKXYWDQAM-UHFFFAOYSA-N 460.946 4.701 30 40 JJEB CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)ccc1O 9354203 MODTUWUZOMIRRN-QLXKLKPCSA-N 485.536 4.893 30 40 JJEB COc1ccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 9425495 SEELSMXPXSWQGV-WEMUOSSPSA-N 498.524 4.946 30 40 JJEB COc1ccc(Cc2nnc(S[C@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)o2)cc1 9531155 ILCRLESUMRGXMB-CQSZACIVSA-N 468.604 4.990 30 40 JJEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1)c1ccc(O)cc1 12621615 FKGBUNMZMOBZBP-LPYMAVHISA-N 460.899 4.591 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1C1CCCCC1 12814631 JVZOSCHKOQJHBA-ASXFNGKXSA-N 471.671 4.787 30 40 JJEB COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C 13136252 FYHKZJUWFPXXJM-MQZJMGIFSA-N 473.957 4.661 30 40 JJEB COc1cccc(NC(=S)/N=C(\NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)c1 18077373 FKWSOWFYNOSANP-UHFFFAOYSA-N 473.606 4.581 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)c1 20281340 SFYAOXOHXGJNON-QFIPXVFZSA-N 499.405 4.544 30 40 JJEB N#Cc1c(N2CCN(C/C(O)=N/c3cccc(Cl)c3)CC2)nc(-c2ccco2)c2c1CCC2 20589901 MFENBIGICARCHL-UHFFFAOYSA-N 461.953 4.766 30 40 JJEB C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@@]2(C)[C@H](C)CC[C@@]3(CCC(=O)[C@@H]23)[C@@H](C)[C@@H]1O 31291645 UURAUHCOJAIIRQ-VOXDHWMASA-N 493.754 4.968 30 40 JJEB in-vitro CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 35913035 ZZTRMSHAVDWZQF-FTHXJHGYSA-N 480.388 4.948 30 40 JJEB CN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)Cc2ccccc2)cc1 104095048 XZXQBDGULNMYPG-QFIPXVFZSA-N 491.503 4.567 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc(C(=O)OC)cc2)c1C 408791624 ZTKNSAHOKZAADX-XMMPIXPASA-N 482.536 4.622 30 40 JJEB CCOC(=O)COc1c(Br)cc(C=C2C(=O)c3ccccc3C2=O)cc1Br 408915562 XYDHDJFLQCHCOP-UHFFFAOYSA-N 494.135 4.616 30 40 JJEB CN1C2=C(C(=O)CCC2)C(c2cc(Br)c(O)c(Br)c2)C2=C1CCCC2=O 409030594 GLBSUPLJALCVOF-UHFFFAOYSA-N 481.184 4.960 30 40 JJEB COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O 409050316 UJDXRRNZOCCUSP-UHFFFAOYSA-N 452.551 4.927 30 40 JJEB C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cccc2ccccc12 409350208 RCQAHFWBCMQSKD-UHFFFAOYSA-N 460.559 4.936 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1 2074414 APNRFDYJMXXXFT-SIBVEZHUSA-N 477.557 4.724 30 40 JJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3C2=O)c(OC)c1 2103737 WQSSGEZXXZSMBA-MYKKPKGFSA-N 462.454 4.556 30 40 JJEB biogenic C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C(=O)Nc3cccc(OC)c3)c3ccccc3)nnc12 3292710 MTUJYUZPFBSQIX-HSZRJFAPSA-N 497.580 4.711 30 40 JJEB Cc1cccc(-n2ccnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)c1C 9201616 RIYOECHXOZZIDB-FQEVSTJZSA-N 463.607 4.689 30 40 JJEB CCOC(=O)c1c(/N=C/c2cc(Br)cc(OCC)c2O)sc(C(=O)OC)c1C 9934823 OGTUBOUVPYTUIV-ZVBGSRNCSA-N 470.341 4.637 30 40 JJEB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1cc(Cl)ccc1C#N)CC2 12873285 WFFSHHRFQJKUAN-XMMPIXPASA-N 467.978 4.877 30 40 JJEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 14133439 UGUKZOBFIRJFTO-UHFFFAOYSA-N 467.551 4.607 30 40 JJEB CCN(CC)c1ccc(/N=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])N=C2c2ccccc2)cc1 16678504 JBIDVTQGKUJOSB-LCUIJRPUSA-N 486.488 4.873 30 40 JJEB N#Cc1c(N)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c(C#N)c1-c1cccs1 20057978 OGPMZMNINGWYSQ-UHFFFAOYSA-N 459.478 4.885 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)c2c1 35164874 PIWAUEDLIAGTHS-RUZDIDTESA-N 497.507 4.906 30 40 JJEB C=CCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc(OCCCC)cc2)C1=O 408895752 FMOZQBAGTHCYPP-HKWRFOASSA-N 454.910 4.750 30 40 JJEB CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1Br 409059031 QOBQCNDQQVWLOS-SOPDTMHMSA-N 461.337 4.780 30 40 JJEB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc23)C1=O 409068623 BHOPLJXKDIEMGF-DXRSZSRVSA-N 472.522 4.888 30 40 JJEB CCOc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(Cl)cc3Cl)c(C#N)c2=O)cc1 409204916 DHJWYPHTKNRSDG-WMZJFQQLSA-N 456.285 4.678 30 40 JJEB COCCN1C(=O)/C(=C/c2cc(C)n(NC(=O)c3ccccc3)c2C)SC1=Nc1ccccc1 409210590 LGJFGVMVYHHKEO-XMIRZNSJSA-N 474.586 4.739 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(Cl)c1 409309694 LENHBBMZJKRKMJ-UHFFFAOYSA-N 492.757 4.501 30 40 JJEB C=CCN1C(=O)/C(=C/c2cccc(OC)c2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])SC1=S 409337720 YZUGLABFSGESAT-YVLHZVERSA-N 473.488 4.691 30 40 JJEB COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3ccc(OC)cc3OC)CC(=O)O4)C2=O)c(OC)c1 1081802698 OYNSLMQEBMEEJC-DGPKFNOPSA-N 488.492 4.778 30 40 JJEB C=CCOc1c(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 1531264772 FFAQYJSWPTVMOV-ZVHZXABRSA-N 485.338 4.857 30 40 JJEB CC1=C(C(=O)OC2CCCC2)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 3098455 BWKCKDXMKKIXKC-OAQYLSRUSA-N 474.351 4.632 30 40 JJEB COc1ccc(OC)c([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1 8468819 PBOVAJABGWDCAP-QFIPXVFZSA-N 460.442 4.529 30 40 JJEB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(I)c1OCC 8811391 SEGIMSNXYQGIQW-SRZZPIQSSA-N 458.727 4.866 30 40 JJEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 8894817 SGNIWSOQVKMYAU-HSZRJFAPSA-N 478.501 4.570 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)ccc1O 9373721 OXIAWAIBRABKKT-XRHLQHRESA-N 499.563 4.935 30 40 JJEB biogenic COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccc(C(=O)O)c2)cc1 9436121 WMUHWCBLAKKHDY-JBCNATCCSA-N 463.873 4.673 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)nnc1[C@H]1COc2ccccc2O1 9580085 GFIHMUINPMSVPH-KSFYIVLOSA-N 462.575 4.585 30 40 JJEB COc1ccc(/N=C2/S/C(=C/C(=O)Nc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1 9892281 DYWYJAQEISQIKM-YAHVQSTDSA-N 459.527 4.994 30 40 JJEB CCOC(=O)Cc1csc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)ccc2C#N)n1 12250957 SSFQFEZNJJCTOR-UHFFFAOYSA-N 472.979 4.567 30 40 JJEB N#Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)c1 13141076 YVEBQSUUIASTLS-UHFFFAOYSA-N 457.534 4.929 30 40 JJEB C=CCc1ccc(OCCOc2ccc(/C=c3/sc4nc5ccccc5n4c3=O)cc2)c(OC)c1 13898819 HRRFXIYDQFULMJ-NLRVBDNBSA-N 484.577 4.652 30 40 JJEB CC(C)c1ccc([C@H]2/C(=C(O)\C=C\c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 20171550 CIJLTCLEGHMSKC-PSEMEYMGSA-N 474.601 4.510 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OCC 20264735 QPHIAAKVDIMGTB-HSZRJFAPSA-N 486.996 4.667 30 40 JJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N1CCS[C@H]1c1ccccc1F 24865166 SZBZIHLGFSWBIY-QHCPKHFHSA-N 484.622 4.857 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2cccc(O)c2)cc1 35165340 KAEAYNTYADEYEX-SANMLTNESA-N 498.535 4.712 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)c1ccc(OC)cc1 35376259 FTZHQZJLZWXLOC-UHFFFAOYSA-N 491.400 4.685 30 40 JJEB C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1 101247032 LFLZZROCLIIALI-HVESIFNPSA-N 477.152 4.819 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O 408702369 AFVDWKURTZULMZ-JOCHJYFZSA-N 473.953 4.838 30 40 JJEB FC(F)(F)c1ccc(N/N=C\c2cc(Br)c(I)o2)nc1 408949235 AEIIQWLNWSZTBW-DVZOWYKESA-N 459.991 4.507 30 40 JJEB COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O 409042889 DJKNOFGRNPGCOQ-UHFFFAOYSA-N 482.577 4.935 30 40 JJEB C=CCc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409087569 IULQFJDGWOKPRB-AFUMVMLFSA-N 463.450 4.660 30 40 JJEB O=[N+]([O-])c1cccc(COc2ccc(Br)cc2/C=N/Nc2ncccc2[N+](=O)[O-])c1 409094833 ADNFJZSYPKDHLD-SSDVNMTOSA-N 472.255 4.686 30 40 JJEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(N)=O)c(OC)c2)C2=C1CC(C)(C)CC2=O 409262023 BXUYEDRGVLWZSN-UHFFFAOYSA-N 494.632 4.655 30 40 JJEB COC(=O)[C@H](C)Oc1ccccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409306624 QHUKLZDAJDSTIS-KRWDZBQOSA-N 497.507 4.641 30 40 JJEB C=C1[C@@H](C(=O)Nc2cccc(Br)c2)[C@@H]1C(=O)Nc1cccc(Br)c1 858484 OUJAPLYUMRYGKX-HZPDHXFCSA-N 450.130 4.591 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)nnc12 3294204 HFCFRSFVXADYAA-UHFFFAOYSA-N 497.580 4.540 30 40 JJEB COc1ccccc1[C@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2 6281071 VIJXOBCPIKMBDY-DWXRJYCRSA-N 469.541 4.992 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3cccnc3)sc2c1 8845273 YXZMRWFJPXZKGI-OAQYLSRUSA-N 457.511 4.791 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 9350453 CGJVIUKPOVSPJA-DWXRJYCRSA-N 482.536 4.748 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9461924 YCTXTQBWXMTQLJ-DEOSSOPVSA-N 492.528 4.960 30 40 JJEB Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)n1 9464898 OVZZDCKMDSGJCP-KRWDZBQOSA-N 469.979 4.973 30 40 JJEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N/N=C/c1c(F)c(F)c(F)c(F)c1F 9631556 XXRVURYTHBKRDA-YCPBAFNGSA-N 486.378 4.537 30 40 JJEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3F)CC(=O)N2Cc2ccccc2)cc1 12420326 ADCCMSOXBKIPEG-MCMRFMRISA-N 463.534 4.995 30 40 JJEB Cc1cccc(-n2ccnc2SCc2nc3sc4c(c3c(=O)n2CC#N)CCCC4)c1C 12556761 UXUYMTUEUHTMCU-UHFFFAOYSA-N 461.616 4.955 30 40 JJEB O=[N+]([O-])c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N(c3ccccc3)c3ccccc3)n2)cc1 13893381 JFYQWMZIMORRMX-ZXVVBBHZSA-N 496.531 4.532 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20190191 JCSJDBMSAQHNAC-JOCHJYFZSA-N 456.970 4.659 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C)cc1 102707187 MEVWADMIUUOXHX-CZNAVJSXSA-N 471.553 4.951 30 40 JJEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1ccc(Cl)cc1Cl 408740852 IPQZKTWAOUZLFH-CGYLCNSDSA-N 471.163 4.522 30 40 JJEB CC(C)(C)c1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 408742388 QVONXKVORLYSRM-UXHMZNKVSA-N 458.381 4.513 30 40 JJEB CCOc1cc(Br)c(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC 409136573 XMORFIWNIPMCAB-MFOYZWKCSA-N 495.782 4.910 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc1OCC 409203522 WWHAXZCCOVQPTQ-HNEYUBDGSA-N 453.944 4.682 30 40 JJEB C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC 409277328 AQRMIEFNABRHEY-UHFFFAOYSA-N 470.367 4.876 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1ccc(C)cc1 409402194 DKWOSVCQTHJHNN-DHNNRRLOSA-N 464.949 4.767 30 40 JJEB COc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)c1 603971531 VRXRMZWLDJTEGT-UHFFFAOYSA-N 475.448 4.639 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(O)c(OC)c1 2069390 DNEVDCBKSVXMBS-IBGZPJMESA-N 478.383 4.721 30 40 JJEB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O 8396006 ZBDNESXYRNDKOQ-LTNVFZTJSA-N 459.527 4.549 30 40 JJEB C=C(C)Cc1c(OCC(=O)NCc2ccncc2)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8764610 HQWSSGHWAJCFJG-UHFFFAOYSA-N 488.547 4.801 30 40 JJEB biogenic C=CCOc1ccc(C2=NO[C@@](CC(=O)O)(C(=O)Nc3ccc(Cl)cc3Cl)C2)cc1OC 9409715 ASMWHIYDVYWRRP-QFIPXVFZSA-N 479.316 4.543 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nccs2)c(OC)c1 9424299 GIDHAMYLVCMRNP-SFHVURJKSA-N 456.907 4.597 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9540755 WNFKTAIYTPKXKF-OAQYLSRUSA-N 468.893 4.827 30 40 JJEB Cc1cc(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)nc2ccccc12 13146769 HMFWJFHEUWZSBQ-UHFFFAOYSA-N 482.631 4.525 30 40 JJEB COc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 20058869 RTRORQVJAQQTLF-BCHFMIIMSA-N 469.541 4.992 30 40 JJEB C[C@H](C(=O)NC1CCCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O 20466443 GUJWTHLLUBVPAJ-NGJRIMDPSA-N 479.665 4.565 30 40 JJEB biogenic,in-vitro C[C@H]1CN(C(=O)CCN2C(=O)NC3(CCCCC3)C2=O)/C(=N/c2ccc(Cl)c(Cl)c2)S1 32808633 VPWOMVWFOUCUBP-LJYWYDBESA-N 483.421 4.590 30 40 JJEB Cc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCCO4)c3cc(F)ccc3S2(=O)=O)c(C)c1 32984424 MMLMLJSCDQSYKA-UHFFFAOYSA-N 465.502 4.863 30 40 JJEB O=C(O)COc1ccc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1 33337599 BJXBPFYCPSWBPD-CMNMZUORSA-N 458.539 4.823 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2cccs2)cc1OC 35147310 YOCPUDGBSDSHLQ-DWOOMVRVSA-N 475.566 4.986 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@H]2c2ccc(Cl)cc2)nc1C 102694188 ONNDXQHAAUMBRA-SELCWUDQSA-N 498.944 4.526 30 40 JJEB O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Br)cc1 104244439 WAWQNWPWRRRMCJ-UYTDBDHRSA-N 459.296 4.671 30 40 JJEB C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 409244115 XYLZXFMPYROGNJ-KGENOOAVSA-N 465.506 4.604 30 40 JJEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1OC 409275388 JBACXOCCPATXNM-GOSISDBHSA-N 477.561 4.665 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1 409345582 MEFPBLXTHLIZPS-INIZCTEOSA-N 469.998 4.648 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCc1nc2sc(C)c(C)c2c(=O)[nH]1 3271533 OWRJLUQEMAXWHX-UHFFFAOYSA-N 467.620 4.813 30 40 JJEB Cn1c(SCc2ccccc2C#N)nnc1-c1ccc(NC(=O)COc2ccccc2)cc1 8438391 NFMUEODUFCZMED-UHFFFAOYSA-N 455.543 4.664 30 40 JJEB CCCCCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cc1 8439420 BFDHPJWAUOEUMN-QHCPKHFHSA-N 472.607 4.606 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccccc2)cc1Cl 9177273 MUFLEIHSPVZCAT-ZHHPLPSFSA-N 470.997 4.892 30 40 JJEB COC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(Cc3ccccc3)C2=O)cc1 9851473 NQHIUBBCFQVAAB-DSWYMIRZSA-N 491.544 4.773 30 40 JJEB Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4sc5c(c4C#N)CCCC5)nnc12)OCCO3 12470321 CKUWVYLSOIOUAM-UHFFFAOYSA-N 491.598 4.505 30 40 JJEB N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)NCCSCc2ccco2)c1 13147849 KUGRPEVJBPMLPE-UHFFFAOYSA-N 451.573 4.545 30 40 JJEB COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1OCCC(C)C 16713645 PMQZHFBXOHKTSJ-AREMUKBSSA-N 494.632 4.959 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C(C)C)cc1 20132452 PBKLVHFSBDNCOJ-OAQYLSRUSA-N 455.624 4.803 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1OC 20263068 WJYDACFEBZXQNE-NRFANRHFSA-N 493.387 4.541 30 40 JJEB CCCCOc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(CC)C2=O)cc1OC 100973777 WSWYNQRICLCGFW-VLYZUMCXSA-N 492.594 4.694 30 40 JJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1cccc2ccccc12 101224547 KJOZBXHSMDZNBA-YMVPSHTBSA-N 490.541 4.903 30 40 JJEB O=C(OCc1c(F)c(F)c(F)c(F)c1F)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 102910235 QDDPFHQNIAGCJS-UHFFFAOYSA-N 454.317 4.756 30 40 JJEB COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1 102926475 KLFDLJOKNIHHKS-MWCANZRFSA-N 455.510 4.641 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Br)c1OCc1ccccc1 104376312 YJYGBXPDUBUBBN-WHVCCQFQSA-N 495.373 4.568 30 40 JJEB O=C(COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1)Nc1ccc(F)cc1 107959258 CDZCIOXGDFILAK-UHFFFAOYSA-N 460.505 4.544 30 40 JJEB CCOc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 110342431 WDTBQCRVZJLAOS-WNFQYIGGSA-N 462.127 4.980 30 40 JJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c(C)n1-c1cccc(Cl)c1Cl 408586995 DKGZMPWIBDYWOA-URQMRJGESA-N 454.357 4.788 30 40 JJEB Cc1cc(N=C2NC(=O)/C(=C/c3cn(CC(=O)O)c4ccccc34)S2)cc(C)c1Br 408763708 UISRCGDTDWREPJ-NVMNQCDNSA-N 484.375 4.997 30 40 JJEB CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1 408785861 ISBBNIVWTPFLHC-YBEGLDIGSA-N 451.331 4.827 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 409350993 VGJKTGCOVSUBQU-UHFFFAOYSA-N 485.283 4.778 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)ccc1OCc1ccccc1Cl 409407285 MCPMOACPYQNTEP-MFRYECHYSA-N 485.765 4.823 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCOCC2)cc1C 1531238113 AHDXEKGMELASGQ-WGOQTCKBSA-N 483.410 4.529 30 40 JJEB N#Cc1c(NC(NC(=O)c2ccncc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCCC2 2281518 VEZFEQYPDIWQRT-UHFFFAOYSA-N 462.419 4.946 30 40 JJEB C=CCN(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1nc(-c2ccc(Cl)cc2)cs1 2660583 FHOXTVJZHPYKIZ-UHFFFAOYSA-N 461.996 4.547 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1C 9072872 GAAUDFBBERMASQ-XMMPIXPASA-N 483.561 4.503 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)c1 9353080 BXNJAYFBHRMSPD-NXLSWJSLSA-N 450.579 4.547 30 40 JJEB COC(=O)[C@@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]21 9461689 VOTTZFITOVUVPP-HLPJKERBSA-N 479.492 4.528 30 40 JJEB C=CCSc1nnc(-c2ccccc2NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)o1 9764077 BTDOMKWNCMNMJF-UHFFFAOYSA-N 498.630 4.750 30 40 JJEB C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 10693669 DXUYZJTXRFGWNX-UHFFFAOYSA-N 483.417 4.739 30 40 JJEB C=CCn1c(-c2ccccc2)cs/c1=N\c1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 16804902 OTTIGQSEBXYLFQ-PNHLSOANSA-N 477.615 4.843 30 40 JJEB CC(C)(C)c1cc([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc(C(C)(C)C)c1O 18201196 NTLMRGCSZPOLPF-GOSISDBHSA-N 471.557 4.529 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)C)cc1 20328322 CWOCDNFWLNUQKR-RUZDIDTESA-N 478.589 4.501 30 40 JJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccccc2Cl)cc1 44792843 YUIADUBIYQGQAY-UHFFFAOYSA-N 453.951 4.549 30 40 JJEB N#CC1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)cc2)CC1 222895651 AGRPYYUATCNLNJ-UHFFFAOYSA-N 485.609 4.955 30 40 JJEB COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc(Br)c1O 408753864 RBOGPVCFQZTZOL-MKMNVTDBSA-N 484.715 4.617 30 40 JJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 408761909 HUSZMYBYCYCRQN-KEWPKBCWSA-N 478.548 4.814 30 40 JJEB C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccc(C)cc3)cc2)C1=O 408836148 ZLNKCJUIZBDAFU-JJIBRWJFSA-N 468.509 4.805 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC)c(Br)c1 408888229 UCYOAMAFDBQZHI-FQEVSTJZSA-N 468.347 4.979 30 40 JJEB COc1ccc(/C=C2\S/C(=N\c3ccc4c(c3)OCO4)N(c3ccc4c(c3)OCO4)C2=O)cc1O 408983516 KYVKXPRXQDURIB-CFAWKHNNSA-N 490.493 4.667 30 40 JJEB C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O 409049461 WYWVJROXEYADLL-OVCLIPMQSA-N 451.693 4.878 30 40 JJEB C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(OC)c1OCCC 409074031 ROIHUXWEWNIIRZ-UHFFFAOYSA-N 479.573 4.711 30 40 JJEB CCOc1cc(C=Nn2c(CC)nc3ccccc3c2=O)ccc1OC(=O)c1cccc(C)c1 409122772 BLAONCNRDNGCTE-UHFFFAOYSA-N 455.514 4.767 30 40 JJEB COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O 409287105 YOGOHHVHHJMRHS-UHFFFAOYSA-N 490.859 4.968 30 40 JJEB CC(=O)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409290069 JVKDXKNTIUXYLR-UHFFFAOYSA-N 468.425 4.525 30 40 JJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OC)c1O 409313701 CYAYBXOJGGRSIA-UHFFFAOYSA-N 486.366 4.812 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409366450 RYGXZNKYGGGHHH-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(C(=O)O)cc2)cc1 797885 ADAXYTWPNZLNMB-DEOSSOPVSA-N 481.504 4.705 30 40 JJEB COc1ccc(/C(C)=N/N=C2/N=C(O)[C@H](CC(=O)Nc3ccccc3C(F)(F)F)S2)cc1 8385395 CZPJKVONQSUYAP-YTLAKBNPSA-N 464.469 4.895 30 40 JJEB O=C1c2ccccc2C(=O)c2c(NC(=O)C(F)(F)[C@@]3(F)OC(F)(F)C(F)(F)C3(F)F)cccc21 8386321 NYKVMWUWCMBWDX-LJQANCHMSA-N 497.269 4.595 30 40 JJEB COc1cc(/C=C2\CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC 8826767 OXIWSGTZUCVQPH-XOBNHNQQSA-N 454.519 4.958 30 40 JJEB biogenic Cc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(C)n1-c1ccccc1 8872290 AFLHTNGABOWNQT-ZXVVBBHZSA-N 458.614 4.706 30 40 JJEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9411322 FDRDEQXLMJQNBU-XMMPIXPASA-N 487.512 4.803 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)c(OC)c2OC)cc1 9420312 IVRYPUUHOLKLKJ-HJPURHCSSA-N 476.529 4.976 30 40 JJEB O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(O)nc(SCc3ccccc3)nc1N2 17189594 QMHGJKTYHRMCHF-LJQANCHMSA-N 460.515 4.947 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccc(F)cc2)cc1OC 22746229 ZHMWYHGUKLIZHR-QKKBWIMNSA-N 488.441 4.869 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C 24081275 ALMOQOKAZHKGFW-JOCHJYFZSA-N 456.970 4.577 30 40 JJEB Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC(=O)[C@@H]43)C2)cc1 25541882 IBHFZMCPHMBFDW-HAVFOXGOSA-N 458.620 4.860 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3ccccc3OC)c2c1 35164268 AZYYBBMSYXQJDO-NDEPHWFRSA-N 496.563 4.935 30 40 JJEB O=C(COc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc(OC(F)(F)C(F)F)cc1 59417116 KBVVEBRVDGOVGO-UHFFFAOYSA-N 456.270 4.868 30 40 JJEB O=c1c2c3c(sc2ncn1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)CCCC3 59433767 OPESNYGZBHGWSM-LGJNPRDNSA-N 460.515 4.706 30 40 JJEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 101049017 GZPJRECMHRFERI-OCSSWDANSA-N 488.592 4.766 30 40 JJEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc12 101061698 JKHJZDMVBKOOSH-UXHLAJHPSA-N 471.609 4.815 30 40 JJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 101294060 GGXBMUPDIYPJAT-HOGKFDNTSA-N 476.554 4.960 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Br)cc2)cc1 169690766 JKILTKOIBGOAGQ-OOMJHRBKSA-N 465.347 4.559 30 40 JJEB COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1Oc1nc(Cl)ncc1F 409005620 FPPHPAUFBTUCKL-YVLHZVERSA-N 456.886 4.962 30 40 JJEB C[C@H](Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1)C(=O)O 409282454 OPKSTDMIMYZPLS-HNNXBMFYSA-N 481.430 4.816 30 40 JJEB O=C(O)COc1ccc2ccccc2c1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409282809 OALGVEOKUGRZDU-UHFFFAOYSA-N 455.514 4.943 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409345755 NNXTVKNIILYOME-HSZRJFAPSA-N 477.634 4.939 30 40 JJEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409405418 UOWXTLGBUMZOTO-INIZCTEOSA-N 461.905 4.539 30 40 JJEB C=CCOc1ccc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1OCC 1531269251 UMLDOKQPNHPIJB-MFKUBSTISA-N 470.367 4.957 30 40 JJEB CCO/C(C)=N/n1c2nc3ccccc3nc2c2c(=O)n(Cc3ccccc3Cl)c(C)nc21 2253253 XCXHHWVEJQBGDH-WKULSOCRSA-N 460.925 4.523 30 40 JJEB CCOC(=O)c1c(NC(=O)CSc2nc3ccc(OC)cc3cc2C#N)sc(C(C)=O)c1C 6089448 ICDZHCFQKCXTKT-UHFFFAOYSA-N 483.571 4.595 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1C 8981144 JAHUTPFOPLOQBB-DEOSSOPVSA-N 450.579 4.704 30 40 JJEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1 9424792 BNJPJAGVIDCKNB-RUZDIDTESA-N 471.509 4.635 30 40 JJEB C=CCn1c(SCC(=O)Nc2scc(C3CC3)c2C(=O)OCC)nnc1-c1ccoc1C 13138850 NAHQRBWZXWCYJX-UHFFFAOYSA-N 472.592 4.879 30 40 JJEB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 14831373 PIGIFJBZHKAYDW-UHFFFAOYSA-N 498.420 4.903 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OCC 16752122 IVOVMYQLMKZOKM-RUZDIDTESA-N 476.573 4.562 30 40 JJEB CC(=O)c1ccc(NC(=O)CSc2nc3c(c(-c4ccccc4)c2C#N)CN(C)CC3)cc1 19889350 KWUFBAPVKNUCKK-UHFFFAOYSA-N 456.571 4.542 30 40 JJEB COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1Br 22573176 NRXLWXASDVLUOL-JTQLQIEISA-N 464.410 4.642 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 35147513 OZDZICVOARSEIM-RUZDIDTESA-N 497.507 4.906 30 40 JJEB O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1Cl 59475034 XNRNRUAFLUDSNN-YDZHTSKRSA-N 479.372 4.513 30 40 JJEB CCSc1nnc(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)s1 68573770 SQUABYVXSXKZRH-LURJTMIESA-N 473.289 4.624 30 40 JJEB C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21 96114825 KLNTXPZBUGKKNI-QGZVFWFLSA-N 486.476 4.973 30 40 JJEB biogenic CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 100494713 QBNIPPBMVRYANI-JOCHJYFZSA-N 454.523 4.780 30 40 JJEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102694615 NDSWJSBTYQUDKY-NHFXJNLRSA-N 475.482 4.986 30 40 JJEB O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1 226661982 OWAYPNQIKOPQFI-TYEQLFOASA-N 467.352 4.959 30 40 JJEB O=C1NC(=Nc2ccccc2I)S/C1=C/c1ccc(Br)cc1 408748947 JJTVFLWRHPMQPY-NTEUORMPSA-N 485.144 4.945 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2cccc(C(=O)O)c2)c1C 408797856 UCAQPLSRNXHZLX-HSZRJFAPSA-N 468.509 4.534 30 40 JJEB COCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 409124107 GUOFIRFOZBRQLG-YBFXNURJSA-N 473.348 4.582 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409364830 MRGHBEDPWXLPDQ-JOCHJYFZSA-N 481.597 4.770 30 40 JJEB CC(=O)Oc1ccc(Br)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409404861 RECZTEIBOIKAPI-UHFFFAOYSA-N 462.303 4.634 30 40 JJEB CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)Nc1ccccc1)/C(=N/N=C/c1ccc([N+](=O)[O-])cc1)C2 1020193 ARXHPADNWROMPT-ILJHNTNWSA-N 454.552 4.638 30 40 JJEB CCOC(=O)C1=NN(c2cccc([N+](=O)[O-])c2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 1898468 QURRFWCDPULIEP-QFIPXVFZSA-N 484.559 4.710 30 40 JJEB C[C@H]1CCc2c(sc(NC(=O)CSc3nnc([C@@H](C)N(C)C)n3-c3ccc(F)cc3)c2C#N)C1 8897083 ZJJCAQXYMGZMKK-LSDHHAIUSA-N 498.653 4.818 30 40 JJEB C/C(=N/OCc1nc2c3c(C)c(C)n(-c4cccnc4)c3ncn2n1)c1ccc(Br)cc1 9410682 JBXPVYQQMLXZRH-FDVSRXAVSA-N 490.365 4.783 30 40 JJEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 9424308 MNWLMEHHJYFGNX-VWLOTQADSA-N 455.510 4.587 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1cccc(OC)c1 9480174 RIMGRPODQFOMSB-UHFFFAOYSA-N 495.349 4.911 30 40 JJEB CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)N[C@](C)(C#N)C(C)C 9612790 TZIJOUBPBZVHCM-HSZRJFAPSA-N 461.607 4.723 30 40 JJEB C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nc2scc(-c3cccs3)c2c1=O 9633516 ZZKIRZNHZSEXAH-UHFFFAOYSA-N 478.624 4.981 30 40 JJEB COc1cc(-c2nn(CCC#N)cc2/C=C2\C(=O)N(C)c3ccccc32)ccc1OC(F)F 13068807 WRXCRCSOXOHFOU-PDGQHHTCSA-N 450.445 4.591 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OC)c(OCC)c1 16688307 JRKPAHKKOQRUNX-HXUWFJFHSA-N 453.922 4.879 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2 19830823 QTTISCKOEKCILQ-QMHKHESXSA-N 451.906 4.603 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 19938313 VUXHPRSPHSKLAF-RUZDIDTESA-N 476.617 4.997 30 40 JJEB C=CCn1nnnc1NCc1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1 22110835 CYYVIHBHPUOSJV-UHFFFAOYSA-N 478.778 4.865 30 40 JJEB COc1cc(-c2nn(CCC#N)cc2/C=C2/C(=O)N(C)c3ccccc32)ccc1OC(F)F 33039527 WRXCRCSOXOHFOU-LDADJPATSA-N 450.445 4.591 30 40 JJEB COc1cccc(C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N23)c1 33821828 CLMCMPHMONETGC-NXNJFABFSA-N 483.955 4.595 30 40 JJEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1Cl)c1cccs1 95115630 UPGMQAATHJHTFB-SFHVURJKSA-N 462.358 4.920 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)c1 102928416 YQBQHKLISLIULI-MOBKVPTQSA-N 456.970 4.502 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C 408792074 HJPYLFJJRCWDPB-QHCPKHFHSA-N 469.497 4.744 30 40 JJEB N#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccc(F)cc2)C1=O 409053191 MNYWNJQAMSWIPD-PDGQHHTCSA-N 477.311 4.606 30 40 JJEB O=C(O)COc1c(Cl)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br 409071503 PCMSFEFGBJMFNO-GEVRCRHISA-N 496.623 4.939 30 40 JJEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 409132143 LLXFTGPICWGRGQ-WQRHYEAKSA-N 453.863 4.909 30 40 JJEB Cc1cccc(NC(=O)COc2c(Br)cc(Br)cc2/C=N\O)c1C 409256915 OBZJMNUFWKYYFG-ZBKNUEDVSA-N 456.134 4.654 30 40 JJEB N#Cc1c(NC(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)sc2c1CCCC2 3246905 DIEMLHRHWZEHFV-AWEZNQCLSA-N 485.660 4.728 30 40 JJEB C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCCCCC)c(OC)c1 3636459 LBHVKKUKGJBGCX-JOCHJYFZSA-N 458.580 4.644 30 40 JJEB COc1ccc(CC/N=C(/Cc2ccccc2)NCCc2ccc(OC)c(OC)c2)cc1OC 8453899 QKWHCHSTNUSLMH-UHFFFAOYSA-N 462.590 4.737 30 40 JJEB biogenic CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 8903250 OIOITTWZRKTDAO-HSZRJFAPSA-N 479.964 4.994 30 40 JJEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9358647 CYTZCLARTNWOLR-QFIPXVFZSA-N 466.490 4.937 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 9424168 LDZLOKMZWXBYJM-RUZDIDTESA-N 471.509 4.635 30 40 JJEB C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl 13138089 UMCZSPSCKFPIKS-ZDUSSCGKSA-N 491.932 4.863 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC(C)C)cc1 20192784 OAVXZQTTYIHLLR-DEOSSOPVSA-N 468.569 4.923 30 40 JJEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 20533540 VURXWRXSKLJZQE-XMMPIXPASA-N 450.579 4.566 30 40 JJEB CCN1C(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)S/C1=N/S(=O)(=O)c1cccs1 100974486 BXRSCOMXGGRUMS-JTVPHCLZSA-N 473.645 4.584 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102537035 VLYSHEWAOMXZPC-NHFXJNLRSA-N 492.553 4.653 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2cccc(Cl)c2)nc1C 102804682 OCNHPHKMTKLBTC-GROYHEBESA-N 486.933 4.809 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1ccncc1 102931779 VFXDFKQTJSTLEM-ONQGDUAMSA-N 499.611 4.733 30 40 JJEB CC(C)(C)[N+]([O-])=C[C@@]1([C@@]2(C=[N+]([O-])C(C)(C)C)Cc3ccccc3C2=O)Cc2ccccc2C1=O 104272969 CUZYUYGTOWGSBY-HNRBIFIRSA-N 460.574 4.596 30 40 JJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 408911466 NLUSMSPMMGMOMO-RAWMCFOBSA-N 487.875 4.645 30 40 JJEB COc1cc(/C=N/n2cnnc2)ccc1OCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409008324 VXHWVNWGXFKTEK-IBBHUPRXSA-N 485.588 4.654 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccc(Br)cc1 409141349 JKRKLAKGPDHUFL-GDKYQPJLSA-N 495.373 4.568 30 40 JJEB N#CCCN(C(=O)C1CCC(C(=O)N(CCC#N)c2ccccc2F)CC1)c1ccccc1F 9580834 INFYAOZEALNISD-UHFFFAOYSA-N 464.516 4.965 30 40 JJEB COc1cc(C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] 10911909 HKIHZHYAUJSKSD-PSLXWICFSA-N 489.912 4.649 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCCCC3 13134162 UYJHMLUJRMUBIE-HNNXBMFYSA-N 497.642 4.803 30 40 JJEB CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2C2CC2)cc1 15306358 DDOVOXDVIYJQCG-YXKKDJNZSA-N 471.966 4.639 30 40 JJEB COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)Cc4cccc5ccccc45)CC3)o2)c1 15840308 SLRYCOSEHGVJRS-OUKQBFOZSA-N 478.552 4.770 30 40 JJEB O=C(/C(=C\Nc1cc(Cl)ccc1C(=O)O)c1nnnn1-c1ccccc1)c1cc(F)cc(F)c1 16523748 XQTSWZYREBCQJC-XDHOZWIPSA-N 481.846 4.628 30 40 JJEB COc1cccc([C@H]2C(C(=O)Cc3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1 35164263 XPTOEKHTHGSVJL-NDEPHWFRSA-N 496.563 4.935 30 40 JJEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)ccc1O 44858737 XGFPDTPZWIZOAQ-DEOSSOPVSA-N 472.545 4.816 30 40 JJEB CC[C@H](C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 49625223 FWWGAEHCRFPKBR-UTEMQFSSSA-N 469.589 4.619 30 40 JJEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 59139854 HVHXEPQLPOVTJD-UHFFFAOYSA-N 475.397 4.900 30 40 JJEB COc1ccc([C@H]2CC(c3ccccc3)=NN2c2[nH]c(=O)sc2C=C2C=CC(=O)C=C2)cc1 59690648 RQEOPYMHVSSTHI-HSZRJFAPSA-N 455.539 4.879 30 40 JJEB C=CCN1N=C(SCC(=O)Nc2ccc(Br)cc2)N=C(Oc2ccccc2)[C@@H]1C 62750983 SKQPSVMMYGNQCM-HNNXBMFYSA-N 473.396 4.759 30 40 JJEB CN1/C(=C\C(=O)COC(=O)c2ccc(NC(=O)c3ccco3)s2)C(C)(C)c2ccccc21 102831454 ROBRMLKTBJCNEX-MOSHPQCFSA-N 450.516 4.631 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Br 408791879 DQSOKKWHBNFAIK-FQEVSTJZSA-N 466.331 4.755 30 40 JJEB C#CCOc1cc(Br)c(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1OC 408901947 JGHVGSZXPXTRLA-WOJGMQOQSA-N 460.374 4.876 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(OCc2ccccc2C#N)c(Cl)c1 409131789 YWUGSWBUYLWCAB-HXUWFJFHSA-N 499.350 4.908 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCCC2)o1 409310513 AOZVVYXDTIJDGV-UHFFFAOYSA-N 457.372 4.967 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409345757 NNXTVKNIILYOME-QHCPKHFHSA-N 477.634 4.939 30 40 JJEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)OC 1531382885 RIEVMWHDIJWLLV-UNIYSIPVSA-N 497.551 4.623 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 1481272 RONBJCWGBMETCC-IBGZPJMESA-N 496.516 4.559 30 40 JJEB N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1ccc(F)cc1 3343122 JDIROJRGJVMYBM-UHFFFAOYSA-N 458.518 4.564 30 40 JJEB CCOC(=O)COc1ccc(/C=C2\SC(Nc3ccc(OCC)cc3)=C(C(=O)OCC)C2=O)cc1 8438469 SICCHHJZIYCKRO-QNGOZBTKSA-N 497.569 4.571 30 40 JJEB COc1ccc(N2C(=O)C(=O)/C(=C(O)/C=C/c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 9271598 HWEPOBKRNFSPRI-SCFWWDNOSA-N 456.454 4.786 30 40 JJEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 9361125 JUPNVIWQWJEGIX-NPJIAGGLSA-N 464.606 4.657 30 40 JJEB COc1cc(C(=O)Oc2ccccc2/C=N/c2ccc(N3CCOCC3)cc2)cc(OC)c1OC 9635913 IVQGGEJOPWLNNG-MTDXEUNCSA-N 476.529 4.519 30 40 JJEB C[C@H]1CCc2c(sc(NC(=O)CC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c2C#N)C1 12883460 TZVVGWSHYJHRFQ-BETUJISGSA-N 452.605 4.770 30 40 JJEB C=CCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1[C@@H]1COc2ccccc2O1 13128381 IWZVFRFGBZYTAB-DEOSSOPVSA-N 490.629 4.550 30 40 JJEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)s1 13691032 MYCSAWNRBZRQTH-SFHVURJKSA-N 484.375 4.696 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1OC(C)C 14943488 FGGYJJIADFVKEI-YCASGBEESA-N 450.535 4.713 30 40 JJEB CCOc1ccccc1N/C=C1/C(=O)c2sccc2N(Cc2ccc(F)cc2)S1(=O)=O 20575832 QXNNUEFCFMWCOI-MOSHPQCFSA-N 458.536 4.772 30 40 JJEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@H](C)C3)C2=O)c(OC)c1OC 20610683 VPQPGJTXWKINJI-DBYZZWJSSA-N 453.535 4.512 30 40 JJEB biogenic C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)OCC)cc3)N=C2C(F)(F)F)cc1OC 27840454 UECXZBGXTQTSAI-AQTBWJFISA-N 474.435 4.785 30 40 JJEB CCOc1c(I)cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc1OC 59105735 VIQIWEQBIBSEQM-YBEGLDIGSA-N 498.317 4.729 30 40 JJEB CCC(CC)C(=O)Nc1cc(C(=O)C2=Cc3c(cc4c(c3OC)OCO4)CCN2C)ccc1C 79188644 KOKALZWPGQPMPW-UHFFFAOYSA-N 464.562 4.819 30 40 JJEB biogenic Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)ccc1OCC(C)C 102175307 ZDJXQCCRZACXEA-SBXHHDGASA-N 468.569 4.542 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OCc1cccc2ccccc12 103991461 XVUJRUXYABJZNV-XVIFVRJRSA-N 466.537 4.959 30 40 JJEB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2cccc(C(F)(F)F)c2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 106340728 COVIEYRRXPUUBC-NJDAHSKKSA-N 498.457 4.703 30 40 JJEB C=CCSc1nnc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)s1 223359067 RHLIHGJXDQASCR-UHFFFAOYSA-N 495.051 4.612 30 40 JJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3CCC(C(=O)O)(c4ccccc4)CC3)c2C#N)C1 408549353 YALPEUQGEPINQK-IBGZPJMESA-N 479.646 4.828 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 408624346 HBCNWHJGQKENAD-UHFFFAOYSA-N 450.560 4.702 30 40 JJEB CCOC(=O)c1ccc(-c2ccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)o2)cc1 409307160 RJSGKXUDEUVEDL-UHFFFAOYSA-N 480.318 4.786 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1 409357808 KCMJRYMORINGNB-CQSZACIVSA-N 490.416 4.993 30 40 JJEB O=C(Oc1ccc(/C=N/c2ccc(N3CCNCC3)cc2)cc1)c1ccc(Br)cc1 973753 YGOWHRKLIUHDHZ-WPWMEQJKSA-N 464.363 4.829 30 40 JJEB CC/N=C1/S[C@H](CC(=O)Nc2ccc(Br)cc2)C(=O)N1C1CCCCCC1 1000773 MLGDYFLSVMZBKU-MBOBHEEDSA-N 452.418 4.820 30 40 JJEB Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc23)c1 2415401 LCBOPSVFGBDMLC-CCVNUDIWSA-N 479.500 4.826 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3656158 OORSRUBFJZQKKT-RUZDIDTESA-N 485.467 4.971 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 9273442 HYAGZLUQSRGZFQ-XMMPIXPASA-N 458.514 4.658 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 9292596 XCFITRNXDWEDBL-QYBDOPJKSA-N 484.552 4.972 30 40 JJEB COc1ccc(NC(=O)CSc2nc3c(c(-c4cccnc4)c2C#N)CCCC3)cc1OC 9379739 CUVZGOVMCJKJGA-UHFFFAOYSA-N 460.559 4.642 30 40 JJEB C=CCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 9588647 IKONRQDPEUSOSW-BTYIYWSLSA-N 465.644 4.881 30 40 JJEB CCCCNC(=O)NS(=O)(=O)c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1 9635676 MPRQBWFCSXSBPY-OVVQPSECSA-N 465.575 4.804 30 40 JJEB COc1cccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)c1 9659921 BZEPKMQWQYCECC-NFFVHWSESA-N 498.524 4.946 30 40 JJEB C=C(C)COc1cc2oc(=O)c(CC(=O)Nc3cc(OC)c(OC)c(OC)c3)c(C)c2cc1Cl 13624115 XINYBOVVFOUOOD-UHFFFAOYSA-N 487.936 4.917 30 40 JJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)Oc1ccccc1 13849963 DAGIAOWYWDJDPM-OAHLLOKOSA-N 467.620 4.981 30 40 JJEB CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1OCC 59484740 AUOQJUYCLHNOSJ-ZVHZXABRSA-N 458.356 4.795 30 40 JJEB O=[N+]([O-])c1cc(/C=N/Nc2nc3ccccc3s2)ccc1N1CCN(c2ccccc2)CC1 59488804 QKNOEBLWERCUEM-KOEQRZSOSA-N 458.547 4.977 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1Cl 100316605 ILCKHYCTXISIRM-WYZHQZIYSA-N 461.326 4.937 30 40 JJEB O=C(/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21)C12CCC(CC1)C2 102659525 UUYGCWNFFQHZOR-LYBHJNIJSA-N 457.315 4.600 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccs3)cc2)c1 102727616 ZWLWLMSFLSNRHS-NXLSWJSLSA-N 476.598 4.619 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 102879042 LOOVXXGSJPGNCJ-YDJIHCHBSA-N 479.514 4.693 30 40 JJEB CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1C(=O)O 409217055 NOXXGJXRTBLDQE-UHFFFAOYSA-N 495.572 4.554 30 40 JJEB COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2cccc([N+](=O)[O-])c2O)ccc1O 409333435 PGBDHEXNVHKWPN-AUEPDCJTSA-N 483.278 4.842 30 40 JJEB N#Cc1cccc(NC(=O)c2cccc(NC(=O)N[C@H](CN3CCCC3)c3ccccc3)c2)c1 511505123 MIBCEKUQTYPKKY-RUZDIDTESA-N 453.546 4.769 30 40 JJEB CCCCCCCNC(=O)c1c(N)n(-c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc12 2265591 ZXMMMMKHDLVWGH-UHFFFAOYSA-N 459.550 4.643 30 40 JJEB Cc1cc(C2=NN/C(=N/c3c(C)n(C)n(-c4ccccc4)c3=O)SC2)c(C)n1-c1ccc(F)cc1 8747244 QUTBFMMSZXUUGS-UHFFFAOYSA-N 488.592 4.759 30 40 JJEB O=C1/C(=N\S(=O)(=O)c2cccs2)C(N2CCC(Cc3ccccc3)CC2)=C(O)c2ccccc21 9403416 OBPIWBVWUMBQCE-VYIQYICTSA-N 492.622 4.956 30 40 JJEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1cc2ccccc2o1 12584752 JKTKLCZAIZPFSQ-BUVRLJJBSA-N 480.502 4.987 30 40 JJEB Cc1nn(-c2ccc(C(=O)OCC(=O)N(CCC#N)c3cccc(Cl)c3)cc2)c(C)c1Cl 12978576 LNBXRFFOAXDLSJ-UHFFFAOYSA-N 471.344 4.900 30 40 JJEB C[C@H](Oc1ccc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)NC2=O)cc1)C(=O)O 15229913 XOEISGJBBXYOIW-SYEOYNTFSA-N 481.755 4.846 30 40 JJEB C=CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1OC 59136150 NSWJESKQLGINPS-UKTHLTGXSA-N 491.338 4.833 30 40 JJEB N#C[C@]1(C(N)=O)[C@H](c2ccc(F)cc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]21 103027580 FZEQXOVUSCGIDA-ANNHOSHMSA-N 471.919 4.725 30 40 JJEB CO[C@H]1C[C@H]2/C=C(C)\C=C/C=C/C(=O)N[C@@H](c3ccccc3)C/C=C/CC[C@@H](O)CC(=O)C2=C1O 104223300 PLQKHNPZPRTISL-FNYDTBJCSA-N 477.601 4.810 30 40 JJEB COc1ccc(OCc2nc(SCc3ccc(Br)cc3)nc(N)c2C#N)cc1 223695557 UDRZNHURLOIDIP-UHFFFAOYSA-N 457.353 4.573 30 40 JJEB C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1OCC 408572433 RDUCJZYMZGBDRX-HSZRJFAPSA-N 466.563 4.713 30 40 JJEB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OCC)c2)C1=O 409016664 VICVOWHRBLUOJR-QPNANDPSSA-N 480.542 4.524 30 40 JJEB COc1cc(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1O 409307136 SXVOGXSSQBVAAC-UHFFFAOYSA-N 495.171 4.641 30 40 JJEB COc1cc(Cl)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1O 1531146972 JDSVUIXSLWPKTF-RMORIDSASA-N 464.747 4.706 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc2c(cc1Cl)OCO2 1531225008 HSXBJGMITNCZLA-AQHIEDMUSA-N 462.731 4.721 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OC 1531303824 RZLVHTMWPFLZQP-FOKLQQMPSA-N 493.745 4.954 30 40 JJEB Cc1ccc(S(=O)(=O)N(Cc2ccc(C#N)cc2)C(=O)O[C@@H]2C[C@@]3(C(C)C)CC[C@]2(C)O3)cc1 4110259 OEBKVFZEJDXYAO-DMTNHVFBSA-N 482.602 4.930 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(OC)c1 4787950 CGFOBBSKFYKKAR-XTZPKPCCSA-N 481.589 4.574 30 40 JJEB COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2c(C)[nH]c3ccccc23)cc1 8670835 VEZYXSZHBCPZGV-ZVHZXABRSA-N 479.518 4.640 30 40 JJEB Cc1occc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)n1-c1ccccc1 9056145 HMYZIPWXIGBTFM-UHFFFAOYSA-N 461.572 4.988 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 10075300 XPNKFNPKQXFJTQ-NTKDMRAZSA-N 482.536 4.963 30 40 JJEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4OC2)C3=O)cc1OC 11865108 XSAZSRCVHMPXCO-ROTLSHHCSA-N 456.450 4.858 30 40 JJEB biogenic CCOC(=O)N1CCc2c(c(-c3cc(OC)cc(OC)c3)n3c(nc4ccccc43)c2C#N)C1 12529709 FOVWUOATPFDDNQ-UHFFFAOYSA-N 456.502 4.558 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC 16733793 MDQXMNFTKWAQPN-NRFANRHFSA-N 498.329 4.838 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)C)cc1 20171981 OFLQKZZYFRHFNI-XMMPIXPASA-N 450.579 4.739 30 40 JJEB CCCCOc1ccc(C(=O)N2CCN(c3nc(CC(C)C)c4c(c3C#N)CCC4)CC2)cc1 20188387 IZDSIJODBRFLKG-UHFFFAOYSA-N 460.622 4.782 30 40 JJEB N#Cc1cccnc1N1CCN(C(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1 23989350 QIRVGIKHPDMLPC-UHFFFAOYSA-N 459.962 4.846 30 40 JJEB O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2ccco2)/C1=C(\O)c1ccco1 102885787 KHGQLSKSOYTCPG-HVESIFNPSA-N 465.512 4.643 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C 103143802 QDWBEHMCRNSBJO-ZHHPLPSFSA-N 482.533 4.540 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1 226661967 OWAYPNQIKOPQFI-XFFZVVHQSA-N 467.352 4.959 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12)[C@@H]1C[C@H]31 226662267 JYERSMPVHFFJDZ-BKKFFLHBSA-N 455.945 4.730 30 40 JJEB CCOc1cc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)ccc1OC 408753882 RJBHGLIMEMWGPG-GZTJUZNOSA-N 480.327 4.590 30 40 JJEB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(Br)cc3F)o2)cc1C 408783836 NOMCUIAEGPVLCR-OPEKNORGSA-N 472.314 4.804 30 40 JJEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)ccc1OCC(N)=O 408914060 SGVLNGBCCARJEU-BEJYLZJOSA-N 487.581 4.985 30 40 JJEB C=CCOc1cc(N(C)C)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409287081 YFWUUYKZNXRXJN-UHFFFAOYSA-N 469.383 4.795 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccc(C)cc1 409358009 SRWGYGPSBYCRKB-UHFFFAOYSA-N 490.370 4.775 30 40 JJEB COCCN1C(=O)/C(=C\c2ccc(N(C)C)c(Br)c2)S/C1=N\c1ccccc1 2246722 NKZMHCVZKJCGNG-ZIGJTDFESA-N 460.397 4.766 30 40 JJEB Cc1ccc(NC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)cc1C 2320463 MSPIXVCUKHJRFX-DEOSSOPVSA-N 494.574 4.958 30 40 JJEB C=CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 6147625 IXFFLEXJVGSFJU-ZEYSCXRRSA-N 478.020 4.557 30 40 JJEB C=C(C)Cc1c(O[C@H](C)C(=O)OC)ccc2c1c1ccnc3c4ccc(OC)c(OC)c4c(=O)n2c13 8792489 CUGPJFMUNFURLR-OAHLLOKOSA-N 486.524 4.668 30 40 JJEB biogenic C=CCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 8818330 XOMMLGWQHZOHME-UHFFFAOYSA-N 485.600 4.814 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1 8845711 RKQMRZCCVZLPRA-PEBXRYMYSA-N 491.569 4.742 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1OC 8926806 PHYTYHBQDRZQPM-XMMPIXPASA-N 461.489 4.664 30 40 JJEB O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 8988193 MPCPSNLBVZTEIK-HXUWFJFHSA-N 472.335 4.672 30 40 JJEB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C#N)CCCCC4)C2=O)cc1 13041778 SGUZHAHDYGKULE-SANMLTNESA-N 478.618 4.592 30 40 JJEB C=CCN1C(=O)[C@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)NC1CCCCC1 13635396 CYDZRCWXDAYNOD-NDEPHWFRSA-N 454.574 4.845 30 40 JJEB C#CCn1cnc(-c2ccccc2)c1NC(=O)c1ccc(N2C[C@@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1 72313386 PTEIFSGWTSVUFH-OALUTQOASA-N 457.534 4.826 30 40 JJEB COc1ccc(NC(NC(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 95537672 YUJTUOSUPUZNCM-UHFFFAOYSA-N 466.222 4.785 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 102493994 OIICJZKHDXMTMC-BFLOGMOSSA-N 468.553 4.698 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102564550 DJUBDMOXPJPVIA-XCSSDTEYSA-N 469.537 4.683 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)s1 223386852 GWIBOMUJCKFNHV-UHFFFAOYSA-N 488.660 4.652 30 40 JJEB C#CCOC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1 226334502 AIXKCUFWDQOQAG-UXBLZVDNSA-N 450.126 4.980 30 40 JJEB C=CCOC(=O)/C=C/c1cc(I)c(OCc2ccccc2)c(OC)c1 226335091 CAARMHTZDSTNDV-MDZDMXLPSA-N 450.272 4.621 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(OC)c2)SC1=S 408578610 ZGTJHSWOVFWNTA-UNOMPAQXSA-N 474.991 4.753 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)O 409021102 XYDXKVGFCAYLHZ-BXQYWKRASA-N 491.363 4.543 30 40 JJEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)O)c(Cl)c1 409070692 LRMYMMVUBQNCTM-UHFFFAOYSA-N 457.954 4.777 30 40 JJEB C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Br)C2=O)cc1 2421538 MUTHUYKLSMNVFT-ATVHPVEESA-N 475.389 4.560 30 40 JJEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 3098482 KKUYTYAYAYENLY-HSZRJFAPSA-N 496.357 4.889 30 40 JJEB CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C)o2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 8846402 ZJFYJJTZRREDJL-XVTZWQNCSA-N 453.560 4.733 30 40 JJEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccc(C)cc3)oc12 8899025 MGVPZJBKWVGBFZ-QHCPKHFHSA-N 454.482 4.923 30 40 JJEB C[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9726743 DGFWQUDLQJBUMU-CQSZACIVSA-N 464.620 4.996 30 40 JJEB COc1ccccc1-c1nnc(SCC(=O)N(CCC#N)c2ccccc2)n1-c1ccccc1 9984163 HGFJGWFUBKGZAL-UHFFFAOYSA-N 469.570 4.982 30 40 JJEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(OCC)cc1 14117908 QKCKJMMCSUSWJW-UHFFFAOYSA-N 452.580 4.789 30 40 JJEB Cc1cc(C)cc(-n2c(SCC(=O)N(CCC#N)Cc3ccco3)nc3ccccc3c2=O)c1 14247923 JTHYPYRGXGULOO-UHFFFAOYSA-N 472.570 4.630 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc(OCC)c2)cc1 16734459 DSVFTLLJUCRNEN-RUZDIDTESA-N 478.589 4.570 30 40 JJEB Cc1ccc2nc(-c3ccc(N4/C(=N/C(=O)C(C)C)S[C@H]5CS(=O)(=O)C[C@@H]54)cc3)sc2c1 16741139 YLESYRQBPGFMOP-PFKXHYLTSA-N 485.656 4.529 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3cccc(O)c3)c2c1 35164348 MTQQGMLDNTXUNC-HHHXNRCGSA-N 482.536 4.632 30 40 JJEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)c2C#N)C1 36740723 BWAWXJJYKPCWQC-MRDQGFSESA-N 478.618 4.567 30 40 JJEB C=CCOc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)c1 64986210 JMQAHSVTOJNINL-XMMPIXPASA-N 498.988 4.808 30 40 JJEB O=C1/C(=N/Nc2ccc([N+](=O)[O-])cc2Br)C(c2ccccc2)=NN1c1ccccc1 100005849 ORQUYPBEIBAQPB-HIXSDJFHSA-N 464.279 4.576 30 40 JJEB CCN1C(=O)/C(=C/c2cc(Br)ccc2OC)S/C1=N/c1ccc(C(=O)O)cc1 100309304 GCSLXHKVJFDSBD-XAEZOWLJSA-N 461.337 4.780 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 102555614 IEUPNFNVKXWNRZ-NPJIAGGLSA-N 488.540 4.508 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Cl)c1 102640701 KMUKALLHNORLQF-WZLGSTDNSA-N 483.008 4.817 30 40 JJEB Cc1c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c2ccccc2n1Cc1ccc(F)cc1 408588140 IBDGBBZQLPUDHX-XGDVYWFQSA-N 453.517 4.524 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)S2)cc1 408887877 UNGFLZVZKWAZQK-NDENLUEZSA-N 451.460 4.764 30 40 JJEB C=CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2ccc(OCCC)cc2)C1=O 408898369 LSXAPALUXPIAQQ-QJOMJCCJSA-N 456.498 4.860 30 40 JJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)S2)cc1 408949786 CFCFTYRGEYGBJC-CXUHLZMHSA-N 467.330 4.747 30 40 JJEB C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@H]3C)c3c(CC)cccc23)C1=O 409124889 BRRZQMPKZQVMSQ-RHTHQAGFSA-N 451.592 4.827 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C(=O)O)o1 409301311 ARFPFCFYVRFGMT-UHFFFAOYSA-N 466.291 4.562 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc3c(c2)OCO3)c1 409303691 HSHZOJOEYQJXCX-UHFFFAOYSA-N 492.329 4.657 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@H](C)C(=O)O)c2ccccc12 409313141 HQBGLCVTHBUVCS-OAHLLOKOSA-N 495.377 4.902 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1O 409316845 MSBFVMAZWNUBLZ-LLVKDONJSA-N 464.747 4.922 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccc(F)cc1 1531245227 ZVYQHKWSBZDYDB-AFUMVMLFSA-N 453.315 4.924 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OC 1531297639 MNWJCANSARIXCZ-FIKYGGOLSA-N 457.372 4.629 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(=O)OCC)c2ccccc12 1531317394 HXVQDZQJZJPJBB-LGJNPRDNSA-N 495.377 4.512 30 40 JJEB CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2I)C2=C(CC(C)(C)CC2=O)N1 820494 JZCJDCZBPVLXHO-LJQANCHMSA-N 479.358 4.847 30 40 JJEB C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 1825788 MZAYMHMGOUESCQ-FQYQUSJJSA-N 481.633 4.642 30 40 JJEB biogenic O=C1N/C(=N\N=C\c2ccc(OC(F)F)cc2)S[C@@H]1Cc1ccc(SC(F)F)cc1 9086891 ZLIHGVADYBTGQH-BYXSLANXSA-N 457.474 4.767 30 40 JJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9301871 NMDPCKWGVVTQBD-IUKMQXEJSA-N 462.590 4.713 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9461232 XKFBJGBYHOUGTR-QHCPKHFHSA-N 462.502 4.872 30 40 JJEB C=CCn1c(SCC(=O)c2ccc(Br)s2)nnc1-c1ccccc1OC 9671045 OJDLVSDIHUSBDM-UHFFFAOYSA-N 450.383 4.939 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1coc2ccc(C)cc2c1=O 13568471 HOGFEANMMSUEHL-PPHZAIPVSA-N 498.579 4.702 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(Br)s2)cc1OC 18198526 FAQROQZLMLRWPE-MPBGBICISA-N 487.379 4.535 30 40 JJEB CCOc1ccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc32)cc1 32984510 UGFVHDDSVLMFIE-UHFFFAOYSA-N 483.517 4.891 30 40 JJEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1Cc1cccnc1 102896813 BRNBPGGKUWMNOT-IUKMQXEJSA-N 472.541 4.747 30 40 JJEB C=CCOc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCC 408938578 LBKYBBZBGNKNDI-JAIQZWGSSA-N 465.260 4.675 30 40 JJEB C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(OCC)c1OCC 409068680 HNYZOIHCGHIPOU-UHFFFAOYSA-N 479.573 4.711 30 40 JJEB C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C)C1=O 409134390 OKQOXIKWVPPXKX-HMAPJEAMSA-N 464.547 4.662 30 40 JJEB C#CCOc1c(Cl)cc(C[C@@H]2SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OC 409146733 SXQLEJRSPZFOIC-SFHVURJKSA-N 450.343 4.821 30 40 JJEB O=C1CSC(=S)N1/N=C\c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 409328659 ZNSAAWUNSKUKTF-ZBKNUEDVSA-N 455.786 4.876 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccnc2)cc1 1411059 UMUBJONNXGCTOI-VWLOTQADSA-N 467.525 4.783 30 40 JJEB CCOC(=O)C1=C(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)S[C@H]2CCCC[C@@H]12 3049813 QBNLIJGSCPBYPA-GAZDNGNESA-N 455.330 4.562 30 40 JJEB CN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccco2)cc1 8997087 OPLALSKPOIOYGG-OAQYLSRUSA-N 455.518 4.618 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)nc1C 9046120 PIXGXSUCEHBVSY-QGZVFWFLSA-N 468.918 4.674 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 9135551 ZIRGKEDVWZGMJE-AYWGPLOBSA-N 486.634 4.699 30 40 JJEB CCN1CCN(c2ccc(/N=C/c3cc(Br)c(O)c(Br)c3)cc2)CC1 9934836 XDPWOQSFSUSBBG-LPYMAVHISA-N 467.205 4.810 30 40 JJEB Cc1ccccc1/N=C1\N=C(S)N(c2c(C)n(C)n(-c3ccccc3)c2=O)[C@]12CCOC(C)(C)C2 13748406 YYXBURMPWJFCOX-MHZLTWQESA-N 489.645 4.957 30 40 JJEB COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)Cc3cccc4ccccc34)CC2)o1 15840302 JOAOKDXPSFXLPW-BUHFOSPRSA-N 478.552 4.770 30 40 JJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 20219463 QPGIEPUCDAUBDM-VWLOTQADSA-N 480.605 4.791 30 40 JJEB Cc1nc2c3ccccc3nc(SCC(=O)[C@H](C#N)c3nc(-c4ccccc4)cs3)n2n1 32777270 ALHUGWIWSSTOFZ-KRWDZBQOSA-N 456.556 4.678 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(Nc1ccccc1)c1nc(N)c(C#N)c(N)c1[C@@H]2c1ccccc1 85409520 LOACIXWVVUTLIF-OAQYLSRUSA-N 450.546 4.740 30 40 JJEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1 102401857 VWZGSJPVTCAJQH-MRJHHRETSA-N 462.527 4.664 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cc(OC)ccc2OC)cc1 102486105 HWLLAWFDHIYODX-MOBKVPTQSA-N 494.569 4.802 30 40 JJEB O=C(C[C@H]1S/C(=N/c2ccccc2)N(Cc2ccccn2)C1=O)Nc1cccc(Cl)c1 102487871 CZVQZVXLUOAFKN-NUIVBQGBSA-N 450.951 4.896 30 40 JJEB CC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C)cc3)N(Cc3ccccn3)C2=O)cc1 102961695 IBVISWFXMBSHKI-SSTAQYRCSA-N 472.570 4.753 30 40 JJEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C1\SC(=Nc2cc(C)c(Br)c(C)c2)NC1=O 408753171 DXTJJRJKXJDGMY-LVSMMTLPSA-N 483.391 4.839 30 40 JJEB COC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N/OC(=O)c1ccc(Cl)c(Cl)c1 1405891 VKUHSTJHNDANEH-AUEPDCJTSA-N 452.681 4.810 30 40 JJEB CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1ccccc1C(F)(F)F)C(F)(F)F 3103251 RYZWQFIBLCAFJI-KRWDZBQOSA-N 452.326 4.508 30 40 JJEB CCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1ccc(C(F)(F)F)cc1)C(F)(F)F 3103252 VSEADJKMLVOIJN-QGZVFWFLSA-N 452.326 4.508 30 40 JJEB C=CCn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2scc(-c3ccco3)c2c1=O 3370080 IMAILZDSTXMQRR-UHFFFAOYSA-N 476.583 4.943 30 40 JJEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)o1 8872017 YQASAUIGGXCBRM-YZSQISJMSA-N 490.568 4.775 30 40 JJEB C=CCn1c(SCC(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)nnc1-c1ccoc1C 9284572 QSRZJYUDXRZDDE-UHFFFAOYSA-N 488.591 4.513 30 40 JJEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccccc2c(=O)n1[C@H](C)c1ccccc1 9586456 GLFKHICUNASDQQ-OAHLLOKOSA-N 490.610 4.990 30 40 JJEB NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)/C1=N/Nc1cccc(C(F)(F)F)c1 12496129 FNMFFYWUGYXYMZ-BRJLIKDPSA-N 450.635 4.753 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 15920323 GMJJNUUYQSUGDX-DEOSSOPVSA-N 472.497 4.599 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)cc1 20101214 KCYBVIPGIYRKRJ-NRFANRHFSA-N 463.873 4.830 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC(C)C)cc1 20219446 LJTXMUZCGFRPHN-RUZDIDTESA-N 480.605 4.793 30 40 JJEB CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)cc1 20292024 SPWZDSXZMGYUPI-AFMDSPMNSA-N 476.617 4.883 30 40 JJEB Cc1c(Br)c2ccccc2n1C/C(O)=N/S(=O)(=O)c1ccc(F)c2ncccc12 62640134 XQQBVYSFAOAZEI-UHFFFAOYSA-N 476.327 4.745 30 40 JJEB Cc1ccc(NC(=O)COc2cccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)c2)cc1C 409005987 GUDKBSVESZKLPE-IPPBACCNSA-N 486.597 4.853 30 40 JJEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 409107473 VXTYARVIHHSSDZ-WOJGMQOQSA-N 459.907 4.848 30 40 JJEB CCCCOc1ccccc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(CC)C1=O 409162820 IGFAEEXDCNQQSH-HURQXZJTSA-N 493.629 4.962 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)O)c2C)o1 409290450 SXWAYQKCADFMSG-UHFFFAOYSA-N 480.318 4.870 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 781340 JGMJONOJAJJJIT-UPCLLVRISA-N 453.560 4.690 30 40 JJEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccccc2)cc1 8914121 MKYDNTYRLMFLKT-HMHYKHAESA-N 489.553 4.554 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc(Br)cc1 8920460 XNKSKQJNCSOZCN-HOGKFDNTSA-N 497.389 4.959 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OC)c(C)c2OC)C1=O 13940625 DMQZCJAKBOGZQW-PDGQHHTCSA-N 487.961 4.527 30 40 JJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1Br 16789237 CUDLKYUEXWVGGK-UHFFFAOYSA-N 473.396 4.845 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2cccc(Cl)c2Cl)cc1OC 18199122 IHMUZTFLGFRJHK-QKVFXAPYSA-N 486.359 4.600 30 40 JJEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(-c2ccc(F)cc2)nc2ccccc12 35355278 TYMLSJYBGVNBDH-UHFFFAOYSA-N 488.544 4.764 30 40 JJEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1ccc(C(=O)O)c(Cl)c1 59302458 SIHCBRWUNPAUKI-LSHDLFTRSA-N 457.830 4.708 30 40 JJEB COc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)ccc1OS(=O)(=O)c1cc(C)ccc1C 97991723 APGBNLLXGBZKSB-PPDIBHTLSA-N 479.480 4.940 30 40 JJEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)ccc1OCC(N)=O 101486836 GPLHKBJPVNNTCM-BEJYLZJOSA-N 487.581 4.672 30 40 JJEB CCN(c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1 408700875 NKQFDBSSMYCXMD-UHFFFAOYSA-N 465.600 4.942 30 40 JJEB CCOc1cc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O 408702929 VUFMFKKGTJUNRQ-BVYAJCBJSA-N 465.546 4.584 30 40 JJEB Cc1ccc(C)c(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)c1 408991990 PONNQDOOORWLHU-UYRXBGFRSA-N 474.571 4.915 30 40 JJEB CCOc1c(Br)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Br 409082787 STNJZWUXFJBDGY-JYRVWZFOSA-N 451.114 4.955 30 40 JJEB CCOc1cc(Br)c(C[C@@H]2S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc1OC 409149837 SBBILTXWCLJWRF-KFGJJWJMSA-N 479.396 4.669 30 40 JJEB COc1cc(C)c(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1C(C)C 409167926 KIHRKVRREZMXCO-VEDQWSTJSA-N 493.629 4.833 30 40 JJEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409299176 YWUCRHDIVISOJT-MRXNPFEDSA-N 467.953 4.920 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1Cl 409319502 HGWVDAQGWWZEQZ-UHFFFAOYSA-N 464.747 4.664 30 40 JJEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1 625745 ULNFDEUIBFLFKB-MJGOQNOKSA-N 476.754 4.860 30 40 JJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 8440820 JGIPVBKTYNVJDE-GGAORHGYSA-N 453.510 4.762 30 40 JJEB COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)ccc1O 8715694 IJCFGLSBQJFUOK-NRFANRHFSA-N 458.495 4.793 30 40 JJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3ccc(OC)c(OC)c3)ccc2C1=O 8918010 QHLXFGZVRYORPO-ROTLSHHCSA-N 492.480 4.565 30 40 JJEB biogenic COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc(O)c1 9463484 ZVROZQQQHBJPBO-VWLOTQADSA-N 473.525 4.504 30 40 JJEB COc1ccc(-c2nc3n(n2)[C@H](c2ccc(OC)c(OC)c2)C2=C(CC(C)(C)CC2=O)N3)cc1OC 9731781 ADCOUAJZFPFULC-XMMPIXPASA-N 490.560 4.638 30 40 JJEB CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1OCC 12412151 KZIMRRVIFWXGSF-NFKSOIJDSA-N 450.535 4.715 30 40 JJEB COC(=O)/C(=N\Nc1ccccc1Cl)Sc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1 13143781 CPVQHCRYMVLZRE-PNDUQPBNSA-N 493.976 4.693 30 40 JJEB O=C(CSc1cc(Cl)ccc1Cl)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1 13147679 PGKCMZRNDKTUGC-UHFFFAOYSA-N 486.446 4.975 30 40 JJEB C/C(=N\Nc1ccccc1C(=O)O)c1cc(/C(C)=N/Nc2ccccc2C(=O)O)c(C)nc1C 15905920 YOZUTXURSNSBMT-ODBZBXGJSA-N 459.506 4.767 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2C(F)(F)F)cc1OC 18198482 MGNBNGPYYGNGGY-PEBXRYMYSA-N 470.451 4.730 30 40 JJEB CCN(c1ccc(NC(=O)COc2ccccc2C(=O)c2cc(C#N)c(=O)n(C3CC3)c2)cc1)C(C)C 32957756 IMDBTESRZPILQH-UHFFFAOYSA-N 498.583 4.538 30 40 JJEB COc1cc2cc(C#N)c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nc2cc1OC 35310883 YYMXPGAWPGMPON-UHFFFAOYSA-N 464.572 4.666 30 40 JJEB O=C1C(=O)N(c2cccc(Br)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(/O)c1ccccc1 101104132 DJCKFZMVARPDFG-LCPUNJGISA-N 479.286 4.984 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C2/C=C/C(=N\Nc3ccc([N+](=O)[O-])cn3)c3cc4ccccc4cc32)nc1 104364349 ZWVOHIFJWGIDRC-KKTFQPMKSA-N 480.444 4.648 30 40 JJEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)c2ccc(Br)cc2)C1=O 408535832 XCGLFRKNZSILKE-UNOMPAQXSA-N 458.333 4.933 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC)c(Br)c1 408888230 UCYOAMAFDBQZHI-HXUWFJFHSA-N 468.347 4.979 30 40 JJEB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccccc4C#N)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 409085118 YUDQOTODAZKQML-YQHHHJOQSA-N 488.543 4.999 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC 409140116 CWTXHPNGEMJWBJ-BOPFTXTBSA-N 463.342 4.967 30 40 JJEB COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(N)=O 409223337 GYRMJCLMCZHGCN-UHFFFAOYSA-N 487.980 4.613 30 40 JJEB CCCCCCCNC(=O)c1c(N)n(-c2ccc(F)c([N+](=O)[O-])c2)c2nc3ccccc3nc12 1876470 WZRWOSIJFQSHPT-UHFFFAOYSA-N 464.501 4.903 30 40 JJEB COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 6281027 ZPPWODGMARRKTD-SIBVEZHUSA-N 469.541 4.992 30 40 JJEB COc1ccc(Nc2nc(N/N=C(\C)c3ccc(N)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 8872709 LUWLHFAMFNRTBC-IBBHUPRXSA-N 485.508 4.694 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1 9242412 MOYMDLXDJIRFPM-IBGZPJMESA-N 453.292 4.837 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1OC 9375143 QKECUFQLTFHGGC-XRHLQHRESA-N 499.563 4.848 30 40 JJEB biogenic C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 14133361 BMVHVLRXORZDEA-UHFFFAOYSA-N 491.386 4.984 30 40 JJEB Cc1ccc(C)c(Nc2nc(N/N=C/c3ccc(Cl)cc3Cl)nc(N3CCOCC3)n2)c1 14919919 VEURXHFEVGGNCS-DHRITJCHSA-N 472.380 4.821 30 40 JJEB CCCCCCN1C(=O)[C@H](CC(=O)NCc2ccc(OC)cc2)S/C1=N\c1ccccc1 16638188 LPUPYPBAURZXGP-YMVPSHTBSA-N 453.608 4.914 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2)nc1C 16944291 FVOPKLRDHGJDOZ-SFHVURJKSA-N 466.490 4.550 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1F 20132546 PBVJIXLOBZWDFZ-HSZRJFAPSA-N 450.510 4.882 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1C 24080691 RPJPMZOMQGGYTE-DEOSSOPVSA-N 450.579 4.622 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1 102525816 MEMNWOWTJRCJCZ-ZHHPLPSFSA-N 479.964 4.837 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 102806082 IRMUPKQSZHRSNY-NPJIAGGLSA-N 488.540 4.510 30 40 JJEB N#C/N=C(\Nc1ccccc1Cl)S[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O 113482128 CXUGKMYRWGNTKJ-OAHLLOKOSA-N 453.738 4.961 30 40 JJEB C=CCSc1nnc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)s1 225529501 JOYPHLPSLURBFU-UHFFFAOYSA-N 495.051 4.612 30 40 JJEB Cc1cc(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)n1 408583474 UWAUOPYNTUGHSB-UHFFFAOYSA-N 470.023 4.757 30 40 JJEB CCN(CC)c1nc(N/N=C\c2c(O)ccc3ccccc23)nc(Nc2ccc([N+](=O)[O-])cc2)n1 408720974 CBAMALBNBZOJFK-MYYYXRDXSA-N 472.509 4.674 30 40 JJEB C=CCOc1cccc(/C=C2\C(=O)N(c3ccc(Br)cc3)C(C)=C2C(=O)OC)c1 408894543 RBWCAZKTDOFKTL-ZHZULCJRSA-N 454.320 4.891 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1OC 409227278 YVEQSJNXBQGCCW-UDWIEESQSA-N 488.359 4.942 30 40 JJEB COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C/c1cn(C)c2ccc(OC)cc12)C3=O 1081801670 JCGBEAWTVVOUAD-JGHSGIRGSA-N 482.492 4.999 30 40 JJEB Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1O 2409150 JTZOYAXZAQEHAJ-UVHMKAGCSA-N 456.893 4.660 30 40 JJEB C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1OCC 8845449 GOLAQTYORYVUOT-MHZLTWQESA-N 482.540 4.886 30 40 JJEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccccc2F)nc1C 9187638 VHXBVEWQFZZYGZ-LAJNKCICSA-N 492.528 4.900 30 40 JJEB COc1ccc(-n2c(C)c(C)c3c2ncn2nc(CO/N=C/c4ccccc4Cl)nc32)cc1 9411135 MHOCFVDBPPZOTD-KKMKTNMSSA-N 460.925 4.898 30 40 JJEB COc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1ccccc1Cl 13038386 ONFNBEGAPDCPDB-RMKNXTFCSA-N 465.889 4.991 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1 20228171 OEMLQIQLIMYEQI-QFIPXVFZSA-N 456.970 4.659 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 20280699 KARVHSKULFOBGT-VWLOTQADSA-N 480.605 4.713 30 40 JJEB CCCOc1c(Br)cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc1OC 34859295 FMLVIATXBYFXNS-JJFYIABZSA-N 455.736 4.889 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](C)NC(=O)c1ccccc1C 34868953 CIEFKWBGDBXRGP-INIZCTEOSA-N 492.630 4.604 30 40 JJEB Cc1c(C#N)c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)n(Cc2ccco2)c1C 103906463 PSCMTTRSHFFMPH-LYBIEXDWSA-N 469.969 4.677 30 40 JJEB C#CCOC(=O)c1cc(Br)c(OCc2cccc(Br)c2)c(OCC)c1 226326495 QASUXOVMWBWNSQ-UHFFFAOYSA-N 468.141 4.979 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)S2)cc1 408765114 WMBLCTMBGQCSQP-STZFKDTASA-N 495.538 4.563 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3cccc([N+](=O)[O-])c3)NC2=O)cc1OCC 408822771 MBDJSSYKMHSYML-WQRHYEAKSA-N 457.895 4.551 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(O[C@H](C)C(=O)O)ccc2ccccc12 409276957 YLHJMLYYBVPUKW-CQSZACIVSA-N 494.345 4.609 30 40 JJEB O=C1CSC(=S)N1/N=C\c1cc(Br)ccc1OCc1ccc(Cl)cc1 409334855 XWBKBCLMQCDUCM-ZBKNUEDVSA-N 455.786 4.876 30 40 JJEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 409364396 WXTLMXWDOBJNQA-UHFFFAOYSA-N 468.604 4.635 30 40 JJEB N#Cc1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)c1 3344439 UPIUTUFWKCTDNX-UHFFFAOYSA-N 480.475 4.951 30 40 JJEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC(C)(C)CC)c1 3408327 SMLYBMQXRDWOJL-UHFFFAOYSA-N 450.988 4.648 30 40 JJEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 6443219 LGMMLDJSZHYRGQ-HOYKHHGWSA-N 456.571 4.847 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C)cc1 9272363 VNDMCSKGDHUXFB-XMMPIXPASA-N 451.563 4.953 30 40 JJEB CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 9453266 DZNVPIQAWJAPDM-YEJXKQKISA-N 461.543 4.515 30 40 JJEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccccc2C(=O)N(C)C2CCCCC2)c1 9509651 TXLWKYVZAHDVCV-UHFFFAOYSA-N 475.589 4.812 30 40 JJEB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 9714715 UJXOURZNIAWILV-UHFFFAOYSA-N 490.566 4.743 30 40 JJEB CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1 9850259 FIXWZVSFEMXXCI-GFDWPABASA-N 466.346 4.672 30 40 JJEB C[C@@H](Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)C(=O)Nc1sccc1C#N 9884989 IZFVTAQIVNJKBQ-OAHLLOKOSA-N 489.582 4.775 30 40 JJEB C=CCn1c(SCCS(=O)(=O)c2ccc(Br)cc2)nc2sc(C)c(C)c2c1=O 11316694 OFLMVBYQGLXQDW-UHFFFAOYSA-N 499.477 4.589 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)nnc1[C@@H]1COc2ccccc2O1 13117102 MNPSNTGHLRFBTN-QFIPXVFZSA-N 491.573 4.656 30 40 JJEB COc1ccc(/N=C2\NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3ccccc3)S2)cc1 14008717 ZQSZTGBBMQYRAO-PXLXIMEGSA-N 459.527 4.604 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc(=O)c1[C@H]2c1ccncc1 17242349 WMMDUVCXJBDKEZ-IBGZPJMESA-N 489.557 4.566 30 40 JJEB O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccccn1)n1nc(SCc3cccnc3)nc1N2 18199836 IFBNHMZDJHEYSW-ZHRRBRCNSA-N 472.599 4.838 30 40 JJEB N#CCc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 20234253 GMFFNWCHZNSYMH-UHFFFAOYSA-N 474.369 4.893 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(Cl)c1 20569598 OZYPKJLMFYRROA-FSJXIACGSA-N 471.981 4.829 30 40 JJEB Cc1ccc(CNC(=O)c2ccc(-n3ccnc3SCC(=O)Nc3ccccc3C#N)cc2)cc1 38653333 GICQHPZWOAHXOP-UHFFFAOYSA-N 481.581 4.713 30 40 JJEB COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)(C)OC)cc1OC 80809733 CQXGCEUXNGCJOM-MUUNZHRXSA-N 484.637 4.862 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1 102876173 OMKKWMFWKTZHOM-YDJIHCHBSA-N 464.345 4.769 30 40 JJEB Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(C(C)(C)C)cc1 102925065 XNGUNGIQEDYSER-ZZIWUOEGSA-N 488.632 4.622 30 40 JJEB CCOCCCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1cc(C)cc(C)c1 103370747 ICSANSFNGXLLNV-LRJXLTTPSA-N 484.578 4.599 30 40 JJEB COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 409079086 KDLXOLHTAMQPLF-RZCBTRPQSA-N 488.543 4.999 30 40 JJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)C1=O 409174142 SIRHHLJDWXNQLH-OEAKJJBVSA-N 469.522 4.812 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc1OC 409180948 ZNLKFMNBYQQPHV-FYJGNVAPSA-N 452.532 4.552 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC 1531329392 TYLPEPQFXSUJEI-ZVHZXABRSA-N 458.356 4.791 30 40 JJEB C=CCOc1ccc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc1OC 1531329471 WYKVLMYQQQFTEL-MFKUBSTISA-N 470.367 4.957 30 40 JJEB C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2Cl)c2ccccc2S1(=O)=O 2482520 ILCZAPMAXBWTNK-UHFFFAOYSA-N 478.957 4.512 30 40 JJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1 3258624 ZRMVFJTULYTOAW-UHFFFAOYSA-N 460.946 4.701 30 40 JJEB C=CCn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nnc1-c1ccc(Cl)cc1 3376697 YHVZNNPIGNZOTI-UHFFFAOYSA-N 488.798 4.847 30 40 JJEB C[C@H](Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C#N 3534286 VKIRXFNEHJZHCY-KRWDZBQOSA-N 483.553 4.713 30 40 JJEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccc(Br)c2)C(=O)O1 3582190 RITROXVASKGNNL-NELJVSICSA-N 477.314 4.530 30 40 JJEB CCCCN(CCCC)c1nc(N/N=C/c2ccc(O)cc2O)nc(Nc2ccc([N+](=O)[O-])cc2)n1 8427576 PAPRIPITMFQRBE-PCLIKHOPSA-N 494.556 4.787 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)N2CCc3ccccc3C2)nc2scc(-c3ccco3)c2c1=O 8668799 JAQZHSLONMOBBO-INIZCTEOSA-N 477.611 4.970 30 40 JJEB COc1ccccc1[C@@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1 8817567 OBQJVMGOPOEKFJ-LJQANCHMSA-N 450.447 4.820 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccs1 9380291 ZOAUSMRLCANLOB-QHCPKHFHSA-N 463.555 4.860 30 40 JJEB C=CCSc1nnc(-c2ccccc2NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)o1 9764080 IHNFAPGJWOHMEU-ZHACJKMWSA-N 453.520 4.692 30 40 JJEB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccccc1Sc1ccccc1C#N 13108744 YFTOELIGAXOBNZ-UHFFFAOYSA-N 455.461 4.837 30 40 JJEB O=C1/C(=C/c2cccc(F)c2)Oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc21 13656049 DSSOYUWXWFUHBR-JAIQZWGSSA-N 475.291 4.972 30 40 JJEB C=CCN(C(=O)c1cccc(S(=O)(=O)N(C)C(C)C)c1)c1nc(-c2ccccc2)cs1 14723793 MCQPKGGDFSPRJD-UHFFFAOYSA-N 455.605 4.672 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccccc1F 20219186 LXGDETBTUDRIQG-JOCHJYFZSA-N 466.509 4.501 30 40 JJEB Nc1nnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1 95537661 JUPUMCOUNIVXCV-UHFFFAOYSA-N 469.173 4.951 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3cccc(Br)c3)ccc2O1 102581349 IVGDWVSRCNBLLD-GHZOWXKBSA-N 497.370 4.855 30 40 JJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C 102857407 TVDBLCKKQUVSFC-ZHHPLPSFSA-N 480.517 4.944 30 40 JJEB COc1ccc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)c(Br)c1OC 408754427 UHWRDFIVHRJXMR-VGOFMYFVSA-N 498.742 4.920 30 40 JJEB COc1cccc(/C=N/Nc2ccc(C(F)(F)F)cn2)c1OCC(=O)Nc1ccc(C)cc1 409068937 UTTOMZOFILJNJT-KVSWJAHQSA-N 458.440 4.881 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccc(C)cc1 409328569 XTGLIMSVZDGHMS-UHFFFAOYSA-N 452.580 4.789 30 40 JJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCc1ccc(C)cc1 409349356 QBQMEBUHBCCLNO-UHFFFAOYSA-N 494.345 4.643 30 40 JJEB C=CCOc1ccccc1/C=C1/C(=O)N(Cc2ccc(OCCC)c(OC)c2)C(=O)N=C1O 2144409 YLMUGUJOVRKNNV-XDJHFCHBSA-N 450.491 4.551 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccn1)[C@@H]2c1ccco1 9483413 WFWWOWDELWMLDM-AREMUKBSSA-N 456.546 4.607 30 40 JJEB C/C(=N\OCc1nc2c3c4c(sc3ncn2n1)COC(C)(C)C4)c1ccc(Br)cc1 13574939 VUTXDBYLFRZBMQ-RPPGKUMJSA-N 486.395 4.894 30 40 JJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 20029350 NQBJNHJJIWRJNB-DEOSSOPVSA-N 450.579 4.737 30 40 JJEB Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)o1 33011644 OGIIMNYNIRGLAA-UHFFFAOYSA-N 486.503 4.795 30 40 JJEB CCCCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(CC)cc2)n(C)c1=O 97954130 QZCGPPQWKWQPCE-HXUWFJFHSA-N 465.642 4.998 30 40 JJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)ccc1OC(C)C 102710052 RLQWZDUTZXWWER-AYWGPLOBSA-N 470.997 4.809 30 40 JJEB Cc1ccc(CN(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 226064291 KXYNQSFKDLZHMI-UHFFFAOYSA-N 467.978 4.544 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2cccc(Br)c2)c1 408702678 OENCOLRMNLRLMI-OAQYLSRUSA-N 488.378 4.851 30 40 JJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3c(C)cccc3C)N(CC)C2=O)cc1OC 408906742 DLVSJRHPFMRWOM-DXNZBDRBSA-N 468.575 4.878 30 40 JJEB COCCN1C(=O)/C(=C/c2ccc(I)cc2)S/C1=N\c1ccc(OC)cc1 408933716 KISQWKAUDVGZPM-GTFONSFASA-N 494.354 4.550 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1 409092140 VPADFVAXHGSMIB-UWBCWPKDSA-N 467.352 4.959 30 40 JJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Br)c(Br)o2)C1=O 409172167 IXQOVAFOUSFGJT-AWNIVKPZSA-N 468.126 4.913 30 40 JJEB CN(C)c1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(OCC#N)c1 409289925 PTTKGNROUZYFQF-UHFFFAOYSA-N 463.497 4.660 30 40 JJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccc(Cl)cc1 639328 LTVCBJRRSYRWJH-NRFANRHFSA-N 453.922 4.773 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC(C)=O)cc1 1427473 KAPQGIUOKOUHRH-HXOBKFHXSA-N 451.544 4.598 30 40 JJEB N#Cc1cc(Oc2ccc(I)cc2)c(-n2nnc3ccccc32)cc1C#N 1443151 BSHTXNKGRUILNC-UHFFFAOYSA-N 463.238 4.561 30 40 JJEB C=CCn1c(SCC(=O)NCCc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2246771 VXLAUCDZUCPUMB-UHFFFAOYSA-N 485.653 4.915 30 40 JJEB COc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccc(Cl)cc1Cl 2750451 CDQMDAUGCASQSJ-QPSGOUHRSA-N 463.184 4.511 30 40 JJEB Cn1c(SCC(=O)NC2(C#N)CCCCC2)nc2scc(-c3ccccc3Cl)c2c1=O 3447198 DWUHBKBNPIADAL-UHFFFAOYSA-N 473.023 4.750 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)c(Cl)c1 4767314 FPLYPBVVPVQIBY-OWOPXTPDSA-N 466.361 4.558 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 9007980 LFKLGCMCMUVLPH-RUZDIDTESA-N 478.589 4.569 30 40 JJEB O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccccc1F 9008523 OUXIMYAAELPEQC-YDJIHCHBSA-N 490.325 4.655 30 40 JJEB CCOc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)cc(I)c1OCC 9234554 FBWZNDPBDBULEI-UFFVCSGVSA-N 488.709 4.886 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 9312210 ZXROLLMNOPGWIP-WAIKUNEKSA-N 477.948 4.529 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1ccoc1C 12803352 CBSPTKFBDASWGV-LJQANCHMSA-N 450.608 4.994 30 40 JJEB C[C@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 13163705 DNMNNZUFNWVDLG-AWEZNQCLSA-N 464.620 4.996 30 40 JJEB C[C@@H](Oc1ccc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)NC2=O)cc1)C(=O)O 15229911 XOEISGJBBXYOIW-NUEDXCKTSA-N 481.755 4.846 30 40 JJEB N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2Oc2ccccc2Cl)cc1 24401287 NOXSMJGYXUSFLR-UHFFFAOYSA-N 455.923 4.577 30 40 JJEB C=CCn1c(S[C@H]2Cc3cc(OC)c(OC)cc3C2=O)nnc1-c1ccc(Br)cc1 32093018 QSLATWZLXKKLBT-IBGZPJMESA-N 486.391 4.811 30 40 JJEB C/C(=N/NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc2c(c1)Nc1ccccc1S2 35132377 IQDIJKORCNOCPE-UCQKPKSFSA-N 454.533 4.814 30 40 JJEB CCOC(=O)/C(=C\Nc1cc(-c2sccc2-n2c(C)ccc2C)n[nH]1)C(=O)C(F)(F)F 100205494 OCJIGVMXZPZJKA-RAXLEYEMSA-N 452.458 4.536 30 40 JJEB COC(=O)CC[C@H](C)[C@H]1CC[C@@]23O[C@]24CC[C@@H]2C[C@@H](OC(=O)OC)CC[C@]2(C)[C@H]4CC(=O)[C@]13C 118921848 JQFSLGMRUMUBID-PYRXLKTFSA-N 476.610 4.841 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)O)cc1 409067089 JETQPXZKBRSEHC-JSDDMWTDSA-N 476.308 4.679 30 40 JJEB C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCC 409169278 WNICUFUGTLZBDD-HZHRSRAPSA-N 458.539 4.934 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1 409288450 HLYUMJOBWIHSMX-UHFFFAOYSA-N 493.317 4.837 30 40 JJEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)OC 409404900 RIEVMWHDIJWLLV-LJQANCHMSA-N 497.551 4.623 30 40 JJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(Cl)c([N+](=O)[O-])c3)C[C@H]1C)C2=O 524729639 BMPJKHIEEMKULN-STFLBKPXSA-N 493.299 4.838 30 40 JJEB biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(O)c(OC)c1 3640067 YEKKTEVJEIBCAV-SSOJOUAXSA-N 497.975 4.605 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9461030 XCQAGHBFRXZWKF-JOCHJYFZSA-N 459.458 4.562 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9507083 XKFBJGBYHOUGTR-HSZRJFAPSA-N 462.502 4.872 30 40 JJEB C=CCNC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCCS3 12999205 WABPIXJSVKAZSM-CQSZACIVSA-N 457.646 4.577 30 40 JJEB C=CCN(Cc1nnc(-c2cccs2)o1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 13131640 PSODLEYOFLJTAH-UHFFFAOYSA-N 463.890 4.847 30 40 JJEB C[C@H](Oc1ccc(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1)C(=O)O 13365742 GDKPZBMRPHVXSS-VUVZNRFTSA-N 453.498 4.741 30 40 JJEB COc1ccc2[nH]cc(CCN/C(=N/C(=O)/C=C/c3ccccc3C)Nc3nc(C)cc(C)n3)c2c1 14671798 DNDFRAICNOTPEF-FMIVXFBMSA-N 482.588 4.732 30 40 JJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1ccc(F)cc1 35961669 IRMLWEGRMXBQEL-WXJXEWBDSA-N 491.559 4.918 30 40 JJEB COc1cc(OC)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Cl 408590296 OPBZOZDMCYJFBZ-ZGPJVUARSA-N 472.928 4.583 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1)[C@@H]1C[C@@H]31 409092141 VPADFVAXHGSMIB-WRNJCDNGSA-N 467.352 4.959 30 40 JJEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)Nc1ccc(C)cc1 409103462 BPIBKCUCSCRVRZ-KVSWJAHQSA-N 458.440 4.881 30 40 JJEB CCOC(=O)COc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1 409281682 NTPHWHXODNQXBQ-UHFFFAOYSA-N 497.507 4.642 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)cc([N+](=O)[O-])c3O)cc12 409284786 VFDIWHQMXWMCJV-UHFFFAOYSA-N 490.859 4.968 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409357372 IWUDBHQTHRIFHB-QFIPXVFZSA-N 463.607 4.630 30 40 JJEB CCN(CC)c1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 4761170 XRDBPSYUBHRSQJ-XPEQFSOGSA-N 494.632 4.632 30 40 JJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc1 9240403 WEZNZSMYARAHCW-IUKMQXEJSA-N 464.606 4.712 30 40 JJEB N#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1Cl 9283539 DYSULFHJYBSTTM-UHFFFAOYSA-N 460.946 4.701 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(O)cc1 9350870 CFCSMXADTDSIGU-RUZDIDTESA-N 473.525 4.586 30 40 JJEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2c(F)cccc2Cl)C3=O)cc1 9419278 PMEVDRBOMIXDEZ-MTJSOVHGSA-N 460.866 4.872 30 40 JJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9464943 IWFYAXSUTMLCNK-JOCHJYFZSA-N 466.490 4.855 30 40 JJEB N#Cc1oc2ccccc2c1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1 9634976 FBXDUHKRWKFCLY-UHFFFAOYSA-N 455.499 4.935 30 40 JJEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 14126844 ZREDIMWCVWTEFO-UHFFFAOYSA-N 480.590 4.567 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(CC)CC)c1 20264297 BZBKUBHYGCQDEO-QFIPXVFZSA-N 454.592 4.623 30 40 JJEB CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1I 22520972 JAIBHDUVUROWQH-GOSISDBHSA-N 479.358 4.848 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3ccccc3OC)c2c1 35164265 AZYYBBMSYXQJDO-MUUNZHRXSA-N 496.563 4.935 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCCC[C@H]2c2nc3ccccc3s2)n(C[C@@H]2CCCO2)c1C 37474916 CWMWMTZTNVXTND-UGKGYDQZSA-N 477.634 4.931 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O 95201980 MJYMBMQDCSELKW-HSZRJFAPSA-N 484.549 4.933 30 40 JJEB C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)C1=O 113833435 MJSHNXRGPNTPJG-YBEGLDIGSA-N 475.328 4.619 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1Cl 408702403 BPNLSEXFYIOYNG-FQEVSTJZSA-N 458.898 4.642 30 40 JJEB Cc1cc(I)ccc1/N=C\c1ccc(O)c(I)c1 408904755 OELLHVKDNLJMAV-IUXPMGMMSA-N 463.056 4.660 30 40 JJEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)N2c2ccc(C)cc2)cc1 408914498 VBUSGMUXJDBYJI-KIZKDISCSA-N 457.555 4.976 30 40 JJEB C#CCOc1cc(Br)c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OCC 409217001 QNVXGKKDPVLGJU-ZHUAHHRVSA-N 465.413 4.949 30 40 JJEB COC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409296865 JLEDIVOTYSWRMH-QGZVFWFLSA-N 467.481 4.632 30 40 JJEB COc1ccc2[nH]c(CN3CCC(c4cc(Nc5ccc(C#N)nc5)nc(C)n4)CC3)cc2c1 585295149 NCVXEGJTQCUHBO-UHFFFAOYSA-N 453.550 4.665 30 40 JJEB N#C[C@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 2380171 NQACPCCVWPQCES-QFIPXVFZSA-N 473.552 4.579 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 6016960 KVABQEHWWIGMIB-XMMPIXPASA-N 490.581 4.549 30 40 JJEB COc1ccccc1N1C(=O)/C(=C\c2ccc(NC(C)=O)cc2)S/C1=N\C(=O)c1ccccc1 8400311 QMUZOISKKOINGY-AQTFJQEXSA-N 471.538 4.971 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1 8857779 QQGBVLZPJJAITQ-QHCPKHFHSA-N 477.948 4.770 30 40 JJEB CCCC/C(=N/N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(OCC)cc2)S1)c1ccccc1 9059189 XCYIHKPUVOBMFH-WZVOASFVSA-N 452.580 4.596 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1 9281819 KERZKICXODTYJS-RUZDIDTESA-N 488.540 4.666 30 40 JJEB COc1ccc(C(=O)/C=C/c2cn(CCC(=O)O)nc2-c2cccc(Br)c2)cc1 9403203 KXSLNZUJWMNGTJ-JXMROGBWSA-N 455.308 4.692 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2OC)cc1 9411200 ZNXUMLSZDWNUDF-XMMPIXPASA-N 488.540 4.666 30 40 JJEB C=CCOc1ccc(CN(C)C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)c(C)c3)cc2)cc1 9670270 WZYDPJVNRIWBGB-UHFFFAOYSA-N 478.614 4.619 30 40 JJEB Cc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1cccnc1 11160295 MFLQHGVDIIMMLS-UHFFFAOYSA-N 454.559 4.677 30 40 JJEB O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc(F)cc1)c1ccc(Br)cc1 18055923 HBQLTZDMYZPUKG-LJQANCHMSA-N 453.267 4.766 30 40 JJEB CCn1cc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cn1 22579462 YFNFAEQBJDPYJD-IBVKSMDESA-N 467.573 4.607 30 40 JJEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)c1 102487930 SYUMPUIDLXDWAB-ONLXDWTESA-N 492.616 4.562 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccco2)cc1 102514056 CIIWCDBCFMHHRB-WOOAAIBNSA-N 496.541 4.636 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(Cl)cc1 102647846 VEKMSDZCCLFOSK-WZLGSTDNSA-N 483.008 4.817 30 40 JJEB COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 247845064 PJPFYYLRXGXFRX-BCCVMWATSA-N 479.492 4.528 30 40 JJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)cc1OCC 408911263 MNESGOGUWRVZID-JUMVDPBBSA-N 468.575 4.960 30 40 JJEB CCOC(=O)c1ccc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3cccc(C)c3C)o2)cc1 408978565 MUHFOFJYJCPHCW-MZJWZYIUSA-N 497.515 5.256 30 40 JJEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C)cc3)c(I)c2)C1=O 409048208 RJCGOJBBTBLJRT-XDHOZWIPSA-N 489.334 4.848 30 40 JJEB CC(=O)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409291405 PRSIYZZYCPZVJC-UHFFFAOYSA-N 468.897 4.813 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409351418 SVUVHAWEZTYBOB-QFIPXVFZSA-N 463.607 4.630 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409353392 KATLZDRPNLPYDB-LJQANCHMSA-N 463.607 4.611 30 40 JJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCC#N 1531382993 UOGZDLKRPHNDKX-JFLMPSFJSA-N 489.329 4.619 30 40 JJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 878397 MNTDIJWYFYPHTB-RUZDIDTESA-N 476.573 4.955 30 40 JJEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 969826 IMNFLFPNACHJLM-YTFSRNRJSA-N 487.350 4.756 30 40 JJEB COc1ccc([C@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)cc1 2240230 BZMRVPKEYHATHJ-QHCPKHFHSA-N 453.521 4.760 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1OC 6240094 PHYTYHBQDRZQPM-DEOSSOPVSA-N 461.489 4.664 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)c(OC)c2)cc1 9339541 MIJIDWUDQLPAMK-OAQYLSRUSA-N 480.542 4.656 30 40 JJEB COc1ccc(-c2csc(C3=C(N)N(CCC4CCN(Cc5ccccc5)CC4)CC3=O)n2)cc1 13655346 OVSIASQOKIVCSZ-UHFFFAOYSA-N 488.657 4.633 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nc(-c3ccccc3F)n[nH]2)n(Cc2ccccc2)c1C 16683384 HEDAKXIQJMALDP-UHFFFAOYSA-N 460.538 4.680 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccccc1 20219387 UMALFMDZVVJGLP-HSZRJFAPSA-N 462.546 4.752 30 40 JJEB Clc1ccc(/C=N\Nc2nc(Nc3ccc4ccccc4c3)nc(N3CCOCC3)n2)cc1 30295528 ABULEJQDNWNTAA-QQXSKIMKSA-N 459.941 4.704 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1cc2cccc(OC)c2o1 33654247 GMOJPGSGQVWXGA-UHFFFAOYSA-N 479.518 4.833 30 40 JJEB N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1 35671846 JCEOQEDIAGRWNA-NRFANRHFSA-N 473.360 4.917 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cc2cccc(OC)c2o1 101191483 AUMWMMMZQOXHLL-UHFFFAOYSA-N 450.520 4.625 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 102735169 CPBJEEVCZKVDDL-YMMFOPJESA-N 470.481 4.540 30 40 JJEB CCOc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409306299 OWGHWFVJISXBID-UHFFFAOYSA-N 458.356 4.746 30 40 JJEB CCN1C(=O)/C(=C/c2cn(CC#N)c3ccccc23)SC1=Nc1ccc(N2CCOCC2)cc1 409377659 JWJXRRMCSYTEJA-AIMMPNMZSA-N 471.586 4.625 30 40 JJEB N#CCOc1ccc(Br)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409401010 BPOWQKTVGXZBCP-UHFFFAOYSA-N 459.303 4.611 30 40 JJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 409405536 OHBNETHRCGENAR-WJQBNGMASA-N 452.510 4.568 30 40 JJEB C=CCSc1nnc2n1-c1nnc(SCC=C)n1-c1sc3c(c1-2)C[C@@H](C(C)C)OC3 2232047 VORMQHWLWSPBHF-ZDUSSCGKSA-N 458.638 4.543 30 40 JJEB Cc1c(/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)c(N2CCCCC2)n(C)c(=O)c1C#N 2250841 SMMYYOUAJCBTHZ-XESZTULISA-N 478.643 4.518 30 40 JJEB C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCc5ccccc5)cc4)c(=O)n3n2)cc1 3649333 MXMHDKKYLCTHPP-ULJHMMPZSA-N 467.550 4.510 30 40 JJEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cc(C)n(CCOC)c2C)C1=O 8430178 WFTOHCXENCOOEK-UYRXBGFRSA-N 460.983 4.948 30 40 JJEB C=CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1cn(C)c2ccccc12 9095934 QEKFPGBVFOSXFG-UHFFFAOYSA-N 494.020 4.557 30 40 JJEB COc1cc(OC)cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2OC)C3=O)c1 11869455 XIOVPJYOACBBPA-MYKKPKGFSA-N 462.454 4.556 30 40 JJEB CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2C2CC2)cc1 15306363 DDOVOXDVIYJQCG-HGFVNXKRSA-N 471.966 4.639 30 40 JJEB COc1ccc(/C(C)=N/OC(=O)c2sc3ccccc3c2Cl)cc1CN1CCOCC1 19834550 ZNMSXNPXZZDHRU-MFKUBSTISA-N 458.967 4.977 30 40 JJEB C=CCn1c(COc2cccc(C)c2)nnc1SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 23967996 YMYPOOBYEVFUAL-UHFFFAOYSA-N 479.631 4.821 30 40 JJEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc3c(c2)OCO3)cc1Cl 28629512 RURKSLPQNZYTDJ-HXUWFJFHSA-N 469.902 4.922 30 40 JJEB O=C(Nc1cccc(C#Cc2ccccn2)c1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 31081594 QEELVBIZNVRHLX-UHFFFAOYSA-N 488.385 4.735 30 40 JJEB CN1CCCCC/C1=N/S(=O)(=O)c1cccc(NC(=O)c2ccc(COCC(F)(F)F)cc2)c1 40146451 USFNHIJLEPAGTR-HFTWOUSFSA-N 497.539 4.611 30 40 JJEB CCNC(=S)N/N=C\c1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 83260701 DCOIWTNHFFMRLP-YVNNLAQVSA-N 456.793 4.508 30 40 JJEB CCCn1c(SCC(=O)Nc2ccccc2S[C@@H](C)CC#N)nc2ccccc2c1=O 95953362 CSJNQUVUEXUBHB-INIZCTEOSA-N 452.605 4.932 30 40 JJEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=Nc3ccc(C(=O)O)cc3)N(C)C2=O)o1 408960967 KLBYBFRBLZQAAS-ZDVUMVNWSA-N 462.483 4.885 30 40 JJEB CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(Cl)cc1 409139370 NFNKUEHTAQNPMC-UHFFFAOYSA-N 461.905 4.858 30 40 JJEB C#CCOc1c(Br)cc(C[C@@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409144406 JZZQVUOPAOVAIO-KRWDZBQOSA-N 480.767 4.934 30 40 JJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OC(C)=O 409407114 ZYTJMHDYYZEXNW-UHFFFAOYSA-N 492.329 4.642 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(OC)c(OC)c1 882683 NWTFALQNVRBRBM-LJQANCHMSA-N 484.346 4.598 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1413280 FJROXZCZCBCJLR-AREMUKBSSA-N 487.552 4.842 30 40 JJEB O=C1/C(=N\Nc2ccc(Br)cc2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 8398135 VTWMEEBYVLGNKS-GFMRDNFCSA-N 464.279 4.576 30 40 JJEB CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCOC)ccc1O 9272267 MDBJEYIGGSHTSB-VWLOTQADSA-N 497.588 4.749 30 40 JJEB COc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3ccc(C#N)cc3)n2-c2ccccc2)cc1 9780187 UVKSLEJBMKHLEF-SFHVURJKSA-N 485.569 4.846 30 40 JJEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCC(C)CC4)C3=O)c2C#N)C1 12617025 YUMAOHYJVLIWPF-MYWFHWGMSA-N 470.639 4.600 30 40 JJEB C=C(C)CSc1nnc(SCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1 32745181 BAGAWANJDCYDMF-UHFFFAOYSA-N 474.599 4.666 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccccc3OC)sc2c1 102513584 ZKISRWHQFILSCZ-NHFXJNLRSA-N 462.483 4.533 30 40 JJEB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C2CCCCC2)c(C)c1 226070816 HPBGAYXXCJRSJO-UHFFFAOYSA-N 453.608 4.640 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)S1 409092966 YFVYBSWXYUFJEB-QNGOZBTKSA-N 481.570 4.622 30 40 JJEB CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC 409279581 HVVYLHCSYKWRPP-UHFFFAOYSA-N 495.171 4.519 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(CC(=O)O)c2ccccc12 1531277954 KZNWRKLJVPQOJD-IETDBYTCSA-N 495.377 4.902 30 40 JJEB O=C(O)COc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531383141 CEYFOEANGWQIRG-RPPGKUMJSA-N 468.296 4.716 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 626276 RYSWSMMAXKRAEU-HSZRJFAPSA-N 479.554 4.595 30 40 JJEB COC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N/OC(=O)c1cccc(C(F)(F)F)c1 1405899 DYUCLYNGLKQDIO-OPEKNORGSA-N 451.788 4.522 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 2055272 RDDCESRMUFWCIN-HHHXNRCGSA-N 491.584 4.822 30 40 JJEB CC[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2 2757489 NOXJMIQKUSAXQF-SFHVURJKSA-N 475.599 4.630 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(SCc3cc(=O)oc4ccc5ccccc5c34)nnc12 3516438 NTJKGPZDPLKNHQ-UHFFFAOYSA-N 466.522 4.782 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1OC 9375139 QKECUFQLTFHGGC-MYUZEXMDSA-N 499.563 4.848 30 40 JJEB biogenic C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 9471295 OERKCMKIVBOGJY-SANMLTNESA-N 483.520 4.801 30 40 JJEB N#CCc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1 14017748 DNTSWONHZLKALD-DEOSSOPVSA-N 456.933 4.867 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)(C)C)cc1 16806155 ZFDRTVVVBNRQFQ-MZNJEOGPSA-N 463.574 4.922 30 40 JJEB CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)sc(C(=O)Nc2ccccc2)c1C 28376686 FCTLSZBKBZFAIH-MRXNPFEDSA-N 477.542 4.763 30 40 JJEB CC1=CC(=O)C(C(C)C)=C/C1=N\OC1=C/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O 100999563 ALDCOTSWUZTOHA-ABHBNJMISA-N 488.565 4.737 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)cc1 101287828 UUZCBDKQDIVKSH-AYWGPLOBSA-N 460.917 4.922 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(O)c(OCC)c2)cc1 102530742 ILYBECWGNTZGNN-AYWGPLOBSA-N 478.501 4.502 30 40 JJEB C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409232526 QQJMTRUCQOGYHK-KGENOOAVSA-N 465.506 4.604 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409346348 KSQCSSNZLBBQRF-HSZRJFAPSA-N 493.633 4.639 30 40 JJEB O=C(Nc1ccccc1)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1 843576 YVNIQSQLHFVMBN-YMVPSHTBSA-N 459.527 4.576 30 40 JJEB COc1ccccc1OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@H]3c1ccccc1 2408867 AIBBDTFXZBKQMT-HSZRJFAPSA-N 482.540 4.879 30 40 JJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5OC)nc4c32)cc1 2423448 RYKBPLGNFJCFLO-JOCHJYFZSA-N 482.540 4.976 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(C(C)(C)C)cc1 2638814 HZEBKMLBILBVQH-UHFFFAOYSA-N 450.564 4.888 30 40 JJEB C=CCN1C(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1 8426713 KBOYKZQNMPBROF-HXUWFJFHSA-N 457.983 4.646 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 8859873 NQLKWHOAPHRYFQ-VWLOTQADSA-N 488.540 4.666 30 40 JJEB COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O 8918981 GBXAWFKVINVHFZ-LJQANCHMSA-N 470.934 4.910 30 40 JJEB Cc1ccc2c(c1)SC(=C1C=CC(=NC(=O)CSc3nnnn3-c3ccccc3)C=C1)N2 12543115 YGIAHAPBJQJOTA-UHFFFAOYSA-N 458.572 4.586 30 40 JJEB COc1ccc(CN(Cc2ccco2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)cc1 12864042 ZBOSXLVPZSYSOY-LOZBLBMSSA-N 465.590 4.817 30 40 JJEB biogenic Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3cnn(Cc4c(F)c(F)c(F)c(F)c4F)c3)sc21 95541117 WYQKZRRPGOKXML-UHFFFAOYSA-N 495.355 4.846 30 40 JJEB CCOc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)cc(Br)c1O 101390706 BVMCMMLDXQJTRG-UHFFFAOYSA-N 496.361 4.613 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O 409084772 QISGLWKBMMRXMH-WJDWOHSUSA-N 465.449 4.923 30 40 JJEB COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409291700 QTAQFFHNGDERQL-UHFFFAOYSA-N 470.441 4.617 30 40 JJEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 409365005 YKEXSEVNDRVBMT-UHFFFAOYSA-N 482.631 4.805 30 40 JJEB CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc12 8871175 LDDIYKCZLQRTOP-KBVAKVRCSA-N 486.620 4.891 30 40 JJEB Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)c1 9207788 ASYLOPQZSPSJCP-UHFFFAOYSA-N 470.602 4.953 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccccc3F)c2c1 15920337 ZZDKXKOULHXQQB-QHCPKHFHSA-N 460.461 4.730 30 40 JJEB Cc1cc(C)nc(N/C(=N/C(=O)[C@@H](C)c2ccccc2)NCCc2c[nH]c3ccc(F)cc23)n1 18063772 NQRYAQLQBPIDSM-SFHVURJKSA-N 458.541 4.644 30 40 JJEB Cc1nnc(N/N=C/c2c(O)ccc3ccccc23)nc1N/N=C/c1c(O)ccc2ccccc12 27579503 FXGHTLWLDJOYLY-VNRWOIRSSA-N 463.501 4.790 30 40 JJEB Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)o1 33011640 AXDOBPWVIADRDS-UHFFFAOYSA-N 482.540 4.965 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1 102718071 LDGQIHSEXJRZSZ-NHFXJNLRSA-N 483.318 4.771 30 40 JJEB O=C1C(=O)N(c2nccs2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(F)cc1 104185535 OXNFXRGTTHUXAP-IBOXJLQUSA-N 459.296 4.671 30 40 JJEB C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc12 2265099 BZNNKKPAOSLVSS-UPKQYBOFSA-N 478.556 4.506 30 40 JJEB C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccc(C(C)(C)C)cc1 2625558 BDPXNBPHFMBLQK-UHFFFAOYSA-N 464.591 4.566 30 40 JJEB CC(C)(C)c1ccc(-c2nc(SCC(=O)Nc3ccc(Cl)cc3)[nH]c(=O)c2C#N)cc1 8654669 PEVUZESHWIMPAL-UHFFFAOYSA-N 452.967 4.990 30 40 JJEB aggregator Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)C2=O)c1 9259859 KMGDVPUZGCAPGJ-SRZZPIQSSA-N 472.570 4.927 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1 9433855 BBVSLNKEAWKLQC-XMMPIXPASA-N 458.514 4.658 30 40 JJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(Cl)cc2)s1 9449452 MSCSBPIMAHXJBR-WLRWDXFRSA-N 467.934 4.606 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCOC)cc1OC 27987951 URZWVVAPXODVHZ-VWLOTQADSA-N 497.588 4.662 30 40 JJEB FC(F)(F)C(C1=NC(C(F)(F)F)(C(F)(F)F)N=C(N2CCCCC2)O1)C(F)(F)F 97949509 UKCUKPLADRQXPZ-UHFFFAOYSA-N 453.227 4.819 30 40 JJEB CC1=NN(c2ccc(I)cc2)C(=O)/C1=C/Nc1sc2c(c1C#N)CCCC2 101112489 MOEDTTYMRIWCHO-GZTJUZNOSA-N 488.354 4.822 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1 101313353 NZWYCLBDCLDEHQ-AYWGPLOBSA-N 477.948 4.613 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1Cl 102891368 KWBXHZYPAARGDY-LFVOPCPISA-N 459.285 4.925 30 40 JJEB CCOc1cc2c(cc1/C=C1/S/C(=N/c3ccccc3)N(C[C@H]3CCCO3)C1=O)OCO2 103880436 CAMATYYYZAVKDI-WZFXMAJASA-N 452.532 4.597 30 40 JJEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cccc1OC 408536211 YRGBAKJPQWDGGP-UNOMPAQXSA-N 470.572 4.657 30 40 JJEB O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=N/c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 408740131 IPYRXFAMYDDOKG-PGLVWIQMSA-N 476.539 4.512 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2cccc([N+](=O)[O-])c2)c1C 408799268 YNDAWXZYOXSDGU-QHCPKHFHSA-N 469.497 4.744 30 40 JJEB C#CCOc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc1Br 408932005 ARTMCRGWVTYGHG-WRANEOQNSA-N 485.359 4.702 30 40 JJEB C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OC 409314116 FFKQSYUZLVBUGC-UHFFFAOYSA-N 470.367 4.739 30 40 JJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409345041 KDVRQSVKLZQIBW-UHFFFAOYSA-N 470.312 4.879 30 40 JJEB COC(=O)[C@H](C)Oc1ccc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531384454 HICCWIHOTFNMKZ-ZXSUQFSISA-N 461.905 4.539 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2C#N)c(OC)c1 797798 ZZXDSQXECUNZKJ-SANMLTNESA-N 492.531 4.887 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 863495 XOYXDKMRGRXFFA-AVRWGWEMSA-N 492.528 4.537 30 40 JJEB N#Cc1oc2ccccc2c1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 3339769 QQGUYOKBVRMNKF-UHFFFAOYSA-N 470.485 4.873 30 40 JJEB Cc1cc(C2=NN/C(=N/c3c(C)n(C)n(-c4ccccc4)c3=O)SC2)c(C)n1-c1ccccc1 8719489 URZSQHZHGJHMBS-UHFFFAOYSA-N 470.602 4.620 30 40 JJEB C=CCN(C(=O)CSc1nnc(-c2cccc(Cl)c2)n1N)c1nc(-c2ccccc2)cs1 8825201 XHRBKMDYASDUJW-UHFFFAOYSA-N 483.022 4.747 30 40 JJEB Cc1oc(NC(=O)COC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)c(C#N)c1C 11984991 AVUDXUAPPVMYCC-UHFFFAOYSA-N 460.515 4.537 30 40 JJEB COCCN(C/C(O)=N/c1nc(-c2ccc(F)c(F)c2)cs1)Cc1nnc(-c2cccs2)o1 12851658 PYCAZGFRAHBMLR-UHFFFAOYSA-N 491.545 4.936 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccco2)cc1 15920459 RCOKIRXIWRYUJK-RUZDIDTESA-N 486.524 4.989 30 40 JJEB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)OC(=O)c3ccc(NC(=O)CC#N)cc3)ccc21 32876765 FTLAFJZYEYBIKR-KRWDZBQOSA-N 468.513 4.851 30 40 JJEB COc1cccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N23)c1 33821827 CLMCMPHMONETGC-BCCVMWATSA-N 483.955 4.595 30 40 JJEB COc1cc(/C=C/C(=O)N(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)cc(OC)c1OC 40146404 LYOGOZDBUMPLST-VAWYXSNFSA-N 460.505 4.965 30 40 JJEB O=C(O)c1ccc(-c2ccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)o2)cc1Cl 98086645 LSSAWZRKCJFLQC-KIBLKLHPSA-N 453.907 4.831 30 40 JJEB CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC 101247225 CZXINPNTHRBICH-VJGNERBWSA-N 497.551 4.797 30 40 JJEB O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 102520426 IRVIYYCRWHHXDF-NHFXJNLRSA-N 490.325 4.655 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 102797450 IIRVOBNAGRVXDB-GROYHEBESA-N 476.341 4.788 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Br)c2)cc1 102801442 UTUVGPLTVWZELG-GHNGSUTGSA-N 485.359 4.931 30 40 JJEB CCCCCCCc1nnc(S[C@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)n1CC 408560806 PFQIPDLNGWFHLH-GOSISDBHSA-N 462.660 4.668 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)c1 408629468 BRAYSPOJTKVLOU-UHFFFAOYSA-N 486.977 4.747 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4C)cc3)S2)cc1 409007986 SQBVJXKOFODIHT-HZHRSRAPSA-N 473.554 4.913 30 40 JJEB N#Cc1ccccc1COc1ccc(Br)cc1/C=C1/NC(=O)N(Cc2ccccc2)C1=O 409232142 HCWKQZJFKWQSJF-LPYMAVHISA-N 488.341 4.993 30 40 JJEB COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccc(Cl)c(Cl)c2)NC1=O 409243471 WPAMGDLIWMYKTD-GRSHGNNSSA-N 464.374 4.730 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1C 409276793 WMVAVTWPTVJYEM-UHFFFAOYSA-N 453.384 4.902 30 40 JJEB COC(=O)[C@H](C)Oc1ccccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409296862 JLEDIVOTYSWRMH-KRWDZBQOSA-N 467.481 4.632 30 40 JJEB C=CCc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc(OCC)c1OCC 409341977 DCVJNSYRHBAPGC-RCCKNPSSSA-N 498.626 4.767 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409354402 DVKGBZMRQDLXPF-LJQANCHMSA-N 463.607 4.611 30 40 JJEB COc1cc(C(=O)Oc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2)cc(OC)c1OC 8916712 SWJDMBFNMNFOHD-MTDXEUNCSA-N 476.529 4.519 30 40 JJEB Cc1ccccc1/N=C1\SCCCN1C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 9549074 FZOQRGDIRGIHQH-RQZHXJHFSA-N 454.555 4.961 30 40 JJEB CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(C(F)(F)F)c3)N(C)C2=O)c1 9850202 BSDQBBHHYQENJS-VUDXFGETSA-N 451.470 4.694 30 40 JJEB CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)o2)cc1 9877386 IQIPEFUSVXDSAG-UHFFFAOYSA-N 453.593 4.735 30 40 JJEB O=C(CO/N=C/C=C/c1cn(Cc2ccccc2)nn1)Nc1ccc(OCc2ccccc2)cc1 12768176 HQBZEZTZVSXUDI-BBMZZWNBSA-N 467.529 4.560 30 40 JJEB C#CCOc1c(Cl)cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC 13130931 LMDLSMPENFCHCB-MDWZMJQESA-N 488.005 4.821 30 40 JJEB CC1=Nc2ccccc2N/C(=N\C(=O)CN2CCN(CCc3ccccc3)CC2)[C@@H]1c1ccccc1 23352598 HWMIFMCZYWDOFK-LJAQVGFWSA-N 479.628 4.774 30 40 JJEB C=CCOC(=O)[C@H]1[C@H](C(=O)OCC=C)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 100208634 CJKWEXMFQPNNTL-WTVOAAGRSA-N 468.975 4.523 30 40 JJEB C=CCCCCCCCCC(=O)Oc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4(O)[C@H](C2)N(CC=C)CC[C@]314 100747053 DQQNIOSHMHOPOK-NDMKBUGQSA-N 493.644 4.808 30 40 JJEB O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1 101069887 XEVKDMPRAMGAJP-WOOAAIBNSA-N 483.274 4.572 30 40 JJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1 102484464 JULJVUDUVIOFGY-CZNAVJSXSA-N 470.569 4.557 30 40 JJEB N#Cc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)c1 226013964 LRPHRFNQRUYPPX-UHFFFAOYSA-N 474.369 4.695 30 40 JJEB C=CCN1C(=O)/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C(=O)NC1=S 408903173 VCKICLWHKSADIF-KGENOOAVSA-N 462.958 4.885 30 40 JJEB CCCOc1ccccc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(CC)C1=O 409166742 GKDAYCIIXIGSSG-RUEJZYPDSA-N 479.602 4.572 30 40 JJEB C#CCOc1ccc(/C=C2\SC(=S)N(c3cccc(Br)c3)C2=O)cc1OC 409192788 BCSCRHZPJNCLBV-WQRHYEAKSA-N 460.374 4.876 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OC(C)=O)cc3)cc12 409306063 PBCXUTLDZKYECC-UHFFFAOYSA-N 453.454 4.626 30 40 JJEB C[C@H](Oc1ccc2ccccc2c1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O 409404230 OSTXMOUAXREGJD-SFHVURJKSA-N 463.493 4.951 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)ccc1O 702994 DKLHEEBGLAWQEU-HSZRJFAPSA-N 459.454 4.909 30 40 JJEB C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccccc2)c2nc3ccccc3nc12 2361331 QRMMIYQBYIBOFS-ZTLXJKOPSA-N 462.557 4.800 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)nc1C 8741069 IHSGSWKJPATOHN-KRWDZBQOSA-N 468.918 4.674 30 40 JJEB C=C(C)Cc1c(OCC(=O)NCc2cccnc2)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8792491 RKMQPXRZAYAARL-UHFFFAOYSA-N 488.547 4.801 30 40 JJEB biogenic C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)N1CC(=O)Nc2ccccc21 8825828 PJTFRBQCBNJOKC-UHFFFAOYSA-N 491.617 4.552 30 40 JJEB CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 8980296 YLSBVNCYKJXOLW-QFIPXVFZSA-N 475.568 4.682 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1Cl 8987765 YFHFFHJYVJSEQM-QFIPXVFZSA-N 456.970 4.577 30 40 JJEB COc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2/N=C/c2ccccc2F)cc1 12601311 AVZMGSDVOWVDEK-UZDSLJDTSA-N 474.517 4.810 30 40 JJEB COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)ccc1OC(F)F 13576510 UJBBZIKGXLTEQI-UHFFFAOYSA-N 465.456 4.501 30 40 JJEB O=C1C(Cl)=C/C(=N\C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)C(Cl)=C1Cl 16779880 AKFVKZNWPZETNC-TYSZUDKPSA-N 453.734 4.658 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccc(Cl)c2)cc1 20227598 JZNVXMIKPPDBLB-QFIPXVFZSA-N 456.970 4.659 30 40 JJEB C=CCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)cc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 27662906 HZUYUAZIYYUHGK-OAQYLSRUSA-N 485.989 4.994 30 40 JJEB O=C(COc1cccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1)Nc1ccccc1F 35087954 IYEXQUTUOBLVQZ-UHFFFAOYSA-N 460.505 4.544 30 40 JJEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1cccs1 101101299 ZZBDNECEBJEITQ-SELCWUDQSA-N 455.333 4.528 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cccc(Oc2ccccc2)c1 102874059 VBBOQUIMRPIHDG-IUKMQXEJSA-N 473.525 4.864 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)s1 223513537 WESOQHOAVXYTDE-UHFFFAOYSA-N 474.633 4.795 30 40 JJEB CCOCCN1C(=O)/C(=C/c2ccccc2I)SC1=Nc1ccccc1 408553473 ZJOAOAVQOGNRKM-KRCVYAJPSA-N 478.355 4.932 30 40 JJEB Cc1c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c2ccccc2n1Cc1ccc(F)cc1 408588135 IBDGBBZQLPUDHX-IWGAMKHMSA-N 453.517 4.524 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc(OC)c1OC 409154390 ABCKLYQXGNOVCF-ODLFYWEKSA-N 472.950 4.761 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)nc1C 1481293 PFXYZAVTEYLFSI-GOSISDBHSA-N 482.945 4.983 30 40 JJEB COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccccc2)cc1OC 2430729 AEGVFCVCBGNZBC-DEOSSOPVSA-N 496.567 4.900 30 40 JJEB CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)S(=O)(=O)c1cccc(C#N)c1 8936098 BFFQDJMUOHAVDO-UHFFFAOYSA-N 476.989 4.944 30 40 JJEB N#Cc1ccc(-c2ccc(OC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)cc2)cc1 9402968 ACNQRCCVSAFZAJ-UHFFFAOYSA-N 465.486 4.822 30 40 JJEB C[C@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)C(=O)NC1(C#N)CCCCC1 9506726 KNZWVSNLLFOSFW-SFHVURJKSA-N 463.582 4.956 30 40 JJEB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 10029244 OGMLXQNSWUGMLN-GFCCVEGCSA-N 468.560 4.787 30 40 JJEB COc1cc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] 10911902 HKIHZHYAUJSKSD-LFVRLGFBSA-N 489.912 4.649 30 40 JJEB COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1Br 22573182 NRXLWXASDVLUOL-SNVBAGLBSA-N 464.410 4.642 30 40 JJEB CCOC(=O)c1c(C)oc2c1/C(=C/NCCc1ccc(OC)c(OC)c1)C(=O)c1ccccc1-2 100859178 PIRDYDOZFMFJEY-HKWRFOASSA-N 461.514 4.818 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1 102729904 VKZIXKMYQOUOSA-AYWGPLOBSA-N 462.502 4.715 30 40 JJEB C=CCOc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(Cl)cc3F)CC2)c2ccccc12 225928791 GRPVVZMPPYSIBE-UHFFFAOYSA-N 488.968 4.788 30 40 JJEB C=CCOc1ccccc1/C=C(\Sc1nnc(-c2cc(OC)cc(OC)c2)n1CC)C(=O)O 408634024 RCDIMHSNOVHROU-STZFKDTASA-N 467.547 4.765 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)OCC 408813955 GFMWENCTNOFZDF-QNGOZBTKSA-N 467.543 4.997 30 40 JJEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OCc1ccccc1 408887944 VEWSESNJLOOECV-MFKUBSTISA-N 458.967 4.939 30 40 JJEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OCc1ccccc1C 408926611 XEJQPZAKMHNKIY-AFUMVMLFSA-N 458.967 4.857 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(OCC(C)C)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409166791 GDOXULKTLUCQNH-VEDQWSTJSA-N 493.629 4.818 30 40 JJEB C#CCOc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OCC 409277510 CBUGYRJDSPYRGB-UHFFFAOYSA-N 482.378 4.749 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409341771 FMTDRKWKZJJQMH-HSZRJFAPSA-N 493.633 4.639 30 40 JJEB COc1ccc(/C=C2/N=C(SCC(=O)Nc3ccccc3C#N)N(c3cccc(OC)c3)C2=O)cc1 3340096 PFGPMCYIFUKNQX-ZVHZXABRSA-N 498.564 4.691 30 40 JJEB Oc1ccc(Cc2ccccc2)cc1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1 9310745 BCRZZESQLXBEAP-TURZUDJPSA-N 465.561 4.958 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccs1 9380615 ZOAUSMRLCANLOB-HSZRJFAPSA-N 463.555 4.860 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1 9547617 HHEOONDOQXWJSV-CMJOXMDJSA-N 462.502 4.673 30 40 JJEB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S/C2=N\c2ccccc2)cc1 9850826 QCKOQHLLPBLJRV-AOKXBXCXSA-N 463.534 4.995 30 40 JJEB CCOc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(C)cc2C)cc1OC 12529341 ZLKWKQPAFFODQX-MFKUBSTISA-N 498.561 4.866 30 40 JJEB N#Cc1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nc(N2CCOCC2)c2c1CCCC2 13592977 INIVYPSQDFLCBD-UHFFFAOYSA-N 477.417 4.706 30 40 JJEB Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O 14132781 HXTWOSQBVXPVJK-DEDYPNTBSA-N 484.581 4.881 30 40 JJEB Cc1c(Br)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br 14408846 ABJMEUVBPQRZBC-REZTVBANSA-N 458.066 4.782 30 40 JJEB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccccc3C#N)cc2)c1 18106653 YRTMJKLHGWNKNK-UHFFFAOYSA-N 479.627 4.639 30 40 JJEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc([N+](=O)[O-])c1O 18196095 KRCJAQRFONUZSC-QFIPXVFZSA-N 460.490 4.676 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 102497917 JTCATQZZDZHTFV-NPJIAGGLSA-N 472.541 4.889 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2Cl)cc1C 102517579 KPAVILHIMNYDNO-MRJHHRETSA-N 477.388 4.684 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccco1 102698146 PYUPTWAUIMEMHJ-CZNAVJSXSA-N 488.584 4.931 30 40 JJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(O)c2)c1 102730897 OTUBMBYFLGFCFD-MOBKVPTQSA-N 472.522 4.945 30 40 JJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)ccc1O 102882027 QNPMWDMEWQAQPR-XVTRYDTASA-N 485.536 4.736 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)c(C)c1 102928984 LOEQCZJGVRRKNC-MOBKVPTQSA-N 493.357 4.783 30 40 JJEB Cc1ccc(NC(=O)C(=O)[C@H](C(=O)/C=C\c2ccccc2)[C@H]2OC(=O)c3ccccc32)c(C)c1 104293874 YHYNNFTUUWTGOF-SRVFIASISA-N 453.494 4.621 30 40 JJEB CCc1nc(C)cc(NCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)c1O 118918359 FOBHGICENKVURL-XOAARHKISA-N 480.649 4.902 30 40 JJEB O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1N1CCC(CCCC2CCN([C@H]3/C(=N/O)[C@H]4CC[C@H]3C4)CC2)CC1 257345351 PWOVOQUQSFSBBG-ASBQNSEXSA-N 456.675 4.838 30 40 JJEB CCOc1cc(Cl)c([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408797387 RNVVRYPFQBXLJM-NRFANRHFSA-N 453.922 4.879 30 40 JJEB Cc1cccc(COc2ccc(/C=N/Nc3ncccc3[N+](=O)[O-])cc2I)c1 409098253 KTRNMHZJGHJQPG-FSJBWODESA-N 488.285 4.928 30 40 JJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O 409172194 CTYYRHKPUHQHFR-YDZHTSKRSA-N 487.512 4.951 30 40 JJEB C[C@@H](Oc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1)C(=O)O 409317484 UIPQIXGGLOZBKY-OAHLLOKOSA-N 498.377 4.941 30 40 JJEB CCOc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 4788000 GRPSTGVYAYQQKG-DQLWACAZSA-N 481.589 4.574 30 40 JJEB Cc1cc(C)nc(N/C(=N/C(=O)/C=C/c2ccccc2)NCCc2c[nH]c3ccc(F)cc23)n1 18077248 IKKKHINYOOAPTH-DHZHZOJOSA-N 456.525 4.554 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(=O)c2cccs2)c(OC)c1 19943694 IWVIQKCQSJHJMZ-QFIPXVFZSA-N 481.570 4.753 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3[N+](=O)[O-])c2c1 35164885 QGSUVDLLQFXYDH-VWLOTQADSA-N 497.507 4.906 30 40 JJEB CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)NC)CC(=O)N2CCC23CC4CC(CC(C4)C2)C3)cc1 100113412 RXHFXIQXXTVTLR-ZJBDFNQTSA-N 497.661 4.537 30 40 JJEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1cccc(F)c1 245231287 AXNLABOGSQCXJJ-VABKMULXSA-N 460.343 4.987 30 40 JJEB O=C(NCc1ccc(/C=N/c2ccc(OCc3ccccc3)cc2)o1)C(=O)Nc1ccccc1 408772693 FDLHMZFYHMCFSP-OGLMXYFKSA-N 453.498 4.864 30 40 JJEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1OCc1ccc(Br)cc1 408895625 NSNDZRLMUCKAEE-FOKLQQMPSA-N 457.284 4.786 30 40 JJEB CC/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)C(=O)N1CC 408931669 ORGMEFWLRROBET-IIEVRXRISA-N 473.982 4.678 30 40 JJEB COc1cc(/C=C2\S/C(=N/c3ccccc3C(F)(F)F)NC2=O)cc(OC)c1OC(C)=O 8398691 BUMZFBZAVNMKCX-YVLHZVERSA-N 466.437 4.540 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 8441459 SGCUAWMMHUEDKY-WVBBGBOVSA-N 477.557 4.556 30 40 JJEB CC#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@@]21C)OCCO5 8918112 RIJGHAHZKTWZNK-LAPJEGKHSA-N 491.672 4.775 30 40 JJEB biogenic N#Cc1c(NC(=O)CSc2nc3sccc3c(=O)n2-c2ccccc2)sc2c1CCCC2 8988189 OREMXTSPVBNFCM-UHFFFAOYSA-N 478.624 4.990 30 40 JJEB N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 9631716 PKUJRPFOWBPZSG-UHFFFAOYSA-N 457.534 4.929 30 40 JJEB COc1cccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 16736922 VPTFVLBHPXWARB-GNNUASRNSA-N 474.538 4.845 30 40 JJEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 32634395 XFAUWRPWFKJLQR-ZLRXHDJFSA-N 492.622 4.713 30 40 JJEB O=S(=O)(N/N=C1/C[C@@H](c2ccccc2)Oc2ccccc21)c1ccc(Br)cc1 33546655 VNWTYPOBKJWJPR-HFBCPUAESA-N 457.349 4.656 30 40 JJEB COc1ccc(C(=O)/N=C(\NC(=O)c2ccc(OC)cc2)SC2=C(O)CC(C)(C)CC2=O)cc1 34897740 TXZBPATXVXUTRW-UHFFFAOYSA-N 482.558 4.522 30 40 JJEB CCOC(=O)c1c(C)[nH]c(/C=N\NC(=S)NCc2ccccc2)c1Cc1cccc(Cl)c1 96840142 MDCHFQUEBRSTOK-DICXZTSXSA-N 469.010 4.742 30 40 JJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1ccc(Cl)cc1 408884993 ZOCUQLMJNYUDAR-FSJBWODESA-N 470.825 4.830 30 40 JJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)c(OCC#N)c(OC)c2)C1=O 409003543 SOADYNKSHVIWEO-AQTBWJFISA-N 470.934 4.795 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S1 409088978 IAPHYUFGCJCJGW-ZHZULCJRSA-N 469.534 4.753 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)C1=O 409091866 STABNYOSQKKTEM-PDGQHHTCSA-N 458.967 4.705 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)[C@@]2(NC(=O)c1cccs1)C(F)(F)F 2382204 KCXKMHROMQGRBF-OAQYLSRUSA-N 466.456 4.608 30 40 JJEB N#Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)sc2c1CCCC2 6552389 LOHJBLQORJVJBW-UHFFFAOYSA-N 476.583 4.581 30 40 JJEB O=C1OC(c2ccc(Br)cc2)=C(C(=O)c2ccccc2)C(=O)/C1=N/c1ccccc1 8384185 WNOCCHJMSSEIDX-QOMWVZHYSA-N 460.283 4.942 30 40 JJEB COc1ccc([N+](=O)[O-])cc1/C=C1/S/C(=N/N=C/c2ccc(Cl)cc2Cl)NC1=O 8427422 ACGKHXRJISVMES-ISPVLGMOSA-N 451.291 4.504 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)N2CCc3ccccc3C2)nc2scc(-c3ccco3)c2c1=O 8668800 JAQZHSLONMOBBO-MRXNPFEDSA-N 477.611 4.970 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc1OCC 8846033 KCBMXXQNYPJRHE-RUZDIDTESA-N 468.509 4.897 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2)cc1 8893127 CPXKOGVMGTUXPU-OAQYLSRUSA-N 464.543 4.950 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 9312985 KXXAUTXXRHBAEC-DWXRJYCRSA-N 469.537 4.840 30 40 JJEB biogenic N#Cc1ccccc1N/N=C1/C(=O)N(c2ncc(-c3ccccc3)s2)N=C1c1ccc([N+](=O)[O-])cc1 9659757 LCZTYIZWZJCWMW-BYNJWEBRSA-N 493.508 4.809 30 40 JJEB Cc1c(C#N)c(NC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)n(C2CCCC2)c1C 12263448 NWVSVVVPNNIVSP-QHCPKHFHSA-N 499.011 4.681 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1 12879168 NGKJHXYXCSJQPB-FPDMQFDYSA-N 450.575 4.676 30 40 JJEB biogenic N#CCSc1ccccc1NC(=O)COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1 13027396 COSVQAHKQZMWHK-ALOPSCKCSA-N 462.662 4.787 30 40 JJEB O=C1N/C(=N\c2ccccc2)S/C1=C\c1cc(Br)c(O)c(Br)c1 16451055 LBRPIXNVKKLUFC-JYRVWZFOSA-N 454.143 4.809 30 40 JJEB CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(OC)cc3)S(=O)(=O)c3ccccc32)c1 32984200 FAEFISNOFFWBFG-UHFFFAOYSA-N 463.511 4.522 30 40 JJEB COC(=N[C@@H](N(C)c1nc(-c2ccccc2)[n+](-c2ccccc2)s1)C(Cl)(Cl)Cl)OC 57291984 YDFGILSJMVRVDN-KRWDZBQOSA-N 486.832 4.868 30 40 JJEB C=CCOC(=O)c1cc(-c2ccc([C@H](c3c(O)n[nH]c3C)c3c(C)n[nH]c3O)o2)ccc1Cl 96193508 JPXYIYLTNPSMDW-UHFFFAOYSA-N 468.897 4.597 30 40 JJEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1 102169837 PETQMJYSLCAWTG-ZHHPLPSFSA-N 470.997 4.748 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1 102488957 FTRFLSMILDFPSJ-IUKMQXEJSA-N 489.572 4.583 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102861243 OFTUGGBHYSKBQZ-SBXHHDGASA-N 464.606 4.756 30 40 JJEB Cc1c(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)c(=O)n(-c2ccccc2)n1C 102892650 HCRTUAVLNDJMHU-ZZIWUOEGSA-N 499.954 4.764 30 40 JJEB CN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OCc2ccccc2)cc1 104120612 MCKPAYHUTOXDQZ-NRFANRHFSA-N 463.493 4.998 30 40 JJEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C)c3)c(I)c2)C1=O 409050604 XRJGWEZTFCLOPN-XDHOZWIPSA-N 489.334 4.848 30 40 JJEB Cc1nc(S/C(=C\c2ccc(OCc3ccc(C#N)cc3)c(Br)c2)C(=O)O)n[nH]1 409194577 PGARTISGIWWCMB-NVMNQCDNSA-N 471.336 4.544 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccccc1CC 409338140 DSVFGGOHKQMFSH-UHFFFAOYSA-N 452.580 4.653 30 40 JJEB C=CCN1C(=O)/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc23)C(O)=NC1=S 683788 PMVLPHKASCGXLO-HYARGMPZSA-N 453.523 4.943 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(C)s1 4766235 RZTXYKIQRPAKGN-WRPOGVCQSA-N 471.619 4.936 30 40 JJEB N#Cc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1 9028061 UOANEAATDLXQMC-OEAKJJBVSA-N 485.590 4.977 30 40 JJEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c1 9353981 CPXUXTHKXQVWMD-IQGLISFBSA-N 479.573 4.804 30 40 JJEB Cc1ccc(C)c(-n2ccnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)c1 9607808 SISADQHWBQSHDX-HXUWFJFHSA-N 463.607 4.689 30 40 JJEB C=CCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)nnc1-c1ccncc1 9867162 VWGGIGFJRKCSBS-JOCHJYFZSA-N 484.585 4.898 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc([C@@H](/C=N/OC)c2ncc(C(F)(F)F)cc2Cl)s1 12858729 XTSKFQNJKJFHMW-BCFXSHNWSA-N 469.938 4.610 30 40 JJEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OS(=O)(=O)c1ccccc1 13941895 FGJQZRKKRYSPMH-HZHRSRAPSA-N 453.545 4.909 30 40 JJEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1 17160109 ZFHDWHXOXINKMF-XMMPIXPASA-N 457.530 4.598 30 40 JJEB CC(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20135165 LYDIPOWJPDBUBB-SANMLTNESA-N 488.584 4.857 30 40 JJEB CCCCCCCNC(CCCN1C(=O)c2ccccc2C1=O)=C1C(=O)CC(C)(C)CC1=O 100157734 FSGFNNJFKQHZCN-UHFFFAOYSA-N 452.595 4.835 30 40 JJEB O=C1C(Br)=CC(=C2C=C(Br)C(=O)C(Br)=C2)C=C1Br 100180794 MPRSKYSFMYIXCU-UHFFFAOYSA-N 499.778 4.564 30 40 JJEB O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc(Br)cc1 101062532 JYEMFIDJTRTWKD-UYTDBDHRSA-N 459.296 4.671 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1C 102535972 UHDSVRGEIFPFMR-NXLSWJSLSA-N 450.579 4.547 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1ccccc1O 408599915 OGGRJFLAEWLHFZ-UHFFFAOYSA-N 463.588 4.999 30 40 JJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccccc1F 408751112 WODKOXKTGKNXMQ-VROXFSQNSA-N 475.274 4.925 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)S2)cc1 408758295 ILQGQDYZMCCLBC-HAHDFKILSA-N 473.554 4.913 30 40 JJEB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)c(Br)cc1OCC#N 408785201 ZRPXQNHSTLKSKS-AFHVAHMMSA-N 488.407 4.912 30 40 JJEB Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(C)n1-c1ccc2c(c1)OCO2 408794516 JLKDDTOTVUEFPW-XVORJIPXSA-N 475.526 4.755 30 40 JJEB COc1cccc(/C=C2\SC(=Nc3ccccc3)NC2=O)c1OS(=O)(=O)c1ccc(C)cc1 408889056 BEVSVOYGRMROPI-QNGOZBTKSA-N 480.567 4.663 30 40 JJEB NC(=S)N/N=C/c1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1 408897786 UAPABBDHRCRWOV-IFRROFPPSA-N 477.609 4.611 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)c(C)c1 408988451 DMVXZHDGFDUGMG-UYRXBGFRSA-N 474.571 4.915 30 40 JJEB O=C(O)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1 409233722 WHFDMGQPLUVQOA-GJCAZTCFSA-N 473.554 4.959 30 40 JJEB COc1cc([N+](=O)[O-])ccc1-c1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)o1 409303012 GIWUMVCDJOBGJU-UHFFFAOYSA-N 483.278 4.526 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)c(Cl)c1 409353766 RCTFEZOCCIVZQA-UHFFFAOYSA-N 485.283 4.778 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1cccc2ccccc12 1528849657 HUSZMYBYCYCRQN-NSOAOZHLSA-N 478.548 4.814 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2792833 RVQBDHQEBDXGSM-SBUREZEXSA-N 482.558 4.598 30 40 JJEB COC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 8974544 PJPFYYLRXGXFRX-HQQJGFCBSA-N 479.492 4.528 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3)[C@@H]2c2cccs2)nc1C 8984701 JLNZYFYUTDNNJP-SFHVURJKSA-N 498.582 4.871 30 40 JJEB N#Cc1ccccc1N/N=C1/C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccc([N+](=O)[O-])cc1 9144636 IKAAUBFFUUSVSS-BYNJWEBRSA-N 493.508 4.809 30 40 JJEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 9243113 RJGLNLRHLPIHNH-NRFANRHFSA-N 476.554 4.995 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C1=O 9258974 RIZIJICSZBZHMH-WOJGMQOQSA-N 473.304 4.606 30 40 JJEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2C)O/C(=C/c2cn(C)c4ccccc24)C3=O)cc1 9422496 HYHHCWPBVKVENQ-ZVHZXABRSA-N 475.522 4.879 30 40 JJEB CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Cl)c(Cl)c1 9851563 WNNKFGJGKORMPA-UVPKWBSNSA-N 466.346 4.672 30 40 JJEB CCOc1cc(C#N)ccc1OCC(=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 10908818 OCYSKOSRETVOGQ-UHFFFAOYSA-N 470.504 4.644 30 40 JJEB COc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)CC1 14196325 GNEDZRXVAQEJEM-SFHVURJKSA-N 466.651 4.540 30 40 JJEB Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ncc(Cc2ccc(Br)cc2)s1 24050813 VGXXXRJULOMVSP-UHFFFAOYSA-N 472.412 4.795 30 40 JJEB CCOC(=O)Cc1ccc(/N=C/c2ccc(Sc3nc(=N)ss3)c([N+](=O)[O-])c2)cc1 100218507 YNQQRVFWGOVWGD-MWGQCEDWSA-N 460.562 4.600 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 102735165 CPBJEEVCZKVDDL-CIKQMSCWSA-N 470.481 4.540 30 40 JJEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(N)=O)cc2)C2=C1CC(C)(C)CC2=O 409265985 VNOWBCXTLHQVGJ-UHFFFAOYSA-N 464.606 4.646 30 40 JJEB C#CCOc1c(Cl)cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC 409306667 PUSYWQRTOKNDIY-UHFFFAOYSA-N 488.769 4.668 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(CC(C)(C)CC3=O)N2c2cccc([N+](=O)[O-])c2)cc1OC 1072360 SJOFYBDBKAFSIJ-SFHVURJKSA-N 450.491 4.776 30 40 JJEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 2704318 KQCOPDFZKNJMCI-VWLOTQADSA-N 467.477 4.832 30 40 JJEB C/C(=N\Nc1nc(Cl)c(Cl)cc1Cl)c1ccc(S(=O)(=O)NCc2ccco2)cc1 8692570 IAVAHQKMMCFZDG-BHGWPJFGSA-N 473.769 4.949 30 40 JJEB COc1cc(/C=C/C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc(Cl)c1OCC(C)C 9254084 VBBIIACUKGNUHR-SQRWCISFSA-N 462.955 4.581 30 40 JJEB C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc12 9459295 YRWFPOQVLXIBAB-ROZPFKJRSA-N 480.547 4.939 30 40 JJEB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccccc2)cc1 9851061 YMHXQTWTYIBEBZ-UGSMRDLSSA-N 489.553 4.554 30 40 JJEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)/C=C/c3cc(F)cc4c3OCOC4)c2)c1 12868646 QKOYWUAIUHOIEK-ZHACJKMWSA-N 457.457 4.531 30 40 JJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 14133283 ZALCITHGRYXCOL-UHFFFAOYSA-N 473.942 4.644 30 40 JJEB COCC/N=c1\scc(-c2ccc(C3CCCCC3)cc2)n1/N=C/c1ccc(O)c(O)c1O 15980895 MTKFFYDTPCLIBG-YHIPXSEISA-N 467.591 4.810 30 40 JJEB CCc1nnc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)s1 30823045 DPNGAYWRWZTADA-JOCHJYFZSA-N 465.604 4.781 30 40 JJEB COc1ccc(C(=O)Nc2cccc(C(=O)C3=Cc4cc(OC)c(OC)cc4CCN3C)c2)cc1 62001465 OSBXGIWGTVRFMK-UHFFFAOYSA-N 472.541 4.676 30 40 JJEB biogenic COC(=O)c1ccc(/N=C(\C)c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)cc1 96026167 CDZYILOQUSGRCO-OPEKNORGSA-N 460.437 4.721 30 40 JJEB CCN1C(=O)/C(=C/c2cc(I)c(O)c(OC)c2)S/C1=N/c1ccccc1 101510017 GQHHRHLEWIIWCT-DDRRTAJHSA-N 480.327 4.629 30 40 JJEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102770895 ZECLMPHUAZQMKE-HUPAGYGUSA-N 485.584 4.842 30 40 JJEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 104133280 AILSCNGZGACCNH-MRJHHRETSA-N 464.861 4.883 30 40 JJEB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2cccc(C(F)(F)F)c2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 106340726 COVIEYRRXPUUBC-PWRODBHTSA-N 498.457 4.703 30 40 JJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 408588105 HVWFPMJTNBAJSV-FBQAXUCLSA-N 454.357 4.788 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@H](C)CC 409285295 WEYSYVMARZCLTO-CQSZACIVSA-N 458.356 4.790 30 40 JJEB CNCc1cc(C)nc(SC2=NC(C)=C(C(=O)Nc3ccccc3)[C@H](c3ccccc3)N2)c1C#N 409331360 BRSKMGGYNVYLFV-DEOSSOPVSA-N 482.613 4.686 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3c(Cl)cccc3C(F)(F)F)nnc12 3300059 NUAXLCZLZQFVML-UHFFFAOYSA-N 493.898 4.633 30 40 JJEB COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)c(OC)c3)S2)cc1 6181709 JXIULDNKNURUQK-UCQKPKSFSA-N 490.537 4.873 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc(F)cc1 8741014 DWNCDXREAGQZEF-NXLSWJSLSA-N 468.569 4.685 30 40 JJEB CC(C)(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O 8990888 KWWZGJVBWHMXAF-UWVJOHFNSA-N 489.318 4.652 30 40 JJEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9358644 CYTZCLARTNWOLR-JOCHJYFZSA-N 466.490 4.937 30 40 JJEB C=CCn1c(C)cc(C(=O)COC(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)c1C 9603233 LLBZZJGAORKFBI-UHFFFAOYSA-N 497.595 4.602 30 40 JJEB CCC(=O)C1=C(c2ccc(OC)c(OC)c2)N(C(=O)CC)n2c(nnc2-c2ccc(Cl)cc2)S1 9737550 ZJUWIKDGRHCSKO-UHFFFAOYSA-N 498.992 4.944 30 40 JJEB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCCC4)cc2)C1 9781706 YQIZGZNEYNSACJ-IAGOWNOFSA-N 471.648 4.808 30 40 JJEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3c(O)ccc4ccccc34)c([N+](=O)[O-])c2)cc1 12532611 MDNQZBAWKKUCHU-MFKUBSTISA-N 492.513 4.709 30 40 JJEB CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 19848174 YBAYLPQHMSKZGH-YIGJPRQDSA-N 465.571 4.538 30 40 JJEB COc1ccc(-n2c(N/N=C\c3ccc(F)cc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 31829610 SVWVJVIFOLYQEY-WKIKZPBSSA-N 478.549 4.892 30 40 JJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C)c(C)c1 33850859 YVDTUGLMSVBFDS-MXAYSNPKSA-N 493.476 4.592 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)n(C[C@@H]2CCCO2)c1C 35392628 ATYXCMREPGKDCE-LVXARBLLSA-N 474.630 4.803 30 40 JJEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 95346149 PITMAVAPCBOBPD-SIBVEZHUSA-N 485.584 4.999 30 40 JJEB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(CC#N)cc1 226055777 VQMUXHVVZJXGBC-UHFFFAOYSA-N 469.950 4.533 30 40 JJEB C#CCOC(=O)/C=C/c1ccc(OCc2ccccc2Cl)c(I)c1 226333630 ZQFXBDPGIVARAB-CSKARUKUSA-N 452.675 4.713 30 40 JJEB O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1cccc(Br)c1 408748362 CNPIDXYIALZWQV-RIYZIHGNSA-N 485.144 4.945 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc1OC 408875881 LYKAHXUJZVONBJ-UNOMPAQXSA-N 487.375 4.678 30 40 JJEB COc1cc(OC)c(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c(OC)c1 409092584 VODKHKSNGUWWAH-WGARJPEWSA-N 454.548 4.926 30 40 JJEB CCOC(=O)c1cc(-c2ccc(/C=N/Nc3nc(C)cc(COC)c3C#N)o2)ccc1Cl 409202431 QOAVPHDKOKZFHO-RPPGKUMJSA-N 452.898 4.944 30 40 JJEB C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1ccccc1Cl 409402877 GKWVWUHFOLVMAB-BYIOMEFUSA-N 476.960 4.797 30 40 JJEB Cc1sc2nc(SCC(=O)Nc3cccc(C#N)c3)n(Cc3ccccc3)c(=O)c2c1C 2619042 CJLOKGGFOIKGJF-UHFFFAOYSA-N 460.584 4.726 30 40 JJEB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)Nc1sccc1C#N 9206414 MSCDXHBUESGVQQ-AWEZNQCLSA-N 475.555 4.715 30 40 JJEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3c(F)cccc3Cl)c([N+](=O)[O-])c2)cc1 9335525 LTKVMZAHSFLFIS-FSJBWODESA-N 478.889 4.643 30 40 JJEB Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)n1C 9618442 QGTSYZHSRIACGB-UHFFFAOYSA-N 478.553 4.592 30 40 JJEB CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1cccc(F)c1 9850484 JVODNEKNDNLDPH-JJXNMMKVSA-N 450.333 4.568 30 40 JJEB C=CCNC(=O)c1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccc(C)cc4)N3C2=O)cc1 12882009 BWGHTRXGICQAAR-AHKZPQOWSA-N 490.563 4.875 30 40 JJEB biogenic C=CCn1c(S[C@H](C)C(=O)N2CCc3ccccc32)nc2sc3c(c2c1=O)CCCCC3 13133989 JJGKYXUZAKKPDD-MRXNPFEDSA-N 465.644 4.983 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 24081070 UJCNVSFCNCFOOG-VWLOTQADSA-N 462.590 4.823 30 40 JJEB N#Cc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccccc3F)c2)cc1 33264987 LBKVOCHNHQWQFX-UHFFFAOYSA-N 485.544 4.544 30 40 JJEB CN1C2=C(C(=O)CCC2)C(c2cccc(OCC(=O)Nc3ccc(F)cc3)c2)C2=C1CCCC2=O 33793279 YZFMWSGPZXFKKR-UHFFFAOYSA-N 474.532 4.886 30 40 JJEB Cc1ccccc1N1O[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@@H]1c1cccs1 102863272 ODKVWSKHQDRQMD-FSSWDIPSSA-N 475.595 4.920 30 40 JJEB C#CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 226341571 MPWFMNWDICJNSF-VMPITWQZSA-N 450.672 4.779 30 40 JJEB C#CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2ccc(OCCCC)cc2)C1=O 408901628 ZGZSJKHXZYICGD-MOHJPFBDSA-N 468.509 4.697 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(O)c(Cl)c2)C1=O 409053105 XIRHSFNDCQFFLB-YBEGLDIGSA-N 464.326 4.561 30 40 JJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCC#N 409405415 UOGZDLKRPHNDKX-UHFFFAOYSA-N 489.329 4.619 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(Cl)c1 4787640 OZYPKJLMFYRROA-UPNLOYSTSA-N 471.981 4.829 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 9042918 MCPOYXDSHCDIOX-AYWGPLOBSA-N 486.996 4.511 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC(C)C)cc1 9177949 ORZVEJGMBRVELU-AYWGPLOBSA-N 470.997 4.891 30 40 JJEB N#Cc1c(COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cn2ccccc12 9314003 MHVWGVDTQYDDCM-UHFFFAOYSA-N 474.860 4.982 30 40 JJEB COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1 11869046 DHECMQLVECLGLG-FBHDLOMBSA-N 462.454 4.556 30 40 JJEB biogenic CCCCCCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc(OC)c3)S2)cc1OC 12042393 KZPHPPSZAUNLQZ-NWJFTTBMSA-N 469.607 4.827 30 40 JJEB Cc1c(C#N)c(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)n(Cc2ccccc2)c1C 15029724 NZTLIAAMWQYWSC-QFIPXVFZSA-N 462.619 4.706 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OC(C)C)cc1 20229752 UFFROAPVAROSBL-JOCHJYFZSA-N 456.608 4.846 30 40 JJEB COc1ccc(CN(Cc2ccco2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)cc1 35361956 ZBOSXLVPZSYSOY-UIJOQHLPSA-N 465.590 4.817 30 40 JJEB biogenic CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1)[C@@H](C)c1ccc(C#N)cc1 40135384 NMCIXNDCYVBTAB-FQEVSTJZSA-N 455.562 4.868 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1Cl 102506151 UEKHLSYICLUMBV-MRJHHRETSA-N 486.355 4.711 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3cccc(Cl)c3)ccc2O1 102590147 FLNPSZSOFKDRKE-GHZOWXKBSA-N 452.919 4.746 30 40 JJEB C#CCOc1ccc(Br)cc1/C=C1\C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C 409034852 IKAZZBSOQODQGO-WQLSENKSSA-N 485.206 4.963 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)OC)cc2C)o1 409279115 GTCMZESEIUNJFC-UHFFFAOYSA-N 494.345 4.959 30 40 JJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)cc1 1081801479 BYXCAUHQDAOTDI-DOUQRPAJSA-N 494.455 4.637 30 40 JJEB CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2)c2ccccc2S1(=O)=O 2359264 KYLMCGQHJCJJMA-UHFFFAOYSA-N 474.582 4.863 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2scc(-c3cccs3)c2c1=O 2886865 FCJXJBOJCCBAQZ-UHFFFAOYSA-N 497.623 4.875 30 40 JJEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 8723918 AYYPWGYDHICGQH-UHFFFAOYSA-N 482.462 4.706 30 40 JJEB COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1OC 9075858 IQNWTFPORNMZML-MLNTVTBVSA-N 489.597 4.907 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2ncnc3sccc23)n(Cc2ccc(F)cc2)c1C 9575961 GIBZPPDNQURGFF-UHFFFAOYSA-N 451.552 4.900 30 40 JJEB Cc1ccc(-n2ccnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)cc1C 9731688 IIWFGHDQPNPRJX-OAQYLSRUSA-N 463.607 4.689 30 40 JJEB COc1ccc(N2COc3ccc4c(c3C2)O/C(=C\c2cc(OC)c(OC)cc2OC)C4=O)cc1 13724905 SQBDHFMZBRFAMM-ROTLSHHCSA-N 475.497 4.694 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccc(OC)cc2)cc1C 16729658 UKKSFEUMKOZLNB-VWLOTQADSA-N 480.605 4.713 30 40 JJEB Cc1ccc(CNC(=O)c2cccc(-n3ccnc3SCC(=O)Nc3ccc(C#N)cc3)c2)cc1 33037932 HSFGXTGCUBYNOZ-UHFFFAOYSA-N 481.581 4.713 30 40 JJEB COc1ccc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(-c4ccccc4)nc(=O)c32)c1 44974112 XMFXBCMWEOVANN-NRFANRHFSA-N 457.530 4.655 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1OC(C)C 102558625 FGGYJJIADFVKEI-GNOCETLISA-N 450.535 4.713 30 40 JJEB CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 102878668 HQJDJFAGLNGJAP-SBXHHDGASA-N 459.498 4.729 30 40 JJEB C=CCSc1nnc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)s1 223781033 BTEKSCNAPOTOKO-UHFFFAOYSA-N 466.997 4.523 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1OC 408801967 XILNYYWCJQZGDL-XQNSMLJCSA-N 484.508 4.505 30 40 JJEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 409067705 PNCVSVLWVHKIMD-WOJGMQOQSA-N 476.913 4.728 30 40 JJEB CN1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409168453 MOIPUTXEFCVOMK-GUYNSBPLSA-N 463.603 4.690 30 40 JJEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)ccc1OCC(N)=O 409218140 HLIJKEABRYNBFS-UHFFFAOYSA-N 457.954 4.604 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)=O)c(OC)c1 409282251 OGJIIHLAXURXFE-UHFFFAOYSA-N 492.757 4.581 30 40 JJEB CCOc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(OCC)c1 409294619 BKTQIUQQAUDLFL-UHFFFAOYSA-N 458.356 4.962 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409345718 NDPPXZDJQBIQLS-JOCHJYFZSA-N 463.607 4.630 30 40 JJEB C/C=C1/C[N@+]2(CC(=O)c3ccc(OC)c(OC)c3)CC[C@@]34C(=Nc5c(O)cccc53)/C(=C/O)[C@H]1C[C@@H]42 524730588 OGJVDDKSNFNIPQ-VWJITSHSSA-O 487.576 4.627 30 40 JJEB biogenic COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 8934814 CSCOFSRZKKLHKJ-VWLOTQADSA-N 473.525 4.533 30 40 JJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9360755 NVAQNDSXLYTWLI-NRFANRHFSA-N 452.463 4.546 30 40 JJEB COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nccs2)cc(OC)c1OC 9463567 ONNLFYFFKAZJFP-FQEVSTJZSA-N 492.509 4.698 30 40 JJEB C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3c[nH]c4ccc(OC)cc34)c(=O)oc2c1 12894951 XKGCICYXWJWGSL-UHFFFAOYSA-N 474.557 4.838 30 40 JJEB biogenic COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nc(C)c(C)s2)[C@@H]1c1cccnc1 13722140 QMACMAMJTNLBJI-GOSISDBHSA-N 455.923 4.600 30 40 JJEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 13842026 AWCCFSSCTLCBDR-UHFFFAOYSA-N 494.360 4.989 30 40 JJEB CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 15837066 BDAXWNHGIAPYRL-SSOJOUAXSA-N 470.525 4.582 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 16806146 SHLDBJZXEPVDEM-RUZDIDTESA-N 488.540 4.666 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(OC)c(Br)c2)S/C1=N\c1cccc(C(=O)O)c1 34261691 AXYSZBJGWPJPLR-SOPDTMHMSA-N 461.337 4.780 30 40 JJEB CC(C)(C)OC(=O)N1CCN(c2ccc(/C(N)=N/OC(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1 63111074 GGQVAKPEOXOIDT-UHFFFAOYSA-N 480.609 4.519 30 40 JJEB COC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1OC 96483501 VSKSBIJHOFOJIT-WBYAUDGUSA-N 478.526 4.644 30 40 JJEB O=C(NC(Nc1cccc([N+](=O)[O-])c1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F 97949790 RWYXBOIOBWXACR-UHFFFAOYSA-N 481.193 4.685 30 40 JJEB CC1(C)[C@H]2CC[C@@]1(C)/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S1)C2 100848753 XXWMHCISGMYXJS-HYRXEGICSA-N 466.529 4.824 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccs2)cc1C 102873957 BJRRYFKMQWMHHA-ZHHPLPSFSA-N 470.635 4.999 30 40 JJEB COc1cc(/C=C/C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)ccc1OC(F)F 103018962 BABIXFORZMICMJ-AXBPCONUSA-N 457.473 4.734 30 40 JJEB Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 408720631 AQTLCCHDFGUWBC-GATIEOLUSA-N 495.330 4.617 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OCC)c1OC 408765557 MCBBQZXRPRMGAT-LDADJPATSA-N 499.361 4.560 30 40 JJEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccccc1 408937750 OMZXQGCEZDCSEF-CXUHLZMHSA-N 463.271 4.585 30 40 JJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3ccccc3)c(Br)c1)[C@H]1C=C[C@H]2CC1 409144009 XGGPCKRPOYHFMD-OAUYOWIPSA-N 465.347 4.559 30 40 JJEB COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OC(C)C 409292173 SJAUDDVXSNXVCJ-UHFFFAOYSA-N 464.747 4.799 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409357433 IDUZWLNPDTUKOP-MRXNPFEDSA-N 469.998 4.648 30 40 JJEB C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409359023 MDBXRGWKEMJEBJ-AUSIDOKSSA-N 477.634 4.561 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(N(CC)CC)cc2)C1=O 2089257 IDAIDJNSYDOPKJ-PGMHBOJBSA-N 464.587 4.703 30 40 JJEB COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(Cl)cc3)c3nc4ccccc4nc32)c1 2439328 LOJYPSMBECGARH-MZJWZYIUSA-N 491.960 4.544 30 40 JJEB COc1cc(/C=N/OCC(=O)Nc2ccc(OC(F)F)cc2)ccc1OCc1ccccc1 2650309 VMGUYXNMCYHGEQ-MZJWZYIUSA-N 456.445 4.865 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C1=O 9258956 MHMVGUWYQZGYGQ-KEBDBYFISA-N 483.343 4.578 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1Cl 9359715 CAAKUWDTOZXBTK-HXUWFJFHSA-N 464.345 4.925 30 40 JJEB O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H]1c1ccc(O)cc1)c1ccco1 9403637 FIDPGDIQZABCRS-LJQANCHMSA-N 491.550 4.912 30 40 JJEB C=CCN(C(=O)c1cccc(S(=O)(=O)N(CC)CC)c1)c1nc(-c2ccccc2)cs1 9508286 FRUPGBQMYVHICC-UHFFFAOYSA-N 455.605 4.673 30 40 JJEB Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 9711799 UBMKZERHMRCUEP-ZVHZXABRSA-N 459.487 4.926 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccn3)c2C)nnc1[C@@H]1COc2ccccc2O1 12534856 HULRGMQEQGLVMO-QHCPKHFHSA-N 487.585 4.754 30 40 JJEB COc1cc(/C=C2\S/C(=N/c3ccccc3C)NC2=O)cc(Br)c1OCC#N 13914337 FLBIXQDMYPTBLE-BOPFTXTBSA-N 458.337 4.560 30 40 JJEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1c(C)cccc1[N+](=O)[O-] 18286563 AFKDZNXMCWJKAG-HKOYGPOVSA-N 454.899 4.871 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20230271 SYOMUYWELFXTDK-DEOSSOPVSA-N 450.579 4.786 30 40 JJEB Cc1cccc(N2C(=O)C[C@@H](N(Cc3c(C)nn(C)c3C)/C(S)=N/c3ccc(Cl)cc3)C2=O)c1 101708135 ZWHZNUCFRSMDQO-JOCHJYFZSA-N 496.036 4.750 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)s1 223240187 ZPTZCKKMYNJEIE-UHFFFAOYSA-N 466.997 4.523 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)S2)cc1 408760786 FYKSVTWNXMYWDR-BKUYFWCQSA-N 475.482 4.714 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C1=O 409078297 HUDNPXSINPFNJJ-WJDWOHSUSA-N 476.348 4.667 30 40 JJEB COC(=O)c1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 677338 SOFQBYPDYXQNJD-DEOSSOPVSA-N 459.542 4.821 30 40 JJEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3)nc(Nc3ccccc3)n2)cc1 8402727 IQBDUZMSQWXMKW-OEAKJJBVSA-N 471.437 4.621 30 40 JJEB CCOc1cc(Br)c([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 9113473 UUWZMZDMRCVHTM-FQEVSTJZSA-N 484.346 4.598 30 40 JJEB COc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(C)cc1C 9491397 COEDVRIYFQMISK-UHFFFAOYSA-N 498.612 4.994 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cccc(OC)c2OC)cc1OC 13571622 OLTHPNNCZZOSHP-UPCLLVRISA-N 476.529 4.976 30 40 JJEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccccc1 15922016 ZZQWILLEGNLIOI-UHFFFAOYSA-N 480.538 4.591 30 40 JJEB COc1ccc(/C(=N/NS(=O)(=O)c2ccc(C)cc2)c2ccc(OCC(C)C)cc2)cc1 16310032 MIENDESJFFOVSM-QPLCGJKRSA-N 452.576 4.769 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(CC)CC)c1 20191911 MZLNEGKMLNPKNL-HSZRJFAPSA-N 468.981 4.825 30 40 JJEB N#CCn1c(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)nc2scc(-c3ccccc3)c2c1=O 57332273 QHVSODAZGFRBCM-NRFANRHFSA-N 484.581 4.757 30 40 JJEB C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1OCC 59135489 PLUFKKXWOOVZEK-MHWRWJLKSA-N 487.281 4.506 30 40 JJEB COc1cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)ccc1OC(=O)c1ccc(F)cc1 59597027 NESGSNDQHIYFFG-UHFFFAOYSA-N 477.455 4.847 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1 102893589 UQLXSRDIONKNNJ-ONQGDUAMSA-N 499.563 4.911 30 40 JJEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 408595295 LZGBMAGAPNOQAS-UHFFFAOYSA-N 474.542 4.656 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCc1cccc2ccccc12 408902204 LTXRFHUEQSDDRI-LFVJCYFKSA-N 498.604 4.969 30 40 JJEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C(=O)NC1=S 408903603 UENFVAZWXHHFAX-RIYZIHGNSA-N 465.333 4.524 30 40 JJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 408928405 AWAUQIIIWKNGOO-NWJIYFRJSA-N 461.927 4.758 30 40 JJEB C=CCn1c(SCC(=O)NCCc2ccccc2)nc2sc(-c3ccccc3)cc2c1=O 948838 POUGDJODBMXLME-UHFFFAOYSA-N 461.612 4.762 30 40 JJEB C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccc(C(C)(C)C)cc1 2626851 YZLSCDDHFNYERO-UHFFFAOYSA-N 461.591 4.506 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1F 4762011 UCECTPQPSJGOAW-AECOYVPUSA-N 469.553 4.705 30 40 JJEB Brc1ccccc1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1 6473863 AZJODWJKWZIRCJ-HZHRSRAPSA-N 452.360 4.814 30 40 JJEB CC1(C)SC(=S)N(/N=C/c2ccccc2O)[C@H]1N(O)C(=O)Nc1ccc(Cl)cc1 8951435 MTZXKUFKUGXGGR-XYHOIZSOSA-N 450.973 4.741 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc4ccccc4n2[C@@H]3c2cccnc2)cc1OC 9243504 HWSMKQWYEDMHKF-HFJWLAOPSA-N 452.514 4.864 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)c(Cl)c1 9380704 IJIGOSDRHKRQKS-IBGZPJMESA-N 450.318 4.535 30 40 JJEB C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2sc3c(c2c1=O)CC[C@H](C)C3 9468008 NNXZZQIOILCNKU-LBPRGKRZSA-N 469.632 4.891 30 40 JJEB Cc1c(-c2ccccc2)sc(NC(=O)COc2ccc(C#N)cc2Cl)c1C(=O)N1CCOCC1 9579771 MABJYBOSVLMTDQ-UHFFFAOYSA-N 495.988 4.739 30 40 JJEB CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3cccc(C(F)(F)F)c3)N(C)C2=O)c1 9850201 BSDQBBHHYQENJS-YIGGXCJMSA-N 451.470 4.694 30 40 JJEB COc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)ccc1OCc1cccc(C(=O)O)c1 12648379 MGWJMTARNZAPFS-HMAPJEAMSA-N 460.511 4.864 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl 20263425 GUVDXRHLTQTBMA-JOCHJYFZSA-N 456.970 4.612 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC=C)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 24081249 RHKFORNIPNXYRY-SANMLTNESA-N 490.600 4.655 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Br)c2)cc1 85892437 XYBJDYDVMGCNIG-OAQYLSRUSA-N 480.362 4.623 30 40 JJEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 96309650 WJPRRPKPLASWDU-DEOSSOPVSA-N 487.556 4.578 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 102493698 CMDDMORYSRSDPF-NPJIAGGLSA-N 489.524 4.737 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC 102541967 JOEQVBSFCHPCMM-IUKMQXEJSA-N 489.572 4.501 30 40 JJEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1 102882796 SSQMDHCJKLABEX-CIKQMSCWSA-N 459.498 4.624 30 40 JJEB C#CCOC(=O)/C=C/c1cc(Br)c(OCc2ccc(Br)cc2)c(OC)c1 226337166 JTYHKKWLONCHOM-RMKNXTFCSA-N 480.152 4.989 30 40 JJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1ccc(Cl)cc1Cl 408764247 QUPKPKNDQPVKRJ-PLUZNORWSA-N 497.378 4.968 30 40 JJEB CCOc1cc(/C=C2\SC(=Nc3ccc(OC)c([N+](=O)[O-])c3)NC2=O)ccc1OCC(C)C 408991931 RMWMEEPOIBGFSZ-NHDPSOOVSA-N 471.535 4.929 30 40 JJEB C=CCc1c(OCc2ccccc2)ccc2c1c(S(=O)(=O)c1ccc(C)cc1)cn2S(C)(=O)=O 1083959 QBWFCIJZIRHNGI-UHFFFAOYSA-N 495.622 4.898 30 40 JJEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc([N+](=O)[O-])c1 1434624 QICOLYFRIZTQQN-AVRWGWEMSA-N 476.529 4.917 30 40 JJEB COc1ccc(Nc2nc(N/N=C/c3ccc(OC)c(OC)c3)nc(Nc3ccccc3)n2)cc1 8872843 ILAYOIKTNHKPNT-WGOQTCKBSA-N 471.521 4.831 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Br)cc2)c1 8996412 XVHXPTIWUNKUQY-FQEVSTJZSA-N 465.303 4.636 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC 9008233 LSJCXBMQMVKOKX-HXUWFJFHSA-N 468.506 4.699 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(OC)c(OC)c2)cc1C 9359602 ZFCKYRVYFCOBDX-RUZDIDTESA-N 497.588 4.806 30 40 JJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1C 9500095 GHQLQTGAPPAWLN-UHFFFAOYSA-N 473.396 4.845 30 40 JJEB CCOc1c(Cl)cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1OC 9789289 WFLHWRGLXNZJOU-MDWZMJQESA-N 451.972 4.674 30 40 JJEB C=CCN1C(=O)[C@@](O)(CC(=O)c2c(C)c(C)c(C)c(C)c2C)c2cc(Br)ccc21 10059125 PGUCNXJPFOPJTQ-XMMPIXPASA-N 456.380 4.984 30 40 JJEB CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N\Nc1cccc(Cl)c1C 12275853 VSOWCAQMJXUHHS-MOHJPFBDSA-N 454.899 4.871 30 40 JJEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1 19898588 NPLYUEVLWYUSJT-FQEVSTJZSA-N 474.319 4.998 30 40 JJEB Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cnn1-c1ccccc1 20192942 LQWDWLBQOPMURZ-QFIPXVFZSA-N 499.398 4.627 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 20263428 GUVDXRHLTQTBMA-QFIPXVFZSA-N 456.970 4.612 30 40 JJEB C=CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)c1cn(CC)c2ccccc12 57291696 PUUABZZBJQSZFV-UHFFFAOYSA-N 489.601 4.604 30 40 JJEB CCCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(C)cc2)n(C)c1=O 101461960 ULKDNMPCNRBHPD-UHFFFAOYSA-N 451.615 4.888 30 40 JJEB CCOC(=O)c1sc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)c(C#N)c1C 408573834 ORGORNMOPQXCDE-ZRDIBKRKSA-N 465.556 4.891 30 40 JJEB Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)C2=O)cc1 408780332 BATUIVMSAUCDPW-RGVLZGJSSA-N 458.543 4.619 30 40 JJEB Cc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 408949923 SVRCTRZPINSEFY-WGARJPEWSA-N 481.961 4.911 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc1OC 409359876 NYEQHNWJBJIBHA-FYJGNVAPSA-N 452.532 4.552 30 40 JJEB Nc1c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc2n1/N=C/c1ccncc1 2235219 ITEULJYHWPYOFA-KKMKTNMSSA-N 497.367 4.584 30 40 JJEB CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 3639451 HXMKZNQBTSRVOB-MHECFPHRSA-N 496.585 4.986 30 40 JJEB COc1cccc(OCCCOc2c(/C=N/NC(=S)Nc3ccccc3)cccc2OC)c1 4107675 UMNRILGTMSIHDD-NLRVBDNBSA-N 465.575 4.872 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1 8817656 WWJCPVMMONSPEZ-DEOSSOPVSA-N 458.514 4.656 30 40 JJEB Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 8836135 KLCAZKKQSCPMDH-WKULSOCRSA-N 454.921 4.632 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 8859872 NQLKWHOAPHRYFQ-RUZDIDTESA-N 488.540 4.666 30 40 JJEB COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O 9280995 DKWOLZGBSVLMAR-VWLOTQADSA-N 488.540 4.609 30 40 JJEB CCN1CCN(c2ccc(/N=C/c3cc(Br)c(O)c(Br)c3O)cc2)CC1 9934835 RDARBOIQVIYSED-WSDLNYQXSA-N 483.204 4.515 30 40 JJEB C=CCn1c(SCC(=O)N2CCC[C@@H]2c2cc(OC)ccc2OC)nc2sc(C)c(C)c2c1=O 12754994 UZESIXHFJIPYJF-LJQANCHMSA-N 499.658 4.734 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nc5ccc(F)cc5s4)[C@H]3c3cccnc3)ccc2O1 13282769 GABCEJYYHWXBPB-XMHCIUCPSA-N 487.512 4.937 30 40 JJEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Br)cc1)c1ccc2c(c1)OCCO2 16741261 NHMAEXWCOXFUBN-OAQYLSRUSA-N 496.313 4.592 30 40 JJEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccnc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 20058889 LGMMLDJSZHYRGQ-MHECFPHRSA-N 456.571 4.847 30 40 JJEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 32504388 FDBPJRXLRTZVTL-KDAGDKNYSA-N 458.605 4.517 30 40 JJEB COc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)C[C@@H](c3ccccc3)CC4)C2=O)cc1 101654067 XXGKMGOFSRDVMS-MHECFPHRSA-N 469.566 4.659 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 102507378 ZPGISTMXJNRMKA-ZHHPLPSFSA-N 451.563 4.759 30 40 JJEB CCOc1cc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O 102860587 VUHYGELJMZJCDW-GHNGSUTGSA-N 456.545 4.552 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(OC)c1OCc1ccccc1 205696773 HAJXPPATKNNUCA-KGENOOAVSA-N 467.543 4.602 30 40 JJEB CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c(Br)cc1OC 409148983 VLVZBTWACGYSIC-MFOYZWKCSA-N 495.782 4.910 30 40 JJEB CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(Br)c2O)S/C1=N/c1ccc(OC)cc1 409230695 FOMUWHCOGXVYKP-IQLOBFSESA-N 478.324 4.695 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(C(C)=O)c2ccccc12 409309306 FHZLYLPAIDNDOA-UHFFFAOYSA-N 465.351 4.999 30 40 JJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1 2417092 RGNBLWWKTVKNLO-NRFANRHFSA-N 468.513 4.673 30 40 JJEB COc1cc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 6015285 BJRXPDJOIGRZCA-DEOSSOPVSA-N 462.546 4.652 30 40 JJEB O=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc21 9485525 IVWJJEDNFNGCLV-NKVSQWTQSA-N 488.876 4.730 30 40 JJEB COCCCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)S/C1=N\c1ccccc1 13388882 SEWPSLLSVDSGNG-PJXFJRINSA-N 466.390 4.990 30 40 JJEB COCC/N=c1\scc(-c2cc(Cl)ccc2Cl)n1/N=C/c1cc(OC)c(O)c(OC)c1 15910303 KBXGPHHYDVLYPY-QTOLTWMYSA-N 482.389 4.676 30 40 JJEB CCOC(=O)c1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3C)C(=O)N2CC)cc1 15946629 ANLSZFRDTRNBIM-WWFGDGOQSA-N 469.588 4.866 30 40 JJEB C=CCn1c(Cc2csc(NC(=O)Cn3c(C)cc(-c4csc(C)n4)c3C)n2)n[nH]c1=S 25682145 WPYPGJPPMNXLSD-UHFFFAOYSA-N 485.664 4.663 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2cccc(Cl)c2)nc1C 102804521 JHJRRKAZWAWOJI-SELCWUDQSA-N 482.945 4.826 30 40 JJEB N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 138156828 GXOUPBMTKCCJCA-RBBKRZOGSA-N 464.525 4.578 30 40 JJEB CCCCCCCCC[N@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@@H]3[C@H]5O)[C@H](CC)[C@H]2O 257198750 HULQLTYDKCDRDQ-QYIKQFCLSA-N 453.691 4.820 30 40 JJEB C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1Cl 408570286 KTKVIAQXZOKOMA-NRFANRHFSA-N 456.955 4.968 30 40 JJEB O=S(=O)(NCc1ccc(/C=N/c2ccccc2Cl)o1)c1ccc(Br)cc1 408995689 DGBJUKDZYWPLHA-SRZZPIQSSA-N 453.745 4.925 30 40 JJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409281375 MCIHPZPWONLTDN-QGZVFWFLSA-N 492.532 4.565 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1 409290403 SOKQLKAMFLGJRD-UHFFFAOYSA-N 492.329 4.627 30 40 JJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409297763 LAQAATQCZYRGEI-SFHVURJKSA-N 477.561 4.665 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 4766247 ZQJRTIOYQNBYIX-LZGLPUDESA-N 481.589 4.574 30 40 JJEB CCOc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OCc1ccccc1C#N 8453048 PFQWDPVFKJCOMH-HIHWOFHQSA-N 473.558 4.811 30 40 JJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9312144 JZVNTGDFVFPEML-SSOJOUAXSA-N 483.520 4.575 30 40 JJEB CCCCCN1C(=O)[C@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1ccccc1OC 96839740 KCFUVTSWPRFUMZ-GOTSBPSXSA-N 485.606 4.863 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Cl)c1 102482708 KMUKALLHNORLQF-VAGBDARLSA-N 483.008 4.817 30 40 JJEB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)c1 222695475 QWWAZFLFBMKVTQ-UHFFFAOYSA-N 475.570 4.677 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1cccc(Br)c1 409305648 NHSXCTDOQSZLRB-UHFFFAOYSA-N 486.167 4.903 30 40 JJEB COc1ccc(Br)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409308366 XHTINTXVLHGKFB-UHFFFAOYSA-N 479.172 4.936 30 40 JJEB C#CCOc1cc(Br)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409401560 DGEQNTQSUHICLT-UHFFFAOYSA-N 488.341 4.729 30 40 JJEB CCOc1ccc([N+](=O)[O-])cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531192378 QOIABHDPLSMNRR-FMCGGJTJSA-N 473.327 4.646 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn([C@@H](C)C(=O)OC)c2ccccc12 1531350982 HDVNRJRRIPJCEC-WEPAEKJRSA-N 495.377 4.682 30 40 JJEB Cn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 797531 BJYCZCPVQGNTMI-UHFFFAOYSA-N 473.027 4.623 30 40 JJEB CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(=O)c1cccs1 1439699 UMWMGOKLQOMOFP-WGOQTCKBSA-N 461.543 4.914 30 40 JJEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(OCC)c2)c2nc3ccccc3nc12 2264168 JRQUIXRVBXIYQU-OCSSWDANSA-N 488.592 4.853 30 40 JJEB C=CCNC(=S)NNc1nc2c(c(=O)n1-c1ccccc1C)C1(CCCCC1)Cc1ccccc1-2 2292575 VLLKXJTWLPTZPX-UHFFFAOYSA-N 485.657 4.943 30 40 JJEB COc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 6136393 WUVTXDNWPHRAOB-FYJGNVAPSA-N 475.482 4.714 30 40 JJEB Cc1cc(C)n(-c2nc(N/N=C/c3ccc(C)o3)nc(Nc3ccc(Br)cc3)n2)n1 8385195 NJEFRSNVXJLJGJ-SSDVNMTOSA-N 467.331 4.528 30 40 JJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(CC)cc3)NC2=O)cc1Br 8438932 JVGDZBXTRHEWIC-XDHOZWIPSA-N 489.391 4.845 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 8836790 FFDQRZIAPDHDBB-NRFANRHFSA-N 492.509 4.698 30 40 JJEB C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1OC 8846251 GADQRCLEDDXFFF-VWLOTQADSA-N 468.509 4.815 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccccc1 9019856 YAFBJKBLPSXDDE-VWLOTQADSA-N 457.526 4.799 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Cl)cc2)cc1 9044807 ZNAXTRYQIHVPFE-MOBKVPTQSA-N 456.970 4.502 30 40 JJEB COC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1 9851573 LYTJQZQHJHEORX-DSWYMIRZSA-N 491.544 4.773 30 40 JJEB N#CCCn1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)c(-c2ccccc2)n1 12555558 ONZQRFWKOAQSTL-AREMUKBSSA-N 463.497 4.964 30 40 JJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 14091469 HMJDQTSKNHOVCQ-UHFFFAOYSA-N 496.658 4.903 30 40 JJEB C=CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(I)cc3)c2C)C1=O 15013472 CZVMNBZFFKFEMA-GZTJUZNOSA-N 464.328 4.921 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2c2nccs2)ccc1O 16737084 GSSKAYTZXUONKC-HXUWFJFHSA-N 450.516 4.647 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 18037299 VUGHWZRXIOUDEI-RUZDIDTESA-N 488.540 4.584 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)c(OCC)c2)cc1 102519685 IHYQIHPNTLEZLY-MOBKVPTQSA-N 494.569 4.889 30 40 JJEB Cc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4ccc(C(F)(F)F)cn4)c(N)c23)cc1 215712534 HNIJAYSIYJFZPH-UHFFFAOYSA-N 468.464 4.974 30 40 JJEB N#Cc1c(NC(=O)CSc2nnc(C34CC5CC(CC(C5)C3)C4)[nH]2)sc2c1CCCC2 253566771 JJIQYCYORNAKKY-UHFFFAOYSA-N 453.637 4.815 30 40 JJEB CCOc1cc(/C=N\Nc2ccc(Cl)c(C(=O)O)c2)ccc1Oc1ccc([N+](=O)[O-])cn1 409203635 ZOFFUBNAKNEOFB-MYKKPKGFSA-N 456.842 4.978 30 40 JJEB CC(C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 2262890 YTMFRIGEFHAVJY-FQEVSTJZSA-N 497.521 4.782 30 40 JJEB Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1 2349338 ZXZVIFVWYDJXLA-UVHMKAGCSA-N 485.891 4.863 30 40 JJEB CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 8454165 QEAVENBASBASTM-QIHNDPBESA-N 491.363 4.788 30 40 JJEB CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C)o2)C2=C(C[C@H](c3cccs3)CC2=O)N1 8846400 ZJFYJJTZRREDJL-WOGXIUBCSA-N 453.560 4.733 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2)cc1 9353802 BACQPAZNTLSGPF-HXUWFJFHSA-N 450.516 4.560 30 40 JJEB CCOc1cc(/C=N/Nc2cccc(C(=O)O)c2)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 9631074 CYFPUDAPUYPHFT-RPPGKUMJSA-N 493.472 4.583 30 40 JJEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N/Nc1cccc([N+](=O)[O-])c1C 13893243 WMLDODHHYRYCGQ-HKOYGPOVSA-N 499.350 4.980 30 40 JJEB CC(=O)c1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1 20575722 BSPZHIUDGPLFSM-BKUYFWCQSA-N 452.557 4.745 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C#N)c3c(n2-c2ccccc2)CCCC3)nnc1C1CC1 24569826 OFNGOAVESXZICU-UHFFFAOYSA-N 458.591 4.613 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1 102542798 JCCRLMNCQNZYGM-SELCWUDQSA-N 464.743 4.561 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2ccccc2)nc1C 102614429 GSZGJQQMDHVVCD-YDJIHCHBSA-N 492.553 4.652 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1 102718073 LDGQIHSEXJRZSZ-YDJIHCHBSA-N 483.318 4.771 30 40 JJEB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@]1(Cl)C(Cl)=C(Cl)C(=O)[C@]21Cl 103941493 VIWDWEHVBQLRMO-LNFKQOIKSA-N 481.801 4.874 30 40 JJEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3)c(Br)c2)cc1 408761532 FRQNIWRAGXAIAF-OEAKJJBVSA-N 459.365 4.649 30 40 JJEB COc1cccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)c1OS(=O)(=O)c1ccccc1 408886658 LALGTEPLCSEPRF-QNGOZBTKSA-N 480.567 4.663 30 40 JJEB COc1cccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c1OCC(=O)Nc1ccc(F)cc1 408964519 HNDHHFNHHGARFT-FYJGNVAPSA-N 495.507 4.883 30 40 JJEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 409312044 JBKZDIVABHJLKB-UHFFFAOYSA-N 471.311 4.703 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)[C@@]2(NC(=O)c1ccccc1)C(F)(F)F 2374635 PJRCUSDRZUFIFT-HSZRJFAPSA-N 460.427 4.547 30 40 JJEB Cc1c(Cc2c(C)c(C#N)c3nc4ccccc4n3c2O)c(O)n2c(nc3ccccc32)c1C#N 6143459 AEVUCUCEIVZZNF-UHFFFAOYSA-N 458.481 4.651 30 40 JJEB CC(=O)N(C(C)=O)c1nc(-c2ccc(-c3ccccc3)cc2)cn1/N=C/c1cccc([N+](=O)[O-])c1 8919411 HHJVWZSYOMZBOA-JVWAILMASA-N 467.485 4.907 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cc(OC)c(O)c(OC)c2)cc1OC 8990509 QMRCKBSGAQGXAA-IZHWHUGBSA-N 492.528 4.681 30 40 JJEB COc1cc2c(cc1OC)[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)C1=C(CC(C)(C)CC1=O)N2 18197580 KIIKQTLWPRDPHP-JOCHJYFZSA-N 452.463 4.541 30 40 JJEB C(#CCN1CCN(Cc2ccccc2)CC1)COCCOC(c1ccccc1)c1ccccc1 20228878 GVOXZFBLDSJOPM-UHFFFAOYSA-N 454.614 4.630 30 40 JJEB Cc1cc(Br)ccc1/N=C1\NC(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)cc2)S1 59678819 ORCJKSIIXOGTCA-HJPCULJESA-N 461.337 4.501 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 101313365 IVMSZPPCGGXXKL-ZHHPLPSFSA-N 460.917 4.922 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OCC)cc2)cc1 102708066 ICNPBLWZSJEDGC-NXLSWJSLSA-N 458.514 4.501 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102861240 OFTUGGBHYSKBQZ-NXLSWJSLSA-N 464.606 4.756 30 40 JJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102889903 GMFJLMYKACQEGS-NXLSWJSLSA-N 474.513 4.963 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(F)cc2)cc1C 103143790 FZGFJJKDWAZRGS-AYWGPLOBSA-N 455.526 4.771 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 105509560 QJDMPYXPCYRHNI-RGVLZGJSSA-N 468.338 4.558 30 40 JJEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1 408545899 BFLAUISRHOFVTM-UHFFFAOYSA-N 483.977 4.617 30 40 JJEB Cc1nnc(S)n1/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1 408860891 HIUCQEOZYZBFBU-AWQFTUOYSA-N 482.201 4.861 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccccc2Cl)c(Br)c1 409356716 NPLAWWIEZNYLAM-UHFFFAOYSA-N 484.737 4.979 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@H](C)NC(=O)c1ccccc1 409359392 ODWYXPVUYRBIGO-AWEZNQCLSA-N 490.416 4.993 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OC 678640 IWYAMGDQQATQPW-WXTAPIANSA-N 477.557 4.637 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2)nc1C 6144021 LAFMBFRRYHAGSV-LJQANCHMSA-N 478.501 4.716 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccc(Br)cc2)cc1 8837509 JRDIWBPISMQHOO-OAQYLSRUSA-N 486.362 4.981 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccs1 8905372 RNFPPBMESSSOCU-MRJHHRETSA-N 468.575 4.657 30 40 JJEB N#Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)n2)cc1 8966123 NDRDYFKKRYVVLK-UHFFFAOYSA-N 486.578 4.685 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1 9178576 NJZIWJFQLLHUNG-IUKMQXEJSA-N 480.605 4.638 30 40 JJEB COc1ccc(C2=N/C(=C3/C=C(c4ccc(OCC#N)c(OC)c4)Oc4ccccc43)C(=O)O2)cc1 9184051 DMWXPSVTENPQSS-QLYXXIJNSA-N 480.476 4.754 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(CC)CC)c1 9234223 IRQUATUPDYHYMQ-AYWGPLOBSA-N 468.981 4.668 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccnc3)sc2c1 9292909 PKQBBHZXSOHLCU-LFVRLGFBSA-N 499.548 4.806 30 40 JJEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 9353760 UQEVKFHPVRNJIT-IQGLISFBSA-N 462.590 4.663 30 40 JJEB O=C(C[C@@H]1S/C(=N\c2ccccc2[N+](=O)[O-])N(CCc2ccccc2)C1=O)Nc1ccccc1F 9539403 CTTZBEFNMUBUIX-XOFWUJAUSA-N 492.532 4.937 30 40 JJEB CCOc1cc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)o2)cc(OCC)c1OCC 13075029 UUXWTFQLCCHJNF-HNNXBMFYSA-N 482.562 4.924 30 40 JJEB COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5cccc(C)c5)CC4)o3)o2)cc1 33011672 CMKVTARNOOXWGN-UHFFFAOYSA-N 498.539 4.665 30 40 JJEB Cc1cc(CN2CCSCC2)ccc1NC(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1 68822168 MPTSCEUYIZGGSL-UHFFFAOYSA-N 491.617 4.519 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 170064948 YMSLLFBFPLVTTF-HXUWFJFHSA-N 476.342 4.982 30 40 JJEB CCN1C(=O)/C(=C\c2cc3c(cc2Br)OCO3)S/C1=N\c1ccc(C(=O)OC)cc1 408906944 FFTJRNTZZANWBQ-JDEZVFOISA-N 489.347 4.588 30 40 JJEB COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1ccccc1Cl 408936562 GPDOESFWVCJPLX-VGOFMYFVSA-N 483.689 4.848 30 40 JJEB C#CCOc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409280190 ATQCFMWUVCIQDX-UHFFFAOYSA-N 458.743 4.830 30 40 JJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1OCC#N 409291236 WYKTWUOMBSOEEA-UHFFFAOYSA-N 478.430 4.875 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)cc1OC 409329029 CAMUIPMMTBWXEK-PDGQHHTCSA-N 490.400 4.884 30 40 JJEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)C2=O)s1 409336525 OVFFWPNYYYHVGD-DCKZGQGYSA-N 476.583 4.978 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409360906 PLSLDBCEPHEEJQ-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB CCOC(=O)c1c(/N=C/c2cc(Br)cc(Cl)c2O)sc2c1CCN(C)C2 2296956 CQAVMRWCNMJYFP-ODCIPOBUSA-N 457.777 4.785 30 40 JJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C(C)C)C(C)C)c1 3367951 PSNXMZCPZZGFLV-UHFFFAOYSA-N 493.025 4.524 30 40 JJEB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 3626773 ZGNDCJIPKLCBSW-XMMPIXPASA-N 490.453 4.555 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cc(OC)ccc1OC 9184921 KTKKGMSUZATHSG-IUKMQXEJSA-N 492.572 4.604 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc(O)c3)ccc2O1 9312362 WFPOJSMOTTYAQH-SSOJOUAXSA-N 455.510 4.537 30 40 JJEB biogenic COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)c1OC 9462927 LFLJJQQTDMQTSG-LJQANCHMSA-N 499.317 4.546 30 40 JJEB CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(/N=C(\C)c3ccc(Br)s3)C(=N)S2)c1 12412363 OEWUZNUANBLQKB-QCLMFUDSSA-N 495.424 4.541 30 40 JJEB C=CCNC(=S)N/N=C/c1cc(Br)ccc1OCCOc1ccc(C)c(C)c1 13942094 FSNJDEAQOPEHEO-ZVHZXABRSA-N 462.413 4.508 30 40 JJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 40978247 LDYDIUNSRMXRBQ-UHFFFAOYSA-N 458.971 4.744 30 40 JJEB O=C1CCCC2=C1[C@H](c1ccccc1[N+](=O)[O-])c1c(nc(SCc3ccccc3)[nH]c1=O)N2 44973759 KQAZCPZIECZLJX-IBGZPJMESA-N 460.515 4.535 30 40 JJEB C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)C(=O)O[C@@H]1C2 61997598 BHHPFKIBWAGHLZ-IGIVCPIASA-N 479.448 4.642 30 40 JJEB biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1Cl 96101690 KVMCYYGCPFWBLI-JOCHJYFZSA-N 465.937 4.604 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1 102542806 JCCRLMNCQNZYGM-GHNGSUTGSA-N 464.743 4.561 30 40 JJEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OC(=O)c1ccccc1 408888886 CJDAGROVYQFJSU-WYMPLXKRSA-N 485.294 4.816 30 40 JJEB CCN1C(=O)/C(=C\c2cc(Br)ccc2O)S/C1=N\c1ccc(C(=O)OC)cc1 408915323 ZOVYSXKPMFMHPY-SLHJDRLVSA-N 461.337 4.565 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409050111 YXYAIQFEEAZQIQ-YBFXNURJSA-N 483.343 4.578 30 40 JJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OC)CC(=O)O4)C2=O)c(OC)c1 524730017 RDUSPIGHNWGDBR-OLRBPVQESA-N 458.466 4.770 30 40 JJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)C)c(OC)c1 1531170432 YGCVDWZYSKZKHX-ZMOGYAJESA-N 458.356 4.790 30 40 JJEB CC(C)OC(=O)C1=C2C(=O)C(=O)N(c3ccccc3)[C@]2(c2ccccc2)Sc2ccccc2N1 2198587 XKOCTEDSCXLXAW-HHHXNRCGSA-N 470.550 4.879 30 40 JJEB COc1cc(OC)cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 8831571 WZQUAXRCEDWJDB-AWEZNQCLSA-N 457.621 4.915 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OC)cc2)cc1 9271531 DYNYZJVXPLCZKN-NRFANRHFSA-N 464.543 4.950 30 40 JJEB CCOc1ccc(/N=C2\S[C@H](CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)N2C)cc1 9850184 YOJVUQPZFXSQPG-BJUXRVGASA-N 452.363 4.982 30 40 JJEB COc1ccc(-n2c(-c3ccc(Cl)cc3)nn(CN(CCC#N)CCC#N)c2=S)cc1 12554207 RPIGFLHFJZBONI-UHFFFAOYSA-N 452.971 4.819 30 40 JJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nnc1-c1ccco1 14060077 UXVNYEGUOAGVGP-UHFFFAOYSA-N 472.592 4.572 30 40 JJEB COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OCC(=O)N1[C@H](C)CCC[C@H]1C 14361294 TWMXUTOPIQTMPX-HWPGLJSESA-N 452.580 4.919 30 40 JJEB Cc1ccc(C(=O)/C=C/n2cc(-c3nnnn3-c3ccc(Cl)cc3)c(=O)c3ccccc32)cc1 16291701 IXNAZXBODDOIGW-CCEZHUSRSA-N 467.916 4.960 30 40 JJEB COc1ccc(/C=N/c2ccc(/N=C/c3ccc(OC)c(OC)c3C(=O)O)cc2)c(C(=O)O)c1OC 18191679 CAXJGWXPVLQKHR-OCHFTUDZSA-N 492.484 4.619 30 40 JJEB N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 103993478 MEDXJJDKJNPOLM-DMAMZFHHSA-N 470.954 4.509 30 40 JJEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)N1CCc2ccccc2C1 408594021 DDMKDUAKOQLBCB-UHFFFAOYSA-N 470.598 4.873 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC)c(OCC)c1 409311399 ZPMRLANPGMBRKL-UHFFFAOYSA-N 458.356 4.791 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409340787 BDVRTPGDSILZBV-MRXNPFEDSA-N 484.025 4.902 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCc1cccc(C)c1 409404351 KPIZEKHDFUUHBU-DHNNRRLOSA-N 464.949 4.767 30 40 JJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccnn2C(C)C)CC(=O)O3)C1=O 524730880 AQLRABAFMXVLTJ-OYPWENPISA-N 490.512 4.547 30 40 JJEB biogenic C#CCOc1c(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)cc(Br)cc1OC 2169869 WGPBCRZSWIRFGQ-WOJGMQOQSA-N 458.333 4.706 30 40 JJEB N#Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)sc2c1CCCCC2 2659622 KSLKHNLYMFJDPC-UHFFFAOYSA-N 491.638 4.888 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O 9043841 UZXPYXGSWMIFJF-OAQYLSRUSA-N 480.542 4.656 30 40 JJEB Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc2C#N)cc1 12421229 GPGNXQOVDNPZAG-UHFFFAOYSA-N 450.564 4.554 30 40 JJEB CC(C)(C)OC(=O)N1CCCN(c2nc(-c3cccc(Br)c3)ccc2C#N)CC1 22115459 VYWMADDJICXGSA-UHFFFAOYSA-N 457.372 4.830 30 40 JJEB CCN(C(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O)[C@H](C)c1ccc(C#N)cc1 32800889 BXOUIGWKEFXSRH-MRXNPFEDSA-N 454.452 4.655 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1OC(C)C 102558631 FGGYJJIADFVKEI-XFEVJDRUSA-N 450.535 4.713 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2ccc(Cl)cc2)nc1C 102721352 QKAUAHQLBZVHCQ-SELCWUDQSA-N 498.944 4.526 30 40 JJEB C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OCC 408929235 INBQFLKIDAIQQR-KGENOOAVSA-N 495.373 4.681 30 40 JJEB C#CCOc1c(CC=C)cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OCC 408939008 SVGBXJLKTRNRMB-STZFKDTASA-N 450.922 4.572 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)C(C)=C2C(=O)OC)cc1 408990649 XWJFVALBYVGBRK-MOSHPQCFSA-N 454.320 4.891 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1OC 409250063 PLKGIEZAHAMQBV-WOJGMQOQSA-N 491.352 4.689 30 40 JJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O 1531317294 BMSXYOJESFVLLQ-MIDUAYCOSA-N 489.326 4.567 30 40 JJEB COc1cc(COc2cc(Br)cnc2C=O)ccc1OCc1cccc(C#N)c1 1653116711 MJBRAFIBFYPFPA-UHFFFAOYSA-N 453.292 4.695 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 2055271 RDDCESRMUFWCIN-MHZLTWQESA-N 491.584 4.822 30 40 JJEB CCOc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)c(Br)cc1OC 9076005 NNOMZKDILWZQBS-XQGMVTDFSA-N 491.363 4.788 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1 9110744 XYPZYJIUWYCFNP-HSZRJFAPSA-N 457.482 4.655 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 9425201 UGTUNAMVVAXXPI-SSOJOUAXSA-N 484.508 4.739 30 40 JJEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccccc1C(=O)OC 14134248 SMRFOBKVOLEOCT-UHFFFAOYSA-N 494.617 4.992 30 40 JJEB O/N=C1/[C@H]2CC[C@H](C2)[C@H]1N1CCC(CCCC2CCN([C@@H]3/C(=N/O)[C@@H]4CC[C@H]3C4)CC2)CC1 16138099 PWOVOQUQSFSBBG-SJFNGPRLSA-N 456.675 4.838 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2cccs2)cc1OC 35147308 YOCPUDGBSDSHLQ-MYHFBWBUSA-N 475.566 4.986 30 40 JJEB CCCN1/C(=C\C(=O)c2cc(C)cc(C)c2)C(C(=O)OCC)=Cc2c1nc1c(C)cccn1c2=O 101135378 FFTDXCUXDSTISM-KQWNVCNZSA-N 471.557 4.563 30 40 JJEB N#Cc1c(N)nc(SCC(=O)Nc2ccc(C(F)(F)F)cn2)c(C#N)c1-c1ccc(Cl)cc1 215712027 CUBXBJRDEYGENI-UHFFFAOYSA-N 488.882 4.872 30 40 JJEB O=C(O)[C@]1(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)C1(F)F 245204834 HTPSTCZKHQKOES-JJYYJPOSSA-N 488.093 4.670 30 40 JJEB CCOC(=O)[C@]1(C#N)[C@H](c2ccco2)[C@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@H]21 253487017 CTCYTGUEYIQDTL-OSSDZZHWSA-N 496.519 4.529 30 40 JJEB C/N=C1/S/C(=C/c2cc(OC)c(OCc3cccc(F)c3)cc2Br)C(=O)N1C 408929725 NBIRPGRFUNPVLQ-SIDOVAFHSA-N 465.344 4.708 30 40 JJEB O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(N2CCOCC2)c(F)c1 409136578 XNUWSVIYKWGBKM-ZDLGFXPLSA-N 452.338 4.861 30 40 JJEB CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OCC 409214558 WBNXMZAMVAJLDR-DLIIZKKJSA-N 469.003 4.770 30 40 JJEB CCCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OCC)c2)C1=O 409255844 ZVTYMXVERDSOQX-YBFXNURJSA-N 484.350 4.601 30 40 JJEB COc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1OC 409279196 GXSOEYCSBYSTLO-UHFFFAOYSA-N 455.470 4.718 30 40 JJEB C#CCOc1c(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 409317366 PXWPAPNBMNKSRN-OAHLLOKOSA-N 468.351 4.575 30 40 JJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 2066314 PNFDFYNCRBKUMD-QFIPXVFZSA-N 470.522 4.661 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2)cc1Cl 8836748 QPPAUYGYQYIUFY-HSZRJFAPSA-N 495.963 4.612 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1 8896093 DPZPCWTZUFWEDV-QFIPXVFZSA-N 478.501 4.572 30 40 JJEB COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4cc(OC)ccc4OC)CC3=O)Nc3onc(C)c32)cc1 9547395 BBRBKUGNNJYIHA-XDHUDOTRSA-N 474.513 4.745 30 40 JJEB N#Cc1c(NC(=O)CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)sc2c1CCCCC2 12546554 OZRFLBRFHWGZCU-UHFFFAOYSA-N 470.551 4.642 30 40 JJEB O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)o2)cc1 15945798 KHLQYFDWRZQNDC-OATTVJMTSA-N 488.499 4.871 30 40 JJEB Cc1c(C#N)c(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)n(C2CCCCC2)c1C 16632057 NTXORAKEHWIAHL-INIZCTEOSA-N 480.590 4.710 30 40 JJEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(F)cc2)c1 16640543 ZCKPCSCUXZQJTO-UHFFFAOYSA-N 488.968 4.799 30 40 JJEB C[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)S/C1=N\c1ccccc1 408909876 IRUUCVXEDYEUND-ABOZXGANSA-N 457.555 4.916 30 40 JJEB C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccc(C)cc3)=C(C(=O)OCC)C2=O)cc1OCC 409008041 VCBDQDVSBUMHNF-JWGURIENSA-N 493.581 4.820 30 40 JJEB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C2=O)cc1 409023637 JWEOLSRRDAIICT-MTJSOVHGSA-N 459.483 4.502 30 40 JJEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Br)c1OS(=O)(=O)c1ccccc1 409064252 CKDWZUFSNBNNQZ-LPYMAVHISA-N 491.319 4.884 30 40 JJEB Cc1cc(/N=C\c2cc([N+](=O)[O-])cc(Br)c2O)ccc1I 409093860 BAMSOGAJUKLTOA-IDUWFGFVSA-N 461.053 4.727 30 40 JJEB COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCC(=O)Nc1ccccc1 409208556 GSSAOFLHWQODOG-IKMQVZDESA-N 467.591 4.802 30 40 JJEB CC(C)/N=C1\S/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C(=O)N1C(C)C 409211042 LZQZUTKBJIEMPZ-HFKVMNANSA-N 455.555 4.932 30 40 JJEB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O 409237679 KUKPRLVBUPGKGY-UDWIEESQSA-N 487.375 4.973 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC#N)c2ccccc12 409310974 CYYXFMZSMJUXBB-UHFFFAOYSA-N 462.351 4.862 30 40 JJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OCC#N 409401601 DMQZHSOJJZOGJM-UHFFFAOYSA-N 489.329 4.619 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O)c(OC)c1 1531289415 DKJXVSSNHSRIDL-FOKLQQMPSA-N 464.747 4.751 30 40 JJEB COc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2cc(C)ccc2C)c2nc3ccccc3nc21 2421890 GGSPHNADXQIAKS-RWPZCVJISA-N 485.569 4.507 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1c(F)cccc1Cl 4767575 JXGOACCDDLZCBJ-NHYRQHMGSA-N 475.944 4.578 30 40 JJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(OC)c(Cl)cc2OC)S/C1=N\c1ccc(F)cc1 8711593 YNGRGDQHSVFXOG-IPQBESIJSA-N 477.945 4.643 30 40 JJEB COc1ccc(CN2C(=O)[C@](O)(CC(=O)/C=C/C=C/c3ccccc3)c3ccccc32)cc1OC 8919066 ADPRWDGGXIKODR-YUXPEDDTSA-N 469.537 4.667 30 40 JJEB COc1ccc2c(c1)c(/C=C1/Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C1=O)cn2C 9422428 SMBBMJXYOJZTOI-WYMPLXKRSA-N 461.495 4.571 30 40 JJEB N#Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)sc2c1CCCC2 9619977 WANFQUBQDSARFT-UHFFFAOYSA-N 472.595 4.928 30 40 JJEB CCCN(Cc1nnc(-c2ccco2)o1)[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 9739184 QZAURQFRPNFPMJ-OAHLLOKOSA-N 453.568 4.771 30 40 JJEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2Cc2ccccc2)cc1 9851421 SBHAEJPVVAVBNT-WNMDNWPKSA-N 475.570 4.864 30 40 JJEB COc1ccc(NC(=O)/C(=C/N2C(=O)/C(=C\C(C)=C/c3ccccc3)SC2=S)C(C)=O)cc1 17223357 BCAAHXOACTWCSQ-ARBKZKPKSA-N 478.595 4.954 30 40 JJEB O=C(c1ccccc1)c1ccccc1/N=C(\O)CN1CCN(C/C(O)=N/c2cccc(F)c2)CC1 22788781 IWTNCUYMHPDNSP-UHFFFAOYSA-N 474.536 4.551 30 40 JJEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O 25599245 JQKNUELVOBQIHR-UHFFFAOYSA-N 496.932 4.663 30 40 JJEB COc1cc(/C=C2\C(=O)N(c3ccc(C#N)cc3)N=C2C)ccc1OCC(=O)Nc1cccc(C)c1 36612549 SFHNAZDPVNFMKB-OYKKKHCWSA-N 480.524 4.699 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Br)c2)cc1 85892439 XYBJDYDVMGCNIG-NRFANRHFSA-N 480.362 4.623 30 40 JJEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccco1 102528188 UIAATNPLVBFMSV-GHNGSUTGSA-N 465.418 4.563 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 102883295 BHJPCBQIGYUWNA-PNHZJWGWSA-N 460.917 4.680 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCc1ccccc1C#N 408694185 DZOUSGRXPFXOCC-BUVRLJJBSA-N 499.567 4.669 30 40 JJEB Cc1ccccc1N1C(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)NC1=S 409239066 GCYUVQPAIQFBOF-OEAKJJBVSA-N 476.561 4.701 30 40 JJEB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C#N)cc4)c3N2)cc1OC 3012472 KBLGOEGKIHKVQN-XLIONFOSSA-N 471.439 4.685 30 40 JJEB O/N=C(\c1ncc(C(F)(F)F)cc1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 3116739 WZNOMPBZYBJSKW-RWPZCVJISA-N 488.219 4.779 30 40 JJEB CCOC(=O)c1sc(NC(=O)CSc2nnc3c(C)cc4ccc(C)c(C)c4n23)c(C#N)c1C 6089436 RCZBGXHXRDBNDA-UHFFFAOYSA-N 493.614 4.957 30 40 JJEB CCCCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)c1 8384125 NRNJVJGAUKWTRA-DEOSSOPVSA-N 467.562 4.879 30 40 JJEB CCOC1(OCC)[C@H](/C=C\c2ccccc2)[C@@](C#N)(S(=O)(=O)c2ccccc2)C1(OCC)OCC 8445518 MGSIIHRFMAUAKD-FZOPDXLISA-N 499.629 4.604 30 40 JJEB COc1ccc(C)cc1NC(=O)COc1ccc2c(c1)O/C(=C\c1cccc(OC)c1OC)C2=O 8972126 CMQCWIUQHXWWDD-CFRMEGHHSA-N 475.497 4.655 30 40 JJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1 9661948 AIRMAAKHAFRZRL-KRWDZBQOSA-N 492.992 4.861 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccccc1 20230025 BMERDZCTXSEQLC-JOCHJYFZSA-N 456.970 4.659 30 40 JJEB CC1(C)Cc2c(C#N)c(N3CCN(C(=S)Nc4ccccc4)CC3)nc(-c3ccccc3)c2CO1 20814371 ULLLBXBBSVXMTK-UHFFFAOYSA-N 483.641 4.991 30 40 JJEB CC/N=C1/S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C(=O)N1CC 33294106 UTXHFRZRQNEYJG-JEBQXDLDSA-N 454.548 4.675 30 40 JJEB N#CC1(NC(=O)CNc2ccc(CN3C(=O)Cc4ccc(Cl)cc43)cc2)CCCCCC1 58161687 AYIGZPIBIFYBPV-UHFFFAOYSA-N 450.970 4.574 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2cccc(Cl)c2)nc1C 102803061 SFDMJTYHSHHTTO-HVESIFNPSA-N 486.908 4.657 30 40 JJEB Cc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(F)cc3F)C(=O)N2C[C@@H]2CCCO2)c(C)c1 102962363 GFVNNKVDKGHHJW-IXXPXPASSA-N 473.545 4.721 30 40 JJEB CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)ccc1OCC(=O)O 408749070 KXUHAVGEJLXSTI-CAOOACKPSA-N 467.330 4.747 30 40 JJEB C=CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1Cl 409068597 BEONDPKFUSUONA-UHFFFAOYSA-N 455.938 4.793 30 40 JJEB C[C@@H](Oc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1)C(=O)O 409292611 HMLXUDFYPCZBQL-MRXNPFEDSA-N 453.454 4.544 30 40 JJEB COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCC#N 409323511 POBWFVAAMUZAOD-UHFFFAOYSA-N 495.377 5.000 30 40 JJEB C=C(C)CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1242944 XCBFYUUSTWNGKY-SFHVURJKSA-N 466.632 4.920 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 8441465 SGCUAWMMHUEDKY-JCNMPKRYSA-N 477.557 4.556 30 40 JJEB COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 9850129 LJAPJJNLEOMQRX-PQHDRGKASA-N 489.553 4.584 30 40 JJEB COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)ON=C2CCCCC2)n1 12845333 VLSLMYNTMWIAQE-UHFFFAOYSA-N 499.511 4.588 30 40 JJEB COc1cccc([C@H](CNC(=O)CCc2c(C)nn(CCC#N)c2C)c2c[nH]c3ccccc23)c1OC 23018585 GETDLOSOHOUVQL-VWLOTQADSA-N 499.615 4.793 30 40 JJEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)ccc1O 32655180 QEHBLUMPJOVLTJ-OAQYLSRUSA-N 489.597 4.977 30 40 JJEB CCCCN1C(=O)CC[C@H](C(=O)OCc2cn3ccccc3c2C#N)[C@@H]1c1ccccc1OC 32899041 IGEALGKYWOANFC-LVXARBLLSA-N 459.546 4.643 30 40 JJEB COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4cccc(C#N)c4)n3)cn2)cc1 49155191 QVGSGWSBDIOLFP-QHCPKHFHSA-N 480.528 4.601 30 40 JJEB biogenic,in-vitro C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OCC)cc2)cc1 101287651 ZSGWHQORAKYAKY-SBXHHDGASA-N 456.498 4.671 30 40 JJEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 101502777 MCHUGXBIEYXVDJ-MOBKVPTQSA-N 491.887 4.833 30 40 JJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 102368737 NQHDHQZLEKRHPR-ZHHPLPSFSA-N 479.964 4.836 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(Br)c1OCc1ccccc1 226694081 AFTJQLPUITVNHR-ZQWGNHHCSA-N 495.373 4.568 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)S2)cc1 408764514 XENZPVDSJDBOAR-BKUYFWCQSA-N 495.538 4.563 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCC(=O)O 408809797 JFMSZHFYYAEVJW-BOPFTXTBSA-N 474.332 4.882 30 40 JJEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(Cl)c(Cl)c1 408892611 CFDJYGZROSFYFY-ZMOGYAJESA-N 465.358 4.893 30 40 JJEB COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(OC(=O)N(C)C)c(OC)c2)ccc1O 408976010 OMMSUHRZFKVQFT-CVKSISIWSA-N 460.490 4.535 30 40 JJEB C#CCOc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OC 409280253 BAPMSYYBYRXNOC-UHFFFAOYSA-N 477.442 4.985 30 40 JJEB C#CCOc1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1 409292957 IYPBTUMLIDHWAW-UHFFFAOYSA-N 489.373 4.769 30 40 JJEB C#CCOc1c(CC=C)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409298689 XDPDINIOYAACDO-UHFFFAOYSA-N 494.389 4.914 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)=O)c(Cl)c1 1531303541 LXBPEZMLWXVAHT-WYMPLXKRSA-N 476.758 4.963 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 863387 WCYGVCMXEOAWEC-IQGLISFBSA-N 492.528 4.537 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccc(F)cc1)C(=O)[C@@]2(NC(=O)c1ccccc1F)C(F)(F)F 2245376 TZQLOSLAYWDACG-XMMPIXPASA-N 492.444 4.681 30 40 JJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(COc5ccccc5)nc4c32)cc1 2406340 TWHCORLXKZTFFV-HSZRJFAPSA-N 482.540 4.879 30 40 JJEB COc1ccc([C@@]2(C)NC(=O)N(/N=C/c3c(-c4ccccc4)n(C)c4ccccc34)C2=O)cc1 2643822 HNCXRUUBVLQAKV-JCFYCSFDSA-N 452.514 4.655 30 40 JJEB C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(F)cc1 2727927 NBTMDLCRUCGGRT-BJUXRVGASA-N 462.344 4.735 30 40 JJEB N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1ccccc1 3234913 MXOSPMUHNCICBP-UHFFFAOYSA-N 476.508 4.703 30 40 JJEB C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(F)cc3)N2C1=O 8791252 XMGZZHCXTCUKSZ-AZGAKELHSA-N 494.526 4.706 30 40 JJEB biogenic Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)c1 8882804 WVGVKIJHIWZLEL-UHFFFAOYSA-N 461.518 4.591 30 40 JJEB O=C(/C=C/c1ccccc1)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 8920966 BOOUVSJCTZELDA-CVJKAFSHSA-N 462.343 4.856 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 9124422 QRZSIYYMOIGMID-IVZQSRNASA-N 474.538 4.814 30 40 JJEB COc1cc(/C=C2/SC(=O)N(C)C2=O)c(Br)cc1OCc1ccccc1C#N 9323259 AMCBJIMKEFVVHG-QGMBQPNBSA-N 459.321 4.574 30 40 JJEB Cc1cc(C)c(S(=O)(=O)N=C2C=CC(=NS(=O)(=O)c3c(C)cc(C)cc3C)C=C2)c(C)c1 9404636 UWWVBEPEKLYQGL-UHFFFAOYSA-N 470.616 4.623 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2C)cc1OC 11915272 BJADAXISTPOYLT-QHCPKHFHSA-N 451.519 4.503 30 40 JJEB Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(C(C)(C)C)cc1 12322022 CPRPTBMRHZWELH-QHCPKHFHSA-N 458.562 4.508 30 40 JJEB CCOc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@@H]32)cc1 12564362 IAWHPOREQOICED-FDXCVXOPSA-N 489.641 4.837 30 40 JJEB C/C(=N\NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccc(C2CCCCC2)cc1 12620789 QNKCEBXPMYSZNA-KOEQRZSOSA-N 458.653 4.695 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 14133378 AVSPPDNNJYBWPE-UHFFFAOYSA-N 452.580 4.735 30 40 JJEB COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OCC(=O)N1[C@@H](C)CCC[C@H]1C 14361293 TWMXUTOPIQTMPX-WOSHUUQCSA-N 452.580 4.919 30 40 JJEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 16741789 WPSDHXZJBOIPMX-YKSBVNFPSA-N 477.557 4.513 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20263874 KQIPNCSVKSZNJJ-HSZRJFAPSA-N 486.634 4.856 30 40 JJEB N#Cc1ccc(CN2CCN(Cc3nc(O)c4sc(-c5ccc(Cl)cc5)cc4n3)CC2)cc1 25053289 OYSHHUMCYFZVEQ-UHFFFAOYSA-N 476.005 4.907 30 40 JJEB O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 32634393 XFAUWRPWFKJLQR-WRBPGETISA-N 492.622 4.713 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 38315454 SGCUAWMMHUEDKY-VEDVITAVSA-N 477.557 4.556 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 102861723 NHGZKEIROAQUQU-LFVOPCPISA-N 499.932 4.956 30 40 JJEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OC)c2)C(=O)NC1=S 111507774 IFLUDRQGJPDTAF-UDWIEESQSA-N 492.984 4.894 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@@]43C)[C@@H]1CC[C@H]2O 118918617 HMGVYGVXOSDALV-BUVTYXRYSA-N 494.632 4.697 30 40 JJEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223456928 XAGQLHFYJZVXEA-VWLOTQADSA-N 466.940 4.930 30 40 JJEB O=S(=O)(c1ccc(/N=C/c2cccc(Br)c2)cc1)N1CCc2ccccc2C1 408728966 BHNRERLWFBBRDI-BUVRLJJBSA-N 455.377 4.947 30 40 JJEB CCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc(N(C)C)cc1 408966107 YZUYDKZYXJOZCI-OUCYFQBSSA-N 493.370 4.687 30 40 JJEB C#CCOc1ccc2ccccc2c1C=Nn1c(CC)nc2ccc(Br)cc2c1=O 409282271 PGIFHRJUUQZMBJ-UHFFFAOYSA-N 460.331 4.769 30 40 JJEB C#CCOc1c(OC)cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409314520 KZKAKTZXCMPLCG-HNNXBMFYSA-N 498.377 4.584 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc1OCC 409328471 VWZXVFIAUIYEDK-CPNJWEJPSA-N 474.991 4.850 30 40 JJEB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3cccc(C#N)c3)c3ccccc3n2)cc1OC 3253718 NMDSOQZQZIOOAM-UHFFFAOYSA-N 467.481 4.586 30 40 JJEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c1 3302076 XFIMIQGRXZHIIV-UHFFFAOYSA-N 479.540 4.655 30 40 JJEB COc1ccnc(Oc2ccccc2)c1C(=O)N/C=N/OCc1ccccc1Br 8855399 WUUANHWYBXAQSA-UHFFFAOYSA-N 456.296 4.535 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)ccc1O 9354204 MODTUWUZOMIRRN-WGDIFIGCSA-N 485.536 4.893 30 40 JJEB Cc1cc(C)c(NC(=O)/C=N/OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(Cl)c1 12529262 KKHURGUVDJCCST-LPUHGPTISA-N 458.971 4.594 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(Cc3ccccc3)n2C)n(C2CCCCC2)c1C 12568994 UOWFHZXQIMZINM-UHFFFAOYSA-N 462.623 4.932 30 40 JJEB C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccc(Br)cc4)n3)cc21 19820189 GUPVENUMXMYULB-UHFFFAOYSA-N 470.348 4.736 30 40 JJEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)/C=C/c3cccc(Br)c3)c2C#N)C1 25390412 JWHYLFHCCJETAL-CFNZNRNTSA-N 459.365 4.702 30 40 JJEB O=C(Nc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(O)=N/O 40163586 PVEUUUJZCFCCIZ-UHFFFAOYSA-N 480.205 4.783 30 40 JJEB in-vitro COc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCc1ccccc1 102547296 RUVMFCUKTSSKLA-NXLSWJSLSA-N 486.480 4.790 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc(OC)c1 102715534 IVHJBZXRTOFAGJ-CZNAVJSXSA-N 487.552 4.651 30 40 JJEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102798728 BHBMTMOYAPOQLM-NHFXJNLRSA-N 480.473 4.672 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2cccc(OC)c2OC)cc1C 102933297 LIBSWQFKLKERHK-SBXHHDGASA-N 497.588 4.649 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OC)c1OCc1ccc(C)cc1 108091483 NTAGGEDQUPRJTA-OEAKJJBVSA-N 486.524 4.566 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12)[C@@H]1C[C@@H]31 239125121 JYERSMPVHFFJDZ-FDGCDDQTSA-N 455.945 4.730 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409355095 BOJNJPJVJHIEFL-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(Cl)c([N+](=O)[O-])c1 1531155976 PMOBTAZUMHCAEI-YVNNLAQVSA-N 463.719 4.900 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCOCC2)cc1C 1531289687 SWESQGRXGMEFLN-WBILBPDKSA-N 483.410 4.700 30 40 JJEB CCOC(=O)[C@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531383997 TYHQKVWRSWOBQS-SSGLAOATSA-N 475.932 4.930 30 40 JJEB Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1NC(=O)c1ccco1 3248172 CBNCTABHRWKLFL-UHFFFAOYSA-N 477.542 4.838 30 40 JJEB aggregator Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(C(C)(C)C)cc4)n(CC(C)C)c3nc12 9223002 WBUOZZPXRVFENG-QFMPWRQOSA-N 467.573 4.524 30 40 JJEB Cc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H]3c2ccc(C#N)cc2)cc1 9634364 WEJWJYKOGHVHKZ-FTJBHMTQSA-N 475.552 4.552 30 40 JJEB Cc1ccc(-n2c(S[C@H](C)C(=O)NC3(C#N)CCCCC3)nc3ccccc3c2=O)cc1C 10410450 XDYGREZLGFGZRX-LJQANCHMSA-N 460.603 4.826 30 40 JJEB CCCCOC(=O)c1ccc(N2C(=O)C[C@H](S/C(=N/C#N)Nc3ccccc3Cl)C2=O)cc1 13574884 MKZPJYLCEGEESR-IBGZPJMESA-N 484.965 4.611 30 40 JJEB COc1ccc(C(=O)/C=C/n2cc(-c3nnnn3-c3ccc(Cl)cc3)c(=O)c3ccccc32)cc1 16216135 BJGSJQUFUQDODD-CCEZHUSRSA-N 483.915 4.660 30 40 JJEB Fc1cnc(N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)nc1N1CCOCC1 16401320 ZGIYSWYDGHUNNP-KKMKTNMSSA-N 476.339 4.784 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 16713639 ZARKIWULFHTGQY-SANMLTNESA-N 487.552 4.807 30 40 JJEB CN1CCc2nc(SCCS(=O)(=O)c3ccc(Cl)cc3)c(C#N)c(-c3ccsc3)c2C1 20230586 QAZFZCYJJZHQEX-UHFFFAOYSA-N 490.075 4.889 30 40 JJEB Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2nn(Cc3ccccc3)cc2Cl)c1C#N 22576312 KPKLWLZREDDDLR-UHFFFAOYSA-N 465.888 4.910 30 40 JJEB C#CCN1CCN(Cn2nc(-c3ccc(Cl)cc3Cl)n(-c3ccccc3)c2=S)CC1 24974257 BDSZHMCSYPQQJP-UHFFFAOYSA-N 458.418 4.585 30 40 JJEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c1 25396462 CJOBBLSHBLUNIJ-FQEVSTJZSA-N 481.647 4.841 30 40 JJEB CCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)Nc2cccc(C)c2C)cc(C#N)c1=O 32935001 BOJFDSNYLRTKCY-UHFFFAOYSA-N 475.520 4.525 30 40 JJEB N#CCn1c(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc2scc(-c3ccccc3)c2c1=O 57332271 QHVSODAZGFRBCM-OAQYLSRUSA-N 484.581 4.757 30 40 JJEB CCN1C(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)S/C1=N/S(=O)(=O)c1ccc(F)cc1 100973742 LDEMGSHPAUVGHG-FXJLNIFMSA-N 485.606 4.661 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1 170233603 QCUQNCDEYXTGMQ-FQEVSTJZSA-N 458.352 4.843 30 40 JJEB N#Cc1ccccc1CSc1nc2ccc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)cc2s1 408750619 PMFFUUJIALXXKE-BMHXQBNDSA-N 461.568 4.922 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC#N)ccc2ccccc12 409277721 BWTBKJJYNHKPOD-UHFFFAOYSA-N 461.319 4.659 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1cccc([N+](=O)[O-])c1 409279549 IBQBVMLMCLKSRO-UHFFFAOYSA-N 493.317 4.837 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409363869 JMYCMHNBATYXCW-INIZCTEOSA-N 469.998 4.648 30 40 JJEB COc1cc(/C=C2/Oc3c(ccc4c3[C@H](c3ccnn3C(C)C)CC(=O)O4)C2=O)cc(OC)c1OC 1081801640 FNDTZZIWWYSDAH-MZYRPWKCSA-N 490.512 4.547 30 40 JJEB C=CCSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1835446 UOWAXXOIMJZFGQ-GOSISDBHSA-N 466.632 4.724 30 40 JJEB COc1cccc(/C=N/n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)c1OC 2349298 MUQFASMRRLWYMT-KBVAKVRCSA-N 498.587 4.686 30 40 JJEB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2Sc2ccccc2C#N)cc1 3228639 SCPNPWUKTACJSO-MRXNPFEDSA-N 459.527 4.852 30 40 JJEB N#Cc1ccc(C(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)cc2)c(F)c1 8902256 WPUJHTARGBPMFT-UHFFFAOYSA-N 490.407 4.972 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccnc1 9019148 HEHTZAGEWOGWJH-VWLOTQADSA-N 472.541 4.584 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nc5ccc(F)cc5s4)[C@@H]3c3cccnc3)ccc2O1 9242925 GABCEJYYHWXBPB-WHEQGISXSA-N 487.512 4.937 30 40 JJEB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)S/C2=N\c2ccccc2)cc1 9601073 BJVXHDKLZKGKFX-PQHDRGKASA-N 475.570 4.864 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 18010019 CSCOFSRZKKLHKJ-RUZDIDTESA-N 473.525 4.533 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20231430 XHQBNCNTOJEHOZ-RUZDIDTESA-N 478.589 4.570 30 40 JJEB CCOc1cc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O 95201979 MJYMBMQDCSELKW-QHCPKHFHSA-N 484.549 4.933 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)[C@H]2c2cccs2)cc1Cl 102511881 PCJOVSYFDUZKBN-MRJHHRETSA-N 477.026 4.954 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3cccc(Cl)c3)ccc2O1 102883941 FDBASZOBIIAXHK-BGJULJLKSA-N 460.917 4.680 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccccc2)cc1OC 104114017 CRNAKXPEWMFMQQ-ZHHPLPSFSA-N 463.917 4.979 30 40 JJEB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2cccc(C(F)(F)F)c2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 106340724 COVIEYRRXPUUBC-QHAWAJNXSA-N 498.457 4.703 30 40 JJEB CC(=O)O[C@@H]1C[C@@H]2[C@H](/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)[C@H]3/C=C/1C)C2(C)C 137585639 WTURHHSEHGCTBS-YHEIRCIBSA-N 480.601 4.668 30 40 JJEB biogenic,in-vitro C#CCOC(=O)c1cc(I)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 226327268 ADZTWKQBAZAQRY-UHFFFAOYSA-N 491.108 4.976 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 408723360 SKWAJJJRSIJPEX-WXROFEAPSA-N 466.537 4.959 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C/c2cccc(OS(=O)(=O)c3ccc4ccccc4c3)c2)c([N+](=O)[O-])c1 408758519 LRDARQYRRQLKDZ-BUVRLJJBSA-N 492.469 4.870 30 40 JJEB CC(=O)n1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409292340 DNHAVUUNZSXDRZ-UHFFFAOYSA-N 465.351 4.954 30 40 JJEB CCOC(=O)[C@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409306302 OWKDDCPQSYDBPR-KRWDZBQOSA-N 492.532 4.565 30 40 JJEB N#Cc1ccccc1COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl 409343085 IAXYNLXCOHOJMC-UHFFFAOYSA-N 465.296 4.742 30 40 JJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3ccccc3F)ccc2C1=O 2402757 RHYZXIANOCRACX-KSEXSDGBSA-N 450.418 4.687 30 40 JJEB CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 2445268 YZGFSGSTWKDOHX-ZVYABZQBSA-N 455.349 4.884 30 40 JJEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)cc1 2772881 KCOCQCWPAUWBGF-OEAKJJBVSA-N 459.365 4.649 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccccc3OC)c(OC)c2)SC1=S 8872407 JXUQLBVDWHMNNZ-QNGOZBTKSA-N 457.573 4.549 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(F)cc3)ccc2O1 9311933 ZYMDKEKLBJQZDW-CRICUBBOSA-N 457.501 4.970 30 40 JJEB COc1cc(OC)c(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1Cl 20575656 BTRGMCSYLJERAU-NDENLUEZSA-N 490.990 4.905 30 40 JJEB Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 32635244 ZITLZXIYXJGHNC-MANDUPDPSA-N 499.496 4.638 30 40 JJEB COc1ccccc1NC1=C/C(=N/S(=O)(=O)c2ccc(Br)cc2)c2ccccc2C1=O 100822412 CTJIPENAQJRQBP-QOMWVZHYSA-N 497.370 4.828 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C2/C=C/C(=N/Nc3ccc([N+](=O)[O-])cn3)c3cc4ccccc4cc32)nc1 104364355 ZWVOHIFJWGIDRC-ZDSKVHJSSA-N 480.444 4.648 30 40 JJEB O=[N+]([O-])c1ccc(COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cn3)cc2Br)cc1 408750782 RPMKUIWTPRPZPR-YVNNLAQVSA-N 472.255 4.686 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1cccc(F)c1 409070108 XNRMZDXFYNOVKE-HZHRSRAPSA-N 486.499 4.808 30 40 JJEB C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O 409155459 REKDMYLZVFTTRK-XDHOZWIPSA-N 487.375 4.997 30 40 JJEB CCOC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409299519 SVVBPBMJIHVQMN-UHFFFAOYSA-N 467.953 4.922 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1 409359395 ODWYXPVUYRBIGO-CQSZACIVSA-N 490.416 4.993 30 40 JJEB CCOC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1Cl 1014453 CPAQJKLPGIRODL-DMDNQVQLSA-N 474.966 4.914 30 40 JJEB Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(F)cc3)c3nc4ccccc4nc23)cc1C 2408430 QHLHBIXVIWASKW-CCVNUDIWSA-N 473.533 4.638 30 40 JJEB CCCCOc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 4788248 BJKCWLHCIBPGJA-LAMXGVLKSA-N 495.616 4.964 30 40 JJEB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCc1nc2sc3c(c2c(=O)n1CC#N)CCCC3 8718875 OBIWLLVQAROFSQ-GFCCVEGCSA-N 492.384 4.678 30 40 JJEB CCCCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccco2)c2ccccc2S1(=O)=O 9206630 ZWCOMMXJSDMSMF-UHFFFAOYSA-N 465.527 4.883 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9333748 KCWHPLFUBKOQMI-FQEVSTJZSA-N 479.514 4.850 30 40 JJEB COc1cc(C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] 10911896 HKIHZHYAUJSKSD-FATZIPQQSA-N 489.912 4.649 30 40 JJEB CON(C)S(=O)(=O)c1cccc(C(=O)Oc2ccccc2/C=C/C(=O)c2cc3ccccc3o2)c1 13121587 RPHFRANJPQGUPC-CCEZHUSRSA-N 491.521 4.730 30 40 JJEB Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2ccc3ccccc3c2)nc(N2CCOCC2)n1 15162103 PZDVPUYYTBXNPD-OGLMXYFKSA-N 478.560 4.841 30 40 JJEB C=CCSc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1 15819224 SLWSGPMBLOXZPJ-UHFFFAOYSA-N 458.649 4.929 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2Cl)cc1OC 15920283 VAZCQBJSCLHWMS-QFIPXVFZSA-N 467.905 4.771 30 40 JJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc(OCc3ccccc3)c2)s1 16742351 VFXXQWYIABSRQX-OAQYLSRUSA-N 473.510 4.801 30 40 JJEB C[C@H](Cc1ccc2c(c1)OCO2)[C@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccccn3)nn21 18198686 HKDKLUQJVBRRNO-CMJOXMDJSA-N 475.574 4.547 30 40 JJEB CN1CCc2nc(SCC(=O)Nc3c(F)cccc3F)c(C#N)c(-c3cccs3)c2C1 20000515 OTHXANQVICGBOT-UHFFFAOYSA-N 456.543 4.679 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(F)cc1 20133125 JRDUSVZWPQEBHF-HSZRJFAPSA-N 450.510 4.882 30 40 JJEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)c1 102624360 ATZSHGPDCZUAIC-MOBKVPTQSA-N 492.553 4.720 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102859787 ZZNXSYLQGAFWFM-YDJIHCHBSA-N 452.507 4.924 30 40 JJEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223392450 KKEKDJGLLUACQR-HHHXNRCGSA-N 493.003 4.972 30 40 JJEB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)C2CCCCC2)cc1 226064140 OFRFKZZMFTWXFL-UHFFFAOYSA-N 481.618 4.603 30 40 JJEB N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1Br 408738168 RGHJCASXONJMDN-LGJNPRDNSA-N 460.287 4.530 30 40 JJEB CCOC(=O)COc1c(Cl)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 409099153 QPYVYBRZVGDZNY-PGGKNCGUSA-N 475.807 4.664 30 40 JJEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCc1ccccc1 409360331 PCTDWNHXKYJFFM-UHFFFAOYSA-N 455.514 4.691 30 40 JJEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)ccc1OCC#N 409374441 PRJHJRWRVAONBO-BKUYFWCQSA-N 479.558 4.588 30 40 JJEB O=C(C[N+]12CCC(CC1)[C@H](C(O)(c1ccccc1)c1ccccc1)C2)c1ccc([N+](=O)[O-])cc1 1818640 ZCDKFNSQGBARMP-CBKLDFKFSA-N 457.550 4.570 30 40 JJEB COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cccc(Cl)c3)c3nc4ccccc4nc32)c1 2377835 CSEFSESCNHGCQP-MZJWZYIUSA-N 491.960 4.544 30 40 JJEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@@]5(O[C@H]6C[C@@H](C)CN[C@@H]6[C@@H]5C)C(C)=C4C(=O)[C@H]32)C1 5014885 UQVIFHXKIPQADQ-ACHOANOKSA-N 467.650 4.752 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1ccccn1 8918625 NSEAYFHZZQUXNV-LMXVXWCUSA-N 478.633 4.922 30 40 JJEB biogenic S=C(NCc1ccccc1)N/N=C/c1cccc(OCCOc2ccc(Br)cc2)c1 9299657 UQQBCBRDNIJXQN-YZSQISJMSA-N 484.419 4.905 30 40 JJEB C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)N1CCc2ccccc2C1 9327921 WSDRPVJWOSHUMH-UHFFFAOYSA-N 474.630 4.599 30 40 JJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3cccnc3)sc2c1 9425090 PYRQBGSCYVFFSS-JOCHJYFZSA-N 485.521 4.554 30 40 JJEB C=CCn1c(COc2ccccc2F)nnc1SCc1cc(=O)oc2cc(O)c(CC)cc12 9544505 SRKVXAKSVXCGDE-UHFFFAOYSA-N 467.522 4.849 30 40 JJEB N#CCCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)nc2ccccc21 9634756 WXRIJYNOVDIJCA-FQEVSTJZSA-N 462.575 4.567 30 40 JJEB Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cc1 9671110 JRBWJMHLUKYXTQ-UHFFFAOYSA-N 464.591 4.597 30 40 JJEB COc1ccc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)cc1 12622467 DRYICWOFGMSNEM-OEAKJJBVSA-N 474.926 4.894 30 40 JJEB COc1ccc(C(=O)/N=C(/NCCc2c[nH]c3ccc(Cl)cc23)Nc2nc(C)cc(C)n2)cc1 14671529 BQIMEDQRLSKZCI-UHFFFAOYSA-N 476.968 4.677 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)(C)C)cc1 16806149 ZFDRTVVVBNRQFQ-XDHUDOTRSA-N 463.574 4.922 30 40 JJEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 20058946 FRBGVGPLGMAQAG-SIBVEZHUSA-N 468.557 4.741 30 40 JJEB O=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1CN1CCN(c2ccccc2)CC1 20064355 ZIYZZLXPAJNZLC-KRUMMXJUSA-N 464.491 4.953 30 40 JJEB O=C(COc1cccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c1)Nc1ccc(F)cc1 33401788 YGGKUHTYHOJHLP-UHFFFAOYSA-N 461.489 4.971 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 102928256 DKMVSFRSRWIUGV-FYPOKDMHSA-N 479.573 4.503 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)c(C)c1 103129415 LKVGYTRXMVERQU-NPJIAGGLSA-N 472.541 4.896 30 40 JJEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1 408532810 VYTUBKCMTUFIHJ-ZHZULCJRSA-N 470.959 4.999 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccc([N+](=O)[O-])cc1 408788044 AGYRZPQLUXAASF-DEOSSOPVSA-N 482.492 4.915 30 40 JJEB COc1cc(OC)c(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc1Br 408936685 PONNJYDOJYGMEL-BJZVYGDKSA-N 491.363 4.707 30 40 JJEB CCCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccccc1 408960196 DKPXWZSKCZULHM-HRCCQFLKSA-N 488.613 4.514 30 40 JJEB C#CCOc1c(Br)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 409168766 SKSGDTKROITJEA-GZTJUZNOSA-N 475.726 4.611 30 40 JJEB CCOC(=O)Cn1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)c2ccccc21 409221684 UTMCHIPSRNARHK-GNPNYKALSA-N 463.559 4.837 30 40 JJEB COc1cccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)c1O[C@@H](C)C(=O)O 409233863 IDULYNWVWVAZAG-GCHMITLFSA-N 478.526 4.944 30 40 JJEB C[C@@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br)C(=O)O 409279137 HQSPWXKUCPFHBR-OAHLLOKOSA-N 498.377 4.941 30 40 JJEB CCOC(=O)Cn1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21 409286413 YQVNHUWRCZWMBJ-UHFFFAOYSA-N 456.546 4.844 30 40 JJEB C=CCOc1cccc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)c1 409332404 QMCQVCWVLFHQDG-RGVLZGJSSA-N 454.617 4.700 30 40 JJEB Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCCN2Cc2cccn2-c2ccccn2)n1 585294131 OOYUAJUFUZMFTG-DEOSSOPVSA-N 450.550 4.708 30 40 JJEB CC(C)OC(=O)COc1ccc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385561 VRGAMFGQTOSLPA-RWPZCVJISA-N 475.932 4.930 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nc2cc(C(=O)O)ccc2c1=O 2664353 YCNGEILJMGJVEX-UHFFFAOYSA-N 471.538 4.679 30 40 JJEB CCOC(=O)c1c(NC(=O)CSc2nc3cc(OC)ccc3cc2C#N)sc(C(C)=O)c1C 6089451 KFIXGTXNXIYOSZ-UHFFFAOYSA-N 483.571 4.595 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 6442952 COAMIROMXAYJLD-ZBLYBZFDSA-N 491.584 4.563 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(C)n2-c2ccccc2)n(Cc2ccc(F)cc2)c1C 9206977 QRPSAXGJISGQNJ-UHFFFAOYSA-N 474.565 4.784 30 40 JJEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(Cl)cc2)cc1 9324686 IRMDLKIQOQKZLI-QFIPXVFZSA-N 491.887 4.990 30 40 JJEB COc1ccc(CCn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3/N=C/c2ccccc2)cc1 9345748 AWLLPPLYBGBNJA-UXHLAJHPSA-N 488.551 4.736 30 40 JJEB CN(CCN(C)/N=C/c1cc(Cl)cc(Cl)c1O)/N=C/c1cc(Cl)cc(Cl)c1O 9659874 IIDGJHNKBHHEFQ-WDBPGAOMSA-N 464.180 4.943 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)nnc12 9716015 MPDLDQWSVMLQAD-UHFFFAOYSA-N 487.560 4.752 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccs3)o2)n(Cc2cccs2)c1C 9866600 MHHRADAGCADSOJ-UHFFFAOYSA-N 455.590 4.929 30 40 JJEB CCCCC(=O)O/N=C(\N)c1nc(N(CC)c2ccccc2)nc(N(CC)c2ccccc2)n1 12419591 CRIBMCVKDDRHOT-UHFFFAOYSA-N 461.570 4.541 30 40 JJEB COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(/C=N/Nc3nc4ccccc4s3)c2C)c1 12558679 XSPHSMUYYWVFGR-DHRITJCHSA-N 462.531 4.723 30 40 JJEB C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2cccs2)[nH]1 12797296 HMRMSHWEIPDJLM-UHFFFAOYSA-N 455.428 4.664 30 40 JJEB C[C@H]1CCc2c(sc(NC(=O)Cn3cnc4scc(-c5ccc(F)cc5)c4c3=O)c2C#N)C1 13038522 IJDWGMDPFWPTRT-ZDUSSCGKSA-N 478.574 4.961 30 40 JJEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3F)C(=O)N2Cc2ccco2)cc1 13139353 RLSZUXFYPBXFOS-ZPKJPUMHSA-N 453.495 4.588 30 40 JJEB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(I)cc2)C2=C(CC(C)(C)CC2=O)N1 19535506 HRJBTCZTXKRKKF-LJQANCHMSA-N 479.358 4.847 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C)cc1 20289613 NBTOYRDPRDIEGR-CLOONOSVSA-N 462.590 4.629 30 40 JJEB Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1 40059562 OMYJRJNJGPCALW-UHFFFAOYSA-N 484.482 4.995 30 40 JJEB N#Cc1ccc([C@@H]2[C@@H](Oc3ccc(F)cc3Cl)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1 48253295 CXYLDKBIHLTBDO-DNQXCXABSA-N 493.922 4.579 30 40 JJEB COC(=N[C@H](N(C)c1nc(-c2ccccc2)[n+](-c2ccccc2)s1)C(Cl)(Cl)Cl)OC 57291985 YDFGILSJMVRVDN-QGZVFWFLSA-N 486.832 4.868 30 40 JJEB Cc1c(-n2c(-c3ccccc3)cs/c2=N\N=C/c2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C 100841039 CLFWODPOROOLGK-QNEIDSBWSA-N 481.581 4.644 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1C 102535981 UHDSVRGEIFPFMR-SBXHHDGASA-N 450.579 4.547 30 40 JJEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCOC)c1 102882922 BKCHLSYGGQTVRH-YJBPAFNHSA-N 479.573 4.647 30 40 JJEB COC(=O)CC[C@H](C)[C@H]1CC[C@@]23O[C@]24CC[C@H]2C[C@@H](OC(=O)OC)CC[C@]2(C)[C@H]4CC(=O)[C@]13C 118921846 JQFSLGMRUMUBID-JIAXADNNSA-N 476.610 4.841 30 40 JJEB C=CCn1c(C)c(C([C@@H]2C(=O)CC(C)(C)C[C@@H]2O)[C@@H]2C(=O)CC(C)(C)C[C@@H]2O)c2ccccc21 408809820 JNBZVPSFXFTQOV-YCINUXDISA-N 465.634 4.952 30 40 JJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc([N+](=O)[O-])ccc2O)cc1C(C)C 409274481 DMYMFNXWLUVIOH-UHFFFAOYSA-N 472.501 5.000 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)N[C@H](C)c1ccccc1 409353796 RRMODWGVOXVEDQ-LJQANCHMSA-N 466.607 4.720 30 40 JJEB C=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2sc(-c3ccccc3)cc2c1=O 710371 ZXJNKAINZSBBMN-UHFFFAOYSA-N 473.579 4.699 30 40 JJEB COc1cccc(/C=N/n2c(N)c(C(=O)Nc3ccc(Cl)cc3)c3nc4ccccc4nc32)c1 2368924 OIXWOZDBOLXMEQ-CCVNUDIWSA-N 470.920 4.963 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 8837393 OUDRLUDMRMYLQW-AREMUKBSSA-N 492.616 4.509 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nccn2-c2ccc(Cl)cc2)n(C[C@H]2CCCO2)c1C 9201564 VYKYVEIDMOVWJL-LJQANCHMSA-N 469.998 4.726 30 40 JJEB N#CCCN(C(=O)CSc1nc2ccccc2c2nc3ccccc3n12)c1ccc2c(c1)OCCO2 9493257 QWSQBCCEPQRSFG-UHFFFAOYSA-N 495.564 4.846 30 40 JJEB COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 12642427 JYYQGGFJWDEWOC-DEOSSOPVSA-N 486.572 4.521 30 40 JJEB COc1ccc(/C=N/n2cnc3c([nH]c4ccc(F)cc43)c2=O)cc1CSc1ccccn1 13639064 NOWRCMOWLQYZOJ-KVSWJAHQSA-N 459.506 4.595 30 40 JJEB CCOc1cc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)ccc1OCc1ccc(Br)cc1 27563761 VYQSQCDXCQWEKZ-QFIPXVFZSA-N 483.366 4.896 30 40 JJEB CCC(=O)N1CCN(c2oc(-c3ccc(COc4ccc5ccccc5c4)o3)nc2C#N)CC1 39404142 LAGUEUOUSSFKBH-UHFFFAOYSA-N 456.502 4.597 30 40 JJEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1cccs1 101101301 ZZBDNECEBJEITQ-GHNGSUTGSA-N 455.333 4.528 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1cccc([N+](=O)[O-])c1 408798566 VXQVLVUFTRCFFU-XMMPIXPASA-N 482.492 4.915 30 40 JJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 408929985 QMOZJVVNTBSIEQ-VTNZUCANSA-N 473.982 4.597 30 40 JJEB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O 409210274 JAVVQHAYNQNMQK-BDQMVGTNSA-N 480.542 4.524 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3c(C)n(C)n(-c4ccccc4)c3=O)[C@H]2c2ccccc2F)cc1 8996149 HFAWRGZEIVLTJK-VWLOTQADSA-N 497.526 4.715 30 40 JJEB CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1 9329053 HYNKXEUWXFFNCU-NKHPTUSLSA-N 492.616 4.562 30 40 JJEB COc1cc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc1OC 9347969 UVKNGJFYEPCNQC-HSZRJFAPSA-N 478.574 4.618 30 40 JJEB N#Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)sc2c1CCC2 9464722 XQTXKDFZCPCRNV-UHFFFAOYSA-N 498.029 4.761 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCCc3cc(OC)ccc32)c1 10542199 WXHPOMBOYDUIRB-UHFFFAOYSA-N 462.571 4.670 30 40 JJEB Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1 13027088 OBPFAFXILMBLKJ-UHFFFAOYSA-N 499.596 4.571 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(I)c(O[C@H](C)CC)c(OCC)c2)C1=O 16610346 KGINUDYNWWXVSO-PILJQMSFSA-N 485.343 4.537 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)c(OCC)c2)cc1 16734385 KFYPSBZNVIRBRF-DEOSSOPVSA-N 475.497 4.727 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Br)c1 20190775 GOEZBGLQUDWNQA-NRFANRHFSA-N 471.395 4.678 30 40 JJEB C=CCOc1cccc(/C=C2\C(=O)N(c3cccc(Br)c3)C(C)=C2C(=O)OC)c1 59959306 ASDSNCZUTBIWKL-MOSHPQCFSA-N 454.320 4.891 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 96301081 OUUMHLUSAOMNTE-XMMPIXPASA-N 459.546 4.649 30 40 JJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)ccc1OC(C)C 102377723 RJDNMABUOIBSJK-NXLSWJSLSA-N 487.512 4.707 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(Br)cc2)cc1C 102521669 TWBLCFYOTWTJPX-GHNGSUTGSA-N 485.359 4.849 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)c(Cl)c1 102712280 CDRQXSIRQVDIES-NHFXJNLRSA-N 464.345 4.769 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C)o1 102733780 UYUNYWGASNUDQE-NXLSWJSLSA-N 461.514 4.544 30 40 JJEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 102879351 YDNZNBQZYGPBLQ-NHFXJNLRSA-N 468.506 4.543 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)c(OCC)c2)cc1C 103143724 GNDCYJZSQZXHDB-NPJIAGGLSA-N 497.588 4.736 30 40 JJEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 104137907 MDKNEIYBDJJWHO-JBCNATCCSA-N 464.861 4.883 30 40 JJEB N=C1S/C(=C\c2cc(Br)cc(Br)c2O)C(=O)[C@@H]1c1nccs1 409336348 NTQWRRZHKXUBMB-OGRJQMIUSA-N 460.172 4.792 30 40 JJEB COc1cc(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC#N 409401739 FHXIXYLDSVQJRM-UHFFFAOYSA-N 489.329 4.619 30 40 JJEB NCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 1083811123 YYFWRNDVQPUFLV-UHFFFAOYSA-N 475.167 4.674 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC(C)=O)cc1 1427471 KAPQGIUOKOUHRH-SBUREZEXSA-N 451.544 4.598 30 40 JJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5)nc4c32)cc1OC 2407885 BUXXWKYNZFAQBV-JOCHJYFZSA-N 482.540 4.976 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2scc(-c3ccc(C)o3)c2c1=O 2886845 PWPIRIMEESCNDN-UHFFFAOYSA-N 467.572 4.952 30 40 JJEB C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O 6001626 QKEDJCCCNZWOBS-TYFWRAIDSA-N 454.519 4.580 30 40 JJEB biogenic,in-vitro CCn1c(SCC(=O)N(CCC#N)c2ccc(C)cc2)nc2sc3c(c2c1=O)CCCC3 9585801 ZRHCEBJSLAYQJK-UHFFFAOYSA-N 466.632 4.704 30 40 JJEB C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 10692028 UVMMHVYIMBWQMU-UHFFFAOYSA-N 483.417 4.739 30 40 JJEB C#CCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C(=O)OC)cc2)N(C)C1=O 12465759 QXUABWONEVRRSL-BVGVAWRYSA-N 456.523 4.872 30 40 JJEB Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc1 14358081 VFJBZBZTWFSMDK-UHFFFAOYSA-N 469.563 4.884 30 40 JJEB C=CCOc1c(Br)cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1OC 16195402 HHKPDZCFRVURGZ-UHFFFAOYSA-N 470.751 4.786 30 40 JJEB C#CCOc1cc(Br)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OCC 59106061 JVCMPPNLFYXCBE-YBFXNURJSA-N 475.339 4.891 30 40 JJEB COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)c1C 102543625 YJDCMDDSTRZPCB-ZZIWUOEGSA-N 487.556 4.558 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(Oc2ccccc2)c1 102803823 AQBKDABPQPTVNR-NPJIAGGLSA-N 473.525 4.864 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Oc3ccccc3)c2)cc1C 102879075 DIHYVADPYMNWRM-CZNAVJSXSA-N 486.568 4.779 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)cc2)cc1 102883306 LQMKADXBWIQNCA-JBCNATCCSA-N 464.543 4.794 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 108083381 FWNPFMGUHLMMGW-RBUKOAKNSA-N 458.628 4.537 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1ccccc1F 408695382 SUQQIXITBUNZBY-KGENOOAVSA-N 478.520 4.546 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(C(C)=O)c2ccccc12 409277281 AOHPSRHGIHVHIQ-UHFFFAOYSA-N 451.324 4.527 30 40 JJEB COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(C)(C)C 409301687 DCFFAXUBDQFPJS-UHFFFAOYSA-N 458.356 4.783 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O 409319483 GZGULCSWPKHFGD-SNVBAGLBSA-N 479.718 4.822 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 409408466 XVUJRUXYABJZNV-LKSLQULUSA-N 466.537 4.959 30 40 JJEB COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)ccc1Oc1cc([N+](=O)[O-])ccc1C(F)(F)F 1004251 GTFPBCFVROAHBZ-IUXPMGMMSA-N 481.408 4.521 30 40 JJEB CCOc1cc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)cc3)c3nc4ccccc4nc32)ccc1O 1897559 URVLKLOUYNKPOB-WKULSOCRSA-N 480.528 4.714 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC 8836170 WQMLQPJMSNTVHI-HXUWFJFHSA-N 476.510 4.998 30 40 JJEB O=C(/C=C/c1ccccc1)C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21 8921201 UWXIHMBOFMWZGZ-HEAKDJBOSA-N 476.370 4.899 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)cc1Cl 9462435 GSBPDXLXVXUGFL-OAQYLSRUSA-N 486.355 4.867 30 40 JJEB CCOC(=O)COc1c(Br)cc(/C=N/NCc2ccc(Cl)cc2)cc1OCC 10119120 TWOYBLLHMLFEEG-WYMPLXKRSA-N 469.763 4.567 30 40 JJEB C=CCSc1ccccc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2Cl)C1=O 12814882 BJGGCYKNEAOURR-NRFANRHFSA-N 464.374 4.677 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C)cc1 20289609 NBTOYRDPRDIEGR-UQBPGWFLSA-N 462.590 4.629 30 40 JJEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 20562000 ZZTRMSHAVDWZQF-AROABOAQSA-N 480.388 4.948 30 40 JJEB CC(C)n1ncc2c(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cc(-c3ccccc3)nc21 23438026 DWMRRGYFMRMCCO-UHFFFAOYSA-N 464.573 4.509 30 40 JJEB CCCCN1C(=O)CC[C@H](C(=O)OCc2cn3ccccc3c2C#N)[C@H]1c1ccccc1OC 32899042 IGEALGKYWOANFC-HFZDXXHNSA-N 459.546 4.643 30 40 JJEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C3/C=C(C)CC(C)(C)C3)c([N+](=O)[O-])c2)cc1 33040417 HOCIOJOUYSNKHR-QJOMJCCJSA-N 458.540 4.938 30 40 JJEB COC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1/N=C/c1ccccc1O 33246277 IFBLLVYNSONXNA-RWOVVYLESA-N 453.336 4.757 30 40 JJEB CCN(CC)C(=O)[C@H]1CCCN(CN2C(=O)/C(=N\c3cccc(C(F)(F)F)c3)c3ccccc32)C1 100187279 SNFQSICXRFOXQJ-IGDUMRHHSA-N 486.538 4.711 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC(C)C)c(OC)c1 102559492 BIVNNKYGOZFJEW-LIAVLPADSA-N 450.535 4.713 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102655288 DJUBDMOXPJPVIA-PLWHFILJSA-N 469.537 4.683 30 40 JJEB O=C1NC(=Nc2ccc(C(=O)O)cc2)S/C1=C\c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1 408990565 KZBZSDSNDBOYPC-PDGQHHTCSA-N 478.511 4.731 30 40 JJEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c(OCC(N)=O)c(Cl)c1 409226037 SJOMSWZRVZACOE-UHFFFAOYSA-N 491.415 4.831 30 40 JJEB O=C(COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1)N1CCOCC1 409231803 KUQRFZLRFZTJBS-RWTYZJABSA-N 499.592 4.733 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 1528849655 HUSZMYBYCYCRQN-ATTSSFKASA-N 478.548 4.814 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 633845 CVPAJZYMRUDBTQ-UHFFFAOYSA-N 494.379 4.571 30 40 JJEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccccn3)[nH]c(=O)c21 4787170 ZUDCURMRCCNUPV-HXUWFJFHSA-N 474.586 4.666 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)C)cc1 9184865 OBDGZVFAWAJKCN-IUKMQXEJSA-N 464.606 4.972 30 40 JJEB N#CCCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1ccccc1 9283410 KUPMRFOSBIDNKP-UHFFFAOYSA-N 478.961 4.730 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(O)cc1 9477380 LPJROJKHCXZWIN-RUZDIDTESA-N 473.525 4.504 30 40 JJEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2ccccc2n1CCc1ccccc1 9615372 ZPKAITPHWZZCFA-UHFFFAOYSA-N 457.515 4.790 30 40 JJEB Cc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)c(C)n1-c1ccccc1 12522139 TWWJJTXIUSHKAE-SFQUDFHCSA-N 490.629 4.997 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(CC=C)c2C)nnc1[C@@H]1COc2ccccc2O1 13112839 YMMIBWHFCAIUSO-QFIPXVFZSA-N 450.564 4.556 30 40 JJEB COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OCC(=O)N1[C@@H](C)CCC[C@H]1C 13343349 FYHKZJUWFPXXJM-HHOMOKBVSA-N 473.957 4.661 30 40 JJEB COc1ccc([C@H]2CCCN2CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)c(OC)c1 14076087 RBLANAABPBURKM-HSZRJFAPSA-N 450.583 4.885 30 40 JJEB COc1c(Br)cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1Br 59433801 IHHIOYXGXOCPIQ-GZIVZEMBSA-N 497.212 4.753 30 40 JJEB C=CCN1CC(Oc2ccc(OC)cc2)=NC(SCC(=O)Nc2cc(Cl)ccc2Cl)=N1 62750979 MDSAJVSBBFPGRF-UHFFFAOYSA-N 479.389 4.924 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(N(C)C)c(Br)c2)S/C1=N/c1ccc(C(=O)OC)cc1 96624388 PDRRHSQLXYHKDW-BBWXTVSKSA-N 488.407 4.926 30 40 JJEB COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N\c3ccc(F)cc3)S2)cc1 100143501 AFSMKZQADQAOOR-ZLFZTWPOSA-N 491.544 4.773 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1 101313651 DHCMYSOYSCKPFU-NEMSTITPSA-N 471.509 4.790 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 103854626 LEYBGICQBAQZDR-SBXHHDGASA-N 487.508 4.507 30 40 JJEB C[C@H]1C(=O)OCC2=C3C[C@@H](CC[C@]3(C)C=CC2=O)[C@@H](C)C(=O)OCC2=C3C[C@H]1CC[C@]3(C)C=CC2=O 104233484 ILKXBUFXPNPCHO-FMOFITHISA-N 492.612 4.842 30 40 JJEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)cc(I)c1O 408723798 ONBGNWATBDFZGG-LICLKQGHSA-N 494.354 4.904 30 40 JJEB O=C1NC(=Nc2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1cc(Br)ccc1O 408753392 PBYRCBRHFMLBSW-MKMNVTDBSA-N 454.689 4.608 30 40 JJEB CCOc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1I 409218127 SSFLFYWMMCZPDJ-FBPBHIITSA-N 458.365 4.779 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc(C)ccn2)c1C 409279485 GZWBKJWAHYJPJP-UHFFFAOYSA-N 464.367 4.715 30 40 JJEB CCOc1cc(N(C)C)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531122541 NNIULIPUYWMHBN-QFEZKATASA-N 471.399 4.803 30 40 JJEB Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc23)c1 2414448 UKRMMYQNBLEVLS-MZJWZYIUSA-N 475.961 4.844 30 40 JJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F 3233071 JKTZIYROVGODRW-UHFFFAOYSA-N 464.909 4.781 30 40 JJEB CCOc1ccccc1/C=C/C(=O)c1cc(Br)cc(Br)c(=O)c1O 8397916 CUHZYJWFKFDMDT-BQYQJAHWSA-N 454.114 4.572 30 40 JJEB C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]nc1-c1ccccc1)c1ccccc1 9354936 VZEIFTWWEGPSOR-NFUVJGLDSA-N 462.513 4.610 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccncc1 9464007 NSXRSSAZPRSWCW-UHFFFAOYSA-N 453.877 4.929 30 40 JJEB N#C[C@]12CN(c3ccccc3)C[C@](C#N)(C(=S)N3CN(c4ccccc4)CN=C31)C21CCCCC1 20348091 OQYMDCAIRQPAHR-RRPNLBNLSA-N 480.641 4.954 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1 102551916 YQNDXVLMXAGQEQ-CJJGVWJISA-N 485.536 4.869 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccc(Cl)c1 102880281 MJTQFNFBNFWHFV-HOGKFDNTSA-N 456.970 4.502 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 108083391 FWNPFMGUHLMMGW-MOPGFXCFSA-N 458.628 4.537 30 40 JJEB O=[N+]([O-])c1ccccc1-c1ccc(/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)o1 408725199 DKALGLWGEMTTAA-WPWMEQJKSA-N 492.499 4.817 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)S1 409077139 CPUMEGQMNHHLFX-JCMHNJIXSA-N 495.597 4.930 30 40 JJEB C#CCOc1ccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1OC 409163181 NBRPNSUUIFRKBR-UNOMPAQXSA-N 458.333 4.706 30 40 JJEB COc1cc(Br)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1OC 409174294 REJKMUVALPIYEU-CAOOACKPSA-N 459.321 4.574 30 40 JJEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCc1cccc(C)c1 409352933 XPSDWGVZVLOINQ-UHFFFAOYSA-N 455.514 4.609 30 40 JJEB CCOC(=O)[C@H](C)Oc1ccc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385830 YWLDIWIRDHCNMB-SSGLAOATSA-N 475.932 4.930 30 40 JJEB Cc1ccc(N2C(=O)[C@](NC(=O)c3cccs3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2263605 VHHRCDAMQUFFHT-QFIPXVFZSA-N 462.493 4.777 30 40 JJEB COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccccc2)cc1 2401635 AWACTGZUJJLTTL-OAQYLSRUSA-N 452.514 4.967 30 40 JJEB COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O 9014929 YHOCHBQQNZVUFM-IBGZPJMESA-N 499.317 4.551 30 40 JJEB O=C(O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 9019854 ZWRJZEJXDUOXAX-HXUWFJFHSA-N 478.298 4.930 30 40 JJEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3F)C(=O)N2Cc2ccccc2)cc1 9850620 KXLATPLZBFAMNN-YMVPSHTBSA-N 463.534 4.995 30 40 JJEB CCOc1cc(/C=N/Nc2ccc(Br)cc2)cc(I)c1O 13915279 NJAQGHSBTIVKGG-GIJQJNRQSA-N 461.097 4.604 30 40 JJEB O=C1c2cccc3cccc(c23)C(=O)N1/N=C/c1c(O)cc(Br)cc1Br 16431701 RZYBDXDDCWSCQA-LSFURLLWSA-N 474.108 4.701 30 40 JJEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 16734938 OAVFGZQDJSTPSL-QVKFZJNVSA-N 490.339 4.522 30 40 JJEB CCCCN1C(=O)CC[C@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1OC 21144019 IOZBPYASKSZNSB-WIOPSUGQSA-N 486.534 4.962 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2)cc1 102929463 YPFXJIOTYDRTQM-MRJHHRETSA-N 464.543 4.794 30 40 JJEB CCOc1cc(/C=C2/SC(=Nc3cc(Cl)ccc3Cl)NC2=O)ccc1OCC(=O)O 408748566 FERXZYGPKJCNIO-CAOOACKPSA-N 467.330 4.747 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccccc1C#N 408787631 CWFGQNTZOZISIX-VWLOTQADSA-N 462.505 4.879 30 40 JJEB CCOc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)N(CC(=O)O)C2=C1C(=O)CCC2 409041424 JKOOPEKYCKPFHG-UHFFFAOYSA-N 464.345 4.890 30 40 JJEB CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)OC)c(OC)c2)S/C1=N/c1ccc(F)cc1 409249344 KGVJYQFVXHLAOM-MJCMWSLQSA-N 478.929 4.663 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(Oc2ccc([N+](=O)[O-])cn2)c1 409293650 ZHLDJWPPSIUUDR-UHFFFAOYSA-N 494.305 4.699 30 40 JJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccc(Br)cc1 409362284 TWABHELYEVJIAH-UHFFFAOYSA-N 494.345 4.725 30 40 JJEB N#Cc1ccccc1Cn1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c2ccccc21 8451345 JUIKPLCOWOKHPL-QRVIBDJDSA-N 480.524 4.532 30 40 JJEB N#Cc1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1 8759608 DZOFSNIDFCHUAX-UHFFFAOYSA-N 470.938 4.842 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 9007823 WZYRZRDNGLJOCN-SANMLTNESA-N 492.616 4.960 30 40 JJEB CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 13879916 PTWOHLPKYIUOKF-GFDWPABASA-N 468.362 4.688 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1 19855465 KKHGQWFUJFXCDQ-HXUWFJFHSA-N 462.384 4.633 30 40 JJEB N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)S2)CC1 20440363 RZGFKXLWMBBAQZ-UYRXBGFRSA-N 461.374 4.755 30 40 JJEB CCCCCCCN1C(=S)N(Cc2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OC)cc1 29748729 QYWMZQCHCMNHOR-HSZRJFAPSA-N 495.645 4.770 30 40 JJEB COc1cc(Cl)c(C)cc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1 31773910 MSHIZVLEYOHYIZ-UHFFFAOYSA-N 475.357 4.663 30 40 JJEB CCCCC1CCC(c2nc(C#N)c(N3CCC(C(=O)Nc4c[nH]ccc4=O)CC3)o2)CC1 32093825 IVWBCEPPPUQMSZ-UHFFFAOYSA-N 451.571 4.554 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1C 34690727 OTPNCNPXVHSFIL-INIZCTEOSA-N 469.998 4.648 30 40 JJEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 101864250 LIAGXIVRRHQKPK-SBXHHDGASA-N 487.512 4.647 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccc(Cl)cc1 408719741 QAFZNMOFYRNJTA-IZVDITOOSA-N 476.960 4.849 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccc(Cl)cc1 408719742 QAFZNMOFYRNJTA-WHWZAABHSA-N 476.960 4.849 30 40 JJEB C#CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409287337 UDURIZZWPZTWMZ-UHFFFAOYSA-N 492.535 4.779 30 40 JJEB Cc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC(=O)O 409287891 AIMMJXOOMYKTKL-UHFFFAOYSA-N 495.377 4.686 30 40 JJEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 409296383 QUVRYXHMDQKWGB-UHFFFAOYSA-N 460.833 4.959 30 40 JJEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nn32)ccc1O 1282973 COKPFIWQSIJDFJ-NRFANRHFSA-N 468.966 4.960 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 1481273 RONBJCWGBMETCC-LJQANCHMSA-N 496.516 4.559 30 40 JJEB Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc23)c1 2422616 GEOKKBNVWYDCCG-FJEPWZHXSA-N 494.580 4.980 30 40 JJEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 2625627 AWQJAEPBGJSOBL-HSZRJFAPSA-N 453.999 4.793 30 40 JJEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccccn3)[nH]c(=O)c21 4787163 ZUDCURMRCCNUPV-FQEVSTJZSA-N 474.586 4.666 30 40 JJEB O=C(Oc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1)c1ccco1 6473860 BPSWHJXYVTYCME-OVVQPSECSA-N 483.532 4.864 30 40 JJEB COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1 8818445 PHTGBHBPNGUATK-FJEPWZHXSA-N 492.539 4.705 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 8836789 FFDQRZIAPDHDBB-OAQYLSRUSA-N 492.509 4.698 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cc(OC)c(O)c(OC)c2)cc1 9547618 HHEOONDOQXWJSV-NPMXOYFQSA-N 462.502 4.673 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(SCc3csc(-c4cccc(OC)c4)n3)nnc12 9956296 UKWPDXLWYDBNEZ-UHFFFAOYSA-N 461.572 4.655 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)c(Cl)c1)C(=O)[C@@]2(NC(=O)c1cccnc1)C(F)(F)F 12402210 WEJJBWVLOZYHKM-JOCHJYFZSA-N 495.860 4.595 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2cccc(Cl)c2)nc1C 13549903 OJRJEBBTOVUWHM-INIZCTEOSA-N 472.906 4.576 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(C)s2)cc1 16741834 NHCKDMBHIJGZGL-HXUWFJFHSA-N 461.499 4.774 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)c1 20266913 RGHKQKGMZCKCEH-SIBVEZHUSA-N 492.616 4.719 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C 33397112 CNRFOCGBNCQYDY-HXUWFJFHSA-N 477.634 4.920 30 40 JJEB CCN1C(=O)/C(=C\c2cc(Br)c(OC)cc2OC)S/C1=N\c1ccc(C(=O)O)cc1 33560425 VKQLAWHODJYJHR-DBOFRQRBSA-N 491.363 4.788 30 40 JJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1 408929463 JUNJAQLSONORAF-DAZATKBVSA-N 460.939 4.548 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCCC 409070315 ZXPYDDBAIDBDDU-CPNJWEJPSA-N 499.361 4.641 30 40 JJEB CCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1C#N 409085999 XWBWIAVYDKREDR-HMAPJEAMSA-N 461.587 4.926 30 40 JJEB COc1cc(OC)c(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1Br 409124083 GRPDMFHLPSIRHZ-PXNMLYILSA-N 481.755 4.520 30 40 JJEB COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc(Br)c1OC 409134212 OBYYQWJHFSBFPP-DHDCSXOGSA-N 481.755 4.520 30 40 JJEB C#CCOc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409291954 ZAEQDJDNDLKTHC-UHFFFAOYSA-N 492.413 4.885 30 40 JJEB COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)C 409297649 UPBHRDBDMVGQGB-UHFFFAOYSA-N 488.382 4.969 30 40 JJEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1O[C@@H](C)C(=O)O 409306724 QQPDXKICPGMRDJ-KRWDZBQOSA-N 497.507 4.943 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OC(C)=O 409314740 HCGUAEMEDILTKJ-UHFFFAOYSA-N 492.757 4.581 30 40 JJEB C=C[C@@H]1C=C(C)[C@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@]4(O)C[C@H](C(=O)N4)C(=O)[C@H]31)[C@H]1[C@@H](C)C[C@@H](C)C[C@@]21C 514287836 OCUONUXNKYDHKY-GNHGATFCSA-N 489.656 4.697 30 40 JJEB biogenic,in-vitro C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC(C)=O)c(OCC)c1)N(C(C)=O)c1ccccc1-2 2113626 TYYWQKGOAITUAW-DEOSSOPVSA-N 492.557 4.585 30 40 JJEB COc1ccccc1N(CCC#N)C(=O)CSc1nc(-c2cc(Cl)ccc2Cl)n[nH]1 2625200 WKOQPDJSOWRPDI-UHFFFAOYSA-N 462.362 4.826 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9339649 NQSPGYOTOKPYAE-LJQANCHMSA-N 450.447 4.820 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(Br)c1 9762352 QXIRLBSFTVBOHY-PCFDJQJPSA-N 471.351 4.689 30 40 JJEB COc1cc2c(cc1OC)C1=C[C@H](c3cc(C#N)n(C)c3C)C3=C(CC(C)(C)CC3=O)N1CC2 13591376 KHEVENMGOWMWMZ-OAQYLSRUSA-N 457.574 4.862 30 40 JJEB Cc1nc(Cc2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCCC3)o2)cs1 14201410 UZNMZLYSNXENHQ-UHFFFAOYSA-N 470.624 4.951 30 40 JJEB O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccc(N3CCNCC3)cc2)c1O 19418468 AYFOYPMCEXVOMI-JVWAILMASA-N 450.926 4.705 30 40 JJEB CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 20444194 KFRJCXCZJYNPMZ-BCHFMIIMSA-N 492.616 4.719 30 40 JJEB C[C@@H](Sc1nc(O)c(C#N)c(-c2ccccc2)n1)C(=O)Nc1ccc(N2CCCCC2)cc1 24754800 ZHCHAXNDTHECOH-QGZVFWFLSA-N 459.575 4.830 30 40 JJEB C[C@H]1CN(S(=O)(=O)c2cccc(-c3csc(N/N=C\c4ccc(Cl)cc4)n3)c2)C[C@@H](C)O1 32636437 UIEYAWCMPMOZRC-SPINVJGMSA-N 491.038 4.707 30 40 JJEB CCOc1ccc(C(=O)C2=CN(c3cc(OC)cc(OC)c3)c3ccccc3S2(=O)=O)cc1 32984300 YCNUEOMZAJCUIV-UHFFFAOYSA-N 465.527 4.752 30 40 JJEB C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1nccs1 33705905 YGFUSEDTXAZZNE-UHFFFAOYSA-N 451.577 4.692 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2F)cc1OC 35147138 JWQHZHJOSZOWCW-VWLOTQADSA-N 475.516 4.972 30 40 JJEB Cc1ccc(Cl)cc1/N=C1/NC(=O)/C(=C/c2cc(Br)c(N3CCOCC3)o2)S1 59247981 BSLBYXBGNNKBIR-YBEGLDIGSA-N 482.787 4.732 30 40 JJEB Cc1c(/N=C/c2ccccc2OC(=O)c2cc3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C 100840911 FTFLPSAAJPVJCP-STBIYBPSSA-N 479.492 4.561 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102804058 MEAOLPJFZXIHGW-MOBKVPTQSA-N 493.357 4.865 30 40 JJEB O=C1C(=O)N(CCc2ccccc2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2 102896606 WZCFADFLHRZCFW-NXLSWJSLSA-N 475.928 4.776 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccccc2)cc1 408614799 IEUWYFBRWVJBRR-UHFFFAOYSA-N 450.560 4.648 30 40 JJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 409106915 PXZYBSCHLTUBOF-LGJNPRDNSA-N 451.870 4.939 30 40 JJEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCC(=O)Nc1ccccc1 409337674 XTWLQTHKACDVKD-VLUODGHRSA-N 479.583 4.977 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 409354709 BJRVTZHLRDBANM-UHFFFAOYSA-N 485.283 4.778 30 40 JJEB COc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)C[C@@H](c3ccccc3)CC4)C2=O)cc1 1009880 XXGKMGOFSRDVMS-UUOWRZLLSA-N 469.566 4.659 30 40 JJEB Cc1ccc(NC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)cc1C 2320464 MSPIXVCUKHJRFX-XMMPIXPASA-N 494.574 4.958 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 9302134 OMTDHDRSTNVAAN-MRJHHRETSA-N 469.651 4.821 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc3ccccc23)c(OC)c1 9446441 YWOAQTJLOSTIQA-QLXKLKPCSA-N 452.514 4.864 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1ccccc1OC 9883049 XLRTWVHVGGBYJC-UHFFFAOYSA-N 493.467 4.798 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2OC)cc1OC 15920253 ILGZKJIMQTYROJ-QHCPKHFHSA-N 479.554 4.595 30 40 JJEB O=C(/C=C\c1ccccc1)CC1=C2C(=O)N(c3ccccc3)N[C@H]2N=C1CC(=O)/C=C/c1ccccc1 17142974 UHSXOCZMZZRUJK-VSTURJBGSA-N 487.559 4.960 30 40 JJEB O=C(COC(=O)C[C@@](O)(c1ccco1)C(F)(F)F)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 102859417 XFWVHLOXZDOBIE-OAHLLOKOSA-N 493.278 4.639 30 40 JJEB COc1ccc(NS(=O)(=O)c2ccc(C)c(N/N=C3\SC(=N)N=C3c3ccc(F)cc3)c2)cc1 102949513 QQYHEJIEMMIXPT-YTZIEHQFSA-N 497.577 4.840 30 40 JJEB O=C(C[C@@H]1S/C(=N/c2ccc(Cl)cc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccc(F)cc1 105757672 BGTJOTFHQZLPEV-KQDLCYBISA-N 461.946 4.618 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1F 108948704 JNMPOYWGXRAYRN-OAHLLOKOSA-N 487.988 4.787 30 40 JJEB COC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c3ccccc3C=C[C@H]21 247859055 VOTTZFITOVUVPP-GIBNYFNHSA-N 479.492 4.528 30 40 JJEB CCCCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 252510231 ZFENJYDJZRQZJO-UHFFFAOYSA-N 457.559 4.794 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC 408984572 RYCKTNRLGVCUGB-NVNXTCNLSA-N 461.301 4.542 30 40 JJEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c([N+](=O)[O-])cc1OCc1ccccc1 409050322 UNGGBAZVDVZSCH-WMDMUMDLSA-N 469.313 4.896 30 40 JJEB N#Cc1ccc(Nc2cnc([C@H]3CCCCN3Cc3c[nH]nc3-c3ccc(Cl)cc3)cn2)cn1 585293036 CKPNPTYVXHVMSD-HSZRJFAPSA-N 470.968 5.258 30 40 JJEB COc1cccc(/C=C2\Oc3c(ccc4c3CN(C[C@H]3CCCN5CCCC[C@@H]35)CO4)C2=O)c1OC 1613965987 SXPHASSASUCBGN-PUHQHQBVSA-N 490.600 4.736 30 40 JJEB COC(=O)C(OS(=O)(=O)c1ccc(Br)cc1)=C1c2ccccc2-c2ccccc21 2062718 RFYKCUAXPSHPTF-UHFFFAOYSA-N 471.328 4.767 30 40 JJEB COc1cc(/C=N/N=C/c2cc(Br)c(OC)c(OC)c2)cc(Br)c1OC 2102096 PPJBFKYYSSPVOH-VGENTYGXSA-N 486.160 4.699 30 40 JJEB Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc(Br)c1 2264830 IJXUWIYTJKDXQI-MZJWZYIUSA-N 491.393 4.874 30 40 JJEB Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1cccs1 2411007 BZEHEWXPPAYXGN-WYMPLXKRSA-N 467.963 4.597 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(F)cc1 4764702 MUWPSNOHIWEFDT-XFEAKLGESA-N 469.553 4.705 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccco2)nc1C 8744020 QZUZAPVBJURIDY-LJQANCHMSA-N 496.541 4.791 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 9339538 DYFIKIWRYWYEKT-FQEVSTJZSA-N 462.483 4.689 30 40 JJEB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 12140067 MYTDNQWBOWKTIU-CVEARBPZSA-N 457.621 4.560 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccco1 13570474 LTWPLIWOROFKPQ-DEOSSOPVSA-N 461.514 4.782 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC 16736414 QDGJLDAJIFGERH-OAQYLSRUSA-N 491.525 4.783 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc(OC)c2OC)cc1C 17122418 LOWDXGUNRZJSHF-DEOSSOPVSA-N 497.588 4.806 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(Cl)cc1 20266831 FOHHVQKXOXVLLL-XDHUDOTRSA-N 483.008 4.974 30 40 JJEB CCCCCCCN1C(=O)/C(=C/c2c(NCCCOCC)nc3ccccn3c2=O)SC1=S 97946860 QJXGGQYLDZNJHQ-ZPHPHTNESA-N 488.679 4.705 30 40 JJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc(Br)cc2)no1 102693637 HXYNDDWVYSGWDP-GHNGSUTGSA-N 457.255 4.511 30 40 JJEB NC(=S)N/N=C/c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1 408888699 ZHADCDUAGPZIRF-IFRROFPPSA-N 477.609 4.611 30 40 JJEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCC(=O)Nc1ccc(C)cc1 408932140 UOBGCGFUJZJSFD-MTDXEUNCSA-N 459.546 4.608 30 40 JJEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(I)c2)C1=O 409145439 IFEBNLAMMBHHED-GZTJUZNOSA-N 494.716 4.602 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1OC 409320066 BLBQOBUEIPFFQB-UHFFFAOYSA-N 483.410 4.993 30 40 JJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCc1cccc(C)c1 409356255 FVHMJUROEMIUHM-UHFFFAOYSA-N 494.345 4.643 30 40 JJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3ccc(OC)cc3OC)CC(=O)O4)C2=O)cc1 1081802693 YPCAPZSMKRFBNT-QOOAHNBZSA-N 486.476 4.548 30 40 JJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 2776167 MSCWTCQWEMSIPH-IBGZPJMESA-N 450.398 4.713 30 40 JJEB Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC(=O)Nc2ccccc2C#N)cc1 3363675 IMBSYJADLHYILK-UUYOSTAYSA-N 496.548 4.711 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(O)cc1 9477382 LPJROJKHCXZWIN-VWLOTQADSA-N 473.525 4.504 30 40 JJEB COc1ccc(N2CCN(C(=O)c3ccccc3Sc3ccccc3C#N)CC2)c([N+](=O)[O-])c1 12420104 RZNNTHCKPHVOLC-UHFFFAOYSA-N 474.542 4.589 30 40 JJEB CN(C)S(=O)(=O)c1cccc(C(=O)N2/C(=N/c3ccccc3)SCc3ccccc32)c1 12550620 LKXWKTZLZUKDHU-VHXPQNKSSA-N 451.573 4.518 30 40 JJEB O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(OC(=O)c2ccco2)c1)c1ccco1 13301109 IOHUXXYJLZTDFC-ZVHZXABRSA-N 461.386 4.665 30 40 JJEB COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 14606093 QIJNNNHDRVMLHR-AREMUKBSSA-N 465.569 4.595 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc(F)c2)cc1OC 15920256 KNZZUPDWMZOFEW-JOCHJYFZSA-N 467.518 4.725 30 40 JJEB COc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1O 18197534 LAFZSDARUXXRKZ-HJPURHCSSA-N 485.565 4.900 30 40 JJEB C=CCN(Cc1nc(-c2ccc(Cl)cc2Cl)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1 22257609 CPEBANYUVMQTHC-UHFFFAOYSA-N 477.304 4.854 30 40 JJEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C 85902519 CAYKWSOIEDZWET-DNFHLZIFSA-N 465.638 4.784 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 101313683 QEDRSPWFUBFUGV-IUOUCKIRSA-N 474.538 4.658 30 40 JJEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc3c(c2)OCO3)/C1=C(\O)c1ccc(F)cc1 102540519 JWTYGXYYPSGIIK-MRJHHRETSA-N 492.459 4.930 30 40 JJEB COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)ccc1OC(C)=O 408765448 PQVKONQYMKIAEY-ZDLGFXPLSA-N 475.364 4.891 30 40 JJEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 409347617 QHQZNTROVOXYEU-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1C 8827575 ULJNASMIGSGBGL-FQEVSTJZSA-N 483.318 4.845 30 40 JJEB C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)cc1OCC 8845444 LFSFELTYZMPTPM-SANMLTNESA-N 477.561 4.718 30 40 JJEB CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cc(Cl)cc(Cl)c3)S2)c1 9075880 RVBQMHIVTDPUKR-BJUXRVGASA-N 452.363 4.982 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc(OC)c3OC)sc2c1 9174798 PEWHTHMPLCWWDI-FQEVSTJZSA-N 492.509 4.698 30 40 JJEB COc1ccccc1NC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2)c(C#N)c1C 13403148 SBIDSPRAORCAOR-UHFFFAOYSA-N 455.923 4.860 30 40 JJEB Cc1cc(C)nc(N/C(=N/C(=O)c2ccc(F)cc2)NCCc2c[nH]c3ccc(Cl)cc23)n1 14671543 JYUQXNDNMSAFKY-UHFFFAOYSA-N 464.932 4.808 30 40 JJEB COc1ccc(NC(=O)/N=C(\NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc1 18066592 XLQDLCSYSQIFKG-UHFFFAOYSA-N 475.528 4.555 30 40 JJEB CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 19848180 YBAYLPQHMSKZGH-VUMVONDWSA-N 465.571 4.538 30 40 JJEB COc1ccc2c(c1)c(/C=C1\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C1=O)cn2C 28182676 JNJPVZWFBFANFT-ZRGSRPPYSA-N 469.493 4.925 30 40 JJEB CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CO)C(=O)O)C2=O)cc1OCC 101015242 XGXPXLOXAJORRQ-RYYGCXQOSA-N 495.663 4.860 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1 101287843 BCVZZFDJKNRUQJ-LFVOPCPISA-N 452.919 4.988 30 40 JJEB C=CCOc1c(/C=C2\SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cccc1OC 408535859 XOBFBSVPQPWZMT-JAIQZWGSSA-N 484.643 4.709 30 40 JJEB CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3cc(Cl)ccc3OC)o2)c(C#N)c1C 408638284 QTTJZHOTSIZZGY-UHFFFAOYSA-N 492.966 4.548 30 40 JJEB Cc1cc(C(=O)O)ccc1N=C1S/C(=C\c2cccn2-c2ccc(N(C)C)cc2)C(=O)N1C 408960479 MAKAAFDZLVCYEA-JXJWTFEASA-N 460.559 4.784 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OC)c(C)c2)C1=O 409053525 ZDLJWQZSOAQRDI-PDGQHHTCSA-N 457.935 4.519 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409347924 OZXRARLOEFQDLF-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 659256 ZNYFCLCHGBSVMS-VWLOTQADSA-N 461.558 4.791 30 40 JJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 3073705 KHNPSSAHWKAIEX-JOCHJYFZSA-N 457.567 4.660 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2OC(F)F)nc2sc3c(c2c1=O)CCCC3 3282193 CBQVLYAWPQVSMJ-UHFFFAOYSA-N 477.558 4.855 30 40 JJEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9185149 NBQIAFGTSGMVDT-HXUWFJFHSA-N 480.473 4.829 30 40 JJEB COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N(CC(C)C)CC(C)C)cc1 9310008 PFMSCTXICNPPTR-QFIPXVFZSA-N 459.594 4.680 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 9374296 AVRZABPOTXQSMB-QHCPKHFHSA-N 457.482 4.655 30 40 JJEB N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(-c2cc(Cl)cc(Cl)c2)c1=O 9440688 CUYWNXIINVQYMV-UHFFFAOYSA-N 464.102 4.715 30 40 JJEB O=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)cc1 9763647 HLFUNJBSMBLKST-HGFVNXKRSA-N 483.546 4.746 30 40 JJEB COc1cc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OCC#N 9805366 YWXPZEYPQGGACJ-WQRHYEAKSA-N 459.321 4.597 30 40 JJEB O=C1/C(=C/c2ccc(Br)cc2)Oc2cc(OS(=O)(=O)c3ccccc3)ccc21 13571451 YSLCCRIRMSPTDB-NDENLUEZSA-N 457.301 4.833 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccccn2)cc1OC 16736768 QMIIIGNJXSWLCO-XMMPIXPASA-N 454.482 4.820 30 40 JJEB C=C(C)Cn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccncc1 16807860 PLMBUAIHNYRGTE-UHFFFAOYSA-N 480.338 4.688 30 40 JJEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1 17778918 XOFMOMDBNYTWME-QFIPXVFZSA-N 455.426 4.515 30 40 JJEB COc1cc(/C=N/NC(=S)NC[C@@H]2CCCO2)ccc1OCc1ccc(Cl)cc1Cl 25422802 YKEMTHZCEJZHNY-XMQIJXBMSA-N 468.406 4.558 30 40 JJEB CCN(CC)C(=O)[C@@H]1CCCN(CN2C(=O)/C(=N\c3cccc(C(F)(F)F)c3)c3ccccc32)C1 100187275 SNFQSICXRFOXQJ-ABWHMFLMSA-N 486.538 4.711 30 40 JJEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)cc1 102401862 GIIHBLISJMOPOA-NPJIAGGLSA-N 470.525 4.598 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1OC 170412031 DLYHXVJPARIONR-QFIPXVFZSA-N 473.953 4.751 30 40 JJEB C=CCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)s1 224348611 ROOYJNKIHNLBAC-UHFFFAOYSA-N 495.051 4.612 30 40 JJEB COc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CCC(=O)O)C2=C1C(=O)CC(C)(C)C2 409067636 GSLRJPQNXUSQPD-UHFFFAOYSA-N 451.563 4.856 30 40 JJEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(OCc2ccc(F)cc2)c(I)c1 409108457 UEHJYMUOZZFCHB-FOKLQQMPSA-N 492.248 4.759 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O)c(Br)c1 1531347524 JUXVLCXUJWJBRJ-SSDVNMTOSA-N 479.172 4.852 30 40 JJEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cc(OC)ccc2OC)cc1 625470 WZYDUMXYHQUGPB-DEOSSOPVSA-N 459.498 4.804 30 40 JJEB CCOC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1 714567 RPVCSJDMXCPWAE-QHCPKHFHSA-N 460.574 4.984 30 40 JJEB COc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc([N+](=O)[O-])c1O 8780974 ZPVOXZFTTFMZHC-IKMQVZDESA-N 475.526 4.982 30 40 JJEB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4SCC#N)c(=O)c23)cc1C 9170333 MHISMWNUZRJMNO-UHFFFAOYSA-N 460.584 4.996 30 40 JJEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1 9585905 FMWIWTCTTQZSHB-UHFFFAOYSA-N 476.583 4.679 30 40 JJEB CCn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(Cl)cc1 12604852 BXCJEAYPWXFTOE-JOCHJYFZSA-N 490.003 4.932 30 40 JJEB N#Cc1ccccc1NC(=O)Cn1c(CN2CCCCC2)nc2scc(-c3cccs3)c2c1=O 12795181 DVEIYTJATOSGHU-UHFFFAOYSA-N 489.626 4.683 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20231561 IXWYSMNRUXZYRO-AREMUKBSSA-N 492.616 4.960 30 40 JJEB N#Cc1ccccc1Oc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cn1 32915950 DNXLSHMWSSTZLL-DEOSSOPVSA-N 462.509 4.725 30 40 JJEB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)Nc2ccccc2SCC#N)o1 39574420 OEZHHMYBGOBTTH-UHFFFAOYSA-N 472.526 4.852 30 40 JJEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(O)cc1 102169110 YOCKGNCSWLXDHE-IUKMQXEJSA-N 472.541 4.752 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1 102501664 JSWPHRRZJBMEKQ-SBXHHDGASA-N 458.514 4.501 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)cc1 408626940 YLDQVVOIFOCVLN-UHFFFAOYSA-N 486.977 4.747 30 40 JJEB CCc1ccccc1/N=C1\S/C(=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)N1CC 408909867 FGOVZAKMBPFRNV-FTJNEJEMSA-N 466.563 4.618 30 40 JJEB Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(Br)cc3)c(C#N)c2=O)cc1Cl 409196567 PMKWOXYNZWVOOD-UITAMQMPSA-N 470.710 4.697 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(F)c1 4786541 ZKHGGSHMHVVSED-YCASGBEESA-N 469.553 4.705 30 40 JJEB COc1ccccc1-n1c(SCC(=O)[C@@H](C#N)c2nc(C)cs2)nnc1-c1cccs1 9469809 UEAOTZBXKINDGH-CQSZACIVSA-N 467.601 4.738 30 40 JJEB N#Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2)c1 9546259 GYHZVWNWIZKZGO-UHFFFAOYSA-N 452.344 4.980 30 40 JJEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 13346608 OZFVPCQZKIKGAW-UHFFFAOYSA-N 480.590 4.904 30 40 JJEB COc1cccc(CN2COc3ccc4c(c3C2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C4=O)c1 13691191 CTKNKDDOCKBBCE-KSEXSDGBSA-N 489.524 4.689 30 40 JJEB CCOc1ccc(NC(=O)c2sc3nc(N)c(C#N)c(-c4ccc(OC)c(OC)c4)c3c2N)cc1 19904861 IAVDHJSQRXAIBC-UHFFFAOYSA-N 489.557 4.668 30 40 JJEB Cc1sc(NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn23)c(C#N)c1-c1ccccc1 36619282 RRNXWNSGUIZGIA-UHFFFAOYSA-N 481.497 4.860 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(F)cc3)ccc2O1 102488111 OASQPLKHQBJACQ-MWCANZRFSA-N 457.501 4.814 30 40 JJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1 102529463 FLQMPLTZZOWLRH-ONLXDWTESA-N 476.617 4.726 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(Cl)cc2)nc1C 102799836 MKTNJYYSMZRXJL-DPEHCCBOSA-N 474.947 4.579 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)c1 102928566 WQXIIEHMTMRNHW-NKHPTUSLSA-N 492.616 4.562 30 40 JJEB Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4ccc(C5(C#N)CC5)cc4)ccc32)cc1 225846395 KXDUVVZCFSYJBF-UHFFFAOYSA-N 457.555 4.554 30 40 JJEB COc1cc(/C=C2\SC(=Nc3cccc(C)c3C)NC2=O)cc(Br)c1OCC#N 408986405 QIBXGRYWGWPRFW-WQRHYEAKSA-N 472.364 4.869 30 40 JJEB COc1cc(/C=C2/SC(=Nc3ccccc3)NC2=O)ccc1OCC(=O)Nc1ccccc1C 409008681 ZWIWIDZOIRJFOS-HZHRSRAPSA-N 473.554 4.913 30 40 JJEB Cc1cccc(NC(=O)COc2c(Br)cc(/C=N\O)cc2Br)c1C 409260467 QPMXMKMGXYMHRY-ZBKNUEDVSA-N 456.134 4.654 30 40 JJEB Cc1cc(I)ccc1/N=C/c1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O 1505840460 BFLQJFYTDQHTHQ-BHGWPJFGSA-N 466.282 4.625 30 40 JJEB C#CCOc1cc(N(C)C)ccc1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531309871 JVOOOINLXCBUGQ-WBILBPDKSA-N 481.394 4.633 30 40 JJEB CCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OCC 999000 LGONKXUTHXXDKD-FQEVSTJZSA-N 459.340 4.601 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)c(C)c4)[C@H]3c3ccco3)sc2c1 1451981 BWBQKRLGLWFPBD-OAQYLSRUSA-N 476.510 4.998 30 40 JJEB C=CCNC(=O)CSc1nc2cc(-c3ccc(C)cc3)sc2c(=O)n1Cc1ccccc1 3375925 JCFYJLDXTVEQFH-UHFFFAOYSA-N 461.612 4.876 30 40 JJEB Cc1ccc(C)c(N2C(=O)CS/C2=N\N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)c1 8446285 MLRWVQUEUXCRLD-PGLQSTNSSA-N 454.555 4.690 30 40 JJEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2ccc(I)cc2)n1 8965119 PKVTYGHLWFBQLZ-UHFFFAOYSA-N 477.249 4.616 30 40 JJEB Cc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1cccnc1 9220320 VCJQRHZQZZBEDX-UHFFFAOYSA-N 472.599 4.790 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 9244027 TZXQZFXPXSPNHK-RUZDIDTESA-N 488.540 4.753 30 40 JJEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnnn3-c3ccc(OC)cc3)c2C#N)C1 13137245 UHDCRDZBFIVVMZ-OAHLLOKOSA-N 496.662 4.876 30 40 JJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 20029349 NQBJNHJJIWRJNB-XMMPIXPASA-N 450.579 4.737 30 40 JJEB COc1cccc(/C=C2\Oc3c(ccc4c3CN(C[C@@H]3CCCN5CCCC[C@H]35)CO4)C2=O)c1OC 20762351 SXPHASSASUCBGN-KESFALLWSA-N 490.600 4.736 30 40 JJEB biogenic CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 33936028 YBAYLPQHMSKZGH-KDLAUNOPSA-N 465.571 4.538 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3c3ccccc3)c2c1 35165348 WUAPJCHTOBVJRC-VWLOTQADSA-N 497.507 4.906 30 40 JJEB CCN1C(=O)/C(=C\c2cc(Br)ccc2OCC(=O)O)S/C1=N/c1ccc(F)cc1 101730154 SZEKGBLDBRIBPV-MDRWVBAWSA-N 479.327 4.676 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 102862397 OZQRCFCPYYFNPG-IUKMQXEJSA-N 472.541 4.891 30 40 JJEB Cc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2)cc1 102863252 RGHRGTBKBUTSJT-TZRRMPRUSA-N 469.566 4.858 30 40 JJEB CNCc1cc(C)nc(Sc2nc3ccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)O)cc3s2)c1C#N 408750158 KXQNOLAVCZWCRM-SJORKVTESA-N 495.630 4.572 30 40 JJEB C=CCOc1ccc(Br)cc1/C=C1\SC(=Nc2cccc([N+](=O)[O-])c2)NC1=O 408816286 LDLBGNCBLOBEII-YVLHZVERSA-N 460.309 4.814 30 40 JJEB CC/N=C1/S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)N1CC 408929647 MAEXJFZAESIULS-NIQTYAIASA-N 450.314 4.929 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1OC 408995416 CNKJIHRWJQFUIA-RGEXLXHISA-N 469.946 4.904 30 40 JJEB CC(C)Oc1c(Br)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-] 409031546 HGEDZLYQSPLVRS-RREIPUBJSA-N 470.139 4.858 30 40 JJEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3Cl)c(I)c2)C1=O 409136017 VWFYOXQDSCLAHV-GZTJUZNOSA-N 494.716 4.602 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1OC 409168072 LDZASZQLDURXMD-DEDYPNTBSA-N 452.532 4.552 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)CC 409289542 NJQCPAJILJJYIP-ZDUSSCGKSA-N 473.327 4.689 30 40 JJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1F 409300797 ACQIETAMMOGWMJ-UHFFFAOYSA-N 457.347 4.904 30 40 JJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)c(OC)c1 524729627 AVVFELPCRVJEOV-BGMKMGARSA-N 496.471 4.867 30 40 JJEB biogenic CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc([N+](=O)[O-])cc1Cl 1531329152 JGWXJBFFPYCQRE-SSDVNMTOSA-N 463.719 4.945 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 9044715 POJHVZZGFNNACK-IBGZPJMESA-N 477.454 4.589 30 40 JJEB C[C@@H]1CCc2[nH]c3ccc(C(=O)Nc4ccc(S(=O)(=O)/N=C5\CCCCCN5)cc4)cc3c2C1 9765734 HJHXFMFBLZOJLK-QGZVFWFLSA-N 478.618 4.796 30 40 JJEB Cc1ccc(/N=C/c2cc(I)cc(I)c2O)cc1 12368457 PKSCFEYAAPXDKL-CAOOACKPSA-N 463.056 4.660 30 40 JJEB COc1ccccc1/C=C(/C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1)c1ccccc1 12693464 LKDZYXRBRVPWHR-HKOYGPOVSA-N 458.489 4.865 30 40 JJEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 13842979 RZLICRQMTPPPAO-UHFFFAOYSA-N 452.580 4.906 30 40 JJEB COc1ccc(-c2nc3n(n2)[C@H](c2ccc(OC)c(OC)c2)C2=C(CC(C)(C)CC2=O)N3)cc1 17242758 ZZGHIZYKKBALON-HSZRJFAPSA-N 460.534 4.629 30 40 JJEB Cc1cc(C)nc(N/C(=N/C(=O)COc2ccc(Cl)cc2)NCCc2c[nH]c3ccc(F)cc23)n1 18077236 OPLQUROKKWOQIV-UHFFFAOYSA-N 494.958 4.573 30 40 JJEB COc1cc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@@H](C)C3)C2=O)cc(OC)c1OC 20611205 SOWGZLUYFLHDDA-BSVKFSKMSA-N 453.535 4.512 30 40 JJEB biogenic C/C(O)=N\c1ccc2c([C@H](C(=O)O)N3CCN(c4cc(C)c5ccccc5n4)CC3)c[nH]c2c1 31807302 YSRZOCOVWFNKJA-RUZDIDTESA-N 457.534 4.580 30 40 JJEB C/C(=N/Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 33655565 DREZQYXDICCTGI-QRVIBDJDSA-N 488.909 4.614 30 40 JJEB O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 101314434 PZNOTSVDWLKGLB-ZWTLYLSISA-N 461.436 4.565 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc(C)cc1 102724521 OTAPCHGVDZKWNS-NPJIAGGLSA-N 464.606 4.854 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OC 205653125 FMKNGDZLHMPARK-DEDYPNTBSA-N 454.504 4.967 30 40 JJEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c(C)n1-c1ccc(Cl)cc1Cl 408586416 BTYCYIPHWHLUFR-MWAZYJMDSA-N 454.357 4.788 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 408631050 ZIOYAGHEGPWAPP-UHFFFAOYSA-N 480.586 4.711 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OC 408817235 LAKSGVRVNWSWBF-PDGQHHTCSA-N 457.349 4.670 30 40 JJEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(Br)c1OCC(=O)O 408967079 SCGYDMIWLOTUSH-LICLKQGHSA-N 491.363 4.511 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1 1529335522 BARSNWYZXAHMTG-XGPJGNFLSA-N 476.960 4.705 30 40 JJEB C#CCOc1c(OC)cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531254835 KZKAKTZXCMPLCG-IXORVSQSSA-N 498.377 4.584 30 40 JJEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1 625755 ULNFDEUIBFLFKB-HKUYNNGSSA-N 476.754 4.860 30 40 JJEB C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C)cc3)N2C1=O 2131675 NSTMUSKLTRXALJ-AHKZPQOWSA-N 490.563 4.875 30 40 JJEB biogenic COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(F)c1 4786553 ZKHGGSHMHVVSED-AECOYVPUSA-N 469.553 4.705 30 40 JJEB Cc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21 8871184 DDVDAJRKZHOJHA-MZJWZYIUSA-N 475.961 4.844 30 40 JJEB O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc(Br)cc1 9065519 PJGQIYAJGYQEKK-NHFXJNLRSA-N 496.288 4.913 30 40 JJEB C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccccc4Cl)o3)cc2)C1 12421262 IXSAAPZKJZLMHZ-MRXNPFEDSA-N 470.982 4.899 30 40 JJEB COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC(C)C)cc2)cc(OC)c1OC 13568564 PVIWQUCPIAEAGT-PXNSSMCTSA-N 465.546 4.504 30 40 JJEB C=CCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(C)(=O)=O)ccc21 100874507 FBJZMDJQFKYYEL-XDOYNYLZSA-N 463.005 4.902 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1OC 215267805 MCYHAHULARZTQT-DNTJNYDQSA-N 459.907 4.879 30 40 JJEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223170877 WMJGVBROAYGSSJ-XMMPIXPASA-N 480.967 4.800 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc(F)c1 408702661 NNKCHCGURDETCB-HXUWFJFHSA-N 476.342 4.982 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccc3c(c2)OCO3)c1C 408795734 MLIFUOABDNTAIR-DEOSSOPVSA-N 468.509 4.564 30 40 JJEB CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)O)c3)NC2=O)c2ccccc21 408806810 BJQUQLXVQWGHES-JAIQZWGSSA-N 497.960 4.756 30 40 JJEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 409361894 QIFXEANZIVVTLS-UHFFFAOYSA-N 482.631 4.723 30 40 JJEB CC(=O)O[C@@H]1C[C@@H]2[C@H](/C=C(\C)C(=O)[C@]3(O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3/C=C/1C)C2(C)C 514288215 WTURHHSEHGCTBS-KFUBVITJSA-N 480.601 4.668 30 40 JJEB biogenic,in-vitro C=CCOc1cc(N(C)C)ccc1/C=N/n1c(CCC)nc2ccc(Br)cc2c1=O 1531238332 FFMGDQXSHMOVPY-MFKUBSTISA-N 469.383 4.625 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2F)nc1C 1481223 HNWVOCCGGRPDRX-LJQANCHMSA-N 496.516 4.559 30 40 JJEB COc1ccc([C@]2(C)NC(=O)N(/N=C/c3c(-c4ccccc4)n(C)c4ccccc34)C2=O)cc1 2643824 HNCXRUUBVLQAKV-ADTIMHKYSA-N 452.514 4.655 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)nnc12 3293690 QRFAPFVXSHSQMP-UHFFFAOYSA-N 493.898 4.633 30 40 JJEB N#Cc1cccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccc(OC(F)(F)F)cc4)c(=O)n2C3)c1 5415003 ZLFCFMHSELVPIW-PKOBYXMFSA-N 494.473 4.937 30 40 JJEB biogenic,in-vitro O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1 6473851 KFDVFGFDTZYPKY-OEAKJJBVSA-N 452.906 4.613 30 40 JJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2ccc(OC)c(OC)c2)c1 9584951 NIWAACDDAZWLKG-UHFFFAOYSA-N 486.977 4.991 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nnc1-c1cccnc1 10231058 KEPHTOOKEDWBNN-UHFFFAOYSA-N 453.877 4.929 30 40 JJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1cccc2ccccc12 12463689 MHNVYGRUSQVETM-TYGLDRHGSA-N 460.515 4.894 30 40 JJEB CCOc1cc(/C=C/C(=O)c2ccc(SCC(=O)O)c(F)c2)cc(Br)c1O 13060680 REDYYVAVNUGXFN-HWKANZROSA-N 455.301 4.765 30 40 JJEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2cccs2)cc1 13144397 RAXUOSTYFQBQTR-ZLWNKQBNSA-N 495.582 4.615 30 40 JJEB C=CCOc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1 13679105 ZJOOJIQDRDUXEQ-INIZCTEOSA-N 483.417 4.739 30 40 JJEB COc1cccc(C(=O)N2CCN(c3oc(-c4ccc(COc5ccc(C)cc5)o4)nc3C#N)CC2)c1 33011593 GHMXRMDGCYWBJJ-UHFFFAOYSA-N 498.539 4.665 30 40 JJEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccccc1OCc1ccc(Cl)cc1 35982456 WGUYDAWTKUNJQA-UHFFFAOYSA-N 483.977 4.642 30 40 JJEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(Cl)c1 44905006 XRCMJASXMFGMOA-UHFFFAOYSA-N 483.977 4.617 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccccc2)nc1C 102614438 GSZGJQQMDHVVCD-NHFXJNLRSA-N 492.553 4.652 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102694019 UKVORGXONPFXMQ-ZHHPLPSFSA-N 462.502 4.795 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c(C)c1 103129427 MVKPAIVZTJRQRU-NXLSWJSLSA-N 450.579 4.547 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](C)NC(=O)c1ccccc1C 107810997 YEFZDIJYHMWWLF-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB Cc1cc(-c2ccc(/C=N/Nc3nc(=Nc4ccccc4)nc(N4CCCC4)[nH]3)o2)ccc1[N+](=O)[O-] 408728208 WRMLGTNQGXQLKP-WGOQTCKBSA-N 484.520 4.560 30 40 JJEB CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C1=O 409069956 BTFQOMFQGUBELJ-VCHYOVAHSA-N 490.322 4.798 30 40 JJEB COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1O[C@H](C)C(=O)O 409297720 XETHWDIGFJXNBJ-OAHLLOKOSA-N 483.952 4.840 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OC(C)C 409303759 HVTSLFMIQMDHRP-UHFFFAOYSA-N 493.745 4.952 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(C(C)=O)c2ccccc12 1531289438 GVSLEBYUTIRVRS-DHRITJCHSA-N 465.351 4.917 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2cccnc2)c1C 1531297257 UVORQLBDFVKILB-LGJNPRDNSA-N 464.367 4.796 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F 863375 VPPFTGBMPUJQLJ-GKVSMKOHSA-N 465.521 4.768 30 40 JJEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccccc2OC)c2nc3ccccc3nc12 2397514 QCGBJXVNDUBBGE-STBIYBPSSA-N 458.566 4.758 30 40 JJEB COc1cccc(/C=C2\Oc3cc(OC(=O)c4c(OC)cccc4OC)ccc3C2=O)c1OC 8917875 SQDUOYNVCLWCAB-XKZIYDEJSA-N 462.454 4.556 30 40 JJEB biogenic O=C(/C=C/c1ccccc1)C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21 8921207 UWXIHMBOFMWZGZ-PUHSMXRQSA-N 476.370 4.899 30 40 JJEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C#N)cc1)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N2 9252531 TYSGCZFVACWHNZ-RPWUZVMVSA-N 481.943 4.588 30 40 JJEB COc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)NC3(C#N)CCCCC3)c3ccccc3n2)cc1 11397972 VLWVJLBCNZLLFX-SFHVURJKSA-N 457.530 4.798 30 40 JJEB C=CCOc1ccc(/C=C2/C(=N)N3N=C(SCCOc4ccccc4)SC3=NC2=O)cc1OC 33457424 LZNFGTSGYSPDSP-OCTOJFLBSA-N 494.598 4.649 30 40 JJEB N#C[C@@H](C(=O)[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1)c1nc(-c2ccccn2)cs1 48344501 FGBROCZJGGVAFY-WBMJQRKESA-N 457.342 4.741 30 40 JJEB Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)ccc1OCc1ccccc1 102876889 JNOZUXKAQMAEHQ-ONQGDUAMSA-N 484.596 4.947 30 40 JJEB C#CCOc1c(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(Br)cc1OC 408884763 ZPKMXOVFZYRNFK-YVLHZVERSA-N 461.312 4.500 30 40 JJEB COc1cc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(C)cc2)cc(OC)c1OC 408973641 NFKPNNYZMFUKAK-CNXRAYQQSA-N 473.573 4.788 30 40 JJEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)ccc1O 409070736 ZCTZGQPKRZIIOD-UHFFFAOYSA-N 481.589 4.951 30 40 JJEB C#CCOc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)N(CCC(=O)O)C2=C1C(=O)CCC2 409071360 QVYCXYUOYUDGAP-UHFFFAOYSA-N 488.367 4.894 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409365180 XMXZBKIJIMIFGI-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCc1cccc2ccccc12 409407564 MQKODVMQGBOTBD-WJQBNGMASA-N 482.536 4.577 30 40 JJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc4ncccc34)C[C@H]1C)C2=O 604404864 TXNKNLZPTOYDJQ-SHZVTRLKSA-N 464.905 4.824 30 40 JJEB biogenic O=C(NC[C@@H]1CCCc2ccccc21)N1C[C@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F 1563511418 NLTWZTIHSRJNOA-QEJZJMRPSA-N 456.377 4.919 30 40 JJEB N#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC(F)F)cc2)cc1 3321950 JECTWIVEZNQIIK-UHFFFAOYSA-N 478.480 4.590 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(C)o2)cc1OC 6407824 UDVDKKBIUSEXAD-DWXRJYCRSA-N 465.546 4.918 30 40 JJEB N#CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@H]12 9299675 SSGJOVSIJVZNDN-NFJKTXFASA-N 455.311 4.523 30 40 JJEB COc1cc(C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] 10911888 HKIHZHYAUJSKSD-QKFKETGDSA-N 489.912 4.649 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@@H]2c2ccccc2)nc1C 16733632 QGHBRTQFMFCFBG-IBGZPJMESA-N 462.527 4.638 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3c3ccccc3)c2c1 35165346 WUAPJCHTOBVJRC-RUZDIDTESA-N 497.507 4.906 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102436554 INWQAKNQWNUENH-SBXHHDGASA-N 473.573 4.701 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)nc1C 102799341 RUYKJWRKHUTMFU-YDJIHCHBSA-N 476.554 4.871 30 40 JJEB C=CC/N=C1/S/C(=C2/Sc3ccccc3N2CC)C(=O)N1S(=O)(=O)c1ccc(C)cc1 102922341 OYJXBBUMSLAJTJ-LNZAWAQUSA-N 471.629 4.602 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1OC 106783571 NCFUDFQEBUUFOF-ZHZULCJRSA-N 457.935 4.784 30 40 JJEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@H]21 248246197 HCYYIRCJIHTTLP-GIRPNKPCSA-N 473.529 4.651 30 40 JJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 408751659 BFHPCXCYOKWMFW-UCHKQQSZSA-N 467.352 4.959 30 40 JJEB CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)ccc1OCc1ccc(Br)cc1 408847097 PEGJTDKVQGSCLE-RSXNERHXSA-N 461.381 4.959 30 40 JJEB O=C(O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1 409312975 ACQBYRWSTIUHBP-UHFFFAOYSA-N 484.350 4.552 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c(C)c1OC 1531291616 VAPSWSPIQFXHQR-ZMOGYAJESA-N 458.356 4.709 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(C(=O)OC)cc1 2772033 NBOALSCNIGFAKA-FNZWTVRRSA-N 489.568 4.797 30 40 JJEB C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3cccs3)c2c1=O 3472780 LPTLATCDRZRBGF-UHFFFAOYSA-N 497.623 4.510 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C)cc2)nc1C 6144028 ZKAPDHRPLPECSA-SFHVURJKSA-N 480.567 4.947 30 40 JJEB CCc1ccc(OCc2nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)n2Cc2ccccc2)cc1 8621018 ATCGPXBGWUTIDI-SANMLTNESA-N 477.634 4.614 30 40 JJEB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)N(CCC#N)c4ccc5c(c4)OCCO5)o3)cc2C1 8861845 LNGWXCHTFHGDJT-OAHLLOKOSA-N 496.614 4.733 30 40 JJEB CCCSc1nnc(NC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)ccc2C#N)s1 8968615 KXUPGYKQBWKTHY-UHFFFAOYSA-N 487.632 4.722 30 40 JJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 9244334 OWVGMSLSGBMJFK-XMMPIXPASA-N 464.606 4.911 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccnc3)sc2c1 9292910 PKQBBHZXSOHLCU-FATZIPQQSA-N 499.548 4.806 30 40 JJEB Cc1ccc(-n2ccnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)cc1C 9731685 IIWFGHDQPNPRJX-NRFANRHFSA-N 463.607 4.689 30 40 JJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3CCN(c4ccc(F)cc4)CC3)c2C#N)C1 14195089 FSKRXOGVQTXWCR-QGZVFWFLSA-N 454.615 4.671 30 40 JJEB O=S1(=O)CS/C(=N\C(=S)N(Cc2ccccc2)Cc2ccccc2)N1c1ccccc1 17108236 CUYGGIZLHGIAKJ-VHXPQNKSSA-N 467.641 4.870 30 40 JJEB CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)c1 20291214 XFLCVMDCLIYUDB-SIBVEZHUSA-N 492.616 4.719 30 40 JJEB C=CCN(C(=O)c1cc(S(=O)(=O)N2CCCC[C@H]2C)ccc1C)c1nc2c(s1)CCCC2 23996003 XPRSVIUQRYXIPT-GOSISDBHSA-N 473.664 4.726 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(C3CC3)n2Cc2ccco2)n(-c2ccccc2)c1C 24958762 SCMFSKNIXKOGLQ-UHFFFAOYSA-N 472.574 4.807 30 40 JJEB CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1 55412887 CBLFBMXFBVFQGN-QHCPKHFHSA-N 471.605 4.539 30 40 JJEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O)c(I)c3)S2)cc1C 59224071 NXDPMFTVDWRRRY-SXGWCWSVSA-N 450.301 4.505 30 40 JJEB CO[C@@H]1C[C@H]2/C=C(C)\C=C\C=C/C(=O)N[C@@H](c3ccccc3)C/C=C/CC[C@@H](O)CC(=O)C2=C1O 100302908 PLQKHNPZPRTISL-INXAZFAYSA-N 477.601 4.810 30 40 JJEB in-vitro C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1 110422799 XBUYXCIPEGHCGQ-RGVLZGJSSA-N 454.617 4.700 30 40 JJEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)C1=O 409000870 NMDMYRORNPRYNU-UQQQWYQISA-N 488.584 4.700 30 40 JJEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2cn(CC(=O)O)c3ccccc23)C1=O 409148040 OGPDBEVMLXNMLE-BKUYFWCQSA-N 492.553 4.668 30 40 JJEB COc1c(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409277396 AXPJTUNQPQZKER-UHFFFAOYSA-N 493.745 4.909 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)O)c2)o1 409296566 IIXQZEYMFZUNGH-UHFFFAOYSA-N 466.291 4.562 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409365844 PDOVMSVWXYPSBR-HSZRJFAPSA-N 477.634 4.939 30 40 JJEB N#Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)sc2c1CCC2 3446508 CMCIMOSNIDROBS-UHFFFAOYSA-N 458.568 4.538 30 40 JJEB CCOc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)ccc1O 4019666 DKLHEEBGLAWQEU-QHCPKHFHSA-N 459.454 4.909 30 40 JJEB N#CCCN(C(=O)CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)c1ccccc1 8714010 RPHXKHRYZMWOQY-CYVLTUHYSA-N 455.992 4.878 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 8893723 HXZUFYLFDHFYES-OAQYLSRUSA-N 450.878 4.984 30 40 JJEB COc1ccc(/C(C)=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc1 12562568 GXANALOTMUHZBT-OEAKJJBVSA-N 474.926 4.894 30 40 JJEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)CCOc3ccc(C(C)(C)C)cc3)c2C#N)C1 12565654 CARZNDYPNRTEGP-INIZCTEOSA-N 454.592 4.993 30 40 JJEB COC(=O)/C(=C\C(=O)c1ccccc1)N/N=C(/c1ccccc1)c1ccccc1Br 15218749 KAWHOINHYFMAMO-JMQSRZJESA-N 463.331 4.731 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(CC)CC)c1 20266915 RGHKQKGMZCKCEH-AFMDSPMNSA-N 492.616 4.719 30 40 JJEB CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1 22742632 FJGHRGCOQSTXKC-AWQFTUOYSA-N 485.201 4.891 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 22742828 VKXHETXZBFOMEE-JLTOFOAXSA-N 485.422 4.629 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(Cl)cc2)c(C)c1 24080750 HPENQGNTUMARCG-QHCPKHFHSA-N 470.997 4.967 30 40 JJEB COc1ccccc1/N=C1/S/C(=C/C(=O)O)C(=O)N1CCc1c[nH]c2ccc(Cl)cc12 71405534 FONNKSVNBNOMFG-WWWHKXPLSA-N 455.923 4.604 30 40 JJEB COc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2)cc1 100865837 GRHRDDLVMYFUJB-HJOGWXRNSA-N 485.565 4.558 30 40 JJEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)cc1OC 109593856 NZGRDDLGKDTDBI-XDJHFCHBSA-N 487.665 4.524 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc(F)c1 408702656 NNKCHCGURDETCB-FQEVSTJZSA-N 476.342 4.982 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCC(=O)O)c(Cl)c1 408843204 QWBTWQVQVUYUKN-IBGZPJMESA-N 488.323 4.588 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccccc3)c(OCC)c2)C1=O 409091481 QTWDLMBQRGXHNK-QNGOZBTKSA-N 481.570 4.622 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)O)c2ccccc12 409316934 RTEBHGFRZNGYPV-AWEZNQCLSA-N 481.350 4.594 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc(OC)c1OC 409347846 RCWOWFSKXMRNML-BKUYFWCQSA-N 466.559 4.724 30 40 JJEB N#Cc1ccc(Nc2nccc([C@@H]3CCCN3Cc3c[nH]nc3-c3ccc(Cl)cc3)n2)cn1 585294183 PCHYAZZJEYBNFP-QFIPXVFZSA-N 456.941 4.867 30 40 JJEB C[C@H]1CCc2c(sc(NC(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)c2C#N)C1 956403 CFHKVIIZIKKBEB-KSFYIVLOSA-N 469.566 4.591 30 40 JJEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1cccc(O)c1)c1ccc(F)cc1 1414761 UJZSPXRVFBRAMT-DEOSSOPVSA-N 456.473 4.834 30 40 JJEB Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1 8747422 JSIFVZLWUQHDTF-MRXNPFEDSA-N 493.054 4.517 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccncc1 9464036 MZBSBJQJZOHWOU-VWLOTQADSA-N 472.541 4.584 30 40 JJEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2 9671745 VKMUTIIMAMRXKI-MHZLTWQESA-N 472.566 4.741 30 40 JJEB N#C[C@H](c1ccccc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1Cl 12586150 JBHYUIAYHANWPT-HXUWFJFHSA-N 451.935 4.681 30 40 JJEB C=CCN(Cc1ccc(Cl)s1)C(=O)CSc1ncnc2c1cnn2-c1ccccc1 12806082 DASUDKSJJJJIQV-UHFFFAOYSA-N 455.996 4.837 30 40 JJEB C=CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 13676763 IYVUTYUWWSGAIX-QGZVFWFLSA-N 483.417 4.739 30 40 JJEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(OCC)cc1 14126838 NYFQXVXGKCAADJ-UHFFFAOYSA-N 452.580 4.789 30 40 JJEB N#Cc1c(NC(=O)CSCC(=O)Nc2sc3c(c2C#N)CCCC3)sc2c1CCCC2 14162134 LTTZQQGWYLRPAN-UHFFFAOYSA-N 470.645 4.621 30 40 JJEB Cc1ccc2[nH]cc(CCNC[C@H](O)CN3C=C(/C=C/C(=O)c4ccccc4)C4=CC=CC[C@H]43)c2c1 25185734 GOVMAOUBHVRZCP-YGKCXGIYSA-N 479.624 4.863 30 40 JJEB N#Cc1oc2ccccc2c1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 32950172 KSPALFGDPUQOJC-UHFFFAOYSA-N 466.526 4.737 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1 102497907 JTCATQZZDZHTFV-IUKMQXEJSA-N 472.541 4.889 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2ccc(OC)c(OC)c2)cc1C 102713073 JTPGOKZVMMCPMD-NPJIAGGLSA-N 497.588 4.649 30 40 JJEB C=CCN1CC[C@@]23c4c5ccc(OC(=O)CCCCCCCCC)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 229848755 MZAYMHMGOUESCQ-GSDPDGKRSA-N 481.633 4.642 30 40 JJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccn4)o3)c2C#N)C1 408580434 BUQFZIJITVVKSV-CYBMUJFWSA-N 453.593 4.947 30 40 JJEB COC(=O)c1ccc(/N=C/c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)cc1Cl 408859762 YVLAWJJZTIKEAH-OPEKNORGSA-N 454.866 4.681 30 40 JJEB COc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(N3CCOCC3)cc2)N(C)C1=O 408930275 UVZLODNISPZJES-POHHJLCXSA-N 488.407 4.528 30 40 JJEB Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1ccc(C#N)cc1 409250159 MMBYCUQKJDMCCN-SRZZPIQSSA-N 494.498 4.816 30 40 JJEB CC(=O)c1c[nH]c2c(c1=N[C@H]1CC[C@H](CN(C)C)CC1)NC(=C1C=C(Cl)C(=O)C(Cl)=C1)C=C2 575440607 WZJUACDPTWDYSI-JCNLHEQBSA-N 487.431 4.759 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3c(C)n(C)n(-c4ccccc4)c3=O)[C@@H]2c2ccccc2)cc1 1065077 SRLVHZPFNHJSMB-RUZDIDTESA-N 479.536 4.576 30 40 JJEB CC[C@H]1CS/C(=N\c2ccc(Cl)c(Cl)c2)N1C(=O)c1nn(C)c(=O)c2ccccc12 8918820 KCISDEDLLBGTSG-JRYFWGAGSA-N 461.374 4.896 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9042068 QHDJXQSMCWGPBS-FQEVSTJZSA-N 479.514 4.850 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(C)n2-c2ccccc2)n(Cc2ccccc2)c1C 9205811 GNKARPLEWXDFPD-UHFFFAOYSA-N 456.575 4.645 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)nnc1-c1ccoc1C 9669419 IGMJYCKBWOAQJD-UHFFFAOYSA-N 497.602 4.904 30 40 JJEB Cc1cc(C(=O)CSc2nc(O)cc(C(F)(F)F)c2C#N)c(C)n1-c1ccc2c(c1)OCO2 9670739 WARZCTAFSVVUOM-UHFFFAOYSA-N 475.448 4.789 30 40 JJEB Cc1ccc(S(=O)(=O)N(Cc2ccc(C#N)cc2)C(=O)O[C@H]2C[C@]3(C(C)C)CC[C@@]2(C)O3)cc1 12954936 OEBKVFZEJDXYAO-DMDYGQEQSA-N 482.602 4.930 30 40 JJEB Cc1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3F)C(=O)N2CC(C)(C)CN(C)C)c1C 14359265 NGNNDTYWELQACQ-DCBAJMHUSA-N 484.641 4.991 30 40 JJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)ccc1O 102882035 QNPMWDMEWQAQPR-AMKIGSDESA-N 485.536 4.736 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccc(C(=O)O)c2)cc1 104049195 WMUHWCBLAKKHDY-MRJHHRETSA-N 463.873 4.673 30 40 JJEB C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OCC 408570981 MNLNFWCJCUONJA-QFIPXVFZSA-N 454.552 4.958 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 408601631 AYCXOKLMPXRBEC-UHFFFAOYSA-N 463.770 4.616 30 40 JJEB C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Cl 409048616 SSRWFBORTZJWPJ-UHFFFAOYSA-N 474.340 4.503 30 40 JJEB C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 409078549 ITRZDGRZVUINBV-KQWNVCNZSA-N 489.549 4.844 30 40 JJEB COc1cc(OC)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409407593 UTYJYSYJAVOHOL-UHFFFAOYSA-N 464.319 4.725 30 40 JJEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1cccc(O)c1)c1ccc(F)cc1 1414762 UJZSPXRVFBRAMT-XMMPIXPASA-N 456.473 4.834 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2806061 UXJMVWSNCRUMAR-OPAMFIHVSA-N 452.532 4.971 30 40 JJEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)c1 9158217 BAKDPWZBGABWNN-LJQANCHMSA-N 465.918 4.921 30 40 JJEB C/N=C1\S[C@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)N1/N=C(\C)c1ccc(OC(F)F)cc1 9493043 DOXQSDOAUHNNMC-RQYVUGEVSA-N 480.924 4.624 30 40 JJEB COc1ccccc1N1COc2ccc3c(c2C1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C3=O 13735987 QPWSULZFPKKEDO-JJFYIABZSA-N 475.497 4.694 30 40 JJEB CCCCCCCNC(=O)c1c(N)n(-c2cc(OC)cc(OC)c2)c2nc3ccccc3nc12 97953997 QRFCMLHHAYBBMG-UHFFFAOYSA-N 461.566 4.873 30 40 JJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(O)c2)c1 102730894 OTUBMBYFLGFCFD-HOGKFDNTSA-N 472.522 4.945 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102930203 UXGFBNRLVGXZMR-IUKMQXEJSA-N 472.541 4.891 30 40 JJEB CCOC(=O)Cn1cc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)c2ccccc21 409131918 PPXTXJJSIIJCGS-STZFKDTASA-N 476.554 4.748 30 40 JJEB COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc(Cl)cc1Cl 409408458 XUWKMBABLLDPFQ-MFRYECHYSA-N 471.340 4.722 30 40 JJEB CCCC(=O)C1=C(O)C(C)(C)C(O)=C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)C1=O 1703956 BTEFKZZSPZYUSO-UHFFFAOYSA-N 460.523 4.581 30 40 JJEB biogenic,in-vitro CCOC(=O)C1=C(Nc2ccc(CC)cc2)S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C1=O 8438470 UCUZSBDAHXYFTL-STZFKDTASA-N 497.569 4.655 30 40 JJEB C=CCn1c(SCC(=O)c2c[nH]c3c(CC)cccc23)nnc1[C@H]1COc2ccccc2O1 8861283 QGRYFKHPSSQUEM-JOCHJYFZSA-N 460.559 4.995 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1 9271639 MLQSDJDSQPRFSN-YDJIHCHBSA-N 491.813 4.866 30 40 JJEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(O)cc1 9380451 AYNHDFAHOKOQOG-VWLOTQADSA-N 472.541 4.909 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)nnc1-c1cccnc1 9723731 BURKKJKOPHEUHT-UHFFFAOYSA-N 487.585 4.696 30 40 JJEB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1cccc(F)c1 9850485 JVODNEKNDNLDPH-LTUQMTLXSA-N 450.333 4.568 30 40 JJEB C=CCNC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCCS3 12999207 WABPIXJSVKAZSM-AWEZNQCLSA-N 457.646 4.577 30 40 JJEB N#Cc1ccc([C@@H]2[C@H](Oc3ccc(F)cc3Cl)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1 48253291 CXYLDKBIHLTBDO-RPWUZVMVSA-N 493.922 4.579 30 40 JJEB C[C@@H](C/N=C(\O)C(F)(F)C(F)(F)C(F)(F)Cl)NC(=O)C(F)(F)C(F)(F)C(F)(F)Cl 97945209 KPCURNXTRLYLEC-VKHMYHEASA-N 499.079 4.652 30 40 JJEB O=C(/C=C\Nc1ccc(N/C=C\C(=O)c2ccc3c(c2)OCO3)cc1)c1ccc2c(c1)OCO2 100572720 GSYHROYSTXCKOL-HWAYABPNSA-N 456.454 4.761 30 40 JJEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1 102889251 YSWDHMKQGKVUSG-NPJIAGGLSA-N 455.510 4.642 30 40 JJEB COc1ccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)c2)cc1 107819571 QHZNDWUTNWISKT-UHFFFAOYSA-N 486.568 4.756 30 40 JJEB Cc1ccc(OCC(=O)N2N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@@]2(O)C(C)(C)C)cc1C 408950057 GHOKXNJZZJTWDW-QGZVFWFLSA-N 472.401 4.838 30 40 JJEB COC(=O)COc1c(Cl)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Cl 409075654 ZPUWWJJPOODLJB-HCGXMYGOSA-N 466.199 4.918 30 40 JJEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OCC(=O)OC 409090066 QEJYZLWJVRKCHQ-PGGKNCGUSA-N 475.807 4.664 30 40 JJEB C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccccc4C)C3=O)c2C)cc1 409235320 ZPXVRMVGXCAPHB-XQNSMLJCSA-N 471.582 4.799 30 40 JJEB C#CCOc1c(OC)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409288635 IKRLVCKLUGXLSY-UHFFFAOYSA-N 479.492 4.721 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409365175 XMXZBKIJIMIFGI-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB C=CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nc2sc3c(c2c1=O)CCCC3 3308569 MUBABXYBQALZLP-UHFFFAOYSA-N 471.560 4.590 30 40 JJEB Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccc(F)cc3)c3nc4ccccc4nc23)c1 8871186 LUYHLVVCTVRIDF-CCVNUDIWSA-N 473.533 4.638 30 40 JJEB O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(F)cc1 9851005 PPKPRQUEYSGEOR-YRUIYKTESA-N 495.507 4.854 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1C 16700541 PVZOIBVNALUVMA-RUZDIDTESA-N 480.605 4.713 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCCN(C)C)cc1 20150066 SCTRKXLZNFSKJM-QHCPKHFHSA-N 486.996 4.667 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20192493 YVDATUOHEWCMPE-HSZRJFAPSA-N 468.981 4.825 30 40 JJEB COC(=O)[C@]1(C#N)[C@H](c2ccco2)[C@@H](C(=O)Nc2ccc(Cl)cc2)N2C=Cc3ccccc3[C@@H]21 35369309 IBEJKUWPZOCXIB-ZGXDEKTJSA-N 473.916 4.748 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 102499290 VVQHZMUVBHCABF-NPJIAGGLSA-N 489.572 4.581 30 40 JJEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102872729 KMIBMEKGSVBNQQ-JBCNATCCSA-N 488.496 4.848 30 40 JJEB CCOc1cc(/C=C(\Sc2nnc(CC)o2)C(=O)O)ccc1OCc1ccccc1C#N 408630535 BEYVCKGPPYBVRK-NDENLUEZSA-N 451.504 4.699 30 40 JJEB C#CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OCC 408865317 CBVROTORCYIZGI-UHFFFAOYSA-N 466.493 4.681 30 40 JJEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(F)cc4)cc3)c2C)C(=O)NC1=S 408902054 DZOHZQPRKPSFCT-BUVRLJJBSA-N 489.572 4.625 30 40 JJEB C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 409043112 PVTQZVPDUVZINQ-OQLLNIDSSA-N 496.144 4.987 30 40 JJEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCC#N 409311686 HHJOYJREKOPAKJ-HNNXBMFYSA-N 483.366 4.856 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)OC)c2ccccc12 409331647 HDVNRJRRIPJCEC-HNNXBMFYSA-N 495.377 4.682 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@@H](C)NC(=O)c1ccccc1 409360603 OTAFEIDZWKESPO-GOSISDBHSA-N 471.586 4.839 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(=O)O)c2ccccc12 1531249520 RTEBHGFRZNGYPV-BKUHRTFNSA-N 481.350 4.594 30 40 JJEB COc1ccccc1-n1c(N)c(-c2nc3ccccc3n2Cc2ccccc2)c2nc(C#N)c(C#N)nc21 943958 UEKJWMDNJITWMO-UHFFFAOYSA-N 496.534 4.820 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 1413256 NQDCUEZDKVUZQG-OXJNMPFZSA-N 462.329 4.759 30 40 JJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nnc1-c1ccccc1OC 2629873 DARFTRPJHCVCIQ-OAHLLOKOSA-N 479.631 4.928 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)nc2ccc(Cl)cc2c1=O 3446444 LNIXVWJJMZHBNU-SNVBAGLBSA-N 453.873 4.773 30 40 JJEB CN(C)c1ccc(/C=N/Nc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)cc1 8431513 ZQCXLTOQQVLUSN-JVWAILMASA-N 457.603 4.897 30 40 JJEB CC1=C(C(=O)c2ccccc2)[C@H](c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n2c(nc3ccccc32)N1 8815666 JOISKFSGSFWDGN-SANMLTNESA-N 495.539 4.953 30 40 JJEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2OC)C3=O)cc1OC 8917991 CZRRZLKCSUPDAT-FMCGGJTJSA-N 492.480 4.565 30 40 JJEB biogenic O=C1/C(=C/c2ccccc2Br)Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc21 8992078 TVTKDSXXYBQTFZ-JAIQZWGSSA-N 475.291 4.972 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc(C)cc1 9274320 AIXHKUJUVRRGTG-AYWGPLOBSA-N 470.997 4.811 30 40 JJEB COC(=O)Cn1cc(/C=C2\S/C(=N/c3cccc(C(=O)OC(C)C)c3)N(C)C2=O)c2ccccc21 9281317 XZBSDXSVMGVNOW-RJUNGPLCSA-N 491.569 4.613 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccncc1 9295412 NHLDGYYJDSLSPD-UHFFFAOYSA-N 464.776 4.673 30 40 JJEB C=CCn1c(S[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1[C@H]1COc2ccccc2O1 13117386 QGOUDZIQDOYRGU-WMLDXEAASA-N 481.603 4.745 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(CC)CC)c1 20264361 FWJIOWMEXSRFAO-JOCHJYFZSA-N 456.608 4.847 30 40 JJEB CCCC/C(=N\NC(=N)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O)c1ccccc1 27062434 SNMPYZPRAICUQX-QRUUQNQBSA-N 452.580 4.569 30 40 JJEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccc(F)cc1 33500224 MRCSRYKBRKVBJX-UHFFFAOYSA-N 491.515 4.980 30 40 JJEB N#C[C@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 49625225 XXZOOEAHOHAGRX-QDEBQFNMSA-N 481.600 4.906 30 40 JJEB CCCCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(C)cc2)n(C)c1=O 97954443 ZYDCSWUOGYPQOY-HXUWFJFHSA-N 451.615 4.744 30 40 JJEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 101502671 RVBMHYDVZTXGQJ-HOGKFDNTSA-N 491.887 4.833 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2)cc1 102929465 YPFXJIOTYDRTQM-JBCNATCCSA-N 464.543 4.794 30 40 JJEB COc1ccc(/N=c2/scc(-c3ccc4c(c3)NC(=O)CO4)n2/N=C/c2ccccc2F)cc1 102960082 AVZMGSDVOWVDEK-VHZHVUKRSA-N 474.517 4.810 30 40 JJEB COc1c(/C=C2\SC(=Nc3ccc(C)cc3C)NC2=O)cc(Br)cc1[N+](=O)[O-] 408721205 MHPQOYNWYBZZJU-PXNMLYILSA-N 462.325 4.874 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC 408868386 MIAVOGVDDBJPJU-WQRHYEAKSA-N 476.913 4.728 30 40 JJEB COc1cccc(/C=C2\SC(=Nc3ccccc3)NC2=O)c1OCc1ccc(C(=O)O)cc1 409188509 CLGZWXVAHMETPZ-STZFKDTASA-N 460.511 4.864 30 40 JJEB CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OCC(N)=O)c2)cc1C(C)C 409284623 VCOXZYOZYBCURV-UHFFFAOYSA-N 498.583 4.640 30 40 JJEB COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1OC 409285076 WGWKAYIZFSMONT-UHFFFAOYSA-N 453.420 4.982 30 40 JJEB C#CCOc1cc(N(C)C)ccc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531309868 JVOOOINLXCBUGQ-KSXCTLEASA-N 481.394 4.633 30 40 JJEB CCOC(=O)[C@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 1531382745 JYJQXSJUCUOVSY-VFKGCLKRSA-N 485.540 4.675 30 40 JJEB C[C@H](NC(=O)N[C@H](C)c1ccc(N2CCNC2=O)cc1)c1ccc(-c2cccc(C#N)c2)cc1 1564543435 HSTWSXTZMVQECN-RBUKOAKNSA-N 453.546 4.876 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1OCC 2478084 AMQCPRCSSLLYCV-OAQYLSRUSA-N 460.511 4.963 30 40 JJEB COc1ccccc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2 6077299 DGTIXHCMUSFQSI-SSOJOUAXSA-N 455.514 4.684 30 40 JJEB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(C#N)cc4)cs3)cc2)C1 8766564 RYVHPCDNNUUDAU-IRXDYDNUSA-N 480.615 4.601 30 40 JJEB N#Cc1ccc(OCC(=O)Nc2nc(-c3ccc(NC(=O)c4ccccc4)cc3)cs2)cc1 9949344 MMEXKWUVGLIVPR-UHFFFAOYSA-N 454.511 4.952 30 40 JJEB C=CCNc1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)s1 11527436 MPFAPUVEMVSZLM-MRXNPFEDSA-N 459.984 4.852 30 40 JJEB COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)cc(Cl)c1OC 12990746 FOYXFKFCOWKXNY-ZHACJKMWSA-N 493.947 4.832 30 40 JJEB N#Cc1ccnc(N2CCN(C(=O)c3cc(-c4ccc(Br)cc4)nc4ccccc34)CC2)c1 12999586 BJHJWHVYRNNDTF-UHFFFAOYSA-N 498.384 4.893 30 40 JJEB N#Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)c(F)c1 13568071 FEGZPEVEIQDNED-UHFFFAOYSA-N 468.488 4.658 30 40 JJEB C=CCN1C(=O)/C(=C/c2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(O)=NC1=S 16249800 NXYZHOZMKKFNCW-DEDYPNTBSA-N 460.515 4.559 30 40 JJEB COc1ccc(CN/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)cc1OC 20195932 AGFFDNKPINHLKD-FSJBWODESA-N 460.284 4.758 30 40 JJEB O=C(Nc1ccc(C(F)(F)F)cc1)c1nn(-c2ccc(F)cc2F)c(=O)cc1C(F)(F)F 95538855 BADUOGKYWPRQAC-UHFFFAOYSA-N 463.284 4.801 30 40 JJEB C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1OCC 97466983 FYOACVZRRYBCPY-AULJNTNUSA-N 452.532 4.972 30 40 JJEB CCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCC)cc2)n(C)c1=O 97954259 BJNDRTFNDMRMAU-UHFFFAOYSA-N 467.614 4.588 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 102883946 FDBASZOBIIAXHK-PNHZJWGWSA-N 460.917 4.680 30 40 JJEB CCOc1cc(/C=N/Nc2nc3ccccc3n2CC)cc(I)c1OC 408692223 HPXPDLRFSHOFDZ-CIAFOILYSA-N 464.307 4.514 30 40 JJEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1cccn1-c1ccc(C(=O)O)cc1 408934584 LYOBGEFCDNMYGB-PDGQHHTCSA-N 468.332 4.830 30 40 JJEB Cc1ccc(NC(=O)COc2cccc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1C 409008145 UPOBKBSNQMHKQH-CFRMEGHHSA-N 463.450 4.583 30 40 JJEB C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O 409046196 JLYXZMNLCGQKFI-OVCLIPMQSA-N 463.704 4.634 30 40 JJEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCc1ccc(F)cc1 409076838 CMLYEYZNSYIXDZ-FYJGNVAPSA-N 454.523 4.638 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc(OC)c1OC 409153129 HCTUTIWUVPDBSG-UNOMPAQXSA-N 472.950 4.761 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 409350825 ULRZGKSPPSVFGJ-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409356369 MYFRCPARBOJPES-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccc3c(c2)OCCO3)C4=O)cc1OC 1082732909 BVWBMEVENGSPED-SZMVHAFZSA-N 486.476 4.532 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC)c([N+](=O)[O-])c1 1531311951 JKYURZYTICTHOT-YDZHTSKRSA-N 473.327 4.691 30 40 JJEB CCOc1ccc(-c2csc3ncn(CC(=O)Nc4sc5c(c4C#N)CCC5)c(=O)c23)cc1 1892823 RTGRHUJWWGVBIO-UHFFFAOYSA-N 476.583 4.584 30 40 JJEB COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 2438102 WGJNGMOWNQCZDA-IPPBACCNSA-N 498.930 4.741 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n([C@H](C)COC)c2C)nc2sc(C)c(C)c2c1=O 2623920 KFVMFKAQMOZPKU-CQSZACIVSA-N 459.637 4.862 30 40 JJEB COc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 6443186 RTRORQVJAQQTLF-AFMDSPMNSA-N 469.541 4.992 30 40 JJEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(C)s2)c1 8384352 XMNYSDBTSFDAPN-LJQANCHMSA-N 453.520 4.710 30 40 JJEB CCOc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1O 8872698 HHSYCHVDYRFTEE-MFKUBSTISA-N 486.492 4.817 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1cccs1 8905368 RNFPPBMESSSOCU-JBCNATCCSA-N 468.575 4.657 30 40 JJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccc(Cl)c2)s1 9488455 QZXWQDJUMKLMQD-WLRWDXFRSA-N 467.934 4.606 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc(O)c3)c2c1 35164947 XOBTWTVOTGDDCB-RUZDIDTESA-N 468.509 4.703 30 40 JJEB O=C1C(=O)N(c2cccc(Br)c2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1 101104138 CCEOBMGOGHKCGQ-YDJIHCHBSA-N 479.286 4.984 30 40 JJEB CCCCOc1cccc(N2/C(=N/C(=O)[C@H](CC)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 105359738 UIVBODYCOITOQR-LZWRJESMSA-N 486.659 4.661 30 40 JJEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 408547308 YQSGZRQPMGTQSA-UHFFFAOYSA-N 483.977 4.617 30 40 JJEB O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1ccc(-c2ccccc2)cc1 408743129 UUQLKOYKTNKBKD-UMFTVLFGSA-N 478.371 4.883 30 40 JJEB Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408939539 MYTATFLKASLHDD-UUYOSTAYSA-N 490.881 4.679 30 40 JJEB CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC 409065563 HOTSUSCYBKRSBG-UHFFFAOYSA-N 473.953 4.635 30 40 JJEB O=C1CCCC2=C1C(c1ccc(OS(=O)(=O)c3ccccc3)c(Cl)c1)C1=C(CCCC1=O)N2 409067162 OATPLTCANBXOFB-UHFFFAOYSA-N 483.973 4.809 30 40 JJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc2c1OCO2 409285855 XTTGFAFLKGEEOA-UHFFFAOYSA-N 467.403 4.702 30 40 JJEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCC(=O)Nc4ccccc4)c(OC)c3)C2=O)s1 409336306 NHBCZRWGQFBUIJ-SRISNKBMSA-N 494.598 4.544 30 40 JJEB C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1 9302678 QDQSYUQPWOBEPV-INIZCTEOSA-N 469.636 4.806 30 40 JJEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(Br)cc1OC 9428542 QIGKSRNCHYEYML-XQGMVTDFSA-N 491.363 4.788 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc3sc4ccccc4n23)n(-c2ccccc2)c1C 10340647 NWXXHUURGDCGMW-UHFFFAOYSA-N 458.572 4.954 30 40 JJEB CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N/Nc1ccc(C)c(Br)c1 13898432 DJSHIXPBAFYXAD-HKOYGPOVSA-N 499.350 4.980 30 40 JJEB COC(=O)c1sc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c(C#N)c1C 14274053 DFRXBVNXQDONDV-UHFFFAOYSA-N 488.388 4.757 30 40 JJEB Cc1sc(NC(=O)c2cccc(NC(=O)[C@H]3CC(=O)OC34CCCCC4)c2)c(C#N)c1C 27260811 VYNAMIWYSLQQCO-LJQANCHMSA-N 451.548 4.693 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1OC 35656541 XFIWSUMPKCNVQC-MKMXVRELSA-N 470.934 4.683 30 40 JJEB COc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(O)cc2)c1 44859274 BQDMYFJCXNNWCC-QHCPKHFHSA-N 458.518 4.508 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 102492617 IHARPKSRIJMCQR-MOBKVPTQSA-N 494.569 4.802 30 40 JJEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1 102506174 CNHDSVWQPPIAJS-ONDFOOFZSA-N 462.590 4.507 30 40 JJEB CC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccccc2F)nc1C 102614940 IKPBHCPOTILEIW-WAUVLBAPSA-N 492.528 4.743 30 40 JJEB C=CCSc1nnc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccc(C)cc2)s1 222572819 AIXDCJGSAWNBJL-UHFFFAOYSA-N 488.660 4.521 30 40 JJEB CCOc1cc(OCC)c([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Br 408792839 LRLOAHXSORXLPL-OAQYLSRUSA-N 498.373 4.988 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OCC)c(OC)cc2C)C1=O 409008439 YNSGKCOJCYDQIY-STZFKDTASA-N 481.570 4.572 30 40 JJEB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=C3/SC(=Nc4ccccc4)NC3=O)cc2)cc1 409201020 LILOBTGLMQRWCZ-PXLXIMEGSA-N 471.538 4.682 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)OC)cc2)o1 409285790 XJZNLZHRSMSBEN-UHFFFAOYSA-N 480.318 4.650 30 40 JJEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@H](c2ccc(OC)c(OC)c2)CC(=O)O3)C1=O 1081801503 GXSGXFDLHAOQAT-XNQWGTPPSA-N 458.466 4.770 30 40 JJEB CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1 819870 ACGWKFIIDBMNER-SFHVURJKSA-N 478.383 4.721 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1cnccn1 2372019 HDCVYPKOQQHUOW-UHFFFAOYSA-N 472.530 4.560 30 40 JJEB COc1cc(/C=N/n2cnnc2SCc2ccc(Cl)cc2)cc(Br)c1O 8790587 SGRRHDBPKHBJSY-ODCIPOBUSA-N 453.749 4.583 30 40 JJEB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)c1ccc(NC(=O)CC#N)cc1 9415324 TVYZWSXKGGHAEJ-UHFFFAOYSA-N 452.308 4.833 30 40 JJEB CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc12 11851745 FDKFRCISGZRWCC-OKCVXOCRSA-N 472.593 4.717 30 40 JJEB O=C(O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cc(Br)cs2)cc1 13194503 NXHWMAMYJRYZTM-FQEVSTJZSA-N 498.354 4.921 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 14133376 KOEZBGAPOLTYQF-UHFFFAOYSA-N 467.551 4.553 30 40 JJEB C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)cc1OC 15082702 GKDUKZMKLNZXJB-MRXNPFEDSA-N 451.475 4.747 30 40 JJEB COc1cc(Br)c(Br)c(/C=N/c2ccc(Br)cn2)c1O 16194681 ZYTRSQJEDWANMP-NGYBGAFCSA-N 464.939 4.834 30 40 JJEB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)c3ccc(OCC(=O)N(C)C)cc3)c2Cl)cc1 16388780 OVPNKUWTXJEYTG-BUHFOSPRSA-N 451.954 4.565 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2cccc(Cl)c2Cl)cc1OC 18199119 IHMUZTFLGFRJHK-LAJNKCICSA-N 486.359 4.600 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Br)c1OC 20033851 HIOXYBVIRGVSLL-LJQANCHMSA-N 484.346 4.598 30 40 JJEB Cc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)C(C#N)(C#N)[C@H]3C=Cc4ncccc4N23)c(C)c1 33919608 CJCSCIUXVRFEFX-ZNZIZOMTSA-N 475.508 4.891 30 40 JJEB Cc1csc([C@@H](C#N)C(=O)CN2CCC(Cn3c(COc4ccccc4)nc4ccccc43)CC2)n1 36708927 RXACOEGMIPNPIA-QHCPKHFHSA-N 499.640 4.969 30 40 JJEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2S(C)(=O)=O)cc1 37431972 XRDSIPUHBWLHGN-NSYGIPOTSA-N 464.543 4.622 30 40 JJEB COc1ccc(/C(=N/NS(=O)(=O)c2ccc(C)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1 81935129 OEPWEVGDGNZUQG-DIBXZPPDSA-N 483.899 4.802 30 40 JJEB CCCCCCCCCCCCCCCCCC(=O)N(CCO)CC[N+](C)(CCO)CCO 104056608 CGBYRCIUJUUCDV-UHFFFAOYSA-N 473.763 4.500 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Br)c1OC(C)=O 408763213 IGGWJZTXVVMBQU-YVLHZVERSA-N 461.337 4.583 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1OC 408843118 DHPMQEKVMFJZAW-BOPFTXTBSA-N 461.312 4.500 30 40 JJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3CC)N(CC)C2=O)cc1OC 408911441 JNRBXAPRJJDNOX-JUMVDPBBSA-N 468.575 4.823 30 40 JJEB C=CCc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409090317 OXNKMZOYCBMJDD-AFUMVMLFSA-N 463.450 4.660 30 40 JJEB COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OCC#N 409278831 GCYGJVHPZGDGNF-UHFFFAOYSA-N 450.454 4.603 30 40 JJEB C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)=O 1531310339 ZRMHDPBGKMFMSR-VULFUBBASA-N 498.377 4.656 30 40 JJEB C=CCn1c(SCC(=O)N[C@H](C)c2cc3ccccc3o2)nnc1[C@H]1COc2ccccc2O1 9580289 ZPMQDOLRBRPSRL-OPAMFIHVSA-N 476.558 4.692 30 40 JJEB N#Cc1ccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1 9671921 GYGSMYLTBGPVQM-DEOSSOPVSA-N 457.917 4.777 30 40 JJEB CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F 12402718 IDYFLMJLJOEXSH-RUZDIDTESA-N 472.507 4.920 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccccn2)OCO4)cc1OC 18199763 WBXXCWNZHUWSBS-AKJBCIBTSA-N 456.498 4.786 30 40 JJEB CC1=NN(c2ccc(C#N)cc2)C(=O)/C1=C\c1ccccc1OCC(=O)Nc1cccc(C)c1 36612656 QJWLCHLRKCWXTG-IWIPYMOSSA-N 450.498 4.690 30 40 JJEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)c2C#N)C1 36740725 BWAWXJJYKPCWQC-QLXKLKPCSA-N 478.618 4.567 30 40 JJEB CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O 307761624 SXCZUXHPKJRLNX-UPQKDGGNSA-N 481.611 4.606 30 40 JJEB Cc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 409102062 ZRZWKGYZBPASOK-KEBDBYFISA-N 483.615 4.894 30 40 JJEB COc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 409139745 BTYDEHKAYLQYMN-UHFFFAOYSA-N 486.484 4.538 30 40 JJEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc2c(c1)OCCO2 409333108 ISCDNXUCCQCLRE-UHFFFAOYSA-N 468.351 4.860 30 40 JJEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cn(CC(N)=O)c3c(CC)cccc23)C1=O 664985 MADZBMMGJIWKPJ-BKUYFWCQSA-N 489.597 4.541 30 40 JJEB COc1ccc(Cn2c(NS(=O)(=O)c3ccc(C)cc3)c(C#N)c3nc4ccccc4nc32)cc1 2238960 FFMYCXMUNGDAGA-UHFFFAOYSA-N 483.553 4.622 30 40 JJEB O=C1CCCC2=C1[C@@H](c1cccc(O)c1)c1c(O)nc(SCc3ccc([N+](=O)[O-])cc3)nc1N2 2719228 XGLNSAMAZDXEPS-LJQANCHMSA-N 476.514 4.653 30 40 JJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1ccccc1F 3639950 ZNIJEVKCFFYEBL-VXLXPWSCSA-N 491.559 4.918 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(N(C)C)cc1 4761293 JYTJWOBTQSDMAD-YRSQORNKSA-N 494.632 4.632 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN(CC)CC)cc1 9275609 OCXRPRYTEYRFAB-NXLSWJSLSA-N 492.572 4.604 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1F 9461017 GTOYDTLNCJVXAR-VWLOTQADSA-N 475.516 4.938 30 40 JJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccc2F)c1 9671182 YZOKQUIITSBEJW-UHFFFAOYSA-N 488.968 4.799 30 40 JJEB COc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)NC3(C#N)CCCCC3)c3ccccc3n2)cc1 11397975 VLWVJLBCNZLLFX-GOSISDBHSA-N 457.530 4.798 30 40 JJEB O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)n1nc(SCc3ccccn3)nc1N2 18198779 DKTBNJREEFJSJJ-LJQANCHMSA-N 468.380 4.750 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC 20265477 YGYVFJQPYURQEB-DEOSSOPVSA-N 484.568 4.543 30 40 JJEB O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H](c2ccc(O)cc2)/C1=C(\O)c1ccco1 102548797 DZNPUKJPEHFXGG-WOOAAIBNSA-N 491.550 4.755 30 40 JJEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)c1 102700939 YDORTWVROOOHCV-NXLSWJSLSA-N 470.481 4.780 30 40 JJEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2 102732722 MQGRKTUFFPDSSO-MOBKVPTQSA-N 497.334 4.782 30 40 JJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)ccc1O 102806113 JHPPYFJYIIUAOZ-NPJIAGGLSA-N 488.540 4.595 30 40 JJEB CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)c1 102881893 DWHFCGMNYUNOHL-NKHPTUSLSA-N 492.616 4.562 30 40 JJEB COc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(C(C)=O)cc3)C(=O)N2Cc2ccco2)cc1 102961616 OJUSCHUUPWZCAQ-SIHNDCSESA-N 477.542 4.651 30 40 JJEB O=S(=O)(c1ccc(N/N=C\c2ccccc2O)cc1)c1ccc(N/N=C\c2ccccc2O)cc1 104374046 CVWGODKXKINHNQ-HJTNQMAYSA-N 486.553 4.823 30 40 JJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c(C)n1-c1ccc(Cl)cc1Cl 408586414 BTYCYIPHWHLUFR-FBQAXUCLSA-N 454.357 4.788 30 40 JJEB CCOc1c(Cl)cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc1OC 408933023 GSAFGRZLEILODL-WRLHCUQGSA-N 460.939 4.988 30 40 JJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)O 409278529 DNBQSGASGSAAPX-UHFFFAOYSA-N 483.952 4.842 30 40 JJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OCC(=O)O)cc1C(C)C 409278530 FXRPHBMGUYILQJ-UHFFFAOYSA-N 485.540 4.850 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC#N)c2ccccc12 409301775 GFSQTKUZLQKDAJ-UHFFFAOYSA-N 462.351 4.780 30 40 JJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)cc1OC 604405852 SJSWWJJETLTANQ-HUTJOEHLSA-N 496.471 4.867 30 40 JJEB biogenic O=C(O)c1cc(C(=O)O)cc(-c2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)o2)c1 1531385772 YJFJTMWIXFMHJO-RWPZCVJISA-N 479.448 4.602 30 40 JJEB C=CCN(C(=O)CCc1ccc(OC)c(OC)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 3371889 PDLHAHAPPGGRBW-UHFFFAOYSA-N 453.520 4.887 30 40 JJEB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OCCCC#N 9234106 WGKLAENJOYJOOY-HYARGMPZSA-N 479.558 4.670 30 40 JJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccccc3F)sc2c1 9237300 FYJQGHIIVLERDJ-LJQANCHMSA-N 450.447 4.820 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN(CC)CC)cc1 9275608 OCXRPRYTEYRFAB-SBXHHDGASA-N 492.572 4.604 30 40 JJEB N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(-c2ccc(Cl)cc2Cl)c1=O 9440770 ZBISMSROMAIGPZ-UHFFFAOYSA-N 464.102 4.715 30 40 JJEB Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2nccs2)cc1 13569341 GKSBEDANQVBXKN-QGZVFWFLSA-N 455.333 4.997 30 40 JJEB Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)ccc1OCC(C)C 16713870 QUQFZTQMDSHSJK-XMMPIXPASA-N 468.569 4.699 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCN(CC)CC)c1 16735704 KUDWEVNDOPYNRH-AREMUKBSSA-N 492.616 4.960 30 40 JJEB C=CCN(C(=O)CCn1cnc2sc(C)c(C)c2c1=O)c1nc(-c2ccccc2)cs1 22414896 FQBGHWJXCYBNQO-UHFFFAOYSA-N 450.589 4.808 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(C)n(-c3cccnc3)c2C)C1=O 32109603 ISTFTXJQIZISFO-HMAPJEAMSA-N 487.581 4.659 30 40 JJEB CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)NC)CC(=O)N2CCC23CC4CC(CC(C4)C2)C3)cc1 100113418 RXHFXIQXXTVTLR-SGRQTSKMSA-N 497.661 4.537 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1 102928780 ADJSVBAHHVTZSD-HUPAGYGUSA-N 492.616 4.562 30 40 JJEB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1OCC#N 106723694 OQBOLMHJRQEJKW-UNOMPAQXSA-N 473.348 4.987 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1F 108948707 JNMPOYWGXRAYRN-HNNXBMFYSA-N 487.988 4.787 30 40 JJEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223280027 LTKQAWFEYCAMBY-MHZLTWQESA-N 456.586 4.570 30 40 JJEB COC(=O)c1ccc(Cl)c(/N=C/c2cc(Br)c(I)o2)c1 408950525 GADNLIHTPXRVOU-UBKPWBPPSA-N 468.472 4.837 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(Cl)cc1Cl 409407195 LQGYUNSOQNQPET-USEHDAJUSA-N 486.311 4.622 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)c(Cl)c1 1531297535 DWYHLVIMAWYOGG-DHRITJCHSA-N 473.758 4.940 30 40 JJEB C=CCOc1c(Br)cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1OC 2310578 UNRVYSMUTVHBGR-BHGWPJFGSA-N 474.380 4.555 30 40 JJEB N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1ccc(Br)cc1F 8451073 CVWRWARIHJLCSS-UHFFFAOYSA-N 486.322 4.981 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 8898718 GGWMEXIAWDIKRI-ZHHPLPSFSA-N 470.997 4.892 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)cc1OC 9506823 ZYZNZSNETYTUQE-QFIPXVFZSA-N 464.905 4.531 30 40 JJEB O=[N+]([O-])c1cc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)ccc1N1CCCC1 9540644 RDEYRYRIRBZOEY-SSDVNMTOSA-N 463.350 4.931 30 40 JJEB CC(=O)N1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C#N)C1 9639536 IGVRNENGYZGYHO-UHFFFAOYSA-N 452.539 4.992 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2C)cc1OC 11915273 BJADAXISTPOYLT-HSZRJFAPSA-N 451.519 4.503 30 40 JJEB COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)cc1 12645316 UDCGRBKWGLEJDQ-QFIPXVFZSA-N 478.618 4.656 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20229023 RRMUOFGGSNJBBP-RUZDIDTESA-N 480.605 4.794 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C2/C[C@@H](c3ccccc3)Oc3ccccc32)c([N+](=O)[O-])c1 34745282 VQPNEXXCYXEYOA-YIBWHORKSA-N 494.573 4.965 30 40 JJEB COc1cc(C(=O)/C(=C/c2ccc3c(c2)OCCO3)c2nc3ccccc3[nH]2)cc(OC)c1OC 49551942 BVTSSOVTTCRUBH-PDGQHHTCSA-N 472.497 4.783 30 40 JJEB CCCCCOc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3ccccc3)N(CC)C2=O)cc1OC 100973494 IGBQRPQCTMCZLX-WFXBMRRRSA-N 488.631 4.945 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102507874 QATSRKOTWLCNHS-MRJHHRETSA-N 464.543 4.794 30 40 JJEB Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cnn1-c1ccccc1 102856484 YWKYWTCSTXHASB-CJJGVWJISA-N 486.616 4.678 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(Cl)c2)[C@@H]1c1cccs1 102858229 NDPNAGNVNVKXLY-NHFXJNLRSA-N 462.999 4.564 30 40 JJEB COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 103509616 JSUSZJJLUIBMTH-CCXLDCDUSA-N 466.581 4.689 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1)[C@@H]1C[C@H]31 226661961 OWAYPNQIKOPQFI-APZOLYESSA-N 467.352 4.959 30 40 JJEB C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OCC 408566334 FJHOXQDQTHEHRZ-OAQYLSRUSA-N 458.515 4.788 30 40 JJEB COCCCN1C2=C(C(=O)CCC2)C(c2ccc(OC(C)C)c(OC)c2)C2=C1CCCC2=O 408899337 TXIPLPXKQPWJSP-UHFFFAOYSA-N 453.579 4.932 30 40 JJEB COc1ccc(N=C2S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2Cc2ccco2)cc1 408966017 YQSHIWQZRPKZCH-GWBOVJIUSA-N 451.460 4.706 30 40 JJEB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccccc1C#N 409074882 NQGRVZNSPAKVRR-YDZHTSKRSA-N 471.488 4.768 30 40 JJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1ccccc1F 409093879 BIBSDUKUZWAIGW-BHGWPJFGSA-N 475.274 4.925 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Cl)c1 409319352 DWYHLVIMAWYOGG-UHFFFAOYSA-N 473.758 4.940 30 40 JJEB COC(=O)[C@@H](C)Oc1ccc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531384451 HICCWIHOTFNMKZ-WJGWSCHNSA-N 461.905 4.539 30 40 JJEB CC(=O)Oc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385195 RECZTEIBOIKAPI-AFUMVMLFSA-N 462.303 4.634 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(C)cc2)cc1 970447 VJMSYFNLWOSJEZ-DEOSSOPVSA-N 471.509 4.963 30 40 JJEB N#Cc1ccccc1COc1ccccc1/C=C1/NC(=O)N(Cc2ccc(Br)cc2)C1=O 1097037 QHKVWIJWJCTBHZ-LPYMAVHISA-N 488.341 4.993 30 40 JJEB Cc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cc(C)ccc3C)c3nc4ccccc4nc32)c1 2208126 KDXFAOXJCFGBTP-RWPZCVJISA-N 469.570 4.807 30 40 JJEB CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)S2)cc1 8451639 DMUZYZXSXAEAKM-CXUHLZMHSA-N 451.331 4.911 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccc(C(C)(C)C)cc1 16866199 XWRIXJDOGRWNEL-QGZVFWFLSA-N 475.618 4.895 30 40 JJEB O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cc(Br)ccc1O)c1c(O)n[nH]c1N2 18196321 RHQKKUWKAAHEOV-JDNHERCYSA-N 458.337 4.603 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 35147521 YOQCHUXYTASYBE-RUZDIDTESA-N 497.507 4.906 30 40 JJEB C/C(NCCc1ccccc1)=C1/C(=O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccc1 100243048 JGYMWUOTABSYRX-GXLIRQFNSA-N 463.581 4.969 30 40 JJEB O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1CN1CCN(c2ccccc2)CC1 100286121 ZIYZZLXPAJNZLC-BGABXYSRSA-N 464.491 4.953 30 40 JJEB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CC(=O)O)C(=O)O)C2=O)cc1 101014844 YKILIQBGTYHWNK-CLEQQJOVSA-N 465.593 4.555 30 40 JJEB CCN/C(=N\c1cc(Cl)cc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 103458477 IBHGHKGQHYMBKV-KRWDZBQOSA-N 452.363 4.664 30 40 JJEB COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1O[C@@H](C)C(=O)O 408975983 OGMAXALYTGSUKC-AWEZNQCLSA-N 468.546 4.947 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2)c(Br)c1 409144016 XGGPCKRPOYHFMD-WEZLJLAESA-N 465.347 4.559 30 40 JJEB Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2/C=N\O)cc1C 409256122 NZDILCLIOZWZCA-ZBKNUEDVSA-N 456.134 4.654 30 40 JJEB COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I 409280422 JFAZCVHSFMNUQL-UHFFFAOYSA-N 487.341 4.940 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)CC)c([N+](=O)[O-])c1 409301358 AWXUKELHAVHEOK-CYBMUJFWSA-N 473.327 4.689 30 40 JJEB CC(=O)n1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 1531177804 DNHAVUUNZSXDRZ-ROTLSHHCSA-N 465.351 4.954 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nc2sc(C)c(C)c2c1=O 2394303 DERGOOPJCFNHDT-UHFFFAOYSA-N 464.410 4.754 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 4788753 SAZLSIQUBWVOIE-LZGLPUDESA-N 481.589 4.574 30 40 JJEB Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 8871190 YDERQSIMRTUMNZ-WYMPLXKRSA-N 467.963 4.597 30 40 JJEB O=C1/C(=C/c2ccc(Cl)cc2Cl)SC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1O 8871680 MNRJBHAVRFNBDA-NCXNESTMSA-N 454.316 4.843 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC(C)C)cc2)cc1 9333880 FAPQFYOYRNIYRD-NPJIAGGLSA-N 480.605 4.636 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3cccnc3)cs2)c1 9664418 FCUOTDVOHANREE-UHFFFAOYSA-N 476.583 4.839 30 40 JJEB COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)cc2OC)C3=O)c1 11869479 YVCQQPMXCCHLJO-MSXFZWOLSA-N 462.454 4.556 30 40 JJEB biogenic O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(COc2ccc(Cl)cc2)cc1 12568195 MWWQORPFUPRAQU-UHFFFAOYSA-N 483.977 4.642 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1OC 20569655 MSFXWHOCPARKPN-LZGLPUDESA-N 481.589 4.574 30 40 JJEB CCCCCCCCOC(=O)c1cc([N+](=O)[O-])c(Sc2ncnc3nc[nH]c23)c([N+](=O)[O-])c1 66124398 JWTQVITYOODVFM-UHFFFAOYSA-N 474.499 4.838 30 40 JJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1 102889253 YSWDHMKQGKVUSG-IUKMQXEJSA-N 455.510 4.642 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cc(Br)ccc1O 408600178 WGYDIGJFOCRAFB-UHFFFAOYSA-N 479.787 4.983 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1Cl 408702482 FIFWPJDIIRRXAR-HXUWFJFHSA-N 458.898 4.642 30 40 JJEB CSc1nncn1/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1 408808897 FWOIJGJFBHYIFX-ZVBGSRNCSA-N 482.201 4.986 30 40 JJEB COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3)o2)S/C1=N\c1ccc(OC)cc1 408932599 XYLMAALGCCBHPP-JXKYSLRESA-N 492.553 4.992 30 40 JJEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 409029757 BELPAXZURXWBPV-PJMVTDSKSA-N 485.765 4.823 30 40 JJEB CCOC(=O)COc1c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Cl 409041049 YVNKNLBOUFJWOD-ZRJGMHBZSA-N 459.145 4.649 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2ccccc2Cl)c([N+](=O)[O-])c1 409406002 JFUZHQLTEOUOQD-WZBLMQSHSA-N 486.311 4.622 30 40 JJEB C=CCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 2316072 LKJZMGBAXISZHF-QGZVFWFLSA-N 452.605 4.779 30 40 JJEB O=S(=O)(c1ccc(N/N=C\c2ccccc2O)cc1)c1ccc(N/N=C/c2ccccc2O)cc1 4721637 CVWGODKXKINHNQ-HJVIKEODSA-N 486.553 4.823 30 40 JJEB COc1ccccc1N1C(=O)/C(=C\c2ccc(N3CCOCC3)cc2)S/C1=N\C(=O)c1ccccc1 8400324 ASDMBNHVMJPNAF-LYAUUULDSA-N 499.592 4.849 30 40 JJEB O=C1C[C@H](c2ccc3c(c2)OCO3)[C@H](n2cncn2)C(O)=C1Cc1c(Cl)cccc1Cl 8855362 SDPMZDFPLJXIKV-ASSNKEHSSA-N 458.301 4.666 30 40 JJEB COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC 8934784 GDMKYJZFCULKMY-GOSISDBHSA-N 486.571 4.630 30 40 JJEB CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 8980288 QUPZXIOKUSKVJQ-QFIPXVFZSA-N 475.568 4.826 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(O)cc3)ccc2O1 9354501 JWCVHVQKQCDWPP-GKVSMKOHSA-N 455.510 4.537 30 40 JJEB COCCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)Nc1cccc(C#N)c1 13164298 PKIULDBJXCMAEU-UHFFFAOYSA-N 499.596 4.773 30 40 JJEB O=C1NC(=O)[C@@]2(CCC/C2=N\c2ccc(Br)cc2)[C@@H]2C=CN(Cc3ccccc3)C=C12 17126162 ZNQWKZGTBHOGBT-QQUYBKSTSA-N 476.374 4.878 30 40 JJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccccc3F)cc2)c1 20229489 YGXGIPOKAFLLIE-SANMLTNESA-N 488.559 4.853 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20234384 SUDQGBZHMPNUSZ-XMMPIXPASA-N 468.569 4.925 30 40 JJEB O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 32635055 WDEUQBWPVSCXHV-LVDIERLQSA-N 461.436 4.565 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C)cc1 102707181 MEVWADMIUUOXHX-CJJGVWJISA-N 471.553 4.951 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1 102887999 PTRWXMZJHVNNII-IUKMQXEJSA-N 488.540 4.508 30 40 JJEB CCCN1C(=O)[C@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N\c1ccc(F)c(Cl)c1 102962263 FQGWWVWDAINVRW-NWIBBQCFSA-N 479.961 4.867 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 408702673 ODVFZJMKYRGPHC-HXUWFJFHSA-N 458.898 4.642 30 40 JJEB C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2cc(C)ccc2OC)NC1=O 408868684 ATOBWBSLTABHMA-UNOMPAQXSA-N 457.349 4.670 30 40 JJEB C#CCOc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br 408931862 REJLORKJKBDWHG-OEAKJJBVSA-N 478.184 4.811 30 40 JJEB C=CCOc1c(I)cc(/C=C2\C(=O)N(CC)c3ccccc32)cc1OC 409111755 COUCFPHPYPUGLO-WJDWOHSUSA-N 461.299 4.772 30 40 JJEB N#Cc1ccc(Cn2cc(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c3ccccc32)cc1 409139784 BOIZAPSWDZEEHX-BIFQTZPZSA-N 459.596 4.941 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OC(C)C 1531319268 MMXGSRPVWJBWMS-ZMOGYAJESA-N 458.356 4.790 30 40 JJEB COc1ccc(/N=C2\S/C(=C3/C(=O)Nc4ccccc43)C(=O)N2c2ccc(OC)cc2)cc1 1750627 PPORXPJHGMNCMQ-YRVJIPIZSA-N 457.511 4.835 30 40 JJEB CCOC(=O)c1ccc(Nc2nc3nonc3nc2N/N=C/c2cccc3ccccc23)cc1 6089585 CABYIDFLABOZPQ-AFUMVMLFSA-N 453.462 4.532 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCOC)cc1OCC 8384170 KVDFHRHOOQIPIK-VWLOTQADSA-N 495.572 4.664 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 9045044 YYSFEMSJVJOOEC-LJQANCHMSA-N 496.541 4.711 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)nnc1-c1cccnc1 9206610 XOYRKUSSXQFSMC-UHFFFAOYSA-N 473.558 4.637 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(Cl)cc3)ccc2O1 9358133 SFWGUKDYFLPPPV-MWTRTKDXSA-N 477.948 4.529 30 40 JJEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c1 9562516 CJOBBLSHBLUNIJ-HXUWFJFHSA-N 481.647 4.841 30 40 JJEB C=CCOc1cn(-c2ccccc2)nc1C(=O)Nc1nc(-c2cc(OC)ccc2OC)cs1 14185799 PMSWGDYKZJFPBM-UHFFFAOYSA-N 462.531 4.830 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nnc(C)s2)cc1 16742289 XBFPYKBKFNHCNE-HXUWFJFHSA-N 491.525 4.783 30 40 JJEB C[C@H](Cc1ccc2c(c1)OCO2)[C@@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccccn3)nn21 18198683 HKDKLUQJVBRRNO-IQMFZBJNSA-N 475.574 4.547 30 40 JJEB CCCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(OC)cc2)c2ccccc2S1(=O)=O 36612648 MQMNZFGUXIWYNE-UHFFFAOYSA-N 491.565 4.908 30 40 JJEB O=[N+]([O-])c1ccc(/C=N/c2ccccc2Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c(O)c1 100732277 YRGGYGSVGFQOTG-KEBDBYFISA-N 468.338 4.519 30 40 JJEB C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5 100747469 MZAYMHMGOUESCQ-FWDASRDPSA-N 481.633 4.642 30 40 JJEB CN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)S/C1=N/c1cccc(C(=O)O)c1 100937907 XPVWDZSLPUZSIS-ZPHFMMIUSA-N 488.521 4.896 30 40 JJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1 102536098 VNLUSMBDGJOVOD-ONQGDUAMSA-N 491.547 4.986 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(F)cc3)ccc2O1 102641553 OASQPLKHQBJACQ-NEMSTITPSA-N 457.501 4.814 30 40 JJEB CC1(C)CC(/N=C/c2c(C(F)(F)F)nn(-c3nc4ccccc4s3)c2O)CC(C)(C)N1 104267993 GZZQUSLZISTPGK-OPEKNORGSA-N 451.518 4.935 30 40 JJEB Cc1ccc(NC(=O)C(=O)[C@@H](C(=O)/C=C\c2ccccc2)[C@H]2OC(=O)c3ccccc32)c(C)c1 104293880 YHYNNFTUUWTGOF-FBMZYSIKSA-N 453.494 4.621 30 40 JJEB CCNC(=S)N/N=C/c1ccc(OCc2cccc3ccccc23)c(I)c1 107998920 CTYBFGQXEMMWRJ-ZMOGYAJESA-N 489.382 4.841 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N 408767927 RHVLQRDETUNESQ-PCLIKHOPSA-N 477.520 4.841 30 40 JJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl 409083898 OUMIAYYPSYPMHT-BCQRIIETSA-N 467.352 4.959 30 40 JJEB COC(=O)COc1ccc(Cl)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409288641 ILWRHLVFNWAECW-UHFFFAOYSA-N 487.899 4.897 30 40 JJEB CCOc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409310288 TYSGKEWUUWUUSL-ZDUSSCGKSA-N 473.327 4.862 30 40 JJEB Cc1nc(SCC(=O)c2ccc(O)c(O)c2)c(C#N)c(-c2ccc(Br)cc2)c1C#N 1102371 QMMDNWKKQONXLN-UHFFFAOYSA-N 480.343 4.949 30 40 JJEB O=C(COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1)Nc1ccc(F)cc1 1106007 HJELECZCERPHGC-UHFFFAOYSA-N 461.489 4.971 30 40 JJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCOC)C2=O)cc1 8739921 JTEFTYXMWBXDFL-JWGURIENSA-N 477.611 4.952 30 40 JJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9312142 JZVNTGDFVFPEML-GKVSMKOHSA-N 483.520 4.575 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C2/C(O)=Nc3ccc(F)cc32)c(S(=O)(=O)Nc2ccccc2Cl)c1 9662309 RMWIFIUKGYEBNI-UHFFFAOYSA-N 489.872 4.606 30 40 JJEB N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2ccc3c(c2)CCC3)c1 13039118 ZISVNJYZQFGKSV-UHFFFAOYSA-N 470.550 4.817 30 40 JJEB C=CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 13676765 IYVUTYUWWSGAIX-KRWDZBQOSA-N 483.417 4.739 30 40 JJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(Br)cc1OCC(=O)Nc1ccccc1 13882091 YYHSHVSSWXKYTQ-ZMOGYAJESA-N 499.321 4.829 30 40 JJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nnc1-c1ccccc1 14067696 DFVWTQMFRRPSJJ-UHFFFAOYSA-N 482.631 4.979 30 40 JJEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1 19898587 NPLYUEVLWYUSJT-HXUWFJFHSA-N 474.319 4.998 30 40 JJEB CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 20444183 KFRJCXCZJYNPMZ-SIBVEZHUSA-N 492.616 4.719 30 40 JJEB O=S(=O)(N/N=C/c1ccccc1OCc1ccc(Br)cc1)c1ccc(Cl)cc1 20494500 UUTZZYHVEQHBIO-YDZHTSKRSA-N 479.783 4.994 30 40 JJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1C 27018969 JKJHHRPIUVBWIT-BKUYFWCQSA-N 491.594 4.698 30 40 JJEB O=C1/C(=N\Nc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1nc(-c2ccccc2)cs1 98087442 AQNQQUPSAGPDAL-QYQHSDTDSA-N 468.498 4.937 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1 102930320 SRIOKXBTYSHAEI-HVESIFNPSA-N 471.332 4.541 30 40 JJEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223212484 ORWCPXJDSUWUFQ-RUZDIDTESA-N 464.968 4.964 30 40 JJEB COc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 408968069 ZHCKJTZCMRGIPB-YBFXNURJSA-N 466.450 4.821 30 40 JJEB Cc1ccc(C(=O)Oc2ccc(Br)cc2C=Nn2c(C)nc3ccccc3c2=O)cc1 409146955 URDIELLPVSTHQT-UHFFFAOYSA-N 476.330 4.877 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cccn1-c1ccc(C(=O)O)cc1 1531157482 JBXXUNONLVSNGI-WGARJPEWSA-N 493.361 4.828 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c(C)c1OC 1531351578 YMXGFECDDZWXOY-LFWZTCNZSA-N 458.356 4.880 30 40 JJEB C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O 1143295 XTPHQMSXDZVUIX-WQRHYEAKSA-N 473.304 4.606 30 40 JJEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCO2 2419827 TUCSAVIFCWESDG-UHFFFAOYSA-N 455.518 4.983 30 40 JJEB O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccc(Br)c3)c2ncn1-c1ccccc1 2420562 VMXVTRPZHZPTGE-CCVNUDIWSA-N 495.340 4.928 30 40 JJEB Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1 2631477 XCZFVIFDKWOCTN-UHFFFAOYSA-N 454.559 4.677 30 40 JJEB CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)c1 8384123 NRNJVJGAUKWTRA-XMMPIXPASA-N 467.562 4.879 30 40 JJEB CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)/C1=N\Nc1ccc([N+](=O)[O-])cc1Cl 8398158 XLIHRMVLUSMWFB-MOHJPFBDSA-N 454.899 4.871 30 40 JJEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 8827604 VPVFXNQXPHVWHZ-DEOSSOPVSA-N 470.481 4.936 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9176211 ORPPJQLDNYTZEV-MOBKVPTQSA-N 456.608 4.691 30 40 JJEB C=CCn1c(COc2cccc(C)c2)nnc1SCc1nc2sc(C)c(C)c2c(=O)[nH]1 23937080 BGHLGULHKAPJDX-UHFFFAOYSA-N 453.593 4.559 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 97952425 KNECMBHCBUFVCC-DEOSSOPVSA-N 459.546 4.649 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc(Br)c1OC 102660395 OWNJXHGWVGPJIV-HLNFITAXSA-N 491.363 4.788 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(Cl)cc2)nc1C 102799840 MKTNJYYSMZRXJL-IDTYTIONSA-N 474.947 4.579 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OCC 408845652 KZVMWPOWBQHLLX-NTCAYCPXSA-N 461.370 4.952 30 40 JJEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1cccc2ccccc12 408886857 MRGWEWYRDUOGJM-WPWMEQJKSA-N 474.538 4.688 30 40 JJEB O=C1CCCC2=C1C(c1cccc(OS(=O)(=O)c3ccccc3)c1)C1=C(CCCC1=O)O2 409066897 DBPGWYODNHTMER-UHFFFAOYSA-N 450.512 4.582 30 40 JJEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 409128059 DLHHKTALWKPQGJ-WQRHYEAKSA-N 453.863 4.909 30 40 JJEB C#CCOc1c(Cl)cc(C[C@H]2S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OC 409142058 ATZYDXRYBOWNNP-XMVGPFMNSA-N 458.967 4.563 30 40 JJEB Cc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC(=O)O 1531161787 AIMMJXOOMYKTKL-ZRGSRPPYSA-N 495.377 4.686 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(OC)c1 4787940 CGFOBBSKFYKKAR-OHOZJJFFSA-N 481.589 4.574 30 40 JJEB C=CCn1c(S[C@H](C(=O)N(C)C)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 9125944 XWWPHJYVIPVINI-YWZLYKJASA-N 453.633 4.690 30 40 JJEB C=CCSc1nnc(NC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)s1 9127722 PLMKJIPBKHMBKL-QGZVFWFLSA-N 458.996 4.970 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1 9175920 AJXMIKUTLNDOBK-NXLSWJSLSA-N 466.553 4.544 30 40 JJEB COc1cc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(OC)c1OC 12409826 DEKWPOHLNHIAFT-ASSNKEHSSA-N 482.924 4.728 30 40 JJEB N#CCCn1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)c(-c2ccccc2)n1 12542126 FYWHGUNWFZDESK-HHHXNRCGSA-N 477.524 4.959 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)c(OC)c2)cc1OC 13655494 JUEZNBMTVYQEPS-GKVSMKOHSA-N 476.529 4.976 30 40 JJEB Cc1cc(C)nc(N/C(=N/C(=O)c2cccs2)NCCc2c[nH]c3ccc(Cl)cc23)n1 18066754 KRZQRRNUAUIDBF-UHFFFAOYSA-N 452.971 4.730 30 40 JJEB C=CCn1c(Cc2csc(NC(=O)c3cc(C(C)C)nc4c3cnn4C(C)C)n2)n[nH]c1=S 23041871 NVVCSNFQSYHWAQ-UHFFFAOYSA-N 482.639 4.875 30 40 JJEB Cc1cc(Br)ccc1/N=C1/NC(=O)/C(=C/c2ccc(OCC(=O)O)c(Cl)c2)S1 59248150 YXPKLAWMPZNICJ-PXNMLYILSA-N 481.755 4.766 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 102539753 YVRIUEQKNRAJSB-SBXHHDGASA-N 474.513 4.514 30 40 JJEB N#Cc1c(N2C(=O)C[C@H](Sc3ccc(N)cc3)C2=O)sc2c1CC[C@H](c1ccccc1)C2 103716212 GFQDEZXFVGTVAX-AOMKIAJQSA-N 459.596 4.899 30 40 JJEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(OC)cc1 408593546 BEOHPRIGEPKHDJ-UHFFFAOYSA-N 460.559 4.936 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OCC 408845086 JWTUAARNKJIFKW-SDNWHVSQSA-N 477.369 4.788 30 40 JJEB C#CCOc1ccc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1OCC 409335869 PQMLOXIWXVKNCU-UHFFFAOYSA-N 482.378 4.795 30 40 JJEB C[C@@H](Oc1ccc2ccccc2c1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O 409404228 OSTXMOUAXREGJD-GOSISDBHSA-N 463.493 4.951 30 40 JJEB C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3656157 OORSRUBFJZQKKT-VWLOTQADSA-N 485.467 4.971 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(O[C@H](C)C(=O)O)c(OC)c2)S/C1=N\c1ccc(Cl)cc1 9261599 QBJBBXOYLILXLK-ZBSQHERPSA-N 460.939 4.824 30 40 JJEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2 9471242 RIYQMNUPROTRRO-DEOSSOPVSA-N 475.928 4.932 30 40 JJEB CCOc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nnc2-c2ccncc2)cc1 12591822 IXDRUOKDBMURDS-UHFFFAOYSA-N 484.585 4.767 30 40 JJEB CC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(F)cc1F 12976023 DJPAQKYVQWSOEG-FZGNMCHISA-N 462.478 4.632 30 40 JJEB COc1cc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)cc(I)c1O 15932008 IHYNMGWCRFGWEP-RIYZIHGNSA-N 486.718 4.550 30 40 JJEB C=CCN1C(=O)/C(=C2\SC(C)=C(C)N2c2nccs2)S/C1=N\S(=O)(=O)c1ccccc1 18227815 YLGIZPGTNKSBRJ-IPSUPRIVSA-N 490.657 4.623 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@@H]1c1ccc(C)cc1 20219216 ZIRDISHJPBHCEZ-QHCPKHFHSA-N 470.997 4.967 30 40 JJEB C=CCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3ccc(C)cc3)[C@@]1(C)Oc1ccc(Br)cc12 100033821 QYBRHRLQABTDOF-IPJJNNNSSA-N 473.392 4.647 30 40 JJEB CCCCCCCCc1nnc(NC(=O)[C@H](CCSC)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)s1 102397874 SZOYLNWYHSWEGW-BZSNNMDCSA-N 480.700 4.677 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F 108948715 AVCFXIMSZRQUPS-CYBMUJFWSA-N 491.951 4.618 30 40 JJEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Br 408875253 HZIRRDDOARCGGQ-WQRHYEAKSA-N 491.338 4.828 30 40 JJEB COCCCN1C(=O)S/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O 409238186 CQHSKJZIXZPQBC-UDWIEESQSA-N 455.605 4.979 30 40 JJEB COc1cccc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)c1O[C@@H](C)C(=O)O 409248990 RVHZDHZJZARVQN-SYEOYNTFSA-N 467.330 4.746 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)C)c([N+](=O)[O-])c1 409292948 VZHNXDXGOOQWIB-UHFFFAOYSA-N 479.718 4.698 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OC(C)=O 409322338 JDRXWLQAEKVQAM-UHFFFAOYSA-N 476.758 4.963 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc2ccccc12 409364964 WTGHBFDAMHJXFE-UHFFFAOYSA-N 466.453 4.625 30 40 JJEB C[C@H](Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br)C(=O)O 409404204 OPQFLCXMLISVJI-HNNXBMFYSA-N 492.329 4.560 30 40 JJEB Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C/c1cccnc1 2417818 AOWWCIPOALGLAU-STBIYBPSSA-N 463.545 4.771 30 40 JJEB Cc1noc(C)c1COc1ccc(CC(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 3454949 FVUCJXKONYNRIU-HNNXBMFYSA-N 493.585 4.653 30 40 JJEB CCCCCCCCN1C(=O)/C(=C/Nc2cc([N+](=O)[O-])ccc2OC)C(=O)N(CCCC)C1=O 8431321 MUVMMDKKOGSOQB-HTXNQAPBSA-N 474.558 4.851 30 40 JJEB Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1 8842849 HVKBIMUHRSMQJI-OYKKKHCWSA-N 460.493 4.536 30 40 JJEB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 9850984 LHMBEWDUDPATHS-YZNZPZSRSA-N 468.362 4.688 30 40 JJEB C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(=O)N1C[C@H](C)O[C@H](C)C1 13133907 TUFGCXHCKNRGAK-QHAWAJNXSA-N 492.645 4.827 30 40 JJEB COc1ccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccc(Cl)cc3)n2)cc1Cl 15859813 GRVUDEJFCXAUOB-UHFFFAOYSA-N 461.330 4.767 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 19898536 HSJHNHNJVAPOEW-WXTAPIANSA-N 497.613 4.707 30 40 JJEB CN(C)c1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc1 21722713 ABLUITWRWNQBOD-MUUNZHRXSA-N 470.573 4.642 30 40 JJEB O=C1C=CC(=O)C(CNc2ccc(C(=O)OC34CC5CC(CC(C5)C3)C4)cc2)=C1Br 42190900 HBNOWTYBRHQJFH-UHFFFAOYSA-N 470.363 4.581 30 40 JJEB COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(C)c(NC(=O)C3CCCCC3)c1)=C2 79190758 SGPXKMORXITHEK-UHFFFAOYSA-N 476.573 4.963 30 40 JJEB biogenic CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1 100005535 DXOCMWFLKPCOIX-HAVVHWLPSA-N 485.323 4.671 30 40 JJEB CCCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(Br)cc2)n(C)c1=O 101462243 FNVVCPDDRVQZOA-UHFFFAOYSA-N 488.430 4.562 30 40 JJEB COCCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S/C1=N/c1ccccc1 105757341 XCZRUTJCWCGYQO-AEKNLGIRSA-N 452.363 4.600 30 40 JJEB C=CCOc1c(I)cc(CNc2ccc([N+](=O)[O-])cc2)cc1OCC 408613600 YQYRNDSJDFKCCB-UHFFFAOYSA-N 454.264 4.775 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc(O)c2)cc1OC 870749 ALCASMRJUTVXAA-CCLHPLFOSA-N 491.584 4.970 30 40 JJEB CC(=O)Oc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 1015760 SSRHWHFZMMGASM-YMVPSHTBSA-N 459.527 4.777 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccccc1OC 4765646 MSFXWHOCPARKPN-OHOZJJFFSA-N 481.589 4.574 30 40 JJEB Cc1ccc(C)c(Nc2nc(N/N=C/c3ccccc3C(F)(F)F)nc(N3CCOCC3)n2)c1 8855036 QKDXMLXPPLCYMB-MZJWZYIUSA-N 471.487 4.533 30 40 JJEB C=CCc1ccccc1OCCn1cccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O 9424403 PGZOOXYJTQXUQN-CJLVFECKSA-N 489.959 4.924 30 40 JJEB COc1ccc(-n2ccnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)cc1 9467115 CQOCRTMIOCSZLL-UHFFFAOYSA-N 461.547 4.543 30 40 JJEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccc(F)cc2)C1=O)NCCc1ccccc1 9846358 VVEZVZOKADUQPV-PNJMJVHGSA-N 461.562 4.706 30 40 JJEB C[C@@H](OC(=O)CSc1ncnc2scc(-c3ccccc3)c12)C(=O)NC1(C#N)CCCCC1 9958263 KAHJRRRCWNVNLU-MRXNPFEDSA-N 480.615 4.725 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1ccncc1 12055639 MHNNDEYLMKEIDU-UHFFFAOYSA-N 464.776 4.673 30 40 JJEB COCC/N=c1\scc(-c2ccc(Cl)cc2Cl)n1/N=C/c1ccc2c(c1)OCCO2 12653679 IGWXTHZVPPLTCP-STRHTSDCSA-N 464.374 4.724 30 40 JJEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nc(O)c32)cc1 16953596 JJEDZARLLVEOEP-HXUWFJFHSA-N 490.541 4.956 30 40 JJEB CCCCCCCN1C(=S)N(Cc2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OC)cc1 29748727 QYWMZQCHCMNHOR-QHCPKHFHSA-N 495.645 4.770 30 40 JJEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1 59536487 BPBANQRBFNQHOY-FOKLQQMPSA-N 470.820 4.898 30 40 JJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCOC)ccc1O 102433013 SLAZTYNQOKKFSG-NPJIAGGLSA-N 497.588 4.592 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1OC 102708646 BMRSRZKRIBVYID-AYWGPLOBSA-N 462.502 4.750 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)cc1Cl 102876618 MGCUSUMIJQEGFP-MRJHHRETSA-N 486.355 4.711 30 40 JJEB COCCN1C(=O)/C(=C/c2cc(Br)cs2)S/C1=N\c1ccc(OC)cc1 408931510 MOVUPADMZYENOM-XXUJCTABSA-N 453.383 4.770 30 40 JJEB CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 409134361 OYCXZXNXMWYQDP-OOWTYYOUSA-N 498.495 4.513 30 40 JJEB Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12 2256290 IGLLYEQLESZHLH-VWJSQJICSA-N 477.503 4.599 30 40 JJEB CCCCCn1c(SCC(=O)Nc2ccccc2C#N)nc2ccc(Br)cc2c1=O 3357441 NMDJBDVPTIJFPU-UHFFFAOYSA-N 485.407 4.952 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 9042916 MCPOYXDSHCDIOX-ZHHPLPSFSA-N 486.996 4.511 30 40 JJEB COC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1 9086499 NERHIESMKSMXKD-MHTMXISKSA-N 494.547 4.637 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)c1 9424179 RPTZNEAZDDKBMA-HHHXNRCGSA-N 497.547 4.844 30 40 JJEB C=CCOc1ccc(/C=C/C(=O)N(Cc2ccccc2)Cc2nc3ccsc3c(=O)[nH]2)cc1 9513693 JTWDVCGOCLYMDZ-JLHYYAGUSA-N 457.555 4.792 30 40 JJEB CC1(C)[C@H]2CC[C@]1(C)/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S1)C2 10130764 SUTNLVFOKIDYPE-MHVVDDLZSA-N 477.428 4.568 30 40 JJEB COCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N/c1ccccc1 18207488 BFRHBTLZVUBPJK-IVCURSBOSA-N 467.591 4.554 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(CC)CC)c1 20231602 IKNCTXBKVKYRCK-RUZDIDTESA-N 480.605 4.794 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@H]2c2cccnc2)o1 102890916 KMLZSCJLHKKZBX-WOOAAIBNSA-N 490.566 4.753 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 104008366 FQJSNKIXTNWOIX-KXCNXCNDSA-N 493.600 4.893 30 40 JJEB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(CC#N)cc2)c(C)c1 226070395 SAALAROHHSPWDN-UHFFFAOYSA-N 475.614 4.550 30 40 JJEB C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSC(=S)SCC(=O)O 253498653 IKRAHARPUOQISU-NWUXCKBGSA-N 496.716 4.654 30 40 JJEB biogenic COc1cc(C=Nn2c(-c3ccco3)nc3ccccc3c2=O)ccc1OC(=O)c1ccccc1 409123174 FQIFFAORKJCEGC-UHFFFAOYSA-N 465.465 4.767 30 40 JJEB CCCCOc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)c1 409164661 LPRRXASREYZZPU-FFTYPLOUSA-N 493.629 4.962 30 40 JJEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)=O 409288785 JGLGNTQNKVYWMD-UHFFFAOYSA-N 498.451 4.534 30 40 JJEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1OC(C)=O 409297178 KIWLGWUKJMWBKD-UHFFFAOYSA-N 483.480 4.634 30 40 JJEB C#CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc2ccccc2c1 1389171 IJOYEPKXORIZQL-UHFFFAOYSA-N 453.873 4.582 30 40 JJEB CCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1cc(C(F)(F)F)ccc1OC)C(F)(F)F 2317136 CSVXREYAKKSRQL-GOSISDBHSA-N 482.352 4.517 30 40 JJEB CN(C)c1ccc(/C=N/n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)cc1 2374341 LMJZGKYDJAFLFM-FDAWAROLSA-N 481.604 4.735 30 40 JJEB N#Cc1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2cc(C(F)(F)F)ccc2Cl)c1=O 3286185 GUQIMKYTDQJPBM-UHFFFAOYSA-N 453.203 4.971 30 40 JJEB C=CCn1c(SCC(=O)NCc2ccccc2Cl)nc2sc3c(c2c1=O)CCCCC3 3330685 HRBCFBLWWNPWHC-UHFFFAOYSA-N 474.051 4.975 30 40 JJEB Cc1cccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nc3ccccc3c2=O)n1 9962673 GOGRHCZSKYBXSW-UHFFFAOYSA-N 487.610 4.632 30 40 JJEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(C(F)(F)F)cc3)c([N+](=O)[O-])c2)cc1 12529145 GFJORADMJCNNOP-DHRITJCHSA-N 494.451 4.869 30 40 JJEB COc1cc(Cl)c(C)cc1NC(=O)C[C@H]1S/C(=N\N=C\c2ccccc2C(F)(F)F)NC1=O 12529288 YSGZKLJKEBASKS-LQSMYXFLSA-N 498.914 4.626 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(Cl)cc2Cl)cc1OC 18199037 VABMPXADTUEXRI-GTJPDFRWSA-N 486.359 4.600 30 40 JJEB COc1c2c(cc3c1[C@H](C#CCOc1ccc4ccccc4c1Br)N(C)CC3)OCO2 20112703 ZGWGHDUMKQQNII-IBGZPJMESA-N 480.358 4.951 30 40 JJEB biogenic CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)[C@@H]1c1ccco1 33813176 GAVBWDGHQVMDJA-FQEVSTJZSA-N 465.575 4.632 30 40 JJEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2cc(Br)c(O)c(Br)c2)c1O 38182145 VSRQZTSXWDKTSW-CNHKJKLMSA-N 460.078 4.680 30 40 JJEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 59176598 YOGIMTQJRHQEIQ-UHFFFAOYSA-N 494.617 4.956 30 40 JJEB COc1cc(/C=C\C(=O)N(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)cc(OC)c1OC 98008780 LYOGOZDBUMPLST-QXMHVHEDSA-N 460.505 4.965 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1 101313852 KOZYQQOWBXXRPZ-BFLOGMOSSA-N 482.536 4.592 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(OC)c(OC)c2)cc1 102799147 OHHUEEYCURYFMC-HOGKFDNTSA-N 493.537 4.568 30 40 JJEB CC[C@H](C)Oc1c(I)cc(/C=N/OCc2ccccc2C#N)cc1OC 408593716 CQAXNXRKJVNEQG-XMTZNVEYSA-N 464.303 4.899 30 40 JJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(I)cc1 3094396 YECATZMABBKWPP-LJQANCHMSA-N 465.331 4.602 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2)cc1Cl 8836747 QPPAUYGYQYIUFY-QHCPKHFHSA-N 495.963 4.612 30 40 JJEB COc1ccc(N/C=C/C(=O)C2=NO[C@@H](CNc3ncc(C(F)(F)F)cc3Cl)C2)cc1 8857305 VENAUKZDJBBSIV-LQYUOIDQSA-N 454.836 4.514 30 40 JJEB Cc1ccc(Nc2nc(N/N=C/c3ccccc3C(F)(F)F)nc(N3CCOCC3)n2)cc1Cl 12462330 JCTUPKHVEQLQCI-UVHMKAGCSA-N 491.905 4.878 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(C)cc1 13550640 HPOPQTLXDRDOTH-DEOSSOPVSA-N 450.579 4.702 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccc(OC)c(OC)c1 14083733 ZHLZPLBEZOWIBZ-UHFFFAOYSA-N 458.971 4.841 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC(C)C)c(OC)c1 14943504 BIVNNKYGOZFJEW-PKAUSPCKSA-N 450.535 4.713 30 40 JJEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)cc1 16734658 OFZKOWGYPCSSHV-IQGLISFBSA-N 479.573 4.804 30 40 JJEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4F)cc3)c2C)C(=O)NC1=S 17150209 WEQZBMOFCZZVNQ-HZHRSRAPSA-N 489.572 4.625 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Oc2ccccc2)c1 20609429 FFDBPDWHVJDZLB-IGUJJWBZSA-N 475.541 4.655 30 40 JJEB C=CCn1c(S[C@@H](c2ccccc2)c2ccc(Cl)cc2)nnc1[C@H]1CCS(=O)(=O)C1 21999457 XOCDUCVLBOWXDW-ICSRJNTNSA-N 460.024 4.901 30 40 JJEB N#Cc1c(NC(=O)CCN2CCN(Cc3csc(-c4ccccc4)n3)CC2)sc2c1CCCC2 22808871 NYNKHQRRRDSSFA-UHFFFAOYSA-N 491.686 4.768 30 40 JJEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 23967598 YRULJGPWKXVJEN-UHFFFAOYSA-N 483.594 4.725 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1sc2ncccc2c1N 64370132 AQIIHSWZYYXQGN-UHFFFAOYSA-N 450.593 4.671 30 40 JJEB CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N/Nc1cccc(C(F)(F)F)c1 100527817 GYMXKXNKKUHUQZ-YZSQISJMSA-N 474.424 4.928 30 40 JJEB CCOc1ccc(NC(=O)COc2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)cc2)cc1 408765069 JZVQXIQKQHCNMK-KQWNVCNZSA-N 473.554 4.994 30 40 JJEB C/N=C1/S/C(=C/c2ccc(OCc3cccc(C)c3)c(I)c2)C(=O)N1C 408929246 IPRMRDCHHJPNHV-HZMZRVLWSA-N 478.355 4.711 30 40 JJEB C#CCOc1c(Cl)cc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 409145351 OMTZXJIDMLBXOT-SFHVURJKSA-N 450.343 4.821 30 40 JJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)=O 409293130 JDBGCNWXXGKCOH-UHFFFAOYSA-N 478.505 4.559 30 40 JJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)c(OC)c1 524729628 AVVFELPCRVJEOV-MRKHCSQQSA-N 496.471 4.867 30 40 JJEB biogenic C=CCSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1835447 UOWAXXOIMJZFGQ-SFHVURJKSA-N 466.632 4.724 30 40 JJEB COc1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)n2-c2ccccc2)c1 3408574 HTYWQUOTVKPYRS-KRWDZBQOSA-N 455.543 4.934 30 40 JJEB Cc1nn(-c2ccccc2)c(O)c1/C=N/c1sc2c(c1C(=O)OC(C)(C)C)CCN(C)C2 4150753 DRLMMKVGWBXNLO-DHRITJCHSA-N 452.580 4.642 30 40 JJEB COCC/N=C(\S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc(C(C)C)cc1 8684451 IVVPFLBIOATEEX-JOCHJYFZSA-N 458.624 4.738 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)c1 8739068 LURMDEWZOLWYNF-FQEVSTJZSA-N 465.303 4.636 30 40 JJEB C=CCn1c(SCc2nc(-c3ccc(CC)cc3)no2)nnc1[C@@H]1COc2ccccc2O1 9365129 NCACZELTYJVKBV-FQEVSTJZSA-N 461.547 4.881 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccc(OC)c1 9478985 DPHJJJLACPGBCG-UHFFFAOYSA-N 459.369 4.633 30 40 JJEB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 9850072 BRXZCSNRJXCDTC-UVPKWBSNSA-N 468.362 4.688 30 40 JJEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OCC#N 15008809 MNNWJSWGOAFJBW-RGVLZGJSSA-N 485.949 4.625 30 40 JJEB O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccc(F)cc1)c1ccc(Br)cc1 18128604 LSNFIRITVLJICT-LJQANCHMSA-N 453.267 4.766 30 40 JJEB C[C@@H]1[C@@H](NC(=O)c2ccc(C#N)cc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC3CCCCC3)[C@H](O)[C@@H]12 20466446 GUJWTHLLUBVPAJ-BEFSUNGCSA-N 479.665 4.565 30 40 JJEB biogenic,in-vitro O=C(C[n+]1nc(CNc2ccc(Br)cc2)n2c1CCCCC2)c1ccc(Cl)cc1 26441563 HWHYOWSWNIWQKY-UHFFFAOYSA-N 474.810 4.808 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCCOCCOc3ccc(C)cc3)cc2)SC1=S 26712907 UTZFAXPBFLBNJW-XLNRJJMWSA-N 455.601 4.857 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1-c1ccccc1C 33572474 YKCJJTWIRJRXEO-UHFFFAOYSA-N 450.564 4.737 30 40 JJEB O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1cccc(Br)c1 408753391 PBUMFAUXDNSIJK-NTEUORMPSA-N 485.144 4.945 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCC 408805201 JMMNTIYEVMWISF-XNTDXEJSSA-N 461.301 4.623 30 40 JJEB CCOc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccc(Br)cc1 408851543 COUYPJPTOOQNJL-NUGSKGIGSA-N 480.160 4.663 30 40 JJEB COc1nc(Oc2cccc(/C=N/Nc3c(F)c(F)c(F)c(F)c3F)c2)nc(N2CCCCC2)n1 408974022 UYMFRNAFUBVKPQ-IPBVOBEMSA-N 494.424 4.804 30 40 JJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C(=O)O)cc1 409296602 UHSIOGNACCDYDC-UHFFFAOYSA-N 479.334 4.654 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(O)cc2)cc1OC 870734 AEEOZNGYJGDXJS-NFQMXDRXSA-N 491.584 4.970 30 40 JJEB CCOC(=O)c1ccc(/N=C/c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)cc1 1204024 AWTJNGYQAWEXMD-OPEKNORGSA-N 460.437 4.721 30 40 JJEB O=C1C(O)=C(c2ccc(Br)cc2)C(=O)C(O)=C1c1ccc(Br)cc1 1708223 BCQTUZLLEOJZLX-UHFFFAOYSA-N 450.082 4.602 30 40 JJEB Cc1nc2cc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCC4)ccc2n1-c1ccccc1 8824595 CIXPGAFOTQNUBV-UHFFFAOYSA-N 456.527 4.551 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccc([N+](=O)[O-])cc1 9601539 FHGDVJRODQCNFS-UHFFFAOYSA-N 492.330 4.672 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)n(C[C@H]2CCCO2)c1C 13163345 ATYXCMREPGKDCE-RLWLMLJZSA-N 474.630 4.803 30 40 JJEB CCOC(=O)c1c(/N=C/c2cc(Cl)cc(Br)c2O)sc2c1CCN(C)C2 19949366 WTHHVCPGXSCGFB-ODCIPOBUSA-N 457.777 4.785 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 20176401 OVJPPXCLWMJCQJ-FIMBPPNMSA-N 495.616 4.964 30 40 JJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NC1Cc2ccccc2C1 21355755 LNRWGSSZTYDGPO-NDEPHWFRSA-N 453.542 4.544 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Br)c2)cc1 102864127 QDJLQVGMFUXBLB-HVESIFNPSA-N 455.333 4.840 30 40 JJEB C#CCOc1ccc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OCC 408899854 WHHCWKFBBQIZGT-UHFFFAOYSA-N 463.574 4.547 30 40 JJEB C=CCOc1c(CC=C)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC 408990960 PEUQMKBFMVJCQM-UNOMPAQXSA-N 466.921 4.617 30 40 JJEB O=C(O)COc1ccccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409297313 WCZDPIAECJSFMT-UHFFFAOYSA-N 473.872 4.809 30 40 JJEB C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1OC 409334082 TUHXSDCNIMYTTN-HMAPJEAMSA-N 464.543 4.506 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C)cc2)cc1OC 1413333 QPWXYLACCAKDGS-QHCPKHFHSA-N 463.555 4.895 30 40 JJEB CCOC(=O)c1c(N/C(=N\C(=O)c2ccc(OC)cc2)NC(C)(C)C)sc2c1CCCC2 4293400 SIFIQICTRZYCPP-UHFFFAOYSA-N 457.596 4.809 30 40 JJEB biogenic CCOC(=O)c1c(NC(=O)CSc2nc3cc(OCC)ccc3cc2C#N)sc(C(C)=O)c1C 6134308 YJOKXWCFUBDFMK-UHFFFAOYSA-N 497.598 4.985 30 40 JJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3ccccc3OC)ccc2C1=O 8917896 ZIIKSRYEHRZKDF-MSXFZWOLSA-N 462.454 4.556 30 40 JJEB biogenic COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc(F)c3)sc2c1 8973448 WOYVICALWUHDKB-LJQANCHMSA-N 450.447 4.820 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccc(OC(C)C)cc1 8983984 WFWCXBLUIYJPNS-NXLSWJSLSA-N 468.569 4.767 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9458767 NTWRUAVPGUUHGR-HSZRJFAPSA-N 474.469 4.785 30 40 JJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc(C(=O)O)cc1)c1c([nH]n(-c3ccccc3)c1=O)N2 18196379 RQRQKDDUQCRBHC-JTSKRJEESA-N 483.549 4.884 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccnc1 20395027 RHRHUSPQKALZDX-AREMUKBSSA-N 485.584 4.581 30 40 JJEB O=C(C1=C(C(F)(F)F)Nc2ncnn2[C@@H]1c1cccc(Br)c1)c1ccc(F)cc1 36612202 FIZPXSWCDRGYOS-OAHLLOKOSA-N 467.220 4.894 30 40 JJEB C=CCOc1c(Br)cc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1Br 58865925 IHCMFHIZHNSATA-UHFFFAOYSA-N 472.129 4.530 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(Br)cc1OC 59106056 GOWTXVOJHQDUQS-RQZCQDPDSA-N 451.317 4.887 30 40 JJEB COc1ccc(/N=C(\C)c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)cc1OC 100312461 GGMIINOTAFVKPV-OPEKNORGSA-N 462.453 4.952 30 40 JJEB CN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)S/C1=N/c1ccc(N2CCOCC2)cc1 101631592 BXRKAULGMYMKRX-WZDJMGEGSA-N 462.619 4.747 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccco3)cc2)c1 102701366 ZXFDARCGZGJXNP-CZNAVJSXSA-N 497.551 4.876 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3cccc(OC)c3OC)sc2c1 102860875 VPKWHWVYWBIRJD-NHFXJNLRSA-N 492.509 4.541 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)c(OC)c1 102897300 SFYARAXZKOPRJG-MRJHHRETSA-N 453.878 4.572 30 40 JJEB O=C1NC(=Nc2ccccc2F)S/C1=C\c1cc(Br)cc(Br)c1O 408884216 XBQOIDYTCILRRY-MLPAPPSSSA-N 472.133 4.948 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(C)cc1 408902693 PZPGTTCHWBSVOK-PXLXIMEGSA-N 476.598 4.514 30 40 JJEB CCOc1cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)ccc1OCc1ccccc1C#N 409132421 XVZMGBHVDPVSTB-IWIPYMOSSA-N 483.549 4.936 30 40 JJEB COc1ccc(C(=O)Oc2ccc(C=Nn3c(-c4ccco4)nc4ccccc4c3=O)cc2OC)cc1 409146811 LCVFHKIQUPDOIG-UHFFFAOYSA-N 495.491 4.775 30 40 JJEB C[C@@H](Oc1ccccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O)C(=O)O 409289961 JFCXHFNZGCCHEW-OAHLLOKOSA-N 481.430 4.816 30 40 JJEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 409352347 YLBOUOLIPPELRQ-UHFFFAOYSA-N 487.423 4.865 30 40 JJEB CCOC(=O)c1c(/N=C/c2cc(Br)cc(OCC)c2O)sc2c1CCN(C)C2 2258609 DHDFFCLGTKLEQN-LSHDLFTRSA-N 467.385 4.530 30 40 JJEB C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCCCCC)c(OC)c1 3636457 LBHVKKUKGJBGCX-QFIPXVFZSA-N 458.580 4.644 30 40 JJEB C=C(C)Cc1c(OCC(=O)NCc2ccccn2)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8792584 ZCNYRMQURXTURD-UHFFFAOYSA-N 488.547 4.801 30 40 JJEB biogenic CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c1C 9158831 OAWRCZBTFXBQPR-QFIPXVFZSA-N 493.947 4.635 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(CC)CC)c1 9234220 IRQUATUPDYHYMQ-ZHHPLPSFSA-N 468.981 4.668 30 40 JJEB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(C#N)c3)nnc2[C@@H](C)N2CCCCC2)cc1 9465275 QXQAXDDGSYMGFX-RTBURBONSA-N 490.633 4.814 30 40 JJEB COc1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1 9601147 IVWPDDNHRDXAGL-AOKXBXCXSA-N 463.534 4.995 30 40 JJEB C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 12532529 BJNRCPJNBXFWPJ-LFVJCYFKSA-N 482.518 4.577 30 40 JJEB COc1ccc(CN2COc3ccc4c(c3C2)O/C(=C\c2ccc(OC)c(OC)c2OC)C4=O)cc1 20650061 FQBCMNDTUSOPEE-CFRMEGHHSA-N 489.524 4.689 30 40 JJEB Cc1ccc(N/N=C2/C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1Br 100005745 GSDDWSXZBXZBNE-NJNXFGOHSA-N 478.306 4.885 30 40 JJEB COc1cccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102535604 USUXRFPBKJWFHY-NHFXJNLRSA-N 464.474 4.972 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Br)cc3)ccc2O1 102578985 WWYCQIHGVSPWJE-GHZOWXKBSA-N 497.370 4.855 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 103854631 LEYBGICQBAQZDR-NXLSWJSLSA-N 487.508 4.507 30 40 JJEB CC1=C/C(=N\S(=O)(=O)c2ccccc2)[C@@H]2CC(C)=C(C)C[C@H]2/C1=N/S(=O)(=O)c1ccccc1 104139106 YMRLSWUTMHOABZ-IUMMAZMJSA-N 482.627 4.969 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cc(Br)ccc1O 408599965 PSHYCIRLDGTVGF-UHFFFAOYSA-N 479.787 4.983 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(C)cc2)c1 408626082 LLQFCTRJAVGZBH-UHFFFAOYSA-N 480.586 4.793 30 40 JJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(I)c1OC(C)C 408913475 VBEMFVCQRFWRDZ-JAIQZWGSSA-N 469.279 4.831 30 40 JJEB COc1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc(OC)c1O 408918967 RGBBIZXBFBYRIE-ZPHFMMIUSA-N 490.537 4.912 30 40 JJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1cccc(F)c1 409097456 ILRXBAKKCRIYRQ-BHGWPJFGSA-N 475.274 4.925 30 40 JJEB CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)S/C1=N/c1ccc(F)cc1 409236056 FFKRSEDQAMRCRQ-XVUPJRCWSA-N 498.605 4.505 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Sc2nc3ccccc3[nH]2)o1 409284964 MMJYOGYRSKRZLB-UHFFFAOYSA-N 480.347 4.970 30 40 JJEB N=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)[C@H]1c1nccs1 409336586 PZSBPTUJLIATKM-MIROQHNSSA-N 460.172 4.792 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409351415 SVUVHAWEZTYBOB-JOCHJYFZSA-N 463.607 4.630 30 40 JJEB CCOC(=O)COc1ccc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385623 WOKCVZUNDQRNIE-JFLMPSFJSA-N 461.905 4.541 30 40 JJEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 2621208 KOKMHXHXVZWKGJ-HSZRJFAPSA-N 498.450 4.902 30 40 JJEB CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 8980297 YLSBVNCYKJXOLW-JOCHJYFZSA-N 475.568 4.682 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(CC)CC)c1 9233686 OCVOWZPIAAHTAO-NPJIAGGLSA-N 480.605 4.638 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC 13567248 HTCKGYCWGVTSAP-QUGAMOGWSA-N 473.573 4.816 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@H]2c2ccc(C)cc2)cc1 16729548 KSSLRCAGWQPXLC-FQEVSTJZSA-N 462.527 4.754 30 40 JJEB Cc1nn(-c2ccccc2)c(C)c1C(=O)/C(O)=N/c1nc(CN2C[C@@H](C)C[C@H](C)C2)cs1 22295838 USXARWKOQQKEAG-HOTGVXAUSA-N 451.596 4.894 30 40 JJEB COc1cc([C@H]2c3ccc4ccccc4c3Oc3nc(N)c(C#N)c(N)c32)cc(OC)c1OC 85409458 PMCIMURLCYPWOS-FQEVSTJZSA-N 454.486 4.583 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)c1 101313887 LEPFUPMRWSYLOH-CJJGVWJISA-N 483.520 4.645 30 40 JJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)s1 102368777 WGOAAUYWKXDRCH-WOOAAIBNSA-N 469.950 4.913 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1 102874168 BXPDRHIIVUFPDK-PLWHFILJSA-N 484.552 4.816 30 40 JJEB C=CC/N=c1/scc(-c2ccc(Br)cc2)n1/N=C/c1ccc(N2CCOCC2)cc1 103371534 PVWZMKNVXQGCKR-MGXLMOSKSA-N 483.435 4.785 30 40 JJEB CCOC[C@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242688645 VVVGAGBWHPFGKC-IPMKNSEASA-N 454.773 4.589 30 40 JJEB C=CCc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)cc(OCC)c1O 408934081 LDVDOZULWFXDME-CENQWQLUSA-N 468.575 4.778 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409340911 CABGKMMUGBIRJS-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 626271 RYSWSMMAXKRAEU-QHCPKHFHSA-N 479.554 4.595 30 40 JJEB C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)C2CCCCC2)c1 656311 AVYWIZHSOOUNNZ-IWIPYMOSSA-N 478.412 4.670 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(Br)cc2)cc1 1446541 FDWQRVODUBWQJV-OAQYLSRUSA-N 479.330 4.631 30 40 JJEB CCOC(=O)[C@@](NC(=O)c1c(F)cccc1F)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F 2050588 PNEMSQUSXOAYCU-KRWDZBQOSA-N 470.316 4.647 30 40 JJEB Cc1ccc(S(=O)(=O)/N=C2/c3ccccc3C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1 6198839 NMFVLKHAPCWNFN-HMAPJEAMSA-N 451.158 4.717 30 40 JJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C1=O 8430286 UIAOWPOLMUUQLS-FRKPEAEDSA-N 463.298 4.565 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(Cl)cc1 9436204 LJXIQNPNWLJCEV-AYWGPLOBSA-N 470.997 4.891 30 40 JJEB CCc1ccc(-n2c(SCC(=O)N(C)C3(C#N)CCCCC3)nc3ccccc3c2=O)cc1 9634263 JAPCQVJSHFDTPT-UHFFFAOYSA-N 460.603 4.725 30 40 JJEB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(C#N)cc3)nnc2[C@H](C)N2CCCCC2)cc1 9781541 ASNMKLCCTRSUQT-RBUKOAKNSA-N 490.633 4.814 30 40 JJEB COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O 19535853 PJOZNKFFUWJOOP-FQEVSTJZSA-N 476.367 4.617 30 40 JJEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)s1 101101350 LMUTUYOJHQLZBG-SELCWUDQSA-N 484.375 4.539 30 40 JJEB O=C(C[C@@H]1S/C(=N/c2ccccc2)N(Cc2ccccn2)C1=O)Nc1cccc(Cl)c1 102487864 CZVQZVXLUOAFKN-LGADCTONSA-N 450.951 4.896 30 40 JJEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(Cl)cc2)cc1 102623414 WWOFNHNVSKQPRB-MOBKVPTQSA-N 491.887 4.833 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1 102876170 OMKKWMFWKTZHOM-NHFXJNLRSA-N 464.345 4.769 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1OC 102876810 LUNXNJZYRDOUSA-NPJIAGGLSA-N 472.541 4.844 30 40 JJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)Cc2c(F)cccc2Cl)cc1 226066311 NIDYFBCWYBNAOZ-UHFFFAOYSA-N 485.968 4.683 30 40 JJEB CCCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OCC 409067631 GRAHIOKYVUKCMC-UHFFFAOYSA-N 467.562 4.762 30 40 JJEB C#CCOc1ccc(C[C@H]2S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OCC 409144672 ZNAUCEZGHRZNIM-LEMNQXRHSA-N 452.576 4.690 30 40 JJEB C[C@H](Oc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O 409281162 LXXSHMZMNAVTFY-AWEZNQCLSA-N 498.923 4.740 30 40 JJEB COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccc(OC)c(OC)c1)C3=O 604404480 HQLKTBHHUCIUBV-WCEBZYJUSA-N 459.454 4.516 30 40 JJEB biogenic CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 714640 ODRRHHIIXLUBFJ-OAQYLSRUSA-N 452.576 4.737 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nc2sc3c(c2c1=O)CCC3 9403148 OMKNEHAVBRYIKB-NSHDSACASA-N 490.994 4.814 30 40 JJEB C=CCNc1nnc(SCC(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)s1 12865398 FGTPPWQKVLEJNS-UHFFFAOYSA-N 457.650 4.797 30 40 JJEB C=CCNC(=S)N/N=C/c1cc(Cl)ccc1OCCOc1ccc(CC=C)cc1OC 13893270 JMUVIYJEKMOIPS-WGOQTCKBSA-N 459.999 4.519 30 40 JJEB O=C1/C(=C/Nc2cc(F)ccc2F)S(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21 20575895 PDSZNTPAYQHOID-ZDLGFXPLSA-N 450.463 4.652 30 40 JJEB Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(Cc5ccc(C#N)cc5)CC4)cc3)o2)cc1 23982390 XVMICSWFTUXSQW-UHFFFAOYSA-N 463.541 4.542 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Br)c2)cc1C 102714709 CTFGNUKEYXYIHX-YDJIHCHBSA-N 483.318 4.689 30 40 JJEB COc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCC(=O)N(C)CCC#N)cc1 103083733 DRANLTUFLDIIHT-JZJYNLBNSA-N 469.541 4.649 30 40 JJEB OCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 103538130 VAURTEQJQLFIBX-UHFFFAOYSA-N 476.151 4.708 30 40 JJEB C=CCNC(=O)CCc1c(C)nc2cc(C3CCN(Cc4cccc(Cl)c4)CC3)nn2c1C 257242281 IBTWHZSIRRTOHR-UHFFFAOYSA-N 466.029 4.614 30 40 JJEB COC(=O)c1ccccc1-n1c(C)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)c1C 408967333 UZGMPILMXAWQPI-HYARGMPZSA-N 461.543 4.781 30 40 JJEB CCOc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1 409012811 LAZRLHIFEZKOQS-QQXSKIMKSA-N 462.575 4.732 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409068794 VXXVOLRNTGBSCJ-DEDYPNTBSA-N 454.504 4.967 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)C1=O 409131511 VXKJQELRYXWFPP-GZTJUZNOSA-N 492.167 4.869 30 40 JJEB C=CCOc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 409290566 ULHYIEFNGTZPKI-UHFFFAOYSA-N 470.367 4.912 30 40 JJEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc([N+](=O)[O-])ccc1O 409291719 YIMXKVPUUGHZTA-UHFFFAOYSA-N 460.833 4.959 30 40 JJEB CCN(CC)c1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 1460850 XRDBPSYUBHRSQJ-FIMBPPNMSA-N 494.632 4.632 30 40 JJEB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)cc2)C1 9781692 XUOHMOJQNJOAFK-IKGGRYGDSA-N 471.648 4.663 30 40 JJEB CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)cc1OCC 15013267 ZGDFFSNVJPHUFQ-WOJGMQOQSA-N 478.929 4.711 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1 26896298 XDMGULPJBODFHB-DEOSSOPVSA-N 475.497 4.640 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2cccc(O)c2)cc1OC 35147305 SFNBMWDGPAYZQB-RVSJASMMSA-N 485.536 4.630 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1Cl 96101689 KVMCYYGCPFWBLI-QFIPXVFZSA-N 465.937 4.604 30 40 JJEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 100361221 YHFINHZEAGCZDF-QKGJBPELSA-N 471.888 4.958 30 40 JJEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)cc1OC 101011243 NZGRDDLGKDTDBI-CYVLTUHYSA-N 487.665 4.524 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 101313342 HBVCMRXHWDKGEX-JBCNATCCSA-N 450.878 4.828 30 40 JJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O 102483732 MNZLJBHGKPPVHX-LFVOPCPISA-N 470.934 4.754 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102883060 PIFWZVRORQEISB-MRJHHRETSA-N 487.493 4.839 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 102926600 RBJYLMTUPGKXCH-HOGKFDNTSA-N 472.522 4.940 30 40 JJEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 169693524 GZDYJSCEGYKXBI-JGAQIPAXSA-N 479.495 4.660 30 40 JJEB C=C[C@]1(C)C[C@H](OC(=O)CSCCN(CC)CC)[C@@]2(C)CCC[C@@]3(CCC(=O)[C@H]23)[C@H](C)[C@@H]1O 257173380 LQNCUJUDACWLRV-XMVWLVNMSA-N 479.727 4.722 30 40 JJEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccc2c(c1)OCO2 409050355 UXXDKHPTQFBNJJ-PZOKPFNQSA-N 468.325 4.717 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc(OC)c1O 409211137 IBPFSTXIBMDASN-ODLFYWEKSA-N 470.572 4.526 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cc(C(=O)O)ccc2Cl)o1 409286629 WROKASIJEQZYAR-UHFFFAOYSA-N 486.709 4.961 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409366997 ZLONKAGTXLDDBX-LJQANCHMSA-N 463.607 4.611 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O)c(OCC)c1 1531291325 KSFSULYSHLCQCZ-FOKLQQMPSA-N 464.747 4.751 30 40 JJEB CCOC(=O)[C@](NC(=O)c1c(F)cccc1F)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F 2050587 PNEMSQUSXOAYCU-QGZVFWFLSA-N 470.316 4.647 30 40 JJEB COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1Oc1nc(Cl)ncc1F 2185213 BPSRLGSLQJDPMJ-OXUBWTJQSA-N 485.928 4.602 30 40 JJEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 8837429 MGXPKRNPZLGJDP-OAQYLSRUSA-N 492.509 4.698 30 40 JJEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1Cc1cccnc1 9243081 CZBNNLXZOKGWAI-RUZDIDTESA-N 472.541 4.904 30 40 JJEB C=CCN(C(=O)Cc1csc(-c2cccc(OC)c2OC)n1)c1nc2c(s1)CCCC2 9713964 JLAQAAHJUQZYFC-UHFFFAOYSA-N 455.605 4.924 30 40 JJEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/C[C@H](c2ccccc2)Oc2ccccc21 12564236 VUNLOKQNCWXZPX-OGCOBRASSA-N 494.573 4.965 30 40 JJEB C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1)c1cccc2ccccc12 16136725 YVHLPFKKNUFGPN-SODVTCOWSA-N 495.402 4.943 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(Br)c1 20190779 GOEZBGLQUDWNQA-OAQYLSRUSA-N 471.395 4.678 30 40 JJEB CCCCCCCCCCCCCCCCCCNc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 59365311 HQHQCEKUGWOYPS-TWFMJERGSA-N 495.705 4.528 30 40 JJEB CN/C(=N/c1ccc(C)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 100567303 UNTAKIVWSNTYBD-INIZCTEOSA-N 466.788 4.683 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1 102516861 KTOQKVFXMNJCGO-AYWGPLOBSA-N 479.964 4.837 30 40 JJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(C)(C)C)cc2)s1 102608665 APRNLYHPXBFAID-JBCNATCCSA-N 491.569 4.542 30 40 JJEB C/C=C/C1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@]3(C)C(=O)C2=CN1CCCC(=O)O 253393483 BTOAVXHUFAVBMQ-GDUNVRGLSA-N 467.562 4.562 30 40 JJEB biogenic,in-vitro COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc(OC)c1O 408752481 AWFSSYCHCYXPSL-SXGWCWSVSA-N 463.353 4.680 30 40 JJEB C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)c1 408933773 BFAMYRZDFHIMAU-JLPGSUDCSA-N 486.911 4.597 30 40 JJEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(I)c1OCC(=O)O 409211611 NENOMOYJIZRHHX-UFFVCSGVSA-N 453.276 4.521 30 40 JJEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(Br)c(Cl)c1 409408931 SELKSFBEMFZJSB-WZBLMQSHSA-N 472.770 4.651 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(O)c(Br)c1 1531188321 HJBRRXSWNQCRCV-YVNNLAQVSA-N 479.172 4.807 30 40 JJEB Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccc(C#N)cc2)C2=C(CCCC2=O)N3)cc1 937255 OKZVEKJJEKFUDM-OAQYLSRUSA-N 454.555 4.807 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 4763233 OVJPPXCLWMJCQJ-WSNNEZGNSA-N 495.616 4.964 30 40 JJEB CCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2 6197166 NWTIWPCEHCIRAH-WXTAPIANSA-N 477.557 4.637 30 40 JJEB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c2C#N)C1 9347616 KIYAZUAMCHUANV-UHFFFAOYSA-N 459.527 4.618 30 40 JJEB CCOC(=O)[C@@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@@H]21 9462489 HCYYIRCJIHTTLP-IQXSCUCBSA-N 473.529 4.651 30 40 JJEB COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2F)C3=O)cc(OC)c1OC 11868746 LGQVRRUEHGMUDV-JMIUGGIZSA-N 450.418 4.687 30 40 JJEB C=CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc1OCC 15930347 OWEXYQOCCGGOFA-WOJGMQOQSA-N 485.334 4.917 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2CCCOC)cc1 16733256 FZJUJJLVHHWJSS-QHCPKHFHSA-N 485.964 4.918 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(Cl)c(Cl)c2)cc1OC 18199040 JNOFOZIGBXTKBE-LRTDBIEQSA-N 486.359 4.600 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Cl)cc1 27987973 YKJWPTIZRHAITC-JOCHJYFZSA-N 457.954 4.908 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1C 35301954 RVOPHEMYOIULPS-INIZCTEOSA-N 469.998 4.648 30 40 JJEB O=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95671274 TXGIYYDHRSACPQ-UHFFFAOYSA-N 482.136 4.591 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1cn(Cc2ccccc2Cl)c2ccccc12 100339786 JYERSMPVHFFJDZ-FOWNUYDJSA-N 455.945 4.730 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 101313686 QEDRSPWFUBFUGV-IXBTYZTBSA-N 474.538 4.658 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102507864 QATSRKOTWLCNHS-JBCNATCCSA-N 464.543 4.794 30 40 JJEB C=CCSc1nnc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)s1 225861444 PAINRZSIMKTRNI-UHFFFAOYSA-N 488.660 4.575 30 40 JJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 239125122 JYERSMPVHFFJDZ-ZHUKKINNSA-N 455.945 4.730 30 40 JJEB O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1ccc(Br)cc1 408752858 KYAWFYXYUHZVQF-NTEUORMPSA-N 485.144 4.945 30 40 JJEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OCC(=O)OC 408761785 HONDWKQEECBOEB-JCMHNJIXSA-N 480.586 4.820 30 40 JJEB COc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCc1ccc2c(c1)OCO2 409337346 UDULKIOFNMKQEL-GRKUESCKSA-N 466.540 4.877 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409353825 SFEZUNFJYOMKAY-GOSISDBHSA-N 463.607 4.557 30 40 JJEB C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OCC)c1OCc1ccccc1 409406494 KEOVJEZMLYUWEJ-ULJHMMPZSA-N 454.526 4.854 30 40 JJEB COc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 2757328 MYHZTKTYCISVBZ-RUZDIDTESA-N 461.558 4.921 30 40 JJEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC 8846064 YEEBHWQFHUFLBR-VWLOTQADSA-N 468.509 4.897 30 40 JJEB CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1Cc1cccnc1 9380665 GFEFFXAEOQGNMD-XMMPIXPASA-N 458.514 4.576 30 40 JJEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCCN(C)C)cc1 9483390 PWOZFXIZLVBNNK-NDEPHWFRSA-N 474.649 4.679 30 40 JJEB COc1cc(C(=O)Oc2cccc(/C=N/c3ccc(N4CCOCC4)cc3)c2)cc(OC)c1OC 9554007 IQYIXYOWJHMUGP-MTDXEUNCSA-N 476.529 4.519 30 40 JJEB COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 9850128 LJAPJJNLEOMQRX-WNMDNWPKSA-N 489.553 4.584 30 40 JJEB CCOc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(OCC)c1 12628569 ROCFVUAQTSLGKY-DVKISJPDSA-N 466.537 4.710 30 40 JJEB C/C(=N\OC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)c1ccncc1 13425446 OFMLITONNAOZOP-KVSWJAHQSA-N 450.417 4.756 30 40 JJEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 13551339 PMHTYPLMUYYPMW-FQEVSTJZSA-N 499.317 4.546 30 40 JJEB Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1C 16738323 ZJFMJJAFJBWEIO-SLMZUGIISA-N 474.538 4.680 30 40 JJEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20064589 KDLCONYZHWXLJI-XMMPIXPASA-N 497.035 4.938 30 40 JJEB CCOC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OC 97464913 AHYUYEPEBORGFJ-INCSMEFSSA-N 484.574 4.660 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1 101313856 KOZYQQOWBXXRPZ-IOUQRVAPSA-N 482.536 4.592 30 40 JJEB O=C(/N=C1\c2ccccc2CN1c1ccc(I)cc1)c1cccc([N+](=O)[O-])c1 103438640 YZMCUUSKPFADHT-BSYVCWPDSA-N 483.265 4.807 30 40 JJEB CCOc1cc([C@H]2NC(SC)=NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 408730552 HWIUJGNTVIOOKF-JOCHJYFZSA-N 455.536 4.799 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(OCC)c1OCc1ccccc1 409072047 AKMIPMRLFITWCN-HRKXOBMBSA-N 481.570 4.991 30 40 JJEB C=CCOc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1I 409210267 IZGHCPQIQZFAPD-SMSCYPBYSA-N 470.376 4.945 30 40 JJEB C[C@@H](Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1)C(=O)O 409282459 OPKSTDMIMYZPLS-OAHLLOKOSA-N 481.430 4.816 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(SC)cc2)C1=O 8396228 CJXIYXNXKMHJSQ-ATVHPVEESA-N 459.976 4.923 30 40 JJEB COc1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])ccc3OC)nc(Nc3ccccc3)n2)cc1 8872846 YUCUIQPVTQYOQH-MFKUBSTISA-N 486.492 4.730 30 40 JJEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1 9403138 DNACBEJRZJNKPU-SDNWHVSQSA-N 493.479 4.514 30 40 JJEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1ccc(Cl)cc1 12562700 LHESXOPJXHDGKL-OEAKJJBVSA-N 474.926 4.894 30 40 JJEB C#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C1=O 13939680 PIRDXQYKERROGD-NDENLUEZSA-N 452.919 4.859 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20192646 UOAQIEPFBBTSLR-SANMLTNESA-N 492.616 4.960 30 40 JJEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Br)c1OC(C)C 20196555 YRFATSLBMPMJQW-ZMOGYAJESA-N 451.361 4.776 30 40 JJEB Cc1cc(Br)c(O)c(/C=N/c2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1 100025160 HWDPKFJSBIGOBD-MFKUBSTISA-N 468.351 4.769 30 40 JJEB CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N/Nc1cccc(Br)c1 100527822 JDJZCAGMQPMGBM-HAVVHWLPSA-N 485.323 4.671 30 40 JJEB O=[N+]([O-])c1cc([N+](=O)[O-])c(/N=N/C(=N/Nc2nc3ccccc3[nH]2)c2ccccc2)c([N+](=O)[O-])c1 100672705 PLYJQHAGRQMNCO-VNORZSCYSA-N 475.381 4.845 30 40 JJEB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccccc1C#N 197724044 VTLPUDLDDSKBKV-UUYOSTAYSA-N 473.941 4.570 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccccc2Cl)c(Br)c1 254516789 GKSNIWQIRJUHDG-LATRNWQMSA-N 485.765 4.823 30 40 JJEB C#CCOc1c(I)cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OC 408554229 BZMHUHDKCQKLIA-LJQANCHMSA-N 499.757 4.744 30 40 JJEB COc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccccc1C#N 408814100 PZMPSMBNIWKTOI-MFOYZWKCSA-N 459.321 4.574 30 40 JJEB Cc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Br 409056929 NODYHGOAOXYASP-ZJXVDOQHSA-N 471.354 4.984 30 40 JJEB CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c(Br)cc1O 409144066 NWXORBQGXHMXNQ-PXNMLYILSA-N 481.755 4.607 30 40 JJEB COCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O 409149088 XCHWWABREZVDON-YBFXNURJSA-N 473.348 4.582 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)OCC)c2ccccc12 409321901 HXVQDZQJZJPJBB-UHFFFAOYSA-N 495.377 4.512 30 40 JJEB O=C1C[C@H](C2=Cc3ccccc3OC2)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1 1082733101 ZSUALVZIRRXDNP-GZQNEBGJSA-N 480.472 4.943 30 40 JJEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@@]5(O[C@@H]6C[C@H](C)CN[C@@H]6[C@@H]5C)C(C)=C4C(=O)[C@H]32)C1 5014884 UQVIFHXKIPQADQ-OSOOLSMSSA-N 467.650 4.752 30 40 JJEB COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CN3CCCCCC3)c3ccccc23)cc1OC 8430718 USVHPNWTMYAFGW-ABSORMQESA-N 462.590 4.792 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1cccnc1 8918619 RYPQXZVEPYOORM-LMXVXWCUSA-N 478.633 4.922 30 40 JJEB biogenic COc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)o1 9226288 OFJIQYAJZGLSFB-UHFFFAOYSA-N 460.968 4.941 30 40 JJEB COCCN1C(=O)/C(=C\c2cc(Br)cc(OC)c2OC)S/C1=N\c1ccccc1 9311544 IVIOYKGOUFJZLR-HPJGCCTDSA-N 477.380 4.717 30 40 JJEB N#Cc1ccc(CSc2nnc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCCCC3)s2)cc1 9510089 JNQMKSWGBBJBBV-UHFFFAOYSA-N 480.575 4.853 30 40 JJEB COc1ccc(/C(C)=N/Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])c(OC)c1 12563900 SODPNFQYMYOEOW-KOEQRZSOSA-N 498.561 4.866 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 14134163 NSIGELGCWXNHCT-CQSZACIVSA-N 490.416 4.993 30 40 JJEB Cc1c(C#N)c(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)n(Cc2ccccc2)c1C 15029726 NZTLIAAMWQYWSC-JOCHJYFZSA-N 462.619 4.706 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 21486975 PWYWKWXAPXVGAB-JOCHJYFZSA-N 456.970 4.577 30 40 JJEB CCN1CCN(Cc2c(O)cc(C)c3c2O/C(=C\c2cc4cc(Br)ccc4o2)C3=O)CC1 22935605 ZPTTZVDFQSGWPS-XKZIYDEJSA-N 497.389 4.963 30 40 JJEB N#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1Cl 59136061 WUJXBTSEEMEOSW-YRNVUSSQSA-N 450.278 4.706 30 40 JJEB CCCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(CC)cc2)n(C)c1=O 96019538 GGJSTVUOEOLCSD-IBGZPJMESA-N 451.615 4.607 30 40 JJEB C#CCn1c(C)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c2ccccc21 104384606 FVDBVPYQJSWOTQ-XAOGQPDYSA-N 469.544 4.809 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 408779440 WVXZUMHCOCIWEF-LFVJCYFKSA-N 496.519 4.667 30 40 JJEB O=C(O)c1ccc(/N=C/c2cc(Br)c(I)o2)cc1Cl 408952802 MYICPTMBZGYVAK-FZSIALSZSA-N 454.445 4.749 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 409086064 YDPNKVOAZNDWIR-IWHIMZIYSA-N 497.378 4.968 30 40 JJEB C/C=C1/C[N@@+]2(CC(=O)c3ccc(OC)c(OC)c3)CC[C@@]34C(=Nc5c(O)cccc53)/C(=C/O)[C@H]1C[C@@H]42 524730587 OGJVDDKSNFNIPQ-LAQLKOOTSA-O 487.576 4.627 30 40 JJEB biogenic COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccccc3OC)CC(=O)O4)C2=O)c(OC)c1 1081802712 RDUSPIGHNWGDBR-AOOMUMSASA-N 458.466 4.770 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC#N)c(OCC)c1 1531236204 RMWDFYGBHWBHHF-CVKSISIWSA-N 483.366 4.685 30 40 JJEB COc1ccc(-c2cc(-c3ccc(C)c(C)c3)nc(SCC(=O)N3CCOCC3)c2C#N)cc1 630364 UBJBNAKKVBKDFE-UHFFFAOYSA-N 473.598 4.864 30 40 JJEB C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)cc1 1829099 ICUHLNRWLRHCAW-ATVHPVEESA-N 475.389 4.560 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(O)c(OC)c1 3640064 YEKKTEVJEIBCAV-NSYGIPOTSA-N 497.975 4.605 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1 8894832 PRIJTLPRUBXILZ-OAQYLSRUSA-N 450.878 4.984 30 40 JJEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 9356558 MUIFVJZPVRNXJT-VWLOTQADSA-N 488.540 4.665 30 40 JJEB Cc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O 9464469 RPUFKMQVPCDXQW-UHFFFAOYSA-N 454.555 4.733 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nncn2-c2cccc(Cl)c2)n(Cc2ccccc2)c1C 9478164 MPFWJLQEWNWRJD-UHFFFAOYSA-N 476.993 4.990 30 40 JJEB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1OC 9846307 WFIMMYKNCVEDMD-HZVWYJMBSA-N 489.597 4.907 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Cl)c2)[C@H]1c1ccc(OC)cc1 20231413 CLOFVFFLZBVJMM-HSZRJFAPSA-N 486.996 4.667 30 40 JJEB Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N/NC(N)=S)c3C)sc3c2CCCC3)cc1 59303398 QSAHQBSYCXJEJS-LGJNPRDNSA-N 465.648 4.762 30 40 JJEB Ic1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1 59462510 VZAXDWPAWJMXTI-HZHRSRAPSA-N 499.360 4.656 30 40 JJEB CC(=O)Nc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C2=O)cc1 100822289 YNOFALNVLNGYRK-SLMZUGIISA-N 479.945 4.669 30 40 JJEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CC(=O)O)C(=O)O)C2=O)cc1OC 101014598 ABAUQUYZYMZINL-YZYPPFLQSA-N 495.619 4.564 30 40 JJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1 102805533 GGMNCJLOKPFUKW-HVESIFNPSA-N 455.333 4.840 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102931660 TXNSAHONBXXIOV-YDJIHCHBSA-N 479.514 4.693 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(OC)cc1OC 408848545 XDDGEACQNCIWBD-HXUWFJFHSA-N 484.346 4.598 30 40 JJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4)cc3)S2)cc1 408951327 IRWOXFYWNYULPW-XQNSMLJCSA-N 473.554 4.994 30 40 JJEB COc1cc(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OC(C)=O 409283941 JZWPXVBDQREXHH-UHFFFAOYSA-N 492.757 4.752 30 40 JJEB CCOC(=O)CN1C(=O)/C(=C2/S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c2ccccc21 409388912 NXQKOGKRPPNSSM-AITWQRRZSA-N 489.597 4.903 30 40 JJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(I)cc1 2055270 UJZMGCCBRGDRMM-HXUWFJFHSA-N 479.358 4.993 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1ccc(C(C)C)cc1 9236593 BOSPKJKMNILGHC-NPJIAGGLSA-N 464.606 4.972 30 40 JJEB CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 9374030 ZXAGDKDKVOAOGN-AFMDSPMNSA-N 492.616 4.575 30 40 JJEB O=C(/C(=C(\S)Nc1ccccc1F)[n+]1ccc(CCCO)cc1)c1ccc(Br)s1 9539715 PZFJLPQXLLYUBA-UHFFFAOYSA-O 494.431 4.913 30 40 JJEB Ic1ccc(/C=N/n2c(SCc3ccccc3)nnc2-c2ccncc2)o1 13940475 OFESZNHDDZGSAM-WSDLNYQXSA-N 487.326 4.712 30 40 JJEB O=C(NC1CCCCC1)c1c(/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)sc2c1CCCC2 16383251 CVQCEVFGMAURLQ-FMCGGJTJSA-N 472.523 4.962 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccccn2)cc1 18145495 CYDQUXJICSKUCQ-HXUWFJFHSA-N 465.303 4.636 30 40 JJEB C=CCOc1c(Br)cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1OC 33409192 MYVFEUVFOVAENH-UHFFFAOYSA-N 461.425 4.516 30 40 JJEB Cc1cc(C)cc(OCC(=O)N2N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@@]2(O)C(C)(C)C)c1 408958227 XYBJFYAQQIMXLA-QGZVFWFLSA-N 472.401 4.838 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccc4ccccc4c3)N(C)C2=O)ccc1O[C@H](C)C(=O)O 409014735 YHZKKWMAPNDHRR-PSPPUQCESA-N 462.527 4.934 30 40 JJEB O=C1CCCC2=C1C(c1ccccc1OS(=O)(=O)c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 409072285 BNOUJXDMYIIRLI-UHFFFAOYSA-N 483.973 4.809 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCc2ccccc2Cl)C1=O 409087296 YGCQVDPHWSPHEW-UYRXBGFRSA-N 471.962 4.877 30 40 JJEB CCOC(=O)COc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1 409284552 TZFWVWPXHHQNME-UHFFFAOYSA-N 497.507 4.642 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 409405471 HGGKAFIUMLXDGC-MFRYECHYSA-N 486.311 4.622 30 40 JJEB Oc1c(Cl)cc(Cl)c(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1Cl 8872285 IBOPFZGJACQAQZ-WYMPLXKRSA-N 484.819 4.964 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 20066043 DRVYESOYILYBCB-OAQYLSRUSA-N 471.395 4.678 30 40 JJEB Cc1cc(C)cc(N(CC(=O)Nc2sc3c(c2C#N)CCCC3)S(=O)(=O)c2ccccc2)c1 22278999 YUJUDVRGFPASHZ-UHFFFAOYSA-N 479.627 4.949 30 40 JJEB CC(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)C=C(/C=C/c2sccc2C)CC3(C)C)CC1 35414134 PVXYTRQGNKFFJH-AATRIKPKSA-N 494.686 4.870 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1C 102436199 AVLGZWVQFMFWHX-SBXHHDGASA-N 457.530 4.586 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)o1 102882342 KEEFRFKZKYBRGY-LFVOPCPISA-N 479.445 4.871 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccc(C(=O)O)cc1 145534828 QROHVKOXKGXMOA-XMMPIXPASA-N 481.504 4.705 30 40 JJEB C=CCOC(=O)/C=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1 226334800 GXSYVHUWWQBFRX-UXBLZVDNSA-N 465.243 4.521 30 40 JJEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1OCC#N 409274247 CHKNAKRFLBMMHW-UHFFFAOYSA-N 480.480 4.611 30 40 JJEB Cc1ccc(C(=O)O)cc1-n1c(C)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1C 409285598 WFWJEZOOOJHNAS-UHFFFAOYSA-N 493.361 4.764 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409346498 OPTHWGOKQSTGDH-INIZCTEOSA-N 469.998 4.648 30 40 JJEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(Br)cc1C 2347706 YZQOQKYZPWXSEG-UHFFFAOYSA-N 463.426 4.918 30 40 JJEB N#Cc1c(NS(=O)(=O)c2ccc(Cl)cc2)n(Cc2ccco2)c2nc3ccccc3nc12 9291817 GCFQJXASDUAIOW-UHFFFAOYSA-N 463.906 4.552 30 40 JJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])cc1 12623240 OZCPQNWCXMYZCW-MFKUBSTISA-N 472.530 4.777 30 40 JJEB COc1cc([N+](=O)[O-])ccc1/N=C/c1c(O)c(OC)cc(Br)c1Br 16195914 MNLMXQHXDYNGIA-CNHKJKLMSA-N 460.078 4.593 30 40 JJEB Cc1c(C#N)c(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)n(Cc2ccco2)c1C 20079951 MONPFKZWAXQYEW-UHFFFAOYSA-N 463.509 4.751 30 40 JJEB COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)cc1 20248710 ZGDFFAFOMJIZJY-MHZLTWQESA-N 457.530 4.585 30 40 JJEB COc1ccc2c(c1OC)C(=O)O[C@@H]2C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 35005612 CISAKAXFWOLGBK-MSPRMREJSA-N 492.444 4.638 30 40 JJEB CCNC(=S)N/N=C/c1cc(OC)c(OCc2ccccc2Cl)cc1Br 35332381 HDFXSXRZZSMFBW-LSHDLFTRSA-N 456.793 4.508 30 40 JJEB C/C(=N\Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)c1ccc2c3c(cccc13)CC2 59417931 KILWVFMFRRWTBK-KCSSXMTESA-N 465.561 4.540 30 40 JJEB O=C1C(=O)N(c2ccc(Br)cn2)[C@@H](c2ccccc2F)/C1=C(/O)c1ccc([N+](=O)[O-])cc1 101057212 FAZKHIJOJWMCCI-HQMFNGAOSA-N 498.264 4.518 30 40 JJEB CCOC(=O)c1sc(N/C=C2/C(=O)N(c3ccc(Br)cc3)N=C2C)c(C#N)c1C 101114208 UWEIXJRPQZTWPD-MHWRWJLKSA-N 473.352 4.586 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Br)c2)cc1 102864129 QDJLQVGMFUXBLB-GROYHEBESA-N 455.333 4.840 30 40 JJEB CCCCn1/c(=N\C(=O)c2ccc(C(C)(C)C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102919214 BXARDFDTTVHEQX-QLTSDVKISA-N 467.573 4.668 30 40 JJEB COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 102933487 IUSSQSBXCJASLP-MRJHHRETSA-N 492.509 4.541 30 40 JJEB CCN1C(=O)/C(=C/Nc2ccccc2)S/C1=N\Nc1ncc(CC(=O)Nc2ccccc2C)s1 103942402 ORHBTWLKIAHHFT-CKRDVEGKSA-N 492.630 4.864 30 40 JJEB C#CCOc1ccc2ccccc2c1C([C@@H]1C(=O)CC(C)(C)C[C@@H]1O)[C@@H]1C(=O)CC(C)(C)C[C@@H]1O 408813109 FESZAQJOVAIUOY-LQMNMMRTSA-N 476.613 4.668 30 40 JJEB CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(Br)c2O)S/C1=N/c1ccc(F)cc1 409228398 YJSIOWQGPJUCSS-FNGWJHHRSA-N 466.288 4.826 30 40 JJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1Cl 409352478 VZMHPTOXNYEELS-UHFFFAOYSA-N 494.891 4.524 30 40 JJEB C[C@@H](Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br)C(=O)O 409404206 OPQFLCXMLISVJI-OAHLLOKOSA-N 492.329 4.560 30 40 JJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)OC 409407112 ZYFKRQNGKCOILH-UHFFFAOYSA-N 491.931 4.550 30 40 JJEB C=CCOc1c(Cl)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC 2076153 YBHJGFGTQSTWBQ-FQEVSTJZSA-N 451.906 4.655 30 40 JJEB N#Cc1ccc(Cn2cc(/C=C3\C(=O)N(Cc4ccco4)C(=O)N=C3O)c3ccccc32)cc1 2313765 XTSQDXSCLAMHCQ-UUYOSTAYSA-N 450.454 4.657 30 40 JJEB CC(=O)n1c(SCC(=O)c2ccc(Br)cc2)c(C#N)c(-c2cccs2)cc1=O 2361978 ABJDDNVQJWNEDS-UHFFFAOYSA-N 473.373 4.846 30 40 JJEB CCOc1cccc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1 4767560 SOENZDAZVKEGQM-LAMXGVLKSA-N 495.616 4.964 30 40 JJEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 8739602 JTYXQPPRETTWAU-XOFWUJAUSA-N 463.534 4.995 30 40 JJEB N#Cc1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)sc2c1CCC2 9711995 FZRXKATWPFLLEP-UHFFFAOYSA-N 460.588 4.914 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1C 9993897 ZUUYZHJDYPYHLM-VWLOTQADSA-N 472.541 4.966 30 40 JJEB Cc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccccc3C)C(=O)N2C2CCCCC2)cc1 16662867 UCKINWFHQPBMSA-GOTSBPSXSA-N 499.658 4.654 30 40 JJEB N#C[C@@H]1C(=O)N=C(Nc2ccc(Oc3ccccc3)cc2)NC12CCN(Cc1ccccc1)CC2 20673367 CYGOILOMMZEDJO-RUZDIDTESA-N 465.557 4.551 30 40 JJEB N#C[C@H]1C(=O)N=C(Nc2ccc(Oc3ccccc3)cc2)NC12CCN(Cc1ccccc1)CC2 20673370 CYGOILOMMZEDJO-VWLOTQADSA-N 465.557 4.551 30 40 JJEB C=CCn1c(SCC(=O)N(CC)Cc2ccc(Br)s2)nnc1-c1ccoc1C 23262768 CREZFDOKWPCPOQ-UHFFFAOYSA-N 481.441 4.997 30 40 JJEB CCCCCCCCn1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc21 100896400 CABBRSJAAABBOK-UHFFFAOYSA-N 499.036 4.975 30 40 JJEB CCCN1C(=O)[C@@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1cc(C)cc(C)c1 105757468 BFRJDMBKAJMJQD-JOWZZTKRSA-N 455.580 4.691 30 40 JJEB C=CCc1cc(/C=C2\NC(=S)N(CCC)C2=O)cc(OCC)c1OCc1ccccc1C#N 409076674 BOWFVRSGSHZORI-HMAPJEAMSA-N 461.587 4.732 30 40 JJEB O=C(O)c1cc(/N=C\c2cc(Br)cc(I)c2O)ccc1Cl 409099688 SANVQTPMGPPNCV-FXBPXSCXSA-N 480.483 4.862 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(C(C)=O)c2ccccc12 409310996 DBMAYQIPEQSSBE-UHFFFAOYSA-N 451.324 4.609 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC#N 409312924 OKEHHOJRJDQBTO-UHFFFAOYSA-N 489.757 4.558 30 40 JJEB C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)OCC)cc3)N(C)C2=O)cc1Cl 2167675 YYBICDODWLBJKS-QJYUKRAPSA-N 454.935 4.763 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C3SC=C(c4ccc(OC)cc4)N3CC2)cc1 3265385 JQJUIBDPCREWRX-UHFFFAOYSA-N 470.616 4.571 30 40 JJEB COc1ccc(-c2oc(NC(=O)COC(=O)c3cccnc3)c(C#N)c2-c2ccc(OC)cc2)cc1 3306518 RCBLBUVZYVBBIO-UHFFFAOYSA-N 483.480 4.693 30 40 JJEB COc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)c1 6280974 FEGLSYAYNQOKHR-NIYFSFCBSA-N 469.541 4.992 30 40 JJEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cccc(Br)c1 8838001 LWNUQXNZJDRDSG-JBCNATCCSA-N 483.362 4.569 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 9232925 JKOBUOXPMMFOBM-NPJIAGGLSA-N 480.605 4.556 30 40 JJEB C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1 10693681 AZEXGAYMWUNWLK-UHFFFAOYSA-N 483.417 4.739 30 40 JJEB CC(=O)/C(=C(/C)O)[C@@H]1c2cc(Br)ccc2O[C@H](C(Cl)(Cl)Cl)[C@H]1[N+](=O)[O-] 12362087 PDOMCSKRLYLTKS-HAAZFRHNSA-N 473.534 4.730 30 40 JJEB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1 12786828 ROAGGXIKBUOYOA-UHFFFAOYSA-N 480.616 4.898 30 40 JJEB O=C(O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(F)c3)S2)cc1 13686793 XMVXSHHHHLEJMB-SFYCHCKNSA-N 477.517 4.684 30 40 JJEB CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 27022164 NGHUHZDSXBBESQ-SFHVURJKSA-N 451.573 4.914 30 40 JJEB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1cccc2ccccc12 100914896 GXIZBLKOFGGQGM-HVCNVCAESA-N 480.520 4.837 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)c1 101313883 UEGQSIXLDDPADS-ONQGDUAMSA-N 497.547 4.687 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 102499138 WWJIPBRBWPWFMN-IUKMQXEJSA-N 488.540 4.510 30 40 JJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 102869771 VRIXIOZNYZDTDX-MRJHHRETSA-N 477.388 4.764 30 40 JJEB C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 197695520 APBZZMZQNKVNQN-OGRZUZBBSA-N 482.630 4.945 30 40 JJEB COc1cc(/C=N/c2cc(C)nn2-c2ccccc2)c#cc1OS(=O)(=O)c1ccc(C)cc1 408958594 ZIJNHLQMBRTHEG-YZSQISJMSA-N 459.527 4.616 30 40 JJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCC(=O)O)cc2)cc1C(C)C 409299984 SYYYVLYNBNOTLT-UHFFFAOYSA-N 485.540 4.850 30 40 JJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(I)cc1 409302550 GJVNGMCXDZVSJW-UHFFFAOYSA-N 496.146 4.769 30 40 JJEB CCOc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 1531188348 MAKMSEHERWVMTC-CFRMEGHHSA-N 458.356 4.746 30 40 JJEB C=CCSc1nnc2c(n1)O[C@H](c1cn(C(C)=O)c3ccccc13)N(C(C)=O)c1ccccc1-2 2113582 ISBPEMXQSVAJBQ-XMMPIXPASA-N 471.542 4.876 30 40 JJEB COc1ccccc1/C=N/n1c(N)c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc21 2381198 SRDFRLBVQKCBOZ-CCVNUDIWSA-N 470.920 4.963 30 40 JJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 2626149 ACWXGSBCPALDMV-UHFFFAOYSA-N 460.950 4.644 30 40 JJEB CCN(CC)c1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 4761189 XRDBPSYUBHRSQJ-WSNNEZGNSA-N 494.632 4.632 30 40 JJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ncc(Cc2ccc(F)cc2)s1 11990929 NWRSZJQCILQTES-UHFFFAOYSA-N 479.606 4.972 30 40 JJEB C=CCn1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nc2sc3c(c2c1=O)CCCC3 12621112 WIYCFTXHFDPHPS-UHFFFAOYSA-N 481.430 4.955 30 40 JJEB CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1 13146818 CCPNBNPNOBGXFV-VVWGVVMKSA-N 485.656 4.673 30 40 JJEB CCOC(=O)c1sc(NC(=O)CSc2nc3cc4c(cc3cc2CC)OCO4)c(C#N)c1C 13503615 JZUAADAZHVJZCT-UHFFFAOYSA-N 483.571 4.675 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 20264007 NRXLSKGEKHLETB-JOCHJYFZSA-N 470.997 4.786 30 40 JJEB O=C1CCCC2=C1[C@@H](c1ccccc1[N+](=O)[O-])c1c(nc(SCc3ccccc3)[nH]c1=O)N2 44973764 KQAZCPZIECZLJX-LJQANCHMSA-N 460.515 4.535 30 40 JJEB CC1(C)CC(=O)C(C(NC(=O)c2ccncc2)(C(F)(F)F)C(F)(F)F)=C(NCc2ccco2)C1 100147230 YZUFJLIPDRJGPX-UHFFFAOYSA-N 489.416 4.701 30 40 JJEB Cn1c(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)nc2ccccc21 102055136 IVPKNLASMIHFQI-SNVBAGLBSA-N 459.215 4.547 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccs1 102496467 CBIFXMDVFCYLJG-ZHHPLPSFSA-N 470.635 4.855 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)C)cc1 102545352 BZGVTRNEDBCDHP-CZNAVJSXSA-N 492.616 4.735 30 40 JJEB CCOC(=O)c1[nH]c2ccc(OC)cc2c1/C=N/N1CC(O)=C(c2nc3ccccc3s2)C1=N 102724284 UUIYRGQTGHUGAJ-FVWOVNQCSA-N 475.530 4.559 30 40 JJEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(OC)c1 408596248 QPSXDLFUVOULDN-UHFFFAOYSA-N 460.559 4.936 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccccc2OCC)C1=O 409052663 VGULGLRHHWIUHA-AQTBWJFISA-N 457.935 4.600 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(C)n(-c3ccc(C)cc3)c2C)S1 409083286 NXTYSMORKLKIHD-ZHZULCJRSA-N 452.576 4.750 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c[nH]c2ccc(Br)cc12 409283868 SHNYSAAIGDCASG-UHFFFAOYSA-N 460.129 4.593 30 40 JJEB COc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCc1ccc2c(c1)OCO2 409337353 UDULKIOFNMKQEL-ZFWZHRFSSA-N 466.540 4.877 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 409364142 WDWSYPIIKKRJKQ-UHFFFAOYSA-N 471.586 4.587 30 40 JJEB COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cc(C)ccc3C)c3nc4ccccc4nc32)c1 8871187 SNPXKGJVTNDTOZ-RWPZCVJISA-N 485.569 4.507 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2cc(F)cc(F)c2)cc1 9189971 NQGMUMBFFCSXPK-MPBGBICISA-N 476.405 4.999 30 40 JJEB N#Cc1ccccc1COc1ccc(Br)cc1/C=N/Nc1ncccc1[N+](=O)[O-] 9763836 KNATYTUYOMNLIP-WYMPLXKRSA-N 452.268 4.649 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@H]1c1ccc(OCc2ccccc2)cc1 26532770 NZHPGVIWBPIYSL-RUZDIDTESA-N 475.516 4.938 30 40 JJEB CCCOc1c(OC)cccc1[C@H]1Nc2ccccc2NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 35913031 YOEYAEOKPLRTHV-LDLFBNOTSA-N 450.535 4.715 30 40 JJEB O=C1c2cccc3cccc(c23)C(=O)N1/N=C/c1cc(Br)cc(Br)c1O 59503000 WIQYSFRLFWDPAU-LSFURLLWSA-N 474.108 4.701 30 40 JJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCOC)ccc1O 102433019 SLAZTYNQOKKFSG-IUKMQXEJSA-N 497.588 4.592 30 40 JJEB O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1 102642683 FGOZJTXOJRXJDF-BCTIHFFESA-N 476.754 4.703 30 40 JJEB Cc1cc(S(=O)(=O)/N=C2/C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)ccc1Cl 102920837 WICYQRJPDINZCA-MEFGMAGPSA-N 480.929 4.717 30 40 JJEB CCN(CC)S(=O)(=O)c1cc(C(=O)N2/C(=N/Cc3ccccc3)SCC2(C)C)ccc1Cl 103026500 HDJMSQSFEQBHRN-LVWGJNHUSA-N 494.082 4.894 30 40 JJEB O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1N1CCC(CCCC2CCN([C@@H]3/C(=N/O)[C@H]4CC[C@H]3C4)CC2)CC1 257345353 PWOVOQUQSFSBBG-GPQJEMKBSA-N 456.675 4.838 30 40 JJEB C#CCOc1c(/C=C2\S[C](Nc3cc(C)ccc3OC)NC2=O)cc(Br)cc1OC 408810199 KCWWLWCCSTVRNZ-UHFFFAOYSA-N 488.383 4.550 30 40 JJEB COc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)ccc1OCC(=O)O 408987596 QOMHWGVMQOYBKH-RWPZCVJISA-N 478.570 4.780 30 40 JJEB CCOc1cc2c(cc1C=Nn1c(-c3cc4c(OC)cccc4o3)nc3ccccc3c1=O)OCO2 409287070 SCMVDEAGKRMZRL-UHFFFAOYSA-N 483.480 4.828 30 40 JJEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1OCC(=O)O 409287796 ZJPHKVOZOCHZGW-UHFFFAOYSA-N 483.480 4.554 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1C 409354853 BPCSCBWBDXANJN-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C(C)C(=O)[C@]3(O)C[C@H](C)[C@@H](OC(=O)c4ccccc4)[C@@H]3C=C1C)C2(C)C 958322893 WTURHHSEHGCTBS-FGUYJTJFSA-N 480.601 4.668 30 40 JJEB biogenic,in-vitro CC(C)[C@H](C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccc(Cl)cc1 2626740 ZMISSOZNSYZYET-QFIPXVFZSA-N 462.015 4.969 30 40 JJEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccc2c(c1)C(=O)c1ccccc1C2=O 9113014 XFVQGLHJRWGYMJ-WMMMYUQOSA-N 491.532 4.776 30 40 JJEB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 9640194 NRHSOURVAGJXIV-HXUWFJFHSA-N 480.615 4.887 30 40 JJEB Cc1ccc(-n2c(S[C@@H](C)C(=O)NC3(C#N)CCCCC3)nc3ccccc3c2=O)cc1C 10410447 XDYGREZLGFGZRX-IBGZPJMESA-N 460.603 4.826 30 40 JJEB CC(=O)C1=C(C)N(C2CCCC2)C(=O)[C@@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F 12402657 GFYKNXQGMIPILJ-HSZRJFAPSA-N 450.501 4.663 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cc(C)n(-c3ccc(C)cc3)c2C)c([N+](=O)[O-])c1 12561853 OWVSFYQQOPEGPA-PCLIKHOPSA-N 483.594 4.787 30 40 JJEB C=CCNc1nnc(SCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)Cc2cccs2)s1 12865918 QSEKOCRFWZYBLT-INIZCTEOSA-N 474.677 4.958 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 13571311 NICSPSSDMLAASA-HSZRJFAPSA-N 460.486 4.648 30 40 JJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(Br)c(Br)c1OC 13914893 IPMIESVXTNILDM-QGMBQPNBSA-N 459.094 4.583 30 40 JJEB Cc1ccc(NC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1Br 19852359 GDVFCWQQJGSRIS-UHFFFAOYSA-N 484.404 4.937 30 40 JJEB Cc1cc(O)c(CN2CCOCC2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 20650720 YXULNXMYOHFPSJ-JAIQZWGSSA-N 470.319 4.658 30 40 JJEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(F)cc1 101101292 OHJGTPPZJWZUFE-YDJIHCHBSA-N 467.294 4.605 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 101313275 RWDCZUUIMVDBLQ-JBCNATCCSA-N 495.329 4.937 30 40 JJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1 102860340 GEJQPRPMNKQLLZ-UUALVTFQSA-N 484.596 4.866 30 40 JJEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 142841733 AWDYLOGYWCRSPS-RBRLEXCSSA-N 476.601 4.884 30 40 JJEB CCc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702730 PTVORPUTBVPFNO-JOCHJYFZSA-N 452.507 4.551 30 40 JJEB O=C(NCc1ccco1)c1c(/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCC2 409078516 ICXRNWBREMSEPQ-JFLMPSFJSA-N 494.573 4.645 30 40 JJEB COc1cc(N2CCCC2)c(OC)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409278340 DAMVEOZGDMZKPY-UHFFFAOYSA-N 460.578 4.944 30 40 JJEB COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I 409402331 HHOYCJIUTBXJET-UHFFFAOYSA-N 481.293 4.559 30 40 JJEB OC(COCCC(F)(C(F)(F)F)C(F)(F)F)COCCC(F)(C(F)(F)F)C(F)(F)F 1083808053 YBKJEBNVSSFEQH-UHFFFAOYSA-N 484.224 4.827 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(Br)cc1OC 824759 GKOHMXPVUVCXIR-HXUWFJFHSA-N 478.383 4.633 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 863385 WCYGVCMXEOAWEC-AVRWGWEMSA-N 492.528 4.537 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 8384228 BSJFBYOIYNRPSA-QHCPKHFHSA-N 495.601 4.801 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(C)cc2)nc1C 8743929 GPNBRRHXJWFCIH-FQEVSTJZSA-N 492.553 4.728 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCCOc3cccc(OC)c3)c(OCC)c2)SC1=S 8984808 UZIHYMHJXWZIQY-JCMHNJIXSA-N 471.600 4.939 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(F)cc3)ccc2O1 9311931 ZYMDKEKLBJQZDW-NSYGIPOTSA-N 457.501 4.970 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1Cl 9390489 YUDPDFZVMKUJGZ-UHFFFAOYSA-N 484.961 4.745 30 40 JJEB Cc1c(C#N)c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)n(Cc2ccco2)c1C 9463986 SSAIIPSLZKQCIW-UHFFFAOYSA-N 481.723 4.769 30 40 JJEB CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 9850071 BRXZCSNRJXCDTC-GFDWPABASA-N 468.362 4.688 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)cc2)cc1OC 16737072 AACYEBPGWFYKGP-NRFANRHFSA-N 453.878 4.729 30 40 JJEB C[C@H]1CCCN(Cc2c(O)ccc3c2O/C(=C\c2cc(Br)cc4c2OCOC4)C3=O)C1 20647987 NFHBZUFCQQQRSL-DGKJUAPTSA-N 486.362 4.869 30 40 JJEB COc1ccc(NS(=O)(=O)c2cccc(C(=O)/C=C3/N(C)c4ccccc4C3(C)C)c2)cc1 33788922 YILFQKQASQFNAI-KOEQRZSOSA-N 462.571 4.990 30 40 JJEB CCOc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc(Br)c1OC 59474907 FMXXLIGQYNOGME-RPPGKUMJSA-N 479.330 4.738 30 40 JJEB C[C@H](C/N=C(\O)C(F)(F)C(F)(F)C(F)(F)Cl)NC(=O)C(F)(F)C(F)(F)C(F)(F)Cl 97945210 KPCURNXTRLYLEC-GSVOUGTGSA-N 499.079 4.652 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1 253579748 ZZVKKXJKCREMIM-FLOOQVIOSA-N 464.949 4.849 30 40 JJEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1O 409068608 SBSGRCJEAZYENK-ODCIPOBUSA-N 495.195 4.769 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc(OC)c1OC 409179311 QOFIVHHNFYGHEU-BKUYFWCQSA-N 466.559 4.724 30 40 JJEB COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(OC)c1 409277145 ZQYWEQPEOCALHK-UHFFFAOYSA-N 453.420 4.982 30 40 JJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3[C@H](CC(=O)O)c3cccnc3)C1=O)cn2C 1081802714 UBDMYKCKWIFGRE-IALIPVNLSA-N 470.481 4.510 30 40 JJEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@@H](C(C)=O)[C@H]1c1cccc(F)c1 6074069 AXNLABOGSQCXJJ-RJGXRXQPSA-N 460.343 4.987 30 40 JJEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(C)=O)cc3)C(=O)N2Cc2ccco2)cc1 9373102 OJUSCHUUPWZCAQ-YMVPSHTBSA-N 477.542 4.651 30 40 JJEB COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)cc1 14605502 XDJCLDINYHEBLT-MHZLTWQESA-N 461.606 4.764 30 40 JJEB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)cc2)C1 17246169 XUOHMOJQNJOAFK-ZACQAIPSSA-N 471.648 4.663 30 40 JJEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(Cl)c3)oc12 20219197 TVMOEFXDZYHKJH-OAQYLSRUSA-N 468.937 4.625 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20229434 CKFRTAZYGBJNEP-DEOSSOPVSA-N 450.579 4.786 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OCC 20263651 OPQBKMWUMMSEDZ-RUZDIDTESA-N 498.595 4.933 30 40 JJEB C=CCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)cc3)o2)[C@H]2CCS(=O)(=O)C2)cc1 27662908 HZUYUAZIYYUHGK-NRFANRHFSA-N 485.989 4.994 30 40 JJEB CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 32504392 FDBPJRXLRTZVTL-WNJSPFFUSA-N 458.605 4.517 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)cc(Br)c1O 96298926 JFUAWOAFNCIZKF-MRXNPFEDSA-N 499.199 4.694 30 40 JJEB CCCCCCCCCn1c(N/N=C(\CCC)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 97968819 QOMOICOIXRDUEX-VFCFBJKWSA-N 452.603 4.790 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1 102874170 BXPDRHIIVUFPDK-XCSSDTEYSA-N 484.552 4.816 30 40 JJEB CCNC(=S)N/N=C/c1cc(Br)c(OCc2cccc(C)c2)c(Br)c1 107679302 KCCUBAGYNQJXEE-LSHDLFTRSA-N 485.245 4.917 30 40 JJEB C=C(C[C@H](O)[C@H](C)C(=O)CC[C@@H]1C2=C(CC[C@]1(C)O)[C@]1(C)CC[C@H](O)[C@H](C(=O)O)[C@@H]1CC2)C(C)C 252514477 COTTWHFDYUNZOT-JCXQCAKPSA-N 490.681 4.664 30 40 JJEB biogenic,in-vitro O=C1c2ccccc2C(=O)N1/N=C/c1ccc(OCc2ccc(I)cc2)cc1 409001682 QHMCDNBYIHKXLG-ZMOGYAJESA-N 482.277 4.500 30 40 JJEB Cc1ccc(COc2ccc(/C=N/Nc3ncccc3[N+](=O)[O-])cc2I)cc1 409068866 JRMVPNHWKVIXQE-FSJBWODESA-N 488.285 4.928 30 40 JJEB C=CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OCC 409221937 VWUSNJJXSOIAPS-XDHOZWIPSA-N 471.351 4.814 30 40 JJEB C[C@@H](Oc1ccccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O)C(=O)O 409276381 QIYAWFIOYYIWPF-MRXNPFEDSA-N 453.454 4.544 30 40 JJEB O=C(O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br 409290186 RFFIPBUANNJNGN-UHFFFAOYSA-N 484.350 4.552 30 40 JJEB COC(=O)COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1 409291703 QTSQZUIICUFPQU-UHFFFAOYSA-N 487.899 4.897 30 40 JJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 676346 BBVCQFIRASYXHP-HSZRJFAPSA-N 461.518 4.846 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OC)c(OC)c1 882680 NWTFALQNVRBRBM-IBGZPJMESA-N 484.346 4.598 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2ccc(C)cc2)c1 1413325 ZISMDIQJNZDXCO-SANMLTNESA-N 487.552 4.842 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccccc1OC 2443744 FAMDUGRYLGCWQP-UHFFFAOYSA-N 459.369 4.633 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(CC)CC)c1 9043222 CGGSTHOMYGJOBI-ZHHPLPSFSA-N 470.997 4.892 30 40 JJEB C[C@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)NC1(C#N)CCCCC1 9176188 JFZLIZJSJKDNDN-INIZCTEOSA-N 466.994 4.862 30 40 JJEB Cc1ccsc1/C=C/C1=Cc2c(sc(NC(=O)CN3CCC(C(N)=O)CC3)c2C#N)C(C)(C)C1 9219018 RMTFQTWLFHRINL-SNAWJCMRSA-N 494.686 4.904 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Br)cc2)cc1 9272879 JPTUOLUZNVMCJW-HXUWFJFHSA-N 468.303 4.829 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1coc2ccc(Cl)cc2c1=O 9762856 NCEFKNDXPJLFPE-IPLWYIACSA-N 464.905 4.677 30 40 JJEB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 12140077 CTIBQJNASBXXFC-MRXNPFEDSA-N 457.621 4.704 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3cccs3)c2c1 15920383 TWXHYJNBBJYQAI-VWLOTQADSA-N 472.566 4.988 30 40 JJEB COc1cc(/C=C/C(=O)c2ccc3ccccc3c2)cc(Br)c1OCC(=O)N(C)C 16406930 DOIKQVQRXXTEBC-DHZHZOJOSA-N 468.347 4.974 30 40 JJEB N#Cc1c(N2C(=O)C[C@@H](Sc3ccc(N)cc3)C2=O)sc2c1CC[C@@H](c1ccccc1)C2 22868849 GFQDEZXFVGTVAX-OPAMFIHVSA-N 459.596 4.899 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc(O)c2)cc1OC 35147201 OLJBWIBCVQGCOM-VWLOTQADSA-N 473.525 4.539 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1 101287192 JBSVJHHMXSFJRB-JBCNATCCSA-N 495.329 4.937 30 40 JJEB COc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 102510873 MQXVEOQTLOVZBZ-HOGKFDNTSA-N 472.522 4.940 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 102511953 OGELGEFVKOHVOX-SBXHHDGASA-N 450.579 4.629 30 40 JJEB COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1S/C(=N\c2ccc(F)cc2)N(C2CCCC2)C1=O 105757613 KSQHRUOTZMJECO-ZPKJPUMHSA-N 486.525 4.645 30 40 JJEB N#CC1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cc(Cl)ccc4Cl)C3)cc2)CC1 222544995 GCEMMBIMAILGIW-HNNXBMFYSA-N 478.401 4.588 30 40 JJEB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(Br)cc1OCC#N 408816254 KZTXCHYUOHKCNP-WQRHYEAKSA-N 459.321 4.991 30 40 JJEB C#CCOc1c(/C=C2\SC(=Nc3ccc(C)c(C)c3)NC2=O)cc(Br)cc1OC 408818409 PQIDMISEUWITBU-ODLFYWEKSA-N 471.376 4.978 30 40 JJEB O=C1CCCC2=C1C(c1ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 409077771 GSIAWBOXZYEAKM-UHFFFAOYSA-N 475.457 4.996 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc(OCC)c1OC 409105399 IZWOMOOFPBJTCC-RVDMUPIBSA-N 475.328 4.796 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(O[C@H](C)C(=O)O)c3)cc12 409279819 JYGAUMYKKKCUCY-MRXNPFEDSA-N 483.480 4.552 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 3276419 WILZZKMGDFATNZ-UHFFFAOYSA-N 487.969 4.898 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 9066745 WLZYBZFBLFPJQA-NXLSWJSLSA-N 464.606 4.756 30 40 JJEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 9356559 MUIFVJZPVRNXJT-RUZDIDTESA-N 488.540 4.665 30 40 JJEB Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccccc3)cc2)c1 9356896 ODROJUFDGYNPHV-SANMLTNESA-N 470.569 4.714 30 40 JJEB COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4cc(OC)ccc4OC)CC3=O)Nc3onc(C)c32)cc1 9547394 BBRBKUGNNJYIHA-BXKMTCNYSA-N 474.513 4.745 30 40 JJEB CC1(C)[C@@H]2CC[C@@]1(C)/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S1)C2 10130823 XXWMHCISGMYXJS-CPNLHHLQSA-N 466.529 4.824 30 40 JJEB CCCCc1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(OCCC)c(OC)c3)NC2=O)cc1 11690592 DQROAZPJEOKLBO-OINMWHHXSA-N 453.608 4.991 30 40 JJEB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCCC4)cc2)C1 12140075 JBIADQFHKGYEMK-MRXNPFEDSA-N 457.621 4.562 30 40 JJEB C=CCn1c(SCC(=O)N[C@@H](C)c2cccc(Cl)c2)nnc1[C@@H]1COc2ccccc2O1 13113338 MCAAULNMUMAXLT-YWZLYKJASA-N 470.982 4.600 30 40 JJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 14133218 OXQMUESUSQJHSA-UHFFFAOYSA-N 463.588 4.897 30 40 JJEB O=C(/C=C/c1ccccc1I)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 15912121 AWBKPEBFSUZAFV-SDNWHVSQSA-N 495.382 4.752 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC 18200306 UMGMLZFEJAJYEK-IVZQSRNASA-N 470.451 4.730 30 40 JJEB COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O 19955301 AYECKASKOORBSA-RPPIVITFSA-N 495.597 4.546 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 20150140 QTAZGXTWEMDKQM-NRFANRHFSA-N 469.651 4.978 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccc(F)cc2)cc1 22564934 BPYZMIGGVFXQGX-VBKZILBWSA-N 458.415 4.860 30 40 JJEB COc1cccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 35828706 ULAUXFIDTWGAGN-AOUJKTHWSA-N 479.598 4.841 30 40 JJEB COc1cc(C(=O)OCCOc2ccc(/C=C\C(=O)c3ccccc3)cc2)cc(OC)c1OC 68591980 GSXBZRHRPGKPIK-KAMYIIQDSA-N 462.498 4.844 30 40 JJEB COCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OC)c(OC)c2)C2=C1CCCC2=O 408893746 CUSIZLFRBMVXBH-UHFFFAOYSA-N 490.394 4.526 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc(Br)cc2)c(Cl)c1 409362217 UIVVZCIWVSASNT-UHFFFAOYSA-N 484.737 4.979 30 40 JJEB C/C=C1/C[N@+]2(CC(=O)c3ccc4c(c3)OCCCO4)CC[C@@]34C(=Nc5c(O)cccc53)/C(=C/O)[C@H]1C[C@@H]42 524730535 MLTMTOKXDNFKBA-KFSLOMPXSA-O 499.587 4.771 30 40 JJEB biogenic C=CCn1c(SCC(=O)NCc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2215061 BEUSBFKFXTVDMY-UHFFFAOYSA-N 471.626 4.873 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(Cl)c1 4787633 OZYPKJLMFYRROA-JEWAVWJGSA-N 471.981 4.829 30 40 JJEB CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)c1C 9280878 WWGYTCTZBCFTRE-JOCHJYFZSA-N 493.947 4.635 30 40 JJEB O=C(C[C@H]1S/C(=N\c2ccccc2[N+](=O)[O-])N(CCc2ccccc2)C1=O)Nc1ccccc1F 9539404 CTTZBEFNMUBUIX-AOKXBXCXSA-N 492.532 4.937 30 40 JJEB CCN(CC)c1ccc(/N=C2/C=C(NC(=O)c3ccccc3)C(=O)C=C2NC(=O)c2ccccc2)cc1 16678510 PRKSZSQGWZSYLO-GDWJVWIDSA-N 492.579 4.816 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1cccc(F)c1 32579381 HQDZUFLDOFXZCV-UHFFFAOYSA-N 455.540 4.619 30 40 JJEB COc1ccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc32)cc1 32984507 PKVRZJIZJMZLNQ-UHFFFAOYSA-N 469.490 4.501 30 40 JJEB CCCCCCCCCCCCCCCCNc1nc(=O)n([C@@H]2O[C@@H](C)[C@@H](O)[C@@H]2O)cc1F 73417505 CYDFAUMGIFQYHF-AYEXWZOKSA-N 469.642 4.915 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 97969683 VOVIVTABCNVSQX-QHCPKHFHSA-N 495.963 4.612 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)o1 102535429 UPJDIOZMYJTJBH-LFVOPCPISA-N 479.445 4.871 30 40 JJEB COc1cccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)c1OS(=O)(=O)c1ccc(C)cc1 408890202 PPBVSPLRJMLMAM-JCMHNJIXSA-N 494.594 4.971 30 40 JJEB CCOc1cc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc(Cl)c1O 408898274 PRFKWXNKWPSNBN-UHFFFAOYSA-N 459.970 4.894 30 40 JJEB CCOc1cc(-c2nc3ccccn3c2/N=C/c2cc(OC)c(OC(C)=O)c(OC)c2)ccc1O 409333408 JNGWSGGBAHBYHH-JFLMPSFJSA-N 475.501 4.799 30 40 JJEB NC(=O)Cn1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)c2ccccc21 409387006 YOFFUPLUFYMGSB-RXVMHUJQSA-N 456.527 4.524 30 40 JJEB CCOc1c(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cccc1OC 1531329374 SQNTXSJDKANTCC-FIKYGGOLSA-N 458.356 4.962 30 40 JJEB C#C[C@@](C)(CC)NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccc(OC)c3)nc2c1Cl 1423082 UJHSWAJNVORCOT-FQEVSTJZSA-N 450.848 4.609 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 1438593 FAPRKYDWHIODIW-KSFYIVLOSA-N 452.532 4.889 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC 2777219 MASSHPCKZWRRCW-DEDYPNTBSA-N 484.961 4.734 30 40 JJEB COc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccccc1C#N 8396576 PXTIJKRKVKIDNO-HMAPJEAMSA-N 461.587 4.878 30 40 JJEB C=CCc1ccc(OCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)c(OC)c1 8407944 HRRFXIYDQFULMJ-ITYLOYPMSA-N 484.577 4.652 30 40 JJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1C 8433364 FJEWOHUWVVXLJI-VWLOTQADSA-N 472.545 4.604 30 40 JJEB Cc1c(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c2ccccc2n1Cc1ccc(F)cc1 8451361 QDUAWPLAFBUJBK-UXHLAJHPSA-N 498.610 4.969 30 40 JJEB CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)o2)C2=C(C[C@H](c3cccs3)CC2=O)N1 8846399 ZJFYJJTZRREDJL-UAVUOLJFSA-N 453.560 4.733 30 40 JJEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOCC)cc1OCC 8869576 QCIMAHQDDFXUIM-DEOSSOPVSA-N 463.530 4.728 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc(Br)cc1 8920461 XNKSKQJNCSOZCN-MOBKVPTQSA-N 497.389 4.959 30 40 JJEB COc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccccc2C#N)nc2cc([N+](=O)[O-])ccc21 9127615 FDVBGMANDIZMOB-OAHLLOKOSA-N 473.514 4.933 30 40 JJEB C=C1[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)[C@@H]1C(=O)N1CCC(Cc2ccccc2)CC1 9404579 NMKQPDLCRHIHFC-VSGBNLITSA-N 456.630 4.751 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)ccc2OC)cc1 13550913 GKKGNIJOIHWZAL-QHCPKHFHSA-N 478.501 4.572 30 40 JJEB CC(C)(C)c1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1 27017098 HLFWHNHXFJNTLS-PCLIKHOPSA-N 484.647 4.575 30 40 JJEB COc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1Cl 28616607 KKNYGDAPDRFEST-LLVKDONJSA-N 475.357 4.743 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@H](C)NC(=O)c1ccccc1C 34910413 BTVCTRDLTMGHFH-IBGZPJMESA-N 477.634 4.865 30 40 JJEB C=CCN1C(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)S/C1=N/S(=O)(=O)c1ccccc1 100902691 XOBRVCUZADZXRT-JZRLHRHGSA-N 479.627 4.688 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)c(OC)c1 408702572 KKGYAHGVJUSLJU-QFIPXVFZSA-N 473.953 4.751 30 40 JJEB Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 408796380 NXTAWYLIMZNZND-RSOZMKCKSA-N 476.514 4.934 30 40 JJEB COc1cccc(/C=C2\Oc3c(ccc4c3CN(C[C@H]3CCCN5CCCC[C@H]35)CO4)C2=O)c1OC 1613965988 SXPHASSASUCBGN-ZEUHEKBQSA-N 490.600 4.736 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1C 1477176 OAEDPFGXTQOFDB-XMMPIXPASA-N 458.514 4.576 30 40 JJEB COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4c(OC)cccc4OC)ccc3C2=O)c1 2156820 HNKOFEOSPLNOKE-QRVIBDJDSA-N 462.454 4.556 30 40 JJEB biogenic C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)O[C@H]2CCCCC2=O)c1 3292582 OOJXKZCYWZMUQY-NRFANRHFSA-N 481.492 4.755 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1 8996636 YKHUBZGVDUFCHV-FQEVSTJZSA-N 483.318 4.927 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(Cl)cc2)cc1 9044804 ZNAXTRYQIHVPFE-HOGKFDNTSA-N 456.970 4.502 30 40 JJEB CCCCCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)c(C#N)cc2c(=O)n3ccccc3nc21 9222978 KMSAIGCROLQXAC-XHLNEMQHSA-N 480.355 4.759 30 40 JJEB COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)c(OC)c1 9419280 YFKJMJDCWCYYGH-JJFYIABZSA-N 472.902 4.741 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 9994541 PIQRTWSOODHLLC-SANMLTNESA-N 483.568 4.799 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 15920266 AZTNKKVFBKTLML-XMMPIXPASA-N 493.581 4.985 30 40 JJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccc(OC)c(OC)c4)nn32)cc1 17242716 AJHABTUIDCXBNV-QHCPKHFHSA-N 460.534 4.629 30 40 JJEB C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1nc2c(s1)CCCC2 23660050 ZIMUPOLQMKASTF-UHFFFAOYSA-N 493.654 4.602 30 40 JJEB COc1ccc(Oc2ccc(/C=C3/CS(=O)(=O)c4ccc(F)cc4C3=O)cc2[N+](=O)[O-])cc1 33527765 ANUQYKNWCAKGEU-GDNBJRDFSA-N 469.446 4.588 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)c1 101313848 XDGYQKDNUYRBLO-PLWHFILJSA-N 482.536 4.592 30 40 JJEB CCCCCCCCCN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O 101679330 ULHZVIDUWIEMEG-ONDKDMNRSA-N 469.578 4.909 30 40 JJEB biogenic CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(Cl)cc2)nc1C 102719601 FYONEWUVFPKVFK-IBOXJLQUSA-N 488.974 4.969 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 102928258 DKMVSFRSRWIUGV-ONDFOOFZSA-N 479.573 4.503 30 40 JJEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OCC(=O)OC 408788385 FERUBXQKPDGPHU-ABSINIAXSA-N 482.602 4.528 30 40 JJEB CCOc1cc(Cl)c([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408797392 RNVVRYPFQBXLJM-OAQYLSRUSA-N 453.922 4.879 30 40 JJEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)ccc1OC(C)=O 408852266 RGHDOGOGTCZEAB-ZMFRSBBQSA-N 452.532 4.834 30 40 JJEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OC 409065556 HNYCTVCNLRRJDL-XDHOZWIPSA-N 466.921 4.617 30 40 JJEB Cc1cccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2)c1 409254055 CPUKJYOWDGKVDD-UHFFFAOYSA-N 456.542 4.714 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc(OC)c1O 409327961 OGWBKNLFBOWWRV-BKUYFWCQSA-N 466.559 4.928 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409353316 IYRAJQIKKXEPFA-JOCHJYFZSA-N 463.607 4.630 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409355144 JFGLTXGIBGYZTC-SFHVURJKSA-N 463.607 4.557 30 40 JJEB C=CCOc1cc(Cl)c([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)OCC)cc1OCC 2114153 KPAKKDNCCLSBAE-QFIPXVFZSA-N 456.926 4.632 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2ccc(C#N)cc2)c1 3465432 LDWAMMGMNQXRJD-UHFFFAOYSA-N 466.946 4.950 30 40 JJEB COc1ccc(OCc2nnc(SCC(=O)Nc3sccc3C#N)n2-c2ccccc2F)cc1 8751561 VZJKSGRZMKMTJJ-UHFFFAOYSA-N 495.561 4.658 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 9073081 LPXHSPHMTFUMMQ-GOSISDBHSA-N 498.582 4.871 30 40 JJEB COC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(N(C)C)cc1 9086534 FVSQEEUFDHEBNH-MHTMXISKSA-N 477.564 4.686 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 9123441 PUEUOGSFYXPSBJ-RUZDIDTESA-N 489.572 4.739 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1ccccc1F 9302477 RCGZHTYPYVGVJX-UHFFFAOYSA-N 455.540 4.619 30 40 JJEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 9435218 UMXALKDQLXJZQJ-IBGZPJMESA-N 483.274 4.729 30 40 JJEB COC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1 9851576 LYTJQZQHJHEORX-RPHWMWBOSA-N 491.544 4.773 30 40 JJEB COc1ccc(/N=C(\S)N2[C@H]3CC[C@@H]2CC(NC(=O)NC24CC5CC(CC(C5)C2)C4)C3)c(OC)c1 13471334 FIYOFOWNRAVWGF-JWEXTPOVSA-N 498.693 4.885 30 40 JJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)Nc1ccc2c(c1)OCO2 21722701 UCLGZJGFQUVTOO-AREMUKBSSA-N 457.486 4.627 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cc(OC)ccc2OC)cc1 102486112 HWLLAWFDHIYODX-HOGKFDNTSA-N 494.569 4.802 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 102602847 NCVPAVIXXQDQOB-AYWGPLOBSA-N 474.469 4.628 30 40 JJEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 197908357 YLQZGEXONNULGJ-KDSDTBODSA-N 482.630 4.945 30 40 JJEB C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1OC 408576116 XICOJUFJWQJPGF-HXUWFJFHSA-N 460.943 4.913 30 40 JJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccc(Br)cc1 409098848 QSCKTYUEECACMT-FSJBWODESA-N 457.284 4.786 30 40 JJEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(N)=O)c(Cl)c1 409217561 DGERJDAVWNUWQQ-UHFFFAOYSA-N 457.954 4.604 30 40 JJEB COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1O[C@@H](C)C(=O)O 409297719 XETHWDIGFJXNBJ-HNNXBMFYSA-N 483.952 4.840 30 40 JJEB CC(=O)Oc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1 409307336 SCSQVSNCPVJTJI-UHFFFAOYSA-N 451.404 4.890 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OC 409346796 LJDPRMFNJUGTJZ-FYJGNVAPSA-N 482.514 4.650 30 40 JJEB COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc(C)cc1 409353637 OSZLYRFEELBKAB-UHFFFAOYSA-N 494.345 4.643 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OC)c(OCC)c1 8437439 CNGBHEWBLOPFOS-FQEVSTJZSA-N 498.373 4.988 30 40 JJEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)s1 9045521 MFBQSNSKERQMBQ-KRWDZBQOSA-N 468.406 4.597 30 40 JJEB C=CCn1c(S[C@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nc2ccccc2c1=O 15231176 MRLRJYOPFOWPOA-FQEVSTJZSA-N 467.978 4.550 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Cl)c1 20292150 AVVRJFIWRYFUOX-HJPURHCSSA-N 468.981 4.584 30 40 JJEB COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1 102800163 HPVZAZVFNGDWPW-OBVHCKHUSA-N 488.521 4.919 30 40 JJEB C[C@]12C=C/C(=N/OCC(=O)NCCc3ccc(O)cc3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118918897 FOAOFOHWDMBDQV-SWTPCDENSA-N 492.660 4.913 30 40 JJEB O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1C=Nc1ccc(Br)c(Cl)c1 408538024 YNRFCOBFJZKPGL-LBPRGKRZSA-N 488.647 4.723 30 40 JJEB COc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1Cl 408764244 QUPKPKNDQPVKRJ-LSVLEPRQSA-N 497.378 4.968 30 40 JJEB C=CCc1cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc(OCC)c1O 408931855 RBQGCNNPRPUYGZ-QUSCMMCHSA-N 452.532 4.760 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 409140815 SPKRJBQMLRIIOR-KGENOOAVSA-N 484.530 4.594 30 40 JJEB C#CCOc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1Br 409147892 WSWJSCRREZSQJB-BOPFTXTBSA-N 475.751 4.515 30 40 JJEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9379886 MDUHESIWWKDLIB-QFIPXVFZSA-N 491.887 4.990 30 40 JJEB Cc1ccc(-c2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccccc3)[nH]2)cc1 9547332 BCIZUJYHYPEBBQ-UHFFFAOYSA-N 456.575 4.849 30 40 JJEB COc1ccc(-c2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n2[C@H]2CCCC[C@@H]2C)cc1 12539314 PEOLQSXHZXHREB-GERBCZOESA-N 455.628 4.851 30 40 JJEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1ccc(C)cc1 59139915 VZEFLEIEDIZGFR-UHFFFAOYSA-N 499.430 4.664 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C/c2ccccc2OS(=O)(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1 408766833 SNUYQVCPSBDSNH-BUVRLJJBSA-N 492.469 4.870 30 40 JJEB C=CCn1c(C)c([C@@H]([C@@H]2C(=O)CC(C)(C)C[C@@H]2O)[C@@H]2C(=O)CC(C)(C)C[C@H]2O)c2ccccc21 408809819 JNBZVPSFXFTQOV-QGAVWZALSA-N 465.634 4.952 30 40 JJEB COCCCN1C(=O)/C(=C/c2cc(Br)c(O)c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 408940739 VLBGDFNYORKYAJ-RDTAYAABSA-N 492.351 4.703 30 40 JJEB COC(=O)COc1c(Cl)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OC 409246141 FOXORKBLQXRSDY-RQZCQDPDSA-N 481.357 4.754 30 40 JJEB COC(=O)c1ccc(-c2ccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)o2)c(C)c1 409297126 KAVHSCVYOQPZGD-UHFFFAOYSA-N 480.318 4.705 30 40 JJEB Cc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC(=O)O 409298229 WCQCRWLKUHVTQF-UHFFFAOYSA-N 481.350 4.512 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409362875 TUAVRXMYUYUOON-INIZCTEOSA-N 469.998 4.648 30 40 JJEB CCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1 3851637 FSOIGOFRHFTVQX-QPPBQGQZSA-N 460.515 4.798 30 40 JJEB biogenic CCOc1cc(/C=N/Nc2cn[nH]c(=O)c2Br)ccc1OCc1c(F)cccc1Cl 6143401 NYRWYLXYDQKIPF-PGGKNCGUSA-N 495.736 4.749 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccc(OC)cc2)cc1 22706366 VNAZJTJGDYOIIF-BTYIYWSLSA-N 470.451 4.730 30 40 JJEB CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2ccc([C@@H](C#N)c3ccccc3)c(Cl)c2)c1 48264296 DUGBGVKEBANJNM-QFIPXVFZSA-N 467.978 4.934 30 40 JJEB COc1cc(/C=C2/CS(=O)(=O)c3ccccc3C2=O)ccc1OCc1ccccc1Cl 96792625 PBGINNKDSKUFSX-PDGQHHTCSA-N 454.931 4.981 30 40 JJEB C=CCCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@H](C2)N(CC=C)CC[C@]314 100747052 DQQNIOSHMHOPOK-DNEFNOKRSA-N 493.644 4.808 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(OCC)cc2)nc1C 102691851 YXRPVXFQJMGDMR-GHNGSUTGSA-N 498.582 4.715 30 40 JJEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(Br)c1 224878876 AOULUDDZNLLUGA-UHFFFAOYSA-N 450.276 4.858 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4)cc3)S2)cc1 408530519 JOUBLGZSTDSNHA-QNGOZBTKSA-N 450.541 4.654 30 40 JJEB C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1OC 408574548 VDSPPHUZCSPKMG-QFIPXVFZSA-N 454.552 4.876 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccccc2)c1 408613769 YBCSTDLYNBEYHE-UHFFFAOYSA-N 450.560 4.648 30 40 JJEB C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O 408800473 MRIVMTITNRQRNX-NTEUORMPSA-N 496.144 4.987 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCC 409172701 GKMKSZORRNDHCN-UDWIEESQSA-N 452.919 4.859 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409346602 KTLGUOMYKUEQJV-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 409411643 YKIGEMLNABQXDV-UHFFFAOYSA-N 498.004 4.926 30 40 JJEB C=CCN(CC=C)C(=S)Oc1cccc(C(=O)Nc2ccc(I)cc2)c1 1022237 LCRSTMHDGIEYAW-UHFFFAOYSA-N 478.355 4.881 30 40 JJEB COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O 1456559 KGCPYAORQSQENU-MWTRTKDXSA-N 453.560 4.776 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2cccc(Br)c2)o1 2769697 CFQFDKSCHWIEQM-JOCHJYFZSA-N 472.335 4.762 30 40 JJEB CCN(CC)c1ccc(/C=C2\S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)c(OC)c1 4105509 WHEWBOMGXODDOU-HXNPFYCNSA-N 480.634 4.612 30 40 JJEB COc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3)S2)cc1 6973827 XJKZDASSSLUYQT-WNMDNWPKSA-N 489.553 4.584 30 40 JJEB O=C(C1=C(O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 9088981 LVMJWFUWRWJSRU-HXUWFJFHSA-N 450.288 4.938 30 40 JJEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccccc1SCc1ccccc1F 13109080 UPXLALCJYCFHBK-UHFFFAOYSA-N 483.590 4.841 30 40 JJEB O=C1/C(=N\c2cccc(Br)c2)c2ccccc2N1CN1CCN(c2ccc(F)cc2)CC1 19831001 HIKJORXPFACJBN-COOPMVRXSA-N 493.380 4.835 30 40 JJEB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@@]1(Cl)C(Cl)=C(Cl)C(=O)[C@]21Cl 103941490 VIWDWEHVBQLRMO-UKKRHICBSA-N 481.801 4.874 30 40 JJEB CNCc1cc(C)nc(Sc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c1C#N 408749639 IETXEHWDWHYIAE-UHFFFAOYSA-N 471.567 4.543 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 408902334 HNLWFFQFRYTXFD-KGENOOAVSA-N 497.016 4.859 30 40 JJEB Cc1ccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)c2)cc1 409225597 PYBBWRGPYUAUKV-UHFFFAOYSA-N 456.542 4.714 30 40 JJEB N=C1S/C(=C\c2cc(Br)cc(Br)c2O)C(=O)[C@H]1c1nccs1 409336351 NTQWRRZHKXUBMB-WXTNEOGGSA-N 460.172 4.792 30 40 JJEB COc1ccc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc1OC 1707224 GWYLEXVXHUJNLH-UHFFFAOYSA-N 496.471 4.570 30 40 JJEB Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)ccc1O 1829030 LZCRLXWWPKPAEJ-DHRITJCHSA-N 464.319 4.634 30 40 JJEB COc1ccccc1/C=N/n1c(N)c(C(=O)N[C@@H](C)CCc2ccccc2)c2nc3ccccc3nc21 2372463 RPYZQOHNDSSSKU-UZMMJWQXSA-N 492.583 4.809 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccccc1 9008611 GPBUUFCGXPQCNR-ZHHPLPSFSA-N 462.546 4.595 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2scc(-c3ccco3)c2c1=O 9125751 FPJVDFYHVAOPMV-UHFFFAOYSA-N 453.545 4.643 30 40 JJEB O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1cccnc1 9425272 RWQGMRKFRYWTLL-VKGTZQKMSA-N 485.515 4.986 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nc2sc3c(c2c1=O)CCCCC3 13133990 JJGKYXUZAKKPDD-INIZCTEOSA-N 465.644 4.983 30 40 JJEB C=CCOc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 13680603 OQVABAPPVKRBHG-INIZCTEOSA-N 483.417 4.739 30 40 JJEB O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 17888733 QIKOHEYVCVDHPM-LJQANCHMSA-N 480.274 4.535 30 40 JJEB COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)cc1 20065649 HRRMYORVCJXNRE-USXRGHEGSA-N 455.466 4.576 30 40 JJEB C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nc2ccccc2c2nc(C)nn12 21601705 FRXLVRMWVMORJP-UHFFFAOYSA-N 488.436 4.717 30 40 JJEB CCOc1cc(Br)c(Br)c(/C=N/c2ccccc2N2CCOCC2)c1O 32115052 LWWVWCBKMVCSAO-WSDLNYQXSA-N 484.188 4.903 30 40 JJEB C=CCOc1c(Br)cc(/C=N\Nc2nc(C)cc(COC)c2C#N)cc1Br 34913945 APZSQOLMIPZOQH-RMORIDSASA-N 494.187 4.944 30 40 JJEB N#Cc1ccccc1COc1ccc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1 59135758 OBMRJPLBKPOVSN-DEDYPNTBSA-N 457.486 4.948 30 40 JJEB CCCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3cccc(C(F)(F)F)c3)NC)C2=O)cc1 101081985 HHBQWCSUBJSSSO-GOSISDBHSA-N 465.497 4.766 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 102486687 XGTPSGYPRYRSNM-NXLSWJSLSA-N 464.606 4.675 30 40 JJEB CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)CSc1nc3ccccc3c(=O)n1-c1ccc(C#N)cc1)C2 102852238 DDOWLGSCGGAYFK-IFTMGIRTSA-N 472.614 4.680 30 40 JJEB Cc1ccc(/N=C2\S/C(=C\c3cccc(OCC(N)=O)c3)C(=O)N2c2ccc(C)cc2)cc1 408529357 HADJEXLIJDSVDK-YPRVEJFFSA-N 457.555 4.976 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409343905 IGKAQQUEOLZKAA-HSZRJFAPSA-N 477.634 4.939 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1O[C@H](C)CC 409405554 HUCJMVXGVVTNFE-HVCLXXKLSA-N 495.801 4.820 30 40 JJEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@@H](c2ccc(OC)c(OC)c2)CC(=O)O3)C1=O 1081801504 GXSGXFDLHAOQAT-ZMPUUUETSA-N 458.466 4.770 30 40 JJEB CCOc1c(OC)cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 1531269311 XNLNKHBTKZBOJX-AZRQGOPLSA-N 488.382 4.971 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(Cl)cc2)nc1C 724036 ULBYDEVKQMONLC-SFHVURJKSA-N 498.944 4.683 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1occc1C 2650888 JMHKRFFWHYNHAZ-UHFFFAOYSA-N 451.321 4.665 30 40 JJEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc(Br)cc1 8817189 GQKALSGMBJTUDY-JBCNATCCSA-N 483.362 4.569 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2OC)cc1 9065347 YUGHKNQUKOSREU-FQEVSTJZSA-N 480.542 4.569 30 40 JJEB CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)ccc1O 9185719 JJXCEXHIAGQQQZ-FQEVSTJZSA-N 454.866 4.524 30 40 JJEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)N2CCCc3ncccc32)ccc1Cl 9368445 QALTXGDFFXPTSW-UHFFFAOYSA-N 485.968 4.848 30 40 JJEB CCCCOc1cccc(N2/C(=N/C(=O)[C@@H](CC)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 9423338 UIVBODYCOITOQR-GPMAUXGWSA-N 486.659 4.661 30 40 JJEB Cc1c(C#N)c(NC(=O)COC(=O)/C=C/c2cccc3cccnc23)n(-c2ccccc2)c1C 12537477 FLLTYRRCSWVZBE-BUHFOSPRSA-N 450.498 4.709 30 40 JJEB C=CCN(Cc1ccc(Cl)s1)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 12749177 MXUSOQNZUJJXFJ-KPKJPENVSA-N 477.007 4.701 30 40 JJEB CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1 12849656 MQGGDNOZHGXRCO-UHFFFAOYSA-N 466.465 4.500 30 40 JJEB Cc1ccc(S(=O)(=O)N(/N=C(\N)Oc2ccc(Cl)cc2)C(=N)Oc2ccc(Cl)cc2)cc1 16957394 WFOUZANKGWDKPM-UHFFFAOYSA-N 493.372 4.615 30 40 JJEB C=CCSc1nc2ccccc2n1C(=O)/C=C\c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 33448592 LRVFPJLBEJESCX-OWBHPGMISA-N 497.642 4.851 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc(O)cc2)cc1OC 35147253 MJFSKFAULFZXSU-FZTGKGDASA-N 485.536 4.630 30 40 JJEB N#Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(Cl)cc2)c1 57488131 XRJSZJRUFYVCCJ-UHFFFAOYSA-N 452.948 4.703 30 40 JJEB Cc1ccccc1/N=C1/NC(=O)/C(=C/c2cc(Br)c(O)c(Br)c2O)S1 59459381 FDLDGLSSLYYANJ-GHXNOFRVSA-N 484.169 4.823 30 40 JJEB Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)C(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1 78698960 HGNADNWPXLEFFM-XMMPIXPASA-N 465.513 4.838 30 40 JJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 101293949 KVHUSIKXDNNIMX-ZHHPLPSFSA-N 477.948 4.613 30 40 JJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN(C)C)cc1 102175249 WEZNZSMYARAHCW-NPJIAGGLSA-N 464.606 4.712 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 408622842 NQINCWXPBMOBMJ-UHFFFAOYSA-N 456.951 4.739 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1CC=C 408791533 ZVBYXVVTQMUASR-LDADJPATSA-N 499.748 4.509 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC#N 409312217 KEWPOPQTJSPDDK-HNNXBMFYSA-N 482.382 4.523 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC)c(OC)c1 409314269 QUCYWVROBAXQFA-UHFFFAOYSA-N 488.382 4.800 30 40 JJEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OC(C)=O 1531249961 ZKCQGLJBQCKJPE-XHCMJAMOSA-N 486.366 4.879 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 861420 QMZXBQKBQGYDLY-IQGLISFBSA-N 495.959 4.809 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 1438595 FAPRKYDWHIODIW-OPAMFIHVSA-N 452.532 4.889 30 40 JJEB CCCCN1C(=O)[C@](NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 2386170 MFNSXRIIDWHDHD-NRFANRHFSA-N 456.892 4.656 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 4788738 SAZLSIQUBWVOIE-DQLWACAZSA-N 481.589 4.574 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 9424983 GFFMRZOELPOCND-WXTAPIANSA-N 484.552 4.972 30 40 JJEB CCOCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccccc1OCC 12623756 OIAXQIMGWMUMNC-LQUAGZSJSA-N 473.570 4.611 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1coc2ccc(C)cc2c1=O 13568473 HOGFEANMMSUEHL-WINIVTDRSA-N 498.579 4.702 30 40 JJEB COC(=O)c1sc(NC(=O)c2cc3ccccc3c(Br)c2OC)c(C#N)c1C 14273242 DVYKMCKKBDTLHI-UHFFFAOYSA-N 459.321 4.891 30 40 JJEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 16384676 SCIVUGRXFCLLIS-ODCIPOBUSA-N 477.193 4.521 30 40 JJEB COc1ccc(C(=O)C2=CN(c3ccc(C)c(F)c3)c3ccccc3S2(=O)=O)cc1OC 32984498 MRUZOXPUPHPDHJ-UHFFFAOYSA-N 453.491 4.801 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3ccc(O)cc3)c2c1 35164356 HNBCGHYTFGPSHL-MHZLTWQESA-N 482.536 4.632 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C)cc1 102511781 OKUJDYMASHGNGJ-NXLSWJSLSA-N 451.563 4.796 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1 102928778 ADJSVBAHHVTZSD-ONLXDWTESA-N 492.616 4.562 30 40 JJEB C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccc(C)c(Cl)c2)C1=O 408808399 GEUJZZYKGXDFIW-MHWRWJLKSA-N 491.794 4.807 30 40 JJEB C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCc4ccccc4Cl)cc3)C2=O)c1 408937187 NAJQFYUQPJRYIQ-KQWNVCNZSA-N 486.911 4.597 30 40 JJEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(Br)c(I)o3)S2)c1 408951849 KHQCEZYQJRAJNM-GHXNOFRVSA-N 489.132 4.847 30 40 JJEB COc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1Br 409137509 XUNSKHBEDRQIOE-DHDCSXOGSA-N 451.729 4.511 30 40 JJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C1=O)cn2C 1082732986 LESCYJHMIOLPMX-ZGRCRBMVSA-N 467.477 4.950 30 40 JJEB FC(F)c1nnc(S)n1/N=C/c1ccc(COc2ccc(Br)cc2Cl)o1 2790240 NFAJKFZWOOGKFF-CGOBSMCZSA-N 463.691 4.975 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)nc2sc3c(c2c1=O)CCC3 3542860 OEFVERLMEHHWGO-QGZVFWFLSA-N 483.659 4.705 30 40 JJEB CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(C)cc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1 3851641 FSOIGOFRHFTVQX-URXFXBBRSA-N 460.515 4.798 30 40 JJEB biogenic CCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2 6197138 NWTIWPCEHCIRAH-DWXRJYCRSA-N 477.557 4.637 30 40 JJEB C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3c[nH]c4ccc(OC)cc34)c(=O)oc2c1C 8877670 ROVVJCVEUAYREE-UHFFFAOYSA-N 474.557 4.756 30 40 JJEB biogenic CCCC/C(=N/N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(OCC)cc2)S1)c1ccccc1 9059188 XCYIHKPUVOBMFH-SHBKTDBZSA-N 452.580 4.596 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC 9312597 NQIKOKWTCIABTQ-QLXKLKPCSA-N 485.536 4.806 30 40 JJEB CC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccc(OC)cc2)C1=O 9462972 QGRKCTZIQIEWSG-KVDJPTQJSA-N 476.396 4.710 30 40 JJEB Cc1ccccc1-n1c(SCC(=O)N(C)C2(C#N)CCC(C)CC2)nc2ccccc2c1=O 9544886 FPAQIJZIZIMCBO-UHFFFAOYSA-N 460.603 4.717 30 40 JJEB Cc1c(C#N)c(NC(=O)COC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)n(C2CCCC2)c1C 12937978 NWVSVVVPNNIVSP-HSZRJFAPSA-N 499.011 4.681 30 40 JJEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1cc(Cl)cc([N+](=O)[O-])c1O 15018433 SVWIVMLKQLPROK-MLPAPPSSSA-N 454.689 4.608 30 40 JJEB CN(CCCc1n[nH]c(N)c1C#N)c1nc(-c2ccccn2)nc2sc(-c3ccccc3)cc12 15113727 APMIYACYJSHZRO-UHFFFAOYSA-N 466.574 4.666 30 40 JJEB N#Cc1c(N)nc2sc(C(=O)Nc3nc(-c4ccccc4)cs3)c(N)c2c1-c1ccco1 18198355 WFQXVZGVYLHXPH-UHFFFAOYSA-N 458.528 4.968 30 40 JJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 101294202 BREPUYJROJMVCA-NYSCORLISA-N 474.538 4.658 30 40 JJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1 102805529 GGMNCJLOKPFUKW-GROYHEBESA-N 455.333 4.840 30 40 JJEB Cc1nnc(S/C(=C\c2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)O)o1 408631507 JUMCWPSNPJILSC-NVMNQCDNSA-N 472.320 4.809 30 40 JJEB COc1cc(/C=N/c2cc(C)nn2-c2ccccc2)c#cc1OS(=O)(=O)c1ccc(Cl)cc1 408951588 LYVGQDROIKZKGW-WGOQTCKBSA-N 479.945 4.961 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1 409318868 YIDCOWZEPKIDEE-JTQLQIEISA-N 479.718 4.822 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)N(c3cccc(SC)c3)C(C)=C2C(=O)OC)cc1OC 409381522 HMEAHHRDWMDFFJ-MOSHPQCFSA-N 451.544 4.859 30 40 JJEB Cc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2ccccc2c1=O 2618502 LVXBOCGFZLGIGO-UHFFFAOYSA-N 472.545 4.872 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1OC(C)C 4762121 SLVBSYBTZLOGHB-WQWSHVPRSA-N 495.616 4.963 30 40 JJEB CCOC(=O)/C(=N\Nc1cccc([N+](=O)[O-])c1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 8818428 JCADTGJMOBDFKY-HPNDGRJYSA-N 488.529 4.923 30 40 JJEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccc(C)cc3)oc12 8899019 MGVPZJBKWVGBFZ-HSZRJFAPSA-N 454.482 4.923 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Br)cc2)cc1 9272880 JPTUOLUZNVMCJW-FQEVSTJZSA-N 468.303 4.829 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)c(OC)c1 9360130 RWJSGFWWQLPBDC-NRFANRHFSA-N 453.878 4.729 30 40 JJEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2cccs2)nnc1-c1ccoc1C 9412606 QSWMNYDLLVCPPI-UHFFFAOYSA-N 480.619 4.997 30 40 JJEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ncc(C)s2)c1 10623190 SDMVOOPUDRCOFA-UHFFFAOYSA-N 477.995 4.747 30 40 JJEB COC(=O)[C@@H](/C=N/OCc1ccc(Cl)cc1Cl)NC(=O)c1ccc(Cl)cc1Cl 12950249 BEXIFVOBLOCMIJ-QUFQGFDCSA-N 464.132 4.774 30 40 JJEB C=CCn1c(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nc2sc(CC)cc2c1=O 13134596 PASRYXBBIJSJMD-LJQANCHMSA-N 485.606 4.659 30 40 JJEB Cc1cc(N/N=C/c2cccnc2)nc(-c2cc(Br)cc(Br)c2O)n1 13548661 FWAAZCWWKKMKRH-ZVBGSRNCSA-N 463.133 4.524 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 14134164 NSIGELGCWXNHCT-AWEZNQCLSA-N 490.416 4.993 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccncc1 16138494 FHACHIROUFLISZ-UHFFFAOYSA-N 453.877 4.929 30 40 JJEB Cc1ccccc1NC(=O)c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(C(=O)O)cc1 44859344 BXIMKTOXDQQXDV-HSZRJFAPSA-N 470.529 4.800 30 40 JJEB CCCCCCCN1C(=O)/C(=C/c2c(NCC(C)C)nc3ccccn3c2=O)SC1=S 95927321 QYWDDPKQTKDZKJ-JXAWBTAJSA-N 458.653 4.934 30 40 JJEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C\c2ccc(OCC(=O)NCc3ccccc3)cc2)C1=O 100274960 ZNNZHKXBQGAEHD-ONUIUJJFSA-N 496.563 4.567 30 40 JJEB C/N=c1/scc(-c2ccc(Cl)cc2Cl)n1/N=C/c1cc(OC)c(OC)cc1OC 103371921 FCNXFKUWASYJRV-YPADEYIUSA-N 452.363 4.962 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2ccccc2F)cc1 103854605 HHFHRKQWHQCVGU-ZHHPLPSFSA-N 475.472 4.637 30 40 JJEB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccccc1C#N 408903742 YDWHYDACYJDPNZ-QRVIBDJDSA-N 487.968 4.960 30 40 JJEB COc1cc(/C=N\c2sc3c(c2C#N)CCN(C)C3)c([N+](=O)[O-])cc1OCc1ccccc1 409216246 GOBNRMLWIQDKAV-ZMFRSBBQSA-N 462.531 4.854 30 40 JJEB C=CCOC(=O)N[C@@H](CC(=O)Nc1ccc(CCNC(=O)OC(C)(C)C)cc1)c1ccccc1 2362801549 RCTXWPGKXVCCFL-QFIPXVFZSA-N 467.566 4.736 30 40 JJEB C[C@@H]1CCc2c(sc(NC(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)c2C#N)C1 956404 CFHKVIIZIKKBEB-OPAMFIHVSA-N 469.566 4.591 30 40 JJEB N#CCCN(c1ccc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)cc1)S(=O)(=O)c1ccccc1 1628514 NJNISDAJWQOXRV-HAVVHWLPSA-N 491.956 4.793 30 40 JJEB C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nc2scc(-c3ccco3)c2c1=O 2623024 ZZGABKKXPRTIRC-UHFFFAOYSA-N 451.573 4.621 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 8762592 KHHCHMMZQMHIEE-UFCFVLQXSA-N 494.632 4.625 30 40 JJEB COc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)c(C)c2)=C(O)C(=O)N1CCCN(C)C 9070280 MSWICURCZOAXAJ-VWLOTQADSA-N 480.605 4.568 30 40 JJEB FC(F)Oc1ccccc1/C=N/n1c(-c2ccc3c(c2)OCCO3)cs/c1=N\C[C@H]1CCCO1 13098397 CZKNMVUFTWNBGV-QDAVTLSGSA-N 487.528 4.551 30 40 JJEB C=C(Br)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 20057455 MROHSRDIHHUKLQ-UHFFFAOYSA-N 477.453 4.956 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C(C)(C)C)cc1 20150141 QTAZGXTWEMDKQM-OAQYLSRUSA-N 469.651 4.978 30 40 JJEB CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(Cl)cc2)s1 27460310 IUERDPRKONKSOT-HNNXBMFYSA-N 461.952 4.988 30 40 JJEB CC1(C)[C@@H]2CC[C@]1(C)/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S1)C2 100833370 SUTNLVFOKIDYPE-SIYHIIIASA-N 477.428 4.568 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(F)cc1 102503177 AKXRWLBXWMJNFS-IUKMQXEJSA-N 475.516 4.781 30 40 JJEB COc1cc(/C=N/c2ccccc2C(C)C)cc(I)c1OCC(=O)O 197754664 QSLQUGLNLMAHOA-UFFVCSGVSA-N 453.276 4.637 30 40 JJEB CCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccccc1 408961649 CYFKQRNTNJANAK-NVTBELRMSA-N 450.301 4.621 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(Br)cc1 409278555 DQWWVVZZKYCSEN-UHFFFAOYSA-N 486.167 4.903 30 40 JJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCc1ccc(C)cc1 409360511 QMRHMRAOYIYASZ-UHFFFAOYSA-N 494.345 4.643 30 40 JJEB COc1cccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)cc3)c3nc4ccccc4nc32)c1 2337254 UREYFCALRPMGAF-RWPZCVJISA-N 450.502 4.618 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)nc1C 3655753 CPVZIYKWSBMCEJ-IBGZPJMESA-N 494.475 4.929 30 40 JJEB CCOc1cccc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1 4767552 SOENZDAZVKEGQM-XPEQFSOGSA-N 495.616 4.964 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1Cl 8987768 YFHFFHJYVJSEQM-JOCHJYFZSA-N 456.970 4.577 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2cc(Cl)ccc2c1=O 9353608 CREVKTUQSWIJDI-UHFFFAOYSA-N 450.347 4.629 30 40 JJEB N#Cc1c(NC(=O)CCN2CCC(C(=O)Nc3ccccc3)CC2)sc2c1CCCCC2 9501445 UWWFVERGQZNUOI-UHFFFAOYSA-N 450.608 4.568 30 40 JJEB COc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4cccc(C(=O)O)c4)C3=O)n2)cc1 12371034 TYSQGXNXCSFZGS-FAJYDZGRSA-N 497.536 4.736 30 40 JJEB O=[N+]([O-])c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 12376754 VKORIWMVLWJXOC-OEAKJJBVSA-N 471.437 4.621 30 40 JJEB COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC(C)C)cc2)cc(OC)c1OC 13568562 PVIWQUCPIAEAGT-FXAWDEMLSA-N 465.546 4.504 30 40 JJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 13845530 DAFQUVWFMWJPAQ-UHFFFAOYSA-N 489.395 4.545 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20232625 JCVLVLIUIUSJHT-QHCPKHFHSA-N 486.996 4.667 30 40 JJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(F)cc1 20391184 VZAIZYYHPVRWKM-AREMUKBSSA-N 488.559 4.935 30 40 JJEB O=C1/C(=C/Nc2ccc(Br)cc2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21 20575608 PMVUCITYAPJBQO-PDGQHHTCSA-N 475.389 4.997 30 40 JJEB O=C1/C(=C/Nc2ccccc2Br)S(=O)(=O)N(Cc2ccccc2)c2ccsc21 20575661 KDJCRUYYYWWQLL-PDGQHHTCSA-N 475.389 4.997 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccs1 102714813 YNBSSKCMPIVEGH-ZHHPLPSFSA-N 463.555 4.704 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OS(=O)(=O)c3cccc([N+](=O)[O-])c3)S2)cc1 408758851 SLRBPXVHFLWTCL-BKUYFWCQSA-N 495.538 4.563 30 40 JJEB CCN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1cccc(C(=O)O)c1 408960497 MJXSJTJDTJAAJA-JUQJSGDGSA-N 460.559 4.865 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl 408984184 PXZRBCJMYXWMLL-AUWJEWJLSA-N 463.704 4.634 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCCC 409072322 JQLYPFBZUYRAKA-CPNJWEJPSA-N 454.910 4.532 30 40 JJEB COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1OC(C)=O 409306108 PFMKHPXHPDNDKA-UHFFFAOYSA-N 483.480 4.634 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@@H](C)NC(=O)c1ccccc1 409352824 WWSYDAVSSUPPII-GOSISDBHSA-N 471.586 4.839 30 40 JJEB CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409385234 KDZGPFYIWSJXIJ-UHFFFAOYSA-N 471.583 4.559 30 40 JJEB Cc1ccc(N2C(=O)[C@](NC(=O)c3ccccc3F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2359538 GPUXRMOJRVVKPY-DEOSSOPVSA-N 474.454 4.855 30 40 JJEB COc1ccccc1OCCn1cc(/C=N/NC(=S)NCc2ccccc2)c2ccccc21 8916168 GLIQRBMPNVCACL-MTDXEUNCSA-N 458.587 4.727 30 40 JJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc(Cl)c2)s1 9488456 QZXWQDJUMKLMQD-NSPYISDASA-N 467.934 4.606 30 40 JJEB C[C@](C#N)(NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1)C1CC1 9503306 RJSDSPDTWSGBPR-OAQYLSRUSA-N 476.389 4.794 30 40 JJEB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)/C=C/c3ccc4c(c3)OCO4)c3cc(Cl)ccc32)cc1 10059186 GXRQGPNCRKJRHK-DIPPXIFJSA-N 475.928 4.784 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(Br)s2)cc1OC 18198528 FAQROQZLMLRWPE-YUNKPMOVSA-N 487.379 4.535 30 40 JJEB N#Cc1cc2cc3c(cc2nc1NCCNC(=O)Nc1ccccc1-c1ccccc1)OCO3 20151186 PSGQXTUYFAPYCT-UHFFFAOYSA-N 451.486 4.736 30 40 JJEB Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 20266409 NLJJNMSMIUQTFI-VWLOTQADSA-N 464.606 4.868 30 40 JJEB Cc1csc([C@H](C#N)C(=O)CSc2nnc(COc3ccccc3)n2CCC(C)C)n1 23935927 GWVFXBVQDSMMRB-GOSISDBHSA-N 455.609 4.637 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccs2)cc1OC 35147203 JKKKWFVZVDEPIO-HSZRJFAPSA-N 463.555 4.895 30 40 JJEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc(OCC)c1O 59198267 GRHQAOMCITYRCC-GZTJUZNOSA-N 471.307 4.789 30 40 JJEB O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 101314428 PZNOTSVDWLKGLB-FBILQTODSA-N 461.436 4.565 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2cccc(Cl)c2)nc1C 102803332 VKBATUVFFKUWOS-SELCWUDQSA-N 498.944 4.526 30 40 JJEB O/N=C(/Cc1nc2cc(Cl)c(Cl)cc2nc1C/C(=N/O)c1ccncc1)c1ccncc1 104241366 JOYZNYDIRJRQAE-LZUTUTKMSA-N 467.316 4.569 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3cccc(F)c3)c(I)c2)nc1 408749145 DTOCDDPHPVPBIW-RMORIDSASA-N 492.248 4.759 30 40 JJEB Cc1cccc(NC(=O)COc2ccc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)cc2)c1 409008295 VJQHTVOJBRADAH-MUXKCCDJSA-N 472.570 4.545 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCc2ccc(F)cc2)S1 409086559 QXWFAPNQBIRNDW-ZHZULCJRSA-N 469.534 4.753 30 40 JJEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1OCC#N 409308808 YZFQOHQTEMKGBO-UHFFFAOYSA-N 450.454 4.603 30 40 JJEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OC(C)=O 409318762 ZKCQGLJBQCKJPE-AWEZNQCLSA-N 486.366 4.879 30 40 JJEB COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OCc1ccc(Cl)cc1Cl 657856 KNHMNZHUZQTGAS-ZMOGYAJESA-N 465.358 4.893 30 40 JJEB C=CCN1C(=O)[C@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N/c1ccc(Cl)cc1 3525364 YTLHZVLWPGDMMQ-DRGFOCDESA-N 459.955 4.504 30 40 JJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)cc1 8383830 IQIVOFCJOCPMBC-CJAUYULYSA-N 479.573 4.804 30 40 JJEB COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccccc2)cc1 8426773 HVKYZPGICRQFMF-AOKXBXCXSA-N 463.534 4.995 30 40 JJEB Oc1c(I)cc(I)cc1/C=N/Nc1ccc(Cl)cc1 8454053 WJIJZYDIOIIEED-REZTVBANSA-N 498.489 4.701 30 40 JJEB C=C(C)CN(CC)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC)c(Cl)c1 8953209 VPGYZBSKZUSJCP-UHFFFAOYSA-N 457.983 4.564 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(O)c2)cc1 9008012 CRRLHXHNTNYYDW-HXUWFJFHSA-N 450.516 4.647 30 40 JJEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1 9454636 FHOIPLIWGWXRJY-XMMPIXPASA-N 459.498 4.953 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 15920343 JVKKAZMBQAGEOE-VWLOTQADSA-N 486.524 4.989 30 40 JJEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccc(Cl)c3)oc12 20219198 TVMOEFXDZYHKJH-NRFANRHFSA-N 468.937 4.625 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OC 20265480 YGYVFJQPYURQEB-XMMPIXPASA-N 484.568 4.543 30 40 JJEB CC(C)(C)OC(=O)NCCCC[C@@H](C=O)NC(=O)OCC1c2ccccc2-c2ccccc21 96179467 APPXMECEIFEZAO-SFHVURJKSA-N 452.551 4.788 30 40 JJEB CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(N)=O)c(Cl)c2)C2=C1CC(C)(C)CC2=O 409226736 SEEOJVNPUYJRBA-UHFFFAOYSA-N 485.024 4.910 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409361778 QXWSNPFEKMKRRC-MRXNPFEDSA-N 469.998 4.648 30 40 JJEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1OCC#N 1531383778 PTDRMNMFNJGIBP-NDZAJKAJSA-N 464.525 4.975 30 40 JJEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)cc21 9171095 HRWVPYKRURIYCY-UHFFFAOYSA-N 456.608 4.967 30 40 JJEB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C#N)c(Cl)c2)n1Cc1ccco1 9441968 KLVNZXWQBHEVNW-UHFFFAOYSA-N 479.949 4.851 30 40 JJEB N#CCn1c(COC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)nc2ccccc2c1=O 9442872 XEKFGBWDEKBEQB-UHFFFAOYSA-N 463.415 4.963 30 40 JJEB COc1ccc(N2CCN(C/C(=N\OC(=O)c3ccc(Cl)cc3)c3ccccc3)CC2)cc1 20366384 VYQXDPFSUZXPNU-AZPGRJICSA-N 463.965 4.732 30 40 JJEB COc1ccccc1C(=O)N1CCN(c2oc(-c3ccc(COc4cccc(C)c4)o3)nc2C#N)CC1 33011616 GRVYTRVCBHRYAO-UHFFFAOYSA-N 498.539 4.665 30 40 JJEB C(=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)\c1ccccc1OCc1ccccc1 33089256 QJCVUIASTSBOHM-VFCFBJKWSA-N 471.609 4.877 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC 97969682 VOVIVTABCNVSQX-HSZRJFAPSA-N 495.963 4.612 30 40 JJEB COc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC 102878862 LCTLEBUCVVFSRT-WOOAAIBNSA-N 480.473 4.672 30 40 JJEB CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O 408702372 AFVDWKURTZULMZ-QFIPXVFZSA-N 473.953 4.838 30 40 JJEB CC/N=C1/S/C(=C/c2cc(I)c(OC(C)C)c(OCC)c2)C(=O)N1CC 408931558 NDCPABHXRFAEBB-XKOOYEHJSA-N 488.391 4.789 30 40 JJEB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O 409065134 HRPTUJMKBUODMI-FVOVHSBVSA-N 469.588 4.504 30 40 JJEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1 409286040 YFQGTRGCNROSJB-QGZVFWFLSA-N 467.481 4.632 30 40 JJEB COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)n12 928526 NTUGRBCODLLURK-ZDUSSCGKSA-N 477.615 4.988 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc3c(c2c1=O)CC[C@H](C)C3 1465532 RZEPOAQJEUPVCW-AWEZNQCLSA-N 455.605 4.508 30 40 JJEB COc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nnc2-c2ccccc2)cc1 3399916 MAINABWVBBQNDZ-UHFFFAOYSA-N 469.570 4.982 30 40 JJEB Cc1ccc(-n2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3/N=C/c2ccc(F)cc2)cc1 8836078 POUMNNVFGJIDET-WKULSOCRSA-N 462.488 4.922 30 40 JJEB COc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 9329613 YVVDUFULXOLBLJ-JPPCNPEHSA-N 471.509 4.895 30 40 JJEB biogenic CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 9508047 KQIAPCUWVUBVIR-HSZRJFAPSA-N 478.501 4.572 30 40 JJEB N#CCC(=O)Nc1ccc(C(=O)O[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1 12980056 XODJKEORYVYGCG-QFIPXVFZSA-N 492.875 4.637 30 40 JJEB CCCCOc1ccc(/C=C2\S/C(=N\S(=O)(=O)c3ccccc3)N(CC)C2=O)cc1OC 13843684 FTSJTXRNIXKOCR-BLOQEJBCSA-N 474.604 4.555 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 19938312 VUXHPRSPHSKLAF-VWLOTQADSA-N 476.617 4.997 30 40 JJEB C=CCN1CC(SCc2ccc(Br)cc2)=NC(C(=O)Oc2ccc(OC)cc2)=N1 62750961 MKWDYOMLRMBRAC-UHFFFAOYSA-N 474.380 4.510 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 101313344 HBVCMRXHWDKGEX-MRJHHRETSA-N 450.878 4.828 30 40 JJEB CC(=O)Nc1ccc(NC2=C/C(=N/S(=O)(=O)c3cc(C)c(C)cc3C)c3ccccc3C2=O)cc1 101507689 GEQJOLCTNNXKNK-KRUMMXJUSA-N 487.581 4.941 30 40 JJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(Br)cc2)c1 408702393 BIIJHGGHOJITGK-NRFANRHFSA-N 488.378 4.851 30 40 JJEB C#CCOc1c(Br)cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1Br 408929525 KOSFLVCWHMVMRF-TWLDDXCASA-N 472.202 4.536 30 40 JJEB C=CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OCC 409065009 KCMAAOGDBPYIKQ-UHFFFAOYSA-N 491.584 4.877 30 40 JJEB CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OCC(=O)O)c2)C2=C1CC(C)(C)CC2=O 409068337 SDNPJMLKGOEUPH-UHFFFAOYSA-N 451.563 4.856 30 40 JJEB C=CCN1C(=O)S/C(=C/c2cc(OCC)c(O)c(Br)c2Br)C1=O 409088412 JFCVVXDAVZPZEO-JXMROGBWSA-N 463.147 4.538 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1ccccc1 409140381 DGGIPFYFBMQNFG-DEDYPNTBSA-N 453.516 4.514 30 40 JJEB COc1ccc(C(=O)Oc2ccc(Br)cc2C=Nn2c(C)nc3ccccc3c2=O)cc1 409145263 PWHLVQATZKPYQR-UHFFFAOYSA-N 492.329 4.577 30 40 JJEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(Br)c(O)c([N+](=O)[O-])c2)S1 409250281 WUGTZTDNWDIVMW-VGOFMYFVSA-N 468.716 4.916 30 40 JJEB Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2/C=N\O)cc1Cl 409258065 WDBNFLCGSHBSEL-SCDVKCJHSA-N 476.552 4.999 30 40 JJEB N#CCOc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409281206 NENNCNSMHIQCRP-UHFFFAOYSA-N 465.425 4.502 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1nc2ccccc2s1 409343000 HSLCRCFUUNGZFT-UHFFFAOYSA-N 481.603 4.701 30 40 JJEB CSc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)Nc4cccc(C#N)c4)C2)C3)cc1 4237483 UNFFQLNFJPQGEQ-AZUAARDMSA-N 456.571 4.760 30 40 JJEB biogenic,in-vitro C=CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8441296 WXCQHSQQUSQGOP-VWLOTQADSA-N 483.524 4.863 30 40 JJEB COc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2C)cc1 8741738 ZPEIYUMLGKDPBB-UBFVSLLYSA-N 499.592 4.867 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(Cl)cc1 9380182 MHMUIPYPXPUSDI-JOCHJYFZSA-N 457.954 4.908 30 40 JJEB C=CCn1c(SCc2cn(-c3ccccc3)nc2-c2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1 9595185 OGEPVUNKRHVXMR-HXUWFJFHSA-N 491.642 4.511 30 40 JJEB COc1cc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCO5)cc2c1OCCO2 12889138 IBBBVVWYULHCCI-LJQANCHMSA-N 487.552 4.835 30 40 JJEB biogenic COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3onc(C)c32)cc1OC 13655496 JUEZNBMTVYQEPS-NSYGIPOTSA-N 476.529 4.976 30 40 JJEB CCN1C(=O)/C(=C\N/N=C/c2c(Cl)cc(Cl)cc2Cl)c2ccc(C3=NNC(=O)CC3)cc21 13776156 ZDCHSKDVZBLTQM-PLUCFIEASA-N 490.778 4.592 30 40 JJEB CCN1C(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)S/C1=N/c1ccc(C(=O)O)cc1 72189900 HGKUHFVNMFUIKK-QIHNDPBESA-N 491.363 4.788 30 40 JJEB COc1ccc(C)cc1/N=C1\SCC(C)(C)N1C(=O)COc1ccc2c(C)cc(=O)oc2c1 97980290 XTPYZKNBQFHQGE-LCUIJRPUSA-N 466.559 4.839 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1 100597687 PTYODWNAJUICSJ-NIYFSFCBSA-N 477.557 4.724 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=C2\c3ccccc3CN2c2ccc(C)c(C)c2)cc1 102947745 YJASKBLXNOSBOC-BYCLXTJYSA-N 475.614 4.941 30 40 JJEB N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)c1 222838541 VSXSYTIXYJZTQE-UHFFFAOYSA-N 476.341 4.683 30 40 JJEB CCOc1c(Br)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br 408763910 PZXQPKYKEMRFNH-QGMBQPNBSA-N 488.092 4.873 30 40 JJEB Cc1cccc(C)c1N=C1S/C(=C\c2ccc(O)c(I)c2)C(=O)N1C 408965198 UNECKJAIDDUJNV-NOPVENIWSA-N 464.328 4.847 30 40 JJEB C=CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC 409015048 AARPSLCIVOHUNY-VCHYOVAHSA-N 475.314 4.645 30 40 JJEB C#CCOc1c(Br)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 409106638 OJHAZFDTZZYARD-LICLKQGHSA-N 475.726 4.611 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409362777 SPVWPPXCTPONAD-LJQANCHMSA-N 463.607 4.611 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccccc1F 2792790 MZXFOCQFDIPJPJ-MWTRTKDXSA-N 455.551 4.829 30 40 JJEB Cc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C3CC3)nc3sc4c(c3c2=O)CCCC4)cc1 9508740 PEROTEJBQLPIME-RUZDIDTESA-N 478.643 4.535 30 40 JJEB CC(C)(C(=O)/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21)c1ccccc1 13306956 RGPKBSGRZUKVMQ-YYADALCUSA-N 481.337 4.998 30 40 JJEB N#Cc1c(N2CCN(C(=S)NCc3ccccc3)CC2)nc(-c2ccccc2)c2c1CCCC2 13756527 NINHEQCKTJYBCW-UHFFFAOYSA-N 467.642 4.696 30 40 JJEB C[C@H](Sc1nc(O)c(C#N)c(-c2ccccc2)n1)C(=O)Nc1ccc(N2CCCCC2)cc1 24754805 ZHCHAXNDTHECOH-KRWDZBQOSA-N 459.575 4.830 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1 27988012 JBHUQRQPJNFCRG-VWLOTQADSA-N 497.588 4.662 30 40 JJEB Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5F)CC4)o3)o2)c1 33011618 LOJMDHFWGRUILU-UHFFFAOYSA-N 486.503 4.795 30 40 JJEB C/C(=N/OCc1nc2c3c4c(sc3ncn2n1)CCCC4)c1ccc(Br)cc1 33157331 VGDYIBDYDIKKTR-ROTLSHHCSA-N 456.369 4.921 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1Br 59135160 QVKPCJHVYRYTKZ-RIYZIHGNSA-N 477.673 4.760 30 40 JJEB CCOc1c(Br)cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc1Br 59641018 UOEVQNBDBQTUKU-LSFURLLWSA-N 482.176 4.778 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3)cc2)c1 102711619 VDLVGVXWSVXOTO-UUALVTFQSA-N 484.596 4.947 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 102880896 XZUKYIVGCVHXLV-HOGKFDNTSA-N 493.903 4.664 30 40 JJEB Cc1c(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)c(=O)n(-c2ccccc2)n1C 102892652 HCRTUAVLNDJMHU-UVDRRRQGSA-N 499.954 4.764 30 40 JJEB O=C1NC(=S)N(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 408740130 IPYRXFAMYDDOKG-LSCMLXDISA-N 476.539 4.512 30 40 JJEB Cc1cc(/C=N\c2ccccc2I)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 408811371 LHECGOQHJFYYHI-KSEXSDGBSA-N 488.281 4.846 30 40 JJEB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3cccc(Br)c3)o2)cc1C 408879723 CRIPWCWRTYTBKW-WYMPLXKRSA-N 454.324 4.664 30 40 JJEB COCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2C)SC1=Nc1ccc(OC)cc1 408961943 VVQCQVKNOZTSTG-CMEWOCMCSA-N 451.592 4.854 30 40 JJEB C#CCOc1c(Cl)cc(C[C@H]2SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OC 409146732 SXQLEJRSPZFOIC-GOSISDBHSA-N 450.343 4.821 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1 409290902 NVPQJYBXPVEKAM-UHFFFAOYSA-N 493.317 4.837 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1 409352488 ZFZMLOBCOAJADI-INIZCTEOSA-N 469.998 4.648 30 40 JJEB N#CCN1CCC(c2cccc(Nc3nc(C(=O)N4CCCc5ccccc54)cs3)n2)CC1 585294484 RXCCJMJCSZRMKO-UHFFFAOYSA-N 458.591 4.578 30 40 JJEB COc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384838 NIFKUAIIVZOSPR-ZMOGYAJESA-N 479.290 4.625 30 40 JJEB CN([C@@H](c1ccccc1)c1ccc(F)cc1)S(=O)(=O)c1ccc(C#N)c(Br)c1 1666285121 SRBMNCXAQBMIHL-NRFANRHFSA-N 459.340 4.870 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccc(Br)cc1 673567 PFVFXEAOMBXPGM-UHFFFAOYSA-N 465.323 4.903 30 40 JJEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Br)ccc3OC)C(=O)N2C)cc1 2235820 LHTPCPPBXQOOSG-LMCHCYRTSA-N 475.364 4.868 30 40 JJEB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O 8396007 ZBDNESXYRNDKOQ-BFTVFPACSA-N 459.527 4.549 30 40 JJEB C=C(C)Cc1c(O[C@H](C)C(=O)NCCCOC)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8764261 VREMRDUVNXRWNC-GOSISDBHSA-N 483.568 4.631 30 40 JJEB biogenic Cc1ccc(Nc2nc(N/N=C3\C(=O)Nc4ccccc43)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C 8872897 LLWPWSLEBANJFK-UHFFFAOYSA-N 495.503 4.652 30 40 JJEB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(CO/N=C/c5ccccc5)nc4c32)cc1 9281412 WHQKNZUXDICIDI-VELKRQBGSA-N 479.496 4.675 30 40 JJEB N#CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@H]12 9299673 SSGJOVSIJVZNDN-LQDNNDEMSA-N 455.311 4.523 30 40 JJEB CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 9437035 QFWOVTFXQIXMCL-SANMLTNESA-N 469.537 4.841 30 40 JJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCCC)cc2)S/C1=N\c1cccc(OC)c1 9846384 JSSAHRKJUWLRIF-TYGLDRHGSA-N 453.564 4.630 30 40 JJEB N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1 11852827 UCEJIVQZMRQBOC-UHFFFAOYSA-N 499.552 4.565 30 40 JJEB COc1ccc(/N=C2/[C@@H](N3CCN(C)CC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)cc1 33435858 BISRRZAICLUVCV-DDXGQXFKSA-N 481.040 4.992 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(F)cc3)ccc2O1 102488099 OASQPLKHQBJACQ-IIHDFJPDSA-N 457.501 4.814 30 40 JJEB O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(C2CCCC2)C1=O)Nc1cccc([N+](=O)[O-])c1 105757582 MOJYKMWUGFVLFG-IPQBESIJSA-N 456.499 4.637 30 40 JJEB C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OCC)cc2)cc1Cl 408573553 TVCAMIHALFXTSV-OAQYLSRUSA-N 472.954 4.750 30 40 JJEB COc1cc(OC)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1Cl 408590295 OPBZOZDMCYJFBZ-HMCYSDTQSA-N 472.928 4.583 30 40 JJEB O=C(O)c1ccc(Cl)c(/N=C/c2cc(Br)cc(I)c2O)c1 409094078 CXZZBNUNHKOFOY-NGYBGAFCSA-N 480.483 4.862 30 40 JJEB O=[N+]([O-])c1ccc(COc2ccc(/C=N/Nc3ncccc3[N+](=O)[O-])cc2Br)cc1 409100173 VGLWFSQPMLTCCW-SSDVNMTOSA-N 472.255 4.686 30 40 JJEB Oc1cc(Cl)ccc1/N=C\c1cc(Br)cc(I)c1O 409104255 GXJWLCIZBSRZTD-FMQZQXMHSA-N 452.473 4.869 30 40 JJEB COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC#N 409300668 YAKWVWQOGMBBNK-UHFFFAOYSA-N 495.451 4.511 30 40 JJEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc([N+](=O)[O-])ccc1O 409301230 DGXMJZNNEJCBBT-UHFFFAOYSA-N 471.311 4.703 30 40 JJEB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)NCc1cccnc1 504439819 RYPQXZVEPYOORM-UICSCKNMSA-N 478.633 4.922 30 40 JJEB C=CCc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OC)c1O 1531292190 JAYOZUDIWIRGIF-AZRQGOPLSA-N 470.367 4.997 30 40 JJEB COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccccc2)cc1OC 1836163 XLTCCXQHRKCCTD-UHFFFAOYSA-N 458.534 4.635 30 40 JJEB biogenic CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccncc2)n1-c1ccc(CC)cc1 9663469 UILUECAMRHUQFF-UHFFFAOYSA-N 490.614 4.876 30 40 JJEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1 22706369 VNAZJTJGDYOIIF-VFNWGFHPSA-N 470.451 4.730 30 40 JJEB C=CCOc1c(Br)cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc1OC 59474912 NRBLJPLLASNUJE-UVHMKAGCSA-N 491.341 4.904 30 40 JJEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102482932 MISGFCNWVLDVBY-JBCNATCCSA-N 494.500 4.980 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(Br)cc3)ccc2O1 102662436 WWYCQIHGVSPWJE-QPAAHAPSSA-N 497.370 4.855 30 40 JJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1 102868643 QGMNYPIEFHEIOF-CZNAVJSXSA-N 469.537 4.685 30 40 JJEB CCN1C(=O)/C(=C/Nc2ccccc2)S/C1=N/Nc1ncc(CC(=O)Nc2ccccc2C)s1 104301874 ORHBTWLKIAHHFT-NMNBYYRSSA-N 492.630 4.864 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(C)c3C)c(OC)c2)SC1=S 408574965 NGLZNOPGFAEFSG-BKUYFWCQSA-N 468.600 4.717 30 40 JJEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c(C)n1-c1cc(Cl)ccc1Cl 408587418 FSHPDDWJVYGERL-QNDZETBZSA-N 454.357 4.788 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccccn2)c1C 409323591 OMJYITCGZFXAMG-UHFFFAOYSA-N 464.367 4.796 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC#N 1531263164 OKEHHOJRJDQBTO-BRJLIKDPSA-N 489.757 4.558 30 40 JJEB N#Cc1c(N[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2071610 XLTVRMNHBCTBAU-KRWDZBQOSA-N 473.769 4.945 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 8827764 GMZPNHXLYDPSAB-VWLOTQADSA-N 472.541 4.966 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 9007824 WZYRZRDNGLJOCN-AREMUKBSSA-N 492.616 4.960 30 40 JJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O 9437203 ACVSMOPVZLNMLF-OAQYLSRUSA-N 453.878 4.816 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccccc3F)nc(=O)c1[C@H]2c1ccncc1 9781064 IPXSLRIYXWGMTI-IBGZPJMESA-N 462.550 4.797 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)c1 20281344 SFYAOXOHXGJNON-JOCHJYFZSA-N 499.405 4.544 30 40 JJEB COc1cccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)c1 26456463 WFBYLUMOBYDRDV-CJAUYULYSA-N 455.514 4.684 30 40 JJEB C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)NCc1cccc(OC)c1 32945579 XFQJRXBUESWNGV-UHFFFAOYSA-N 480.634 4.758 30 40 JJEB COc1ccccc1C(=O)N1CCN(c2oc(-c3ccc(COc4ccc(C)cc4)o3)nc2C#N)CC1 33011587 CBJWGSCIGOQEEJ-UHFFFAOYSA-N 498.539 4.665 30 40 JJEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 95346146 PITMAVAPCBOBPD-NIYFSFCBSA-N 485.584 4.999 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 100974215 PKEVHGBRHPHASL-QUUARBKMSA-N 491.432 4.859 30 40 JJEB Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccs1 102932421 PDZUCMWLEDKOSV-NXLSWJSLSA-N 476.598 4.619 30 40 JJEB CCOc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)ccc1O 104066945 RYRKFAWYKPKLHS-SELCWUDQSA-N 456.907 4.527 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCc1ccncc1 118918664 JGJQZNDVUNQLFZ-NETBGATESA-N 478.633 4.922 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 409029755 BELPAXZURXWBPV-APUHAEHTSA-N 485.765 4.823 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1coc2ccccc2c1=O 717509 BSWUDWZNHPCJCI-WNSKOXEYSA-N 461.539 4.779 30 40 JJEB CN(C)c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 8872732 YCTQSCGPDOYQLK-PCLIKHOPSA-N 469.509 4.779 30 40 JJEB CCCCOc1cc(/C=C2\S/C(=N/S(=O)(=O)c3cccs3)N(CC)C2=O)ccc1OC 8951654 KJWAWTRNQNTHEW-FURWVBJJSA-N 480.633 4.617 30 40 JJEB N#Cc1c(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)sc2c1CCCCC2 9144590 QRNCRABVCQOUJG-JOCHJYFZSA-N 469.566 4.735 30 40 JJEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Br)c1OCC(=O)OC 9197568 VWIUHTABUXLZAL-NUGSKGIGSA-N 490.181 4.830 30 40 JJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9312141 JZVNTGDFVFPEML-NSYGIPOTSA-N 483.520 4.575 30 40 JJEB C=CCn1c(SCC(=O)N[C@@H](C)c2cc3ccccc3o2)nnc1[C@@H]1COc2ccccc2O1 9580285 ZPMQDOLRBRPSRL-AOMKIAJQSA-N 476.558 4.692 30 40 JJEB COc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCc1ccccc1C#N 9833686 DEZBGIDJLZUNPL-NUJZUDFISA-N 470.554 4.678 30 40 JJEB CC1(C)[C@H]2CC[C@]1(C)/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S1)C2 12393548 XXWMHCISGMYXJS-XRNKZFECSA-N 466.529 4.824 30 40 JJEB CC/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(OC)cc1)c1ccccc1 12652213 MLXSUXDGOHXTLW-BSYVCWPDSA-N 454.508 4.630 30 40 JJEB COc1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(Br)c1O 19808961 PJYYDZLAGOZOGP-JVWAILMASA-N 478.390 4.885 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C 24081462 REPVUEONNBETFO-QHCPKHFHSA-N 468.981 4.743 30 40 JJEB Cc1sc2ncnc(N/N=C/c3sc(N4CCOCC4)nc3-c3ccccc3)c2c1C 25422746 TXAMWZDKCHLWBB-BRJLIKDPSA-N 450.593 4.714 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccncc1 102703471 BPKZTSXFYURBBF-ONQGDUAMSA-N 499.611 4.733 30 40 JJEB O/N=C(\Cc1nc2cc(Cl)c(Cl)cc2nc1C/C(=N\O)c1ccncc1)c1ccncc1 104241363 JOYZNYDIRJRQAE-YAGSLNJISA-N 467.316 4.569 30 40 JJEB C#CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)O)cc1OC 408631032 BQUIHFUHGYPRRQ-ZHZULCJRSA-N 469.950 4.857 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 408779471 XEDFNJBJOIGRKO-QUYTYNJFSA-N 473.392 4.632 30 40 JJEB Cc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)c(I)o2)S1 408951365 IWFBJWJMBKSMET-GHXNOFRVSA-N 489.132 4.847 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OC 409008441 YOFCJZFVVUKROH-RGEXLXHISA-N 472.360 4.749 30 40 JJEB CCOc1cc(/C=N/n2c(S)nnc2-c2ccccc2)ccc1OCc1ccccc1C#N 409056346 DBFMXABWHBWVNY-JVWAILMASA-N 455.543 4.965 30 40 JJEB Cc1cc(N2CCOCC2)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409287821 ZQFJNKUWVJECDA-UHFFFAOYSA-N 464.525 4.837 30 40 JJEB CCOc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409308472 XTKYIEFZQTYNLF-UHFFFAOYSA-N 454.442 4.999 30 40 JJEB CCOc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409310287 TYSGKEWUUWUUSL-CYBMUJFWSA-N 473.327 4.862 30 40 JJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc2c1OCO2 409321146 GTJXRFBITSLAQU-UHFFFAOYSA-N 484.350 4.826 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cs1 1531242465 LXSTWAQMALIJKZ-UFWORHAWSA-N 455.175 4.818 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OCC)cc2)cc1 8860026 DSKSLHRCICOVSR-DEOSSOPVSA-N 456.498 4.828 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 9007990 YQRIPKUOBZYCNV-NPJIAGGLSA-N 480.605 4.638 30 40 JJEB CCOC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)C(C)(C)C)[C@@H]1c1ccc([N+](=O)[O-])cc1 9312613 HCYYIRCJIHTTLP-FAWUNYRSSA-N 473.529 4.651 30 40 JJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc(Br)c2)no1 12468633 BQCVCUNVKIFUCW-SFHVURJKSA-N 457.255 4.668 30 40 JJEB O=C(O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccccc3)S2)cc1 13424065 CZPDXUSYTJPCNY-HMHYKHAESA-N 473.554 4.588 30 40 JJEB C[C@H](Oc1ccc(/C=C2\S/C(=N\c3ccc(Br)cc3Cl)NC2=O)cc1)C(=O)O 13880963 ZOTWCBXSOMULFN-SYEOYNTFSA-N 481.755 4.846 30 40 JJEB COc1ccc([C@@H]2CCCN2CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)c(OC)c1 14076085 RBLANAABPBURKM-QHCPKHFHSA-N 450.583 4.885 30 40 JJEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OCc2ccc(C(=O)OC)o2)c(OCC)c1 24099065 QJQDDGAXXFKYIF-DEOSSOPVSA-N 462.502 4.796 30 40 JJEB COC(=O)c1cccc(C#Cc2cccc(NCC(=O)Nc3ccc(OC(F)F)cc3)c2)c1 30588168 SAVFDPQFAFVXMD-UHFFFAOYSA-N 450.441 4.525 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccccc2OC)cc1OC 35147223 RRZQVVIFJGSKSD-LLHNEZGQSA-N 499.563 4.933 30 40 JJEB CCCCCN(CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)[C@@H](C)CCC 48343196 DZVDJWUEULWEMI-FQEVSTJZSA-N 464.676 4.557 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1OC 59106047 RALNHEZVFUMCGM-MHWRWJLKSA-N 451.317 4.887 30 40 JJEB CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 102767409 CZXINPNTHRBICH-ZONZVBGPSA-N 497.551 4.797 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2ccc(CC)cc2)S(=O)(=O)c2ccccc2)c1 408628290 WAURBGKJFVIXAP-UHFFFAOYSA-N 450.560 4.648 30 40 JJEB Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1 409245825 ZLHVCFMEURMFBI-ZVHZXABRSA-N 468.582 4.921 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(C)c1 409342387 BTUWQWQUQALVEQ-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](C)NC(=O)c1ccccc1 409349742 RILOQEIUHRZTTM-GOSISDBHSA-N 463.607 4.809 30 40 JJEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(Br)c1 1010089 RETSREZOZMDDQQ-JXFKEZNVSA-N 468.347 4.697 30 40 JJEB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N(CCC#N)CCC#N)n2-c2ccccc2)cc1 3301140 LRZDKCZJVPDKHS-UHFFFAOYSA-N 472.618 4.980 30 40 JJEB Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1 8818052 LMNJJPLBWLLWGY-RUZDIDTESA-N 486.616 4.618 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(Cl)cc1 9043208 ABYAKNCRNXKXKK-HOGKFDNTSA-N 482.964 4.858 30 40 JJEB COc1cccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Br)cc4)ccc3C2=O)c1 9485072 WLERRHALUGSIOK-MTJSOVHGSA-N 487.327 4.842 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2Cl)nc2ccccc21 9546042 COILTCUFJNKNFQ-UHFFFAOYSA-N 493.054 4.637 30 40 JJEB COc1ccc(/C(C)=N\OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)cc1OC 12437189 FYHPLKCXRAWLAI-VYYCAZPPSA-N 451.552 4.566 30 40 JJEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)cc(I)c1OC 16688312 PULKACZPMSUMDD-VXLYETTFSA-N 453.305 4.754 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(Br)cc2)cc1OC 18196951 IEMUPXNCVJXXFB-XOBRGWDASA-N 496.361 4.853 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(F)cc1 20358364 VKZYKQZFVNZMHU-XMMPIXPASA-N 468.569 4.781 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cc2cccc(OC)c2o1 101191479 SYBNNFKRHZSYDP-UHFFFAOYSA-N 450.520 4.625 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C 103143828 KFKWUXAIILSWBO-AYWGPLOBSA-N 482.533 4.540 30 40 JJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702619 LVPNVPNZTMRFFT-NRFANRHFSA-N 471.937 4.520 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCC 408802574 YYPKWUQYCASTQI-RIYZIHGNSA-N 493.730 4.724 30 40 JJEB C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O 409045286 FZUMAPNKZDCTFV-NTUHNPAUSA-N 484.122 4.979 30 40 JJEB C=CCOc1c(I)cc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc1OC 409092581 XDICHEDLCZGUPD-AQHIEDMUSA-N 477.224 4.724 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc(OCC)c1OC 409165690 AYCHAVFOTZMINC-KGENOOAVSA-N 466.559 4.806 30 40 JJEB COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc(Cl)c(Cl)c1 409354920 BBZZLUSZAWWEIT-UHFFFAOYSA-N 470.312 4.879 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2cccc3ccccc23)c([N+](=O)[O-])c1 409361051 PUZIXWGSCRESJU-UHFFFAOYSA-N 466.453 4.625 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2F)cc1OC 1104756 OMHMSRQXQUHBEP-QFIPXVFZSA-N 467.518 4.725 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 3098507 IRCOOKZKVZAVDN-CRICUBBOSA-N 495.959 4.620 30 40 JJEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1 12561828 KUXPQIBIRQBBJY-DHRITJCHSA-N 494.451 4.869 30 40 JJEB N#Cc1ccc(CN2CCN(C(=O)Cc3csc(-c4c(Cl)cccc4Cl)n3)CC2)cc1 13068394 BXEICVNJVLHSDE-UHFFFAOYSA-N 471.413 4.875 30 40 JJEB COc1cc(/C=C2\Oc3c(ccc4c3CN(c3ccccc3F)CO4)C2=O)cc(OC)c1OC 13687400 QLNDZCCMAVAASZ-FBHDLOMBSA-N 463.461 4.824 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(C)cc1 14134135 CAHOSAWEGPTLAR-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@H]2c2ccc(F)cc2)cc1 16732210 ZAAPBULESVZAEX-IBGZPJMESA-N 466.490 4.585 30 40 JJEB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C/C(O)=N/c1nc(-c2c[nH]c3ccccc23)cs1 22194293 WZFKECNHWPYHNQ-UHFFFAOYSA-N 491.573 4.611 30 40 JJEB C[C@@H](C(=O)N(C)C/C(O)=N/c1ccccc1C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2)CC1 22929781 PWUNCQXOEGVZRH-KRWDZBQOSA-N 496.961 4.612 30 40 JJEB C/C(=N/Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccccc1OC(F)F 33567432 AKDUSJYQLJGUSD-OYKKKHCWSA-N 476.461 4.833 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(C)cc1 102874228 QZBDOHGHXKPOQM-CJJGVWJISA-N 471.553 4.951 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 102878415 MHHFCYASJXAFNH-WOOAAIBNSA-N 499.932 4.956 30 40 JJEB N#Cc1cc(I)c(OCc2ccccc2Cl)c(I)c1 226364266 DBCQGIZVPKLVIS-UHFFFAOYSA-N 495.485 5.000 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc(C(=O)O)cc2)c1C 408796539 YNPNZKNSUBWFDF-HSZRJFAPSA-N 468.509 4.534 30 40 JJEB CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OCC(N)=O)c2)C2=C1CC(C)(C)CC2=O 409266211 PEZGAUYNOOYLAW-UHFFFAOYSA-N 464.606 4.646 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c(Br)c1 409293447 YOEQPQGMNBHSRH-UHFFFAOYSA-N 479.172 4.899 30 40 JJEB C=C(C)Cn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2256421 RFHOSGXFCGDVTH-UHFFFAOYSA-N 463.647 4.959 30 40 JJEB N#CCCN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1 2646613 KNPRSBGXJWSLFW-UHFFFAOYSA-N 483.553 4.702 30 40 JJEB CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)NCc4ccccc4)nnc3c2CO1 9581109 MOCIVRIYMKCFKP-UHFFFAOYSA-N 498.612 4.604 30 40 JJEB C=C(C)CSc1nnc(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)s1 12760899 FLBVONFQFKYVTF-OAHLLOKOSA-N 498.721 4.500 30 40 JJEB CN1C(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(I)cc1 13892734 SVHWSRJVXMFVRW-VGLIXDPASA-N 499.761 4.535 30 40 JJEB Cc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3-c3ccc(C#N)cc3)no2)cc1 22977071 HYHYFLXQTAXKAM-UHFFFAOYSA-N 451.511 4.908 30 40 JJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 101294085 SWYRSGNVZXZKFV-CJJGVWJISA-N 492.616 4.804 30 40 JJEB C=CCOc1c(Br)cc(/C=C(\Sc2nnc(CC)o2)C(=O)O)cc1Br 408631865 MLEOCPJFRJBNIN-WQLSENKSSA-N 490.173 4.940 30 40 JJEB CCOc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 409123564 CSEYDGZDRCPQMD-UHFFFAOYSA-N 499.523 4.749 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCC 409158719 YNOOANXXKGREAJ-NDENLUEZSA-N 497.370 4.968 30 40 JJEB O=C(O)c1cc(C(=O)O)cc(-c2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)o2)c1 409408546 YJFJTMWIXFMHJO-UHFFFAOYSA-N 479.448 4.602 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(N2CCCC2)cc1OC 1531303327 AKWYGQYXEOLQCW-CVKSISIWSA-N 499.409 4.611 30 40 JJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(I)cc1 2055269 UJZMGCCBRGDRMM-FQEVSTJZSA-N 479.358 4.993 30 40 JJEB CN1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)S/C1=N\c1ccc(N2CCOCC2)cc1 8396159 BPRQSMHENKSILB-KKOPTWAASA-N 470.554 4.889 30 40 JJEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(OCCC)c(C)c3)ccc21 9167228 FHYFGTHXUSCRBV-UHFFFAOYSA-N 458.580 4.522 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(C)cc2)c([N+](=O)[O-])c1 13882287 RMQLOZWPORAHMC-XMMPIXPASA-N 462.502 4.623 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccc(Br)cc1 14081388 KTTIOZQHISSLHM-UHFFFAOYSA-N 459.369 4.633 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2 19830825 QTTISCKOEKCILQ-WAIKUNEKSA-N 451.906 4.603 30 40 JJEB C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2cccc(Br)c2)c1=O 28538649 NCWISTAIUVBENO-UHFFFAOYSA-N 489.395 4.640 30 40 JJEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc1 102644460 CNHDSVWQPPIAJS-YJBPAFNHSA-N 462.590 4.507 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2cccs2)cc1 102881882 BKKSZKCUCYDCOC-SELCWUDQSA-N 498.582 4.715 30 40 JJEB COc1ccccc1OCc1nc(SCc2ccc(Br)cc2)nc(N)c1C#N 223691706 ICRPASJQPOGCJZ-UHFFFAOYSA-N 457.353 4.573 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 226662273 JYERSMPVHFFJDZ-HMQLFZGXSA-N 455.945 4.730 30 40 JJEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409287156 YXARVRPMDYPTPL-QGZVFWFLSA-N 497.507 4.641 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1cc2cc(Cl)ccc2o1 409357117 IWHQYZACEFSFMY-UHFFFAOYSA-N 468.922 4.960 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1cccc2ccccc12 1528849656 HUSZMYBYCYCRQN-CNPJUNRQSA-N 478.548 4.814 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC)cc1OC 1531259001 RHUQCFAOPUYCAV-ZGUVFNMESA-N 474.355 4.581 30 40 JJEB COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)c1 2426231 LYVOABUBYRJYML-RWPZCVJISA-N 485.569 4.507 30 40 JJEB C=CCn1c(COc2c(C)cccc2C)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303700 UJTNWLUZEBATLH-QGZVFWFLSA-N 466.563 4.508 30 40 JJEB C=CCc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(CC)SC3=NC2=O)cc1OC 9310103 VUZJGCZVFJNMDL-ZKWSLEOOSA-N 490.585 4.911 30 40 JJEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9340016 CUAPBWOCGBEDLI-SBXHHDGASA-N 483.008 4.607 30 40 JJEB COc1cc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(OC)c1OC 12409827 DEKWPOHLNHIAFT-LRTDBIEQSA-N 482.924 4.728 30 40 JJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(OC)cc1 14083161 KSYLGODTEBGGQR-UHFFFAOYSA-N 465.604 4.682 30 40 JJEB COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nc(O)c21 16973132 BDFGECNOTCTIAD-FQEVSTJZSA-N 490.541 4.956 30 40 JJEB O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)o2)cc1 18099235 KHLQYFDWRZQNDC-GYOGRMKZSA-N 488.499 4.871 30 40 JJEB CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(I)cc2)C2=C(CCCC2=O)N1 19536054 ARMVIPCNBUJJTC-FQEVSTJZSA-N 477.342 4.745 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1 20193091 OFLXJZCVJGCVDK-QFIPXVFZSA-N 456.970 4.659 30 40 JJEB CCCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(C)c(C)c2)n(C)c1=O 101462151 NNTHBQXGRSDDRA-SFHVURJKSA-N 451.615 4.662 30 40 JJEB COc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102877908 WBAHCJNQQFWYOB-LFVOPCPISA-N 450.447 4.663 30 40 JJEB CCOC(=O)[C@]1(C#N)[C@H](c2ccco2)[C@@H](C(=O)c2ccc(OC(C)=O)cc2)N2c3ccccc3C=C[C@@H]21 253487016 CTCYTGUEYIQDTL-JMDODURXSA-N 496.519 4.529 30 40 JJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c(C)n1-c1cc(Cl)ccc1Cl 408587411 FSHPDDWJVYGERL-FBQAXUCLSA-N 454.357 4.788 30 40 JJEB CC[C@@H](C)Oc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)[nH]c(=Nc2ccccc2)[nH]1 408603500 RJFUTTDTFYEJHZ-RTMGKINMSA-N 453.550 4.826 30 40 JJEB C#CCOc1c(Cl)cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OC 408869050 RBPYPEFSPOBUAH-UHFFFAOYSA-N 486.911 4.944 30 40 JJEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 408885674 DROSESOJPVXOQW-WYMPLXKRSA-N 490.925 4.564 30 40 JJEB Oc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1I 409099798 LQNBKKORSGNOLM-DENHBWNVSA-N 486.029 4.619 30 40 JJEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)C2=O)s1 409336527 OVFFWPNYYYHVGD-GHBQDARPSA-N 476.583 4.978 30 40 JJEB COc1cc(N2CCCC2)c(OC)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409404807 MCEVXXHVZRJSJM-UHFFFAOYSA-N 454.530 4.563 30 40 JJEB C=CCOc1ccc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1OC 1531149780 JRHPHMOHHOLFJR-ZVHZXABRSA-N 456.340 4.567 30 40 JJEB CC(C)c1ccc(-n2c(=O)/c(=C/c3ccc(OC(F)F)cc3)s/c2=C(/C#N)C(=O)C(C)(C)C)cc1 3248660 KCNUELUKSGNUPT-RXGDTHHRSA-N 496.579 4.742 30 40 JJEB Cc1cccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3F)C(=O)N2CC(C)(C)CN(C)C)c1C 3310109 NGNNDTYWELQACQ-YRUIYKTESA-N 484.641 4.991 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(OC)c1 4787969 CGFOBBSKFYKKAR-IGUJJWBZSA-N 481.589 4.574 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2F)cc1 6195144 FARMIPUSBZICOF-QHCPKHFHSA-N 475.472 4.794 30 40 JJEB N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(/C=C/c4ccc(Cl)cc4)ccc(=O)n2C3)cc1 8296344 DFKUMPLXYPRWOD-XSFJZEEFSA-N 455.945 4.803 30 40 JJEB biogenic,in-vitro CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 9008702 LPEPJVRQLACXSF-YDJIHCHBSA-N 465.352 4.896 30 40 JJEB COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccccc2)cc1 9553426 SWHYWJHTZGYAKX-HMHYKHAESA-N 489.553 4.554 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCc3ccccc32)ccc1Cl 12770137 VEAZYCPHRFMCJM-UHFFFAOYSA-N 452.963 4.924 30 40 JJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc(OCc3ccc(Br)cc3)c1)[C@H]1C=C[C@H]2CC1 100237032 OKFGFBGPIXKHNH-OAUYOWIPSA-N 465.347 4.559 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OCc2ccccc2)c1 102514385 HRBHLIJLIAYKEB-ZLYDLHQSSA-N 499.563 4.657 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102525854 VILDULPFZJZFPV-MRJHHRETSA-N 487.493 4.839 30 40 JJEB Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 102549972 ZLDMUZBQAVTVBS-ONQGDUAMSA-N 491.547 4.986 30 40 JJEB Cc1ccc(CN(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 226014857 OTPHFMBGHCPVEF-UHFFFAOYSA-N 473.598 4.688 30 40 JJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1CC=C 408773089 SPOWTFSMPCCMEL-CPNJWEJPSA-N 481.346 4.717 30 40 JJEB CCCN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)S/C1=N\c1ccc(C)cc1 408909782 DZFHBUGSXDTHDJ-MDIFQPDJSA-N 454.548 4.871 30 40 JJEB COc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)c(Br)c(Br)c1O 408978788 KEDQUTCBIDMTRR-UHFFFAOYSA-N 475.140 5.109 30 40 JJEB CCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OCC 999001 LGONKXUTHXXDKD-HXUWFJFHSA-N 459.340 4.601 30 40 JJEB C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 2704340 TUGOMORXGLMSFJ-VWLOTQADSA-N 467.477 4.832 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1cccs1 2758792 SWIJNQFWJWRKED-NPMXOYFQSA-N 457.979 4.953 30 40 JJEB Cc1c(Br)c(O)c(Br)c(O)c1/C=N/n1c(-c2ccccc2)n[nH]c1=S 3043755 LIIOXXPNLAVAQU-FBCYGCLPSA-N 484.173 4.735 30 40 JJEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)C(C)(C)C)c1 3288326 LOOSPGGIDPJAET-UHFFFAOYSA-N 483.508 4.859 30 40 JJEB C/C(=N\OC(=O)c1cccc(Br)c1)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 8955701 QWKJCAQZSWHYMR-DZIBZFBXSA-N 469.335 4.710 30 40 JJEB Cc1cc(C)cc(/N=C/c2cc(I)cc(I)c2O)c1 12445694 NDHAJVLQLHCJMW-QGMBQPNBSA-N 477.083 4.969 30 40 JJEB Cc1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2/N=C/c2ccc3c(c2)OCCO3)c1 12531473 PCSNJZBQQRYBBY-RPWWFLSFSA-N 498.564 4.742 30 40 JJEB C=CCn1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C(=O)OCC)c2nc3ccccc3nc21 13304388 KUSBHPUYGYBQBU-UHFFFAOYSA-N 479.880 4.761 30 40 JJEB N#CCc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1 14017751 DNTSWONHZLKALD-XMMPIXPASA-N 456.933 4.867 30 40 JJEB Cc1cc(SCC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c(C)cc1Br 15275724 BTCOKBOZHFLHEN-UHFFFAOYSA-N 479.371 4.787 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=S)N(CN3CCN(c4cccc(C)c4)CC3)C2=O)cc1 20064533 HKJVCFFAAQYKLG-HAVVHWLPSA-N 465.644 4.541 30 40 JJEB N#Cc1ccc(CN2CCCN(C(=O)c3cnn(-c4cccc(Cl)c4)c3C(F)(F)F)CC2)cc1 25621185 NXBVNAZADHZGNF-UHFFFAOYSA-N 487.913 4.764 30 40 JJEB COc1cc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)cc(OC)c1OC 32984260 KWCXSEFVMIVMQK-UHFFFAOYSA-N 479.554 4.979 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(O)c(OC)c3)c2c1 35164932 XOHKBRXDDVSNIC-SANMLTNESA-N 498.535 4.712 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccccc1F 102557845 UCECTPQPSJGOAW-VSUDMRMVSA-N 469.553 4.705 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccc(C)cc2)nc1C 102705591 QCFFJNMTZAFAFV-NHFXJNLRSA-N 492.553 4.572 30 40 JJEB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1)c1ccccc1 222858832 CKHLQGBPEFPJLF-FQEVSTJZSA-N 473.598 4.853 30 40 JJEB C=CCOc1c(Br)cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1OCC 409076607 BBDYIMKLWGKORX-RQNDZEIBSA-N 484.437 4.793 30 40 JJEB CCOC(=O)c1ccc(NC(=S)N2CCS[C@H]2c2ccc(C#CC(C)(C)CO)s2)cc1 2728001 WGCGMDURJFNCAI-FQEVSTJZSA-N 474.673 4.739 30 40 JJEB C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3nnc(C(C)C)s3)nc21 2746303 HKERDHOGNOALBA-OAHLLOKOSA-N 453.597 4.650 30 40 JJEB COc1cc(/C=N/OCC(=O)N2CCc3ccccc32)ccc1OCc1ccc(Cl)cc1 3273604 VEGBHGPCEZJABZ-JFLMPSFJSA-N 450.922 4.867 30 40 JJEB CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 4788004 GRPSTGVYAYQQKG-UIDQEFQQSA-N 481.589 4.574 30 40 JJEB COc1cc(Cl)cc(/C=N/Nc2nc(Nc3ccc(Cl)cc3)nc(-n3nc(C)cc3C)n2)c1O 8384987 ZBPVGUDAMZLNIP-OPEKNORGSA-N 499.362 4.885 30 40 JJEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(N(C)C)cc3)c3nc4ccccc4nc23)cc1C 8818459 WVKNOGIGDZJXBL-OKCVXOCRSA-N 477.572 4.984 30 40 JJEB C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)ccc1O)c1ccccc1 9019850 QYXXKZAAMLEXCB-BVRXZJNESA-N 491.345 4.688 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 9413048 CGJVIUKPOVSPJA-HFJWLAOPSA-N 482.536 4.748 30 40 JJEB CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)OC)c(Cl)c3)S2)cc1 14008686 NWKZXULYEFCMRZ-LICLKQGHSA-N 481.357 4.836 30 40 JJEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@@H](Sc1ccccc1)c1ccccc1 34888552 GXTIJLWYEYWQRM-QHCPKHFHSA-N 465.600 4.629 30 40 JJEB CCCCCCCCN1C(=O)/C(=C/c2c(N3CCCC3)nc3ccccn3c2=O)SC1=S 95927323 HIIGAYJAIOFGLK-ZPHPHTNESA-N 470.664 4.856 30 40 JJEB COC(=O)c1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1 100006089 XSRBJLJSEHRARP-FAJYDZGRSA-N 481.537 4.816 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](C)NC(=O)c1ccccc1F 107985320 OJOPAWCHPXFEMC-KRWDZBQOSA-N 481.597 4.948 30 40 JJEB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1Br 408733016 CURFOPDSZJHPLL-ZQFKLAOWSA-N 472.338 4.507 30 40 JJEB C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccc(C)c(Cl)c2)C1=O 408815881 VNNFNEOZCAFPRM-XSFVSMFZSA-N 460.942 4.645 30 40 JJEB CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCc1ccccc1C#N 408990352 XDCHOTVLHWZINR-IWIPYMOSSA-N 495.535 4.765 30 40 JJEB C=CCOc1c(Br)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC 409042814 CVQHVBICOBRRDZ-FINSYCMTSA-N 453.152 4.736 30 40 JJEB NC(=O)Cn1cc(/C=C2\SC(=Nc3ccccc3)N(CCc3ccccc3)C2=O)c2ccccc21 409384405 AYLIKKSLNITDLJ-LGSKZASQSA-N 480.593 4.973 30 40 JJEB CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(O)cc2)nc1C 702935 ONILDDAGWAPUOG-FQEVSTJZSA-N 474.494 4.889 30 40 JJEB C=CCn1c(SCCCCN2C(=O)c3ccccc3C2=O)nc2sc3c(c2c1=O)CCCC3 2267168 YWGARMIIORELHK-UHFFFAOYSA-N 479.627 4.691 30 40 JJEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1OC 3630938 XVZDNOPWKYPALT-NRFANRHFSA-N 475.570 4.644 30 40 JJEB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C2=O)cc1 8396158 MEMVGLZHGPFOAA-XKZIYDEJSA-N 473.510 4.892 30 40 JJEB COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(C(=O)O)c2)C2=C1CC(C)(C)CC2=O 8396223 JHHWJJXNWWTUFY-UHFFFAOYSA-N 481.589 4.725 30 40 JJEB Cc1cc(C)nc(NC(=NC(=S)Nc2cccc(C)c2C)NC2CC(C)(C)NC(C)(C)C2)n1 8776578 YZVQPBPPPUWUPB-UHFFFAOYSA-N 467.687 4.774 30 40 JJEB N#Cc1c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)sc2c1CCCCC2 9144589 QRNCRABVCQOUJG-QFIPXVFZSA-N 469.566 4.735 30 40 JJEB COc1ccccc1-n1c(C)c(C)c2c1ncn1nc(CO/N=C/c3ccccc3Cl)nc21 9304452 IVDSHHZQDXWUGJ-KKMKTNMSSA-N 460.925 4.898 30 40 JJEB CCOc1ccccc1-n1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1cccnc1 9492052 SZVHJPBBPYXMIN-SFHVURJKSA-N 476.606 4.551 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2)cc1Cl 16733435 XGDDIRMUURUQFD-JOCHJYFZSA-N 456.970 4.659 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2ccnc3ccccc23)cc1OC 18200584 MMADDGNOYKMTBL-IQMFZBJNSA-N 468.513 4.639 30 40 JJEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 19997284 VQHWIFWNELUCHP-XMMPIXPASA-N 483.008 4.764 30 40 JJEB N#CCCN(C(=O)COC(=O)CSCc1ccc(Cl)c(Cl)c1)c1ccccc1F 21238621 ZBJWIKFRVINNJH-UHFFFAOYSA-N 455.338 4.856 30 40 JJEB O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl 32635053 WDEUQBWPVSCXHV-YJTAGZIMSA-N 461.436 4.565 30 40 JJEB CN1/C(=C\C(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)C(C)(C)c2ccccc21 32666370 UCZGMTZGWYDTJT-JYRVWZFOSA-N 454.741 4.661 30 40 JJEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1 102514281 QMXJTHDPRTVFQB-NPJIAGGLSA-N 484.552 4.772 30 40 JJEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccnc3)sc2c1 102771474 NQEBRQKVMMTXFO-JEFHYQBXSA-N 483.549 4.949 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1C 102879077 DIHYVADPYMNWRM-CJJGVWJISA-N 486.568 4.779 30 40 JJEB CCOc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc(Br)c1OCC 408723878 XUSABGIGIRCWGF-BHGWPJFGSA-N 476.396 4.779 30 40 JJEB Cc1ccc(S(=O)(=O)NCc2ccc(/C=N/c3ccc(Br)cc3F)o2)cc1 408781477 AVIAJYIONOEQGJ-SSDVNMTOSA-N 451.317 4.719 30 40 JJEB CCOc1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc(Cl)c1OC 408893552 CEOBBVHUEXZWRM-UHFFFAOYSA-N 459.970 4.807 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(O)c(I)c3)S2)c(C)c1 408961136 AKMKFONQJSKOSO-SXGWCWSVSA-N 450.301 4.505 30 40 JJEB O=C(COc1c(Br)cc(Br)cc1/C=N\O)Nc1ccc(Cl)cc1 409248918 HXSMKUCLXIMBNW-GXHLCREISA-N 462.525 4.691 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1 409280785 MDANFKTXQSVVPQ-UHFFFAOYSA-N 493.317 4.837 30 40 JJEB CC(=O)O[C@@H]1C[C@@H]2[C@H](/C=C(\C)C(=O)[C@]3(O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@H]3/C=C/1C)C2(C)C 514288217 WTURHHSEHGCTBS-OBRGXZIDSA-N 480.601 4.668 30 40 JJEB biogenic,in-vitro CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 863426 CEBHQHDTSCPOPF-IBVKSMDESA-N 461.558 4.937 30 40 JJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCC(C)C)c1 3559972 ZVMNIZGAUGWGPD-UHFFFAOYSA-N 450.988 4.506 30 40 JJEB COc1ccc(NC(=O)CC/C(CC(=O)c2ccco2)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 5889381 VBTCEGMIRORDEZ-XYGWBWBKSA-N 495.448 4.564 30 40 JJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 6137175 WSPJNHGSWWICHJ-HSZRJFAPSA-N 461.518 4.846 30 40 JJEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(C(C)C)cc3)oc12 9046607 CEACRKDJZAHIER-NXLSWJSLSA-N 476.573 4.938 30 40 JJEB CCCC/C(=N/N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S1)c1ccccc1 9059180 FDNCQWGWJCYQHP-KQAYJTRBSA-N 487.423 4.960 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 9292598 XCFITRNXDWEDBL-DWXRJYCRSA-N 484.552 4.972 30 40 JJEB O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 13118820 JDBRXFJMLYAODI-IBGZPJMESA-N 480.274 4.535 30 40 JJEB COc1ccc(/C=C2\Oc3c(ccc4c3CN(c3ccc(F)cc3)CO4)C2=O)c(OC)c1OC 13685248 AXZYFKSPGWBKCL-UUYOSTAYSA-N 463.461 4.824 30 40 JJEB Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)o1 33011638 WGDOZDKVQWDRAT-UHFFFAOYSA-N 486.503 4.795 30 40 JJEB CCCCCCCCCCCCCCCCOC[C@H](COS(C)(=O)=O)OS(C)(=O)=O 100310191 UHSKKATYJIRNMY-OAQYLSRUSA-N 472.710 4.805 30 40 JJEB C=CCN1C(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)S/C1=N/S(=O)(=O)c1cccs1 100974388 DOBVSGTUIWFCFD-JPHOTLTJSA-N 485.656 4.750 30 40 JJEB C=CCOc1ccc(NC(=O)C2(C)COC(c3ccc(OC)c(OC)c3)OC2)cc1C(F)(F)F 225954056 ACIGXVOZSVFXAW-UHFFFAOYSA-N 481.467 4.978 30 40 JJEB COc1cc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)cc(Br)c1O 408743753 XXFXPPRTVFNZIM-AUWJEWJLSA-N 484.169 4.817 30 40 JJEB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N 409245077 NBLZCRUWCAFXKZ-ZVHZXABRSA-N 467.525 4.937 30 40 JJEB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)ccc1OCc1ccccc1C#N 409254223 WGFPAXDPXNERCR-HYARGMPZSA-N 452.532 4.609 30 40 JJEB C=CCOc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409286472 YRWGNDKNTGBOQN-UHFFFAOYSA-N 491.729 4.730 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c(Cl)c1 409305972 XVPASDHOBLIBPM-UHFFFAOYSA-N 480.149 4.813 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409364831 MRGHBEDPWXLPDQ-QFIPXVFZSA-N 481.597 4.770 30 40 JJEB C=CCn1c(SCC(=O)N2c3ccccc3C[C@H]2C)nc2scc(-c3ccco3)c2c1=O 2616820 KPOWHMDFZWRVPX-OAHLLOKOSA-N 463.584 4.974 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12)C31CC1 4046331 JNSKLVUFVXHNGV-BVMOHQDDSA-N 455.945 4.874 30 40 JJEB CCN1C(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)S/C1=N/S(=O)(=O)c1ccccc1 6147650 FDAJWLWMCKCSCQ-NHLBNVDOSA-N 467.616 4.522 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C 8922239 FIJYBGMWUGEJIE-DEOSSOPVSA-N 464.606 4.831 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 9124424 QRZSIYYMOIGMID-QRQCRPRQSA-N 474.538 4.814 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccccc1F 9233008 JJSNBVCOBSGBNM-ZHHPLPSFSA-N 480.536 4.734 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccccc1 9463980 FMOKZJPDGHPHNK-RUZDIDTESA-N 457.526 4.799 30 40 JJEB CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccnc2)cc1 18151840 GRJZNHLPYSYSJP-OAQYLSRUSA-N 478.346 4.693 30 40 JJEB CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(OC)cc1)[C@H](C)c1ccc(C#N)cc1 40135385 NMCIXNDCYVBTAB-HXUWFJFHSA-N 455.562 4.868 30 40 JJEB O=C1C(=O)N(c2ccc(Br)cc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1 101075849 FEODSMOCPFXPPK-YDJIHCHBSA-N 479.286 4.984 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OC 102726947 ZRMPAYZTFFYZAR-ZHHPLPSFSA-N 476.529 4.924 30 40 JJEB CCOc1ccc(/N=c2/scc(-c3ccc4c(c3)NC(=O)CO4)n2/N=C/c2ccc(C#N)cc2)cc1 102960001 FGTLWZZGBIBGTQ-COPFFGQDSA-N 495.564 4.932 30 40 JJEB NC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3)N(CCCc3ccccc3)C2=O)cc1 408962393 IBBOEHUYAXALJZ-OOBWJGTRSA-N 471.582 4.788 30 40 JJEB CCOc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)ccc1OCC#N 408993654 WYQMCXNQKVHWPC-UHFFFAOYSA-N 483.549 4.736 30 40 JJEB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc23)C1=O 409068627 BHOPLJXKDIEMGF-OHHQFBAHSA-N 472.522 4.888 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O 409081735 KYAKRRPTXDUUEC-STZFKDTASA-N 460.555 4.647 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(C)c1C 409288276 FQDUCCYELDDAED-UHFFFAOYSA-N 453.384 4.821 30 40 JJEB COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OC(C)C 409296037 GWAHQTKBZGOUCY-UHFFFAOYSA-N 464.747 4.799 30 40 JJEB COC(=O)COc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1 409302699 FDAMGUHWCQCMHT-UHFFFAOYSA-N 487.899 4.897 30 40 JJEB C#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409303279 HWKJEXCOHUJCQL-UHFFFAOYSA-N 492.413 4.885 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409345734 NHBGRRUBCGLQKQ-QHCPKHFHSA-N 477.634 4.939 30 40 JJEB N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1ccc(F)cc1Br 662260 GCSSQNYFDDNGAI-UHFFFAOYSA-N 486.322 4.981 30 40 JJEB CC[C@@H](C)[C@@H](NOC(=O)C(C)(C)C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1 2124006 AJDZETJDTSOYAU-OPAMFIHVSA-N 467.518 4.999 30 40 JJEB biogenic C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccccc2)c2nc3ccccc3nc12 2361336 QRMMIYQBYIBOFS-UNIYSIPVSA-N 462.557 4.800 30 40 JJEB N#CCCN(C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1F)c1ccccc1 2623836 UGRWSDWWLKHKSP-UHFFFAOYSA-N 458.522 4.507 30 40 JJEB Cc1c(S(=O)(=O)CCNC(=O)Nc2ccccc2C#N)c2ccccc2n1Cc1ccc(F)cc1 8808605 QFYCTFIOOMBGPN-UHFFFAOYSA-N 490.560 4.604 30 40 JJEB CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccccc1 9328907 GHMTURSMRXSRMZ-CZNAVJSXSA-N 470.569 4.639 30 40 JJEB O=C(O)CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1cccnc1 9425271 RWQGMRKFRYWTLL-GDJIYFAZSA-N 485.515 4.986 30 40 JJEB CNC(=O)[C@@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2cccc(C(F)(F)F)c2)S1 9763272 BJKCMIHLGNDQQK-KOBRTSCRSA-N 469.916 4.669 30 40 JJEB C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCN(c4ccccc4)CC3)c(=O)oc2c1C 12324879 XVVDASNNMKCBPJ-UHFFFAOYSA-N 460.574 4.646 30 40 JJEB C/N=c1\scc(-c2ccc(Cl)cc2)n1/N=C/c1ccccc1I 12621090 AXXLYZMKVMZWGM-OINPPHAGSA-N 453.736 4.887 30 40 JJEB O=C(C[N+]12CC[N+](CC(=O)c3cccc4ccccc34)(CC1)CC2)c1cccc2ccccc12 16526236 RZQHGJZXQHNVRR-UHFFFAOYSA-N 450.582 4.719 30 40 JJEB CCOC(=O)C1=C(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)S[C@@H]2CCCC[C@@H]12 16682571 QBNLIJGSCPBYPA-XKDFWTFFSA-N 455.330 4.562 30 40 JJEB COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)ccc1OCCC(C)C 16713643 PMQZHFBXOHKTSJ-SANMLTNESA-N 494.632 4.959 30 40 JJEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3cccc(Br)c3)cc2)cc1 20368069 CMCZMOHSBCLPHI-OEAKJJBVSA-N 459.365 4.649 30 40 JJEB C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 33655485 KITLVTRBKFQORQ-AWEZNQCLSA-N 457.943 4.809 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F 33732757 WCNKAVSNSVYZKW-QGZVFWFLSA-N 481.597 4.948 30 40 JJEB COc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(Br)cc3)c3ccccc3C2=O)cc1 100822181 QOKTWKCRRKZGFL-QLYXXIJNSA-N 497.370 4.828 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccc(Cl)cc2)nc1C 102799857 DGCCWCWGRQOFAV-IBOXJLQUSA-N 472.906 4.501 30 40 JJEB COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1 102926472 KLFDLJOKNIHHKS-IIHDFJPDSA-N 455.510 4.641 30 40 JJEB C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 105793533 MICTWINNLRJFMX-IWIPYMOSSA-N 499.548 4.681 30 40 JJEB COc1cc(/C=C2\S/C(=N\c3cccc(C)c3)NC2=O)ccc1OCc1ccc(C(=O)O)o1 106380552 JZIFASUDXZDOFV-MTJSOVHGSA-N 464.499 4.765 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1 170233605 QCUQNCDEYXTGMQ-HXUWFJFHSA-N 458.352 4.843 30 40 JJEB COc1cc(/C=N\O)cc(I)c1OCc1ccc(Cl)cc1Cl 226364218 ZAAUKQVLWSVCNG-GXHLCREISA-N 452.075 4.994 30 40 JJEB C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O 408814840 SKWSOWPUHFTNSE-XQNSMLJCSA-N 486.911 4.597 30 40 JJEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O 408995840 FEVJXIGQCWLZTJ-JLPGSUDCSA-N 486.499 4.720 30 40 JJEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)O 409291165 CDVIRBZISZARRH-GOSISDBHSA-N 489.572 4.915 30 40 JJEB CCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OC)c(OC)c2)C2=C1CCCC2=O 2602899 MRJQASAWCHYTCG-UHFFFAOYSA-N 460.368 4.900 30 40 JJEB CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N\Nc1ccc(Cl)cc1C(=O)c1ccccc1 13574755 VKUVPVKUCNDULL-QLYXXIJNSA-N 461.865 4.670 30 40 JJEB CCOc1ccccc1[C@H]1C(C(=O)OC2CCCCCC2)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 20190060 NONKJJDOEACDMI-YRSQORNKSA-N 495.616 4.964 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccc(F)cc2)cc1 22564944 BPYZMIGGVFXQGX-XOBRGWDASA-N 458.415 4.860 30 40 JJEB C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 33422247 KSUVWLZABDBKJO-HSZRJFAPSA-N 478.618 4.883 30 40 JJEB COc1c(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cccc1[N+](=O)[O-] 59502969 UDLPLRLVZLKMJA-BUVRLJJBSA-N 456.466 4.722 30 40 JJEB COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(NC(=O)c3ccc(F)cc3)cc1)=C2 62001483 IPFKMGVKZOPFDS-UHFFFAOYSA-N 460.505 4.807 30 40 JJEB biogenic CC(=O)N(C)c1ccc(N/N=C2/C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2C)cc1 100538400 ITXYHRHFKYGKLJ-LHLOQNFPSA-N 466.954 4.637 30 40 JJEB O=C1C(=O)N(c2ccc(Br)cn2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccccc1 102858897 XDDZBERWQZIMTA-LFVOPCPISA-N 453.267 4.610 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2Cl)c(C)c1 102928734 YBVKMFNNZSUTRT-MRJHHRETSA-N 477.388 4.684 30 40 JJEB C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OCC 408566332 FJHOXQDQTHEHRZ-NRFANRHFSA-N 458.515 4.788 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)c(OC)c1 408702569 KKGYAHGVJUSLJU-JOCHJYFZSA-N 473.953 4.751 30 40 JJEB COC(=O)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)c2C)cc1 409175353 XSXOQEPCHZIMTF-YDZHTSKRSA-N 471.538 4.989 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cc(OCC)c1OC 409247792 NXEJDFZYXCNUAN-KGENOOAVSA-N 464.587 4.777 30 40 JJEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)c1 409339534 JUYKKNBUZMLALE-LDADJPATSA-N 473.348 4.689 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409357358 ITYUSANFELKUNE-OAHLLOKOSA-N 487.988 4.787 30 40 JJEB CC(C)OC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409402862 JTAAVLLGLWHOSM-UHFFFAOYSA-N 475.932 4.930 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nc2sc(C)c(C)c2c1=O 2619528 GFDGDYWMKZHZLC-GFCCVEGCSA-N 478.983 4.942 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(F)cc2)nc1C 3643525 UPSMOUKBBHYYCY-LJQANCHMSA-N 476.485 4.790 30 40 JJEB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 6878310 IGLSJBXWKGJRHK-UHFFFAOYSA-N 467.620 4.728 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3ccc(Cl)cc3)ccc2O1 9124476 QCEFUUISJZKOEB-BLVKFPJESA-N 452.919 4.903 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC(C)C)cc1 9177948 ORZVEJGMBRVELU-ZHHPLPSFSA-N 470.997 4.891 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1C1=CC=C(C(C)(C)C)CC1 16750484 OHJBDEMSERZSQD-RUZDIDTESA-N 494.632 4.698 30 40 JJEB Cc1ccccc1/N=C1\N=C(S)N(c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@]12CCOC(C)(C)C2 17194976 YYXBURMPWJFCOX-HHHXNRCGSA-N 489.645 4.957 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccnc3ccccc23)cc1OC 18200586 MMADDGNOYKMTBL-WNSKOXEYSA-N 468.513 4.639 30 40 JJEB O=C(NC(Nc1ncc(C(F)(F)F)cc1Cl)(C(F)(F)F)C(F)(F)F)c1cccnc1 95537673 LESRELOWQVGUBY-UHFFFAOYSA-N 466.691 4.812 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccnc1 102539317 MGOSZCRHEJLXIF-UUALVTFQSA-N 499.611 4.733 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccnc1 102539324 MGOSZCRHEJLXIF-ONQGDUAMSA-N 499.611 4.733 30 40 JJEB CCN1C(=O)/C(=C\Nc2ccccc2)S/C1=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 104301812 RJKLMVFGIBFCOY-IEAHJDIISA-N 466.548 4.950 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@@]43C)[C@@H]1CC[C@H]2O 118918618 HMGVYGVXOSDALV-VXHPYDFKSA-N 494.632 4.697 30 40 JJEB C=CCOc1c(I)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OCC 408931841 QWKCKGXCGGGJDD-LFVJCYFKSA-N 492.357 4.842 30 40 JJEB CC(C)c1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)c1ccco1 409138367 APILEPCRUSCIAR-UHFFFAOYSA-N 480.318 4.977 30 40 JJEB C=CCOc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409308436 YKSKMVLJYTVTIB-UHFFFAOYSA-N 486.366 4.747 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(OC)c1 409334030 QOTOJYGYLPGWPM-NSHDSACASA-N 464.747 4.922 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409349410 QUCWIXSQJRHDEW-LJQANCHMSA-N 463.607 4.611 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409353071 YGFBGHSYMLTXHE-MRXNPFEDSA-N 469.998 4.648 30 40 JJEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 409406741 KWSSEMUAJNNDRQ-XQOBHTRLSA-N 490.563 4.686 30 40 JJEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 409412594 YGJOUFGMYSNABC-UHFFFAOYSA-N 477.586 4.581 30 40 JJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccccc3OC(F)F)C[C@H]1C)C2=O 604404913 LRUVFULJAAXFAF-BGJPBQGDSA-N 479.863 4.877 30 40 JJEB biogenic CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O)c(OC)c1 1531347633 QOTOJYGYLPGWPM-MOSLJXCSSA-N 464.747 4.922 30 40 JJEB Cc1c(NC(=S)N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)c(=O)n(-c2ccccc2)n1C 1452146 AFXJATUNNVRBMA-OGLMXYFKSA-N 480.597 4.953 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1 1460069 OVJPPXCLWMJCQJ-WQWSHVPRSA-N 495.616 4.964 30 40 JJEB N#C[C@@H](C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccc(C(F)(F)F)cc2s1 3236404 VAUFDFYZJFBPHE-INIZCTEOSA-N 479.505 4.590 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(S[C@H](C(=O)Nc3cccc(OC)c3)c3ccccc3)nnc12 3292712 MTUJYUZPFBSQIX-QHCPKHFHSA-N 497.580 4.711 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)cc1Cl 8827362 NHSGQEZPGRNISL-QHCPKHFHSA-N 479.964 4.912 30 40 JJEB N#CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 9299672 SSGJOVSIJVZNDN-YCIYHOANSA-N 455.311 4.523 30 40 JJEB Cc1ccc2nc(-c3ccc(NC(=O)C[C@H]4S/C(=N\Cc5ccco5)NC4=O)cc3)sc2c1 9632106 OOUNJAXFOOULDH-HXUWFJFHSA-N 476.583 4.981 30 40 JJEB Cc1ccc(Cn2nc(C)c(/C=N/N3C(=O)c4cccc5c([N+](=O)[O-])ccc(c45)C3=O)c2C)cc1 9669763 DANSFGQJJGVHTB-UVHMKAGCSA-N 467.485 4.548 30 40 JJEB O=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCCc3ccccc3)/C(=N/c3ccccc3)S2)cc1 9805444 IXLUHKBHVYPWND-GDHFJQHYSA-N 487.581 4.978 30 40 JJEB C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nc2ccccc2c(=O)n1CCC 10022001 GLDDELJINZUNFS-UHFFFAOYSA-N 492.464 4.937 30 40 JJEB N#Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1Cl 15126787 TZCZHNQTKROLKU-UHFFFAOYSA-N 464.913 4.724 30 40 JJEB CCCOc1ccc(N2C(=O)C[C@H](S/C(=N/c3cccc(C(F)(F)F)c3)NC)C2=O)cc1 18154212 HHBQWCSUBJSSSO-SFHVURJKSA-N 465.497 4.766 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Br)cc1 20191112 OTOMKXLEFHUVRC-FQEVSTJZSA-N 475.358 4.508 30 40 JJEB C=CCN1C(=O)/C(=C\c2ccc(Br)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 33330027 JUMRTRHEUHYBLC-OUUNKBNMSA-N 477.405 4.605 30 40 JJEB CCCCCCCCCCCCCCCCNc1nc(=O)n([C@@H]2O[C@@H](C)[C@@H](O)[C@H]2O)cc1F 73417499 CYDFAUMGIFQYHF-IEEQIXEPSA-N 469.642 4.915 30 40 JJEB COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 100281149 AFSMKZQADQAOOR-RPHWMWBOSA-N 491.544 4.773 30 40 JJEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102169962 KOCXXDARUWASGQ-NXLSWJSLSA-N 487.512 4.647 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)cc1 103854545 JYUWYXGQLDPIGI-ZHHPLPSFSA-N 475.472 4.637 30 40 JJEB CCOc1c(I)cc(/C=C2\S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC 409211564 OBTSEAVAMYLMON-STCVOBJUSA-N 488.391 4.788 30 40 JJEB C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409359029 MDBXRGWKEMJEBJ-WMZHIEFXSA-N 477.634 4.561 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccccc1 409365995 YJHCDYHZICIDSM-UHFFFAOYSA-N 484.737 4.979 30 40 JJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)COc4ccc(Cl)cc43)c2C#N)C1 409412618 VHVRVTLZXISZKA-CYBMUJFWSA-N 457.983 4.788 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n([C@H](C)C(=O)O)c2ccccc12 1531244915 HQBGLCVTHBUVCS-PBEVGHANSA-N 495.377 4.902 30 40 JJEB C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)nnc1-c1ccncc1 949865 WJKHTLYSUSQBJJ-UHFFFAOYSA-N 483.022 4.958 30 40 JJEB CCOc1ccc2nc(N=C(NC(=O)c3ccc(C)cc3)NC(=O)c3ccc(C)cc3)nc(C)c2c1 2282173 LGYSYQGSKUPTRU-UHFFFAOYSA-N 481.556 4.801 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC 9071001 MTPWHDRLTGBLCB-GOSISDBHSA-N 456.545 4.622 30 40 JJEB COc1cccc(-n2c(C)c(C)c3c2ncn2nc(CO/N=C/c4ccc(Cl)cc4)nc32)c1 9419745 GVYJDJPLOVPELM-KKMKTNMSSA-N 460.925 4.898 30 40 JJEB Cc1ccc(CSc2nc(=O)c3c([nH]2)NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2cccnc2)cc1 9524338 ZEGAMHMMDRANCU-FQEVSTJZSA-N 458.587 4.966 30 40 JJEB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)c1cccc(Cl)c1 10434236 DQIISIJWERZUCF-UHFFFAOYSA-N 453.951 4.625 30 40 JJEB COc1ccc(CCN2C(=O)CS/C2=N\c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1OC 13512899 HGUJNTUSJFDKBH-GYHWCHFESA-N 456.955 4.553 30 40 JJEB COc1cc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)cc(Br)c1O 15015658 KUMJYZBFGALLHU-ZSOIEALJSA-N 484.169 4.817 30 40 JJEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccc[nH]2)c1 20869397 KHOCJNNXXIWEGE-UHFFFAOYSA-N 493.368 4.743 30 40 JJEB CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)o2)cc1 21799820 HDYFASUHHHPRPM-DHZHZOJOSA-N 462.937 4.731 30 40 JJEB CCc1cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)c(C(O)(C(F)(F)F)C(F)(F)F)c1 33355238 WECMHMOIORSWKO-UHFFFAOYSA-N 454.207 4.579 30 40 JJEB CCNC(=S)N/N=C/c1cc(C)n(-c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c1C 33862392 AEHORRVXTSCAGD-ZVHZXABRSA-N 453.593 4.971 30 40 JJEB CC(C)(C)c1ccc([C@H](CNc2oc(-c3ccccc3[N+](=O)[O-])nc2C#N)N2CCOCC2)cc1 40374092 UQBVNDIYNAWGKI-QHCPKHFHSA-N 475.549 4.904 30 40 JJEB C=CCn1c(=O)c(C(=O)Nc2nc3ccc(Br)cc3s2)c(O)c2ccccc21 100498560 SXNIIRADQZSCIM-UHFFFAOYSA-N 456.321 4.518 30 40 JJEB O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 101314436 PZNOTSVDWLKGLB-JFOZHCFESA-N 461.436 4.565 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2cccc(Cl)c2)nc1C 102803060 SFDMJTYHSHHTTO-GROYHEBESA-N 486.908 4.657 30 40 JJEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(Br)c(Br)c1O 409091746 UCWDILXEHUEHEU-IGCPIRJNSA-N 469.055 4.786 30 40 JJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCC(=O)OC(C)C 409302585 FLERFSLAZYIVAU-UHFFFAOYSA-N 477.561 4.665 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccc(Cl)cc1 9046116 RMNLBSRBEOMUQN-WOOAAIBNSA-N 462.015 4.567 30 40 JJEB CCOc1ccc(-c2nnc(SC(F)F)n2CCC(=O)OCc2ccc(C#N)cc2)cc1 9126605 JSHNVHOQHCLNAZ-UHFFFAOYSA-N 458.490 4.664 30 40 JJEB Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)n1 9466227 VTZMFDKGNVQDIO-SFHVURJKSA-N 463.563 4.866 30 40 JJEB C=CCN1C(=O)[C@@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)NC1CCCCC1 13635393 CYDZRCWXDAYNOD-MUUNZHRXSA-N 454.574 4.845 30 40 JJEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 19997280 VQHWIFWNELUCHP-DEOSSOPVSA-N 483.008 4.764 30 40 JJEB CCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2cc(C)cc(C)c2)n(C)c1=O 95597838 BELCXSPCJZQGPI-UHFFFAOYSA-N 451.615 4.806 30 40 JJEB O=C1C(=O)N(c2ccc(O)cc2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069925 JJVHGVSSKMYLAW-NHFXJNLRSA-N 450.288 4.781 30 40 JJEB C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1OCC 408818480 VOEJTKLAHQBBMV-GZTJUZNOSA-N 499.361 4.696 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)cc1C 408990314 KLJVYPCYRGCOTI-UYRXBGFRSA-N 474.571 4.915 30 40 JJEB C[C@@H]1CCCCN1c1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1[N+](=O)[O-] 409337889 YSETZULOYYUDHX-OAHLLOKOSA-N 451.490 4.767 30 40 JJEB Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 2256336 RITSPJBNXXJVLU-AMVVHIIESA-N 472.911 4.771 30 40 JJEB Cc1ccc(S(=O)(=O)Nc2c(C#N)c3nc4ccccc4nc3n2Cc2ccccc2)cc1 2307727 RVQXVVWYOSAJLI-UHFFFAOYSA-N 453.527 4.614 30 40 JJEB C/C(CC(=O)NC1=CC=C(NC(=O)C/C(C)=N\Nc2ccccc2)CC1)=N/Nc1ccccc1 5810452 UCKBTAFGWWDQLK-NAZWXXJZSA-N 458.566 4.537 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 9374500 HKLXYZIPVZNAGZ-FYSMJZIKSA-N 470.481 4.697 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 10075308 XPNKFNPKQXFJTQ-DVECYGJZSA-N 482.536 4.963 30 40 JJEB O=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 12377011 OQWWOJZIHZMJSQ-QYQHSDTDSA-N 468.498 4.937 30 40 JJEB Cc1cccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C2CCCC2)c1 12797626 QBGQGXGGMWHWQC-ZLWNKQBNSA-N 451.548 4.596 30 40 JJEB COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(=O)c2ccc(C)cc2)cc1OC 16291863 NAOFJJQBYUMJRC-UHFFFAOYSA-N 472.561 4.944 30 40 JJEB COc1ccc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C)C2 22573192 NAPKPXIARVGPJD-SNVBAGLBSA-N 464.410 4.642 30 40 JJEB COc1cc2sc(/C=C\c3ccc(C#N)cc3)[n+](CCCS(=O)(=O)O)c2c2sccc12 96766163 KZZBDHAEWMHUSI-FPLPWBNLSA-O 471.605 4.732 30 40 JJEB COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)C(=O)N1C 101650483 YTZHDQBYWVDPAB-OVJLLXBISA-N 452.363 4.901 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 102500078 BWTQOGWBVFZPGI-SBXHHDGASA-N 464.606 4.675 30 40 JJEB COc1cc([C@H]2N=C(SC)N(C)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 408731389 MBLAYTNQBRXZAI-JOCHJYFZSA-N 455.536 4.751 30 40 JJEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cc(Cl)cc(I)c1O 408967572 VVLPZKXHNAKZLH-AWNIVKPZSA-N 474.682 4.681 30 40 JJEB CCOc1ccc(Br)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409303348 HAQOOVZTHLDFBL-UHFFFAOYSA-N 465.145 4.511 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1 409318869 YIDCOWZEPKIDEE-SNVBAGLBSA-N 479.718 4.822 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc(C)c1C 409327410 JQZIFQOCKDONHR-UHFFFAOYSA-N 452.580 4.708 30 40 JJEB Cc1c(/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)c(N2CCC(C)CC2)n(C)c(=O)c1C#N 2253847 UYFOOBCXZOHKRA-QWQBBLJPSA-N 492.670 4.764 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1OC 2926054 HCHKCCLJGDAONV-HRFSGMKKSA-N 491.584 4.645 30 40 JJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2sc(CC)cc2c1=O 3251274 DDWTZFXWRYMRQG-UHFFFAOYSA-N 470.645 4.749 30 40 JJEB Oc1c(Br)cc(Br)cc1/C=N/NC(=S)NC12CC3CC(CC(C3)C1)C2 5030448 NRRLBBFAIXNONM-ZVBGSRNCSA-N 487.261 4.684 30 40 JJEB CCOc1cc(/C=N/Nc2cn[nH]c(=O)c2Cl)ccc1OCc1ccc(Br)cc1 6143399 YWIBYLPQLOVFID-AUEPDCJTSA-N 477.746 4.610 30 40 JJEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)c(C)c2)=C(O)C(=O)N1CCCN(C)C 9070282 MSWICURCZOAXAJ-RUZDIDTESA-N 480.605 4.568 30 40 JJEB COc1ccc(N2C(=O)C(=O)/C(=C(O)/C=C/c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 9271599 HWEPOBKRNFSPRI-JJPXBLDVSA-N 456.454 4.786 30 40 JJEB CCC(=O)N(c1nnc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)s1)C1CC1 9580107 LVCRLGPFFDHGGG-GFCCVEGCSA-N 475.665 4.765 30 40 JJEB N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(N3CCCC3=O)cc2)c1 12872897 QTPCZYJOHSRYOJ-UHFFFAOYSA-N 470.554 4.668 30 40 JJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Br)c1 13647585 FLJDYUVRFKGSGM-OAQYLSRUSA-N 483.362 4.725 30 40 JJEB COc1ccc(-c2nnc(S/C(=N/Nc3ccc(Cl)cc3Cl)C(C)=O)n2C)cc1 13810472 CXXRAACRLLUWKZ-HKOYGPOVSA-N 450.351 4.904 30 40 JJEB C(=N/n1c(-c2cc3ccccc3o2)cs/c1=N\C[C@H]1CCCO1)\c1ccc2c(c1)OCCO2 14359929 UYYBFSRHRJONFO-WCDMQEKWSA-N 461.543 4.696 30 40 JJEB O=C(/C=C/Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Cl)s1 100401742 GRSUCEKPXIOQTG-VAWYXSNFSA-N 470.963 4.954 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OCc2ccccc2)c1 102645838 HRBHLIJLIAYKEB-NGAXIMOQSA-N 499.563 4.657 30 40 JJEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1CCCOC(C)C 169948398 YMEWHJSMWSVDEU-OAQYLSRUSA-N 488.378 4.851 30 40 JJEB C=CCOc1c(I)cc(/C=C2\SC(=O)N(CCCC)C2=O)cc1OC 409062362 SMTCUKDGXNBAGJ-PTNGSMBKSA-N 473.332 4.701 30 40 JJEB O=C1CCCC2=C1C(c1cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c1)C1=C(CCCC1=O)N2 409079827 MKPHAWQQBNBPDV-UHFFFAOYSA-N 475.457 4.996 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C1=O 409131979 QCQMKUBTNDPWDC-VCHYOVAHSA-N 472.726 4.632 30 40 JJEB C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC#N 409279533 IAAPQTHGNWWXEX-UHFFFAOYSA-N 495.377 4.804 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 863384 WCYGVCMXEOAWEC-BVZFJXPGSA-N 492.528 4.537 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(F)cccc2F)nc2scc(-c3ccco3)c2c1=O 1465479 FAYJKVNXRQMFHB-UHFFFAOYSA-N 459.499 4.913 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(Cl)cc1 2758756 QUAJNIPFRKGSPX-AVRWGWEMSA-N 481.976 4.900 30 40 JJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1I 3098434 DTHCHYDTXBBYME-LJQANCHMSA-N 465.331 4.602 30 40 JJEB N#CCn1c(CSc2nnc(Cc3cccs3)n2C2CCCCC2)nc2ccccc2c1=O 3354833 BWZFJQPYLYQQJV-UHFFFAOYSA-N 476.631 4.961 30 40 JJEB CCOC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 9130408 DUAHJEVYJODNSF-VWLOTQADSA-N 494.588 4.892 30 40 JJEB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nnc1-c1cccnc1 9218980 PAPNHBMKPLYWMT-UHFFFAOYSA-N 460.950 4.894 30 40 JJEB O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2 9456069 YRKVOKNNEFERFM-QHCPKHFHSA-N 461.901 4.890 30 40 JJEB N#Cc1c(NC(=O)COC(=O)c2nccnc2-c2nc3ccccc3s2)sc2c1CCCCC2 9468171 MIGPXXUGKCMPLO-UHFFFAOYSA-N 489.582 4.751 30 40 JJEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccc2F)c1 9663670 SNMYOLDZMFUDQF-UHFFFAOYSA-N 488.968 4.799 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccccc3F)nc(=O)c1[C@@H]2c1ccncc1 9781069 IPXSLRIYXWGMTI-LJQANCHMSA-N 462.550 4.797 30 40 JJEB N#Cc1c(N2C(=O)C[C@H](Sc3cccc(N)c3)C2=O)sc2c1CC[C@@H](c1ccccc1)C2 13576156 AJLWJNZKZRCTSI-ZHRRBRCNSA-N 459.596 4.899 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)c(OC)c2)cc1OC 13655500 JUEZNBMTVYQEPS-CRICUBBOSA-N 476.529 4.976 30 40 JJEB COc1cc(C(=O)Nc2ccc(C#N)c(Cl)c2)ccc1OCC(=O)Nc1ccc(F)cc1 14686325 ZVPQLBSHOLPXTI-UHFFFAOYSA-N 453.857 4.629 30 40 JJEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 20057912 ZQUGNTRKVCCPSQ-HSZRJFAPSA-N 483.008 4.548 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20394603 HPWDBOFCCIAZOJ-RUZDIDTESA-N 480.605 4.793 30 40 JJEB O=C(O)c1cc(-c2ccc(/C=N\Nc3nc4nonc4nc3Nc3ccc(F)cc3)o2)ccc1Cl 33908877 KZEGYVKHHDFBHJ-MRUKODCESA-N 493.842 4.953 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102859789 ZZNXSYLQGAFWFM-NHFXJNLRSA-N 452.507 4.924 30 40 JJEB CCN1C(=O)/C(=C\Nc2ccccc2)S/C1=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 104301818 RJKLMVFGIBFCOY-KRDYEMGESA-N 466.548 4.950 30 40 JJEB CN(C)c1ccc(C(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1 408953056 LJUCIVRQCSGJFN-SFHVURJKSA-N 477.380 4.524 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(C)n(-c3cccnc3)c2C)C1=O 409058069 QZFSVSRSFZZVOT-HMAPJEAMSA-N 487.581 4.659 30 40 JJEB CC(C)c1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1 409122617 AGWRDEBVTHOEOA-WZNVOJQDSA-N 482.496 4.929 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1-c1ccc(C)cc1 409335085 YQAGLVOZKZRVJD-UHFFFAOYSA-N 450.564 4.737 30 40 JJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc4cccnc34)C[C@H]1C)C2=O 524731161 LSZUNKAJTHIBGH-SHZVTRLKSA-N 464.905 4.824 30 40 JJEB biogenic CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OC(C)=O 1531188347 LYBWMGYEWGQDRV-MXAYSNPKSA-N 486.366 4.663 30 40 JJEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)cc1OC 937258 KKYDNIHTCPDPJF-QFIPXVFZSA-N 489.597 4.952 30 40 JJEB CCc1c(C#N)c(SCC(=O)Nc2nsc(-c3ccccc3)n2)nc2c1C(=O)CC(C)(C)C2 2889145 CHSLEVYUPMRFRG-UHFFFAOYSA-N 477.615 4.920 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 12555516 DSIGSJVDFORFFB-CIAFOILYSA-N 459.355 4.768 30 40 JJEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1ccc(Br)s1 14128579 URMYCQSAJMWGMN-UHFFFAOYSA-N 468.373 4.981 30 40 JJEB CN/C(=N\c1ccc(C)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 18045582 UNTAKIVWSNTYBD-MRXNPFEDSA-N 466.788 4.683 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(OC)c1 20149783 NHESSMQDTBHMDN-DEOSSOPVSA-N 462.546 4.752 30 40 JJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)cc1 102717064 WMWPJYVMYQVRNI-ZHHPLPSFSA-N 479.964 4.836 30 40 JJEB CC[PH](CC)(C1=C(O)C(=O)C([PH](CC)(CC)c2ccccc2)=C(O)C1=O)c1ccccc1 104044372 AOONGRADXLKYME-UHFFFAOYSA-N 472.502 4.908 30 40 JJEB COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H]1S/C(=N\c2ccc(F)cc2)N(C2CCCC2)C1=O 105757608 KSQHRUOTZMJECO-KHUIZHDGSA-N 486.525 4.645 30 40 JJEB CCc1nc(S/C(=C\c2ccc(OCc3ccc(C#N)cc3)c(Br)c2)C(=O)O)n[nH]1 408631618 KUKZTTIXVHEDCG-ZDLGFXPLSA-N 485.363 4.798 30 40 JJEB C#CCOc1c(Cl)cc(C[C@@H]2S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OC 409142060 ATZYDXRYBOWNNP-XUKXGFMLSA-N 458.967 4.563 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@@H](C)CC 409285294 WEYSYVMARZCLTO-AWEZNQCLSA-N 458.356 4.790 30 40 JJEB COC(=O)COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409318772 YBJZXCYGIIVWOX-UHFFFAOYSA-N 498.377 4.641 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)ccc1OCC#N 409385255 GXSBFDYBVWFRLL-FISJVANTSA-N 456.527 4.797 30 40 JJEB COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccc(OC)cc1OC)C3=O 524729897 NNLADORLTZRWOJ-UTYYKHSJSA-N 459.454 4.516 30 40 JJEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 781314 JTVBLOUBEGUSPX-CRICUBBOSA-N 451.519 4.530 30 40 JJEB CCOc1ccc(OCC)c(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)c1 1355209 BVEFYCWNVAYTNW-UHFFFAOYSA-N 467.547 4.652 30 40 JJEB COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc([N+](=O)[O-])c(C)c1 2234644 BBSXYBMLPYGKQE-ZVHZXABRSA-N 450.520 4.811 30 40 JJEB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)C(=O)Nc1cccc(C#N)c1 3452398 MGIZCXMLJCBFEM-CQSZACIVSA-N 464.934 4.682 30 40 JJEB CC(C)c1ccccc1/N=C1\SCCCN1C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 12542496 LZSVKGQCXCTLIO-GGBVODQZSA-N 479.602 4.587 30 40 JJEB N#Cc1c(NC(=O)CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)sc2c1CCCCC2 13058549 LTFGRUIPSDGSNJ-UHFFFAOYSA-N 497.974 4.717 30 40 JJEB Cc1cc(C)c(O)c(/N=C/c2cc(I)cc(I)c2O)c1 13881979 IMNGVEVSQSFVAF-CNHKJKLMSA-N 493.082 4.674 30 40 JJEB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c(C#N)c1C 16689808 HPDZTEIUVOOLFA-UHFFFAOYSA-N 451.573 4.630 30 40 JJEB COc1cccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 16736924 VPTFVLBHPXWARB-CHHLAKQQSA-N 474.538 4.845 30 40 JJEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1 16890280 KCDILFWIWDWAJI-UHFFFAOYSA-N 472.570 4.845 30 40 JJEB N#Cc1c(NC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)sc2c1CCCC2 20263660 VUKLWSALTNLJRG-UHFFFAOYSA-N 476.612 4.678 30 40 JJEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Oc3ccccc3)cc2)c1 32504364 OTYAKZXRQYLDCT-SJPQPCSQSA-N 492.622 4.631 30 40 JJEB O=C1[C@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 100524700 YZUMVGMDDURCNP-PTHMFHIQSA-N 475.486 4.584 30 40 JJEB O=C1C=CC2=C(c3ccccc3C(=O)O)[C@H]3C=CC(O)=C(Br)[C@@H]3OC2=C1Br 101051876 IOVKTWVYZPLVNZ-ADLMAVQZSA-N 492.119 4.633 30 40 JJEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)cc1 102401866 GIIHBLISJMOPOA-IUKMQXEJSA-N 470.525 4.598 30 40 JJEB CN(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 102598014 KQMFCLOSQKOUCS-MOBKVPTQSA-N 477.904 4.941 30 40 JJEB C=CCNC(=O)CCc1c(C)nc2cc(C3CCN(Cc4ccc(Cl)cc4)CC3)nn2c1C 257306445 SUHNYJYYRDYQRG-UHFFFAOYSA-N 466.029 4.614 30 40 JJEB C#CCOc1c(Cl)cc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408841131 FRYFPCYFELVCCK-JOCHJYFZSA-N 477.944 4.882 30 40 JJEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCC#N)c(Br)c2)S1 408861347 QRGUQQOCISEKOO-WQRHYEAKSA-N 458.337 4.560 30 40 JJEB C#CCOc1cc(Br)c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409174004 PKDWSLLMSSUMLM-KEBDBYFISA-N 483.343 4.578 30 40 JJEB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C)n(-c4ccc(C#N)cc4)c3C)C2=O)cc1 409242787 TZSVJEVUMJSELH-YDZHTSKRSA-N 486.553 4.649 30 40 JJEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)C2=O)s1 409333867 DVIMGQWTBVFFNZ-HNNQCDMISA-N 456.505 4.695 30 40 JJEB N#CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)c2ccccc21 409378848 SISNDCKZMSNLRV-ODLFYWEKSA-N 495.358 4.602 30 40 JJEB O=S(=O)(OCCC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 1565682974 VIHNSNXNSCPNIZ-UHFFFAOYSA-N 496.163 4.982 30 40 JJEB Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2ccccc2I)c1C#N 1435569 WANYVLBRRRKFNL-UHFFFAOYSA-N 477.249 4.616 30 40 JJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)c(C)c1 2700909 OFEABCBKZZZFPQ-ULJHMMPZSA-N 486.597 4.715 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc(O)c2)nc1C 3655732 XJLZFKZZCVUKMQ-HXUWFJFHSA-N 488.521 4.665 30 40 JJEB Cc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc32)cc1Cl 8443465 UZPGLFCFUUFFOB-FVDSYPCUSA-N 489.963 4.804 30 40 JJEB CC#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C)OCCO5 8918109 RIJGHAHZKTWZNK-NJPSTFMDSA-N 491.672 4.775 30 40 JJEB biogenic CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)ccc2OC)cc1 9281820 KERZKICXODTYJS-VWLOTQADSA-N 488.540 4.666 30 40 JJEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccco2)n1-c1ccccc1 9586749 PYHOZGBVSQNBGH-UHFFFAOYSA-N 451.533 4.512 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)nnc1-c1ccncc1 9602895 FXOJROZXWTXWME-UHFFFAOYSA-N 488.548 4.648 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)C(c3ccccc3)c3ccccc3)nnc12 11022730 ZSUDSAUZXBRYGF-UHFFFAOYSA-N 495.608 4.570 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCOC)cc1OCC 11915317 NYXGXPZFVDWGIN-XMMPIXPASA-N 463.530 4.647 30 40 JJEB CC(C)c1ccccc1/N=C1\SCCCN1C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 12542494 LZSVKGQCXCTLIO-GNYBCZIXSA-N 479.602 4.587 30 40 JJEB C=CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)cc1OC 15931993 SHGNMWFLLJDFQL-BOPFTXTBSA-N 489.347 4.612 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1F 16729484 KAIGWOLQGPSXRT-HXUWFJFHSA-N 481.351 4.671 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccccn2)OCO4)cc1OC 18199766 WBXXCWNZHUWSBS-DXPJPUQTSA-N 456.498 4.786 30 40 JJEB C=CCn1c(SCC(=O)N2CCN([C@@H](C)c3ccccc3)CC2)nnc1-c1ccc(Cl)cc1 23053389 KNIVAFSMHWEJJN-IBGZPJMESA-N 482.053 4.782 30 40 JJEB C=CCn1c(SCC(=O)NC(=O)NC2CC2)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 39565831 ZXGURKMYQLWYCF-UHFFFAOYSA-N 498.612 4.735 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)n[nH]c2C)nc2scc(-c3ccc(C)cc3)c2c1=O 78239467 CDOSCHQWYLGBFM-UHFFFAOYSA-N 465.604 4.690 30 40 JJEB CCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2/C=N/c2c(C)n[nH]c2C)cc1 101549628 GKWLGRDGAOLRKZ-BRJLIKDPSA-N 499.365 4.734 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(Cl)cc2)nc1C 102719603 FYONEWUVFPKVFK-UYTDBDHRSA-N 488.974 4.969 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)c1 102928413 YQBQHKLISLIULI-HOGKFDNTSA-N 456.970 4.502 30 40 JJEB N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4Cl)C3=O)o2)cc1 409022058 ILNSKDXMENXLKQ-MHWRWJLKSA-N 452.253 4.791 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)S1 409077744 FZJKHMIYVRRBKF-STZFKDTASA-N 499.560 4.761 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCc2ccc(Cl)cc2)C1=O 409077877 AWLBQISGIOFNEM-UYRXBGFRSA-N 471.962 4.877 30 40 JJEB CCOC(=O)COc1ccccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409292318 SUEZYUAFSHMLNZ-UHFFFAOYSA-N 497.507 4.642 30 40 JJEB COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC 891221 HBPYIQRGJYZIDK-QHCPKHFHSA-N 462.546 4.627 30 40 JJEB COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)N(CCC#N)c2ccccc2)cc1 3364538 JIRMBDOMQOLXDH-UHFFFAOYSA-N 499.596 4.894 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8892631 KOIVAFPSVKPMII-VWLOTQADSA-N 489.572 4.739 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1ccc(Cl)cc1 8904694 XOHSPSIRYIGUMU-MOBKVPTQSA-N 456.970 4.502 30 40 JJEB NC1=N/C(=N\c2ccc(Cc3ccc(/N=C4\N=C(N)c5ccccc54)cc3)cc2)c2ccccc21 13301864 IFMXFDALEIWCBP-UHFFFAOYSA-N 454.537 4.872 30 40 JJEB CC(C)c1ccc(/C=N/N=C2\NC(=O)/C(=C\c3cc4c(cc3Br)OCO4)S2)cc1 17206945 LYYOUTPQNIRRCE-VQTCCRQESA-N 472.364 4.895 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(CC)CC)[C@@H]2c2ccco2)cc1Cl 20135298 RXBFYXMPMBOMNG-OAQYLSRUSA-N 460.958 4.642 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Cl)c1 20292153 AVVRJFIWRYFUOX-QMHKHESXSA-N 468.981 4.584 30 40 JJEB O=C1C(=O)N(c2ccc(I)cc2)[C@@H](c2ccccc2)/C1=C(/O)c1ccccc1 102503516 KINYUSPLGONWHE-LCPUNJGISA-N 481.289 4.918 30 40 JJEB COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccc(C)cc3)oc12 102523442 HHMUXOMMWZCQHL-ZHHPLPSFSA-N 454.482 4.767 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1 102712284 CDRQXSIRQVDIES-YDJIHCHBSA-N 464.345 4.769 30 40 JJEB C#CCOc1ccc2ccccc2c1/C=C(\Sc1n[nH]c(-c2cc(OC)cc(OC)c2)n1)C(=O)O 408634022 RBVMTAYURREIMQ-HAHDFKILSA-N 487.537 4.872 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 408820752 YKTVKZHZDHZGLR-MOSHPQCFSA-N 454.504 4.967 30 40 JJEB CCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc(Cl)c1OCc1ccccc1C#N 409043434 MGIJPQQJVBNZPY-ODLFYWEKSA-N 455.967 4.609 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(Cl)cc1Cl 409360793 OOVZPZMRPZVHEJ-UHFFFAOYSA-N 485.283 4.778 30 40 JJEB Cc1ccc2cc(C#N)c(SCC(=O)Nc3cccc(I)c3)nc2c1 786966 GZYSLINVZJQOTG-UHFFFAOYSA-N 459.312 4.750 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)[C@]2(NC(=O)c1ccccc1)C(F)(F)F 2374633 PJRCUSDRZUFIFT-QHCPKHFHSA-N 460.427 4.547 30 40 JJEB CCCCCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccc2nsnc12 2409716 KIKDDUARZBGULN-UHFFFAOYSA-N 456.597 4.818 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(F)cc2)nc1C 8779299 GASZGXNPCVLXBP-MRXNPFEDSA-N 472.519 4.612 30 40 JJEB C=CCc1ccccc1OCCOc1ccc(C)cc1/C=C1\C(=O)NN(c2ccccc2)C1=O 9113178 BOTNFKUKRYIMOM-LYBHJNIJSA-N 454.526 4.643 30 40 JJEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)c(OC)c1OC 9243038 GCRZWQTYGLCCIO-OAQYLSRUSA-N 478.574 4.618 30 40 JJEB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N 9632688 BAMGIXOSUGMLEM-UHFFFAOYSA-N 477.735 4.867 30 40 JJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C(=O)N(C)C)c2)c1 12800408 AMGBKZSNMJWYNN-UHFFFAOYSA-N 498.004 4.675 30 40 JJEB CC(C)(C)[C@@H]1CCc2sc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cc2C1 12870761 BHROJAMAWFTGFT-MRXNPFEDSA-N 459.637 4.622 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3cccnc3)c2c1 15920435 BSTWYKGXSMBQMO-VWLOTQADSA-N 467.525 4.701 30 40 JJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(C)c(Cl)c1 18194367 YIBQSZQKUPNFJP-NKWDDMGQSA-N 458.927 4.703 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 101313368 IVMSZPPCGGXXKL-AYWGPLOBSA-N 460.917 4.922 30 40 JJEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1 102514291 QMXJTHDPRTVFQB-IUKMQXEJSA-N 484.552 4.772 30 40 JJEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccnc2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1 102549212 XBTFJFSMKKGYGC-CJJGVWJISA-N 477.520 4.678 30 40 JJEB O=C(COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1)Nc1ccccc1F 108175294 DADWTBOOSOBZAT-UHFFFAOYSA-N 461.489 4.971 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)s1 224783661 GVBGSJMRJCGBBV-UHFFFAOYSA-N 474.633 4.795 30 40 JJEB Cc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2C)cc1Br 251155640 HMTCPGIHOSABPW-XJDXVRCISA-N 478.390 4.552 30 40 JJEB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1Oc1ncccc1[N+](=O)[O-] 409154721 OGCQVGXLBFKZFF-MTJSOVHGSA-N 488.481 4.899 30 40 JJEB CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O 409291757 YMXXSIZNXCYMQB-UHFFFAOYSA-N 498.417 4.977 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 409363135 UPAFHGBEGSMAPL-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)ccc1OCC#N 409365575 YQZMFPHAWZTIIA-HAHDFKILSA-N 487.537 4.816 30 40 JJEB Cc1cc(C)c(C#N)c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)n1 9634672 RWLMWUNEUQJIRT-UHFFFAOYSA-N 493.054 4.519 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)c(C)c1 9994358 AZGHSTIZDXIWON-RUZDIDTESA-N 472.541 4.966 30 40 JJEB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1 10165915 PQBUPCIYCIORKN-UHFFFAOYSA-N 453.589 4.700 30 40 JJEB CCCCOc1ccccc1[C@H]1C(C(=O)O[C@H](C)CC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 12319961 VVGKVIVMULHCIP-WDKOGISPSA-N 483.605 4.820 30 40 JJEB C#CCOc1ccc(/C=C2\S/C(=N\c3ccc(N4CCCCC4)cc3)NC2=O)cc1OCC 16688879 MJFLTZNJLVYYBY-MOHJPFBDSA-N 461.587 4.979 30 40 JJEB C(=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)\c1cccc(OCc2ccccc2)c1 33395616 SADYJGXCZMKLBV-RRAHZORUSA-N 471.609 4.877 30 40 JJEB O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1 100946551 SOZCRPSVLBSTBY-YRUIYKTESA-N 495.507 4.854 30 40 JJEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccco1 102496257 UCFWWCSOELTDQB-GHNGSUTGSA-N 465.418 4.563 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)cc1OC 102558937 WTXSLZRTIULQRL-JBCNATCCSA-N 453.878 4.572 30 40 JJEB COc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1 102926480 KLFDLJOKNIHHKS-OTQMSCLFSA-N 455.510 4.641 30 40 JJEB CC(=O)N[C@@H](C)CCC(=O)/C(C)=C1\C(=O)C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 118918608 VBLIDSOPUZSKNA-UAHVBRBQSA-N 455.639 4.680 30 40 JJEB Cc1ccc(-c2ccc(/C=N/Nc3nc(=Nc4ccccc4)nc(N4CCCCC4)[nH]3)o2)c([N+](=O)[O-])c1 409211813 OIOVSUOHFOTLJG-WPWMEQJKSA-N 498.547 4.950 30 40 JJEB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCc3ccccc3C#N)C2=O)cc1 409237488 UVSKJNXCRVGNIC-ZVHZXABRSA-N 499.548 4.821 30 40 JJEB COc1c(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409282009 NVBZNPXDHNMVMB-UHFFFAOYSA-N 470.441 4.617 30 40 JJEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCc1ccccc1F 409347713 MPAAJKQFIYVCQB-UHFFFAOYSA-N 473.504 4.830 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc1OC 409356235 GDDTZCPTKWTLIA-RGVLZGJSSA-N 472.950 4.897 30 40 JJEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)O 1531382803 MWPUYTLZEXDASX-SVMUSQEWSA-N 483.524 4.535 30 40 JJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCC#N 1531382832 OAOXXPLIYZDVRU-LQKURTRISA-N 458.905 4.900 30 40 JJEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)S2)cc1 2054085 DMUZYZXSXAEAKM-SXGWCWSVSA-N 451.331 4.911 30 40 JJEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2)c2nc3ccccc3nc12 2372212 ZMLKRRLNRQGHKO-STBIYBPSSA-N 458.566 4.758 30 40 JJEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@@H](C(C)=O)[C@@H]1c1cccc(F)c1 6074061 AXNLABOGSQCXJJ-XPWALMASSA-N 460.343 4.987 30 40 JJEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1 8684042 CWIAOMAXNQJUJI-UHFFFAOYSA-N 465.600 4.524 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1OC 9243367 BBKUZDGSRUPTFI-XMMPIXPASA-N 470.481 4.936 30 40 JJEB COc1ccc([C@@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)O)c2)cc1OC 9349968 KBHPCZPQCVCBDW-HUOKKGDHSA-N 485.492 4.585 30 40 JJEB C=CCn1c(SCc2nc(-c3ccc(OC)c(OC)c3)no2)nc2cc(Cl)ccc2c1=O 12798097 QGMLFYVVITVWMF-UHFFFAOYSA-N 470.938 4.595 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC 14133383 GKORVPAKHAMEBE-UHFFFAOYSA-N 452.580 4.653 30 40 JJEB C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccccn2)cc1OC 16736766 QMIIIGNJXSWLCO-DEOSSOPVSA-N 454.482 4.820 30 40 JJEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1 19314651 KNCJYEWLYSHVAT-DEOSSOPVSA-N 490.512 4.671 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@@H]3c3ccccc3)c2c1 35164250 LENOHKJUTPLSOY-MHZLTWQESA-N 466.537 4.926 30 40 JJEB O=C(COc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc(OCC(F)(F)C(F)F)cc1 59417115 JXXHLUMUIZZULN-UHFFFAOYSA-N 470.297 4.910 30 40 JJEB COc1cc(C(=O)N2CCCS/C2=N\c2cccc(C(F)(F)F)c2)cc(OC)c1OC 101014628 IYOYTUUKLPKLDE-QQTULTPQSA-N 454.470 4.998 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccccc3OC)sc2c1 102513577 ZKISRWHQFILSCZ-YDJIHCHBSA-N 462.483 4.533 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl 408783186 LUIJGBNFXQLMQI-RIYZIHGNSA-N 451.693 4.878 30 40 JJEB COc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCC(=O)Nc1ccccc1 409334548 GYLUVPHJPTWDBB-STZOPLDQSA-N 465.556 4.587 30 40 JJEB COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccccc2)cc1 2401636 AWACTGZUJJLTTL-NRFANRHFSA-N 452.514 4.967 30 40 JJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C#N)c2)c1 2622265 XHNSDIXWKWUPLY-UHFFFAOYSA-N 451.935 4.845 30 40 JJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N(CCC#N)c1ccccc1 3284592 BBZAHIUBYRQCHT-UHFFFAOYSA-N 467.982 4.735 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2OC)nc2sc3c(c2c1=O)CCCC3 3516203 KLNDZDKYVKMGRU-AWEZNQCLSA-N 455.605 4.651 30 40 JJEB N#CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 9299674 SSGJOVSIJVZNDN-ZKKFKWFVSA-N 455.311 4.523 30 40 JJEB N#CCc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCCC4)cc1 9585848 OPRLZLAFUKJMGU-UHFFFAOYSA-N 490.610 4.775 30 40 JJEB Cc1cc(-c2ccc(/C=N/Nc3nc(NCc4ccccc4)nc(N(C)C)n3)o2)c([N+](=O)[O-])cc1C 13549123 ODLJBTUMKMXRHF-JFLMPSFJSA-N 486.536 4.781 30 40 JJEB CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c1 20329328 YECJJZUPNYCYSZ-NIYFSFCBSA-N 492.616 4.719 30 40 JJEB C=CCc1ccccc1OCc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)o1 27984006 DCLGOZXEQIHAJZ-UHFFFAOYSA-N 468.556 4.853 30 40 JJEB C=C(C)COc1ccc2c(C)c(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)oc2c1 62001368 LVXYQRTXHQGCQY-UHFFFAOYSA-N 474.601 4.770 30 40 JJEB biogenic CO[C@@H]1C[C@@H]2/C=C(C)\C=C\C=C/C(=O)N[C@@H](c3ccccc3)C/C=C/CC[C@@H](O)CC(=O)C2=C1O 100302911 PLQKHNPZPRTISL-RIHHQOOTSA-N 477.601 4.810 30 40 JJEB in-vitro CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)c1 102538873 LYTWCECIBREQLS-ONDFOOFZSA-N 479.573 4.647 30 40 JJEB O=C(COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Nc1ccc(Cl)cc1 408759356 CQUCNIBZXOZELC-FSJBWODESA-N 469.841 4.620 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccccc1Cl 408902763 RDEVHBXUCPSEQT-XSFVSMFZSA-N 497.016 4.859 30 40 JJEB COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(Cc2cccnc2)C1=O 409243385 WADZNFXIALXIKQ-DMMFFJLOSA-N 486.597 4.731 30 40 JJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(CN4CCCC4)c3)C[C@H]1C)C2=O 524731957 QMBOGQGIBHXPPI-JWIGPWBQSA-N 496.991 4.872 30 40 JJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn([C@H](C)C(=O)OC)c2ccccc12 1531350980 HDVNRJRRIPJCEC-PBEVGHANSA-N 495.377 4.682 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 678776 WBXDQYFJRZCORR-IQGLISFBSA-N 465.521 4.768 30 40 JJEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(OC)c2OC)C3=O)cc1OC 2156013 CYBXKMDXKNUWTD-FMCGGJTJSA-N 462.454 4.556 30 40 JJEB biogenic Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)cc1C 2393218 LTKSLVIIMYKXFU-SANMLTNESA-N 497.624 4.612 30 40 JJEB CC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2 2757490 NOXJMIQKUSAXQF-GOSISDBHSA-N 475.599 4.630 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 8818325 GTCOUDFAGCNESS-XMMPIXPASA-N 458.514 4.576 30 40 JJEB COc1cccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCc4ccccc4)c(C)nc32)c1 8836084 VJFSJFXKNAPJRG-UXHLAJHPSA-N 488.551 4.736 30 40 JJEB CCCCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 9158726 BXARDFDTTVHEQX-QFMPWRQOSA-N 467.573 4.668 30 40 JJEB Cc1cccc(-n2ccnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)c1C 9201623 RIYOECHXOZZIDB-HXUWFJFHSA-N 463.607 4.689 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 9312642 KADOFUSYCBKCEM-IQGLISFBSA-N 479.573 4.660 30 40 JJEB Cc1c(-c2ccccc2)oc2c(C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)cccc2c1=O 9459522 JKEZJSCNIMAVDH-QGZVFWFLSA-N 452.466 4.824 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)CCC3)nnc1[C@H]1COc2ccccc2O1 9580087 GFIHMUINPMSVPH-OPAMFIHVSA-N 462.575 4.585 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 16751260 GVHABLLXNGGFCC-XHCCPWGMSA-N 498.579 4.942 30 40 JJEB COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C(C)C)cc2)cc(OC)c1OC 18198166 RZMJXSZPBRQXDB-AVRWGWEMSA-N 474.561 4.843 30 40 JJEB N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)S2)CC1 20502502 ZMSAWEDTUYWPCP-CPNJWEJPSA-N 461.374 4.755 30 40 JJEB O=C(O)COc1cccc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)c1 22565223 HGOYWIRGFIIITI-CMNMZUORSA-N 458.539 4.823 30 40 JJEB C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc1OCC 59198220 PJNDEUCAAHXPNT-SFQUDFHCSA-N 471.307 4.919 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102863590 WXHSNDWJZWKQII-MWCANZRFSA-N 455.510 4.641 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(F)cc1 102928065 VYQXWLQRPUGNEK-ZHHPLPSFSA-N 480.536 4.734 30 40 JJEB C=CCOc1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 408619107 MBADZHQBFOQAJY-UHFFFAOYSA-N 450.560 4.702 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OCC)c(OC)cc1Cl 408845244 VJVKESYTVOKCJL-NRFANRHFSA-N 453.922 4.879 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OC(C)=O 409313335 ODCZJGMXZDDUSY-UHFFFAOYSA-N 462.731 4.572 30 40 JJEB CC[C@@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br 409358608 MHHXGKRKUSPMMC-LLVKDONJSA-N 450.720 4.578 30 40 JJEB O=C(COc1ccc(/C=N\c2cccc(Cl)c2Cl)cc1Br)N1CCOCC1 409370357 PKDORZUFKNICGT-KSEXSDGBSA-N 472.166 4.744 30 40 JJEB CCOC(=O)COc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409406211 WOKCVZUNDQRNIE-UHFFFAOYSA-N 461.905 4.541 30 40 JJEB CCN(Cc1ccc([S+](=O)(O)O)cc1)c1ccc2[nH]c3c4ccccc4c(=O)c(=O)c=3sc2c1 409412958 KCMYKARVRNZYPS-UHFFFAOYSA-P 493.586 4.659 30 40 JJEB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 2265539 PWMZGAUJTOXYBG-VULFUBBASA-N 461.934 4.535 30 40 JJEB COc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 2631484 JPVUVYAUCJIXIB-UHFFFAOYSA-N 459.531 4.575 30 40 JJEB COc1ccc(-c2nnc(SCC(=O)N[C@](C)(C#N)C3CC3)n2-c2ccccc2C(C)C)cc1 3349882 HRAJANXANKYHQU-AREMUKBSSA-N 475.618 4.967 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(C)s1 4766241 RZTXYKIQRPAKGN-ODMCQALKSA-N 471.619 4.936 30 40 JJEB CCOc1cc(/C=C2\C(=O)N(c3ccc(C)cc3)N=C2C)cc(Br)c1OCC#N 8443669 JAGAQPHVJOPUOK-WQRHYEAKSA-N 454.324 4.865 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2cc(F)cc(F)c2)cc1 9189969 NQGMUMBFFCSXPK-ODXCJYRJSA-N 476.405 4.999 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 9453838 VICSGAPIDZGUFU-PPHZAIPVSA-N 482.580 4.897 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cccc(OC)c1 13803978 MVWOOHMPWCYZLW-UHFFFAOYSA-N 459.369 4.633 30 40 JJEB CCCCCOc1ccc(/C=C2\S/C(=N\S(=O)(=O)c3ccccc3)N(CC)C2=O)cc1OC 13843687 IGBQRPQCTMCZLX-ISSOZRQYSA-N 488.631 4.945 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OCC 20263648 OPQBKMWUMMSEDZ-VWLOTQADSA-N 498.595 4.933 30 40 JJEB CC1=Nc2ccccc2N/C(=N\C(=O)CN2CCN(CCc3ccccc3)CC2)[C@H]1c1ccccc1 23352600 HWMIFMCZYWDOFK-GDLZYMKVSA-N 479.628 4.774 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1C 24080688 RPJPMZOMQGGYTE-XMMPIXPASA-N 450.579 4.622 30 40 JJEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nn32)cc1OC 96319736 PXXHXEMIEOWDOG-JOCHJYFZSA-N 466.538 4.749 30 40 JJEB COCCCN1C(=O)/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N\c1ccccc1 100326107 FIRLYGZPJATCRK-UINIZAEWSA-N 481.618 4.945 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(Cl)cc3)ccc2O1 102627816 FFHIEUJJQVUSNH-QJGVGSKSSA-N 452.919 4.746 30 40 JJEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)c1 102883983 DYJDUUALCISIQM-CZNAVJSXSA-N 485.536 4.521 30 40 JJEB Cc1cccc(CN(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 226064614 QEJZMPNQNLOUSZ-UHFFFAOYSA-N 467.978 4.544 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccccc1Cl 408872535 FXJDEFUSSKAETA-QOOAILMYSA-N 476.960 4.705 30 40 JJEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OS(=O)(=O)c3ccccc3)cc2)C2=C1CCCC2=O 409068445 APPPBRZTFHGGMX-UHFFFAOYSA-N 477.582 4.888 30 40 JJEB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O 409211436 NUXJKITZYTZXIJ-XKZIYDEJSA-N 480.542 4.525 30 40 JJEB C[C@@H](Oc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)C(=O)O 409278635 FFLZFIXFJWPGAH-OAHLLOKOSA-N 453.926 4.832 30 40 JJEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1OCC#N 409288650 IOWKXNIPAVQHNV-UHFFFAOYSA-N 464.481 4.993 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(Br)c1 409296182 HJBRRXSWNQCRCV-UHFFFAOYSA-N 479.172 4.807 30 40 JJEB CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409306306 OWKDDCPQSYDBPR-QGZVFWFLSA-N 492.532 4.565 30 40 JJEB COc1cc(Br)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409400634 AGBOTSKZAZSBAB-UHFFFAOYSA-N 464.319 4.725 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(OC)c2)nc1C 3643561 PRRUKNIIUSJFRL-HXUWFJFHSA-N 488.521 4.659 30 40 JJEB COc1ccc(-n2c(C)cc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)c2C)cc1 8444973 AOHGQEXCVJMLFI-TURZUDJPSA-N 488.640 4.714 30 40 JJEB CCC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(=O)CC)n2c(nnc2C2CCCCC2)S1 8601817 ONKVPIUAKUUBNM-UHFFFAOYSA-N 455.540 4.562 30 40 JJEB COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N/C=N/OCCOc1cccc(C(F)(F)F)c1 8733633 HYQRLZQKDJBBBF-UHFFFAOYSA-N 493.413 4.809 30 40 JJEB C#CCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O 8815734 FWNNZTPRKWAWNT-HAHDFKILSA-N 456.523 4.835 30 40 JJEB COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc23)cc1 8836219 UKWYHPBMOQODKK-WCMJOSRZSA-N 498.974 4.683 30 40 JJEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)NCCc1ccccc1 14134263 PAQZTZBAPTYOEM-UHFFFAOYSA-N 464.635 4.926 30 40 JJEB Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Oc3ccccc3)cc2)cc1 32504372 JLWOOTJTYMZFCE-SJPQPCSQSA-N 492.622 4.631 30 40 JJEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N/Nc1cccc([N+](=O)[O-])c1 100149588 OPUDYWCRDRFGRJ-HAVVHWLPSA-N 485.323 4.671 30 40 JJEB CCCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc1OC 101140824 PPDADJLILKAYHX-UHFFFAOYSA-N 457.530 4.688 30 40 JJEB CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1OCC 102558011 KZIMRRVIFWXGSF-CHVDNLQBSA-N 450.535 4.715 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 102602851 NCVPAVIXXQDQOB-ZHHPLPSFSA-N 474.469 4.628 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccccc2F)cc1 103854611 HHFHRKQWHQCVGU-AYWGPLOBSA-N 475.472 4.637 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1OCC 408899360 OSTIFSLYEDZTFS-ZHZULCJRSA-N 496.947 4.596 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)ccc1OCC(=O)O 408908490 AAHYRVOZFITXIS-XHFTXJRRSA-N 454.548 4.870 30 40 JJEB CN1C(=O)/C(=C\c2cccc(Cl)c2Cl)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 409160198 TUCKCPWMXSLXGJ-FYZGGNGHSA-N 476.385 4.700 30 40 JJEB CCOC(=O)COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 409283531 JHENIEWQXJIVLQ-UHFFFAOYSA-N 495.457 4.906 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC#N)c([N+](=O)[O-])c3)cc12 409298472 XALPTUMUBOWZEV-UHFFFAOYSA-N 495.451 4.511 30 40 JJEB C[C@H](CC1=C2C(=O)[C@]3(C)C4=C(C(=O)C[C@]3(C)[C@@H]2[C@H](C)C1)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]4O)C(=O)O 1534691092 RXXLEERYOPRFGQ-QFNSZOOISA-N 496.644 4.691 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 673689 AEGDLMYWNAFJCK-RUZDIDTESA-N 465.521 4.944 30 40 JJEB CC(C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 2262891 YTMFRIGEFHAVJY-HXUWFJFHSA-N 497.521 4.782 30 40 JJEB N#Cc1c(N[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)sc2c1CCCC2 2678448 HUIGASRORMGLJT-QGZVFWFLSA-N 473.769 4.945 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 6442997 COAMIROMXAYJLD-JIPXPUAJSA-N 491.584 4.563 30 40 JJEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OCC 6578038 FCEDCZKIGCHWOT-DEOSSOPVSA-N 454.482 4.901 30 40 JJEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 9272950 GGMBCJLEYIQFCH-PKOBYXMFSA-N 476.754 4.860 30 40 JJEB CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1 9312545 BPYCVHIWZUJMFO-BVZFJXPGSA-N 479.573 4.804 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 9403609 NXNKWYHKCZYFGX-GKVSMKOHSA-N 471.509 4.946 30 40 JJEB CCN(C(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O)[C@@H](C)c1ccc(C#N)cc1 32800886 BXOUIGWKEFXSRH-INIZCTEOSA-N 454.452 4.655 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OCC)cc2)cc1 101287647 RGZCBMRRCJKKEW-IUKMQXEJSA-N 470.525 4.667 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 102645982 JZOLGWIMIHCPKK-OTQMSCLFSA-N 484.508 4.583 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc(O)c1 102698071 RQVQFRPKKZGAKM-CZNAVJSXSA-N 487.552 4.738 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 102735246 NRMQHOGQBHVZPJ-CIKQMSCWSA-N 470.481 4.540 30 40 JJEB C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1ccccc1F 108064908 LPEIBANCAQSODK-UHFFFAOYSA-N 456.543 4.620 30 40 JJEB COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21 247845070 PJPFYYLRXGXFRX-GIBNYFNHSA-N 479.492 4.528 30 40 JJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 409075212 PUFBURCVZUTLMH-RPPGKUMJSA-N 487.875 4.645 30 40 JJEB C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@@H]3C)c3c(CC)cccc23)C1=O 409124890 BRRZQMPKZQVMSQ-XESZTULISA-N 451.592 4.827 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1 409332657 HOUQNDRBDMGXBK-UHFFFAOYSA-N 479.718 4.651 30 40 JJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 878401 MNTDIJWYFYPHTB-VWLOTQADSA-N 476.573 4.955 30 40 JJEB CCOc1cc(/C=N/n2c(N)c(C(=O)Nc3cccc(C)c3)c3nc4ccccc4nc32)ccc1O 1880914 FKRPTPCMXHEFAP-WKULSOCRSA-N 480.528 4.714 30 40 JJEB COc1cc(/C=C2\Oc3cc(OCC(=O)c4ccc(F)cc4)ccc3C2=O)cc(OC)c1OC 2406976 LINZMMCJRYMHBU-YVNNLAQVSA-N 464.445 4.729 30 40 JJEB biogenic CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(C(=O)OC)cc1 2772035 NBOALSCNIGFAKA-IBVKSMDESA-N 489.568 4.797 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 9008823 MFMFXHZSXYZIHU-VWLOTQADSA-N 470.525 4.824 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 9233309 VFNLEMMCPXAJTG-HSZRJFAPSA-N 478.932 4.921 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 9331722 RSBMHTXUJUNNGX-YDJIHCHBSA-N 491.813 4.866 30 40 JJEB Cc1ccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)c(C)c1 13879438 NERSIKIPZNYMMC-UHFFFAOYSA-N 467.620 4.554 30 40 JJEB COc1cc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc(OC)c1OC 15134753 XJVNJTZWKCYNOX-PFBJBMPXSA-N 491.547 4.997 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(F)cc2)cc1Cl 16733419 KWXJNMHTVGJUDA-JOCHJYFZSA-N 474.960 4.798 30 40 JJEB COc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2)cc1 17919771 GRHRDDLVMYFUJB-SGNDLWITSA-N 485.565 4.558 30 40 JJEB N#C[C@]12CN(Cc3ccccc3)C[C@](C#N)(C(=S)N3CN(Cc4ccccc4)CN=C31)C21CCCC1 19330372 UFGXRWBKTHTQPU-WUFINQPMSA-N 494.668 4.555 30 40 JJEB O=[N+]([O-])c1cc(Cl)cc(/C=N/c2c(Br)cc(O)cc2Br)c1O 38162394 VMXRRYQHFAICLG-YAXRCOADSA-N 450.470 4.935 30 40 JJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 102736944 YSFDPQXHCHHDSC-IIHDFJPDSA-N 484.508 4.583 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 102928260 DKMVSFRSRWIUGV-YJBPAFNHSA-N 479.573 4.503 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)cc1Cl 102929813 DMMQPWPEHTZURQ-MOBKVPTQSA-N 483.927 4.586 30 40 JJEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223027076 WUHAPYKPHCKARR-DEOSSOPVSA-N 462.977 4.661 30 40 JJEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)o1 408728008 UNUVPMVPZWDXKH-WPWMEQJKSA-N 498.547 4.950 30 40 JJEB COc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Br 409162503 VWWZJVUZAQPDMG-ZJXVDOQHSA-N 487.353 4.684 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409346605 KTLGUOMYKUEQJV-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB O=C(Oc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1cccc(C(F)(F)F)c1 409407762 HJYZQJZDWHUWEW-USEHDAJUSA-N 488.849 4.719 30 40 JJEB N#Cc1cnc(Nc2cccc([C@H]3CCCN3Cc3cc(Cl)c4c(c3)OCCCO4)n2)s1 585292752 ADTPUCONZAQZIA-LJQANCHMSA-N 467.982 5.305 30 40 JJEB COC(=O)c1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)SC2=O)cc1 2070425 XIDGNHLKOHISKK-NVNXTCNLSA-N 483.714 4.792 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(COc4ccccc4)nc3c1[C@@H]2c1ccccc1 2408838 ARCHQLMVWUGIEC-JOCHJYFZSA-N 452.514 4.871 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C 6444563 KVPANABJWPJIIT-DCFHFQCYSA-N 491.584 4.563 30 40 JJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2sc3c(c2c1=O)CCC3 6878230 IYPQAXJJYZYUFI-UHFFFAOYSA-N 470.645 4.509 30 40 JJEB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(C#N)cc3)nnc2[C@@H](C)N2CCCCC2)cc1 9781540 ASNMKLCCTRSUQT-MOPGFXCFSA-N 490.633 4.814 30 40 JJEB COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccccc3F)oc12 13684457 MWEURDPRVWKNFZ-QFIPXVFZSA-N 458.445 4.754 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20231298 PMQKZFLNEPJXPI-VWLOTQADSA-N 480.605 4.794 30 40 JJEB COCc1c(C#N)c(O)nc(/C=C/c2ccc(-c3ccc([N+](=O)[O-])c(Cl)c3)o2)c1[N+](=O)[O-] 33380637 WDPBIRXHFSKMIW-HWKANZROSA-N 456.798 4.705 30 40 JJEB CCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4Cl)nc3C#N)CC2)cc1 36628885 TUFPYZYGLPGLNH-FMIVXFBMSA-N 462.937 4.731 30 40 JJEB O=C(CSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1)NC[C@H]1CCCO1 59474836 ZQTGOOPFGHCBKA-GENGVREBSA-N 461.996 4.793 30 40 JJEB C#Cc1cccc(Nc2nc(-c3cc(C)n(NC(=O)c4nn(C)c(=O)c5ccccc45)c3C)cs2)c1 72301224 KEEPGTPGGDAXNR-UHFFFAOYSA-N 494.580 4.584 30 40 JJEB C/C(=N\OCC(=O)Nc1cccc(C(=O)NC2CC2)c1)c1ccc(OCc2ccc(F)cc2)cc1 96257550 MSEWRKXPVGMTPA-FDAWAROLSA-N 475.520 4.676 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102557032 SYBHZCAESBYTTK-NXLSWJSLSA-N 492.528 4.804 30 40 JJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1 9044620 SXMFUYUBLWCQDY-CZNAVJSXSA-N 492.616 4.804 30 40 JJEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(-c3cc(OC)c(OC)c(OC)c3)nn21 9638121 JLHHCTJWJPBYNR-HSZRJFAPSA-N 490.560 4.638 30 40 JJEB C=CCN(C(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c(C)c(C)sc21)c1ccccc1 9937762 GHGVHDWDAKIVJW-UHFFFAOYSA-N 479.989 4.703 30 40 JJEB CCOc1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])ccc1O 12482727 IEGFPCGRYOXMLQ-YDZHTSKRSA-N 490.925 4.599 30 40 JJEB C=CCOc1cc(Br)c(/C=C2\S/C(=N\c3ccc(C(=O)O)cc3)NC2=O)cc1OC 13914264 VULKGFSIYNJQCE-ZDLGFXPLSA-N 489.347 4.612 30 40 JJEB CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)nc(-c3ccco3)c2CS1 20840396 HGTVASIJTSGWKX-UHFFFAOYSA-N 458.587 4.744 30 40 JJEB aggregator COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 102879347 YDNZNBQZYGPBLQ-YDJIHCHBSA-N 468.506 4.543 30 40 JJEB O=C1C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H](c2ccco2)/C1=C(\O)c1ccco1 102885783 KHGQLSKSOYTCPG-GROYHEBESA-N 465.512 4.643 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OCC)c(OCC)c2)C1=O 409006730 KZZUMFJVEAUQJF-QNGOZBTKSA-N 481.570 4.654 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl)[C@@H]1C[C@@H]31 409083912 OUMIAYYPSYPMHT-KCMPVJEQSA-N 467.352 4.959 30 40 JJEB COc1ccc(C(=O)O/N=C2\CCc3c(Br)ccc(OC)c32)cc1Br 409142016 PLQQRRUUZWHAOR-KGENOOAVSA-N 469.129 4.736 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OCCCC)C2=O)cc1OCC 409217923 FTHXAQREKCOZET-SFQUDFHCSA-N 453.944 4.683 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)O)cc2)o1 409316120 LLMGDBVGMFCIND-UHFFFAOYSA-N 480.318 4.952 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1 409350412 RJKWQDDRZOVONL-INIZCTEOSA-N 469.998 4.648 30 40 JJEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2OC)c2nc3ccccc3nc12 2335986 IFEMKBZFXOGUCS-OCSSWDANSA-N 488.592 4.766 30 40 JJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccco5)nc4c32)cc1OC 2400463 OKKQHQVFILNXBK-FQEVSTJZSA-N 472.501 4.569 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC 9312596 NQIKOKWTCIABTQ-QUGAMOGWSA-N 485.536 4.806 30 40 JJEB Cc1c(C#N)c(NC(=O)COC(=O)Cn2c3ccccc3c(=O)c3ccccc32)n(C2CCCC2)c1C 10723578 WCBZQGWNISSHRC-UHFFFAOYSA-N 496.567 4.742 30 40 JJEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1 13552857 PERGGWIMPREOLR-XMMPIXPASA-N 451.563 4.817 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 13878620 AJDKBYOTVAROML-RVDMUPIBSA-N 454.504 4.781 30 40 JJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1cccc(Br)c1 14408148 PIXPFKXCPTVOAH-VJKRPUOMSA-N 457.327 4.675 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20192925 ZIFRVIJTAAPRKR-JOCHJYFZSA-N 454.592 4.623 30 40 JJEB CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(OCC)cc3)S(=O)(=O)c3ccccc32)c1 32984310 FYBOVHWTGDHBHE-UHFFFAOYSA-N 477.538 4.912 30 40 JJEB CCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(C)c(C)c2)n(C)c1=O 95597837 UEJKKFWZVILICY-UHFFFAOYSA-N 451.615 4.806 30 40 JJEB CCCCCCCCCCCCn1c(CN2CCCC[C@@H]2C)nc2c1c(=O)n(C)c(=O)n2C 101461928 AQGMBKKANGTBOG-NRFANRHFSA-N 459.679 4.729 30 40 JJEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102169966 KOCXXDARUWASGQ-SBXHHDGASA-N 487.512 4.647 30 40 JJEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 408596040 NBVKPDKXKXWKDA-UHFFFAOYSA-N 467.551 4.607 30 40 JJEB Cc1ccc(C)n1-c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 408739829 AVMCMLSIWZSJEC-HMHIXTCJSA-N 495.402 4.623 30 40 JJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCC(=O)OC)c(Cl)c3)S2)cc1 408764475 XBICJHXDXMTOED-YVLHZVERSA-N 465.358 4.999 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc2ccccc2c1 409365541 YGJBNPGPCPNWFJ-UHFFFAOYSA-N 492.004 4.932 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C)cc2)cc1OC 1413317 FRQWEKVWSCLEQA-VWLOTQADSA-N 475.516 4.972 30 40 JJEB O=C(O)C[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F)c1ccccc1 4074230 ANNOGLSZVUBRTH-CYFREDJKSA-N 459.473 4.663 30 40 JJEB COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2 6280986 VIJXOBCPIKMBDY-WXTAPIANSA-N 469.541 4.992 30 40 JJEB C=CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(Cl)cc1 9328188 BXEJDTWMXILJDE-UHFFFAOYSA-N 475.401 4.718 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)N2CCNC2=O)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 9724211 BMRKYEYQLHYBCQ-SFHVURJKSA-N 498.612 4.687 30 40 JJEB Cc1c(C#N)c(NC(=O)COC(=O)/C=C/c2ccc3ccccc3n2)n(-c2ccccc2)c1C 11743833 KBEJYJVHDGSQMB-CCEZHUSRSA-N 450.498 4.709 30 40 JJEB COc1ccc(-c2csc(C3=C(N)N(/N=C/c4ccc(Cl)cc4Cl)CC3=O)n2)cc1 13570317 DUIGTSJIDNYWOO-YCPBAFNGSA-N 459.358 4.672 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(O)cc3)c2c1 35165155 NHXFLYMPAOKFHI-RUZDIDTESA-N 486.499 4.842 30 40 JJEB COc1ccccc1NC1=C/C(=N/S(=O)(=O)c2cc(C)c(C)cc2C)c2ccccc2C1=O 100822444 XTNRWCIBFPXQOD-SLMZUGIISA-N 460.555 4.991 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)c1 101313854 KOZYQQOWBXXRPZ-PLWHFILJSA-N 482.536 4.592 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Cl)c1 102640698 KMUKALLHNORLQF-IYGWJSLMSA-N 483.008 4.817 30 40 JJEB COc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 102927707 PMQJHCHJBVUKAD-NHFXJNLRSA-N 462.483 4.533 30 40 JJEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(O)c(I)c1 408904883 PYJZDDIGQCPTBL-ZSOIEALJSA-N 456.692 4.542 30 40 JJEB CCOCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(N)=O)cc3)c2C)S/C1=N/c1ccccc1 408929793 OEZRQDQQTZLEFM-VZNINJQSSA-N 488.613 4.834 30 40 JJEB N#Cc1ccccc1COc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2F)C1=O 408931647 OMQYZVRGFCEBMF-QRVIBDJDSA-N 487.512 4.951 30 40 JJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1ccccc1 409098023 PDKWKBVFWZGNHB-FSJBWODESA-N 457.284 4.786 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Br)o1 409217867 XUDQOODMYIWRMK-UHFFFAOYSA-N 476.367 4.812 30 40 JJEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OC(C)=O 409275602 KMIUGKBLFWWTGE-UHFFFAOYSA-N 459.546 4.989 30 40 JJEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1 409286036 YFQGTRGCNROSJB-KRWDZBQOSA-N 467.481 4.632 30 40 JJEB C[C@@H](Oc1ccccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O)C(=O)O 409320677 DSRNYVWHNNNYCC-OAHLLOKOSA-N 498.377 4.941 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409355093 BOJNJPJVJHIEFL-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409359026 MDBXRGWKEMJEBJ-CVDCTZTESA-N 477.634 4.561 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12 409363943 VTFBTKJIBVZFBE-UHFFFAOYSA-N 473.330 4.750 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(C)cc2)cc1 970448 VJMSYFNLWOSJEZ-XMMPIXPASA-N 471.509 4.963 30 40 JJEB O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccc(Cl)cc3)c2ncn1-c1ccccc1 2367876 SXPRKWZRLFAIQU-CCVNUDIWSA-N 450.889 4.819 30 40 JJEB C[C@H](Sc1nnc(Cc2ccccc2)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 9606646 IBZPFFXWYHLVOW-HNNXBMFYSA-N 451.621 4.727 30 40 JJEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(-c3cc(OC)c(OC)c(OC)c3)nn21 12377954 JLHHCTJWJPBYNR-QHCPKHFHSA-N 490.560 4.638 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)c(OC)c2OC)cc1 13653886 IVRYPUUHOLKLKJ-MWTRTKDXSA-N 476.529 4.976 30 40 JJEB COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 22564620 UNZMDFBLMIJNJO-CYBMUJFWSA-N 457.621 4.915 30 40 JJEB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 32922901 HSFREFPPKFBBHH-UHFFFAOYSA-N 464.938 4.576 30 40 JJEB O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N\c2ccc(F)cc2)S1 100105999 SOZCRPSVLBSTBY-MVQVBJGYSA-N 495.507 4.854 30 40 JJEB C/C(=N\c1ccc(S(N)(=O)=O)cc1)c1c(-c2ccccc2)nn(-c2nc3ccccc3s2)c1O 101161165 MZWDGVCOOZKQPM-CVKSISIWSA-N 489.582 4.643 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 102511963 OGELGEFVKOHVOX-NXLSWJSLSA-N 450.579 4.629 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 102882942 IQDRTXFQNFNXNS-JBCNATCCSA-N 471.395 4.521 30 40 JJEB O=C1NC(=O)[C@@]2(CCC/C2=N/c2ccc(Br)cc2)[C@@H]2C=CN(Cc3ccccc3)C=C12 104214632 ZNQWKZGTBHOGBT-AABOECQZSA-N 476.374 4.878 30 40 JJEB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nnc2-c2ccccc2O)c(C)c1 408541430 ASTFVXDPXVXFBV-UHFFFAOYSA-N 455.543 4.859 30 40 JJEB Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 408808836 GVCIQOXIZSROQJ-LDADJPATSA-N 488.544 4.712 30 40 JJEB COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(OC)c(O)c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O 409031366 AFJFVNBOHODTQN-UHFFFAOYSA-N 498.576 4.641 30 40 JJEB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OCC)c2)C1=O 409203605 ZCHUXXGSQJQXED-OEAKJJBVSA-N 494.569 4.916 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409351552 XPUUPNJEEMREDX-HSZRJFAPSA-N 493.633 4.639 30 40 JJEB C=CCn1c(SCC(=O)c2ccc(NC(=O)CC)cc2)nc2scc(C3CC3)c2c1=O 3444525 KHIXDLXNNMJKRG-UHFFFAOYSA-N 453.589 4.845 30 40 JJEB CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)c1 9124183 VTPIFWHMKUSBFN-QFIPXVFZSA-N 492.553 4.876 30 40 JJEB CC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(F)cc1F 9403435 VKDZTZFNHNKXEN-NMELSGGUSA-N 492.504 4.640 30 40 JJEB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)S/C2=N\c2ccccc2)cc1 9851062 YMHXQTWTYIBEBZ-HMHYKHAESA-N 489.553 4.554 30 40 JJEB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N1CCN([C@@H](C#N)c2ccc(F)cc2)CC1 12882143 ZBYYQERGCFAXOV-FQEVSTJZSA-N 454.958 4.934 30 40 JJEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 14134249 GOMGGVOQWFYDHS-UHFFFAOYSA-N 494.617 4.992 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccccc3OC)c2c1 15920327 VIMCUYKZKHBCKQ-DEOSSOPVSA-N 472.497 4.599 30 40 JJEB CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)n1 16186634 SLDDJZRFWCBEMR-VULFUBBASA-N 492.927 4.817 30 40 JJEB CC1=Nc2ccccc2N/C(=N\C(=O)CN2CCN(CCc3ccccc3)CC2)[C@@H]1c1ccc(F)cc1 23352602 NENJLVZBJBUVJM-LJAQVGFWSA-N 497.618 4.913 30 40 JJEB COc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 96451899 XLUMWVLYLPMDPF-VLSFKVKESA-N 456.454 4.786 30 40 JJEB Cc1ccccc1N1O[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]2[C@@H]1c1ccccc1 102863146 DWFDEZFISNNQOH-HJOGWXRNSA-N 469.566 4.858 30 40 JJEB CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(C)s2)C2=C(C[C@H](c3ccco3)CC2=O)N1 222391526 ZDUZBXYOAWGGAR-OBWXTZQISA-N 453.560 4.733 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)s1 223513106 VUWQGAUVBUDGPK-UHFFFAOYSA-N 474.633 4.795 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cc(Br)ccc1O 408599218 GALUGNIIWYVSHQ-UHFFFAOYSA-N 473.396 4.947 30 40 JJEB CN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)S/C1=N/c1ccc(N2CCOCC2)cc1 408928608 FADMKFIWSFYPHW-SPENCLSHSA-N 487.629 4.614 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OCC 409151389 BAJRHAUPGGPVOV-PXLXIMEGSA-N 482.558 4.724 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1C(C)C 409354947 AWKGKZUMEYMJNO-UHFFFAOYSA-N 484.025 4.902 30 40 JJEB COC(=O)COc1ccc2ccccc2c1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409405400 UMPFJUOZHOKSOG-UHFFFAOYSA-N 463.493 4.651 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1ccccc1Cl 1529314923 FXJDEFUSSKAETA-NDOPETJNSA-N 476.960 4.705 30 40 JJEB O=C(C[n+]1cc(-c2ccc(Br)cc2)n2c1CCCCC2)c1ccc2c(c1)OCCO2 3203769 HHQDOIXOCKNJMJ-UHFFFAOYSA-N 468.371 4.586 30 40 JJEB CCn1cc(C(=O)C/C(=N/Nc2nc(-c3ccco3)cc(C(F)(F)F)n2)C(F)(F)F)c(C)n1 8782619 LCINOCXPBNEZJJ-NTFVMDSBSA-N 474.365 4.883 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 9007884 AJJNXRCXSFFKJD-HXUWFJFHSA-N 462.483 4.689 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc(OC(C)C)cc1 9177495 VFURHKQBCIPSEH-MOBKVPTQSA-N 456.608 4.689 30 40 JJEB COc1ccc(OC)c([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1 9243923 PBOVAJABGWDCAP-JOCHJYFZSA-N 460.442 4.529 30 40 JJEB C=CCOc1ccccc1CN(C(=O)/C=C/c1c(C)nn(C)c1C)c1ccc2c(c1)OCCO2 9376156 GQQXWBDFSJSKLH-ACCUITESSA-N 459.546 4.620 30 40 JJEB C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1ccc(Cl)cc1 9428695 PYKSIGZYLTVHDH-DTKBVBGUSA-N 469.781 4.987 30 40 JJEB COC(=O)c1ccc(COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)c3ccccc3)cc2OC)cc1 9441466 UEPMOAUUHXGPPZ-VWLOTQADSA-N 486.524 4.572 30 40 JJEB Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2cccc(C#N)c2)nnc1-c1ccncc1 9463488 UANSVUSBFXOQDM-UHFFFAOYSA-N 460.950 4.894 30 40 JJEB CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 9624660 AJSWTSPMZUYHBQ-UHFFFAOYSA-N 457.621 4.704 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@]2(NC(=O)CCC1CCCCC1)C(F)(F)F 12402197 WZQWTPLXWIWQMK-VWLOTQADSA-N 491.554 4.845 30 40 JJEB Cc1ccc(C)c(NC2=C/C(=N\S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3C2=O)c1 12625662 AYXCEAOLQIAYIM-XTCLZLMSSA-N 461.499 4.582 30 40 JJEB CCOc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2c2nccs2)ccc1O 16737082 GSSKAYTZXUONKC-FQEVSTJZSA-N 450.516 4.647 30 40 JJEB Cc1cc(C(F)(F)C(F)(F)C(F)(F)F)nc(SCC(=O)NCc2ccccc2)c1C#N 20602363 LPBXPJPNELJZAI-UHFFFAOYSA-N 465.394 4.960 30 40 JJEB COc1ccc(/C=C2\Oc3c(ccc4c3CN(C[C@@H]3CCCN5CCCC[C@H]35)CO4)C2=O)cc1OC 32502304 XZDDNTAMAUXQTH-PHHKCIELSA-N 490.600 4.736 30 40 JJEB CCCCCCCNC(=O)c1c(N)n(-c2cc(OC)ccc2OC)c2nc3ccccc3nc12 97952676 QRPVSFHFDOPRQB-UHFFFAOYSA-N 461.566 4.873 30 40 JJEB C/N=C(/Nc1ccc(OC(F)(F)Cl)cc1)S[C@H]1CC(=O)N(c2ccccc2Cl)C1=O 100092315 YKJIPIIKACNVIC-HNNXBMFYSA-N 474.316 4.971 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(F)c1 107892932 HEQPXRUNQPHONH-UHFFFAOYSA-N 494.379 4.571 30 40 JJEB C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1Cl 408821544 ISBJLGMMCWVREJ-JYRVWZFOSA-N 483.229 4.691 30 40 JJEB NC(=O)Cn1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc21 409384858 FTLPGFZCPLXZEA-OLZWGXQXSA-N 466.566 4.931 30 40 JJEB COC(=O)[C@H](C)n1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 1531384014 BMDUFQLSDCRLMT-CTOFZRSPSA-N 450.498 4.634 30 40 JJEB C=C(C)CNC(=S)N/N=C/c1ccc(OCC(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1 3299554 CPKXOUNCGROJQX-OPEKNORGSA-N 466.390 4.638 30 40 JJEB COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccnc2)c1 6136516 DXPRJTHOHZKQHN-NRFANRHFSA-N 495.329 4.644 30 40 JJEB Cc1cc(N/N=C/c2ccccc2O)nc(-c2cc(Br)cc(Br)c2O)n1 8444961 YDOVFOGJCYABGG-ZVBGSRNCSA-N 478.144 4.834 30 40 JJEB CC1=NN(c2ncc(-c3cccc([N+](=O)[O-])c3)s2)C(=O)/C1=N\Nc1ccccc1Br 9434935 OSODPSGQSVLYMG-QJOMJCCJSA-N 485.323 4.671 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)N(C)CC(=O)Nc2ccccc2CC)nnc1C1CCCCC1 9457701 JUVXJGPIAWXVMP-SFHVURJKSA-N 469.655 4.652 30 40 JJEB COc1ccc(Br)cc1/C=C1\Oc2cc(OS(=O)(=O)c3ccccc3)ccc2C1=O 9547732 IGWHHTNVEQGPOO-MTJSOVHGSA-N 487.327 4.842 30 40 JJEB CN1C(=O)[C@@H](CC(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc(Cl)cc1 9906748 KZRLUYFLVBHNAH-VGLIXDPASA-N 499.761 4.535 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 16751269 GVHABLLXNGGFCC-PPHZAIPVSA-N 498.579 4.942 30 40 JJEB Cc1ccc2[nH]cc(CCNC[C@@H](O)CN3C=C(/C=C/C(=O)c4ccccc4)C4=CC=CC[C@@H]43)c2c1 36056931 GOVMAOUBHVRZCP-RZTQHBEHSA-N 479.624 4.863 30 40 JJEB COc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C=C(C)[C@H]2C(=O)Nc2ccccc2)cc1 36556742 UELGRYBRMVCZON-UODIDJSMSA-N 454.526 4.818 30 40 JJEB COc1ccc(O)c(/C(C)=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c1 102245994 ANSOKOFPRSQFRQ-YDZHTSKRSA-N 490.925 4.599 30 40 JJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)cc1 102692471 NHUQNSNPKYOXOL-UUALVTFQSA-N 484.596 4.866 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(OC)cc1 102714303 ZADNJAITUUTRHH-CZNAVJSXSA-N 487.552 4.651 30 40 JJEB C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OCC 408894759 FQXJDBASDZGGFI-UHFFFAOYSA-N 483.992 4.811 30 40 JJEB COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccc(OC)c(OC)c1)C3=O 604404479 HQLKTBHHUCIUBV-CTPANLQCSA-N 459.454 4.516 30 40 JJEB biogenic CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c(Br)c1 1531309854 JDPSMNYJIQFPGH-SSDVNMTOSA-N 479.172 4.765 30 40 JJEB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)c(Br)c1 844722 OSWAOUFHJSHFRE-VUUXHMSQSA-N 472.338 4.507 30 40 JJEB biogenic COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccs1 4764926 WQEADQAEOHSGQV-BANJIEJESA-N 457.592 4.627 30 40 JJEB O=C(C[C@H]1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1cc(C(F)(F)F)ccc1Cl 8385358 XFAXUYAWFCSHMK-OAHLLOKOSA-N 460.909 4.985 30 40 JJEB CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 9215914 KKJBHEDIGYJOLB-DEZIIBQTSA-N 497.907 4.533 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1OC 9236500 IOBUMLOOCQCMNP-JOCHJYFZSA-N 464.905 4.531 30 40 JJEB COc1cc(OC)c(NC(=O)C[C@@H]2S/C(=N\c3cc(Cl)ccc3OC)N(C)C2=O)cc1Cl 9763353 QJVRGMSBAOECBL-IIPXAIGGSA-N 498.388 4.609 30 40 JJEB Cc1ccc(-n2ccnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)c(C)c1 11424795 QGVUYNZVZIIZSA-HXUWFJFHSA-N 463.607 4.689 30 40 JJEB N#CCCP12(c3ccccc3)OCCCN1P1(CCC#N)(c3ccccc3)OCCCN21 12560706 KNMVPZKNFHGUIA-UHFFFAOYSA-N 468.478 4.520 30 40 JJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1c(C)nn(-c2ccccc2)c1C 12789361 BQHYUOKBMGKPSP-UHFFFAOYSA-N 488.617 4.885 30 40 JJEB CCOc1cc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)ccc1OCC(=O)Nc1ccccc1 13056632 UHEVOPYBBNKVDL-RIYZIHGNSA-N 486.568 4.836 30 40 JJEB Cc1ccccc1/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C/c1cccc(O)c1 15912586 UFBMTFMQIQOWHO-SNWLFFNRSA-N 456.527 4.676 30 40 JJEB CC(C)=NNc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCN(Cc1ccccc1)C3 20032978 ORYHJMNKLHJOSL-UHFFFAOYSA-N 457.603 4.872 30 40 JJEB CC1=C[C@@H](CNC(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 30882050 JAAJQJDZXBNTHH-GNKBHMEESA-N 461.581 4.988 30 40 JJEB biogenic,in-vitro COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O 58882348 SMNCQQNXWIUFSF-JLPGSUDCSA-N 486.499 4.720 30 40 JJEB O=C1[C@@H](/C=N/CCc2c[nH]c3ccccc23)C(C(F)(F)F)=NN1c1nc2ccccc2s1 100057354 ZRXOMABEDWDRJR-PZIWGWIQSA-N 455.465 4.972 30 40 JJEB O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 101317539 GFBSSNSOABNTRK-ZLRXHDJFSA-N 498.670 4.837 30 40 JJEB N#Cc1cccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)c1 225863151 TZLXSCSUNIGNPK-UHFFFAOYSA-N 451.935 4.605 30 40 JJEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c(C)n1-c1cccc(Cl)c1Cl 408586993 DKGZMPWIBDYWOA-KZXJYCKHSA-N 454.357 4.788 30 40 JJEB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1Br 408733013 CURFOPDSZJHPLL-VUUXHMSQSA-N 472.338 4.507 30 40 JJEB Cc1sc(-n2c(C)cc(/C=C3\C(=O)N(C)C(=O)N(c4ccccc4)C3=O)c2C)c(C#N)c1C 408844032 GNSNHCYQKWCBKI-UDWIEESQSA-N 458.543 4.653 30 40 JJEB CN(C)c1ccc(C(=O)N2N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@]2(O)C(C)(C)C)cc1 408950162 GNHHISANRCNLGR-INIZCTEOSA-N 457.390 4.522 30 40 JJEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409299175 YWUCRHDIVISOJT-INIZCTEOSA-N 467.953 4.920 30 40 JJEB Cc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1[C@@H](C)C(=O)O 409404906 RIFLMLCXQUBCAR-SFHVURJKSA-N 450.498 4.854 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2F)nc1C 1481222 HNWVOCCGGRPDRX-IBGZPJMESA-N 496.516 4.559 30 40 JJEB C=CCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1831010 RQMNHJUZNIKSNP-KRWDZBQOSA-N 452.605 4.779 30 40 JJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1Br 2449375 QJKUOAFOYPTKPR-UHFFFAOYSA-N 459.369 4.536 30 40 JJEB C=C(C)CNc1sc(C(=O)Nc2ccc(Br)c(C)c2)c(N)c1C(=O)N1CCCC1 3268989 LLCTZEVHIWNDAC-UHFFFAOYSA-N 477.428 4.878 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(Cl)cc1 4764935 OPWQPYNFLDJXTE-JEWAVWJGSA-N 471.981 4.829 30 40 JJEB COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 6077329 CMIMDTTZXYBKNC-IQGLISFBSA-N 455.514 4.684 30 40 JJEB C=CCN(C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1)c1nc2c(s1)CCCC2 9127031 HJNRKEGUQCITLG-UHFFFAOYSA-N 488.642 4.976 30 40 JJEB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2ncccc2C#N)cc1OC 9208934 MGMYHLBMPQZSJM-SFHVURJKSA-N 464.572 4.502 30 40 JJEB CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1 9630498 CWIVAWRSVHIWGO-HZHRSRAPSA-N 452.540 4.787 30 40 JJEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C\c1cc(Br)c(O)c([N+](=O)[O-])c1 33793474 IGWPEEIKKHKMHH-QPEQYQDCSA-N 454.689 4.608 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OCC)c1O 408856795 RFWGNFVWFCOOCV-GXDHUFHOSA-N 477.369 4.658 30 40 JJEB COc1ccc(Br)c2c1/C(=N/OC(=O)c1ccccc1I)CC2 409140632 HCOTWADBAAGBFQ-XSFVSMFZSA-N 486.103 4.570 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)CC)c(OC)c1 409283613 JRDMGTPPEQVJIJ-AWEZNQCLSA-N 488.382 4.798 30 40 JJEB O=C(COc1ccc2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccc(Cl)cc1 409349679 ULRWTRMOFUJKMP-UHFFFAOYSA-N 498.926 4.808 30 40 JJEB O=C1C[C@@H](c2ccc(O)c(Cl)c2)c2c(ccc3c2O/C(=C/c2ccc4c(c2)OCCO4)C3=O)O1 1547138116 JELPMRAEKPWVEA-CPHRPENTSA-N 476.868 4.874 30 40 JJEB COc1ccc(C)cc1-n1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2sc(C)c(C)c2c1=O 2625919 PYVYXVMPZSGMEI-DEOSSOPVSA-N 484.647 4.528 30 40 JJEB CCOC(=O)c1cc(C(C)C)sc1NC(=O)CO/N=C/C(=O)Nc1c(C)cc(C)cc1Cl 3302878 GNXPDLDDIWKYSY-YSURURNPSA-N 479.986 4.898 30 40 JJEB COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 9070616 PZFHIZFTYWAJNE-OAQYLSRUSA-N 476.510 4.998 30 40 JJEB C=CCSc1nnc(NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)s1 9127721 PLMKJIPBKHMBKL-KRWDZBQOSA-N 458.996 4.970 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OCC=C)cc2)cc1 9271651 RKXACKPWIQURTR-CZNAVJSXSA-N 490.600 4.580 30 40 JJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Cl)cc(I)c2O)C1=O 9805346 QDPBBVLYPXXJOR-GIDUJCDVSA-N 496.713 4.758 30 40 JJEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 13879715 NYNKIUKVBNLGIK-UHFFFAOYSA-N 480.590 4.567 30 40 JJEB COC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 14163318 NUORVLBZCUCUCC-RUZDIDTESA-N 480.561 4.502 30 40 JJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cc(Br)ccc1O)c1c(O)n[nH]c1N2 18196324 RHQKKUWKAAHEOV-XXFAHNHDSA-N 458.337 4.603 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)n(C[C@@H]2CCCO2)c1C 36441066 PCYHSKLMYFGFPT-MHECFPHRSA-N 480.659 4.865 30 40 JJEB C=C(C)C(=O)OC[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95681796 QJNMSQFOKUQZBA-LURJTMIESA-N 462.202 4.596 30 40 JJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102526158 SLUAGXIAWWKAMK-YDJIHCHBSA-N 491.481 4.823 30 40 JJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 102879115 DBQNALWELZAHMI-WOOAAIBNSA-N 451.523 4.909 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccs1 102924835 WXZMKBIZMFTGRI-ZHHPLPSFSA-N 470.635 4.855 30 40 JJEB N#CC1(c2ccc(NC(=O)c3ccc4c(c3)CCN4S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 225844207 MEMPWKAOHSXZPK-UHFFFAOYSA-N 477.973 4.899 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 408629712 GSOHLHQLCRWTER-UHFFFAOYSA-N 454.523 4.533 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Br)cc1 408702373 ANBJIPYRFCYQHD-GOSISDBHSA-N 464.381 4.904 30 40 JJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCC#N)c(Br)c2)C1=O 409005138 ZITJBOIJHWHLSI-AQTBWJFISA-N 485.359 4.895 30 40 JJEB C=CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OCC 409233484 SLIFOFZDPGMQTP-YBFXNURJSA-N 471.351 4.814 30 40 JJEB CCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409406788 YWLDIWIRDHCNMB-QGZVFWFLSA-N 475.932 4.930 30 40 JJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 1528789717 BFHPCXCYOKWMFW-XTLZQHLBSA-N 467.352 4.959 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 708044 JETRVMCEHPSUHM-FNZWTVRRSA-N 475.541 4.545 30 40 JJEB CCOC(=O)[C@@](NC(=O)Nc1cccc(C(F)(F)F)c1)(Oc1ccc(F)cc1)C(F)(F)F 2311396 VVNWJKAORULHFW-QGZVFWFLSA-N 468.325 4.867 30 40 JJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccccc1 4047780 WWSQVNXSTFMRJK-FOKLQQMPSA-N 457.284 4.786 30 40 JJEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccccc2C(F)(F)F)c([N+](=O)[O-])c1 9097214 PUDFWOPMPICKOG-DHRITJCHSA-N 494.451 4.869 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 9375164 XRPRVURCXYCOIB-SSOJOUAXSA-N 484.508 4.739 30 40 JJEB CC(=O)N(C)c1ccc(N/N=C2\C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2C)cc1 9679269 ITXYHRHFKYGKLJ-QOMWVZHYSA-N 466.954 4.637 30 40 JJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc(O)c(O)c1)c1c([nH]n(-c3ccccc3)c1=O)N2 12349453 RBVHKASDCJVERS-NYHFZMIOSA-N 471.538 4.597 30 40 JJEB CCc1n[nH]c(=S)n1/N=C/c1cc(OC)c(OCc2ccccc2C#N)cc1Br 16162581 GPSKNMUQENEKCR-FOKLQQMPSA-N 472.368 4.607 30 40 JJEB COc1cc(Br)cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O 16194953 ZBYCWCNTPQCLPN-BHGWPJFGSA-N 459.262 4.769 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OCc3ccccc3)c2)o1 16735248 KLQPBIODRYFLJF-VWLOTQADSA-N 474.557 4.697 30 40 JJEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 16741974 KWZUUYZGENRMBE-JOCHJYFZSA-N 497.334 4.938 30 40 JJEB N#Cc1c(N)nc(SCC(=O)c2ccc(Br)cc2)c(C#N)c1-c1cccs1 18115631 NOPMNPIDBMIIDJ-UHFFFAOYSA-N 455.362 4.873 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)C)cc1 20171979 OFLQKZZYFRHFNI-DEOSSOPVSA-N 450.579 4.739 30 40 JJEB C=CCn1c(Cc2csc(NC(=O)c3ccc(N4CCC[C@H](C)C4)c([N+](=O)[O-])c3)n2)n[nH]c1=S 25681920 TVZZBKBARHJZRV-AWEZNQCLSA-N 499.622 4.571 30 40 JJEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1 102401843 CNVSDCJWQUTDDU-NPJIAGGLSA-N 470.525 4.598 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 102493684 CMDDMORYSRSDPF-IUKMQXEJSA-N 489.524 4.737 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Cl)OCO2 409325785 BAHGHRUONPZRHB-NSHDSACASA-N 462.731 4.937 30 40 JJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCC#N 409403973 OAOXXPLIYZDVRU-UHFFFAOYSA-N 458.905 4.900 30 40 JJEB Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccc(N(C)C)cc3)c3nc4ccccc4nc23)c1 8818460 WCFZVNUKTIBALD-OKCVXOCRSA-N 477.572 4.984 30 40 JJEB C=CCOc1ccc(-c2nonc2NC(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)cc1 12390068 AFFMBKSLINCKNK-UHFFFAOYSA-N 458.257 4.967 30 40 JJEB COc1ccc(CN/N=C/c2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)cc1OC 20195915 VSTJJYXZRPPLLN-FSJBWODESA-N 460.284 4.758 30 40 JJEB Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccc(F)cc5)CC4)o3)o2)cc1 33011584 PJQOZYLKVMQNAN-UHFFFAOYSA-N 486.503 4.795 30 40 JJEB O=S(=O)(c1cccc(-c2csc(N/N=C\c3c(F)cccc3Cl)n2)c1)N1CCCC1 33331243 BLAONGSGTXSUQF-FMCGGJTJSA-N 464.975 4.833 30 40 JJEB N#Cc1ccccc1N/N=C1\C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccc([N+](=O)[O-])cc1 85943996 IKAAUBFFUUSVSS-FAJYDZGRSA-N 493.508 4.809 30 40 JJEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1 95346148 PITMAVAPCBOBPD-BCHFMIIMSA-N 485.584 4.999 30 40 JJEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)ccc1OCC(=O)O 101429243 IXOAMJSMCLTFIC-GZFRWTSMSA-N 474.538 4.963 30 40 JJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1 102490415 XGITVKSKLOURAB-MRJHHRETSA-N 486.362 4.824 30 40 JJEB COc1ccc(NC2=C/C(=N/S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc3C2=O)cc1 102629426 LRXYLCKMGDMUFA-NFFVHWSESA-N 460.555 4.991 30 40 JJEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl 223525857 IOLMUKABYLGYCX-AREMUKBSSA-N 478.976 4.800 30 40 JJEB C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)C1=C2C=C[C@H]3[C@](C)(CC[C@H]4C(C)(C)C(=O)CC[C@]43C)[C@@]2(C)CC1=O 253534329 PGQUPZCFLHXEHV-VZYBCJJNSA-N 486.693 4.779 30 40 JJEB biogenic,in-vitro CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OCC)cc2OCC)C1=O 409050957 FHXWEXSARICCHE-STZFKDTASA-N 481.570 4.654 30 40 JJEB COc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)N(CCC(=O)O)C2=C1C(=O)CCC2 409067734 PPLJPHSTPXAKFT-UHFFFAOYSA-N 464.345 4.890 30 40 JJEB COC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409306627 QHUKLZDAJDSTIS-QGZVFWFLSA-N 497.507 4.641 30 40 JJEB CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1cc(C(F)(F)F)ccc1OC)C(F)(F)F 2317137 CSVXREYAKKSRQL-SFHVURJKSA-N 482.352 4.517 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccccc2)nc1C 2703896 UCOHKDDHMWOLPS-IBGZPJMESA-N 458.495 4.651 30 40 JJEB COc1ccc(Br)c(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)c1 3341117 NPZCTZXAYYRIJV-UHFFFAOYSA-N 461.366 4.725 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 6239692 XYLGFJPZCQQLHZ-VWLOTQADSA-N 473.525 4.533 30 40 JJEB Cc1ccc(/N=C/c2cc(I)cc(I)c2O)cc1C 8426985 ACVJNCXFSJOGIZ-QGMBQPNBSA-N 477.083 4.969 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1 9334369 XLIOXPMYCUQZIJ-DEOSSOPVSA-N 459.546 4.647 30 40 JJEB O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(Cc2cccs2)C1=O)Nc1cccc(C(=O)O)c1 9846398 ZIZMDLFZECIGBZ-HGFVNXKRSA-N 483.546 4.746 30 40 JJEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cccs2)c1 13145785 SCZGHSCVBMNPPA-UHFFFAOYSA-N 477.007 4.721 30 40 JJEB COc1ccc(CCN/C(=N\C(=S)Nc2cc(C)cc(C)c2)Nc2nc(C)cc(C)n2)cc1 14157025 ORJNEJMRDFSBME-UHFFFAOYSA-N 462.623 4.716 30 40 JJEB Cc1ccc(-n2nnnc2-c2cn(/C=C/C(=O)c3ccc(Cl)cc3)c3ccccc3c2=O)cc1 16311480 SLUJNKSHAWXVTM-CCEZHUSRSA-N 467.916 4.960 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(CC)CC)c1 20233514 CBPHYXUSMDJRCQ-RUZDIDTESA-N 478.589 4.570 30 40 JJEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 96451886 OIFKGDHJQLVRJA-JPPCNPEHSA-N 471.509 4.982 30 40 JJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 101294090 SWYRSGNVZXZKFV-CZNAVJSXSA-N 492.616 4.804 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102864372 IWNWLZJNQHBPGC-IUKMQXEJSA-N 489.572 4.581 30 40 JJEB FC(F)(F)C(F)(F)COC(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F 103542332 SDHACMJGKDFVNC-UHFFFAOYSA-N 460.133 4.913 30 40 JJEB N#CCSc1ccccc1NC(=O)COC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2 104573705 DAIIHOHOKASZPU-TUKZGULFSA-N 477.424 4.908 30 40 JJEB Cc1ccc(C(=O)NC(=S)Nc2ncccc2OC(=S)/N=C(\N)c2ccc(C)cc2C)c(C)c1 205414271 CAJCTVRSCXILJV-UHFFFAOYSA-N 491.642 4.511 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCC(C)C)c(OCC)c2)C1=O 409051519 DPZDXNAACHULFR-JCMHNJIXSA-N 495.597 4.982 30 40 JJEB COC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N\c4cccc(C(=O)O)c4)N(C)C3=O)o2)c1 409062003 LLVNENBFKCBDRV-CFPRZNBBSA-N 462.483 4.665 30 40 JJEB C=CCN1C(=O)S/C(=C/c2cc(I)c(O[C@@H](C)CC)c(OC)c2)C1=O 409119193 RWLGBGNNPDYFGR-KBVGCWLLSA-N 473.332 4.699 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(OCc2cccc(F)c2)c(OC)c1 409125385 FCVBHASXOOZIPE-HXUWFJFHSA-N 487.911 4.531 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc2ccccc2c1 409361727 DTTXLPOPVVVCQV-UHFFFAOYSA-N 471.586 4.587 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OC)c([N+](=O)[O-])c1 1531319439 SUMFFZQENQBXKK-LSHDLFTRSA-N 479.718 4.564 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccs2)cc1OC 1104767 ADGFCHSXNVTBPE-JOCHJYFZSA-N 467.518 4.725 30 40 JJEB Cc1c(/C=N/N2C=Nc3c([nH]c4ccccc34)C2)c(=O)oc2c3c4c(cc12)CCCN4CCC3 2098378 DAYJBBFZUPKXCG-VFLNYLIXSA-N 451.530 4.791 30 40 JJEB biogenic CCOc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(C[C@@H]3CCCO3)C1=O)OCO2 8451836 CAMATYYYZAVKDI-MMPCPGIPSA-N 452.532 4.597 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1 9380703 IJIGOSDRHKRQKS-LJQANCHMSA-N 450.318 4.535 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccccc2Cl)cc1OC 13425486 GAHIDKYCKKXWFW-JOCHJYFZSA-N 487.936 4.581 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 14133403 JXWBXAPAWCUAMN-UHFFFAOYSA-N 494.617 4.902 30 40 JJEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 16734936 OAVFGZQDJSTPSL-BTYIYWSLSA-N 490.339 4.522 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1F 20057484 RLLURUCXPKOJAG-HSZRJFAPSA-N 454.542 4.533 30 40 JJEB COc1cc(CN(C)Cc2nc3scc(-c4ccccc4)c3c(=O)n2CC#N)ccc1OC(F)F 21841907 HTIFJHQNYXOXMK-UHFFFAOYSA-N 496.539 4.891 30 40 JJEB COC(=O)c1ccc(NC(=O)c2oc3ccc(F)cc3c2-c2cc(C#N)c(=O)n(C(C)C)c2)cc1 32913481 DNVHZNJGIBCHFG-UHFFFAOYSA-N 473.460 4.892 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)(C)C)cc1 35005914 SZAPVKWAOCUKFO-VWLOTQADSA-N 492.616 4.675 30 40 JJEB C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c1 58865161 NGMHAPFCPLXBQW-QVOHLBINSA-N 476.601 4.884 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccc(O)c2)cc1OC 96901805 MYUQNEQYJJJKPW-BCHFMIIMSA-N 477.557 4.723 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3cccc(OC)c3OC)sc2c1 102860871 VPKWHWVYWBIRJD-YDJIHCHBSA-N 492.509 4.541 30 40 JJEB NC(=O)Cn1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c2ccccc21 107817398 PGWIGOUCKCYBTG-YPRVEJFFSA-N 452.539 4.935 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)S1 409077518 FUTBWCXJUOJMMX-ZHZULCJRSA-N 496.541 4.522 30 40 JJEB COC(=O)COc1cccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c1 409281949 FPRKDVSURILSEH-UHFFFAOYSA-N 499.567 4.938 30 40 JJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC 409300026 WQSAGMDUDNKHDM-UHFFFAOYSA-N 450.495 4.642 30 40 JJEB CCCCCCCCC[N@@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@H](CC)[C@H]2O)[C@H]3[C@H]5O 605707860 HULQLTYDKCDRDQ-NSQZMKAPSA-N 453.691 4.820 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc2c(cc1Cl)OCO2 1531242380 DSROZCYTPFPOBQ-AUEPDCJTSA-N 462.731 4.766 30 40 JJEB N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 2269031 KCGCZSQVEHYWGY-QFIPXVFZSA-N 489.023 4.666 30 40 JJEB CN1CCc2c(sc(/N=C/c3cc(I)ccc3O)c2C(=O)OC(C)(C)C)C1 2293665 SHABMJKYKATVBU-LSHDLFTRSA-N 498.386 4.752 30 40 JJEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)Nc2nccs2)c1 2621439 SVZBRTUJONLYBF-UHFFFAOYSA-N 467.494 4.796 30 40 JJEB C[C@@H](c1ccccc1)n1c(NS(=O)(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21 6101782 LPWPFFBOFUFUEB-KRWDZBQOSA-N 453.527 4.866 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC 8384224 BSJFBYOIYNRPSA-HSZRJFAPSA-N 495.601 4.801 30 40 JJEB Cc1ccc(-c2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nc(O)c2C#N)cc1 9042086 VOTKGMMHBLWZBO-UHFFFAOYSA-N 461.572 4.572 30 40 JJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 9463396 VYPADPPNPHZBAD-QYBDOPJKSA-N 497.547 4.618 30 40 JJEB COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc1 12578782 LLBNZOACUYSSID-LPYMAVHISA-N 460.899 4.504 30 40 JJEB C#Cc1cccc(NC(=O)CCC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)c1 14240265 AWVUQHWCFUCIHC-SANMLTNESA-N 451.526 4.773 30 40 JJEB COc1ccc(CN(C(=O)COc2ccc(C#N)cc2OC)[C@@H](C)Cc2cccs2)cc1 27497641 XMDJJEQIWXWQJG-SFHVURJKSA-N 450.560 4.676 30 40 JJEB COc1cc2cc(C#N)c(SCC(=O)Nc3ccccc3Br)nc2cc1OC 35288619 FSNAGRGQYFINEH-UHFFFAOYSA-N 458.337 4.617 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 38315456 SGCUAWMMHUEDKY-MCCOCYNGSA-N 477.557 4.556 30 40 JJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102556766 PQDHXZXQVQLYCO-SBXHHDGASA-N 464.606 4.755 30 40 JJEB Cc1cc(C)cc(/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3F)C(=O)N2C[C@@H]2CCCO2)c1 105757486 DFLGDLDJSSIFKR-BXYWVPDASA-N 473.545 4.721 30 40 JJEB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cc(F)ccc1C 408597039 YZUKEPKTSFLWBL-PKNBQFBNSA-N 499.999 4.625 30 40 JJEB CCOC(=O)COc1ccccc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CCCC2 408928169 WSLSOZJRDLZDQX-VYYCAZPPSA-N 466.559 4.842 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409362028 SBEMEQHKQFMDRQ-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB N#Cc1c(N[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2071609 XLTVRMNHBCTBAU-QGZVFWFLSA-N 473.769 4.945 30 40 JJEB COc1ccc(-c2nnc(SCC(=O)N[C@@](C)(C#N)C3CC3)n2-c2ccccc2C(C)C)cc1 3349879 HRAJANXANKYHQU-SANMLTNESA-N 475.618 4.967 30 40 JJEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Br)c2)C1=O 9263031 BBKBDGPMVCVBEA-WOJGMQOQSA-N 474.332 4.949 30 40 JJEB O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H]1c1ccc(O)cc1)c1ccco1 9403638 FIDPGDIQZABCRS-IBGZPJMESA-N 491.550 4.912 30 40 JJEB CCCCc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(OCCC)c(OC)c3)NC2=O)cc1 11690593 DQROAZPJEOKLBO-NWJFTTBMSA-N 453.608 4.991 30 40 JJEB N#C/N=C(\Nc1ccccc1Cl)S[C@H]1CC(=O)N(c2c(Cl)cccc2Cl)C1=O 13574708 RZXGYFLFTDNXTC-AWEZNQCLSA-N 453.738 4.961 30 40 JJEB C=CCn1c(C)nnc1SCC(=O)N(Cc1cccc(OC)c1)C12CC3CC(CC(C3)C1)C2 14247588 FZUKKHNXSGMITA-UHFFFAOYSA-N 466.651 4.871 30 40 JJEB CCOc1c(Br)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1Br 20196712 UWLDRMIHAVRFHA-SSDVNMTOSA-N 472.177 4.751 30 40 JJEB COc1cc(/C=N/OCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)ccc1OC(F)F 21192083 SPZOSFQQDZKWEU-HRXXRIAWSA-N 497.498 4.777 30 40 JJEB CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 35442784 DGUJVHSRJKNBMS-HJOGWXRNSA-N 455.562 4.830 30 40 JJEB biogenic,in-vitro O=C(C[C@H]1S/C(=N/c2ccc(F)cc2)N(C2CC2)C1=O)Nc1ccc(Br)cc1 105757555 SJVLVJLMFFNGBH-OCLJWFPGSA-N 462.344 4.711 30 40 JJEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O 409279628 HZFBSSYWPUUHMV-UHFFFAOYSA-N 460.833 4.959 30 40 JJEB C#CCOc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1OC 409300590 XEFXEVMCQXMVDG-UHFFFAOYSA-N 477.442 4.985 30 40 JJEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)s1 9280242 GSIRMIOHWQLNLY-FQEVSTJZSA-N 455.624 4.587 30 40 JJEB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(CO/N=C/c5ccccc5)nc4c32)cc1 9281411 WHQKNZUXDICIDI-GHSKZQDZSA-N 479.496 4.675 30 40 JJEB COc1ccc(Cc2nnc(S[C@@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)o2)cc1 9531152 ILCRLESUMRGXMB-AWEZNQCLSA-N 468.604 4.990 30 40 JJEB COc1cc([N+](=O)[O-])ccc1N/N=C1\C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1 9660196 ODPVZXPSXXBLEE-NFFVHWSESA-N 498.524 4.946 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1OC 13570544 JMGMZCLPNMDWSZ-QHCPKHFHSA-N 470.481 4.936 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 20265117 RCWYNSHGUTXOFY-DEOSSOPVSA-N 464.606 4.913 30 40 JJEB CC1=C[C@@H](CNC(=O)Nc2cccc(C#N)c2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1 30881092 KHOIHCRKZYMSBY-HWBMXIPRSA-N 459.594 4.636 30 40 JJEB biogenic,in-vitro O=COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 103542810 VQWUGYAEKMZQFW-UHFFFAOYSA-N 460.108 4.872 30 40 JJEB C=CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)cc1OC 408634030 RCZNCILCIAOIDK-JMIUGGIZSA-N 470.503 4.545 30 40 JJEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)N2CCc2ccccc2)cc1 408913277 PTFNJLBPXIMOKU-XGMHSBOJSA-N 471.582 4.706 30 40 JJEB C/N=C1/S/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)C(=O)N1C 408929101 GYOYNURHILVMHP-MDRWVBAWSA-N 465.344 4.708 30 40 JJEB O=C(O)c1cccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)c1 409096606 KNBRKEZQZDBVHN-GJCAZTCFSA-N 473.554 4.959 30 40 JJEB CCOc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1OCC 409143488 FIJBEPMAXUDPFL-DVKISJPDSA-N 466.537 4.710 30 40 JJEB C=CCc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OCC)c1OCc1ccc(Br)cc1 409190184 MGORZNJVMHBCJY-XDHOZWIPSA-N 471.351 4.678 30 40 JJEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)ccc1OCc1ccccc1C#N 409200179 GWWQUISCZVOMOJ-WQGFDPGOSA-N 494.569 4.914 30 40 JJEB Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 409362716 SPUCFYOQMPSULM-UHFFFAOYSA-N 487.651 4.930 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)cc1Cl 409363884 UUAVBPHXTNKCAE-UHFFFAOYSA-N 485.283 4.778 30 40 JJEB COc1cc(-c2cc(C(=O)OCC(=O)Nc3ccccc3C#N)c3ccccc3n2)cc(OC)c1OC 3235707 VMXUNAYJRBKUAF-UHFFFAOYSA-N 497.507 4.595 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1OCC 8400674 UDKDYIRLWAEFAE-STZFKDTASA-N 466.559 4.806 30 40 JJEB COc1ccc2c(c1)/C(=C1\N=C(c3ccccc3)OC1=O)C=C(c1ccc(OCC#N)c(OC)c1)O2 9183766 LHBBIWDFZASZGO-QLYXXIJNSA-N 480.476 4.754 30 40 JJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(CC)CC)c1 9233691 OCVOWZPIAAHTAO-IUKMQXEJSA-N 480.605 4.638 30 40 JJEB C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OCc1ccccc1C#N 9260460 HODBDXUTMUBPOA-MYYYXRDXSA-N 479.561 4.645 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)S/C1=N\c1ccc(Cl)cc1 9261596 QBJBBXOYLILXLK-RFAXHTTHSA-N 460.939 4.824 30 40 JJEB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCCC(C#N)(c1ccccc1)c1ccccc1 12813670 JMOCDKCJEQALGC-RUZDIDTESA-N 472.610 4.981 30 40 JJEB C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 14133881 CPTVCRZUTIPETO-JOCHJYFZSA-N 498.052 4.653 30 40 JJEB C=CCSc1nnc2c(n1)O[C@H](c1cc3c(cc1Cl)OCO3)N(C(C)=O)c1ccccc1-2 15015989 FKZPTVCORACGTJ-OAQYLSRUSA-N 468.922 4.643 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1 102564559 DJUBDMOXPJPVIA-BFLOGMOSSA-N 469.537 4.683 30 40 JJEB N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O 408553074 WUMATPHFSGWYMN-MFKUBSTISA-N 497.576 4.949 30 40 JJEB COc1ccc(NC(=O)COc2ccc(/C=C3\SC(=Nc4ccc(C)cc4)NC3=O)cc2)cc1 408762149 CZMZBHWQZQBKCH-HAHDFKILSA-N 473.554 4.913 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc1OC 409166209 CRIVPLIAIFITEO-UDWIEESQSA-N 470.572 4.657 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1 409285699 YDCRBPHBABRBJV-UHFFFAOYSA-N 453.384 4.939 30 40 JJEB COc1cc(Br)c(Br)c(/C=N/c2ccc(N3CCOCC3)cc2)c1O 1096061 YNWLCKZUYHIKFO-SRZZPIQSSA-N 470.161 4.513 30 40 JJEB C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(OCCCCCC)cc4)nn3c2=O)cc1OC 3651008 FAICFDBCNJWNDZ-MOHJPFBDSA-N 491.613 4.898 30 40 JJEB CCOC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc1Cl 8451941 SSYSOJWGGVVFPI-QLIPUSLZSA-N 460.939 4.524 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 8695050 LJNVEMBCMNTBDO-RUZDIDTESA-N 476.617 4.593 30 40 JJEB COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)ccc1O 9272494 FULKGTBINDUTHV-OAQYLSRUSA-N 480.314 4.946 30 40 JJEB CCCCCn1/c(=N/C(=O)/C=C/c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3ccccc3nc21 9345653 MXGVRIIMXRTDRS-ASQUNOCGSA-N 471.948 4.505 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 9424996 LDZLOKMZWXBYJM-VWLOTQADSA-N 471.509 4.635 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccccc1OC 9500124 UQIYQBDBKHOTID-UHFFFAOYSA-N 495.349 4.911 30 40 JJEB Cc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12 13625927 KXQPGQJMEQRZSP-RPPGKUMJSA-N 453.531 4.845 30 40 JJEB O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc2ccccc2c1 14359925 MOKKKCUMGDMIHS-MFKUBSTISA-N 490.497 4.693 30 40 JJEB Cc1cc(C)n(-c2nc(N/N=C/c3ccc(F)cc3)nc(Nc3ccc(Br)cc3)n2)n1 15221699 SJKUDIIFYIVRDB-WYMPLXKRSA-N 481.333 4.765 30 40 JJEB CN(C)c1ccc([C+](c2ccc(N3CCOCC3)s2)c2ccc(N3CCOCC3)s2)s1 16186579 AFCKDFPQNAHRBB-UHFFFAOYSA-N 474.697 4.629 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1cccc(Cl)c1 20219782 UJSVZILUJSGMAE-HSZRJFAPSA-N 480.996 4.606 30 40 JJEB C=CCSc1nc(SC)nc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 25180908 ONPTVZOHIFHQSG-UHFFFAOYSA-N 474.677 4.927 30 40 JJEB C#CCn1cnc(-c2ccccc2)c1NC(=O)c1ccc(N2C[C@H](C)C[C@@H](C)C2)c([N+](=O)[O-])c1 72313387 PTEIFSGWTSVUFH-RTBURBONSA-N 457.534 4.826 30 40 JJEB CCOc1cc(/C=C2/COc3ccc(Br)cc3C2=O)cc(Cl)c1OCC(=O)N(C)C 96973237 DOICHKVCHAFUFI-AUWJEWJLSA-N 494.769 4.627 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 102736958 YSFDPQXHCHHDSC-OTQMSCLFSA-N 484.508 4.583 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc(Br)c1 102868093 JGPUVRFWWJTINS-MRJHHRETSA-N 488.378 4.695 30 40 JJEB O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C=Nc1ccc(Br)c(Cl)c1 408538023 YNRFCOBFJZKPGL-GFCCVEGCSA-N 488.647 4.723 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cc(Br)ccc1O 408545223 ZSGYXQSZFRGQLC-UHFFFAOYSA-N 479.787 4.983 30 40 JJEB CN1CCc2c(sc(NC(=O)CSc3nc(-c4ccccc4)cc(C(F)(F)F)n3)c2C#N)C1 408582438 OCVPYXPPIUMFKW-UHFFFAOYSA-N 489.548 4.814 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Cl)cc(Cl)c2O)C1=O 409008042 VCDHUSMPGXRKGD-SXGWCWSVSA-N 478.353 4.869 30 40 JJEB C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(OCC)cc2)C1=O 409106588 OFCOKPOOYWAEIW-LFVJCYFKSA-N 486.549 4.926 30 40 JJEB CCCCOc1ccccc1/C=C1/S/C(=N\c2cccc(C(=O)N3CCOCC3)c2)N(C)C1=O 409163996 BANXBUMEFFGKRB-RUEJZYPDSA-N 479.602 4.572 30 40 JJEB CC(=O)/C(=N\c1ccccc1)c1cc(/C(=N/c2ccccc2)C(C)=O)c([N+](=O)[O-])cc1[N+](=O)[O-] 4701123 ZFMGMYJNWMNIAH-OGGGYYITSA-N 458.430 4.923 30 40 JJEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cccnc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 6443298 LGMMLDJSZHYRGQ-UUOWRZLLSA-N 456.571 4.847 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1cccc(Br)c1 9008343 YZYXDEMFBFSAOP-MRJHHRETSA-N 471.395 4.521 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 9122839 HHKDCGVSUQFAQS-MOBKVPTQSA-N 470.997 4.629 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccccc1OC 9307346 OKUHBOCKYZMGKT-UHFFFAOYSA-N 459.369 4.633 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 9312268 XZQOCXBBFZTTTE-GYCJOSAFSA-N 470.481 4.697 30 40 JJEB O=C1CCCC2=C1[C@@H](c1cccnc1)c1c([nH]c(SCc3ccccc3Cl)nc1=O)N2 9781024 RPEYIQSDTWEGHX-GOSISDBHSA-N 450.951 4.675 30 40 JJEB N#Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Oc2ccccc2)c1 9955566 IBJAUZPHLFYQRR-UHFFFAOYSA-N 461.543 4.777 30 40 JJEB CC[C@H](c1nnc(SCC(=O)N(CCC#N)c2ccc(C)cc2)n1Cc1ccccc1)N(C)C 12529620 JOZVMQDOGMTPBL-HSZRJFAPSA-N 476.650 4.687 30 40 JJEB COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2OC(C)C)cc(OC)c1OC 13568592 RLBGIFRQQGSNRV-LPHOPBHVSA-N 465.546 4.504 30 40 JJEB CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1O 13940961 BEQQSKJCJFDMOE-DKIOLRDMSA-N 456.926 4.675 30 40 JJEB CN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)S/C1=N\c1ccc(N2CCOCC2)cc1 16188906 BXRKAULGMYMKRX-SIDNSYPESA-N 462.619 4.747 30 40 JJEB CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cc(Cl)cc(Cl)c3)S2)c1 18115622 RVBQMHIVTDPUKR-DJUDNFEDSA-N 452.363 4.982 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(N(CC)CC)cc2OC)S/C1=N\c1ccc(C(=O)O)cc1 35656979 AZEBLNQXJUHBIN-MDIFQPDJSA-N 453.564 4.864 30 40 JJEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 59176595 SXESNBYOINFPOS-UHFFFAOYSA-N 494.617 4.958 30 40 JJEB CC1=CC(=O)/C(=C(/C)N/N=C2\CC[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O1 118916382 DMNRTWGZPCGAPI-QVROLEFPSA-N 452.595 4.559 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2cccc(C(=O)OC)c2)c1C 408790667 XPNMLBAHHWFGEU-XMMPIXPASA-N 482.536 4.622 30 40 JJEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=Nc3cccc(C(=O)O)c3)N(C)C2=O)o1 408962482 SOCHQTPRICXIPK-ZDVUMVNWSA-N 462.483 4.885 30 40 JJEB CCOC(=O)Cn1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409282795 NYQHKFDPIHHLHV-UHFFFAOYSA-N 495.377 4.682 30 40 JJEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC#N 409403785 MXQXJSDGOHDITH-UHFFFAOYSA-N 450.498 4.585 30 40 JJEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)N3CCOCC3)c2C#N)cc1 892296 AOQGXMNTLVSFJO-UHFFFAOYSA-N 459.571 4.555 30 40 JJEB C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2Cl)c2ccccc2S1(=O)=O 2488925 WXZUBALDRUQMSY-UHFFFAOYSA-N 479.941 4.939 30 40 JJEB CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(C#N)cc2)ccc1Cl 2661358 DDGKDBUOWGQAFP-UHFFFAOYSA-N 460.342 4.942 30 40 JJEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1)c1ccc(OCc2ccccc2)cc1 9282404 MBEZIYDZOSVRDP-AREMUKBSSA-N 477.520 4.834 30 40 JJEB COc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)n2)cc1 9788873 TZWWKGHKFIEDCT-ZDUSSCGKSA-N 453.593 4.802 30 40 JJEB CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1 14356986 PTSKZONAAOTJFD-NTCAYCPXSA-N 463.584 4.747 30 40 JJEB CCOc1cc(/C=N/Nc2nc(C)cc(COC)c2C#N)ccc1OCc1ccc([N+](=O)[O-])cc1 15018830 NTZIPVNJMNBOIE-MZJWZYIUSA-N 475.505 4.740 30 40 JJEB Cc1nc(-c2ccc(F)cc2)sc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1 18018413 RUMLLDTWQQPDET-UHFFFAOYSA-N 492.532 4.984 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(F)cc1 20461386 ADNLUXSBGCRWQX-QHCPKHFHSA-N 480.536 4.891 30 40 JJEB N#CCCn1cc(/C=C/C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c2ccccc21 23968151 LLYKGNGQLLFZGU-ZHACJKMWSA-N 455.587 4.522 30 40 JJEB CCN1C(=O)/C(=C\c2cc(Br)c(OC)cc2OC)S/C1=N\c1cccc(C(=O)O)c1 33457363 WLIUFHDNELRGCW-DBOFRQRBSA-N 491.363 4.788 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 100588079 JTVBLOUBEGUSPX-GKVSMKOHSA-N 451.519 4.530 30 40 JJEB COc1cc([C@@H]2C3=C(Sc4[nH]c(=O)sc42)C(=O)c2ccccc2C3=O)ccc1OC(F)F 101025088 RSSOPKURCJZHMF-CQSZACIVSA-N 473.478 4.617 30 40 JJEB C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1O 409073977 OPXLZBWRXRSZCY-UHFFFAOYSA-N 493.600 4.900 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3c(Cl)ccc(C)c3Cl)nnc12 3294459 DOUFUXUZDPEUQH-UHFFFAOYSA-N 474.373 4.576 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@H]1COc2ccccc2O1 8897494 AGGHKGRFEBYISR-JOCHJYFZSA-N 458.543 4.861 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 9045046 YYSFEMSJVJOOEC-IBGZPJMESA-N 496.541 4.711 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OCc2ccccc2)c1 9312231 NDNOCORJUIXTKJ-PPHZAIPVSA-N 499.563 4.814 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 9349727 RUTNSHUJRQXWOS-VWLOTQADSA-N 488.540 4.665 30 40 JJEB O=C(O)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(OC(F)(F)Cl)cc2)S1 12376323 DWIUVBLOFFSPBB-PWEHGMCJSA-N 454.882 4.503 30 40 JJEB Cc1ccc(OCC(=O)/N=C2\SCCN2C(=O)COc2ccc(C)c(Cl)c2)cc1Cl 13946350 WCFLGAMFLBKGOF-FLFQWRMESA-N 467.374 4.526 30 40 JJEB CC[C@@H](C(=O)/N=C(\NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1)c1ccccc1 14729802 UMCFVAUTJHPMCQ-HSZRJFAPSA-N 484.604 4.904 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@@H]3c3ccco3)c2c1 15920317 GLBYJUISTDISDI-UBWSOHEKSA-N 468.509 4.990 30 40 JJEB Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1CCc1ccc(Cl)cc1 23516605 WAOHJLSWLYMFRV-UHFFFAOYSA-N 477.948 4.893 30 40 JJEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc(Cl)cc1Cl 59139852 YIKPIRSROZSURJ-UHFFFAOYSA-N 475.397 4.900 30 40 JJEB CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccc(Cl)cc1Cl 59536556 JQHVWRHAIXFQLM-GZIVZEMBSA-N 477.211 4.901 30 40 JJEB CCCCCCCN1C(=O)/C(=C2\SC(=S)N(CC(=O)OCCC)C2=O)c2ccccc21 101168064 ASSPZQISRXOGSG-VXPUYCOJSA-N 460.621 4.528 30 40 JJEB CCOC[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218237013 VVVGAGBWHPFGKC-QYZOEREBSA-N 454.773 4.589 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)s1 224984729 SZAKOVPYLURBIL-FQEVSTJZSA-N 468.629 4.843 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(C)(C)C 409296875 JMAWHZHECKDAFY-UHFFFAOYSA-N 473.327 4.683 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)cc(Br)c1OC 3073690 KHFUCOAEBPZLEB-IBGZPJMESA-N 478.383 4.633 30 40 JJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1C 4009383 UBWMJXNHHSQMBL-SANMLTNESA-N 486.572 4.992 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1OC(C)C 4762129 SLVBSYBTZLOGHB-FIMBPPNMSA-N 495.616 4.963 30 40 JJEB CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 9158380 ZVOKBFIVSOWUTR-OAQYLSRUSA-N 454.533 4.736 30 40 JJEB CCc1cc(SCc2cc(=O)n3cc(Br)ccc3n2)n2c(nc3ccccc32)c1C#N 9463327 MUAKLXDZDHNLFG-UHFFFAOYSA-N 490.386 4.984 30 40 JJEB Cc1ccc(-c2nc(SCC(=O)NC[C@@H]3COc4ccccc4O3)c(C#N)c3c2CCCC3)cc1 9554174 FOMDTAUMPMMZKB-HXUWFJFHSA-N 485.609 4.856 30 40 JJEB N#CCn1c(CSc2nnc(C3CC3)n2C2CC2)nc2scc(-c3ccccc3)c2c1=O 12675973 VSKNYCSEXPVGHG-UHFFFAOYSA-N 460.588 4.745 30 40 JJEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc2sc3ccccc3c2s1 15428363 IRAVRCLLLQDDPL-UHFFFAOYSA-N 455.586 4.839 30 40 JJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccco2)cc1OC 16741313 VZMROGVHSMXOBB-JOCHJYFZSA-N 451.475 4.839 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1ccc(Cl)cc1 20219772 CYWOVANAICWCCY-HSZRJFAPSA-N 480.996 4.606 30 40 JJEB CCN(CC)C(=O)c1c(C)nc(S[C@H](C)C(=O)NCc2cccs2)c(C#N)c1-c1ccco1 32776244 VTVSGKOVTFXMQW-MRXNPFEDSA-N 482.631 4.862 30 40 JJEB N#Cc1ccc([C@H]2[C@H](Oc3ccc(F)cc3Cl)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1 48253293 CXYLDKBIHLTBDO-ZEQRLZLVSA-N 493.922 4.579 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccc(C(C)C)cc1 102522591 SIGNWCLYCQVWLN-JBCNATCCSA-N 455.624 4.647 30 40 JJEB CN1C2=C(C(=O)CCC2)C(c2ccccc2OCC(=O)Nc2ccccc2F)C2=C1CCCC2=O 108983864 VZGKEOSNNFDFKD-UHFFFAOYSA-N 474.532 4.886 30 40 JJEB C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)N4CCCCC4)cc3)c(OC)c2)C1=O 408541524 GNYDLRZKSIEQQH-ULJHMMPZSA-N 490.581 4.570 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1-c1ccccc1F 408594075 FDHRKVHNERTFMI-UHFFFAOYSA-N 454.527 4.568 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 408702419 CCXHVOYXSSEBEH-FQEVSTJZSA-N 458.898 4.642 30 40 JJEB CCOc1cc(/C=C2/SC(=Nc3ccccc3I)NC2=O)ccc1OC 408750008 WDWTWACTXVDFLF-GZTJUZNOSA-N 480.327 4.590 30 40 JJEB COc1cc(/C=N\c2ccc3ccccc3c2)cc(I)c1OCC(=O)O 408904670 MWEXYHHFKGZVNH-JJFYIABZSA-N 461.255 4.667 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OCC)c(OC)c2)C1=O 409053990 PLSJEIOFPAYGJN-UYRXBGFRSA-N 487.961 4.609 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(OC)c1OC 409070677 OLRGMFBZWDUFHX-LFVJCYFKSA-N 498.535 4.678 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCCC)c2)nnc1-c1cccc(C)c1 409328690 ZXGTUGOECPTMNZ-UHFFFAOYSA-N 450.564 4.737 30 40 JJEB COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccc(C)o3)C5=O)c(O)nc2c1 604403997 HSNIPAIRIVZYET-JGVLGKFESA-N 469.449 4.908 30 40 JJEB biogenic O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C\c1cc(I)ccc1O 2085727 AHFAYSNRNGBNQU-ZSOIEALJSA-N 456.692 4.542 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCc1cc([N+](=O)[O-])cc2c1OCOC2 2621742 ZZCZEGLWOBRBBH-UHFFFAOYSA-N 468.535 4.673 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccs1 4764910 WQEADQAEOHSGQV-WTGRHJARSA-N 457.592 4.627 30 40 JJEB CC(=O)O[C@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C 4995381 YJXDGWUNRYLINJ-FZZKJHRFSA-N 482.573 4.561 30 40 JJEB CC(C)c1ccc(NC(=O)/C(C#N)=c2/s/c(=C/C=C/c3ccccc3)c(=O)n2-c2ccccc2)cc1 9345432 QMXIXLRHUZGQTD-GASXFSDVSA-N 491.616 4.829 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1 9455307 QAKCBJDSZFJLSF-SANMLTNESA-N 483.520 4.801 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)nnc1-c1ccccc1OC 9884059 ZGWDZNOFJCXVDF-UHFFFAOYSA-N 491.617 4.543 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cccc(OC)c2OC)cc1OC 13571625 OLTHPNNCZZOSHP-VOIUYBSRSA-N 476.529 4.976 30 40 JJEB C[C@H](Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(Br)cc1 28616617 IQLKZTQJKFBJOW-NSHDSACASA-N 489.782 4.844 30 40 JJEB CCOc1ccc(C(=O)C2=CN(c3cc(OC)c(OC)c(OC)c3)c3ccccc3S2(=O)=O)cc1 32984301 SYUZYYQOZFQLGQ-UHFFFAOYSA-N 495.553 4.761 30 40 JJEB N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CCN(C(=O)c2ccco2)CC1 33011661 PXLVEWHDOJEMII-UHFFFAOYSA-N 478.892 4.594 30 40 JJEB N#Cc1ccc(NC(=O)CSC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)cc1 34696149 CUAIHXIGUXKMEQ-HMAPJEAMSA-N 456.502 4.813 30 40 JJEB N#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)cc1 57472736 BSJDOEHZFWCWRG-UHFFFAOYSA-N 460.946 4.701 30 40 JJEB CCOc1cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc(Br)c1O 408869894 SNLPYYGHQABCCT-YVLHZVERSA-N 463.353 4.762 30 40 JJEB Cc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccc(Br)cc1 409131387 VQDNICSPWDDXMR-UHFFFAOYSA-N 462.303 4.569 30 40 JJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O 409171559 DPKSPMHWSPPCBF-RGVLZGJSSA-N 458.455 4.890 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O 409305288 UUWJDDLQNANRSJ-UHFFFAOYSA-N 479.718 4.651 30 40 JJEB C[C@H]1CCCCN1c1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1[N+](=O)[O-] 409337888 YSETZULOYYUDHX-HNNXBMFYSA-N 451.490 4.767 30 40 JJEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)o1 409361846 RBPWJUHLUPYVBN-GIJQJNRQSA-N 483.427 4.911 30 40 JJEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 409364407 WZJRDFFEOHNREQ-UHFFFAOYSA-N 487.582 4.984 30 40 JJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3[C@@H](CC(=O)O)c3cccnc3)C1=O)cn2C 1081802715 UBDMYKCKWIFGRE-JPFQZKOJSA-N 470.481 4.510 30 40 JJEB CCOc1ccc(-c2c(C)sc3ncn(CC(=O)Nc4sc5c(c4C#N)CCC5)c(=O)c23)cc1 1892836 GSUWOIBPDFHRMQ-UHFFFAOYSA-N 490.610 4.893 30 40 JJEB C#CCOc1ccc(C(=O)N(Cc2nc(-c3ccc(OC)c(OC)c3)no2)C2CCCCC2)cc1 9667398 QBXXSVJQCCVYCV-UHFFFAOYSA-N 475.545 4.741 30 40 JJEB C=CCc1ccc(OCCn2cc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c3ccccc32)c(OC)c1 9679041 KJITWQRSYLMGAY-NCELDCMTSA-N 493.563 4.919 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(CC)cc2)cc1 16733150 ODBRPHSIJJMRLB-RUZDIDTESA-N 462.590 4.734 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3cccc4ccccc34)ccc2O1 35025457 NCAFNGXNIJVUQO-GLEILKSWSA-N 469.537 4.921 30 40 JJEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/C(=O)ON=C3c3ccc(Cl)cc3)cc2)cc1 59483080 WMWOCSLGWNNQSD-KGENOOAVSA-N 453.903 4.761 30 40 JJEB Cc1cccc([N+](=O)[O-])c1N/N=C1/C(=O)N(c2nc(C(C)(C)C)cs2)N=C1c1ccccc1 100108487 VBQNZURSGCZOEJ-LHLOQNFPSA-N 462.535 4.876 30 40 JJEB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1cccc2ccccc12 100914897 GXIZBLKOFGGQGM-GPXOXTDOSA-N 480.520 4.837 30 40 JJEB COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)c1 102700935 YDORTWVROOOHCV-SBXHHDGASA-N 470.481 4.780 30 40 JJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(OCC)c(O)cc3Br)S2)cc1 408953901 QNFIZSCCPUMRKI-VCHYOVAHSA-N 463.353 4.844 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2ccccc2)cc1 1413295 UZQJOEWAJILJPE-VWLOTQADSA-N 473.525 4.533 30 40 JJEB Cc1cc(C)cc(OCc2ccc(/C=N/n3c(C)nnc3SCn3nc(C)c([N+](=O)[O-])c3C)o2)c1 2733067 GQRVZXUEPXHVGG-BHGWPJFGSA-N 495.565 4.729 30 40 JJEB COc1cccc(NC(=O)[C@@H](OC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c2ccccc2)c1 3284584 JAZRMGCPBJMNDP-FIUWIIBXSA-N 472.497 4.543 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccs2)nc1C 6144018 WXFBZTQZDHMLIT-GOSISDBHSA-N 480.567 4.947 30 40 JJEB CCN/C(=N\c1ccc(Br)cc1)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 8396120 SMBRVSNUXPLGQK-MRXNPFEDSA-N 466.788 4.765 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1 9044021 WMTAWLMWUYAYHG-NPJIAGGLSA-N 464.606 4.937 30 40 JJEB CCOc1c(Br)cc(Br)cc1/C=N/Nc1nc(C)cc(COC)c1C#N 18192569 ABXTUOTWNKVJEH-LSFURLLWSA-N 482.176 4.778 30 40 JJEB CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 19847930 WIKQDQCTOAGHNF-SYJLOODJSA-N 455.601 4.893 30 40 JJEB C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(OC)c(Cl)c4)cs3)cc2C1=O 20017790 RHBNTPYCGSTBKH-UHFFFAOYSA-N 453.907 4.506 30 40 JJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102513622 AOPISQIKKWYDPQ-LFVOPCPISA-N 453.292 4.680 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1 102886270 PUNATKNTOKWNCV-CZNAVJSXSA-N 485.536 4.521 30 40 JJEB CCOc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1OC 408730895 VLDWAUXWQQHYJS-YZSQISJMSA-N 450.560 4.592 30 40 JJEB C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)cc1 408823653 OEUVJKNKDSPNGA-LFVJCYFKSA-N 486.911 4.597 30 40 JJEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccccc1C#N 408974973 HAGGZQXHZZDHTE-AFUMVMLFSA-N 461.434 4.798 30 40 JJEB COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(OC)c1C 409288659 BDXRQQGYYIXANS-UHFFFAOYSA-N 458.356 4.664 30 40 JJEB C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409359032 MDBXRGWKEMJEBJ-XXBNENTESA-N 477.634 4.561 30 40 JJEB CCOC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1 714566 RPVCSJDMXCPWAE-HSZRJFAPSA-N 460.574 4.984 30 40 JJEB Cc1ccc(N2C(=O)[C@@](NC(=O)c3ccccc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 2398608 NQKGQEOYQNSFDV-XMMPIXPASA-N 456.464 4.716 30 40 JJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Br)c1 2444931 YAENGABIMSRLFG-UHFFFAOYSA-N 473.396 4.845 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(F)cc1 4764692 MUWPSNOHIWEFDT-AECOYVPUSA-N 469.553 4.705 30 40 JJEB CCCCCCCCCn1c(N/N=C(C)\C=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 8387281 VEBSHQCGXQQICE-FGQKXZLESA-N 450.587 4.675 30 40 JJEB C(=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)\c1cccc(Oc2ccccc2)c1 8695513 XMHXHMDXKAZDCN-ZXVVBBHZSA-N 467.533 4.690 30 40 JJEB COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C 9361115 RIWQOIUDIGXQQY-QFIPXVFZSA-N 466.490 4.792 30 40 JJEB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C#N)cc3)n2-c2ccc(C)cc2)cc1 9665108 YLYRVVVHNZPGMQ-UHFFFAOYSA-N 455.543 4.854 30 40 JJEB C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 10692844 SGZKXRCMPDRIKE-UHFFFAOYSA-N 483.417 4.739 30 40 JJEB N#Cc1ccc(/C=C(/C(=O)N2CCCC2)c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1 13117683 HHTYUFQKSAWJDN-XSFVSMFZSA-N 452.539 4.686 30 40 JJEB CCC(=O)/C(=N\Nc1ccccc1)[P@](=O)(/N=c1/sn(-c2ccccc2)nc1C(=O)CC)OC 16610016 OMLIVVFBSLIXMC-XSIYAODKSA-N 485.506 4.671 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(OCCC)cc2)cc1 16734470 RZWDWGRXZXGZKC-XMMPIXPASA-N 465.546 4.655 30 40 JJEB C=CCn1c(S[C@@H](c2ccccc2)c2ccc(Cl)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 21999447 XOCDUCVLBOWXDW-QUCCMNQESA-N 460.024 4.901 30 40 JJEB C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc2ccccc2c1 59139884 DKHQGYWFRMIPGF-UHFFFAOYSA-N 456.567 4.746 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1OC 102708641 BMRSRZKRIBVYID-ZHHPLPSFSA-N 462.502 4.750 30 40 JJEB C/N=c1/scc(-c2cccc(Br)c2)n1/N=C/c1cc(Br)c(O)c(OC)c1 102960257 UVVLIWUAELJFLK-VJMGWPPVSA-N 497.212 4.869 30 40 JJEB CC(=O)c1cccc(NC(=O)C[C@H]2S/C(=N\c3ccc(Cl)c(Cl)c3)N(C)C2=O)c1 103722619 SRNNCVWOKSWBGI-BJUXRVGASA-N 450.347 4.786 30 40 JJEB C=CCOc1c(Br)cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1OCC 108104983 LRORVIRRMPMYHZ-UHFFFAOYSA-N 475.452 4.906 30 40 JJEB O=C(Oc1ccc(Br)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 408883319 SOMDWYJBJKVMGN-WSDLNYQXSA-N 485.250 4.931 30 40 JJEB COc1ccc(C(=O)Oc2ccc(C=Nn3c(C(C)C)nc4ccccc4c3=O)cc2OC)cc1 409130148 ILECVVJHBXMJOX-UHFFFAOYSA-N 471.513 4.639 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1Cl 409250287 WVAYAEFGOBLYLT-WOJGMQOQSA-N 491.352 4.689 30 40 JJEB C[C@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br)C(=O)O 409279134 HQSPWXKUCPFHBR-HNNXBMFYSA-N 498.377 4.941 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409353991 WCXIGCMWKADBON-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB COC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409406150 WJERFNLWPDCOSK-INIZCTEOSA-N 491.931 4.548 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccccc1 409408550 YJYGBXPDUBUBBN-YHDSQAASSA-N 495.373 4.568 30 40 JJEB CC(=O)O[C@@H]1C[C@@H]2[C@H](/C=C(\C)C(=O)[C@]3(O)C[C@H](C)[C@@H](OC(=O)c4ccccc4)[C@@H]3/C=C/1C)C2(C)C 514288216 WTURHHSEHGCTBS-KNMDYNQESA-N 480.601 4.668 30 40 JJEB biogenic,in-vitro CS(=O)(=O)OCC(COS(C)(=O)=O)C(c1cccc2ccccc12)c1cccc2ccccc12 1600047 IYNORUAGNYDZFI-UHFFFAOYSA-N 498.622 4.694 30 40 JJEB COc1ccc(/C=N/n2c(C)nc3c([nH]c4ccccc43)c2=O)cc1CN1CCCC(C)(C)C1 2342743 HHTCHYVNZVXWES-RWPZCVJISA-N 457.578 4.699 30 40 JJEB COc1ccc([C@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@@](C)(O)[C@H]2C(C)=O)cc1 8424890 FFFRFJNTNOZHDD-KMDXXIMOSA-N 472.379 4.856 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1ccc(C(C)C)cc1 9275453 BOSPKJKMNILGHC-IUKMQXEJSA-N 464.606 4.972 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)nnc1-c1ccncc1 9795908 KTXRHOQAYJPJPU-UHFFFAOYSA-N 487.585 4.695 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2cc(Cl)ccc2Cl)c([N+](=O)[O-])c1 12312174 XAPYWLHCYKTULF-CIAFOILYSA-N 459.355 4.768 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cccc(OC)c1 13803865 KJWRKJSAYUCUOF-UHFFFAOYSA-N 459.369 4.633 30 40 JJEB O=C1/C(=N\Nc2ccccc2[N+](=O)[O-])C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 13943463 BNCKCKNRRALXOQ-QYQHSDTDSA-N 468.498 4.937 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1C 14134133 DWRZCLDAGIZQJC-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4cc(OC)c(OC)cc34)CC2)cc1Cl 44167530 QURNRHBRLLJJDM-UHFFFAOYSA-N 480.952 4.641 30 40 JJEB C#CCOc1c(CC=C)cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1OCC 59136411 GJFXMVPCZWIIHI-NBVRZTHBSA-N 464.518 4.637 30 40 JJEB CCCCCCCN1C(=O)/C(=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)c2ccccc21 100902329 CNMAMWXYJZUPCM-MRCUWXFGSA-N 479.005 4.706 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1C 102709261 IORQDCHQWBNZDW-NHFXJNLRSA-N 483.318 4.689 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccs1 102714810 YNBSSKCMPIVEGH-AYWGPLOBSA-N 463.555 4.704 30 40 JJEB CCCCCn1/c(=N\C(=O)/C=C/c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3ccccc3nc21 102920779 MXGVRIIMXRTDRS-RKRLTPPWSA-N 471.948 4.505 30 40 JJEB C[C@@H]1c2ccc(B3OCCNCCO3)cc2CN1C(c1ccccc1)(c1ccccc1)c1ccccc1 169976056 RQCOQFKQRXOKEP-RUZDIDTESA-N 488.440 4.887 30 40 JJEB CCOc1ccc(N=C2S/C(=C\c3ccc(O[C@@H](C)C(=O)O)c(OC)c3)C(=O)N2CC)cc1 409012007 IJHSCVCXWOQRQR-BXJNMILLSA-N 470.547 4.570 30 40 JJEB COc1cc(/C=C2\SC(=Nc3ccc4ccccc4c3)N(C)C2=O)ccc1O[C@@H](C)C(=O)O 409014737 YHZKKWMAPNDHRR-VWUXGNRQSA-N 462.527 4.934 30 40 JJEB Cc1ccc(C(=O)O)cc1/N=C\c1cc(Br)cc(I)c1O 409097119 FTGXKQAOLLAKDX-WSVATBPTSA-N 460.065 4.517 30 40 JJEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(N2CCOCC2)cc1 409305047 LPBGZFMAPLFQBP-UHFFFAOYSA-N 478.474 4.801 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409357954 KUMFEGDBUHRXIW-HSZRJFAPSA-N 493.633 4.639 30 40 JJEB O=C1CN(CCCCN2CCN(c3ccc(F)cc3)CC2)C(=O)C1=C(c1ccccc1)c1ccccc1 8399065 OITMWGKDVOSZNL-UHFFFAOYSA-N 497.614 4.641 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccccc1 9186522 VDXHLUMPQHGGOP-NPJIAGGLSA-N 464.606 4.793 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 9359775 XSTVRGWUVNVOOX-NPMXOYFQSA-N 460.917 4.837 30 40 JJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 9460760 WSKIAMAXQNXAGW-NRFANRHFSA-N 477.388 4.921 30 40 JJEB CNC(=O)[C@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2cccc(C(F)(F)F)c2)S1 9763273 BJKCMIHLGNDQQK-ODUMHZPLSA-N 469.916 4.669 30 40 JJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(Cl)c1 9850331 HWTDGBPNQHEFEY-HGFVNXKRSA-N 471.966 4.663 30 40 JJEB CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc21 9970895 OREKIRNQGPKCJC-HNENSFHCSA-N 459.329 4.825 30 40 JJEB C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2cccc(C)c2)n1C 10240753 STVKYMIPXUVXML-UHFFFAOYSA-N 477.453 4.921 30 40 JJEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2c(O)ccc3ccccc23)c([N+](=O)[O-])c1 12529003 XNKUDYJRSPCUPW-MFKUBSTISA-N 492.513 4.709 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 16751263 GVHABLLXNGGFCC-UZTOHYMASA-N 498.579 4.942 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1 27988018 JBHUQRQPJNFCRG-RUZDIDTESA-N 497.588 4.662 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nccs4)[C@@H]3c3cccc(Cl)c3)ccc2O1 102666663 FLNPSZSOFKDRKE-QPAAHAPSSA-N 452.919 4.746 30 40 JJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc(Br)c1 102868094 JGPUVRFWWJTINS-JBCNATCCSA-N 488.378 4.695 30 40 JJEB CCOC(=O)Oc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc1OC 408863707 OSNNHXQQEZITOK-ZDLGFXPLSA-N 462.911 4.784 30 40 JJEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1 408889184 AORRQRKEBLRBAN-ZMOGYAJESA-N 465.358 4.893 30 40 JJEB CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1 409129819 MJGICWYXDDUMOJ-UWVCUNFCSA-N 498.495 4.513 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3ccc(F)cc3)cc2Br)C1=O 409148647 ZEJBBZKRARZPRO-VCHYOVAHSA-N 475.314 4.645 30 40 JJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC 409277182 AEKIVKPKWPAFLV-UHFFFAOYSA-N 464.747 4.800 30 40 JJEB N#Cc1ccc(OCc2ccc(C(=O)N3C[C@H]4CC[C@H]3[C@H]3CN(Cc5ccccc5)C[C@H]43)o2)cc1 594662982 NHQPAXHWEYEJAG-RIPKLYFCSA-N 467.569 4.713 30 40 JJEB COc1ccc2occ([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3ccccc3OC)C5=O)c(=O)c2c1 1081801576 URAKKXRMEOPHRP-SFQCIDFKSA-N 496.471 4.867 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn([C@@H](C)C(=O)O)c2ccccc12 1531285036 DLTUUHUFTWLRSA-DSKMXOTJSA-N 481.350 4.594 30 40 JJEB COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 626689 DIWICMDQVUBUGX-HSZRJFAPSA-N 469.578 4.802 30 40 JJEB C=CCn1c(SCC(=O)N2c3ccccc3C[C@@H]2C)nc2scc(-c3ccco3)c2c1=O 2616819 KPOWHMDFZWRVPX-HNNXBMFYSA-N 463.584 4.974 30 40 JJEB COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 9235262 NQYSVTHCVBVYMV-IBGZPJMESA-N 450.447 4.820 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OC(C)C)cc2)cc1 20219535 KPMHUXVLCIEREN-RUZDIDTESA-N 480.605 4.793 30 40 JJEB C=C(C)COc1cc2oc(=O)c(CC(=O)Nc3ccc(CN4CCOCC4)cc3)c(C)c2cc1Cl 20623987 XKANNUFBWVOKIA-UHFFFAOYSA-N 496.991 4.723 30 40 JJEB COc1ccc(C(=O)C2=CN(c3ccc(OC)c(OC)c3)c3cc(F)ccc3S2(=O)=O)cc1OC 32984508 PHRYKILESDNZLF-UHFFFAOYSA-N 499.516 4.510 30 40 JJEB N#C[C@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 49672415 KZKNAHFUQUKMNA-DACFSCGWSA-N 489.579 4.773 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1 102934099 DXFCZJPHFKHCFK-BUVRLJJBSA-N 495.001 4.725 30 40 JJEB N#Cc1ccccc1COc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O 408868360 PRYCEEFOQCLSHC-QRVIBDJDSA-N 487.512 4.951 30 40 JJEB C#CCOc1c(Br)cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OCC 409080222 NEWWUERIOOQGLV-AQTBWJFISA-N 477.424 4.592 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1 678772 WBXDQYFJRZCORR-CJAUYULYSA-N 465.521 4.768 30 40 JJEB COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CCC3)c1 8414748 BIOSGXRFRMSKSS-QHCPKHFHSA-N 454.473 4.589 30 40 JJEB Cc1c(/C=C2\S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)c2ccccc2n1CC(N)=O 8453604 MGZPNKXCINPNMX-BDMQEEMLSA-N 458.587 4.982 30 40 JJEB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3(C#N)CCCC3)ccc2N2CCCCC2)cc1 9352300 RQJPQUABRQOWOM-UHFFFAOYSA-N 482.606 4.509 30 40 JJEB C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1cc(Br)ccc1Cl 9667397 VXBVGUCQDYLLNG-UHFFFAOYSA-N 492.757 4.998 30 40 JJEB N#C[C@@H](c1ccc(Br)cc1)N1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1 20265576 IGAONFVLUHPZQU-PMACEKPBSA-N 474.200 4.659 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1C 24081062 WLIWZDDBLQTPCA-DEOSSOPVSA-N 450.579 4.657 30 40 JJEB COc1ccc(/C=N/N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)CN3[C@@H]2c2ccc(C)cc2)cc1 35494232 RPWXJMZIBGOAJD-SNMGAZDFSA-N 450.542 4.787 30 40 JJEB biogenic CCOc1ccc(/C=C2\S/C(=N/C3CC3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 36611305 IVBUNQJTCUIHDT-IVCURSBOSA-N 452.576 4.780 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)s1 225163963 KYWMGDLIQHFPRI-UHFFFAOYSA-N 481.024 4.831 30 40 JJEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/N=c3nc(O)c4ccccc4n3-c3ccccc3)o2)cc1 408731309 JPQHNXUAADVMSU-WGOQTCKBSA-N 451.442 4.834 30 40 JJEB Cc1cc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 408781756 FPKDRIFVZSERIG-JLPGSUDCSA-N 476.577 4.961 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C\c3cccc(OC)c3OCc3cccc(C(=O)O)c3)S2)cc1 408966070 MQNNREGHYRBMTG-HYARGMPZSA-N 490.537 4.873 30 40 JJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C)cc1 409008581 YFZRFZIMFQFKLW-QFEZKATASA-N 493.476 4.674 30 40 JJEB CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)O 409049252 VYSZMTXFEDECJG-UHFFFAOYSA-N 468.546 4.949 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OC)c1OCCC 409069882 BBBSLICLGHPCNE-XDHOZWIPSA-N 468.937 4.841 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCc2ccccc2)S1 409078824 IGBYWNHEFVNWLI-HKWRFOASSA-N 451.544 4.613 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3OCC#N)cc12 409285290 NDWQHCXRXACPOJ-UHFFFAOYSA-N 493.523 4.669 30 40 JJEB COc1cc(OC)c(OC)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409290568 MHNMQKQYWJBKFH-UHFFFAOYSA-N 483.446 4.990 30 40 JJEB C=CCn1c(SCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)nnc1-c1ccncc1 949864 FSXXAQUNIYLWJZ-UHFFFAOYSA-N 483.022 4.958 30 40 JJEB Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc23)c1 1884960 XLSZWSIZNCGBCB-CCVNUDIWSA-N 479.500 4.826 30 40 JJEB C=C(C)COc1ccc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1OCC 2061341 TYANCBVFUMVSDQ-WQRHYEAKSA-N 489.309 4.989 30 40 JJEB CCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C#N)c3)c2)cc1 2637702 RIGHNJJZTAGGGL-UHFFFAOYSA-N 455.923 4.663 30 40 JJEB COc1ccc([C@@H]2C(C(C)=O)=C(Nc3ccc(Br)cc3)C[C@@](C)(O)[C@H]2C(C)=O)cc1 8424885 FFFRFJNTNOZHDD-TZRRMPRUSA-N 472.379 4.856 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 9374503 HKLXYZIPVZNAGZ-UPCLLVRISA-N 470.481 4.697 30 40 JJEB COc1ccc(/N=C2\S[C@H](C(=O)NCCc3ccccc3)CC(=O)N2Cc2ccccc2)cc1 9763645 XRMZRVBFGUZRNX-HZVWYJMBSA-N 473.598 4.576 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccccc3OC)c2c1 15920328 VIMCUYKZKHBCKQ-XMMPIXPASA-N 472.497 4.599 30 40 JJEB O=S(=O)(/C=C/c1ccccc1)N1CCN(C/C(O)=N/c2cc(C(F)(F)F)ccc2Cl)CC1 35535508 DLLRGIHLJHMNHI-MDWZMJQESA-N 487.931 4.565 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1OC 102864555 LOFAGOLZFJZIQF-YDJIHCHBSA-N 468.506 4.543 30 40 JJEB Cc1ccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1C 216030327 GPCYZFDGSZGXKE-UHFFFAOYSA-N 454.577 4.808 30 40 JJEB COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(Cc2ccco2)C1=O 409250984 ZFLNXPRRNGHPBE-GCNWNYGFSA-N 475.570 4.929 30 40 JJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1OC(C)=O 409301376 CFDHLWJACZXVLN-UHFFFAOYSA-N 481.430 4.898 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC(C)=O 409327428 TWCJLQSTXLTDFI-AWEZNQCLSA-N 485.382 4.546 30 40 JJEB C#CCOc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1OC 409402483 IJEBEFZBYZUNLA-UHFFFAOYSA-N 488.341 4.729 30 40 JJEB COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(OC)c2)C4=O)c(OC)c1 604406149 XGGWJDIOPGIRKC-BTMMFNIDSA-N 488.492 4.778 30 40 JJEB biogenic CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(=O)OC)c2ccccc12 1531310548 ZMLUNAQQMAWBON-ZXGJNYTGSA-N 495.377 4.682 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 654776 KNPVDVDUPWRLSN-RUZDIDTESA-N 492.528 4.713 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 1243708 JFYNPXUERYYUAF-UHFFFAOYSA-N 455.605 4.535 30 40 JJEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@@]5(O[C@@H]6C[C@@H](C)CN[C@@H]6[C@@H]5C)C(C)=C4C(=O)[C@H]32)C1 5014883 UQVIFHXKIPQADQ-IVEKQCMASA-N 467.650 4.752 30 40 JJEB Cc1cc(C)n(-c2nc(N/N=C/c3ccccc3)nc(Nc3ccc(Br)cc3)n2)n1 8384967 OLIVAIOALJXEJA-YDZHTSKRSA-N 463.343 4.626 30 40 JJEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)c(O)c(OCC)c3)C(=O)N2C)cc1 8438924 RIRRXDQSRCTWKV-FRYIGISESA-N 460.939 4.855 30 40 JJEB C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc([C@@H](C)N(C)C)n3-c3ccc(F)cc3)c2C#N)C1 8897079 ZJJCAQXYMGZMKK-HUUCEWRRSA-N 498.653 4.818 30 40 JJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 9008461 SZYPJBOGURLXPG-LJQANCHMSA-N 461.455 4.889 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(C3CC3)c2C)nnc1[C@@H]1COc2ccccc2O1 9461526 JPKLUNWWLPJABW-QFIPXVFZSA-N 450.564 4.705 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cccc(Cl)c1 20132178 FRGPCWBQFZCSQM-QFIPXVFZSA-N 456.970 4.659 30 40 JJEB CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1 22570209 KHCWAJOSYRUAMU-MFKUBSTISA-N 462.531 4.865 30 40 JJEB N#Cc1c(N2C(=O)C[C@@H](Sc3ccc(N)cc3)C2=O)sc2c1CC[C@H](c1ccccc1)C2 22868839 GFQDEZXFVGTVAX-KSFYIVLOSA-N 459.596 4.899 30 40 JJEB N#C[C@H](C(=O)CN1CCN(c2ccccc2)CC1)c1nc(C23CC4CC(CC(C4)C2)C3)cs1 35973903 YLHKKGKYJYULAN-KSJZQUJJSA-N 460.647 4.609 30 40 JJEB C#CCOc1ccc(CN2CCC[C@H](c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)C2)cc1 57774518 FCOYZLUVGFHLNI-SFHVURJKSA-N 455.480 4.642 30 40 JJEB CN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)S/C1=N/c1ccc(Cl)cc1 100263744 IGTLFUSSUQFTHK-CYNURGJPSA-N 499.761 4.535 30 40 JJEB C=CC/N=c1/scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc(OC)c(OC)cc1OC 103371461 MCJDFSQTXSJACP-REULJLIVSA-N 475.517 4.813 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3c(C)n(C)n(-c4ccccc4)c3=O)[C@H]2c2ccccc2F)cc1 104169551 SSDVMYDPOXSJSP-QKJBWNOYSA-N 497.526 4.558 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Cl 408877568 SKESWXFRDFLKSC-YVLHZVERSA-N 479.316 4.820 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)S1 409082858 TYTBVRSCSVSTLU-ZHZULCJRSA-N 469.534 4.753 30 40 JJEB CCOc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409285160 VMHMUKJMAKAEOC-UHFFFAOYSA-N 454.442 4.999 30 40 JJEB COC(=O)c1cccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)c1 409286194 VYVZKOTVKLMVIX-UHFFFAOYSA-N 493.361 4.544 30 40 JJEB COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCC(=O)OC(C)C 409298937 OKCRHIONODEITQ-UHFFFAOYSA-N 477.561 4.665 30 40 JJEB CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(NC(C)=O)cc1 939693 HWOZBBLVYWUBME-UHFFFAOYSA-N 455.518 4.865 30 40 JJEB C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)nnc1-c1ccco1 949854 JBFYSGAUEIOHCJ-UHFFFAOYSA-N 455.540 4.641 30 40 JJEB N#Cc1c(NC(=O)C(F)(F)F)sc2c3c(=O)c4ccccc4c(=O)c=3oc3ccccc3c12 1650465 YVHLTFVHTRFJQO-UHFFFAOYSA-N 466.396 4.618 30 40 JJEB in-vitro O=C(Nc1ccccc1F)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2F)S1 2228916 AKGCILHCZKLOIA-YRUIYKTESA-N 495.507 4.854 30 40 JJEB COc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21 2423569 BEPJVHFCWHTONX-MZJWZYIUSA-N 491.960 4.544 30 40 JJEB O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1/N=C/c1ccc(OC(F)F)cc1OC(F)F 3366503 ZRZJGPOVYISHBI-JQAMDZJQSA-N 477.326 4.581 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2)nc1C 6144022 LAFMBFRRYHAGSV-IBGZPJMESA-N 478.501 4.716 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(CC)cc2)cc1C 8742453 XPGPNOVVTMYLJC-DEOSSOPVSA-N 451.563 4.961 30 40 JJEB C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c(C)c12 8877481 RVWQXQUGJJVBET-UHFFFAOYSA-N 489.568 4.552 30 40 JJEB biogenic COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 8901747 MGXPKRNPZLGJDP-NRFANRHFSA-N 492.509 4.698 30 40 JJEB CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 8980284 FMARDDZQERFWOT-QFIPXVFZSA-N 457.578 4.687 30 40 JJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(F)cc1 9846296 QCULWFUIOKFHHZ-BJUXRVGASA-N 462.344 4.735 30 40 JJEB C=CCn1c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)nnc1-c1ccncc1 9867159 VWGGIGFJRKCSBS-QFIPXVFZSA-N 484.585 4.898 30 40 JJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Oc2cccc3cccnc23)c1 12529532 JAHPSCNCJPKDGV-UHFFFAOYSA-N 474.538 4.844 30 40 JJEB C=CCOc1ccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 14398393 QNXIJUGXBCDDIH-UHFFFAOYSA-N 457.379 4.743 30 40 JJEB C=CCOC(=O)[C@@H]1[C@@H](C(=O)OCC=C)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 17283906 CJKWEXMFQPNNTL-WKYFLPQNSA-N 468.975 4.523 30 40 JJEB COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)cc1 20065647 HRRMYORVCJXNRE-RLMNYEENSA-N 455.466 4.576 30 40 JJEB CCOC(=O)Cc1ccc(/N=C/c2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)cc1 100218493 RFFAZWMVGIIOJK-VFCFBJKWSA-N 472.545 4.778 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc(O)c1 170264002 KKKMJULYAXFYJB-HXUWFJFHSA-N 474.351 4.548 30 40 JJEB C[C@@H]1Cc2cc(C(=O)Nc3ccc(C4(C#N)CC4)cc3)ccc2N1S(=O)(=O)c1ccccc1 225850161 CVJIIGQAHQGITI-GOSISDBHSA-N 457.555 4.634 30 40 JJEB C#CCOc1cc(Br)c(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 408785635 ADMVAZNIBRGQSN-ZRELAVNMSA-N 473.392 4.632 30 40 JJEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc([N+](=O)[O-])c1O 408859502 XNKLWKLWGFZNRD-MYKKPKGFSA-N 455.492 4.523 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc3ccccc23)c(OC)c1 409126535 CDQPSOGAPJNWIZ-RUZDIDTESA-N 485.536 4.892 30 40 JJEB C=CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC 409306850 RZYWSSZXADWCTN-UHFFFAOYSA-N 462.731 4.576 30 40 JJEB Cc1ccc(S(=O)(=O)Nc2c(C#N)c3nc4ccccc4nc3n2CCc2ccccc2)cc1 2312972 LELSUDWAEKAZRM-UHFFFAOYSA-N 467.554 4.808 30 40 JJEB C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(F)cc1 2727925 NBTMDLCRUCGGRT-DJUDNFEDSA-N 462.344 4.735 30 40 JJEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c(Br)cc1OCC#N 2772628 ISYDIARNXJFZED-UHFFFAOYSA-N 472.335 4.878 30 40 JJEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 12562595 GQPXRZGIZUEPCQ-OEAKJJBVSA-N 474.926 4.894 30 40 JJEB COC(=O)c1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)cc1 15220924 KZNIEQWOTOBYLS-QMFOPCRCSA-N 461.949 4.894 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 16739872 JUMRTRHEUHYBLC-YISMEOAQSA-N 477.405 4.605 30 40 JJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)cc1 24146889 YUERTUWTBISSGH-AFMDSPMNSA-N 492.616 4.719 30 40 JJEB CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 32506532 UEBOTILPRAOJPI-CWEVOKTGSA-N 488.475 4.516 30 40 JJEB N#Cc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccc(F)cc3)c2)cc1 33264975 SGEAMOYHHOQHNL-UHFFFAOYSA-N 485.544 4.544 30 40 JJEB Cc1ccc(OCc2nc(C#N)c(NC[C@@H](c3ccc(Cl)cc3)N3CCOCC3)o2)c(C)c1 35672060 CYRVAXSHFPOWDF-QFIPXVFZSA-N 466.969 4.881 30 40 JJEB CCCCOc1cccc(N2/C(=N/C(=O)[C@H](CC)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 105359734 UIVBODYCOITOQR-WRXYWBPHSA-N 486.659 4.661 30 40 JJEB O=C(COc1cccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1)Nc1ccc(F)cc1 107539739 DUKIUNSDYRDNQW-UHFFFAOYSA-N 460.505 4.544 30 40 JJEB Cc1ccc(S(=O)(=O)Oc2cccc(/C=C3\SC(=Nc4ccccc4)NC3=O)c2)cc1 408533542 YXUJHZFXPSOQDH-QNGOZBTKSA-N 450.541 4.654 30 40 JJEB COc1cc(/C=N/OCc2ccccc2C#N)c(Br)cc1OCC(=O)Nc1ccccc1 408594673 JJNWNYWERANNNM-MZJWZYIUSA-N 494.345 4.898 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 408610486 RGQXAFYXLSBGLR-UHFFFAOYSA-N 456.951 4.739 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)ccc1OCc1ccc(Cl)cc1 408719738 QAFZNMOFYRNJTA-FBBNEBLTSA-N 476.960 4.849 30 40 JJEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)S2)c1 408853118 PYKIZVUDFZLZQU-MTJSOVHGSA-N 475.526 4.691 30 40 JJEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccc([N+](=O)[O-])cc1 408897766 ODSUJRMMTFQLCW-UHFFFAOYSA-N 474.513 4.883 30 40 JJEB CCOc1ccc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc1I 408905104 SZTAVWDAJYCZNS-BOPFTXTBSA-N 480.327 4.590 30 40 JJEB COC(=O)[C@H](C)Oc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1 409289715 HTFHBHMPHTWNAO-KRWDZBQOSA-N 497.507 4.641 30 40 JJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc2ccccc12 409362046 RSOZQVGYPZFWRX-UHFFFAOYSA-N 492.004 4.932 30 40 JJEB COC(=O)[C@@H](C)n1c(C)c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 1531385198 RGRJRVPDFHDRFV-HRJIBFCWSA-N 464.525 4.943 30 40 JJEB COc1cc(C(=O)OCCOc2ccc(C=CC(=O)c3ccccc3)cc2)cc(OC)c1OC 2049251865 GSXBZRHRPGKPIK-UHFFFAOYSA-N 462.498 4.844 30 40 JJEB CCCCCNC(=O)c1c(N)n(/N=C/c2cccc(Br)c2)c2nc3ccccc3nc12 8836181 FCUHCSZRWJCJSK-MZJWZYIUSA-N 479.382 4.731 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 9008456 MANNAECTAHJGGY-MRJHHRETSA-N 475.372 4.542 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 9271369 ZIXVORFFJIKRTC-HSZRJFAPSA-N 479.964 4.994 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OCC=C)cc2)cc1 9271650 RKXACKPWIQURTR-CJJGVWJISA-N 490.600 4.580 30 40 JJEB Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(C(C)C)cc1 9282420 NPKFBXJOMMAOGL-VWLOTQADSA-N 483.572 4.631 30 40 JJEB Oc1ccc(Cc2ccccc2)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 9310240 FSQILMSRRYPQOU-VFCFBJKWSA-N 471.609 4.595 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC 9349636 HCTMUFYOHODCEF-OAQYLSRUSA-N 460.442 4.529 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1coc2ccc(Cl)cc2c1=O 9762855 NCEFKNDXPJLFPE-HBMPAYLNSA-N 464.905 4.677 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 19904474 FYWGCWGUKZSFJN-WXTAPIANSA-N 465.546 4.920 30 40 JJEB Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)o1 33011632 BMQLEWOCGKLBRR-UHFFFAOYSA-N 468.513 4.656 30 40 JJEB COc1ccc(NS(=O)(=O)c2ccc(/N=C\c3c4ccccc4nc4ccccc34)cc2)nn1 104225860 OEZTYNIIJBNRDF-QQXSKIMKSA-N 469.526 4.738 30 40 JJEB COc1ccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)c2)cc1 107773372 ABRLTAUHZQIDOR-UHFFFAOYSA-N 473.525 4.841 30 40 JJEB N#Cc1ccccc1CO/N=C/c1ccc(OCC(=O)Nc2ccccc2)c(Br)c1 408595773 NZVWAAAKYNXCPD-VULFUBBASA-N 464.319 4.889 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCc2ccc(C)cc2)S1 409087359 TWDPGVJUDIQFFP-QNGOZBTKSA-N 465.571 4.922 30 40 JJEB CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccccc1C#N 409243354 XYRZTZISQNJGHB-ZVHZXABRSA-N 467.525 4.937 30 40 JJEB COC(=O)[C@H](C)Oc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1OC 409295757 FYGZMRKNMYDWSW-KRWDZBQOSA-N 497.507 4.641 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)c(N2CCCC2)cc1C 409295867 PKLRVIZFNAKRFR-UHFFFAOYSA-N 453.384 4.821 30 40 JJEB C#CCOc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409324164 RJBUWFFGVBQROL-OAHLLOKOSA-N 468.351 4.575 30 40 JJEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(Br)c(O)c(Br)c3)C2=O)s1 409335692 LPCOXMRMGMQAJP-VQAQBYFBSA-N 489.214 4.749 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409362155 SBHOAAAZLFKAOX-MRXNPFEDSA-N 469.998 4.648 30 40 JJEB C=CCOc1c(OCC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409403523 IIMBVZPHQZWEHS-UHFFFAOYSA-N 470.485 4.817 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 861422 QMZXBQKBQGYDLY-AVRWGWEMSA-N 495.959 4.809 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 863386 WCYGVCMXEOAWEC-CJAUYULYSA-N 492.528 4.537 30 40 JJEB C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1 2623982 NPICDROINONNNG-UHFFFAOYSA-N 476.668 4.530 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)nc1C 8741068 IHSGSWKJPATOHN-QGZVFWFLSA-N 468.918 4.674 30 40 JJEB COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O 8917874 AFICCCPDJXNCIX-XKZIYDEJSA-N 462.454 4.556 30 40 JJEB biogenic N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)Nc2cccc(Cl)c2)c1 13055975 MZPVOPRGJXABCU-UHFFFAOYSA-N 479.945 4.738 30 40 JJEB N#C[C@@H]1CC(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc(Br)cc1Br 13372422 RNDMPVPQDKUAEY-ZDUSSCGKSA-N 450.090 4.626 30 40 JJEB N#Cc1c(N2CCN(CC(=O)Nc3cccc(Cl)c3)CC2)nc(-c2ccccc2)c2c1CCC2 13610162 WTZJEPXGAGGTIG-UHFFFAOYSA-N 471.992 4.523 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc(F)c2)cc1OC 15920255 KNZZUPDWMZOFEW-QFIPXVFZSA-N 467.518 4.725 30 40 JJEB CCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(CCn2c(C)ccc2C)CC1 20477201 HPGKDBZPEATPNW-UHFFFAOYSA-N 454.622 4.861 30 40 JJEB Cc1c(C#N)c(NC(=O)CN(Cc2ccc3c(c2)OCO3)C2CCCC2)n(Cc2ccco2)c1C 23053532 HZYFYWGLIFLKQS-UHFFFAOYSA-N 474.561 4.730 30 40 JJEB O=C(COc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1OCC(F)(F)[C@H](F)CF 59417110 GILKHMPKJBZELA-MRXNPFEDSA-N 484.324 4.953 30 40 JJEB CCCCN(CCCC)S(=O)(=O)/N=C(\O)c1cn(CCC#N)nc1-c1ccc(C)c(C)c1 62640042 STVSPXSXPXBDAB-UHFFFAOYSA-N 459.616 4.532 30 40 JJEB Cc1ccc(N2C(=O)[C@@H](/C=N/c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)C(=O)NC2=S)cc1 100200262 KVOFPIGQAABVDO-NFCNUSAFSA-N 490.566 4.821 30 40 JJEB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Nc1ccccc1)/C(=N/N=C/c1ccc([N+](=O)[O-])cc1)C2 102448312 ARXHPADNWROMPT-CQZBIATHSA-N 454.552 4.638 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OCC 408805413 JWZKZMCTTXLMRZ-CXUHLZMHSA-N 475.328 4.932 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Cl)OCO2 409309273 DSROZCYTPFPOBQ-UHFFFAOYSA-N 462.731 4.766 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1ccc(C)cc1 409346015 MQCJLTLSZFREET-UHFFFAOYSA-N 450.564 4.736 30 40 JJEB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 2381988 BHRRVDYYTXZXIO-RUZDIDTESA-N 486.490 4.725 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2scc(-c3cccs3)c2c1=O 2886877 IDJYUUWPLPUYBI-UHFFFAOYSA-N 483.596 4.832 30 40 JJEB CC[C@@H](c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1Cc1ccccc1)N(C)C 3349116 YRHAWNFFXHIPEM-FQEVSTJZSA-N 469.014 4.595 30 40 JJEB C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O 3840752 PYOFJTDJOUVYQV-ZQFPJLCMSA-N 488.698 4.579 30 40 JJEB biogenic,in-vitro COc1cc(OC)c(OC)cc1/C=C1/CCC/C(=C\c2cc(OC)c(OC)cc2OC)C1=O 8454820 QOQLPPVRTBCSGN-VRNBXGKJSA-N 454.519 4.958 30 40 JJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1 8845708 RKQMRZCCVZLPRA-RCDICMHDSA-N 491.569 4.742 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 9046482 IJHWFEKHXAFZBR-XMMPIXPASA-N 464.606 4.913 30 40 JJEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 9375192 JYQWWPMWGVJCLJ-HXUWFJFHSA-N 491.481 4.979 30 40 JJEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 14133467 LFUAJXWIDPVKAS-UHFFFAOYSA-N 494.617 4.956 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(I)c(O[C@@H](C)CC)c(OCC)c2)C1=O 16610343 KGINUDYNWWXVSO-JASJWYONSA-N 485.343 4.537 30 40 JJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3cccc4ccccc34)ccc2O1 16749942 NCAFNGXNIJVUQO-WOILTVAASA-N 469.537 4.921 30 40 JJEB N#Cc1ccccc1NC(=O)CSc1nccn1-c1cccc(C(=O)NCc2ccc(F)cc2)c1 33264973 WAPJUYVZASTWRM-UHFFFAOYSA-N 485.544 4.544 30 40 JJEB C=CCOc1cccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)c1 59566447 SWGKGWYSWFWHCB-ONNMZWHZSA-N 470.529 4.927 30 40 JJEB COc1cc([C@H]2C(C(=O)C3CC3)=C(O)C(=O)N2c2ccc(OC(F)F)cc2)ccc1OC(F)F 62621080 RCEFRQKQPQOLMC-SFHVURJKSA-N 481.398 4.777 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1 102599467 IQCKNCJPKSKPKR-NXLSWJSLSA-N 458.514 4.588 30 40 JJEB CN1/C(=C\C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)C(C)(C)c2ccccc21 102932509 REXJCXFSHSQLIN-HMAPJEAMSA-N 495.428 4.509 30 40 JJEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cccc1OC 408533971 RQRPHIXJDAIKOD-WQRHYEAKSA-N 458.923 4.588 30 40 JJEB C#CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OC 408572986 SADTUXAHPFIKGZ-HXUWFJFHSA-N 472.954 4.668 30 40 JJEB Cc1c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c2ccccc2n1Cc1ccccc1C#N 409101792 XZBVYXWVXOMFRE-CIAFOILYSA-N 461.568 4.546 30 40 JJEB CC(=O)Oc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409297911 XZZLGPROCJQEHN-UHFFFAOYSA-N 496.401 4.798 30 40 JJEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)NCCc1ccccc1 409361699 PMPXNEAKEPEZJM-UHFFFAOYSA-N 452.649 4.657 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2)cc1OC 1413316 KDVFMGKIVOKDIZ-XMMPIXPASA-N 461.489 4.664 30 40 JJEB N#Cc1c(NC(=O)CCSCCC(=O)Nc2sc3c(c2C#N)CCC3)sc2c1CCC2 1802744 DNSACGJBHOPBMF-UHFFFAOYSA-N 470.645 4.621 30 40 JJEB CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1Cl 6134710 GHMWHOPFCNCDSS-FSJBWODESA-N 466.991 4.997 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccnc2)c1 6176965 HMOCEAVSJNUFLR-HXUWFJFHSA-N 465.303 4.636 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8441292 WXCQHSQQUSQGOP-RUZDIDTESA-N 483.524 4.863 30 40 JJEB N#CCc1ccc(NC(=O)Cn2cnc3scc(-c4ccc(Br)cc4)c3c2=O)cc1 9124809 SHWFHFLFKLYOHT-UHFFFAOYSA-N 479.359 4.592 30 40 JJEB COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O 9280994 DKWOLZGBSVLMAR-RUZDIDTESA-N 488.540 4.609 30 40 JJEB Cc1c(C#N)c(NC(=O)COC(=O)CCC(=O)c2ccc3c(c2)CCC3)n(C2CCCC2)c1C 10418706 WUDLVRFYWYXIJL-UHFFFAOYSA-N 461.562 4.725 30 40 JJEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 59410192 PGVFNGOKIOIAPY-OAWJURRESA-N 484.637 4.603 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102436558 INWQAKNQWNUENH-NXLSWJSLSA-N 473.573 4.701 30 40 JJEB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2)cc1 102863247 RGHRGTBKBUTSJT-KMDXXIMOSA-N 469.566 4.858 30 40 JJEB CCN1C(=O)/C(=C\c2cc(Br)ccc2OCC(=O)OC)S/C1=N/c1ccc(F)cc1 409235462 QFCKHQCHMDGXID-JTNUTMTLSA-N 493.354 4.764 30 40 JJEB CCOc1cc(/C=N\N2C(=O)CSC2=S)cc(Br)c1OCc1ccccc1 409338685 OKCDOXCKTRRDOK-FBHDLOMBSA-N 465.394 4.621 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc(OC)c1OC 409354482 GGNKPTPHXKTWHO-YVLHZVERSA-N 492.475 4.525 30 40 JJEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1OCc1ccccc1 658141 VXTSZXICQBOFAC-BUVRLJJBSA-N 489.391 4.739 30 40 JJEB O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)c1c(O)nc(SCc3ccccc3)nc1N2 959855 PXEYWDSUKPEABT-HXUWFJFHSA-N 459.527 4.768 30 40 JJEB COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1ccc([N+](=O)[O-])cc1Cl 2792528 FEFWUASEXINXDW-GZIVZEMBSA-N 469.857 4.536 30 40 JJEB FC(F)(F)c1ccccc1NC(=S)N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1 3275950 NMAKLTOFELIMHL-VULFUBBASA-N 491.564 4.986 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c(C)c1 4126055 FWDUKZXMUCOAHN-DEOSSOPVSA-N 458.489 4.872 30 40 JJEB COC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 9075574 IBXGRFRXLLGABV-YYADALCUSA-N 474.502 4.533 30 40 JJEB CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1Cc1cccnc1 9380666 GFEFFXAEOQGNMD-DEOSSOPVSA-N 458.514 4.576 30 40 JJEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Br)cc2)C3=O)cc1 13655436 KMLKUVHNQALGCN-MTJSOVHGSA-N 487.327 4.842 30 40 JJEB CN1/C(=C\C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)C(C)(C)c2ccccc21 14086046 DBEUZHMOBZIXHG-JLPGSUDCSA-N 469.614 4.709 30 40 JJEB COc1ccccc1NC(=S)/N=C(\NCCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1 18043415 GMBWWMRXJMLJTK-UHFFFAOYSA-N 491.596 4.720 30 40 JJEB CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 20444188 KFRJCXCZJYNPMZ-AFMDSPMNSA-N 492.616 4.719 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 26458938 LALZJCSJUPVWCM-QHCPKHFHSA-N 463.461 4.771 30 40 JJEB CC/N=C(/Nc1ccc(OC(F)(F)Cl)cc1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O 100092329 PXUVRUXDSOAIRM-INIZCTEOSA-N 471.888 4.847 30 40 JJEB COc1ccc(CCNC2=C(C(=O)Nc3ccccc3)C(=O)C[C@@H](c3ccccc3)C2)cc1OC 100937714 DBTUDDFKJNGWDX-QFIPXVFZSA-N 470.569 4.875 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1 101313351 NZWYCLBDCLDEHQ-ZHHPLPSFSA-N 477.948 4.613 30 40 JJEB Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2ccc(N3CCOCC3)cc2)N(C)C1=O 408960067 IXYZYYZTBVJHJH-MMKHHPBPSA-N 462.619 4.666 30 40 JJEB CCOC1(OCC)[C@H](/C=C/c2ccccc2)[C@](C#N)(S(=O)(=O)c2ccccc2)C1(OCC)OCC 721534 MGSIIHRFMAUAKD-HRRPPPAESA-N 499.629 4.604 30 40 JJEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(Br)c1 1010087 RETSREZOZMDDQQ-UZLBHIALSA-N 468.347 4.697 30 40 JJEB C=CCn1c(SCc2cc(F)ccc2F)nc2cc(C(=O)NCc3ccco3)ccc2c1=O 3052194 LKGGULROEGDGPV-UHFFFAOYSA-N 467.497 4.676 30 40 JJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)c(OC)c1OC 9209431 BIMQPGMBBJJESU-MTJSOVHGSA-N 450.418 4.687 30 40 JJEB N#CCSc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 9283253 JIDZORCDRVGBLK-UHFFFAOYSA-N 458.568 4.732 30 40 JJEB Cc1ccc(CN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CCC(C)CC3)SC2=S)cc1 9462304 GSGASQJNDSRAOY-XKZIYDEJSA-N 492.670 4.512 30 40 JJEB CCc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 15920289 XPPJREYGZLGRSL-DEOSSOPVSA-N 461.514 4.680 30 40 JJEB O=C1/C(=C/Nc2ccc(F)c(F)c2)S(=O)(=O)N(Cc2ccc(F)cc2)c2ccsc21 20575817 AKBBFVPGHWUNPE-ZDLGFXPLSA-N 450.463 4.652 30 40 JJEB C[C@@H]1CCc2c(sc3nc(COC(=O)c4ccccc4N/C=C/C(=O)C(F)(F)F)[nH]c(=O)c23)C1 25424646 BGMPDPNVJGZZHU-IDVQTMNDSA-N 491.491 4.523 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCc1ccccc1 33448124 PJKSGYSAXPNYTG-STZFKDTASA-N 467.543 4.602 30 40 JJEB COc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(C(=O)O)cc2)c1 44859283 SNUVAFWTQXYQRU-HSZRJFAPSA-N 486.528 4.500 30 40 JJEB C/C(=N\OC(=O)c1cccc(Br)c1)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 85376480 QWKJCAQZSWHYMR-IKYHASTISA-N 469.335 4.710 30 40 JJEB Cc1cc(=O)c(C(=O)Nc2ccccc2SCCC#N)nn1-c1cccc(C(F)(F)F)c1 95953522 ZWCVBVFNDIYLEL-UHFFFAOYSA-N 458.465 4.818 30 40 JJEB CCCN1C(=O)/C(=C/c2cc([N+](=O)[O-])cc(OC)c2O)S/C1=N/c1ccc(OCC)cc1 97464846 XLYSTHUOZSBKMB-POJNRUHKSA-N 457.508 4.722 30 40 JJEB COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)C(=O)N1C 101650477 YTZHDQBYWVDPAB-OCLJWFPGSA-N 452.363 4.901 30 40 JJEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 408595794 OKCDZSGVSOSMFU-UHFFFAOYSA-N 474.542 4.625 30 40 JJEB CCOc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)ccc1OC(C)=O 408759061 XEAMQQXDHLPDAB-WQRHYEAKSA-N 461.337 4.665 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 408806834 BYCMNFMWAXRDQX-CXUHLZMHSA-N 461.301 4.623 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(OC)c2)S1 409080413 NOIKXUDTSNKTQS-STZFKDTASA-N 499.560 4.761 30 40 JJEB C=CCc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(OCC)c1OCC 409177330 DSDGLKRXRKRQME-HMMYKYKNSA-N 468.600 4.759 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 409297823 XSNJZRXEHJDLIL-UHFFFAOYSA-N 486.709 4.961 30 40 JJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc(F)cc1 409363006 UBZJZVMZDSCALE-UHFFFAOYSA-N 467.884 4.755 30 40 JJEB CCOC(=O)N1CCN(CC2=CC(C)(C)N3C(=O)/C(=N/c4ccc(Cl)cc4)c4cccc2c43)CC1 584906168 CHCSJFFWHYCKIS-BYNJWEBRSA-N 493.007 4.757 30 40 JJEB C#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C1=O 1149593 UXUKPZUJUJZYRM-UNOMPAQXSA-N 472.906 4.895 30 40 JJEB O=C(CCc1ccccc1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F 8711348 SJEWWATZFRZGFG-SFHVURJKSA-N 462.365 4.777 30 40 JJEB Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)n1 9257491 ATNCNRFBYSUEMH-FQEVSTJZSA-N 461.591 4.652 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(CC)CC)c1 9334309 VRDAWKNMWOTFMQ-SBXHHDGASA-N 450.579 4.629 30 40 JJEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(Br)c2)C3=O)cc1 9548074 FTXYJSXMNBKJCP-MTJSOVHGSA-N 487.327 4.842 30 40 JJEB COc1cccc(-n2cnnc2S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)c1 9788872 KJBAWZIMELBKKC-CQSZACIVSA-N 453.593 4.597 30 40 JJEB N#Cc1ccc(/C=C(/C(=O)N2CCCC2)c2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)cc1 9795491 FTGASIGZAWXYNO-XSFVSMFZSA-N 452.539 4.686 30 40 JJEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(Cl)cc2)cc1 12561903 RMVXDRFTBKLAQB-LPYMAVHISA-N 460.899 4.504 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(-c3ccc(C)cc3)no2)nnc1[C@H]1COc2ccccc2O1 13120896 NQGUPMWTBVGQDH-OAQYLSRUSA-N 489.557 4.671 30 40 JJEB CC[C@H](C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 49625221 FWWGAEHCRFPKBR-NLRNRLRDSA-N 469.589 4.619 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccccc1 104376305 YJYGBXPDUBUBBN-LYGZAUHZSA-N 495.373 4.568 30 40 JJEB COc1cc(/C=N/n2c(-c3ccc(O)cc3O)cs/c2=N/c2ccc(F)cc2)ccc1O 104738211 FNGOENAQQHXPGL-IQXCXKBSSA-N 451.479 4.596 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cc2cccc(OC)c2o1 107786402 LEEQBKPFXVIVJI-UHFFFAOYSA-N 465.491 4.525 30 40 JJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(Cl)c3)c(OC)c2)SC1=S 408573710 KBDDXDLCMVTMGW-ODLFYWEKSA-N 474.991 4.753 30 40 JJEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)cc1 408834808 MCUVJHKTEGAJGN-KOEQRZSOSA-N 468.509 4.805 30 40 JJEB C=CCN1C(=O)/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C(=O)NC1=S 408901412 FBFDEWYLOCTMOB-HZHRSRAPSA-N 451.551 4.656 30 40 JJEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc([N+](=O)[O-])c1O 408916882 HXTXZGYFQNDREY-WXUMLGSOSA-N 451.460 4.706 30 40 JJEB CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)c(Br)cc1OC 408963643 DATCKGGONMYOSJ-VCHYOVAHSA-N 463.353 4.757 30 40 JJEB Cc1ccc(NC(=O)COc2ccc(/C=N/Nc3ncccc3[N+](=O)[O-])cc2Br)cc1 409103737 BQQQSQQCWSSXAQ-WYMPLXKRSA-N 484.310 4.524 30 40 JJEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1 409265160 SMWOWMPTPGAUIM-UHFFFAOYSA-N 486.568 4.804 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC)c([N+](=O)[O-])c1 409327012 PXKNAIIRSYOROK-UHFFFAOYSA-N 493.745 4.954 30 40 JJEB COc1ccc(N=C2S/C(=C\c3cn(CC(N)=O)c4ccccc34)C(=O)N2Cc2ccco2)cc1 409385509 MSKFLMFYYMEQGJ-SNSUMWEISA-N 486.553 4.532 30 40 JJEB COC(=O)COc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531383591 MZDHTCRVUDBEHE-UVHMKAGCSA-N 482.323 4.804 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nnc1[C@@H]1COc2ccccc2O1 8896718 RDPZQWZLUDDJDL-QHCPKHFHSA-N 491.617 4.698 30 40 JJEB CCOC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(OC(C)=O)cc2)[C@@H]1c1ccco1 9015567 CTCYTGUEYIQDTL-VZTVMPNDSA-N 496.519 4.529 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccncc1 9043279 SGKYXHYYXDBTJK-ONQGDUAMSA-N 499.611 4.733 30 40 JJEB COc1ccccc1C(=O)N1CCN(c2oc(-c3ccc(COc4ccccc4C)o3)nc2C#N)CC1 33011642 XGSJBJQDJVSOSL-UHFFFAOYSA-N 498.539 4.665 30 40 JJEB COC(=O)c1ccc(Cn2cc(/C=C3\SC(=Nc4ccc(OC)cc4)NC3=O)c3ccccc32)o1 409393610 RGXXJFMBPCWJLN-QRVIBDJDSA-N 487.537 4.969 30 40 JJEB Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1Cc1ccc(Br)cc1 409408364 QAVIXOSGUCCAKM-BYIOMEFUSA-N 488.385 4.902 30 40 JJEB C#CCn1c(C)c(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)c2ccccc21 1531297280 XVRRTVGFRUAFGF-CVKSISIWSA-N 461.363 4.890 30 40 JJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@@H](c3ccc(O)c(OC)c3)CC(=O)O4)C1=O)cn2C 1547138114 IMXVKQPCVHDWRW-UEAIBJGASA-N 497.503 4.958 30 40 JJEB C=CCc1ccccc1OCCn1cccc1/C=C1\C(=O)N=C(O)N(c2ccc(CC)cc2)C1=O 2263446 BVEZGRHEDNJDNC-LYBHJNIJSA-N 469.541 4.729 30 40 JJEB COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2sccc2C)C3=O)cc(OC)c1OC 2423864 BOFGUYLHQRPKTP-PDGQHHTCSA-N 452.484 4.918 30 40 JJEB COc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 2757329 MYHZTKTYCISVBZ-VWLOTQADSA-N 461.558 4.921 30 40 JJEB C=CCOc1cc(Br)c(/C=C2\C(=O)N(Cc3ccccc3)C(=S)N2C)cc1OC 2799811 RGANJECJUHANCQ-WOJGMQOQSA-N 473.392 4.623 30 40 JJEB COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1OC(=O)c1cccs1 3242251 NOKILCQNJXOQIF-BRJLIKDPSA-N 465.556 4.508 30 40 JJEB N#Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1 3359976 OQIUKURANKMOCM-UHFFFAOYSA-N 478.480 4.590 30 40 JJEB CCOc1cccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 6197089 HWHMWEKYYJPSSM-BCHFMIIMSA-N 477.557 4.637 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1OC 6240099 WEGRGOIDPFDNOP-DEOSSOPVSA-N 461.489 4.664 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 9425202 UGTUNAMVVAXXPI-NSYGIPOTSA-N 484.508 4.739 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1 9428643 BBVSLNKEAWKLQC-DEOSSOPVSA-N 458.514 4.658 30 40 JJEB C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccccc4Cl)o3)cc2)C1 12421263 IXSAAPZKJZLMHZ-INIZCTEOSA-N 470.982 4.899 30 40 JJEB Cc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])s1 12529326 NMIRFFLZBJYGRL-RGVLZGJSSA-N 450.929 4.865 30 40 JJEB CCn1cc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cn1 22579456 YFNFAEQBJDPYJD-FQRUVTKNSA-N 467.573 4.607 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2F)c(C)c1 24081148 KLOZKTBPZIZFGG-DEOSSOPVSA-N 466.553 4.619 30 40 JJEB COc1cccc(/C=N\Nc2nnc(N/N=C\c3cccc(OC)c3OC)c3ccccc23)c1OC 31670027 YFJUIJDONAIVMR-USYBVIFISA-N 486.532 4.556 30 40 JJEB COc1ccc(/C=N/Nc2nc3ccccc3nc2N/N=C/c2ccc(OC)cc2OC)c(OC)c1 31830380 MKABGEDKYGYEOY-DPCVLPDWSA-N 486.532 4.556 30 40 JJEB COc1ccc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)cc1Oc1nc(Cl)ncc1F 33397795 TXCFHEHVHRBHBF-WPDGFUPNSA-N 485.928 4.602 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 33803837 VWLUKGSTPTXSOM-SFHVURJKSA-N 493.633 4.565 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)[C@H]3c3ccccn3)c2c1 35164112 LHOVVPGYTIOOMB-QDBZKISHSA-N 479.536 4.792 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCC)cc2)cc1 102708061 ICNPBLWZSJEDGC-SBXHHDGASA-N 458.514 4.501 30 40 JJEB Cc1cc(N=C2NC(=O)/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)S2)cc(C)c1Br 408761969 IUOUQHYMHYVNSD-OMCISZLKSA-N 476.308 4.594 30 40 JJEB C=CCc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc(OC)c1OC 409144112 XKCGCJDTHGUBTE-UNOMPAQXSA-N 489.018 4.940 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(O[C@H](C)C(=O)O)cc3)cc12 409278187 DQGOPWQCRPEVHS-MRXNPFEDSA-N 483.480 4.552 30 40 JJEB CC(=O)c1ccc(-c2ccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)o2)cc1 409288860 CGMMCPQQKQVRRK-UHFFFAOYSA-N 450.292 4.812 30 40 JJEB COc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br 409289079 DQPDTZCPWZZUTD-UHFFFAOYSA-N 485.563 4.774 30 40 JJEB CC(C)OC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409293596 ZBGHECAVOLYECR-UHFFFAOYSA-N 492.532 4.565 30 40 JJEB C#CCOc1c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc(Br)cc1OC 409342074 DDTMBOOXKCLSEF-WQRHYEAKSA-N 474.401 4.871 30 40 JJEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)cc1OC 937257 KKYDNIHTCPDPJF-JOCHJYFZSA-N 489.597 4.952 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nc2scc(C3CC3)c2c1=O 3444516 RRKUPDHLJGYYAS-UHFFFAOYSA-N 456.980 4.777 30 40 JJEB O=c1c(Cl)c(N/N=C/c2cc(Br)c(O)c(Br)c2)cnn1-c1ccccc1 3961756 CIMNQEVPHSERFM-ODCIPOBUSA-N 498.562 4.563 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1 8744128 JGHXWGRLQXYRFD-IBGZPJMESA-N 469.291 4.537 30 40 JJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 9302002 ILXCJBARGDFOIC-IBGZPJMESA-N 461.455 4.889 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 9354264 UBXJAXKGFXRWLQ-GKVSMKOHSA-N 455.510 4.797 30 40 JJEB N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1NCc1ccc(F)cc1 12421294 PPDCRAHVMGUCKF-UHFFFAOYSA-N 488.544 4.711 30 40 JJEB COc1ccc(N2COc3ccc4c(c3C2)O/C(=C\c2ccc(OC)c(OC)c2OC)C4=O)cc1 13732328 YLSONEISGWDFFF-QRVIBDJDSA-N 475.497 4.694 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)C1=O 15012804 KPSYNLUPERFXNQ-WOJGMQOQSA-N 476.323 4.845 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccco3)c2c1 15920433 AXYCMTMAOCYSER-DEOSSOPVSA-N 456.498 4.899 30 40 JJEB COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3c4ccccc4nc4ccccc34)cc2)nn1 17130867 OEZTYNIIJBNRDF-WGOQTCKBSA-N 469.526 4.738 30 40 JJEB CCN(C/C(O)=N/Cc1cccs1)C(=O)c1cccc(S(=O)(=O)N(CC)c2ccccc2)c1 32999689 NOJZKDJNMWIOIS-UHFFFAOYSA-N 485.631 4.582 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 102567690 UVBQMHGQUKRLQR-SBXHHDGASA-N 487.508 4.507 30 40 JJEB C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OCC 408570979 MNLNFWCJCUONJA-JOCHJYFZSA-N 454.552 4.958 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(Br)ccc2Br)nnc1-c1ccco1 408596136 OYSLPOHTNKYCSN-UHFFFAOYSA-N 498.200 4.980 30 40 JJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccccc1C#N 408749328 FUNJNZAWAMTKTB-GATIEOLUSA-N 482.294 4.658 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1OCC(N)=O 408912537 NNFYLUUXNZUPLO-AQTFJQEXSA-N 473.554 4.758 30 40 JJEB C=CCOc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I 409238376 NIMGGMXDUVAMKW-LFIBNONCSA-N 480.689 4.607 30 40 JJEB CCOC(=O)c1c(NC(C)=O)sc2c1CCC/C2=N\OC(=O)c1ccc(Br)cc1 1445629 JTMMJMQCHTVFDW-HZHRSRAPSA-N 479.352 4.543 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Br)c2)cc1 6499089 UJEXPFGMAGZJPQ-IBGZPJMESA-N 453.292 4.837 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1OCC 9232762 HSFLVLMZKAFLSQ-QGOAFFKASA-N 474.991 4.850 30 40 JJEB COc1ccc2c(c1)CCc1cc(C(=O)OCC(=O)Nc3c(C#N)oc4ccccc34)sc1-2 9587167 BWMCJGRVHVISFI-UHFFFAOYSA-N 458.495 4.936 30 40 JJEB C=CCn1c(SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)nc2sc(C)c(C)c2c1=O 9666175 ZJRRIFTYWANILG-UHFFFAOYSA-N 466.632 4.917 30 40 JJEB COCCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2Br)S/C1=N\c1ccccc1 9720712 MBZLZGNSFBBVMA-CRUFNBOHSA-N 477.380 4.717 30 40 JJEB C=CCOC(=O)[C@@H]1[C@@H](C(=O)OCC=C)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 100208636 CJKWEXMFQPNNTL-MQXWNXJFSA-N 468.975 4.523 30 40 JJEB O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(O)cc2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1 102866207 NGHCAZNONKLAJQ-ONQGDUAMSA-N 492.531 4.988 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(Cl)c3)[C@@H]2c2ccccc2)nc1C 102872852 LBOYFCOBEHQTRH-GHNGSUTGSA-N 498.944 4.526 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccccc1 102879398 VVFDOALTMWBSSA-NPJIAGGLSA-N 464.606 4.793 30 40 JJEB CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1 102882801 SSQMDHCJKLABEX-SOIUSXPSSA-N 459.498 4.624 30 40 JJEB C=CCN1CC[C@@]23c4c5ccc(OC(=O)CCCCCCCCC)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5 102998688 MZAYMHMGOUESCQ-JXHHNEAKSA-N 481.633 4.642 30 40 JJEB COc1cc(/C=N\OCC(=O)Nc2ccccc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 107668757 QOFZMLTZJFRXII-MXAYSNPKSA-N 469.881 4.825 30 40 JJEB O=C1NC(=Nc2ccccc2I)S/C1=C/c1cccc(Br)c1 408748825 IEMAHBPXENGTOU-NTEUORMPSA-N 485.144 4.945 30 40 JJEB O=S(=O)(NCc1ccc(/C=N/c2ccc(Br)cc2)o1)c1ccc(Cl)cc1 408785394 WYEDORZEJJASHU-SRZZPIQSSA-N 453.745 4.925 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C 408792073 HJPYLFJJRCWDPB-HSZRJFAPSA-N 469.497 4.744 30 40 JJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(I)o3)S2)cc1 408951034 HKOKVTNUEKCOEO-GHXNOFRVSA-N 489.132 4.847 30 40 JJEB C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)C1=O 409072329 NASZBBWULCSFEU-LDADJPATSA-N 473.348 4.689 30 40 JJEB COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O 409288513 APORZKDYVYIIBG-UHFFFAOYSA-N 464.747 4.706 30 40 JJEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OC 409327430 TWJDVUFAQABXKZ-AWEZNQCLSA-N 458.356 4.962 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)ccc1OCc1ccc(Br)cc1 409410162 ZSYCPRIQRLLQQR-LATRNWQMSA-N 485.765 4.823 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(Cl)c1 863523 DTPAUDXAPKTXCT-XDHUDOTRSA-N 467.949 4.892 30 40 JJEB C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3C)N2C1=O 8790200 GMZIKYJEZSIUDK-AHKZPQOWSA-N 490.563 4.875 30 40 JJEB biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9015444 WUMDMLXCABVQSI-HSZRJFAPSA-N 474.469 4.785 30 40 JJEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC(C)=O 9130356 MGHJJFQLBUDRDB-RUZDIDTESA-N 478.545 4.792 30 40 JJEB Cc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccncc2)cc1S(=O)(=O)N1CCCCCC1 12561209 DPODMHGKBXZTEX-PBBVDAKRSA-N 488.613 4.562 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC 18200307 UMGMLZFEJAJYEK-NYHFZMIOSA-N 470.451 4.730 30 40 JJEB COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2cccc(Cl)c2)nc1C 102803336 VKBATUVFFKUWOS-GHNGSUTGSA-N 498.944 4.526 30 40 JJEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223279979 LTKQAWFEYCAMBY-HHHXNRCGSA-N 456.586 4.570 30 40 JJEB COc1cc(Br)cc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)c1OC 408941385 VQYDHMPPRIBWBC-QNPYBZAUSA-N 491.363 4.707 30 40 JJEB Cc1cc(C)nc(N/N=C\c2ccc(OCc3ccc(I)cc3)cc2)n1 409000288 YILRCCXJGWBVII-UUYOSTAYSA-N 458.303 4.723 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1cccc2ccccc12 409346875 MUIYXCZJPVIAEN-UHFFFAOYSA-N 466.453 4.625 30 40 JJEB C[C@H](Oc1ccc(Br)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O 409403130 KSKLRSBIZJCMLU-HNNXBMFYSA-N 492.329 4.560 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(O)c(OCC)c1 844151 UWYWQNXNSGBCIO-LJQANCHMSA-N 478.383 4.721 30 40 JJEB Cc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc3ccccc3c2=O)c1 2623941 PDRKPCFHRMHAPC-UHFFFAOYSA-N 472.545 4.872 30 40 JJEB N#CCCN(C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)c1ccccc1 3303026 USNCZOMNFNFMCA-UHFFFAOYSA-N 486.622 4.975 30 40 JJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1Cl 8861357 CXVHCDWAXYOPGM-UHFFFAOYSA-N 465.358 4.898 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(Br)c1 9836738 QXIRLBSFTVBOHY-RHZWSATBSA-N 471.351 4.689 30 40 JJEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)N1CC(=O)Nc2ccccc21 12534332 XGBRVAQEHNMXTD-UHFFFAOYSA-N 474.489 4.778 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nc2sc3c(c2c1=O)CCCC3 13134997 CIKROUYVLARHME-GFCCVEGCSA-N 488.566 4.689 30 40 JJEB C=CCNc1nn(CC(=O)Nc2c(C)cccc2CC)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1 23125518 FYOTYRHEYFKJOT-UHFFFAOYSA-N 491.983 4.943 30 40 JJEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1C(=O)O)c1ccc(Cl)cc1Cl 23983448 CQZXJYUNRRXYMD-INIZCTEOSA-N 475.309 4.931 30 40 JJEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cc(Br)c(O)c(Br)c1 59105682 HHPVWOTUEWAMNO-NTUHNPAUSA-N 472.133 4.948 30 40 JJEB CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CO)C(=O)O)C2=O)cc1OCC 101015244 XGXPXLOXAJORRQ-ROWYINTESA-N 495.663 4.860 30 40 JJEB COc1cc(/C=C2\CCC/C(=C(/O)C(F)(F)F)C2=O)cc(I)c1O 408564024 URAVBKZQZHBBLK-LFKWHJGZSA-N 454.182 4.516 30 40 JJEB CC/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)C(=O)N1CC 408931910 RZCOKLHLZDBWMS-BBWXTVSKSA-N 488.407 4.779 30 40 JJEB O=[N+]([O-])c1ccc(Oc2c(Br)cc(Br)cc2/C=N/O)c([N+](=O)[O-])c1 409091328 PLLXHNSAVSFDAM-OMCISZLKSA-N 461.022 4.628 30 40 JJEB Cc1ccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1 409220026 XOWINGUZPWKTPM-UHFFFAOYSA-N 456.542 4.714 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 409363844 JIKAZWXAHFZMRQ-UHFFFAOYSA-N 485.283 4.778 30 40 JJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC3C4CC5CC(C4)CC3C5)C[C@H]1C)C2=O 604404760 KCRSNVZBYZKHTN-GFBAVJBESA-N 471.981 4.578 30 40 JJEB biogenic CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(CO/N=C/c4ccccc4)nc3c1[C@H]2c1ccccc1 2405203 IIZXVSFOKPOVLX-GISVKQOSSA-N 479.540 4.843 30 40 JJEB C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(C)cc2)c2ccccc2S1(=O)=O 2415302 JPDZIEOBFJONIL-UHFFFAOYSA-N 459.523 4.594 30 40 JJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C 9186767 MQFBAEWAMKXFST-SFHVURJKSA-N 453.451 4.590 30 40 JJEB CCCCCn1c(SCC#N)nc2cc(C(=O)NCc3ccccc3Cl)ccc2c1=O 9775428 AAKWGMQFXQBANI-UHFFFAOYSA-N 454.983 4.786 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccs1 13553152 IBRZOBGPYLHLHF-HSZRJFAPSA-N 463.555 4.860 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC 13567247 HTCKGYCWGVTSAP-WGDIFIGCSA-N 473.573 4.816 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccc(Oc4ccccc4)c3)ccc2O1 16751266 GVHABLLXNGGFCC-WINIVTDRSA-N 498.579 4.942 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC(C)C)cc1 20229750 UFFROAPVAROSBL-QFIPXVFZSA-N 456.608 4.846 30 40 JJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(O)cc1 20437598 KBMJHGBDQZTWAJ-SANMLTNESA-N 486.568 4.501 30 40 JJEB C=CCn1c(Sc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])nnc1C1CCCCC1 33728786 FYRMQCIWVDJAPK-UHFFFAOYSA-N 491.639 4.746 30 40 JJEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 96451885 OIFKGDHJQLVRJA-HMWPJWQSSA-N 471.509 4.982 30 40 JJEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N/c1ccc2c(c1)OCCO2 100505605 DBJUYORICLMPME-VHPLVOQASA-N 469.588 4.851 30 40 JJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)c1 102512940 IVSQCNDTPMWTQE-NXLSWJSLSA-N 459.546 4.527 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1 102563156 WXDYJORKHMUADT-NPJIAGGLSA-N 488.540 4.510 30 40 JJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1 102857679 RROVNPCCQZUODK-HOGKFDNTSA-N 456.970 4.501 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102865145 FTRHNMKFCGJNPA-WOOAAIBNSA-N 496.541 4.555 30 40 JJEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1 408966005 YOKFSHCBDQQRBK-BOPFTXTBSA-N 479.345 4.630 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc(OC)c1O 409218269 DXHSZMRILNQOMZ-ODLFYWEKSA-N 488.359 4.811 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)c(Br)c2)S/C1=N/c1ccc(F)cc1 409246253 HBPNRJZMDDSVPE-JTNUTMTLSA-N 493.354 4.764 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2cccc([N+](=O)[O-])c2)c1 409278772 GSIMBLDURLDVNK-UHFFFAOYSA-N 493.317 4.837 30 40 JJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc(C)cc1 409362824 SUITYOYNXHTXHC-UHFFFAOYSA-N 463.921 4.924 30 40 JJEB CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl 409408220 JLBMKKCMQKEYQL-YKTUVVHCSA-N 499.350 4.752 30 40 JJEB N#C[C@@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1cc(Cl)ccc1Cl 3289791 QHUGUPZXWIHHOM-IBGZPJMESA-N 461.374 4.965 30 40 JJEB C[C@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)Nc1cccc(C#N)c1 3418469 GLIFPVKAWWHIHV-KRWDZBQOSA-N 473.533 4.976 30 40 JJEB CCNC(=S)N/N=C/c1cc(Br)c(OCCOc2ccc(C)c(C)c2)c(OCC)c1 4207651 WYVIEYORUSPGFT-AFUMVMLFSA-N 494.455 4.740 30 40 JJEB C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1cc2cccc(OC)c2o1 9263501 WGIYFBISORDTTJ-UHFFFAOYSA-N 460.559 4.563 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3cccc(Cl)c3)ccc2O1 9374801 LOGURDIKTHQRQL-BLVKFPJESA-N 452.919 4.903 30 40 JJEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1 9724148 ADUNHEVDCXNOBS-UHFFFAOYSA-N 468.586 4.985 30 40 JJEB C[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1-c1ccc(F)cc1)N(C)C 9781566 OSQJTJSYFRDCOK-HNNXBMFYSA-N 498.653 4.962 30 40 JJEB Cc1[nH]c(=O)nc(SCC(=O)c2cc(C)n(C(c3ccccc3)c3ccccc3)c2C)c1C#N 10028639 VYXPTKOZINLPBP-UHFFFAOYSA-N 468.582 4.981 30 40 JJEB Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C3CC3)nc3sc4c(c3c2=O)CCCC4)cc1 13137873 PEROTEJBQLPIME-VWLOTQADSA-N 478.643 4.535 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 20230427 ORCRJFKOACPQNM-DEOSSOPVSA-N 450.579 4.704 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(OCCC)cc2)cc1 20263283 IEWWJHAGTRRGNV-SANMLTNESA-N 492.616 4.960 30 40 JJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2CN2C[C@@H](C)C[C@H](C)C2)C1=O 20649485 IRLHZHXSGBQTOF-PGVWDIOUSA-N 453.535 4.512 30 40 JJEB biogenic CCCCCCCNC(=O)c1c(N)n(-c2ccc3c(c2)OCCO3)c2nc3ccccc3nc12 95548251 JUOKSNHTUCZHNY-UHFFFAOYSA-N 459.550 4.627 30 40 JJEB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2)cc1 100766297 RGHRGTBKBUTSJT-SMIHKQSGSA-N 469.566 4.858 30 40 JJEB C=CCSc1nnc(N/C=C2\C(=O)N(c3ccc(Cl)cn3)C(=O)c3ccccc32)s1 101322049 ILJZBUMYYGBOOS-PTNGSMBKSA-N 455.952 4.505 30 40 JJEB C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O 408836506 RWVRVHBWDAGMFW-XQNSMLJCSA-N 486.911 4.597 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)O)c2)o1 409323217 ZNVHQZUUHBCHQF-UHFFFAOYSA-N 480.318 4.952 30 40 JJEB CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 2190941 WIKQDQCTOAGHNF-VBURHUQHSA-N 455.601 4.893 30 40 JJEB O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1 8752449 IEWOPWZZFLCAEK-UKTHLTGXSA-N 452.488 4.535 30 40 JJEB COC(=O)c1sc(NC(=O)c2cc(Br)cc(Br)c2OC)c(C#N)c1C 8901328 DIYGZPJSFDQNTB-UHFFFAOYSA-N 488.157 4.501 30 40 JJEB COC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC 9130352 OQLSKTRDNRRNDC-XMMPIXPASA-N 480.561 4.502 30 40 JJEB O=C(/C=C/N1CCC(CCCC2CCN(/C=C/C(=O)C(F)(F)F)CC2)CC1)C(F)(F)F 12620393 CXTNKPSMSMQQRB-VOMDNODZSA-N 454.455 4.871 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccnc1 20232097 LJBSGUHKQNODNB-MHZLTWQESA-N 499.611 4.889 30 40 JJEB O=C(COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Cl)Nc1ccccc1F 35419529 MKPHRCXWBYHYRY-BHGWPJFGSA-N 487.831 4.759 30 40 JJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC 40978239 MJTHQQLWCNATAB-UHFFFAOYSA-N 452.580 4.653 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccncc3)cc2)c1 102577267 UQWZWCGGYIUEJS-UUALVTFQSA-N 491.547 4.986 30 40 JJEB O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1cn(Cc3ccc(Cl)cc3)c3ccccc13)[C@H]1C=C[C@H]2C12CC2 408725228 KBSWDQFKZDIEAB-YFTGDIDBSA-N 455.945 4.874 30 40 JJEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N\NS(=O)(=O)c3ccc4ccccc4c3)c2C)c1 408966233 KSCLIRACXWRHPI-PKAZHMFMSA-N 475.570 4.736 30 40 JJEB C=CCn1c(C)c(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)c2ccccc21 409051625 BRHNXEHBRNGTAX-JWGURIENSA-N 472.566 4.997 30 40 JJEB C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC 409305480 NGSFBIZUJSOJNS-UHFFFAOYSA-N 470.367 4.910 30 40 JJEB COC(=O)[C@@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1OC 409401863 FMWAWTQIHLVRQE-MRXNPFEDSA-N 491.931 4.548 30 40 JJEB COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(C)o2)C4=O)c(OC)c1OC 604404716 JLCHNTGILTXBOR-LELXDKESSA-N 462.454 4.671 30 40 JJEB biogenic Cc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1[C@H](C)C(=O)O 1531385203 RIFLMLCXQUBCAR-GBYSFBBLSA-N 450.498 4.854 30 40 JJEB Cc1ccc(NC(=O)CN2C(=O)/C(=N\N=C\c3c(O)ccc4ccccc34)c3ccccc32)cc1 822007 OONHJTPITRFGAN-ZJDXEQSUSA-N 462.509 4.662 30 40 JJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1Br 2446535 OIVJTRCNFGSSJZ-UHFFFAOYSA-N 473.396 4.845 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1cccc(OC)c1 2448894 NWRBNRXVADIVFJ-UHFFFAOYSA-N 458.971 4.841 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc1 2890327 IQGCFSPMPDZBBZ-JOCHJYFZSA-N 452.938 4.508 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Cl 6886508 VVLYWGSZKDDWBW-WOJGMQOQSA-N 475.353 4.989 30 40 JJEB COc1cc2c(cc1OC)C1=C[C@@H](c3cc(C#N)n(C)c3C)C3=C(CC(C)(C)CC3=O)N1CC2 9129247 KHEVENMGOWMWMZ-NRFANRHFSA-N 457.574 4.862 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 9373872 ZRNQPKGDTITSIH-XMMPIXPASA-N 487.508 4.663 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccc(OC)cc2)cc1 22706364 VNAZJTJGDYOIIF-QVKFZJNVSA-N 470.451 4.730 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@@H](C)NC(=O)c1ccccc1C 34910410 BTVCTRDLTMGHFH-LJQANCHMSA-N 477.634 4.865 30 40 JJEB CC(/C=N/Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)=C\c1cccc([N+](=O)[O-])c1O 37345769 GGZLJOIIVFNUAU-ZKSVZRDSSA-N 474.525 4.721 30 40 JJEB COc1ccc(/C=C2\S/C(=N/c3cc(C)cc(C)c3)NC2=O)cc1I 59426804 BOUBFYNJNKFTCC-YVLHZVERSA-N 464.328 4.808 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1 102735251 NRMQHOGQBHVZPJ-YMMFOPJESA-N 470.481 4.540 30 40 JJEB CN1CCN([C@@H]2/C(=N/C34CC5CC(CC(C5)C3)C4)N(c3ccccc3)C(=O)C23CCCCC3)CC1 103580412 KGZYLFWYNHSOOO-BNDBZKPHSA-N 474.693 4.967 30 40 JJEB C=CCSc1nc2ccc(NC(=O)CSc3nnc(NN=C(C)c4ccccn4)[nH]3)cc2s1 253476527 YYZALGAZBPJQPD-UHFFFAOYSA-N 496.647 4.654 30 40 JJEB COc1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Br 409162495 VWWZJVUZAQPDMG-GBAVLOOJSA-N 487.353 4.684 30 40 JJEB CN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)ccc2OCC(N)=O)C2=C1CC(C)(C)CC2=O 409223106 GKCSPIWXYHYVNL-UHFFFAOYSA-N 470.997 4.520 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc(OC)c1O 409374157 KHFAWLXLOMCELM-NDENLUEZSA-N 466.559 4.730 30 40 JJEB C#CCOc1ccc(Br)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409404565 PZROLBNTPVTWPT-UHFFFAOYSA-N 458.315 4.720 30 40 JJEB C[C@H](C(=O)O)n1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 1531117163 BBNZBJUVFUKRKY-RYFLRGTGSA-N 495.377 4.939 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1413322 JDFNIAXRVMEVAG-RUZDIDTESA-N 491.515 4.673 30 40 JJEB CCCn1c2ccccc2c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nc21 2186108 UMGATMNZAIAGTR-UHFFFAOYSA-N 462.604 4.932 30 40 JJEB Cc1ccc(/C=N/n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)cc1 2366225 CXMPRCYRPOBSDJ-OCSSWDANSA-N 452.562 4.978 30 40 JJEB Cc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cccc(Cl)c3)c3nc4ccccc4nc32)c1 2401171 OSKNSGFBEGPUJK-MZJWZYIUSA-N 475.961 4.844 30 40 JJEB Cc1cc(OCc2ccc(/C=N/c3cnn(C)c3C(=O)NCc3ccco3)o2)ccc1Cl 2798193 ZGHFOQAGNARTMT-BRJLIKDPSA-N 452.898 4.828 30 40 JJEB N#Cc1c(NC(=O)CC(=O)CSc2ncnc3sc4c(c23)CCC4)sc2c1CCCC2 3267626 HGTUFYBQWKCFLN-UHFFFAOYSA-N 468.629 4.682 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C(F)(F)F)cc1 4762860 XFSTXMVKJPURGL-DRWCTHJISA-N 491.506 4.804 30 40 JJEB O=C(/C=C/c1ccccc1Cl)c1cc(Br)ccc1OC(=O)N1CCOCC1 9018969 ZIRQXLGYSPUSJS-FNORWQNLSA-N 450.716 4.830 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(N3CCCC3)c(F)c2)S/C1=N\c1ccc(N2CCOCC2)cc1 9262314 PIYBJPUOMKOFNU-DCPLYQDGSA-N 480.609 4.886 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2OC)cc1 9312137 QLVMRCJQYYYWDW-RUZDIDTESA-N 489.524 4.894 30 40 JJEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 9340017 CUAPBWOCGBEDLI-NXLSWJSLSA-N 483.008 4.607 30 40 JJEB COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2ccc(C)o2)c1 9434940 IJXRKNQYRYTPET-DCFHFQCYSA-N 479.573 4.926 30 40 JJEB NC(=O)COc1ccc(/C=C2\S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)cc1 15277021 GANBVVGVTIXEFG-BSAKSWINSA-N 465.481 4.638 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OCC)c1 18144386 ONEFJMBIHQKOJU-HJPURHCSSA-N 453.560 4.777 30 40 JJEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)OCO2 33759887 KPIGPTRVJVMUGB-QRVIBDJDSA-N 488.909 4.614 30 40 JJEB N#Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccc(Cl)c2)c1 57472728 PLUJKIQZCGUYAK-UHFFFAOYSA-N 460.946 4.701 30 40 JJEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nn32)cc1OC 96319737 PXXHXEMIEOWDOG-QFIPXVFZSA-N 466.538 4.749 30 40 JJEB Cc1nn(CCC#N)c2c1[P@](=O)(Nc1ccccc1Cl)N(C)C(c1ccc(F)cc1)=N2 102141084 UGFGGWJWTJOCRG-HKBQPEDESA-N 456.849 4.852 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OCC 408528031 CAVCLMYGKUMHFM-AQTBWJFISA-N 457.349 4.751 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1 408812563 NJQOZFRRLXAHEX-MOSHPQCFSA-N 453.516 4.757 30 40 JJEB C#CCOc1c(Br)cc(/C=C2\S[C](Nc3cc(C)ccc3OC)NC2=O)cc1OC 408814600 HJYYAHCQJNWITK-UHFFFAOYSA-N 488.383 4.550 30 40 JJEB COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(N)=O 408842863 CLWLHFXMDFYHOF-MMKYHUGXSA-N 479.602 4.742 30 40 JJEB C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OCC 408868201 MXOIEHREUIBJIV-ATVHPVEESA-N 499.361 4.641 30 40 JJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OC)CC(=O)O4)C2=O)cc1OC 604403917 DLEKLVVIFAAREG-VLZFXTDASA-N 458.466 4.770 30 40 JJEB biogenic CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c(C)c1OC 1531351588 YMXGFECDDZWXOY-ZGUVFNMESA-N 458.356 4.880 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(C)o2)cc1OC 6407798 UDVDKKBIUSEXAD-QYBDOPJKSA-N 465.546 4.918 30 40 JJEB Cc1cccc(Cn2cc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)c3ccccc32)c1 8451358 ILEBHVNGCXLNKY-RDRPBHBLSA-N 480.620 4.829 30 40 JJEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccco5)CC[C@]4(C)[C@H]3CC[C@@]21C 8788961 FNQKKPWLDFTWMB-NBJBDEFNSA-N 482.621 4.551 30 40 JJEB biogenic COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4ccccc4Br)C3=O)n2)cc1 12275729 WSRHWHZMEXCGJO-MOHJPFBDSA-N 470.352 4.772 30 40 JJEB Cc1cccc([N+](=O)[O-])c1N/N=C1\C(=O)N(c2nc(C(C)(C)C)cs2)N=C1c1ccccc1 12462926 VBQNZURSGCZOEJ-QOMWVZHYSA-N 462.535 4.876 30 40 JJEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 13148291 BVZJTHVUZVIHDR-UHFFFAOYSA-N 490.516 4.727 30 40 JJEB COc1ccc(/C=N/c2ccc(Br)cc2[C@H](NCC(=O)O)c2ccccc2)cc1 16215973 IKJXWIBROSBOOV-RWOVVYLESA-N 453.336 4.972 30 40 JJEB COc1cc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3nc(N)nn32)ccc1OCc1ccccc1 18200028 IOWWWTODEORSSS-CJAUYULYSA-N 499.596 4.925 30 40 JJEB O=C(CCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1ccc(/C=C/C(=O)c2ccccc2)cc1 20096653 CQRKSRGAAAGBSZ-XYOKQWHBSA-N 461.430 4.807 30 40 JJEB Cc1cc(/C(O)=N/S(=O)(=O)c2cc(Cl)ccc2Cl)c2c(C)nn(C(C)(C)C)c2n1 40153181 GIANNZXCHFFTLW-UHFFFAOYSA-N 455.367 4.803 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 102499147 WWJIPBRBWPWFMN-NPJIAGGLSA-N 488.540 4.510 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc(Cl)c1 102694053 XBSDTSSKXPOMRV-ZHHPLPSFSA-N 470.997 4.891 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(C)cc2)nc1C 102733565 KWKRBPQBTUNTQI-GROYHEBESA-N 468.556 4.624 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2OC)cc1 102867637 IXBHETSOZXWSGS-SBXHHDGASA-N 488.540 4.510 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cc(OC)ccc1OC 102880605 ASUMCKJTTRHZNG-AYWGPLOBSA-N 486.996 4.511 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2cccc(C(=O)O)c2)c1C 408797861 UCAQPLSRNXHZLX-QHCPKHFHSA-N 468.509 4.534 30 40 JJEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC 409064636 DSGHQAIPYFFWBK-GZTJUZNOSA-N 487.339 4.962 30 40 JJEB COc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1OC 409089407 IGVWKWUZKQHGSP-BRJLIKDPSA-N 469.519 4.826 30 40 JJEB COc1cc(OC)c(OC)cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409280087 AOTXWLMZZUFURW-UHFFFAOYSA-N 455.470 4.718 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@H](C)C(=O)OC)c2ccccc12 409292209 SMXPXMGMKXXPQJ-OAHLLOKOSA-N 495.377 4.601 30 40 JJEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(O)ccc1[N+](=O)[O-] 409297660 USELTWRWVCDMTC-UHFFFAOYSA-N 454.364 4.578 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409350444 TUWHNOZETSQEFA-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB C[C@H]1C(=O)C[C@H](C(C)(C)O)O[C@H]2C[C@]3(C)[C@H]4CC=C5[C@H](C=C(O)C(=O)C5(C)C)[C@@]4(C)C(=O)C[C@@]3(C)[C@@H]21 1529054605 MBYLRWSUZLFUTO-JNRSIINDSA-N 498.660 4.745 30 40 JJEB COc1c(Cl)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 1531122274 AXPJTUNQPQZKER-RMORIDSASA-N 493.745 4.909 30 40 JJEB CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 714641 ODRRHHIIXLUBFJ-NRFANRHFSA-N 452.576 4.737 30 40 JJEB C=CCn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nc2scc(-c3ccccc3)c2c1=O 2618414 WBTVDEQOCXMAMF-UHFFFAOYSA-N 497.667 4.854 30 40 JJEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2c(C)noc2C)c1 3317273 VPBGVSVTBMQHNR-UHFFFAOYSA-N 490.965 4.692 30 40 JJEB Cc1ccc(S(=O)(=O)/N=C2\SN(c3ccc(Cl)cc3)[S@@](=O)N2Cc2ccccc2)cc1 4265323 ZOTBERVGSYYRIZ-HOQCJHPKSA-N 492.047 4.942 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(C)o2)cc1OC 6407898 UDVDKKBIUSEXAD-WXTAPIANSA-N 465.546 4.918 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC 9046308 ZIRGKEDVWZGMJE-ZHHPLPSFSA-N 486.634 4.699 30 40 JJEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2Cc2ccccc2)cc1 9846442 VFSPNKPOYKIBOP-HMHYKHAESA-N 489.553 4.554 30 40 JJEB N#Cc1c(NC(=O)COC(=O)CCCSc2nc3ccccc3s2)sc2c1CCC2 9883797 KFQCFBSQLLGJOW-UHFFFAOYSA-N 457.602 4.772 30 40 JJEB CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 19972784 UJOAYURSDMWSAN-VUMVONDWSA-N 467.562 4.971 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1OCC 20280644 QZJQIFAXCQPRAN-XMMPIXPASA-N 484.568 4.543 30 40 JJEB COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNC(=O)c3ccc(C#N)cc3)C=C2C)cc1 30880682 FHJRZGCUZGJJOE-KLJDGLGGSA-N 473.617 4.858 30 40 JJEB biogenic,in-vitro COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)c2c1 35164878 ISPQUNODMSCWQD-RUZDIDTESA-N 497.507 4.906 30 40 JJEB CCOc1ccc2nc(NC(=O)CSc3nc4cc5c(cc4cc3C#N)OCO5)sc2c1 35311066 DAKOAUAAIDLDJR-UHFFFAOYSA-N 464.528 4.574 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1 102501655 JSWPHRRZJBMEKQ-NXLSWJSLSA-N 458.514 4.501 30 40 JJEB O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2 102800460 AQEJAQVUVIPGKR-ZHHPLPSFSA-N 461.901 4.733 30 40 JJEB COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1 197606306 NNHABKXWMXVMTL-UHFFFAOYSA-N 451.563 4.856 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)nc1 408748994 DHIUBKSXDCFSNF-YVNNLAQVSA-N 472.255 4.686 30 40 JJEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(OC)c(OC)cc2Br)S1 408846727 RQVNSKVLSXMPRT-NVMNQCDNSA-N 463.353 4.675 30 40 JJEB C#CCOc1cc(Br)c(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OCC 408961696 DKVTYNALVICPSN-UDWIEESQSA-N 487.375 4.760 30 40 JJEB CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1ccc(OCC#N)c(Br)c1 409036781 BLIXSNNXGZNLFC-UXBLZVDNSA-N 486.194 4.853 30 40 JJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccc(C)cc3)c(OC)c2)C1=O 409092298 VHTUHYXNVKTTGP-STZFKDTASA-N 481.570 4.540 30 40 JJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c([N+](=O)[O-])cc1OC 409283171 REBGLXMBYQBPJP-UHFFFAOYSA-N 498.417 4.890 30 40 JJEB C[C@@H](Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])C(=O)O 409295002 NJSRDLSRAVINEN-CQSZACIVSA-N 498.923 4.740 30 40 JJEB C=CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(CCCC)nc2ccc(Br)cc2c1=O 409315389 VGYPGVAUNLTZHP-UHFFFAOYSA-N 485.338 4.857 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1C 409317960 SWESQGRXGMEFLN-MRXNPFEDSA-N 483.410 4.700 30 40 JJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C1=O)cn2C 1082732916 CHVAKBRBTGAHCH-ZGRCRBMVSA-N 467.477 4.950 30 40 JJEB C=C(C)C(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F 1772715068 QZFZXVNYVUDHPX-UHFFFAOYSA-N 466.146 4.639 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2F)cc1 6195128 FARMIPUSBZICOF-HSZRJFAPSA-N 475.472 4.794 30 40 JJEB CCN1C(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)S/C1=N\c1ccc(C(=O)OC)cc1 9264698 PDRRHSQLXYHKDW-ZZSQQICMSA-N 488.407 4.926 30 40 JJEB CC(C)n1ncc2cc(NC(=O)c3ccccc3SCC(=O)Nc3cccc(C#N)c3)cnc21 9513113 JNLWGKOYXQZQTL-UHFFFAOYSA-N 470.558 4.867 30 40 JJEB CN1C(=O)C[C@@H](C(=O)Nc2ccccc2Cl)S/C1=N\c1ccc(I)cc1 12285073 RGSOLUAQBBMMME-BAOKRACBSA-N 499.761 4.535 30 40 JJEB N#CCCn1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)c(-c2ccccc2)n1 12542125 FYWHGUNWFZDESK-MHZLTWQESA-N 477.524 4.959 30 40 JJEB C=CCNC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)cc1 29203779 JKRQKTKQZVROTH-UHFFFAOYSA-N 456.546 4.638 30 40 JJEB CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 32504391 FDBPJRXLRTZVTL-QPBJCBRQSA-N 458.605 4.517 30 40 JJEB CC[C@@H]1CCc2nc(NC(=O)C3CCN(c4oc(-c5ccco5)nc4C#N)CC3)sc2C1 59317996 MSIYNZBYEUWXJS-CQSZACIVSA-N 451.552 4.633 30 40 JJEB CCCOc1c(Br)cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC 59484743 JFFWPWNYJCOLAU-ZVHZXABRSA-N 458.356 4.795 30 40 JJEB CCCCCCCCCCCCn1c(CN2CCCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C 101461932 AQGMBKKANGTBOG-OAQYLSRUSA-N 459.679 4.729 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C 102876361 NUJFSZIOAZGBQK-ZHHPLPSFSA-N 470.997 4.811 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(OC)c1OCc1ccccc1 408915829 ZTZISAZRKKTTAF-OEAKJJBVSA-N 486.499 4.808 30 40 JJEB C=CCn1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c2ccccc21 408928943 MEKIWMVTFPYVBW-LTUYXDACSA-N 458.587 4.898 30 40 JJEB C#CCOc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)N(CC(=O)O)C2=C1C(=O)CCC2 409048745 TUNJDRLBQSZUFG-UHFFFAOYSA-N 474.340 4.503 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(OC(C)=O)c3)cc12 409282815 OBBXPNPMUPVRBC-UHFFFAOYSA-N 453.454 4.626 30 40 JJEB CCOC(=O)COc1c(I)cc(/C=C2\Sc3ccccc3C2=O)cc1OC 409327617 VEGUJYMXOSTJMC-YVLHZVERSA-N 496.322 4.571 30 40 JJEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCc4ccc5c(c4)OCO5)c(OC)c3)C2=O)s1 409333799 CRVQAQOETCHSLW-NMIREPPQSA-N 495.582 4.835 30 40 JJEB COc1ccc(NC(=S)N2CCS[C@@H]2c2ccc(C#CC(C)(C)O)s2)cc1Cl 1441369 KNBWOHAVIFSGOI-GOSISDBHSA-N 453.054 4.977 30 40 JJEB COCc1nc2ccccc2c(C)c1C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 8753498 IBKMPNRIOKPLMR-CQSZACIVSA-N 463.559 4.543 30 40 JJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9273000 DZDODMCOOINDQK-JOCHJYFZSA-N 472.453 4.554 30 40 JJEB COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)ccc1O 9312983 RCBKGRHRMFOMOX-PUAOIOHZSA-N 471.509 4.503 30 40 JJEB O=C(O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 9553465 VJJMTOMWCLOTER-SFYCHCKNSA-N 477.517 4.684 30 40 JJEB Cc1cc(C)c(NC(=O)CNC(=O)c2ccccc2SCC(=O)Nc2cccc(C#N)c2)c(C)c1 12872888 IUQVLABBBFDQAN-UHFFFAOYSA-N 486.597 4.583 30 40 JJEB CC[C@@H](C)[C@@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 12875652 JARURQXAEQZTKR-GDJWCMIQSA-N 488.669 4.688 30 40 JJEB biogenic C=CCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Cl)OCO3)N(C(C)=O)c1ccccc1-2 15015990 FKZPTVCORACGTJ-NRFANRHFSA-N 468.922 4.643 30 40 JJEB COc1cc(Cl)cc(/C=N/Nc2nc(Nc3ccc(C)cc3)nc(-n3nc(C)cc3C)n2)c1O 22715474 ANFDXHCBJGGYLM-BRJLIKDPSA-N 478.944 4.540 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 22742824 VKXHETXZBFOMEE-VBKZILBWSA-N 485.422 4.629 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C 24303456 HHOWEKLPTIKGID-XMMPIXPASA-N 464.606 4.831 30 40 JJEB O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 32634396 XFAUWRPWFKJLQR-XUDGMRMMSA-N 492.622 4.713 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)nc1C 102862666 WKHKEJZXAPCLAA-LFVOPCPISA-N 480.517 4.702 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OCc1cccc2ccccc12 104361980 OHBNETHRCGENAR-VPHWNMKOSA-N 452.510 4.568 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1cc2ccccc2o1 108285864 ARMIOKBFIAMJJQ-UHFFFAOYSA-N 462.531 4.785 30 40 JJEB COc1ccccc1NC(=O)COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 108932144 DXIOCCDEAYQUPZ-UHFFFAOYSA-N 473.525 4.841 30 40 JJEB C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cc(Cl)ccc2C)C1=O 409046754 LRRVDVARRGWPEF-OVCLIPMQSA-N 463.704 4.634 30 40 JJEB O=C(COc1ccc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1)N1CCOCC1 409229576 RITUPHAIZYOKKP-YZSQISJMSA-N 477.542 4.734 30 40 JJEB CN1C2=C(C(=O)CCC2)C(c2ccccc2OCC(=O)Nc2ccccc2)C2=C1CCCC2=O 409265667 NNEQTYLWFLJEEJ-UHFFFAOYSA-N 456.542 4.747 30 40 JJEB C[C@@H](Oc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1)C(=O)O 409276788 WLUWLAVXNZDLHL-OAHLLOKOSA-N 481.430 4.816 30 40 JJEB COC(=O)[C@H](C)Oc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531383067 WJERFNLWPDCOSK-SSVJFZKPSA-N 491.931 4.548 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 6090196 VUGHWZRXIOUDEI-VWLOTQADSA-N 488.540 4.584 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccs3)[nH]2)n(-c2cccc(F)c2)c1C 9221098 ADPFIOIDFPABEC-UHFFFAOYSA-N 452.540 4.682 30 40 JJEB COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 13059384 ZPPWODGMARRKTD-NIYFSFCBSA-N 469.541 4.992 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@H]1COc2ccccc2O1 13117388 RMLPLQRGWAZHMS-JOCHJYFZSA-N 458.543 4.861 30 40 JJEB O=C(/C=C/c1cccc([N+](=O)[O-])c1)/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21 13302611 QRCSCMINXUZSDR-KPSTZBGQSA-N 463.291 4.602 30 40 JJEB COc1ccc(-n2c(C)c(C)c3c2ncn2nc(CO/N=C\c4ccc(Cl)cc4)nc32)cc1 95101273 TYALQXBIKZLIAW-PPDIBHTLSA-N 460.925 4.898 30 40 JJEB N#Cc1c(-c2ccc(Br)c([N+](=O)[O-])c2)cc2n(c1=N)CCc1cc3c(cc1-2)OCCCO3 101392653 GYFBABZLDPSLMS-UHFFFAOYSA-N 493.317 4.561 30 40 JJEB COc1cccc(/C=N/n2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N/C2CCCCC2)c1 103371994 BPMQSWLBVMEYML-KLNRJUIRSA-N 462.575 4.672 30 40 JJEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 169693490 ZZTRMSHAVDWZQF-DXFKNONWSA-N 480.388 4.948 30 40 JJEB C=CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NCCc2ccc(F)cc2)S1(=O)=O 224578292 ZSZRPENGHXFKFB-UHFFFAOYSA-N 496.991 4.933 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1ccc(F)cc1 408695427 UPGRFEMVYCVBDI-HYARGMPZSA-N 478.520 4.546 30 40 JJEB COc1ccc(NC(=O)COc2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)cc2)cc1 408766939 XHTXHSINJJVREF-JCMHNJIXSA-N 459.527 4.604 30 40 JJEB Cc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccc(C(=O)O)c(Cl)c1 408846900 LMBQCRMFZGLELE-WGARJPEWSA-N 481.961 4.911 30 40 JJEB CCOc1cc(Br)c(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC 408963567 CHARGJXJVKXYMT-VCHYOVAHSA-N 463.353 4.757 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OCc1ccc(C)cc1 409074255 PNSJGZOLUUZIPZ-BUVRLJJBSA-N 498.535 4.683 30 40 JJEB COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1 409134563 WFAOHJQMYJYSMH-RZHDCUGZSA-N 473.916 4.868 30 40 JJEB C=CCOc1c(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cccc1OC 409319136 AQRFAPHPUAKFKN-UHFFFAOYSA-N 470.367 4.957 30 40 JJEB N#Cc1c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)sc2c1CCCCC2 3315916 ORSSWZPSIGXJGJ-UHFFFAOYSA-N 458.539 4.915 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(F)c2)cc1OC 8926807 NRRGQIQJFPUHQW-XMMPIXPASA-N 461.489 4.664 30 40 JJEB O=C1CCCC2=C1[C@@H](c1cc(F)cc(F)c1)n1nc(SCc3cccc([N+](=O)[O-])c3)nc1N2 9123762 XGMOCZAUOYLZNV-HXUWFJFHSA-N 469.473 4.779 30 40 JJEB Cc1ccccc1-n1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1 9206759 NHLOOEDKEVGMDA-UHFFFAOYSA-N 456.575 4.645 30 40 JJEB COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC 9233132 HEKDYYLJJIBFNZ-FQEVSTJZSA-N 480.473 4.829 30 40 JJEB C=CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)nnc1-c1cccnc1 9875967 WYBCZZKURRNGQU-GOSISDBHSA-N 476.587 4.651 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccnc3)c2c1 15920444 QWZNQSUCRHTKKR-XMMPIXPASA-N 471.488 4.532 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OCc3ccccc3)c2)o1 16735251 KLQPBIODRYFLJF-RUZDIDTESA-N 474.557 4.697 30 40 JJEB CCCc1ccc(C(=O)/C(C#N)=c2\s/c(=C\c3cccs3)c(=O)n2-c2cc(C)ccc2C)cc1 25394563 ZTQQZLZEKYOXTM-CNHSHORLSA-N 484.646 4.916 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 35898272 PXCPIHNNBYKNEU-XTDINYQCSA-N 466.361 4.560 30 40 JJEB CCOC(=O)[C@](NC(=O)c1cccc(C(F)(F)F)c1)(Nc1ccc(F)cc1F)C(F)(F)F 100229568 RBRAJNZADJGKJA-QGZVFWFLSA-N 470.316 4.647 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(F)cc1 102928067 VYQXWLQRPUGNEK-AYWGPLOBSA-N 480.536 4.734 30 40 JJEB CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC 408539101 STBGWJJJBRSZRZ-PGMHBOJBSA-N 466.534 4.807 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C1=O 409043142 PZWGVQWWBBGGDO-XDHOZWIPSA-N 472.906 4.895 30 40 JJEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(Br)c(O)c(Br)c3)C2=O)s1 409335690 LPCOXMRMGMQAJP-BGOSMOSGSA-N 489.214 4.749 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409356151 FFOTUPLPPSJLTQ-QHCPKHFHSA-N 477.634 4.939 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(O)c([N+](=O)[O-])c1 1531340549 HOUQNDRBDMGXBK-LSHDLFTRSA-N 479.718 4.651 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 630229 BCZKHPGMRGRBBS-CQSZACIVSA-N 467.616 4.702 30 40 JJEB CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2I)C2=C(CC(C)(C)CC2=O)N1 820495 JZCJDCZBPVLXHO-IBGZPJMESA-N 479.358 4.847 30 40 JJEB Cc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C2=C1C(=O)CC(C)(C)C2 2394203 HTVWPRNLEYURLZ-AREMUKBSSA-N 484.518 4.754 30 40 JJEB COc1ccc(OC)c(NC(=O)CSc2nc(O)c(C#N)c(-c3ccc(C(C)(C)C)cc3)n2)c1 8844196 DKOKOXZOODZXGZ-UHFFFAOYSA-N 478.574 4.766 30 40 JJEB Cc1csc([C@@H](C#N)C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)n1 9638527 LZFZVELTBHYFLH-IBGZPJMESA-N 476.945 4.991 30 40 JJEB O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1 13879942 PDFVWFXFHNCIII-SFYCHCKNSA-N 477.517 4.684 30 40 JJEB COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-] 14271505 XLRNVZWIZUXUEW-CYBMUJFWSA-N 472.592 4.814 30 40 JJEB C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(I)cc3)o2)SC1=S 15011409 MBBYOUJZZIGAKX-XNTDXEJSSA-N 453.326 4.938 30 40 JJEB COc1cc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3nc(N)nn32)ccc1OCc1ccccc1 18200030 IOWWWTODEORSSS-AVRWGWEMSA-N 499.596 4.925 30 40 JJEB O=C(O)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N\c2ccc(OC(F)(F)Cl)cc2)S1 100145274 DWIUVBLOFFSPBB-KGWRKDBXSA-N 454.882 4.503 30 40 JJEB CCCN1C(=O)N/C(=C/c2cc(OCC)c(OCc3ccccc3C#N)cc2Br)C1=O 409230015 ATIVTSYQRIDFPP-VXLYETTFSA-N 484.350 4.601 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Cl)OCO2 409302157 HSXBJGMITNCZLA-UHFFFAOYSA-N 462.731 4.721 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409346349 KSQCSSNZLBBQRF-QHCPKHFHSA-N 493.633 4.639 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409359451 OGPNSFUJPVCWGZ-NRFANRHFSA-N 484.025 4.975 30 40 JJEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1cccc(F)c1 842520 AXNLABOGSQCXJJ-VJBWXMMDSA-N 460.343 4.987 30 40 JJEB Cc1cc(/C=N/c2ccc(Br)c(Cl)c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 1095489 UUDYCGVLOORJOC-FOKLQQMPSA-N 466.788 4.908 30 40 JJEB Cc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 2403180 DMHDHJPKVLAXHY-MZJWZYIUSA-N 475.961 4.844 30 40 JJEB Cc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1-c1cccnc1 2622956 QYHCKUBJXXFDHQ-UHFFFAOYSA-N 472.549 4.816 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(F)cc2)nc1C 3643523 UPSMOUKBBHYYCY-IBGZPJMESA-N 476.485 4.790 30 40 JJEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(OCCC)c(C)c3)cc21 9171497 RABLLNRDEOLVEX-UHFFFAOYSA-N 458.580 4.522 30 40 JJEB Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc2c(c1)OCO2 9264514 OISLRMXPDKGDHY-AUEPDCJTSA-N 457.511 4.931 30 40 JJEB C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)nnc1-c1cccnc1 9338946 RSWYUNSYSUISCZ-UHFFFAOYSA-N 487.585 4.680 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 9453835 VICSGAPIDZGUFU-WINIVTDRSA-N 482.580 4.897 30 40 JJEB C=CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)nnc1C1CC1 12780558 WPCKMVVWJOBSJB-INIZCTEOSA-N 455.634 4.935 30 40 JJEB Cc1cc(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)n2c(nc3ccccc32)c1C#N 13149064 NQCVQYVSCIGMSR-UHFFFAOYSA-N 452.442 4.720 30 40 JJEB O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1 13879940 PDFVWFXFHNCIII-UBUZMBAGSA-N 477.517 4.684 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)cc2)cc1OC 16737070 AACYEBPGWFYKGP-OAQYLSRUSA-N 453.878 4.729 30 40 JJEB COc1ccc(/C=C/C(=O)/N=C(\NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc1 18077242 CVVDWDKBLUNTRL-IZZDOVSWSA-N 486.551 4.563 30 40 JJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 20058974 QBHYBIWLGUIKKD-IQGLISFBSA-N 455.514 4.689 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1OC(C)C 35913027 FGGYJJIADFVKEI-XFEAKLGESA-N 450.535 4.713 30 40 JJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1 101287422 CMDQFSYWVHYUGS-JBCNATCCSA-N 450.878 4.828 30 40 JJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Br)c1 408702641 MTAZGLRVEFXEOM-FQEVSTJZSA-N 458.352 4.843 30 40 JJEB CCOc1cc(/C=N/NC(N)=S)c(Br)cc1OCc1ccc(Cl)cc1Cl 408853954 UENVMUSBOLZOOX-GZIVZEMBSA-N 477.211 4.901 30 40 JJEB COc1cccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c1OCC(=O)Nc1ccccc1 408966469 OQRILJBSCRYSGT-PXLXIMEGSA-N 473.554 4.913 30 40 JJEB COc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1O 409079099 JUIABYCGNXLVDK-BHGWPJFGSA-N 455.492 4.523 30 40 JJEB C=CCOc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409291718 QUKAZGIXNKCFEQ-UHFFFAOYSA-N 470.367 4.912 30 40 JJEB COc1cc(/C=N\N2C(=O)CSC2=S)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409328237 QJTJMRUWQYLMTO-UYOCIXKTSA-N 471.438 4.609 30 40 JJEB COc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)ccc1OCc1ccccc1C#N 409394262 XVTNKNODGQHMCF-MXAYSNPKSA-N 467.550 4.533 30 40 JJEB COc1cc(OC)cc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1 8448671 URJWJFDCZIKQNF-PFBJBMPXSA-N 461.521 4.988 30 40 JJEB N#CC(Cc1ccc2c(c1)OCO2)(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Cl)cc1 9125311 WAKVOYPEFYSDTH-UHFFFAOYSA-N 462.889 4.731 30 40 JJEB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(OCC(=O)O)cc1)C1=C(CC(C)(C)CC1=O)N2 12349156 LQNFAAAKYQCNKQ-DEOSSOPVSA-N 457.530 4.845 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(C)s2)cc1 16741833 NHCKDMBHIJGZGL-FQEVSTJZSA-N 461.499 4.774 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(CC)cc2)cc1 95875808 KMMKCGVFCCZHFH-RUZDIDTESA-N 471.557 4.679 30 40 JJEB COc1cc(/C=N/n2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N/c2cccc(C)c2)ccc1O 102532668 QVQFCECTAFXHPX-JNLNFTRDSA-N 486.553 4.685 30 40 JJEB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)CSc1nc3ccccc3c(=O)n1-c1ccc(C#N)cc1)C2 108988076 DDOWLGSCGGAYFK-PUIUQNQWSA-N 472.614 4.680 30 40 JJEB COc1ccccc1/C=C/C(=O)c1ccc(N2C(=O)C[C@@H](SC(=S)N3CCCCC3)C2=O)cc1 113564681 MJJJCUAEAOMXCW-RBNVVWFDSA-N 494.638 4.727 30 40 JJEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCc2ccc(Cl)cc2)S1(=O)=O 224571264 PRNJMKNTVJCZND-UHFFFAOYSA-N 479.001 4.794 30 40 JJEB C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1Cl 408570287 KTKVIAQXZOKOMA-OAQYLSRUSA-N 456.955 4.968 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1cccc(C(=O)O)c1 409061750 HHLOYDPNTGWTQK-CFPRZNBBSA-N 462.483 4.967 30 40 JJEB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCC(=O)Nc1ccccc1 409152034 JGOJPPBOZSTLAK-OYKKKHCWSA-N 499.548 4.821 30 40 JJEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CCCOC)C2=O)cc1Br 409232098 NZVXVYWFIXXEIM-UVTDQMKNSA-N 491.201 4.849 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(I)cc2)S/C1=N/c1ccc(OC)cc1 409251922 RDINIWYMDKLFND-HWWZFDGNSA-N 464.328 4.924 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O 409281942 FPDKWURZERSLPK-UHFFFAOYSA-N 479.718 4.606 30 40 JJEB N#Cc1ccccc1COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl 409402902 GRDXPYLXEATTRP-LATRNWQMSA-N 466.324 4.585 30 40 JJEB COc1ccc(/C=C2\Oc3cc(OCc4ccc([N+](=O)[O-])cc4)ccc3C2=O)c(OC)c1OC 1874871 YYNGVQZDLALFBZ-UUYOSTAYSA-N 463.442 4.816 30 40 JJEB C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2scc(-c3ccccc3)c2c1=O 2618320 HTBXODMXPQPVCH-UHFFFAOYSA-N 489.578 4.617 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(F)c1 4786559 ZKHGGSHMHVVSED-XFEAKLGESA-N 469.553 4.705 30 40 JJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Br)cc2)no1 8914506 CUHWTKOKPYIBMW-SFHVURJKSA-N 457.255 4.668 30 40 JJEB COc1c(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)c(CCN(C)C(C)=O)cc2c1OCO2 9345090 QFTRCLNWPFABTR-PGGKNCGUSA-N 472.756 4.851 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 9354037 VTFAPABVYWJLTL-XMMPIXPASA-N 475.497 4.591 30 40 JJEB COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCCC4)o2)cc1OC 9508327 YTOMLHJSJHJQOO-UHFFFAOYSA-N 470.576 4.687 30 40 JJEB C=CCN(C(=O)CSc1nnnn1C1CC1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 9665167 YBLHPFDRVOQNEB-UHFFFAOYSA-N 467.407 4.750 30 40 JJEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1 9846361 DPSPTRFYGYMTFD-GDHFJQHYSA-N 487.581 4.978 30 40 JJEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1ccc(C#N)cc1 12586258 COVBKRCIAUUIAV-ZVHZXABRSA-N 469.910 4.757 30 40 JJEB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)Nc2cccc(C#Cc3cccs3)c2)C(C)C)c1 12776799 FBNYSAAYVSDNHH-XMMPIXPASA-N 462.571 4.558 30 40 JJEB CCCC[C@@H](CC)CNC1=C(NC(=O)c2ccc(Br)o2)C(=O)c2ccccc2C1=O 13425572 ZGJMKIOQKZPHQH-CQSZACIVSA-N 473.367 4.869 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2Cl)cc1C 13617320 RAHFXQAQZQPJCV-OAQYLSRUSA-N 477.388 4.840 30 40 JJEB Cc1sc2nc(CSc3ccc(Br)cc3)nc(-n3cnc(C#N)n3)c2c1C 14272109 XLUJHYSRUKFTDB-UHFFFAOYSA-N 457.382 4.815 30 40 JJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 20065660 HRWLLMCDAKRLJI-AREMUKBSSA-N 494.632 4.959 30 40 JJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 20561218 PXCPIHNNBYKNEU-WOVYWWTOSA-N 466.361 4.560 30 40 JJEB N#Cc1ccccc1NC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2o1 32741656 MNKRXKHMBAQOKI-UHFFFAOYSA-N 498.973 4.884 30 40 JJEB Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccco5)CC4)o3)o2)cc1C 33026962 ALPCWRHWVFQYQB-UHFFFAOYSA-N 472.501 4.558 30 40 JJEB COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)c(OC)c1OC 35494207 JAIOTHSSLPTWPD-FBLLAGFSSA-N 471.557 4.855 30 40 JJEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(/C)c1ccccc1Cl 96398875 WCFBIOYUWKOOOI-UCQKPKSFSA-N 474.926 4.894 30 40 JJEB CCCCCCCN1C(=O)/C(=C2\SC(=S)N(CC(=O)OC(C)C)C2=O)c2ccccc21 101108180 CATWYLVFTKOISN-VXPUYCOJSA-N 460.621 4.527 30 40 JJEB CCCCCn1/c(=N\C(=O)/C=C/c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 102920329 WMFNAHCDHIUGDJ-LMJQAEIRSA-N 485.975 4.814 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1OCC 107787532 MRTFRGHELQDYQU-RGVLZGJSSA-N 474.485 4.603 30 40 JJEB C=CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OCC 409236775 HKLIPITUYLGSPN-XDHOZWIPSA-N 471.351 4.814 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1coc2ccccc2c1=O 717511 BSWUDWZNHPCJCI-CMJOXMDJSA-N 461.539 4.779 30 40 JJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5)nc4c32)cc1 2428272 DLFBIBPILUEJFL-NRFANRHFSA-N 452.514 4.967 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCCCC3 3483420 ZXXLWAFSHRKBRX-CQSZACIVSA-N 483.615 4.761 30 40 JJEB CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)S(=O)(=O)c1ccccc1C#N 8941769 JLDQRYRKPPVHTB-UHFFFAOYSA-N 476.989 4.944 30 40 JJEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc4c(cc3Br)OCO4)C(=O)N2C)cc1 9076193 ZCGPJGQEHKFELT-MSWMJEJWSA-N 489.347 4.588 30 40 JJEB COC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC 9130351 OQLSKTRDNRRNDC-DEOSSOPVSA-N 480.561 4.502 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc3ccccc23)c(OC)c1 9446440 YWOAQTJLOSTIQA-QUGAMOGWSA-N 452.514 4.864 30 40 JJEB CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 9601094 PTWOHLPKYIUOKF-UVPKWBSNSA-N 468.362 4.688 30 40 JJEB COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(Cc3ccccc3)C2=O)cc1 9850828 DFPKRUMUJCKUDY-XOFWUJAUSA-N 463.534 4.995 30 40 JJEB O=S(=O)(/N=C1/C=C/C(=N\S(=O)(=O)c2ccc(Cl)cc2)C(Cl)=C1)c1ccc(Cl)cc1 11565542 BPXFEYZEPIFXQH-FUVIEMGBSA-N 489.789 4.646 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)c1 13552954 MGCSLUSIEXISEY-QHCPKHFHSA-N 462.502 4.872 30 40 JJEB O=C1/C(=N\Nc2cccc([N+](=O)[O-])c2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 13573868 BWVNYTSDTRVOGM-QYQHSDTDSA-N 468.498 4.937 30 40 JJEB CSc1nc(C2CC2)cc(C(=O)Nc2nc(-c3ccc(CNC(C)=O)s3)cs2)c1C#N 14086843 DNNYBPXQNXKBCE-UHFFFAOYSA-N 469.617 4.626 30 40 JJEB COc1cccc(-c2nc3n(n2)[C@@H](c2cc(OC)c(OC)c(OC)c2)C2=C(CC(C)(C)CC2=O)N3)c1 17242785 HWWOHGKJJNLVGP-QHCPKHFHSA-N 490.560 4.638 30 40 JJEB CC1(C)CCC[C@](C)(C#CCN2CCc3ccccc3[C@@H]2CN2C(=O)c3ccccc3C2=O)O1 19934045 IVXVPTKNSXUVIX-ABYGYWHVSA-N 456.586 4.623 30 40 JJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 101293953 KVHUSIKXDNNIMX-AYWGPLOBSA-N 477.948 4.613 30 40 JJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 101313584 WUAXQBDYWMFPIY-NPJIAGGLSA-N 470.525 4.667 30 40 JJEB O=C1[C@H](Cc2ccccc2[N+](=O)[O-])S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 102580294 SXBWGYMLKQNTHA-PTHMFHIQSA-N 475.486 4.584 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)s1 225098673 YIEWXCNSCTXEQH-UHFFFAOYSA-N 495.051 4.688 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCCCC)cc2)nnc1-c1ccccc1O 408599966 PSSZFRWPHRGBFA-UHFFFAOYSA-N 466.563 4.524 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc(Cl)c1O 408907560 NQWMOEUPWMWCSN-PUCVJYRNSA-N 460.939 4.855 30 40 JJEB Cc1ccc(-c2ccc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)o2)cc1[N+](=O)[O-] 409301717 BYMUROUFRUZFGE-UHFFFAOYSA-N 467.279 4.826 30 40 JJEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1O[C@H](C)C(=O)O 409306726 QQPDXKICPGMRDJ-QGZVFWFLSA-N 497.507 4.943 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC)c(OC)c1 1531268639 QUCYWVROBAXQFA-AFUMVMLFSA-N 488.382 4.800 30 40 JJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc2c(cc1Cl)OCO2 1531336828 BAHGHRUONPZRHB-LGPHULDDSA-N 462.731 4.937 30 40 JJEB C=CCn1c(C)cc(C(=O)CN2C(=O)N[C@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)c1C 8862388 GUIOJCVGMQQWEA-MUUNZHRXSA-N 455.558 4.586 30 40 JJEB O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2 9456062 YRKVOKNNEFERFM-HSZRJFAPSA-N 461.901 4.890 30 40 JJEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1c(C)nn(-c2ccccc2)c1C 9671162 TVKKGMJBDZMASD-UHFFFAOYSA-N 492.580 4.716 30 40 JJEB CCOC(=O)[C@@](NC(=O)c1ccc(F)cc1)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F 12412291 YTLWVDDNIIEDNN-KRWDZBQOSA-N 452.326 4.508 30 40 JJEB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)nc2-c2ccc(OC)cc2)cc1 18196074 UIRRAOZRRYOWBR-UHFFFAOYSA-N 483.553 4.825 30 40 JJEB CCOC(=O)c1ccc(N/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1 20575859 QTJDOURMSZMZBD-MOSHPQCFSA-N 486.546 4.550 30 40 JJEB C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 22569703 KEGUQSYPBYABOG-QFEZKATASA-N 462.358 4.948 30 40 JJEB O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl 32634921 ABYHMSIFPMVWRM-SDPPVLNASA-N 494.988 4.931 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2Cl)cc1C 102517589 KPAVILHIMNYDNO-JBCNATCCSA-N 477.388 4.684 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)c(C)c1 102928986 LOEQCZJGVRRKNC-HOGKFDNTSA-N 493.357 4.783 30 40 JJEB O=C(/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21)c1c(F)cccc1F 103445561 AAEZIHWAPQVUPP-NCELDCMTSA-N 475.236 4.612 30 40 JJEB CCCCc1ccc(C#N)c(SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)n1 215748648 XVGJANRCORMQQF-UHFFFAOYSA-N 452.580 4.628 30 40 JJEB COc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)ccc1OCc1ccccc1C#N 409078429 HUIHAOMUBBASSY-JJUBJSHISA-N 466.584 4.526 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)OC(C)C)c2ccccc12 409301963 CISHXKZQUBQVCG-UHFFFAOYSA-N 495.377 4.564 30 40 JJEB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 2264972 FUDARHMJDGOONV-VULFUBBASA-N 461.934 4.535 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cccnc2)cc1 7059236 YLQOVWRDAMZCPM-HXUWFJFHSA-N 465.303 4.636 30 40 JJEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(OC)c(C)c3)cs2)cc1 9404144 BPTLHJYSOXVDET-UHFFFAOYSA-N 483.615 4.742 30 40 JJEB C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCCC3 9632829 REZIZDSBBDQPGI-UHFFFAOYSA-N 460.024 4.585 30 40 JJEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N\Nc1c(C)cccc1[N+](=O)[O-] 9635625 ROQTUECKOAGICC-MOHJPFBDSA-N 499.350 4.980 30 40 JJEB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3sc4c(c3C#N)CCCCC4)cc2)cc1 9714998 COUPRXLGFGLCFC-UHFFFAOYSA-N 481.599 4.950 30 40 JJEB Cc1cc(C)nc(N/C(=N\C(=O)/C=C/c2ccco2)NCCc2c[nH]c3ccc(Cl)cc23)n1 18222246 OUQGKYKWGUUHPJ-SOFGYWHQSA-N 462.941 4.661 30 40 JJEB CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)cc1 20292028 SPWZDSXZMGYUPI-BCHFMIIMSA-N 476.617 4.883 30 40 JJEB CCc1nc(N2CCN(C(=S)Nc3ccccc3)CC2)c(C#N)c2c1CSC(C)(C)C2 20840480 FOZRSCCCPRQMLG-UHFFFAOYSA-N 451.665 4.603 30 40 JJEB CCOC(=O)c1c(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)sc2c1CCCC2 71405440 YGADJKAYRFVYBN-UHFFFAOYSA-N 494.598 4.569 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)o2)cc1Cl 96297855 GYNLUUDLSRCBCH-NRFANRHFSA-N 469.925 4.505 30 40 JJEB CN(C)c1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)cc1[N+](=O)[O-] 100252013 KBKNOTNDBNYISO-LGUFXXKBSA-N 499.637 4.576 30 40 JJEB COc1cc2c(cc1OC)-c1cc(-c3ccc(OCC(C)C)c(OC)c3)c(C#N)c(=N)n1CC2 101140842 RPVDXHPSKJFZGD-UHFFFAOYSA-N 459.546 4.790 30 40 JJEB biogenic CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1C 102493663 DEODSEHRRXKVQI-SBXHHDGASA-N 457.530 4.586 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1Cl 102507435 SDRYREDSNAITDN-HOGKFDNTSA-N 483.927 4.586 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 102876848 WQFDQKNXPQUVFW-SELCWUDQSA-N 498.582 4.715 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccs1 102924838 WXZMKBIZMFTGRI-AYWGPLOBSA-N 470.635 4.855 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccccc2)cc1OC 104114022 CRNAKXPEWMFMQQ-AYWGPLOBSA-N 463.917 4.979 30 40 JJEB N#Cc1ccccc1Cn1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21 111671531 BDTLVZKDKZNIGE-ZMOGYAJESA-N 450.473 4.793 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C1=O 408916263 AMKBNRGYRKNSLZ-LICLKQGHSA-N 462.310 4.940 30 40 JJEB COc1cc(/C=C2\SC(=Nc3cc(C)ccc3C)NC2=O)cc(Br)c1OCC#N 408984987 JYXOHAAXXUUBIS-WQRHYEAKSA-N 472.364 4.869 30 40 JJEB COC(=O)[C@@H](C)Oc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409402343 HICCWIHOTFNMKZ-MRXNPFEDSA-N 461.905 4.539 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(C(=O)O)cc2)cc1 797884 ADAXYTWPNZLNMB-XMMPIXPASA-N 481.504 4.705 30 40 JJEB COc1ccc(C#CC2(O)c3ccccc3C(O)(C#Cc3ccc(OC)cc3)c3ccccc32)cc1 1564298 OYEFWGPZRBMIBJ-UHFFFAOYSA-N 472.540 4.592 30 40 JJEB Cc1nn(CCC#N)c2c1[P@@](=O)(Nc1ccccc1Cl)N(C)C(c1ccc(F)cc1)=N2 3199145 UGFGGWJWTJOCRG-WJOKGBTCSA-N 456.849 4.852 30 40 JJEB COc1cc2c(cc1OC)[C@@H]1c3cc([N+](=O)[O-])ccc3Oc3cc(C#N)c(C#N)cc3N1CC2 3622746 IFPURMLQUCFUFL-RUZDIDTESA-N 454.442 4.613 30 40 JJEB CCN(CC)c1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 4761188 XRDBPSYUBHRSQJ-LAMXGVLKSA-N 494.632 4.632 30 40 JJEB Clc1ccc(Sc2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCCC4)n3)o2)cc1 8739320 CTXHMSITOPFBMY-BUVRLJJBSA-N 470.002 4.916 30 40 JJEB COc1ccccc1NC(=O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1 8739439 RPCGBSQUDVAUIU-WOLPYFHWSA-N 489.553 4.584 30 40 JJEB CC1CCC(C#N)(N(C)C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)CC1 9509379 FLXSVGKTQNYYQW-UHFFFAOYSA-N 464.566 4.548 30 40 JJEB CC1(C)SC(=S)N(/N=C/C=C/c2ccc([N+](=O)[O-])o2)[C@H]1N(O)C(=O)Nc1ccccc1 12402043 WUWDAMZXLJRGDZ-NXZIREILSA-N 461.525 4.549 30 40 JJEB COc1ccccc1N(Cc1ccccc1C#N)S(=O)(=O)c1cc(NC(=O)C2CC2)ccc1C 12779087 JSVIDTZSMFUORJ-UHFFFAOYSA-N 475.570 4.619 30 40 JJEB COc1ccccc1NC(=S)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)c(OC)c1 13076125 GVUBTXSAUOHXKL-AFUMVMLFSA-N 469.950 4.897 30 40 JJEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2cccs2)nnc1-c1ccco1 13128436 CWAMCVMPBRSRIO-UHFFFAOYSA-N 466.592 4.689 30 40 JJEB COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2OC(C)C)cc(OC)c1OC 13568590 RLBGIFRQQGSNRV-QFBILLFUSA-N 465.546 4.504 30 40 JJEB C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCc5ccccc5)c(OC)c4)c(=O)n3n2)cc1 16736438 RYTRVXAVHHFQLJ-UQQQWYQISA-N 497.576 4.518 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 20595504 QMDFOIWFTNPYNG-FIMBPPNMSA-N 495.616 4.964 30 40 JJEB COc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 100345987 YVVDUFULXOLBLJ-HMWPJWQSSA-N 471.509 4.895 30 40 JJEB biogenic COC(=O)CC[C@@H](C)[C@H]1CC[C@@]23O[C@]24CC[C@@H]2C[C@@H](OC(=O)OC)CC[C@]2(C)[C@H]4CC(=O)[C@]13C 118921849 JQFSLGMRUMUBID-CVLDUHIYSA-N 476.610 4.841 30 40 JJEB COc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OC 409289591 HFASFPPIBNHVMO-UHFFFAOYSA-N 455.470 4.718 30 40 JJEB Cc1ccc(COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2Br)cc1 409359180 WLNJPQDNOBVKCC-UHFFFAOYSA-N 464.319 4.634 30 40 JJEB CCCO[C@]1(NS(=O)(=O)c2ccc(Cl)cc2)C(Cl)=C(Cl)C(=O)c2ccccc21 3095698 SVSWPILMOWWQCQ-IBGZPJMESA-N 460.766 4.783 30 40 JJEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C#N)C1 8896334 SKYXEGVUNCQFON-AWEZNQCLSA-N 483.619 4.770 30 40 JJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1Cl 9070766 OASFPMJWGDECQX-AYWGPLOBSA-N 470.997 4.845 30 40 JJEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 9280244 GSIRMIOHWQLNLY-HXUWFJFHSA-N 455.624 4.587 30 40 JJEB C=CCn1c(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2OC)nc2sc3c(c2c1=O)CCC3 9508718 WAEWWAJBXBOPEK-LBPRGKRZSA-N 476.023 4.914 30 40 JJEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 9509932 KFAYVUNADTYTPZ-UHFFFAOYSA-N 494.920 4.750 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nnc1-c1ccc(OC)cc1 9721729 XARJQUOWWRZWLI-UHFFFAOYSA-N 463.607 4.861 30 40 JJEB CCOC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC 12652884 DUAHJEVYJODNSF-RUZDIDTESA-N 494.588 4.892 30 40 JJEB C=CCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nnc1-c1ccccc1OC 13068269 XGSPTLSDEIHQFZ-MRXNPFEDSA-N 468.579 4.625 30 40 JJEB Cc1cc(I)ccc1/N=C1\C(=O)N(CN2CCC(C)CC2)c2ccccc21 16282089 ZLERMGMZFYBSJT-FLFQWRMESA-N 473.358 4.756 30 40 JJEB CC[C@@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O 17016722 AYXDYSHKRLQVQM-DQSKBCGISA-N 464.360 4.841 30 40 JJEB CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(CC)CC)cc1 20329668 QDKIGVUCBLLYAY-SIBVEZHUSA-N 492.616 4.719 30 40 JJEB CN1/C(=C\C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2N)C(C)(C)c2ccccc21 32638826 IJKDMTSRSFWZMB-JCMHNJIXSA-N 461.635 4.929 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 107907297 KHAXMJVUHDIHCM-HSZRJFAPSA-N 493.633 4.639 30 40 JJEB CC(C)n1cccc1CN1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N 218525029 IOZGOKVGWUMQMD-UHFFFAOYSA-N 457.397 4.667 30 40 JJEB CCc1c(OC)ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1OC 408729678 HYSDBYSSSPERNK-WPWMEQJKSA-N 464.587 4.764 30 40 JJEB COC(=O)Cn1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc21 409282540 HGTNNMFRPURJAJ-UHFFFAOYSA-N 476.492 4.820 30 40 JJEB Cc1cccc(Cl)c1OCc1ccc(/C=N/c2cnn(C)c2C(=O)NCc2ccco2)o1 2798423 CTFXQCVBXRWZKK-BRJLIKDPSA-N 452.898 4.828 30 40 JJEB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 3222371 ZVMMISSPMBFLHH-UHFFFAOYSA-N 451.573 4.576 30 40 JJEB CCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 4065201 AKWPVUAJACVOBV-FNZWTVRRSA-N 461.558 4.637 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 9553544 GFVXBQCSDNQWPZ-UDWIEESQSA-N 487.961 4.865 30 40 JJEB CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC)[C@@H]3c2cccs2)cc1OC 9805157 HQWLGOCNXDUKKO-QYBDOPJKSA-N 497.613 4.707 30 40 JJEB CC(C)COc1ccc(/C(O)=N\C(=C/c2ccccc2)C(=O)NCCCCCC(=O)O)cc1 12436878 LIZWOUKSDZUNFE-QJOMJCCJSA-N 452.551 4.828 30 40 JJEB COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O 20648068 LCJFSVNSBGUQOT-ITYLOYPMSA-N 459.542 4.770 30 40 JJEB C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2OS(=O)(=O)c2ccc(C)cc2)SC1=S 32109484 AEPMJQATAOMTGJ-PDGQHHTCSA-N 466.005 4.803 30 40 JJEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(SC)cc4)CC3)c2c1 44167598 JOHWLEBSWLYTJM-UHFFFAOYSA-N 460.603 4.760 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Br)cc2)cc1 102710824 NFJMMFUNVDPDMU-YDJIHCHBSA-N 483.318 4.771 30 40 JJEB C=CCSc1nnc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)s1 224984771 SZAKOVPYLURBIL-HXUWFJFHSA-N 468.629 4.843 30 40 JJEB C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCc1ccccc1Cl 409087249 XXDWPYBQHNEGGP-UDWIEESQSA-N 456.951 4.763 30 40 JJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1O[C@H](C)C(=O)O 409299545 TZGOIOIKJAXYSF-OAHLLOKOSA-N 483.952 4.840 30 40 JJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1O[C@H](C)C(=O)OC 409305600 NEZKDMLZWGYFTM-GOSISDBHSA-N 477.561 4.665 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn([C@H](C)C(=O)O)c2ccccc12 1531285038 DLTUUHUFTWLRSA-KWRYHKOTSA-N 481.350 4.594 30 40 JJEB O=C(NC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21)c1ccccc1 2437861 SVIINZLGTOBUQH-UHFFFAOYSA-N 494.572 4.873 30 40 JJEB C=CCn1c(SCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)nnc1C1CCCCC1 8987723 XOXOMOVDWLUESY-UHFFFAOYSA-N 457.007 4.968 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9065496 UATOXWZXYNWBGW-SBXHHDGASA-N 468.569 4.768 30 40 JJEB C=CCn1c(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nc2scc(C3CC3)c2c1=O 9507631 WMNOSHRCECINBV-LJQANCHMSA-N 497.617 4.974 30 40 JJEB COc1cccc2cc(/C=C/C(=O)OCC(=O)Nc3sc4c(c3C#N)CCCCC4)oc12 11579367 OZNHHXUUMREVMN-ZHACJKMWSA-N 450.516 4.839 30 40 JJEB C=CCn1c(S)nnc1-c1sc(NC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)nc1C 22890460 KQXLVYTYTYQKTG-UHFFFAOYSA-N 480.575 4.591 30 40 JJEB C=CCn1c(SCc2nc(N)nc(Nc3ccccc3CC)n2)nnc1-c1ccc(OC)cc1 23554343 WKPIKJNMZKVRNM-UHFFFAOYSA-N 474.594 4.505 30 40 JJEB O=c1c(/C=N/NC(=S)Nc2ccccc2)c(Sc2nc3ccccc3s2)nc2ccccn12 26965102 YRRFJEZRAXMMRZ-ZVHZXABRSA-N 488.623 4.776 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1OC(C)C 102558182 SLVBSYBTZLOGHB-DQXHVOOISA-N 495.616 4.963 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 408782525 HTHAQPXDWNYGEC-LFVJCYFKSA-N 497.507 4.877 30 40 JJEB C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc1Cl 408895297 DTGZJEJTMPFKRJ-GDNBJRDFSA-N 475.726 4.642 30 40 JJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3ccccc3)S2)cc1 408952194 LCMNBRGCIHQAGR-XQNSMLJCSA-N 473.554 4.994 30 40 JJEB Cc1ccc(NC(=O)COc2ccc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)cc2)cc1 409005134 CRKBCGISCXRLIT-MUXKCCDJSA-N 472.570 4.545 30 40 JJEB C=CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3Cl)=C(C(=O)OCC)C2=O)cc1 409052253 IZMQJMZYXNPMFU-RGEXLXHISA-N 469.946 4.766 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(Cl)c1OCc1ccc(Cl)cc1 409086071 YDPNKVOAZNDWIR-VLFQBEFPSA-N 497.378 4.968 30 40 JJEB CCOC(=O)COc1ccc(Br)cc1/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409097118 MNURRRWEYQKLLS-NUGSKGIGSA-N 490.232 4.764 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 409124334 BDDDLDWNEGQIDD-PXLXIMEGSA-N 498.557 4.984 30 40 JJEB C#CCOc1c(Br)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC 409212539 QWZGHDJTTUQWTI-SLHJDRLVSA-N 451.386 4.559 30 40 JJEB Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O 409221265 NREILUIIZFCTCY-UDWIEESQSA-N 458.905 4.594 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(Br)c2)S/C1=N/c1ccc(OC)cc1 409240067 JIBOSQAPLXWWBT-NWJIYFRJSA-N 491.363 4.545 30 40 JJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(Cl)c(C(=O)O)c3)C[C@H]1C)C2=O 524729179 HORLAEHCONZYEG-WYVULQQZSA-N 492.311 4.628 30 40 JJEB biogenic COc1cccc(/C=C2\Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)c1 2096686 MJHKQWCTWQKGBM-NHDPSOOVSA-N 462.454 4.556 30 40 JJEB biogenic CC[C@H](C)[C@@H](NOC(=O)C(C)(C)C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1 2124009 AJDZETJDTSOYAU-KSFYIVLOSA-N 467.518 4.999 30 40 JJEB biogenic C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C2=C(N=3)c3ccccc3CC2)cc1 3770339 KVLAZPAXPQHNKG-CVXGXVHTSA-N 488.612 4.639 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@@H]1CC[C@H]2O 8762477 NTIQDVXBXGAVJL-RSGAGYSHSA-N 480.649 4.747 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 8827763 GMZPNHXLYDPSAB-RUZDIDTESA-N 472.541 4.966 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(CC)cc3)NC2=O)cc(Cl)c1OCC(=O)O 9323750 QBDODGVROTWFNR-WOJGMQOQSA-N 460.939 4.656 30 40 JJEB C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C(=O)Nc3cc(C)ccc3C)c3ccccc3)cc2C1=O 9386339 ZPGGKPXIZUQXFJ-XMMPIXPASA-N 468.509 4.622 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[C@@]2(NC(=O)C1CCCCC1)C(F)(F)F 9459550 WOMYBPIQAGJFNH-XMMPIXPASA-N 462.512 4.670 30 40 JJEB CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N\Nc1cccc(C(F)(F)F)c1 9762156 GYMXKXNKKUHUQZ-ONUIUJJFSA-N 474.424 4.928 30 40 JJEB O=C1[C@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N1c1ccccc1 11690445 WIYJYLSEIMXMDN-DZRHBTRISA-N 475.486 4.584 30 40 JJEB FC(F)Oc1ccc(-c2cs/c(=N/C3CC3)n2/N=C/c2ccc(N3CCOCC3)cc2)cc1 105758312 LXNYVVBSLFANCC-KVMHMJQLSA-N 470.545 4.600 30 40 JJEB C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 108996138 HSDZYFSTYLPCTE-HNNXBMFYSA-N 470.982 4.592 30 40 JJEB C#CCOc1c(Br)cc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1OC 408950842 GMWLTGXDCFNETC-CPNJWEJPSA-N 487.375 4.760 30 40 JJEB C#CCOc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC 409306699 RJQIETDOFWTUCS-UHFFFAOYSA-N 488.769 4.668 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3OC(C)=O)cc12 409306851 QXPYSAJSWUAJGV-UHFFFAOYSA-N 453.454 4.626 30 40 JJEB O=C(O)COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409312372 KSUHBYAMYGSYKP-UHFFFAOYSA-N 484.350 4.552 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409362151 SBHOAAAZLFKAOX-INIZCTEOSA-N 469.998 4.648 30 40 JJEB CN(C)c1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NC[C@@H]3CCCO3)c2C#N)cc1 6147962 CGUZPRYVPUBYMI-QFIPXVFZSA-N 472.614 4.741 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 8915077 NXQKCXJYRYFASB-OAQYLSRUSA-N 450.878 4.984 30 40 JJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9301864 BWCKSKBMKRMQKZ-AYWGPLOBSA-N 454.567 4.530 30 40 JJEB Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1 9354294 JTORLWVMONVVHK-RUZDIDTESA-N 474.557 4.697 30 40 JJEB Cc1c(C#N)c(NC(=O)CSc2nc(C(F)(F)F)nc3ccccc23)n(C[C@H]2CCCO2)c1C 9883388 DRJIJFOQOALDEN-OAHLLOKOSA-N 489.523 4.848 30 40 JJEB COc1cc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(Br)c1O 12467457 PJYYDZLAGOZOGP-YUMHPJSZSA-N 478.390 4.885 30 40 JJEB C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c(=O)oc2c1 12890356 SRZPAFAPXNUFAH-UHFFFAOYSA-N 489.568 4.634 30 40 JJEB biogenic Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(C)n1-c1cccc(C(=O)O)c1 15009863 PXKUSYRKSKXJFT-HMZKMOMNSA-N 475.526 4.724 30 40 JJEB C=CCc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)cc(OC)c1OCCOc1ccccc1 20032377 NTSQUDFGQLZSDF-OIYMOPNQSA-N 461.543 4.658 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cc(OC)ccc1OC 20135282 GHIJKSUAISIUHB-RUZDIDTESA-N 492.572 4.760 30 40 JJEB C=CCN1C(=O)[C@@H](CC(=O)c2ccc3c(c2)CCCC3)S/C1=N/N=C/c1ccc(N(C)C)cc1 27460846 TUYKFUHKRFOVFR-JBNYBAIFSA-N 474.630 4.724 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1cccc(Cl)c1 102515172 VJUPZJGCNUHWAD-LFVOPCPISA-N 462.015 4.567 30 40 JJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1OC 104006093 RYEZUCOQTXXEAO-ROBPHKHBSA-N 499.563 4.692 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1C 108099370 CPCNKVJRFZQHBJ-IBGZPJMESA-N 463.607 4.611 30 40 JJEB O=C(Oc1ccc([N+](=O)[O-])cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)c1ccco1 110289743 SWGLQJCVHXQRHX-JVWAILMASA-N 480.436 4.666 30 40 JJEB C=CCOc1ccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 408630145 OGOYGCMTSRYNFC-UHFFFAOYSA-N 450.560 4.778 30 40 JJEB O=S(=O)(N/N=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1)c1ccccc1 408891444 QOGGMQYYUKFZKH-YDZHTSKRSA-N 479.783 4.994 30 40 JJEB CN1C(=O)/C(=C/c2cc(Br)c(Br)o2)SC1=Nc1ccc2c(c1)OCO2 408949698 BULXTKAKHYXTDK-PPWWSIPDSA-N 486.141 4.767 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(OC)c1OCc1ccc(F)cc1 409068925 URBIYZLGQMTLJW-NWGMWSOJSA-N 485.533 4.740 30 40 JJEB CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2CC)c(C#N)c1C 409193668 KNFLBIWDDPMVCT-UHFFFAOYSA-N 490.010 4.768 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc(OCC)c1OCC 409344022 GHVCTTGWKOKKGV-RCCKNPSSSA-N 472.607 4.507 30 40 JJEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1C 409353920 UROVGLJOCLEYFZ-UHFFFAOYSA-N 487.423 4.865 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(CO/N=C/c4ccccc4)nc3c1[C@@H]2c1ccccc1 2405201 IIZXVSFOKPOVLX-QMBVZLLKSA-N 479.540 4.843 30 40 JJEB C=CCOc1c(Br)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 8396312 YAEUZRZVDLHQMZ-CXUHLZMHSA-N 463.715 4.773 30 40 JJEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9273024 RRSAQFPEUULGND-QFIPXVFZSA-N 491.887 4.990 30 40 JJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Br 9311543 MRIVCDUNFFSPMF-XDHOZWIPSA-N 487.375 4.997 30 40 JJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1 9339594 UBHZYQRWRRUHCY-NPJIAGGLSA-N 464.606 4.937 30 40 JJEB CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccn2)ccc1O 9763876 KENAEQLLICBTTG-NRFANRHFSA-N 450.878 4.622 30 40 JJEB CC[C@H](C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 12875671 JARURQXAEQZTKR-SFUXGPGFSA-N 488.669 4.688 30 40 JJEB biogenic COc1cc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCO5)cc2c1OCCO2 12889131 IBBBVVWYULHCCI-IBGZPJMESA-N 487.552 4.835 30 40 JJEB biogenic C=CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 13174877 KJTHNQZDAQIZOX-AYEGBKGMSA-N 484.049 4.619 30 40 JJEB Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5cccc(F)c5)CC4)o3)o2)cc1 33011595 IJIRBQDQGVUVKL-UHFFFAOYSA-N 486.503 4.795 30 40 JJEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Br)c(O)c(OCC)c3)S2)cc1 100194693 GWGSMGSOQYVJPJ-GZTJUZNOSA-N 463.353 4.844 30 40 JJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1 101294328 JEFLSTJLACALOR-CZNAVJSXSA-N 483.520 4.645 30 40 JJEB C=CCOc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=S)N(c4ccc(F)cc4)C3=O)c2C)cc1 408916476 CXSMOSUHGCHIGB-HAHDFKILSA-N 475.545 4.629 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O 409052698 JFAXCRXSXSXDFS-GDNBJRDFSA-N 464.326 4.561 30 40 JJEB C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OC)c1OS(=O)(=O)c1ccccc1 409078112 GWDXRIQLCZHRTO-JWGURIENSA-N 475.522 4.536 30 40 JJEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1cccn1-c1cccc(C(=O)O)c1 409103778 YPGMIIZZGICOLC-PDGQHHTCSA-N 468.332 4.830 30 40 JJEB Cc1cc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)c(C)n1-c1ccccn1 409245785 ZCMFYIHSDQTXLR-JCZIGYIGSA-N 473.602 4.560 30 40 JJEB CCOc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409289808 IHIQYTGKIBKTIU-UHFFFAOYSA-N 495.171 4.519 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OC 409326391 KACLKDCCMLRKGE-UHFFFAOYSA-N 479.718 4.564 30 40 JJEB O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc(F)cc1)c1ccc(Br)cc1 6445229 HBQLTZDMYZPUKG-IBGZPJMESA-N 453.267 4.766 30 40 JJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1cccc(Cl)c1 9271706 JEIBZEBDQQUZHY-HOGKFDNTSA-N 482.964 4.858 30 40 JJEB COC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1 9312668 VOTTZFITOVUVPP-HQQJGFCBSA-N 479.492 4.528 30 40 JJEB CCOc1ccccc1N/C(S)=C(/C(=O)c1ccc2c(c1)OCCO2)[n+]1ccc(CC)cc1 9444450 YYVDDTXYGXIHAB-UHFFFAOYSA-O 463.579 4.757 30 40 JJEB CC[C@@H](c1nnc(SCC(=O)N(CCC#N)c2ccc(C)cc2)n1Cc1ccccc1)N(C)C 9613378 JOZVMQDOGMTPBL-QHCPKHFHSA-N 476.650 4.687 30 40 JJEB COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(OC)c(OC)c2)C2=C(CC(C)(C)CC2=O)N3)cc1OC 9731779 ADCOUAJZFPFULC-DEOSSOPVSA-N 490.560 4.638 30 40 JJEB C=CC[n+]1c(-c2cccc([N+](=O)[O-])c2)csc1/N=C1\SC(=O)CN1c1ccc(C)cc1 12524365 DFIUVTDJUDXWNL-UHFFFAOYSA-N 451.553 4.873 30 40 JJEB C=CCn1c(SCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)nnc1-c1ccc(OC)cc1 13121225 QNJMTGLBGKZLJS-GOSISDBHSA-N 462.619 4.988 30 40 JJEB CC1(C)CC(=O)C2=C(C1)N(C1CCCCC1)C(=O)[C@@]2(NC(=O)c1ccccc1F)C(F)(F)F 13748253 LSWPOSAAGCNZRR-HSZRJFAPSA-N 466.475 4.675 30 40 JJEB Cc1ccc(NC(=O)COc2ccc(F)cc2C(=O)c2cc(C#N)c(=O)n(C3CCCCC3)c2)cc1 32957987 LWUXUJPDYLOTCF-UHFFFAOYSA-N 487.531 4.921 30 40 JJEB COC(=O)COc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)cc1 100671897 VQXYQDHUFRAFKJ-UHFFFAOYSA-N 456.535 4.724 30 40 JJEB Cn1c(N)c(-c2nc(N)nc(Nc3ccccc3)n2)s/c1=N/C(=N/c1ccccc1)c1ccccc1 101295107 JFVOTUPPVZPSHG-XYHFKZSOSA-N 493.600 4.526 30 40 JJEB C=CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c2ccccc21 408758728 PYLSKKYOELKWOB-LDADJPATSA-N 464.319 4.565 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 409148012 XTEWCMNDPKPFOU-KGENOOAVSA-N 484.530 4.594 30 40 JJEB CCN1C(=O)/C(=C\c2cc(Br)ccc2OCC(=O)O)S/C1=N/c1ccc(OC)cc1 409255349 YXDILOIZGOSDEX-NWJIYFRJSA-N 491.363 4.545 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409342115 AANNOJXNWWNQIZ-INIZCTEOSA-N 484.025 4.902 30 40 JJEB O=C(Oc1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)cc1)c1ccc(Br)cc1 8386443 CEJYQLXGCXZUKP-DHRITJCHSA-N 487.317 4.934 30 40 JJEB COc1ccc(NC(=O)/C(=C/N2C(=O)/C(=C\C(C)=C\c3ccccc3)SC2=S)C(C)=O)cc1 8665218 BCAAHXOACTWCSQ-VHQDHCHASA-N 478.595 4.954 30 40 JJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 8892630 KOIVAFPSVKPMII-RUZDIDTESA-N 489.572 4.739 30 40 JJEB Cc1ccc(C(=O)/N=C(/NCCc2c[nH]c3ccc(Cl)cc23)Nc2nc(C)cc(C)n2)cc1 14671541 BJEUJGKTVGBZJD-UHFFFAOYSA-N 460.969 4.977 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C(C)C)cc1 20132448 PBKLVHFSBDNCOJ-NRFANRHFSA-N 455.624 4.803 30 40 JJEB COc1ccc(C2CC(=O)C(=C3N(Cc4ccccc4)CCN3Cc3ccccc3)C(=O)C2)c(OC)c1 20800758 VKSNHFIHODYMEA-UHFFFAOYSA-N 496.607 4.949 30 40 JJEB CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c(C#N)c1C 32122966 UJDIJMUMWSYJDG-UHFFFAOYSA-N 479.583 4.811 30 40 JJEB Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Oc3ccccc3)cc2)c1 32504368 OTYAKZXRQYLDCT-XUDGMRMMSA-N 492.622 4.631 30 40 JJEB CCCCOc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cccc(C#N)c5)n4ccn3n2)cc1 38486884 MMXDTXVCCXWAOH-UHFFFAOYSA-N 497.584 4.825 30 40 JJEB Cc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(C(=O)O)cc2)c1 44859174 SYNBZUHAZQCFCF-HSZRJFAPSA-N 470.529 4.800 30 40 JJEB N#Cc1ccc(N2CCC(C(=O)NC3(Cc4ccc(Br)cc4)CCCCC3)CC2)nc1 62626354 QIKQQZIWGQKQPR-UHFFFAOYSA-N 481.438 4.994 30 40 JJEB CCN(CC)c1nc2sc(C(=O)[C@@H](C#N)c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2s1 65623233 NVYUSUGATDSNQS-GFCCVEGCSA-N 483.644 4.871 30 40 JJEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223284235 ZIHVVXOZGPWUBG-AREMUKBSSA-N 477.004 4.833 30 40 JJEB C#CCOC(=O)/C=C/c1ccc(OCc2ccc(F)cc2Cl)c(I)c1 226334287 QGGKWPKHBBMYLL-XBXARRHUSA-N 470.665 4.852 30 40 JJEB O=C(O)COc1cccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)c1 408905779 DSHTYVURLBFZMX-LQLRGMOSSA-N 458.539 4.997 30 40 JJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccc(Cl)cc1Cl 409365465 ZTSCBXJLDUYSAN-UHFFFAOYSA-N 470.312 4.879 30 40 JJEB COc1cc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccnn3C(C)C)CC(=O)O4)C2=O)cc(OC)c1OC 1081801641 FNDTZZIWWYSDAH-YEWRBRKMSA-N 490.512 4.547 30 40 JJEB COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1cc(OC)c(OC)c(OC)c1)C3=O 1081802634 JQAZHNZKJQBWCE-PGNNWUFWSA-N 488.492 4.778 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(Br)c1 1129783 QXIRLBSFTVBOHY-DKIOLRDMSA-N 471.351 4.689 30 40 JJEB N#Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)cc1 3296263 PUNBTUOVSYBFHY-UHFFFAOYSA-N 480.475 4.951 30 40 JJEB COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CN3CCc4ccccc43)c3ccccc23)cc1 8430669 INQWCQJCCIBZRS-AIIPKAINSA-N 452.554 4.970 30 40 JJEB COC(=O)[C@](NC(=O)c1ccc(Cl)cc1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 8854920 XTBRSNHZJIOJLS-GIPWTMENSA-N 485.915 4.671 30 40 JJEB O=C(/N=C(/Cn1cncn1)NOCc1c(Cl)cccc1Cl)Nc1ccc(Cl)cc1 8873757 ZMGJIBXNNNOLNE-UHFFFAOYSA-N 453.717 4.590 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC(C)C)cc1 9123727 YINCLZHIJNDWFQ-IUKMQXEJSA-N 480.605 4.636 30 40 JJEB O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1Cl 9271453 GKIMAXNGTCOQFN-QGZVFWFLSA-N 454.693 4.700 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)n(C2CCCCC2)c1C 9388122 PZYWRBLJEPLWOC-UHFFFAOYSA-N 467.658 4.535 30 40 JJEB COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 9462279 VTATYOXQEOTTFW-QFIPXVFZSA-N 490.468 4.538 30 40 JJEB O=S(=O)(Nc1ncccn1)c1ccc(/N=C2/C[C@H](c3ccccc3)Oc3ccccc32)cc1 9597151 JWSXTJCEXAQLNY-VWOOYDPRSA-N 456.527 4.922 30 40 JJEB CCNC(=O)C[C@@H]1S/C(=N\c2ccc(OC(F)(F)Cl)cc2)N(Cc2ccccc2)C1=O 13880230 LMCGHJKDBGETLS-VUDXFGETSA-N 467.925 4.512 30 40 JJEB CCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc2C#N)cc1 36627948 HJBBYISDTUXYEZ-QGZVFWFLSA-N 466.563 4.776 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)nc1C 102798664 XJUFCCHPZVUTOQ-GHNGSUTGSA-N 484.480 4.533 30 40 JJEB CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC 102892494 CZXCRYKSVNWZRH-MOBKVPTQSA-N 466.490 4.780 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 109015957 YWXIDFIYRMZYRJ-SFHVURJKSA-N 493.633 4.818 30 40 JJEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NC[C@@H](C)c2ccccc2)S1(=O)=O 224572046 FIELPOUADFAUGO-HXUWFJFHSA-N 458.583 4.702 30 40 JJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2ccccc2F)cc1 226022470 IMKXEOCLGURRFH-UHFFFAOYSA-N 477.561 4.519 30 40 JJEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@@H]1c1cccc(F)c1 230433859 AXNLABOGSQCXJJ-ZLNRFVROSA-N 460.343 4.987 30 40 JJEB N#Cc1ccccc1CSc1nc2ccc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2s1 408750621 PMFFUUJIALXXKE-FWSJURHISA-N 461.568 4.922 30 40 JJEB COC(=O)[C@H](C)Oc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1OC 409305080 MSGFJCCBMYTNMH-INIZCTEOSA-N 497.979 4.929 30 40 JJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Cl)cc([N+](=O)[O-])c1O 1531142597 FPDKWURZERSLPK-AFPJDJCSSA-N 479.718 4.606 30 40 JJEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(COc4ccccc4)nc3c1[C@H]2c1ccccc1 2408839 ARCHQLMVWUGIEC-QFIPXVFZSA-N 452.514 4.871 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(C(C)C)cc1 9174090 DPFUMNWCDLQLON-DHJMZRGKSA-N 488.632 4.920 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc3ccccc23)c(OC)c1 9446443 YWOAQTJLOSTIQA-WGDIFIGCSA-N 452.514 4.864 30 40 JJEB Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 9459357 ZMSWGDXEYCGGEY-KKMKTNMSSA-N 460.950 4.694 30 40 JJEB O=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2cc(OS(=O)(=O)c3ccccc3)ccc21 9531784 QPMQKFQKGSCGOT-FBHDLOMBSA-N 470.886 4.590 30 40 JJEB C=CCn1c(SCC(=O)N[C@H](Cc2ccccc2)c2ccccc2)nc2ccccc2c1=O 9873597 BTGIBXIBMXVEHB-XMMPIXPASA-N 455.583 4.775 30 40 JJEB N#Cc1c(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)sc2c1CCCC2 12137373 HHHUIFOAHWTTMU-UHFFFAOYSA-N 469.632 4.658 30 40 JJEB Cc1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 13142565 QGMUJAJUHIUGKH-KKJJZKEWSA-N 459.553 4.599 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC 20146442 RWPXFNWGXPUSNN-CJAUYULYSA-N 481.976 4.900 30 40 JJEB C/C(=N/NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccc(C2CCCCC2)cc1 34871438 QNKCEBXPMYSZNA-UQQQWYQISA-N 458.653 4.695 30 40 JJEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(C(=O)O)cc2)cc1 44859228 LMCPKZWBBQEFTD-QHCPKHFHSA-N 470.529 4.800 30 40 JJEB CCOC(=O)c1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)cc1 408872151 AAEOZGOMANSBBE-RPPGKUMJSA-N 488.327 4.769 30 40 JJEB C#CCOc1cc(Br)c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC 409216164 IGUCTYGJZWPXCI-HFYOLELGSA-N 451.386 4.559 30 40 JJEB C#CCn1c(C)c(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 409222996 FVDBVPYQJSWOTQ-UMZBCJRBSA-N 469.544 4.809 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 409343201 HTCJBYDRWNXADQ-UHFFFAOYSA-N 484.737 4.979 30 40 JJEB C=CCOc1cc(N(C)C)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531149769 DAPPBTQTGAETJK-YSMPRRRNSA-N 483.410 4.970 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(O)cc2)cc1OC 870771 VXVWJSQVMDSRPG-BCHFMIIMSA-N 477.557 4.723 30 40 JJEB CCCCCCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12 2193306 OTMCFISVELQQOQ-UHFFFAOYSA-N 459.550 4.644 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1OCC 6578037 FCEDCZKIGCHWOT-XMMPIXPASA-N 454.482 4.901 30 40 JJEB CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 9009345 KFZAWYGJSXAKCC-JOCHJYFZSA-N 484.559 4.710 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccccc1F 9274257 JJSNBVCOBSGBNM-AYWGPLOBSA-N 480.536 4.734 30 40 JJEB N#Cc1c(SCC(=O)c2cc3ccccc3oc2=O)nc2c(c1-c1ccc(O)cc1)CCC2 9524057 VJGLELBTFIREEA-UHFFFAOYSA-N 454.507 4.896 30 40 JJEB O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2cccs2)C1=O)Nc1ccc(C(=O)O)cc1 9851026 WNZQMZJMWDFTFV-YXKKDJNZSA-N 483.546 4.746 30 40 JJEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)C(C)(C)C)ccc1Cl 12700738 ODDMDLPBILUCRO-UHFFFAOYSA-N 467.946 4.632 30 40 JJEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(C)cc2)c([N+](=O)[O-])c1 13882288 RMQLOZWPORAHMC-DEOSSOPVSA-N 462.502 4.623 30 40 JJEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1c(F)cccc1F 15912957 DJOJEUGSIGIKNZ-ZMOGYAJESA-N 476.461 4.519 30 40 JJEB CN1CCc2nc(SCC(=O)Nc3nc4ccccc4s3)c(C#N)c(-c3ccccc3)c2C1 20813975 IRJLLTVOXRQAHR-UHFFFAOYSA-N 471.611 4.949 30 40 JJEB CC(C)(C)OC(=O)N1CCC[C@H](CSc2nc3ccccc3c(=O)n2-c2ccc(C#N)cc2)C1 32936570 ZRJWMBJGEHJGMQ-IBGZPJMESA-N 476.602 4.997 30 40 JJEB CC(=O)N(c1nc(/C=C/C(=O)c2ccc(N3CCOCC3)c(F)c2)cs1)c1ccccc1F 40161441 HUUYIZJZSLYWSX-VQHVLOKHSA-N 469.513 4.839 30 40 JJEB CCCCOC(=O)c1cc(NC(=O)CSc2nc(C)cc(COC)c2C#N)ccc1Cl 98087040 GAWBQAHPBZOMIX-UHFFFAOYSA-N 461.971 4.749 30 40 JJEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)C34C[C@H]5C[C@@H](CC(Br)(C5)C3)C4)c2C#N)C1 102234578 APPXJKRWIBFICA-PDARJGMOSA-N 491.451 4.960 30 40 JJEB Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(F)cc3)cc2)c1 102715490 FDMVKZRIJKTVHE-CJJGVWJISA-N 488.559 4.696 30 40 JJEB CC(=O)O/N=C(/C)[C@H]1[C@H](C[N+](=O)[O-])C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118913397 YLMHXCVWMFRELH-SPVDFZSOSA-N 474.598 4.939 30 40 JJEB CCOc1cc(/C=C2\Sc3ccccc3C2=O)cc(I)c1OCC(=O)OC 409312574 MHOPUGMPVCKPOJ-YVLHZVERSA-N 496.322 4.571 30 40 JJEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 409366485 SRDCSQCKMXIZQE-UHFFFAOYSA-N 491.386 4.696 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1 1531292670 ZNVHQZUUHBCHQF-DHRITJCHSA-N 480.318 4.952 30 40 JJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(Br)c1 2453594 PAXPHQYUQYQASE-UHFFFAOYSA-N 459.369 4.536 30 40 JJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(Br)cc2)cc1 6406259 UAHDZDAWDJHHNZ-ICSRJNTNSA-N 456.336 4.515 30 40 JJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4c(OC)cccc4OC)ccc3C2=O)cc1OC 8917942 QDSJXIKOCIBRME-QRVIBDJDSA-N 462.454 4.556 30 40 JJEB biogenic COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 9235306 HAQHJCZGZIJMGK-HXUWFJFHSA-N 468.506 4.699 30 40 JJEB C[C@H]1CCC[C@H](N2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@@H]1C 9331168 GUUJHPDRNDMCKM-WBVLODKDSA-N 466.500 4.621 30 40 JJEB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)c1C#N 9390691 PGTYMJZLUXTEKB-ZZXKWVIFSA-N 453.501 4.869 30 40 JJEB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)[C@H](C#N)c4nc(C)cs4)n3C)cc2C1 9515966 UBKBHERMBFXTLB-ZFWWWQNUSA-N 457.650 4.792 30 40 JJEB Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 9670737 AITKRHRYYHHFLE-CQSZACIVSA-N 479.558 4.724 30 40 JJEB COc1cc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)ccc1OC(C)C 11329800 RLFXGRVCGJRWJF-UHFFFAOYSA-N 461.518 4.557 30 40 JJEB COc1ccc(N2COc3ccc4c(c3C2)O/C(=C\c2cccc(OC)c2OC)C4=O)c(OC)c1 13726125 OWGDMGSNIJKGDQ-MSXFZWOLSA-N 475.497 4.694 30 40 JJEB CCOc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)C[C@H](C)O3)=C(O)C(=O)N1Cc1ccncc1 16750457 ZQVZJQMGRNZHRN-SSOJOUAXSA-N 470.525 4.582 30 40 JJEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(/C)c2ccccc2Cl)c([N+](=O)[O-])c1 33785291 IZVJAHBFTNUTCB-UCQKPKSFSA-N 474.926 4.894 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 35147517 DMNYOWARJSNKMW-RUZDIDTESA-N 497.507 4.906 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccc(O)cc2)cc1 35165344 GDTWYSROFDCAMQ-SANMLTNESA-N 498.535 4.712 30 40 JJEB CCCCCN(CC)c1ccc(/C=c2/sc(=C(C#N)C#N)nc2-c2ccc(O)cc2)c(C)c1 35196363 ODOVIFZZYIBTGS-PCLIKHOPSA-N 456.615 4.867 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 37223931 NDZHXORLOUSARU-ZTCOLXNVSA-N 477.532 4.540 30 40 JJEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1Br 100510723 WDRFAFYKLMVJBJ-HAVVHWLPSA-N 485.323 4.671 30 40 JJEB COc1ccc(C[C@H]2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)C(C(=O)c3ccccc3)=C2C)cc1 101236958 JPISQZYQKVUXRL-FQRUVTKNSA-N 497.469 4.960 30 40 JJEB O=C(COC(=O)C[C@](O)(c1ccco1)C(F)(F)F)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 102859415 XFWVHLOXZDOBIE-HNNXBMFYSA-N 493.278 4.639 30 40 JJEB COC(=O)Cn1cc(/C=C2\SC(=Nc3ccc(Br)cc3C)NC2=O)c2ccccc21 408778395 FNFGXCWKRBAPQD-GRSHGNNSSA-N 484.375 4.777 30 40 JJEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OS(=O)(=O)c1ccccc1 409079613 LFDXWEVMRMMTPB-UYRXBGFRSA-N 483.929 4.851 30 40 JJEB COC(=O)[C@H](C)n1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409295817 GELLHTVTQUJNGY-HNNXBMFYSA-N 495.377 4.853 30 40 JJEB C#CCOc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC 409310797 WMWYMGQUWPZBFU-INIZCTEOSA-N 482.378 4.965 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409353154 HMFLKIMBZCWYTQ-AWEZNQCLSA-N 490.416 4.993 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409358795 LHSSDVOLXVLUQB-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(=O)O 661600 OUMGAEJEFZOBCZ-UHFFFAOYSA-N 487.980 4.785 30 40 JJEB COc1ccccc1/N=C1\S/C(=C2\C(=O)Nc3ccccc32)C(=O)N1c1ccccc1OC 1750656 NRIQHJKRHFEMJW-IJODWYDQSA-N 457.511 4.835 30 40 JJEB O=C(O)C[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F)c1ccccc1 4074229 ANNOGLSZVUBRTH-NTKDMRAZSA-N 459.473 4.663 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1 8817654 ZTRRPSXDFOTZGC-QFIPXVFZSA-N 456.970 4.659 30 40 JJEB COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccccc2Cl)c([N+](=O)[O-])c1 9097229 HJUQYUKMGURXNU-LPYMAVHISA-N 460.899 4.504 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(OC(C)C)cc1 9186534 NYEHYSAEWPIHNN-NXLSWJSLSA-N 450.579 4.627 30 40 JJEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Oc2cccc([N+](=O)[O-])c2)ccc1Cl 13164576 SZVCITKOYUADTL-UHFFFAOYSA-N 490.896 4.988 30 40 JJEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)c(Br)cc1O 13943753 WZKCSAMILSTZEN-CRUFNBOHSA-N 477.380 4.804 30 40 JJEB N#Cc1c(O)nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc1-c1ccc(Cl)cc1 15859803 JITGXCDZUXXIHT-UHFFFAOYSA-N 481.990 4.917 30 40 JJEB O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N1CCCS/C1=N\c1ccccc1 16043829 ARQGLROIAWJEOH-RQZHXJHFSA-N 491.638 4.700 30 40 JJEB O=C(/C=C\c1ccccc1)CC1=N[C@@H]2NN(c3ccccc3)C(=O)C2=C1CC(=O)/C=C\c1ccccc1 17142972 UHSXOCZMZZRUJK-NLHPSGQNSA-N 487.559 4.960 30 40 JJEB Cc1cc(C)nc(N/C(=N/C(=O)c2ccc(Cl)cc2)NCCc2c[nH]c3ccc(F)cc23)n1 18063780 AWNYWIGNUTZUCI-UHFFFAOYSA-N 464.932 4.808 30 40 JJEB O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 101315832 JUWOWYSUFUQSMM-XWGOGYMWSA-N 461.436 4.565 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)cc1 102520595 KTPRJOLRYDOCAS-AYWGPLOBSA-N 479.964 4.837 30 40 JJEB C=CCc1cc(/C=C2\SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc(OC)c1O 409218279 ZWPZDWBFLDZYHD-JMIUGGIZSA-N 484.643 4.578 30 40 JJEB COC(=O)COc1ccc(Br)cc1/C=C1/SC(=Nc2cccc(Cl)c2C)NC1=O 409246529 CJCKKRNKFYWOAO-RQZCQDPDSA-N 495.782 4.854 30 40 JJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OC(C)C 409276414 QTEXVCYIUOIKDG-UHFFFAOYSA-N 479.718 4.698 30 40 JJEB CCOc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] 409281064 LRWQYSXBOMHXDC-UHFFFAOYSA-N 473.327 4.646 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OC(C)=O 409327429 TWCJLQSTXLTDFI-CQSZACIVSA-N 485.382 4.546 30 40 JJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(C)c1OC 409335810 YMXGFECDDZWXOY-CYBMUJFWSA-N 458.356 4.880 30 40 JJEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 409357671 BZPHORUGVJDTLU-UHFFFAOYSA-N 493.702 4.647 30 40 JJEB COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc(Cl)c([N+](=O)[O-])c3)C[C@H]1C)C2=O 888088997 BMPJKHIEEMKULN-ZQJOYCHOSA-N 493.299 4.838 30 40 JJEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OC(C)C 2756993 GVAPFSQXDBHLFR-UHFFFAOYSA-N 462.283 4.940 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OCC)c1 2772022 WTSQUMRNGPNCGH-IQGLISFBSA-N 497.613 4.794 30 40 JJEB COc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br 8916861 HSXVGQOPPKDKKX-CIAFOILYSA-N 454.162 4.807 30 40 JJEB N#Cc1ccccc1COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1Br 9311357 HQYTYWUXZKOYAH-BHGWPJFGSA-N 452.268 4.649 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC 9353575 RCVFIMLNNJPFHD-LJQANCHMSA-N 480.473 4.829 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1C12CC3CC(CC(C3)C1)C2 14945348 YDQKGEHTVAWVAA-UHFFFAOYSA-N 468.623 4.680 30 40 JJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 101294206 BREPUYJROJMVCA-CBLITQMPSA-N 474.538 4.658 30 40 JJEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(Cl)cc2)cc1 102623408 WWOFNHNVSKQPRB-HOGKFDNTSA-N 491.887 4.833 30 40 JJEB CCCCCCCCNC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@H]12 231400087 SXPWDRWOCRTUDU-YWCCWUOUSA-N 465.631 4.708 30 40 JJEB Fc1ccc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)c(F)c1 408602919 PAALYBWJNJLPMN-JVWAILMASA-N 467.524 4.836 30 40 JJEB COC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N\c4ccc(C(=O)O)cc4)N(C)C3=O)o2)c1 409061285 CMTKHEJMUZJAEY-CFPRZNBBSA-N 462.483 4.665 30 40 JJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 409090576 RIRVVKWKGZKPBT-WYMPLXKRSA-N 471.857 4.975 30 40 JJEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(OCc2ccccc2C#N)c(Cl)c1 409131783 YWUGSWBUYLWCAB-FQEVSTJZSA-N 499.350 4.908 30 40 JJEB C#CCOc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409300681 YCXYXQBFRPHGIU-UHFFFAOYSA-N 464.437 4.612 30 40 JJEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)C2=O)s1 409333869 DVIMGQWTBVFFNZ-TXCNGVLFSA-N 456.505 4.695 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409359573 PAPBGKHONWHZLS-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OC 3656045 RRDVEURRSGNNTH-SANMLTNESA-N 497.503 4.841 30 40 JJEB COCCCN1C(=O)/C(=C/c2cccn2-c2cccc(C(=O)O)c2)S/C1=N\c1ccccc1 8986304 PDOSZBDDSJXZRV-AUERHCTOSA-N 461.543 4.816 30 40 JJEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1)c1ccc(OCc2ccccc2)cc1 9282405 MBEZIYDZOSVRDP-SANMLTNESA-N 477.520 4.834 30 40 JJEB CCOc1cc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc(OCC)c1OCC 12546888 NKHOTSVVKSIVTI-LFVJCYFKSA-N 467.562 4.920 30 40 JJEB COc1ccc(-c2csc(C3=C(N)N(Cc4ccc(Cl)cc4Cl)CC3=O)n2)cc1OC 13718986 NMEVBDDWDNFYEY-UHFFFAOYSA-N 476.385 4.846 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccc(F)cc2)cc1 22564939 BPYZMIGGVFXQGX-JLTOFOAXSA-N 458.415 4.860 30 40 JJEB N#CCn1c(CN2CCN(Cc3ccc(Cl)s3)CC2)nc2scc(-c3ccccc3)c2c1=O 22780144 FUESGQPBCUMFSF-UHFFFAOYSA-N 496.061 4.681 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(Br)c2)cc1F 26459027 WGIAZHLAACMNBQ-FQEVSTJZSA-N 486.293 4.968 30 40 JJEB C=CCN1c2ccc(C(=O)Nc3ccc(OC)c(Cl)c3)cc2-c2ccccc2S1(=O)=O 33271924 ZREJJFFCISCJIG-UHFFFAOYSA-N 454.935 4.963 30 40 JJEB C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccc(O)cc1 98053693 YSGNAJIEBJBDJY-LPYMAVHISA-N 460.899 4.591 30 40 JJEB CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C\c2cc(OC)c(O)c(OC)c2)C1=O 101647585 RYTYCYJUNBVKME-YVLHZVERSA-N 461.923 4.606 30 40 JJEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(C(=O)OC)cc3)sc2c1 102705062 LKWDXYLNLOIZKX-JBCNATCCSA-N 488.521 4.865 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC)cc3)[C@@H]2c2cccs2)nc1C 102929655 FNUROPJWKVNGCJ-GHNGSUTGSA-N 498.582 4.715 30 40 JJEB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)ccc1OCC#N 106732634 VTJOMMMYQWDRIY-UNOMPAQXSA-N 473.348 4.987 30 40 JJEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(I)c1OCC 408595400 WOWHBZRRHJHECA-RGVLZGJSSA-N 470.263 4.548 30 40 JJEB C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccc(F)cc3)cc2Br)C1=O 409043153 QBBGQNQNSSTFFA-VXLYETTFSA-N 476.323 4.845 30 40 JJEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCC(=O)N1CCOCC1 409158109 SCEYWFAIPIHLPP-ZNUIVASASA-N 495.645 4.768 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc([N+](=O)[O-])ccc3OCC#N)cc12 409286124 VTBQQROWDJDZHB-UHFFFAOYSA-N 495.451 4.511 30 40 JJEB C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1O 409298889 PXXIUHDLLOJTOU-UHFFFAOYSA-N 456.340 4.607 30 40 JJEB COc1cc([C@@H]2C(C(=O)Nc3c(F)cccc3F)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 689599 BKMFBCLGQKLDSM-JOCHJYFZSA-N 484.499 4.597 30 40 JJEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)S2)cc1 2174427 YTMQMZVFGTYLGN-MTJSOVHGSA-N 475.526 4.691 30 40 JJEB O=C1CCCC2=C1[C@H](c1cccc(O)c1)c1c(O)nc(SCc3ccc([N+](=O)[O-])cc3)nc1N2 2719229 XGLNSAMAZDXEPS-IBGZPJMESA-N 476.514 4.653 30 40 JJEB N#Cc1c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)sc2c1CCCC2 6474638 JCZBIEMKBFTPAL-UHFFFAOYSA-N 472.599 4.872 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)n(Cc2cccs2)c1C 8860857 RVWGFQFWSFVOOB-QFIPXVFZSA-N 476.602 4.633 30 40 JJEB Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(C(C)C)cc1 9043571 OKGRJXHJEGRRGZ-DEOSSOPVSA-N 474.605 4.605 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 9271387 XJQORTPDGDWJDG-DEOSSOPVSA-N 464.606 4.831 30 40 JJEB Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)o1 9789179 HSARBOVMJJGSIB-UHFFFAOYSA-N 451.483 4.787 30 40 JJEB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 12140079 QYPWRLYHWGQNEH-UHFFFAOYSA-N 459.637 4.952 30 40 JJEB Cc1cc(/C=N\Nc2ccc(I)cc2)c(C)n1-c1ccc(C(=O)O)cc1 12364017 TVFOYIOAJUSUBW-UUYOSTAYSA-N 459.287 4.843 30 40 JJEB CCOCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc(OC(F)F)cc1 12623794 RPDOEXPXJBYYKR-OLVWKKFLSA-N 495.523 4.814 30 40 JJEB N#Cc1c(N)nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C#N)c1-c1cccs1 33621349 WEYBJKZLXIKESP-UHFFFAOYSA-N 475.477 4.765 30 40 JJEB CCCCN(CCCC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N/O 100012443 KQSSMGMZSNSHHR-XTQSDGFTSA-N 485.453 4.661 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1OC 102864559 LOFAGOLZFJZIQF-NHFXJNLRSA-N 468.506 4.543 30 40 JJEB O=C1/C(=N\c2ccc(F)c(Cl)c2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 103681529 ILPLYSRNTUCMGZ-GNVQSUKOSA-N 462.956 4.722 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1cc2cccc(OC)c2o1 107704381 CBJAOCVWHJKHTK-UHFFFAOYSA-N 464.547 4.934 30 40 JJEB C#CCOC(=O)c1cc(I)c(OCc2cccc3ccccc23)c(OC)c1 226325046 WABNEPXYXIQVDM-UHFFFAOYSA-N 472.278 4.822 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1Cl 409049131 UXLRDXSFIGDBCD-VGOFMYFVSA-N 463.704 4.634 30 40 JJEB Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc23)c1 1889825 WYFQNGNTLJBTBA-CCVNUDIWSA-N 450.502 4.624 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccccc1 2453802 VZDLOAOQETYAOZ-UHFFFAOYSA-N 465.323 4.903 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1C 2480570 OYOQIHGOVXZQQR-VWLOTQADSA-N 470.525 4.742 30 40 JJEB COc1cc(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1OC(C)C 4092429 BGGMNUIRMGEYPK-OQNHBUHUSA-N 467.591 4.553 30 40 JJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 9436486 SFWGUKDYFLPPPV-WAIKUNEKSA-N 477.948 4.529 30 40 JJEB COc1cc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)ccc1OCc1ccccc1Cl 9499758 PBGINNKDSKUFSX-LDADJPATSA-N 454.931 4.981 30 40 JJEB Cc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C2CCCC2)cc1 12797690 KDMJMCLRCHVXRT-ZLWNKQBNSA-N 451.548 4.596 30 40 JJEB COC(=O)C(C(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccccc1)=C1Nc2ccccc2N1 13116078 XJSJSYGYYZYDNZ-UHFFFAOYSA-N 497.580 4.826 30 40 JJEB C=CCN(Cc1cccs1)S(=O)(=O)c1cc(Br)ccc1Br 14098356 ZVIHJGCLXZLWEW-UHFFFAOYSA-N 451.205 4.650 30 40 JJEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12)C31CC1 100531089 JNSKLVUFVXHNGV-LDPMFYRWSA-N 455.945 4.874 30 40 JJEB O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069937 OHPSVSXAAPIODG-NHFXJNLRSA-N 478.298 4.774 30 40 JJEB O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccncc2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1 102895745 MFDIIUPDPFRGOW-CJJGVWJISA-N 477.520 4.678 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)nc1C 102925026 PFZQWOKLEXDGHQ-LFVOPCPISA-N 480.517 4.702 30 40 JJEB C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1OCC 408565599 CMHNPDSYFQUDBS-NRFANRHFSA-N 472.954 4.750 30 40 JJEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(I)c1OC(C)C 408592660 NHEAEZCLMYIOBB-SRZZPIQSSA-N 484.290 4.936 30 40 JJEB COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)ccc1OCc1ccc(Br)cc1 409141344 JKRKLAKGPDHUFL-BMBGAENBSA-N 495.373 4.568 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(O)c(OC)c2)cc1 1413516 BKLWLDLCKXMOIV-SANMLTNESA-N 498.535 4.712 30 40 JJEB CC(C)[C@@H](C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccc(Cl)cc1 2626742 ZMISSOZNSYZYET-JOCHJYFZSA-N 462.015 4.969 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(Cl)cc1 2758754 QUAJNIPFRKGSPX-IQGLISFBSA-N 481.976 4.900 30 40 JJEB C=CCOc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC 13567240 GZXDBKBDIWBKJJ-CPJLOUKISA-N 459.546 4.508 30 40 JJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1C1=CC=C(C(C)(C)C)CC1 16750481 OHJBDEMSERZSQD-VWLOTQADSA-N 494.632 4.698 30 40 JJEB C=CCN(Cc1cccs1)C(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 21903599 LJVXYXIPTJXMMC-UHFFFAOYSA-N 460.665 4.597 30 40 JJEB Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC(=O)[C@@H]43)C2)cc1 25541879 IBHFZMCPHMBFDW-QOZNOAMVSA-N 458.620 4.860 30 40 JJEB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)o1 33389189 VPDBSUZTPWORCH-UHFFFAOYSA-N 454.577 4.808 30 40 JJEB C#CCn1cnc(-c2ccccc2)c1NC(=O)c1cc(C(=O)OC(C)(C)C)n(-c2ccccc2)n1 72254859 NHGPEFRRRZMBDI-UHFFFAOYSA-N 467.529 4.577 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 102864091 KGHHTTBHMGAFEQ-SBXHHDGASA-N 450.579 4.582 30 40 JJEB C=CCn1c(C)c([C@@H]([C@@H]2C(=O)CC(C)(C)C[C@@H]2O)[C@H]2C(=O)CC(C)(C)C[C@H]2O)c2ccccc21 408809818 JNBZVPSFXFTQOV-BDBVDJRXSA-N 465.634 4.952 30 40 JJEB CCOC(=O)COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1OC 409079391 BAKJNSLKYWSUGD-MUXKCCDJSA-N 496.585 4.851 30 40 JJEB CCOc1cc(C=Nn2c(CC)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(C)cc1 409137194 UNFZJINHGYAUCZ-UHFFFAOYSA-N 455.514 4.767 30 40 JJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OC 409324079 RZLVHTMWPFLZQP-UHFFFAOYSA-N 493.745 4.954 30 40 JJEB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C#N)o2)C1=O 409354446 FMBOFWZZUGAFQM-CIAFOILYSA-N 459.483 4.502 30 40 JJEB N#CCOc1ccc(/C=C2\SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1 409372229 POXGSMDHUJHWDA-SXGWCWSVSA-N 479.370 4.834 30 40 JJEB C=CCc1cc(/C=N/NC(=S)NCC)cc(OC)c1OCc1ccc(Br)cc1 409373426 SERLROGMJIYSQA-ZMOGYAJESA-N 462.413 4.583 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1coc2ccccc2c1=O 717512 BSWUDWZNHPCJCI-IQMFZBJNSA-N 461.539 4.779 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccc(OC)cc1 2450504 KOTYQGTUQHSZQG-UHFFFAOYSA-N 458.971 4.841 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1C 2480574 OYOQIHGOVXZQQR-RUZDIDTESA-N 470.525 4.742 30 40 JJEB C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2scc(-c3ccco3)c2c1=O 2622400 WOGSRFUQJPMMRU-UHFFFAOYSA-N 471.991 4.966 30 40 JJEB O=C(C[C@@H]1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 8385357 WEFOATLRLWBEQU-HNNXBMFYSA-N 460.909 4.985 30 40 JJEB C=CCN1C(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1 8426715 KBOYKZQNMPBROF-FQEVSTJZSA-N 457.983 4.646 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(CC)cc2)cc1C 8742454 XPGPNOVVTMYLJC-XMMPIXPASA-N 451.563 4.961 30 40 JJEB COc1ccc2c(CCNC(/N=C(\O)Cc3ccccc3)=N/c3nc(C)cc(C)n3)c[nH]c2c1 8758385 DJVCDNOCLPFONO-UHFFFAOYSA-N 456.550 4.602 30 40 JJEB Cc1cccc(N2CCN(c3nc4ccccc4nc3[C@H](C#N)C(=O)NC3CCCCC3)CC2)c1C 9075890 MICXSTBCQNYEHS-QHCPKHFHSA-N 482.632 4.629 30 40 JJEB COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccccc2)cc1OC 9319452 NYUVVGHBDNQQOX-QFIPXVFZSA-N 482.540 4.976 30 40 JJEB O=C(/N=C1\c2ccccc2CN1c1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccnc1Cl 12654104 IMXSXIGNFRINLI-ZZIIXHQDSA-N 495.004 4.517 30 40 JJEB COc1ccccc1/C=C1\Oc2c(ccc3c2CN(Cc2cc(OC)c(OC)c(OC)c2)CO3)C1=O 13693174 FAZAWICEIDGTGL-QRVIBDJDSA-N 489.524 4.689 30 40 JJEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2Cc2ccccc2)cc1 17971916 WATSFUIBUKMNJF-WNMDNWPKSA-N 475.570 4.864 30 40 JJEB Cc1cc(C)nc(N/C(=N\C(=O)c2ccccc2C)NCCc2c[nH]c3ccc(Cl)cc23)n1 18175863 NJKBNGKUTKHAFT-UHFFFAOYSA-N 460.969 4.977 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(CC)CC)cc1OC 20263871 KQIPNCSVKSZNJJ-QHCPKHFHSA-N 486.634 4.856 30 40 JJEB O=C(C1=CN(c2ccc(I)cc2)c2ccccc2S1(=O)=O)c1ccccc1 32984135 FOGIVZVXEVNJSH-UHFFFAOYSA-N 487.318 4.941 30 40 JJEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)C1=O 58882326 OXQNYQMINJOFQU-XGDNCFSYSA-N 496.563 4.820 30 40 JJEB Cc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(CO/N=C\c4ccccc4)nc3c12 59727920 KXQPGQJMEQRZSP-ZRGSRPPYSA-N 453.531 4.845 30 40 JJEB CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3S[C@@H](C)CC#N)nnc12 95953354 LFSWULBAAQZGOQ-INIZCTEOSA-N 492.630 4.579 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 102489779 AIBIWYFYTWGEFH-AYWGPLOBSA-N 474.469 4.628 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1Cl 102930676 CORYHCMSNHTIIU-MRJHHRETSA-N 477.388 4.766 30 40 JJEB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCc1ccccc1C#N 205763548 WZMJHOOYNHJSDC-WSDLNYQXSA-N 480.542 4.524 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 239125124 JYERSMPVHFFJDZ-HQKDKDJQSA-N 455.945 4.730 30 40 JJEB CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(I)c1O 408758423 JSDIMSYBTCZUTJ-BOPFTXTBSA-N 494.354 4.850 30 40 JJEB O=C1CCCC2=C1C(c1cc(Br)cc(Br)c1O)C1=C(CCCC1=O)N2 409030938 FTXVETIQJILXHN-UHFFFAOYSA-N 467.157 4.618 30 40 JJEB COc1cc(N2CCCCC2)ccc1/C=C1\SC(=Nc2ccc(N3CCOCC3)cc2)N(C)C1=O 409229751 UPHBZILPWABOAP-SBEYKLCGSA-N 492.645 4.756 30 40 JJEB CC[C@@H](C)c1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1 409386304 MKRJNMKVLGBNIV-SCELWYEFSA-N 459.384 4.951 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nc2scc(-c3ccc(C)o3)c2c1=O 719601 HYUIECOTPSSUCH-UHFFFAOYSA-N 467.572 4.952 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(O)cc2)cc1OC 870735 AEEOZNGYJGDXJS-HRFSGMKKSA-N 491.584 4.970 30 40 JJEB COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)nc1C 1481292 PFXYZAVTEYLFSI-SFHVURJKSA-N 482.945 4.983 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1OC 4765662 MSFXWHOCPARKPN-OAEOJWKDSA-N 481.589 4.574 30 40 JJEB Cc1c(C#N)c(NC(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)n(C[C@@H]2CCCO2)c1C 8945607 VKHIJXHAUHUXST-UXHICEINSA-N 477.634 4.583 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OCC)cc3)[C@@H]2c2ccccc2)nc1C 8987189 IMVGENBYPWFOGL-FQEVSTJZSA-N 492.553 4.810 30 40 JJEB COC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1 9086523 IYIMWXPIALJBBD-QNVWVOQGSA-N 464.521 4.629 30 40 JJEB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)Nc1sccc1C#N 9206420 MSCDXHBUESGVQQ-CQSZACIVSA-N 475.555 4.715 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(OC)c1 20149784 NHESSMQDTBHMDN-XMMPIXPASA-N 462.546 4.752 30 40 JJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20229689 WDDBEAGFCBSGHC-RUZDIDTESA-N 462.590 4.870 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20263517 RDSAQELILWRDBF-DEOSSOPVSA-N 468.569 4.925 30 40 JJEB C=CCn1c(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1 23043102 IRTMJWHDQSCVCY-JPYJTQIMSA-N 492.626 4.564 30 40 JJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2cccc(O)c2)cc1OC 35147306 SFNBMWDGPAYZQB-OTQLOIIPSA-N 485.536 4.630 30 40 JJEB O=C(COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1)Nc1ccccc1F 35225269 HRPVRELCVHPPGQ-UHFFFAOYSA-N 460.505 4.544 30 40 JJEB C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21 96114824 KLNTXPZBUGKKNI-KRWDZBQOSA-N 486.476 4.973 30 40 JJEB biogenic CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(Cl)cc1 102524844 VEKMSDZCCLFOSK-GOBYDPEUSA-N 483.008 4.817 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(Cl)cc1 102703226 AXZOPSMOVRBYEH-HOGKFDNTSA-N 457.954 4.751 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1OC 102862152 ZNLCJCZCLXFBBP-XVTRYDTASA-N 485.536 4.649 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCC 408777637 DUEQZYMDALRAGL-WOJGMQOQSA-N 454.910 4.587 30 40 JJEB CCOC(=O)COc1cc(Br)c(/C=N\Nc2ccc(C(F)(F)F)cc2)cc1OC 408933087 HIUJVPWFRVAAJZ-VROXFSQNSA-N 475.261 4.864 30 40 JJEB C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Br 408982362 GPTFGKCWGJSCTD-YBEGLDIGSA-N 489.753 4.896 30 40 JJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)cc1OC 604405855 SJSWWJJETLTANQ-SSVUZXLWSA-N 496.471 4.867 30 40 JJEB biogenic C[C@H](NC(=O)Nc1ccc(Oc2cccc(C#N)c2)nc1)c1cc(F)ccc1N1CCN(C)CC1 608793924 BPCFBFBMBNIEGQ-SFHVURJKSA-N 474.540 4.519 30 40 JJEB COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)Nc3cc(C)ccc3C)c3nc4ccccc4nc32)cc1 2394838 XIJQSPSLWWWVLV-FJEPWZHXSA-N 492.539 4.705 30 40 JJEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 6074043 IMNFLFPNACHJLM-DNVJHFABSA-N 487.350 4.756 30 40 JJEB C#CCOc1ccc(/C=C2\SC(Nc3ccc(OCC)cc3)=C(C(=O)OCC)C2=O)cc1OC 8438408 IODSEAMGMBLNMQ-JWGURIENSA-N 479.554 4.650 30 40 JJEB CC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n2c(nc3ccccc32)N1 8815667 JOISKFSGSFWDGN-AREMUKBSSA-N 495.539 4.953 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9333750 KCWHPLFUBKOQMI-HXUWFJFHSA-N 479.514 4.850 30 40 JJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccnc1 9507370 HIGUGKIZLICXFD-VWLOTQADSA-N 472.541 4.584 30 40 JJEB C=CCN(C(=O)CSc1ccc(C)cc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 12681594 BIIZYLHOTORQHN-UHFFFAOYSA-N 458.630 4.833 30 40 JJEB COc1ccc(N2C(=O)/C(=C\Nc3cc(Cl)ccc3C#N)c3ccccc3C2=O)cc1OC 15212924 DHRXFUILHVYSHN-ZHZULCJRSA-N 459.889 4.869 30 40 JJEB COc1ccc([C@H](C#N)N2CCN(C(=O)c3cc(-c4cccs4)nc4ccccc34)CC2)cc1 16046754 MMGUGWACGIWDDG-VWLOTQADSA-N 468.582 4.995 30 40 JJEB C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2ccccc2[N+](=O)[O-])o1 19707411 APSYTTWEJFWILG-UHFFFAOYSA-N 464.474 4.548 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2F)cc1C 24081045 MSWLXBFZLPHYJJ-DEOSSOPVSA-N 468.569 4.843 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccc(O)c2)cc1OC 96901804 MYUQNEQYJJJKPW-AFMDSPMNSA-N 477.557 4.723 30 40 JJEB COCCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)S/C1=N/c1ccccc1 100477258 FIRLYGZPJATCRK-LTUYXDACSA-N 481.618 4.945 30 40 JJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)cc1 102520603 KTPRJOLRYDOCAS-ZHHPLPSFSA-N 479.964 4.837 30 40 JJEB CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCOC)c1 102882920 BKCHLSYGGQTVRH-CRJQIMHWSA-N 479.573 4.647 30 40 JJEB CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 137580658 GZDYJSCEGYKXBI-OCCRYCDCSA-N 479.495 4.660 30 40 JJEB CN=c1nc(N/N=C/c2cc(Cl)cc(Cl)c2OCc2ccccc2)[nH]c(=Nc2ccccc2)[nH]1 408735853 XLGZDUBOPCUAQO-CCVNUDIWSA-N 494.386 4.833 30 40 JJEB CN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=Nc1ccc(Cl)cc1 408961111 ADLMWFQDIUSRSX-KTVYXKAUSA-N 470.719 4.884 30 40 JJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1 409092142 VPADFVAXHGSMIB-XTLZQHLBSA-N 467.352 4.959 30 40 JJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc(OC)c1O 409199418 CNNGHPYHPSZONI-GRSHGNNSSA-N 472.950 4.766 30 40 JJEB CC(=O)n1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409281048 KETASKMPXZJCQY-UHFFFAOYSA-N 451.324 4.779 30 40 JJEB COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1 409289717 HTFHBHMPHTWNAO-QGZVFWFLSA-N 497.507 4.641 30 40 JJEB COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1O[C@H](C)C(=O)O 409292653 FKXCQUJZEJUOGA-MRXNPFEDSA-N 483.480 4.552 30 40 JJEB COc1ccc([C@@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)cc1 2240229 BZMRVPKEYHATHJ-HSZRJFAPSA-N 453.521 4.760 30 40 JJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5O)nc4c32)cc1OC 2426493 MVPPQTLXVIGNDH-JOCHJYFZSA-N 498.539 4.682 30 40 JJEB Cc1cccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCc4ccccc4)cnc32)c1 2429435 OOIYBQOEONGJET-OCSSWDANSA-N 458.525 4.728 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1 2449051 WRVUEKSLCOJSGF-LJQANCHMSA-N 465.918 4.921 30 40 JJEB C#CCSc1nc2ccccc2n1C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 6013660 QVKLJKWKJKIAKD-UHFFFAOYSA-N 453.523 4.631 30 40 JJEB COc1cc2cc(CN(CCc3ccccc3C)/C(S)=N/CCCN(C)C)c(O)nc2cc1OC 8829242 NKNGHIDBUPFURV-UHFFFAOYSA-N 496.677 4.548 30 40 JJEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOCC)cc1OCC 8869575 QCIMAHQDDFXUIM-XMMPIXPASA-N 463.530 4.728 30 40 JJEB CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 12468907 PESRAOJLJOFCKY-VUDXFGETSA-N 483.924 4.843 30 40 JJEB N#Cc1ccc(-c2csc(NC(=O)[C@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)n2)cc1 12685425 KZCYLCUYGSLYSD-HNNXBMFYSA-N 456.449 4.692 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(Br)cc2)cc1Cl 16733262 MRKYCKALWBQDGW-IBGZPJMESA-N 494.769 4.726 30 40 JJEB Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1 17160111 ZFHDWHXOXINKMF-DEOSSOPVSA-N 457.530 4.598 30 40 JJEB O=C1C=CC2=C(c3ccccc3C(=O)O)[C@@H]3C=CC(O)=C(Br)[C@H]3OC2=C1Br 19801382 IOVKTWVYZPLVNZ-VOJFVSQTSA-N 492.119 4.633 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nccs2)cc1 102690929 RBQIFDYGMCWPEM-JBCNATCCSA-N 464.543 4.955 30 40 JJEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(C(=O)OC)cc3)sc2c1 102705067 LKWDXYLNLOIZKX-MRJHHRETSA-N 488.521 4.865 30 40 JJEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102770894 ZECLMPHUAZQMKE-ONLXDWTESA-N 485.584 4.842 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl 102931617 NLRIHDSLOQCIHZ-ZHHPLPSFSA-N 470.997 4.845 30 40 JJEB CCOc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC 409288181 DOFMEPXCWCVNIE-UHFFFAOYSA-N 464.747 4.664 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409346141 LDUFKZWVJRZIIK-JOCHJYFZSA-N 477.634 4.939 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1csc2c1CCCC2 644875 XTZNFIWJCNPHCH-UHFFFAOYSA-N 482.631 4.979 30 40 JJEB Cc1nc2c(c(=O)n1CCc1ccccc1)c1nc3ccccc3nc1n2/N=C/c1ccc(F)cc1 2434361 RCURVOPPXLJRNB-OCSSWDANSA-N 476.515 4.867 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3cc(Cl)cc(Cl)c3)nnc12 3292061 ZMMPDHVRSQLFJM-LBPRGKRZSA-N 474.373 4.656 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C 6444574 KVPANABJWPJIIT-HRFSGMKKSA-N 491.584 4.563 30 40 JJEB C=CCn1c(SCC(=O)N(C)Cc2ccc(N(C)C)cc2)nnc1-c1ccc(Cl)cc1 12528544 MVKGNKKYUUZOJO-UHFFFAOYSA-N 456.015 4.601 30 40 JJEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 13570601 XUOCSQCGZNHWAW-JOCHJYFZSA-N 497.334 4.938 30 40 JJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 16806144 SHLDBJZXEPVDEM-VWLOTQADSA-N 488.540 4.666 30 40 JJEB Cc1c(Cc2ccc(Cl)cc2)c(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N 19808826 BQXRIYLVLXOANI-UHFFFAOYSA-N 459.981 4.656 30 40 JJEB CCOC(=O)c1ccc(-c2ccc([C@@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)c3ccccc34)o2)cc1 408794943 JSBBSZAIOKODBY-HSZRJFAPSA-N 469.493 4.865 30 40 JJEB C/N=C1/S/C(=C\c2cc(OC)c(OCc3ccc(F)cc3)cc2Br)C(=O)N1C 408849934 BDDWCIUPGNNOJM-WOTIVPMSSA-N 465.344 4.708 30 40 JJEB C#CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Br 408880339 HKYTYCHFFHRIGJ-NRFANRHFSA-N 478.342 4.593 30 40 JJEB C=CCOc1cc(Br)c(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OCC 408984426 QWEVGFCMRGBXGN-PDGQHHTCSA-N 499.361 4.641 30 40 JJEB C=CCn1c(SCC(=O)N(CC)CC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2337837 YPEIZVWVYQUYDQ-UHFFFAOYSA-N 451.636 4.815 30 40 JJEB C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccs2)nc1C 2703954 JMHBZMMWJZBBMU-QGZVFWFLSA-N 464.524 4.712 30 40 JJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 2776205 IRCOOKZKVZAVDN-SSOJOUAXSA-N 495.959 4.620 30 40 JJEB Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)[C@H](C)S2)cc1Cl 8387137 ZIDIPXMURACPDA-HZZGJGATSA-N 487.990 4.511 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)O)c1 8993718 DYNHZPOHOMJWCT-RMMZIZBISA-N 476.308 4.679 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccccc1F 9008567 UXZNRZLCHHZSNM-ZHHPLPSFSA-N 450.510 4.726 30 40 JJEB N#Cc1c(CCCNC(=O)c2oc3ccccc3c2CSc2ccc(Cl)cc2)n[nH]c1N 9126779 HPKGIXQQHOIKPV-UHFFFAOYSA-N 465.966 4.918 30 40 JJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 9186824 MTHNDZPFLWIJIU-IBGZPJMESA-N 478.457 4.598 30 40 JJEB COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(F)c2)C3=O)cc(OC)c1OC 9303795 XEBSSGLEFSFNQR-JMIUGGIZSA-N 450.418 4.687 30 40 JJEB COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2ccc(C)o2)c1 9435090 IJXRKNQYRYTPET-HRFSGMKKSA-N 479.573 4.926 30 40 JJEB C=CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc(-c2ccc(Cl)cc2)cs1 9661987 UNDIGYUHGNINMJ-UHFFFAOYSA-N 461.996 4.547 30 40 JJEB Cc1ccccc1OCc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)[nH]1 12534778 AABWQETUSGRKOE-UHFFFAOYSA-N 490.564 4.841 30 40 JJEB CCOc1ccccc1/N=C(\S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1 13556110 PHKFQSSHBWOEPM-UHFFFAOYSA-N 454.621 4.957 30 40 JJEB COc1cc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C)cc(Br)c1OCC#N 13915094 NXNLGNFEOXNPGB-SXGWCWSVSA-N 460.715 4.820 30 40 JJEB COc1ccc(/C=N/c2ccc(Br)cc2[C@@H](NCC(=O)O)c2ccccc2)cc1 16215970 IKJXWIBROSBOOV-HBAGGBEISA-N 453.336 4.972 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2F)cc1Cl 16733424 ATWODBWNEFZUFZ-JOCHJYFZSA-N 474.960 4.798 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCC=C)cc2)cc1 16734068 PUUIHSOCRFGYFE-AREMUKBSSA-N 482.536 4.990 30 40 JJEB O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1ccc(Cl)cc1 102658111 BCTKDUQZTOOZEX-CLCOLTQESA-N 473.701 4.987 30 40 JJEB COc1cc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2nccs2)cc(OC)c1OC 102706091 DQTZZSDZMMGKAM-YDJIHCHBSA-N 492.509 4.541 30 40 JJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccccc3OC)sc2c1 102863162 QEAWLXMJXKHPGX-MRJHHRETSA-N 476.510 4.923 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(Cl)cc1Cl 102892007 COOBBAJKOWQOCT-YDJIHCHBSA-N 464.345 4.849 30 40 JJEB N#CCc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 226067980 LYFSJDJDKMXEPL-UHFFFAOYSA-N 488.396 4.889 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccc(OC)cc1 255935703 XJMRJJIVIVVMPW-UHFFFAOYSA-N 473.396 4.941 30 40 JJEB C=CCOc1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc1OC 2081096 WOXCBCZBHNEAJC-SXGWCWSVSA-N 495.700 4.863 30 40 JJEB N#Cc1ccccc1NC(=O)Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 12521060 WRKIZSWHLNWVNF-UHFFFAOYSA-N 460.342 4.847 30 40 JJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C)c1 14134134 VLFWSCPQOCSEKX-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)nnc1-c1ccncc1 14142263 BARCFTLXNSMSJY-LJQANCHMSA-N 498.612 4.748 30 40 JJEB Cc1cc(C)nc(N/C(=N/C(=O)[C@H](C)c2ccccc2)NCCc2c[nH]c3ccc(F)cc23)n1 18063770 NQRYAQLQBPIDSM-GOSISDBHSA-N 458.541 4.644 30 40 JJEB CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCN(CC)CC 20392515 YCMHRXHWSUMMMF-RUZDIDTESA-N 480.605 4.793 30 40 JJEB COc1cc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc(OC)c1 20575763 BATLBOPDZWWNJG-NDENLUEZSA-N 490.990 4.905 30 40 JJEB Cc1ccc(S(=O)(=O)/N=C2/C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1 100529120 XCJBECIIFHPJBI-JMIUGGIZSA-N 469.988 4.744 30 40 JJEB Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(F)cc1 102169010 OJAWETIVEKGKGR-SBXHHDGASA-N 468.569 4.542 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1C 102493653 DEODSEHRRXKVQI-NXLSWJSLSA-N 457.530 4.586 30 40 JJEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1 102574853 KWKVYHGZLWFVSE-JBCNATCCSA-N 476.554 4.838 30 40 JJEB CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/c1ccc(N2CCOCC2)cc1 105809412 NTLVXPGVLMFYKK-PRMAFZJDSA-N 472.408 4.910 30 40 JJEB CCCCCCCCOc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1OCC 109912781 RKVDPFNRQHZBFH-UHFFFAOYSA-N 483.428 4.501 30 40 JJEB COc1cc(/C=C2/SC(=Nc3ccccc3Cl)NC2=O)ccc1OCC(=O)OC(C)C 408601982 MQOXSHWCYZKUNP-YBFXNURJSA-N 460.939 4.571 30 40 JJEB COc1cc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)ccc1OCC(=O)OC(C)C 408604140 SWXRZZFSPWUQMI-CIAFOILYSA-N 454.548 4.534 30 40 JJEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC#N)c(Br)c2)S1 408880628 GIHOCIUDYXYLTM-MFOYZWKCSA-N 478.755 4.905 30 40 JJEB COc1cc(/C=N/O)cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409079146 KREMEQNQRDOPCM-IFRROFPPSA-N 482.152 4.827 30 40 JJEB O=C(O)COc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1 409289326 LZNFIQFDFOOYJZ-UHFFFAOYSA-N 473.872 4.809 30 40 JJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Cl)c1 409303789 JTUPQUNXLXKHLO-UHFFFAOYSA-N 459.731 4.720 30 40 JJEB CCOc1c(OC)cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OC 409316391 XNLNKHBTKZBOJX-CQSZACIVSA-N 488.382 4.971 30 40 JJEB Cc1ccc2c(c1)[C@]1(C(=O)N2)N(C)C[C@@H](c2cccs2)[C@@]12CN(C)C/C(=C\c1cccs1)C2=O 585145641 LLFJJKTUMCZFRI-ZUJDQCSJSA-N 489.666 4.579 30 40 JJEB N#Cc1cc([N+](=O)[O-])ccc1Sc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1 3409234 LWGUJDTUTDICBX-FQEVSTJZSA-N 457.471 4.711 30 40 JJEB CCOc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1I 9323285 VGKJEBOZYAJFCL-VCHYOVAHSA-N 490.322 4.798 30 40 JJEB CN1/C(=C\C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)C(C)(C)c2ccccc21 12523949 OKOHSJXBFMWTTM-JLPGSUDCSA-N 477.542 4.890 30 40 JJEB C=CCn1c(SCC(=O)N(CC)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 13139075 WFPIQNVZXDWSSY-INIZCTEOSA-N 453.633 4.914 30 40 JJEB CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1 13552856 PERGGWIMPREOLR-DEOSSOPVSA-N 451.563 4.817 30 40 JJEB Cc1c(C#N)c(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)n(C2CCCCC2)c1C 16632059 NTXORAKEHWIAHL-MRXNPFEDSA-N 480.590 4.710 30 40 JJEB CCCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)c1 16733382 MUVGFNFBZLNDDG-QFIPXVFZSA-N 465.575 4.792 30 40 JJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 18140931 UAMDLDUCSKPAEO-OAQYLSRUSA-N 452.352 4.759 30 40 JJEB CCCCOc1ccc(/C=C2\S/C(=N/S(=O)(=O)c3cccs3)N(CC)C2=O)cc1OC 100974514 PDRATZIZPNJYOY-FURWVBJJSA-N 480.633 4.617 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1OCC 102491337 MJMGWGQQRRHUSB-NXLSWJSLSA-N 458.514 4.501 30 40 JJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1F 102583382 ORGBBNDBZYXYBZ-MOBKVPTQSA-N 474.960 4.640 30 40 JJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)ccc1O 102806116 JHPPYFJYIIUAOZ-IUKMQXEJSA-N 488.540 4.595 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 107641015 JCVYMEMGUMUGSA-SFHVURJKSA-N 493.633 4.818 30 40 JJEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 408588343 BHTWCGSNIQOHLL-RPPGKUMJSA-N 487.871 4.964 30 40 JJEB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1C#N 409233988 VFEKBYBWJOSMMU-WSDLNYQXSA-N 473.916 4.892 30 40 JJEB COc1ccc(Br)cc1CN(C)CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 3389725 FIPHNYBGYLFSQD-CYBMUJFWSA-N 462.413 4.586 30 40 JJEB COc1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c(OC)c1OC 12408359 QQERJCLTXBVLLB-XCLFUZPHSA-N 482.924 4.728 30 40 JJEB COc1cc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1OC 18172877 JNRDIJHVEKOUNE-VWLOTQADSA-N 450.535 4.875 30 40 JJEB Cc1ccc(Nc2nc(N/N=C\c3ccncc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C 32926501 JEXINCTVQRQZJA-QFEZKATASA-N 455.482 4.725 30 40 JJEB COc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 102510882 MQXVEOQTLOVZBZ-MOBKVPTQSA-N 472.522 4.940 30 40 JJEB COc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(Cl)cc3)C(=O)c3ccccc32)cc1 102629355 RKYZRZDXTJCJRF-QLYXXIJNSA-N 452.919 4.719 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102931658 TXNSAHONBXXIOV-NHFXJNLRSA-N 479.514 4.693 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1cc(Br)ccc1O 408599193 FULYYCLFLXMGSR-UHFFFAOYSA-N 473.396 4.947 30 40 JJEB CNCc1cc(C)nc(Sc2nc3ccc(NC(=O)[C@H]4CCCC[C@H]4C(=O)O)cc3s2)c1C#N 408750153 KXQNOLAVCZWCRM-DLBZAZTESA-N 495.630 4.572 30 40 JJEB CCc1ccccc1/N=C1\S/C(=C/c2cc(I)c(O)c(OC)c2)C(=O)N1C 408913245 PPDSQXYAPAYCDN-SLHJDRLVSA-N 494.354 4.802 30 40 JJEB CCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccc(N2CCCCC2)cc1 408961105 ADEWBWZQUUNNQF-IRZHRRCCSA-N 452.536 4.915 30 40 JJEB C#CCOc1ccc(Br)cc1[C@@H](c1c[nH]c2ccccc12)C1C(=O)OC(C)(C)OC1=O 409113480 AZTKGILDFVSTEC-FQEVSTJZSA-N 482.330 4.527 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409345098 KJUDJROGJOHNIH-QGZVFWFLSA-N 484.025 4.956 30 40 JJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OC 409402143 GOLNMEBMLYGMPO-UHFFFAOYSA-N 464.319 4.725 30 40 JJEB Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 845123 KORRPUOPLOFBPE-LLVKDONJSA-N 480.388 4.585 30 40 JJEB C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1 2449050 WRVUEKSLCOJSGF-IBGZPJMESA-N 465.918 4.921 30 40 JJEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccccc3[nH]2)c1 6101415 LLGPLTCXZZUQMR-UHFFFAOYSA-N 466.950 4.850 30 40 JJEB CC(C)c1ccc(-n2c(=O)/c(=C\c3ccccc3OC(F)F)s/c2=C(/C#N)C(=O)C(C)(C)C)cc1 6171583 YXNNWXDDMUFKMU-WRXXGNJUSA-N 496.579 4.742 30 40 JJEB C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cc(Br)ccc2O)cc1OC 9253026 XZZCNNPDZQVGIK-SFHVURJKSA-N 476.367 4.550 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 9424080 UNHSMQQKJQVGSO-DWXRJYCRSA-N 482.536 4.748 30 40 JJEB N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 9588567 BIKOOVQFXPFGBY-UHFFFAOYSA-N 455.952 4.904 30 40 JJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)c(OC)c2OC)cc1 13653887 IVRYPUUHOLKLKJ-QMHKHESXSA-N 476.529 4.976 30 40 JJEB CCOc1ccccc1N/C(S)=C(/C(=O)c1ccc2c(c1)OCCO2)n1c[n+](C)c2ccccc21 15912086 VPHIEPLZFFZHAW-UHFFFAOYSA-O 488.589 4.687 30 40 JJEB Cc1ccc(-c2nnc(S)n2/N=C\c2cc(Br)cc(Br)c2O)cc1 19800583 XMZOCJBWSVTTFN-UWVJOHFNSA-N 468.174 4.655 30 40 JJEB CCOc1cc(/C=N\Nc2cccc(C(F)(F)F)c2)cc(Br)c1OCC(=O)O 32227797 KLXJZTSRSXDCMU-AQHIEDMUSA-N 461.234 4.776 30 40 JJEB CCOCCN1C(=O)/C(=C\c2cn(CC(=O)OCC)c3ccccc23)S/C1=N/c1ccccc1 101645985 KKTTVECDGQWYSX-NEWZVLFWSA-N 477.586 4.845 30 40 JJEB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)c1 222688637 NWIGHHLTWVZTAP-UHFFFAOYSA-N 475.570 4.677 30 40 JJEB COCCCN1C(=O)/C(=C/c2cccn2-c2cccc(C(=O)O)c2)SC1=Nc1ccccc1 254823372 PDOSZBDDSJXZRV-IYAWTGHFSA-N 461.543 4.816 30 40 JJEB C#CCOc1c(Br)cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OC 408558949 TXMQBWRNINPHRU-LJQANCHMSA-N 452.757 4.902 30 40 JJEB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(OC)c(OCC#N)cc3Br)S2)cc1 408784791 XKWYWAXLXJJBLQ-RZXXJPOTSA-N 474.380 4.522 30 40 JJEB COCCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)SC1=Nc1ccc(OC)cc1 409094614 DVLMFSDHMAQERH-GCNWNYGFSA-N 497.617 4.563 30 40 JJEB O=C(Oc1ccccc1C=Nn1c(-c2ccco2)nc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1 409132020 OEOHPRWMHXMDSE-UHFFFAOYSA-N 480.436 4.666 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Br)cc1 409147256 XSPNUTQSFQKWDZ-JNVMQLBYSA-N 465.347 4.559 30 40 JJEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCC#N)cc1 409279221 GHWCIWIVBJUNQB-UHFFFAOYSA-N 490.361 4.660 30 40 JJEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)N3CCOCC3)c2C#N)cc1OC 892298 FBTGURRQGMVSCC-UHFFFAOYSA-N 489.597 4.564 30 40 JJEB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cc(Cl)cc(Cl)c3)S2)cc1 2234743 UAQLMKZVYMFXDN-BJUXRVGASA-N 452.363 4.982 30 40 JJEB CCCCN1C(=O)[C@](c2c(C)[nH]n(-c3ccccc3)c2=O)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 2417795 GJDNYQMUKZLXAG-XMMPIXPASA-N 475.511 4.560 30 40 JJEB Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc23)c1 2425058 NNRWZPNCJRHCBM-DHRITJCHSA-N 461.572 4.560 30 40 JJEB COc1ccccc1NC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1 3244238 LZQOIWKCFNCWBL-JVWAILMASA-N 487.585 4.886 30 40 JJEB N#Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)sc2c1CCCC2 3295599 WZPCVFDDEKRMMV-UHFFFAOYSA-N 486.622 4.988 30 40 JJEB N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)N1CCC[C@H]1C(=O)O 8382658 KPNCBVJRFNNZAY-QFIPXVFZSA-N 461.518 4.594 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1cccc(Cl)c1 8901170 VJUPZJGCNUHWAD-WOOAAIBNSA-N 462.015 4.567 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 9124645 JYCHXMMPZYTZMJ-QRQCRPRQSA-N 474.538 4.814 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccc(OC)cc1 9307137 NXOPDXHHROULPB-UHFFFAOYSA-N 459.369 4.633 30 40 JJEB O/C(CN1CCN(C/C(O)=N/C2CCCCC2)CC1)=N\c1ccc(Cl)c(C(F)(F)F)c1 22912601 BEFZYGDOIJGPDI-UHFFFAOYSA-N 460.928 4.854 30 40 JJEB O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@H](S)COCc2ccccc2)CC1 26781187 ZECHFXZBTBWCNQ-QHCPKHFHSA-N 474.626 4.663 30 40 JJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1 26896295 XDMGULPJBODFHB-XMMPIXPASA-N 475.497 4.640 30 40 JJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)cc1 101101287 QLUCUNLTYUHSKA-MRJHHRETSA-N 463.331 4.774 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(F)cc3)sc2c1 102882811 ZXPYJOQKVRXDHX-LFVOPCPISA-N 450.447 4.663 30 40 JJEB C=CCOc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 408601675 BEAOEWUVOBACJU-UHFFFAOYSA-N 454.523 4.533 30 40 JJEB C=CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1OC 409029413 APKKGLQJKJSZNM-ATVHPVEESA-N 459.365 4.627 30 40 JJEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(N4CCCC4)cc3OC)S2)cc1 409092044 XEYQJUGGHAGELO-HMAPJEAMSA-N 453.564 4.594 30 40 JJEB CCN1C(=O)/C(=C\c2cc(OC)c(O)cc2Br)S/C1=N/c1ccc(F)cc1 409222976 YHOIMHOJHZGYTK-DVTIZWKLSA-N 451.317 4.926 30 40 JJEB CCOc1ccc(-n2cccc2C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1 409277595 BHQVHBMTMOJHLH-UHFFFAOYSA-N 465.351 4.793 30 40 JJEB C#CCOc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409401268 AWQBLDLOAJKTJM-UHFFFAOYSA-N 458.861 4.519 30 40 JJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@@H](c3cccc(O)c3)CC(=O)O4)C1=O)cn2C 1082732985 LESCYJHMIOLPMX-RTMRUCDXSA-N 467.477 4.950 30 40 JJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OC(C)=O 1531269888 ODCZJGMXZDDUSY-FOKLQQMPSA-N 462.731 4.572 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 6015187 AMDXDQBDSHCQKE-DEOSSOPVSA-N 459.546 4.684 30 40 JJEB Cc1ccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)S2)cc1 9311814 YTMQMZVFGTYLGN-CIAFOILYSA-N 475.526 4.691 30 40 JJEB COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 9462278 VTATYOXQEOTTFW-JOCHJYFZSA-N 490.468 4.538 30 40 JJEB O=C(/N=C1\c2ccccc2CN1c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(F)cc1F 12546764 FXVUCXRTSPPAHL-XLVZBRSZSA-N 495.551 4.747 30 40 JJEB COc1cc(/C=N/Nc2nncc3ccccc23)ccc1OCC(=O)Nc1ccccc1Cl 13012984 WGODTIKNVDCYAX-LGJNPRDNSA-N 461.909 4.755 30 40 JJEB COc1ccc([C@@H](CNC(=O)c2ccccc2Sc2ccccc2C#N)N2CCOCC2)cc1 25619055 XMEKQCPAPFQGHC-XMMPIXPASA-N 473.598 4.521 30 40 JJEB CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(F)cc1 30880425 XPQBLQBVRRSPQC-GNKBHMEESA-N 461.581 4.988 30 40 JJEB biogenic,in-vitro Cc1ccc(NC(=O)COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1C 34799418 IYWQSRZROMIZHI-CFRMEGHHSA-N 463.450 4.583 30 40 JJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCOC)cc1 102705581 LIUBHCCTTHWJQF-NPJIAGGLSA-N 481.589 4.887 30 40 JJEB CCCCCCCCC[N@@+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@@H]3[C@H]5O)[C@H](CC)[C@H]2O 257198751 HULQLTYDKCDRDQ-UXWBRBAVSA-N 453.691 4.820 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4ccccc4[N+](=O)[O-])cc3)S2)cc1 408762524 ORAJEYYANRRKSW-STZFKDTASA-N 475.482 4.714 30 40 JJEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1ccc(O)c(I)c1 408962874 KTSQVLAEGMOZFL-AUWJEWJLSA-N 456.692 4.542 30 40 JJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)CC 409279202 GYRJXLJFJWWFHX-AWEZNQCLSA-N 458.356 4.926 30 40 JJEB C=CCOc1ccc(Br)cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O 409290942 VUMUEXOYPCWSOL-UHFFFAOYSA-N 491.183 4.931 30 40 JJEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 409356023 DOCYUVQWPYVUDF-UHFFFAOYSA-N 484.737 4.979 30 40 JJEB COc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409405207 NIFKUAIIVZOSPR-UHFFFAOYSA-N 479.290 4.625 30 40 JJEB O=C[C@H]1CSc2[nH]c(=O)sc2[C@@H]1c1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl 1797089 USYXXXFCGOEYMZ-SJCJKPOMSA-N 462.936 4.630 30 40 JJEB C=CCn1c(SCC(=O)N2c3ccccc3C[C@H]2C)nc2sc3c(c2c1=O)CCCC3 3286537 SORSUZISPVPTQA-OAHLLOKOSA-N 451.617 4.593 30 40 JJEB Cc1ccccc1N1CCN(CCCCN2CC(=O)C(=C3c4ccccc4-c4ccccc43)C2=O)CC1 8399063 HNXJPOPNQFFHRM-UHFFFAOYSA-N 491.635 4.791 30 40 JJEB COc1ccc(NC(=O)/C(=C/N2C(=O)/C(=C/C(C)=C\c3ccccc3)SC2=S)C(C)=O)cc1 8665217 BCAAHXOACTWCSQ-UBUYBLSVSA-N 478.595 4.954 30 40 JJEB COc1ccc(-c2cnc(N3N=C(c4ccccc4)/C(=N/Nc4ccccc4O)C3=O)s2)cc1 8952219 XHHKJSHNFXXGMP-NFFVHWSESA-N 469.526 4.743 30 40 JJEB C#CCOc1c(I)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC 9197293 CPENPWWRDYFBRA-LSHDLFTRSA-N 489.140 4.742 30 40 JJEB C=CCNc1nc(C(=O)O[C@H](C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)cs1 9544734 KBEKTGWMNBMCHD-CYBMUJFWSA-N 451.504 4.833 30 40 JJEB C/C(=N\NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1c(C)nc(-c2ccco2)[nH]c1=O 12786209 NHBWVPSLYWBGFM-YPXUMCKCSA-N 469.876 4.721 30 40 JJEB O/C(COc1ccc(Br)cc1)=N\c1nc(-c2ccccc2Br)n[nH]1 12946478 WJMVPGLCEUOZLY-UHFFFAOYSA-N 452.106 4.664 30 40 JJEB COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nc(O)c21 16973126 BDFGECNOTCTIAD-HXUWFJFHSA-N 490.541 4.956 30 40 JJEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 20266406 NLJJNMSMIUQTFI-RUZDIDTESA-N 464.606 4.868 30 40 JJEB Cc1cccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])ccc3O)nc(N3CCC(C)CC3)n2)c1C 36026057 PGKZKLQOUCPRMJ-AFUMVMLFSA-N 476.541 4.528 30 40 JJEB Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)s1 101072469 STFAPHWZLXFTQU-SELCWUDQSA-N 484.375 4.539 30 40 JJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)c1 102548724 MWUDNEPUQNSJBE-UUALVTFQSA-N 499.563 4.911 30 40 JJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN(C)C)cc1 102705472 DECCJMDISWTDJQ-CZNAVJSXSA-N 494.632 4.802 30 40 JJEB COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)c([N+](=O)[O-])c1 105414708 FEQOGJQWKFZRBR-NVWMPKGRSA-N 468.535 4.506 30 40 JJEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1 408596105 PLUSLPINGJNKCF-UHFFFAOYSA-N 494.617 4.958 30 40 JJEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)o1 409174068 RGLZHCZVIQIAIW-SRZZPIQSSA-N 461.455 4.972 30 40 JJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(O[C@@H](C)C(=O)O)c3)cc12 409279817 JYGAUMYKKKCUCY-INIZCTEOSA-N 483.480 4.552 30 40 JJEB C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409362012 RQNVQVQQGGUBKW-IAGOWNOFSA-N 484.025 4.578 30 40 JJEB C[C@H](c1ccccc1)n1c(NS(=O)(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21 6101783 LPWPFFBOFUFUEB-QGZVFWFLSA-N 453.527 4.866 30 40 JJEB CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C#N)c1C 6552194 VREONHNIBGATST-UHFFFAOYSA-N 496.492 4.905 30 40 JJEB N#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)cc1 8750184 KNQLYOCIHPXILU-UHFFFAOYSA-N 460.946 4.701 30 40 JJEB COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O 8917854 YMZPRGIPWIKCQV-NHDPSOOVSA-N 462.454 4.556 30 40 JJEB biogenic CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OCC 9070982 NAFQCHNHFIMMKH-CZNAVJSXSA-N 494.632 4.946 30 40 JJEB COC(=O)c1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)cc1 9483878 HMXJFJIPLIYODK-MTJSOVHGSA-N 470.886 4.511 30 40 JJEB N#CCCN(C(=O)COC(=O)c1c(-n2cccc2)sc2c1CCSC2)c1ccc(F)cc1 9501725 LSRNCMLVJLUWSR-UHFFFAOYSA-N 469.563 4.571 30 40 JJEB COc1cccc(/C(C)=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c1 12648271 JODKTDMSNDRKJF-OEAKJJBVSA-N 474.926 4.894 30 40 JJEB C[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 12997316 QPJRXPFGAIUELM-HXUWFJFHSA-N 497.555 4.534 30 40 JJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 13845658 SGZIJQOHFMIZLZ-UHFFFAOYSA-N 458.971 4.744 30 40 JJEB O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccccc1SCc1ccsc1 14230510 USGQSUGZJIBKIC-UHFFFAOYSA-N 471.629 4.763 30 40 JJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2CN2C[C@H](C)C[C@@H](C)C2)C1=O 20649482 IRLHZHXSGBQTOF-YPTXFGQRSA-N 453.535 4.512 30 40 JJEB biogenic Clc1ccc(CN2CCN(/N=C/C3=C(N4CCOCC4)/C(=C/c4ccccc4)CC3)CC2)cc1 34871644 JCEJJDVMVUYGNC-NEYSBOPRSA-N 477.052 4.907 30 40 JJEB C/C(=C/C(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1)C(=O)O 37018969 RZIAHXLZDAAWFL-KHRZRBRSSA-N 483.615 4.833 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 102525846 VILDULPFZJZFPV-JBCNATCCSA-N 487.493 4.839 30 40 JJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3CCC(C(=O)O)(c4ccccc4)CC3)c2C#N)C1 408549354 YALPEUQGEPINQK-LJQANCHMSA-N 479.646 4.828 30 40 JJEB C=CCOc1ccc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OCC 408892978 BEINKSQFNGEPQT-UHFFFAOYSA-N 451.563 4.710 30 40 JJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(Br)cc1 409142832 DOMIRKRJTVPOKM-FQFCRJGYSA-N 457.327 4.675 30 40 JJEB C#CCOc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1OCC 409310798 WMWYMGQUWPZBFU-MRXNPFEDSA-N 482.378 4.965 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409355837 DTVJCDSAFGMONQ-QFIPXVFZSA-N 463.607 4.630 30 40 JJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C 679243 AYXJVKNHPVSBHU-NIYFSFCBSA-N 461.558 4.937 30 40 JJEB CCCOC(=O)C[C@@H]1C(=O)/C(=C2\C(=O)N(Cc3ccccc3)c3ccccc32)SC1=S 1809253 FHCXXNIWQAXRKV-MBOBHEEDSA-N 451.569 4.547 30 40 JJEB NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1/N=C/c1ccc(Br)cc1 3280906 WNQGMQAMWLZVIH-PGGKNCGUSA-N 473.783 4.772 30 40 JJEB COc1ccc(/C=N/N2CCCC[C@H]2C(=O)Nc2ccc(OC)c(OCC(C)C)c2)cc1OC 6134861 XXABMICULNIQJA-WTFDWONZSA-N 469.582 4.574 30 40 JJEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCCCCC4)C3=O)c2C#N)C1 9446591 NCTYHOOAZPMHMQ-MRXNPFEDSA-N 470.639 4.744 30 40 JJEB Cc1ccc(S(=O)(=O)N/N=C(/c2ccc(OCCOc3ccc([N+](=O)[O-])cc3)cc2)C(C)C)cc1 12494224 GUHNGCVQMBOPCB-OCEACIFDSA-N 497.573 4.700 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1Cl 16733952 XLJVUIKVVWVNDQ-HSZRJFAPSA-N 478.932 4.921 30 40 JJEB C(#CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)COCCOCc1ccccc1 20229293 GXWQKAIQEMTCAT-UHFFFAOYSA-N 454.614 4.630 30 40 JJEB CCOc1cc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)ccc1OCc1ccc(Br)cc1 27563758 VYQSQCDXCQWEKZ-JOCHJYFZSA-N 483.366 4.896 30 40 JJEB O=[N+]([O-])c1cc(/N=C/c2cc(Br)c(I)o2)ccc1Cl 59104092 MFZOFHFEHWKFDO-PJQLUOCWSA-N 455.433 4.959 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Br)cc2)cc1 102710816 NFJMMFUNVDPDMU-NHFXJNLRSA-N 483.318 4.771 30 40 JJEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102770898 ZECLMPHUAZQMKE-NKHPTUSLSA-N 485.584 4.842 30 40 JJEB Cc1cc(C)cc(/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3F)C(=O)N2C[C@@H]2CCCO2)c1 105757481 DFLGDLDJSSIFKR-KFEGPKSSSA-N 473.545 4.721 30 40 JJEB C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 142841525 AWDYLOGYWCRSPS-QYTZQGLJSA-N 476.601 4.884 30 40 JJEB CSCC[C@H](c1nnc2ccccn12)N1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N 218361421 VAOWZRVSKAIFIR-QGZVFWFLSA-N 497.049 4.513 30 40 JJEB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)cc1Br 408733010 CURFOPDSZJHPLL-FGEXJBCWSA-N 472.338 4.507 30 40 JJEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1ccc(Cl)c(C(=O)O)c1 408954425 WXMZLNMGJQESOS-LSHDLFTRSA-N 457.830 4.708 30 40 JJEB C=CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)c2ccccc21 409104706 HMDKXYSRNNFLAG-HYARGMPZSA-N 461.543 4.901 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)CC 409289540 NJQCPAJILJJYIP-CYBMUJFWSA-N 473.327 4.689 30 40 JJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)c([N+](=O)[O-])c1 409293523 IOVAKBOIQZRDTL-UHFFFAOYSA-N 487.354 4.937 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409342121 AANNOJXNWWNQIZ-MRXNPFEDSA-N 484.025 4.902 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](C)NC(=O)c1ccccc1 409349748 RILOQEIUHRZTTM-SFHVURJKSA-N 463.607 4.809 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409354824 AEINVTQHLXCWMC-QHCPKHFHSA-N 477.634 4.939 30 40 JJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(Br)c1 2055408 QMRMEXJGZFOJQD-OAQYLSRUSA-N 492.410 4.641 30 40 JJEB C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3ccc(Cl)cc3Cl)nnc12 3301683 JRTQPBSSOYBUDA-LBPRGKRZSA-N 474.373 4.656 30 40 JJEB C=CCN1C(=O)[C@H](CC(=O)Nc2cc(OC)c(Cl)cc2OC)S/C1=N\c1ccc(F)cc1 8711595 YNGRGDQHSVFXOG-NWIBBQCFSA-N 477.945 4.643 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C(C)C)cc2)cc1 9123392 UWFBHUKTAQTTOL-IUKMQXEJSA-N 464.606 4.972 30 40 JJEB COc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3ccc(C#N)cc3)n2-c2ccccc2)cc1 9780189 UVKSLEJBMKHLEF-GOSISDBHSA-N 485.569 4.846 30 40 JJEB COc1cc(/C=N/Nc2ccc(Br)cc2)ccc1OCC(=O)NCc1ccccc1 13915077 SWUXTWVBMOOPLG-CVKSISIWSA-N 468.351 4.599 30 40 JJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2cccc(Cl)c2Cl)cc1OC 18199120 IHMUZTFLGFRJHK-XUSGNXJCSA-N 486.359 4.600 30 40 JJEB COc1ccc(CN2COc3ccc4c(c3C2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C4=O)cc1 20649222 QXNQIALQHHSYGC-KSEXSDGBSA-N 489.524 4.689 30 40 JJEB CCCCN1C(=O)CC[C@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1OC 21144016 IOZBPYASKSZNSB-DHLKQENFSA-N 486.534 4.962 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccccc2F)c(C)c1 26503148 RIYVWGLCCZOFOT-DEOSSOPVSA-N 458.489 4.872 30 40 JJEB COc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1Cl 28616609 KKNYGDAPDRFEST-NSHDSACASA-N 475.357 4.743 30 40 JJEB CCN1C(=O)/C(=C\c2ccc(OC)c(Br)c2)S/C1=N\c1ccc(C(=O)O)cc1 35656569 RRGWHSYHCBRDHK-SLHJDRLVSA-N 461.337 4.780 30 40 JJEB CC1(C)[C@@H]2CC[C@]1(C)/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S1)C2 100848749 XXWMHCISGMYXJS-MVKAKOEJSA-N 466.529 4.824 30 40 JJEB CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCOC)ccc1O 102528098 INJQRIHGADSSFK-IUKMQXEJSA-N 497.588 4.592 30 40 JJEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cccc1OC 408532143 NJFABMVBSBNQSA-MOSHPQCFSA-N 452.532 4.552 30 40 JJEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1 408594811 CDILHGLHWFOZQD-UHFFFAOYSA-N 480.590 4.567 30 40 JJEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 408966481 OSFYZUMLAZSVHD-GZTJUZNOSA-N 479.345 4.630 30 40 JJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(OCC)c1OC 409158116 KHAKPQQWQJDREV-DEDYPNTBSA-N 470.522 4.637 30 40 JJEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 409365194 XVUZMEXECLLNHB-UHFFFAOYSA-N 489.535 4.843 30 40 JJEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 409366931 XRCYQMGBGWYHSM-UHFFFAOYSA-N 480.590 4.684 30 40 JJEB COc1ccccc1/C=N/n1c(N)c(C(=O)Nc2cccc(C)c2)c2nc3ccccc3nc21 2397635 BRBSNEXXHOOTSK-RWPZCVJISA-N 450.502 4.618 30 40 JJEB COc1ccc(CCN(C)C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)cc1OC 3277347 ZKHKTDFGEIJUGS-UHFFFAOYSA-N 490.581 4.585 30 40 JJEB Cc1nn2c3ccccc3n(CCN3CCCCC3)c2c1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 9246722 BMQYULFPSLMHGJ-SDNWHVSQSA-N 457.534 4.888 30 40 JJEB C=CCN1C(=O)/C(=C\c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)SC1=S 9310678 XVIRVDXTHADDEK-UDWIEESQSA-N 451.548 4.806 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1 9461404 ORLIFJPMFCQLGS-VWLOTQADSA-N 489.572 4.738 30 40 JJEB N#CCCN(Cc1ccco1)C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 9531387 JCTTZHFWRMHMMI-UHFFFAOYSA-N 455.543 4.833 30 40 JJEB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2)cc1 18008608 RGHRGTBKBUTSJT-VXNXHJTFSA-N 469.566 4.858 30 40 JJEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20064587 KDLCONYZHWXLJI-DEOSSOPVSA-N 497.035 4.938 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(OC)c1OC 20132770 OMBRXNLLPINOCJ-DEOSSOPVSA-N 492.572 4.760 30 40 JJEB C=CCn1c(SCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)nnc1-c1ccoc1C 24988990 JPVMHDSMEGRVFY-HSZRJFAPSA-N 482.606 4.799 30 40 JJEB C#CCn1cnc(-c2ccccc2)c1NC(=O)c1ccc(N2C[C@@H](C)C[C@@H](C)C2)c([N+](=O)[O-])c1 72313385 PTEIFSGWTSVUFH-KDURUIRLSA-N 457.534 4.826 30 40 JJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(Cl)cc1 102647843 VEKMSDZCCLFOSK-IYGWJSLMSA-N 483.008 4.817 30 40 JJEB CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCOC)c1 102882924 BKCHLSYGGQTVRH-FYPOKDMHSA-N 479.573 4.647 30 40 JJEB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1OCC#N 106725399 ZUFWGZJTNASINL-WQRHYEAKSA-N 459.321 4.597 30 40 JJEB COc1cc(/C=N/OCc2ccccc2C#N)cc(I)c1OC(C)C 408595218 LKSAEAKJHNXZKQ-SSDVNMTOSA-N 450.276 4.509 30 40 JJEB CCOc1cc(/C=C/C(=O)c2ccc(OC)cc2)cc(I)c1OCC 408668793 RBZKEUGAYIHLNE-IZZDOVSWSA-N 452.288 4.993 30 40 JJEB CC/N=C1/S/C(=C/c2cc(I)c(O[C@@H](C)CC)c(OC)c2)C(=O)N1CC 408931829 QUJJIPWNVCTBGO-OLJZLWAYSA-N 488.391 4.789 30 40 JJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)OC)c(OCC)c3)S2)cc1 408951583 JEUQIQYGSPRYFY-XDHOZWIPSA-N 490.965 4.581 30 40 JJEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(I)c2)C1=O 409039317 CMGYDYXVAVGLDZ-WOJGMQOQSA-N 493.297 4.679 30 40 JJEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1sc2c(c1C(=O)NCc1ccco1)CCCC2 409078336 HKXFRLGMKOZLBJ-IYAOEYEUSA-N 460.559 4.891 30 40 JJEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cccc([N+](=O)[O-])c1O 409279462 HPFXWFFXMMCUBJ-UHFFFAOYSA-N 454.364 4.578 30 40 JJEB N#CCOc1ccccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409320755 CHFGBVQDLCHGFT-UHFFFAOYSA-N 465.351 4.991 30 40 JJEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 409360982 OJUOIAPEOKHWNQ-UHFFFAOYSA-N 454.621 4.945 30 40 JJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409361482 SCHBKGIRJZPZTD-FQEVSTJZSA-N 477.634 4.920 30 40 JJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(O)c(OCC)c2)cc1 9464675 VZLOJHSRTHCLJH-HSZRJFAPSA-N 478.501 4.659 30 40 JJEB COc1cc(/C=N/NCc2ccc(Cl)cc2)cc(I)c1OC(C)C 10119073 RIEIMGXPAIRXPB-SSDVNMTOSA-N 458.727 4.864 30 40 JJEB CO/N=C/NC(=O)[C@H](c1ccc(Br)cc1)c1ccc(C(=O)c2ccccc2)cc1 13399580 OBMZBYYHPJPYDK-NRFANRHFSA-N 451.320 4.518 30 40 JJEB CCCCCC(=C/c1ccccc1)/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] 33737315 PGMOOTVWTNCXBW-FEYRPKMCSA-N 486.594 4.677 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 35147515 OZDZICVOARSEIM-VWLOTQADSA-N 497.507 4.906 30 40 JJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@@H]3c3cccnc3)ccc2O1 102676783 OUPWHYWHRRZCOI-JDDIYYEHSA-N 487.512 4.780 30 40 JJEB COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102931740 XQBVSTCDVOBHKA-WOOAAIBNSA-N 450.447 4.663 30 40 JJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12 250523068 DOSDFBFHUYZLKU-HHWKLNRNSA-N 455.945 4.730 30 40 JJEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCc1cccc(F)c1 408940947 VUCVPVPBLXDQHH-LZYBPNLTSA-N 481.261 4.724 30 40 JJEB Oc1c(Br)cc(Br)cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F 409040746 UKNUQVXMDWHFKR-DYUKFFQPSA-N 461.957 4.631 30 40 JJEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccccc1 409064819 FRYTYOXXSHYKIJ-UHFFFAOYSA-N 493.581 4.506 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(OCC)c1O 409068348 SFXBNVVCRQZAML-LFVJCYFKSA-N 498.535 4.765 30 40 JJEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(OCC)c2)C1=O 409127328 JANAIWIOUXBERI-WOJGMQOQSA-N 475.314 4.645 30 40 JJEB O=C1/C(=C/c2ccc(N3CCOCC3)c(F)c2)SC(=Nc2ccccc2)N1Cc1cccnc1 409134364 OYGLTIDGEBFLNU-AEVKUXSFSA-N 474.561 4.862 30 40 JJEB C=CCOc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409282983 IBXKEVKRUGPOFD-UHFFFAOYSA-N 462.506 4.808 30 40 JJEB COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 659253 ZNYFCLCHGBSVMS-RUZDIDTESA-N 461.558 4.791 30 40 JJEB CC(=O)Oc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 781289 CQURKJWCVYWRSY-UUOWRZLLSA-N 465.571 4.987 30 40 JJEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 842519 IMNFLFPNACHJLM-ZRBLBEILSA-N 487.350 4.756 30 40 JJEB COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 1413338 WRUPYPJWZQDCCW-HSZRJFAPSA-N 479.554 4.595 30 40 JJEB FC(F)(F)c1cccc(NC(=S)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c1 2649938 YFDADDSMSVQVQO-VULFUBBASA-N 491.564 4.986 30 40 JJEB Brc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1 8427445 XGMZEHXIPJHEHP-HZHRSRAPSA-N 452.360 4.814 30 40 JJEB O=C(/C=C/c1ccccc1)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 8920972 BOOUVSJCTZELDA-BVYAJCBJSA-N 462.343 4.856 30 40 JJEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1 9359836 OFVDTRJIPZJPIE-HSZRJFAPSA-N 470.997 4.905 30 40 JJEB COc1ccccc1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl 9373198 QLTVBYSAZGUDSD-LPYMAVHISA-N 460.899 4.504 30 40 JJEB C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2scc(-c3ccc(C)cc3)c2c1=O 9632630 GKMKCDFDQDPCMN-UHFFFAOYSA-N 452.561 4.647 30 40 JJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccc(Cl)c2)cc1 20227596 JZNVXMIKPPDBLB-JOCHJYFZSA-N 456.970 4.659 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)C)cc1 20326138 ZVZVXXMOKWOHLA-AREMUKBSSA-N 492.616 4.891 30 40 JJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Br)cc2)cc1F 26459069 FOLIAXMSCCSEBR-FQEVSTJZSA-N 486.293 4.968 30 40 JJEB COc1ccc([C@@H]2C(C(=O)c3ccc(OC(F)F)cc3)=C(C(F)(F)F)Nc3ncnn32)cc1 36612262 TXTYYBMMBPJRLW-MRXNPFEDSA-N 466.366 4.602 30 40 JJEB C=CCn1c(SC[C@@H]2CN[C@H](c3ccc(N(C)C)cc3)O2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 62626913 RSFRTQUHYVTLJF-ICPLQIHGSA-N 496.702 4.614 30 40 JJEB C#CCOc1ccc2ccccc2c1/C=C1/S/C(=N/c2ccc(C(=O)OC)cc2)N(C)C1=O 101124048 QXUABWONEVRRSL-NEWZVLFWSA-N 456.523 4.872 30 40 JJEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccc(O)c(Br)c1 408766895 WOEIAOQDMCTOMM-ZSOIEALJSA-N 454.143 4.809 30 40 JJEB C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Br)c2)C1=O 409070517 ZKMSYYNFBOPIJH-XDHOZWIPSA-N 487.375 4.997 30 40 JJEB C[C@H](Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1)C(=O)O 409300475 WWZWBPSWHXSFKW-INIZCTEOSA-N 453.454 4.544 30 40 JJEB CCOc1ccc(N/N=C2/C(=O)N(c3ccccc3)C(=S)N(c3ccc(Cl)cc3)C2=O)cc1 1623343 BXWHNGNOLWHTRN-MEFGMAGPSA-N 478.961 4.872 30 40 JJEB N#Cc1c(NC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)sc2c1CCCCC2 9403254 WTMAWIZCDXAIAS-UHFFFAOYSA-N 471.494 4.825 30 40 JJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCCC)cc2)S/C1=N\c1cccc(OC)c1 9846383 JSSAHRKJUWLRIF-MONKAWABSA-N 453.564 4.630 30 40 JJEB Cc1ccc(Sc2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)Nc4nnnn43)cc2[N+](=O)[O-])cc1 12528809 KJLDGJFCXLFZBV-OAQYLSRUSA-N 462.535 4.699 30 40 JJEB Cc1ccc(-n2ncc3c(SCC(=O)Nc4sc5c(c4C#N)CCCC5)ncnc32)cc1C 12643257 GRTFJJYEBHSRHD-UHFFFAOYSA-N 474.615 4.975 30 40 JJEB COc1cc(C#N)ccc1OCC(=O)N(C)Cc1ccc(-c2ccc(Br)cc2)o1 13000935 FWTCSEAQXFNRRD-UHFFFAOYSA-N 455.308 4.627 30 40 JJEB COc1cc(Br)c(O)c(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)c1 15015656 UWJDSHZSVFXCPN-AUWJEWJLSA-N 484.169 4.817 30 40 JJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3ccco3)c2c1 15920382 YLIJSTYLQOFXCU-RUZDIDTESA-N 456.498 4.519 30 40 JJEB COc1ccc(/C(C)=N/OC(=O)c2c(-c3ccccc3Cl)noc2C)cc1CN1CCOCC1 19834552 RWFOAHFPQQDTQL-JVWAILMASA-N 483.952 4.725 30 40 JJEB COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1Cl 20575617 LFQXUXOJEQLJEQ-UNOMPAQXSA-N 460.964 4.896 30 40 JJEB C=CCOc1ccc(C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2cccc(Cl)c2)cc1 27663668 ZRFOHHRQKLMTMP-QHCPKHFHSA-N 475.932 4.901 30 40 JJEB COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(C)c(Cl)c4)CC3)c2cc1OC 44167545 LWKSXWYJXZRHAD-UHFFFAOYSA-N 464.953 4.941 30 40 JJEB CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N/Nc1ccc(Cl)cc1C(=O)c1ccccc1 101394962 VKUVPVKUCNDULL-YYADALCUSA-N 461.865 4.670 30 40 JJEB CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccc(Cl)cc1 105509632 ZZVKKXJKCREMIM-FVUYOINFSA-N 464.949 4.849 30 40 JJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1 108056980 SHICPPTYCHWEAY-UHFFFAOYSA-N 480.590 4.513 30 40 JJEB N#CC1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cc(Cl)ccc4Cl)C3)cc2)CC1 222544926 GCEMMBIMAILGIW-OAHLLOKOSA-N 478.401 4.588 30 40 JJEB COc1cc(/C=N/n2c(S)nnc(C)c2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408813214 OSURYGDONLAXDY-LIMNOBDPSA-N 485.780 4.665 30 40 JJEB C#CCOc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1Br 408909770 IKRVKKYCZIGMCW-GRSHGNNSSA-N 453.090 4.578 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409344064 JQYRZTYYSCMHOG-KRWDZBQOSA-N 484.025 4.956 30 40 JJEB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1sc(C(C)=O)c(C)c1C#N 409385432 LUBUOBCWEVFGBE-UHFFFAOYSA-N 490.010 4.705 30 40 JJEB N#Cc1ccc(NC(=O)COC(=O)CSc2ccc3ccccc3c2Br)cc1 3232837 AJTMNPCBBZBWKB-UHFFFAOYSA-N 455.333 4.748 30 40 JJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1 8817594 GEJQPRPMNKQLLZ-ONQGDUAMSA-N 484.596 4.866 30 40 JJEB CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 8980293 DJRQNQKRIGYSEI-JOCHJYFZSA-N 457.578 4.543 30 40 JJEB N#Cc1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 9434968 XHQHWRXLDAOUJO-FAJYDZGRSA-N 493.508 4.809 30 40 JJEB Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc23)c1 11691976 PTBJDLPFSJWUKR-CCVNUDIWSA-N 450.502 4.624 30 40 JJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cccc(OCc3ccccc3)c2)c([N+](=O)[O-])c1 12601061 YZHXUBDEMKIVMI-KOEQRZSOSA-N 482.562 4.650 30 40 JJEB CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(Cc2ccccc2)CC1 19944131 SIHVHUKZWPHURT-RUZDIDTESA-N 486.660 4.685 30 40 JJEB N#Cc1c(N)nc2sc(C(=O)c3cccc(Br)c3)c(N)c2c1-c1ccc(O)cc1 20029179 UFARBZLTQONPGK-UHFFFAOYSA-N 465.332 4.698 30 40 JJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20229687 WDDBEAGFCBSGHC-VWLOTQADSA-N 462.590 4.870 30 40 JJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C 33632952 JOGYQZSABJRIOS-LJQANCHMSA-N 463.607 4.611 30 40 JJEB COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4)c(OC)c3)S2)cc1 33933545 BLPXNNQQQDLZPD-HAHDFKILSA-N 489.553 4.613 30 40 JJEB Cc1ccccc1NC(=O)c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(C(=O)O)cc1 44859341 BXIMKTOXDQQXDV-QHCPKHFHSA-N 470.529 4.800 30 40 JJEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)C1=O 58882330 OXQNYQMINJOFQU-CQKAXJAZSA-N 496.563 4.820 30 40 JJEB COc1ccc([C@@H]2CC(c3ccccc3)=NN2c2[nH]c(=O)sc2C=C2C=CC(=O)C=C2)cc1 59690645 RQEOPYMHVSSTHI-QHCPKHFHSA-N 455.539 4.879 30 40 JJEB CCOC(=O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(CC)cc3)c3ccccc3C2=O)cc1 100822350 MSNNODFKCCTJOS-OLFWJLLRSA-N 488.565 4.796 30 40 JJEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 102698518 BQOYJQXKEWDQCC-NHFXJNLRSA-N 475.482 4.986 30 40 JJEB Cc1ccc(S(=O)(=O)Nc2ccc(N/N=C3\SC(=N)N=C3c3ccccc3)cc2)cc1[N+](=O)[O-] 102949430 XMEJLTYNDVNNBB-KJGNISGQSA-N 494.558 4.600 30 40 JJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(OC)c(OC)cc2Cl)C1=O 409054619 ULXQQHMHKVTDJS-ODLFYWEKSA-N 487.961 4.527 30 40 JJEB CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1Br 409068473 GMXSBRDZCHUMBM-UHFFFAOYSA-N 488.378 4.736 30 40 JJEB COCCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2OC)SC1=Nc1ccccc1 409231009 HNROYJWQSDQRCM-CMEWOCMCSA-N 451.592 4.936 30 40 JJEB CC(C)n1nccc1[C@H](CC(=O)O)c1c(O)ccc2c1O/C(=C\c1ccccc1OC(F)F)C2=O 524732903 YKDOEVKNXHTSJM-VBNMEBLOSA-N 484.455 4.994 30 40 JJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OC(C)=O 1531383219 ZYTJMHDYYZEXNW-VULFUBBASA-N 492.329 4.642 30 40 JJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 2066315 PNFDFYNCRBKUMD-JOCHJYFZSA-N 470.522 4.661 30 40 JJEB N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)N1CCC[C@@H]1C(=O)O 8382657 KPNCBVJRFNNZAY-JOCHJYFZSA-N 461.518 4.594 30 40 JJEB COc1cc(C(=O)Oc2ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)cc(OC)c1OC 9443212 WMULSOLDMKMNJH-KPKJPENVSA-N 463.442 4.736 30 40 JJEB C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1[C@@H]1COc2ccccc2O1 9466077 ANVLLWAYAWCGGB-FQEVSTJZSA-N 491.598 4.831 30 40 JJEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1nonc1-n1cccc1 12360572 MVXJMCRNIVKXPJ-UHFFFAOYSA-N 476.465 4.605 30 40 JJEB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 20016732 DDKLSGIGZAHAIK-LBPRGKRZSA-N 498.420 4.903 30 40 JJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(Cl)cc1 20569591 OPWQPYNFLDJXTE-XDCJIHQESA-N 471.981 4.829 30 40 JJEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCC[C@@H]1c1cccs1 24630616 HUQHLGPMDKMHDO-QGZVFWFLSA-N 458.584 4.700 30 40 JJEB Oc1nncc(N/N=C\c2ccccc2OCc2ccc(Br)cc2)c1Br 31783737 RRWVOLNCFUCEOS-NKVSQWTQSA-N 478.144 4.732 30 40 JJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 33695017 XEAMKBHFSHOICY-QHCPKHFHSA-N 493.633 4.639 30 40 JJEB COc1ccc(/C=C2/S/C(=N/c3ccc(C)c(C)c3)NC2=O)cc1I 83320751 MSCHOKAMXDHOGD-LICLKQGHSA-N 464.328 4.808 30 40 JJEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Br)cc2)c1 100237028 OKFGFBGPIXKHNH-WEZLJLAESA-N 465.347 4.559 30 40 JJEB O=C1C(=O)N(c2ccc(C(=O)O)cc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069920 VKCMLEKCYRZIHD-YDJIHCHBSA-N 478.298 4.774 30 40 JJEB CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2cccc(Cl)c2)nc1C 102805246 ZPVPGARNPSTKFF-IBOXJLQUSA-N 488.974 4.969 30 40 JJEB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)cc1C 222681577 CMWKEGAPQSBJRS-UHFFFAOYSA-N 475.570 4.677 30 40 JJEB C=CCOc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)c1 223242204 JFANIUSLVIZAIA-PGMHBOJBSA-N 464.543 4.740 30 40 JJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1OC 408849873 ADIKPNZCRDXXGH-GXDHUFHOSA-N 477.369 4.570 30 40 JJEB C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1CC=C 408860154 YKBXCIBLPHHYEL-DTQAZKPQSA-N 471.365 4.565 30 40 JJEB CCOC(=O)c1c(-n2c(C)cc(/C=N/n3c(S)nnc3CC)c2C)sc2c1CCCC2 408860518 XLTWRBNNKFERHL-FSJBWODESA-N 457.625 4.536 30 40 JJEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4)cc3)S2)cc1 408968163 ZTWKECGAPCEGOV-PXLXIMEGSA-N 459.527 4.604 30 40 JJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Br)ccc2OCC#N)C1=O 409002486 NTWXPOBEKFRLCK-AQTBWJFISA-N 485.359 4.895 30 40 JJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)cc2)S1 409080638 MAVURBOCAWCVLP-QNGOZBTKSA-N 465.571 4.922 30 40 JJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)c([N+](=O)[O-])c1 409081939 QYTBEKJXSDJTOJ-DJKKODMXSA-N 476.199 4.880 30 40 JJEB COc1cccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1OCC(=O)Nc1ccccc1 409175415 YUAXZONPMNXACP-OEAKJJBVSA-N 499.548 4.821 30 40 JJEB N#Cc1cccc(COc2ccc(NC(=O)[C@H]3CCCN(C(=O)c4ccc5n[nH]cc5c4)C3)cc2F)c1 609111838 RWIJEEHDIHPWTI-NRFANRHFSA-N 497.530 4.644 30 40 JJEB CCCCCCCCOc1cccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)c1 2295893 FBOKBINFLUZRHD-WPWMEQJKSA-N 462.550 4.801 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1C 2502080 MBSSSWHHGBTKEN-DEOSSOPVSA-N 458.489 4.872 30 40 JJEB C[C@H]1CCc2c(sc(NC(=O)CC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c2C#N)C1 2886888 TZVVGWSHYJHRFQ-STQMWFEESA-N 452.605 4.770 30 40 JJEB CCc1c[n+](/C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(/S)Nc2ccccc2OC)ccc1C 4288228 PJJPEEXBKWUDPE-UHFFFAOYSA-O 450.540 4.813 30 40 JJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccccc1F 4762020 UCECTPQPSJGOAW-XFEAKLGESA-N 469.553 4.705 30 40 JJEB COc1ccc(C)cc1NC(=O)COc1ccc2c(c1)O/C(=C/c1cccc(OC)c1OC)C2=O 11866339 CMQCWIUQHXWWDD-ZMOGYAJESA-N 475.497 4.655 30 40 JJEB COc1ccc(C2=NN(C(=O)CSc3nc(C)c(C)c(C)c3C#N)[C@@H](c3ccco3)C2)cc1 12594180 ZMHZKCNYUCBWRD-JOCHJYFZSA-N 460.559 4.950 30 40 JJEB CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)c(C#N)c1C 12643055 GRJNDFHEVLQORT-UHFFFAOYSA-N 495.542 4.541 30 40 JJEB O=C(C[C@H]1S/C(=N/c2ccccc2)N(CCc2ccccc2)C1=O)NCCc1ccccc1 15466764 XFLCOVFTSFEOMI-VDZPOYGUSA-N 457.599 4.610 30 40 JJEB COC(=O)c1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 19535815 LTUQKOMZAFDBKS-HSZRJFAPSA-N 451.563 4.953 30 40 JJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(CC)CC)c1 20231600 IKNCTXBKVKYRCK-VWLOTQADSA-N 480.605 4.794 30 40 JJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C)cc1 20289617 NBTOYRDPRDIEGR-KBMIEXCESA-N 462.590 4.629 30 40 JJEB Cc1ccc(C(=O)N2CCN(c3oc(-c4ccc(COc5cccc(C)c5)o4)nc3C#N)CC2)cc1 33011607 NJPLBBYDLCLOQC-UHFFFAOYSA-N 482.540 4.965 30 40 JJEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 35898371 GZDYJSCEGYKXBI-RWEYRTKBSA-N 479.495 4.660 30 40 JJEB N#CCc1ccc(NC(=O)COC(=O)c2ccccc2Sc2ccc(Br)cn2)cc1 40150407 PVHACXNAUBHOPM-UHFFFAOYSA-N 482.359 4.857 30 40 JJEB C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1 101294320 ORCPLBBAOSHBEX-ONQGDUAMSA-N 497.547 4.687 30 40 JJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)c(OCC)c2)cc1 102519694 IHYQIHPNTLEZLY-HOGKFDNTSA-N 494.569 4.889 30 40 JJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccccc1F 102705931 HNITZJSKUNQDNR-NPJIAGGLSA-N 475.516 4.781 30 40 JJEB CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)c1 102881898 DWHFCGMNYUNOHL-HUPAGYGUSA-N 492.616 4.562 30 40 JJEB C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1cccc2ccccc12 408591714 KBHUHISQZDRGJL-OEAKJJBVSA-N 486.524 4.523 30 40 JJEB C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OCC 408797976 URUQBHSZRAZUPG-JEPJVFCJSA-N 470.934 4.683 30 40 JJEB COc1cc(OC)c(OC)cc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CCCC2 409090416 PKCAXQXFNREENB-ZMFRSBBQSA-N 454.548 4.926 30 40 JJEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409351665 URXXUYOGGGQDQF-UHFFFAOYSA-N 490.416 4.740 30 40 JJEB C#CCOc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385126 PZROLBNTPVTWPT-WGOQTCKBSA-N 458.315 4.720 30 40 JJEB C#CCN(C(=O)OC)c1ccc2c(=O)c3ccc(N(CC#C)C(=O)OC)cc3n(-c3ccccc3)c2c1 3843473 QFKUQZICYHHNIA-UHFFFAOYSA-N 493.519 4.556 30 40 JJEB biogenic COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC 8897889 GDMKYJZFCULKMY-SFHVURJKSA-N 486.571 4.630 30 40 JJEB COc1ccccc1NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O 9850959 JMTPNRUSUMOVPQ-SKWYYERQSA-N 489.553 4.584 30 40 JJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1Cl 13552384 DACIHWRXGLWDJD-LJQANCHMSA-N 450.318 4.535 30 40 JJEB COc1cccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nc(O)c32)c1 16960302 YWDSYVLBHGPTNP-FQEVSTJZSA-N 490.541 4.956 30 40 JJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c(C)c1 17138656 WSNRDWUUCQBSGI-QFIPXVFZSA-N 456.608 4.765 30 40 JJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(OCCC)cc2)cc1 20263286 IEWWJHAGTRRGNV-AREMUKBSSA-N 492.616 4.960 30 40 JJEB Cc1ccc(Cl)cc1N1CCN([C@@H](c2ccc(C#N)cc2)c2nnnn2C2CCCC2)CC1 26438921 NNBHCZXOHFSMTR-DEOSSOPVSA-N 462.001 4.533 30 40 JJEB CCC(CC)N1C(=O)[C@@H](CC(=O)Nc2cc(OC)ccc2OC)S/C1=N\c1ccc(F)cc1 97840714 YIGARDOWTHERAO-MONKAWABSA-N 473.570 4.992 30 40 JJEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 102535611 USUXRFPBKJWFHY-YDJIHCHBSA-N 464.474 4.972 30 40 JJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)c(C)c4)[C@@H]3c3ccco3)sc2c1 102726059 ZTVPBZYRKUTJAH-MRJHHRETSA-N 476.510 4.841 30 40 JJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c(C)c1 103129441 JLOHTDKXYYBMLN-NXLSWJSLSA-N 457.530 4.586 30 40 JJEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@H]2O 118918572 KHHCHMMZQMHIEE-NDXHDSCQSA-N 494.632 4.625 30 40 JJEB COc1cc(/C=N/NC(N)=S)c(Br)cc1OCc1ccc(Cl)c(Cl)c1 409088562 GGFVRJVNAODHAD-QPSGOUHRSA-N 463.184 4.511 30 40 JJEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCC#N 409283541 QWPRAVGDJIPHIK-UHFFFAOYSA-N 456.546 4.966 30 40 JJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Br)OCO2 409288458 ACORHTHTBRPDCM-UHFFFAOYSA-N 493.155 4.656 30 40 JJEB O=C1CSC(=S)N1/N=C\c1cc(Br)ccc1OCc1ccccc1Cl 409333565 STWYVGYGYVFEON-ZBKNUEDVSA-N 455.786 4.876 30 40 JJEB