smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=[N+]([O-])c1ccc([C@@H]2CCCC/C2=N\OCc2cccc(F)c2)c([N+](=O)[O-])c1 4014484 ANSRACCRAIQCOC-QMWCZEAPSA-N 387.367 4.873 30 50 GJEA Cn1nccc1C(=O)/C=C\c1ccc(COc2cccc(Cl)c2Cl)o1 6827535 KXTUFPJGVKLYER-FPLPWBNLSA-N 377.227 4.795 30 50 GJEA C=C(C)CC[C@@H](C)N1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1 20166105 FEPCICBIFMHFJR-HXUWFJFHSA-N 384.564 4.901 30 50 GJEA N#Cc1ccsc1NC(=O)c1cccc(CN2CCC[C@H]2c2ccccn2)c1 67772860 JXONCLJCOQXHGD-FQEVSTJZSA-N 388.496 4.604 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 135643540 IEHDXOQKCITCEQ-CWESCGKJSA-N 396.575 4.695 30 50 GJEA C/C=C1\C[N@+]2(C)CC[C@]34C(=C(/C=N/Nc5ccccc5)[C@H]1C[C@@H]32)Nc1ccccc14 253487485 KZDYDLFVHMLGCE-LWNMXTOFSA-N 397.546 4.901 30 50 GJEA biogenic COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)c(OC)cc32)c1 13571470 RIRVOPAMNOAIQM-QFIPXVFZSA-N 393.483 4.913 30 50 GJEA CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 1193306 KLWGSWJBENAPAX-QFIPXVFZSA-N 378.447 4.989 30 50 GJEA C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C)cc2)SC1=S 1180983 NJBJFRICSKNFKZ-CPNJWEJPSA-N 381.522 4.961 30 50 GJEA COc1ccc2c(c1)C(=O)/C(=C/c1cccc(I)c1)CC2 2905609 VNMSJXCEXHMWLR-NTEUORMPSA-N 390.220 4.512 30 50 GJEA Fc1ccc(Br)cc1/C=N/n1c(C2CCCCC2)n[nH]c1=S 6223327 DMLFBPNQGNSCHZ-GIJQJNRQSA-N 383.290 4.772 30 50 GJEA O/C(=N/[C@@H]1CCC[C@H](c2ccccc2)C1)N[C@H]1CCOC2(CCSCC2)C1 330170439 DSGRBMHHRZRIII-ZCNNSNEGSA-N 388.577 4.661 30 50 GJEA C[C@@H](Oc1ccc(Br)cc1Cl)c1noc(C2(C#N)CCC2)n1 1875317228 RNNRTRGHWHTBNX-SECBINFHSA-N 382.645 4.571 30 50 GJEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3cccc(F)c3)[C@@H]1CC2 4521017 BKGCBQQOVSYANO-MYMPAYHZSA-N 378.447 4.651 30 50 GJEA C/C(=N\Nc1cc(-c2ccccc2)nc(C)n1)c1c(F)c(F)c(F)c(F)c1F 4595551 QJHCIFCIKCXPDV-OXUBWTJQSA-N 392.331 4.984 30 50 GJEA O=C(c1cccc2ccccc12)[C@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1 12437617 XNZBLSFJUPXOMK-DEOSSOPVSA-N 397.518 4.669 30 50 GJEA Cc1ccc(-c2c(C)sc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)c2C#N)cc1 17078108 UEGJPDDXGXDPOY-JKSUJKDBSA-N 382.485 4.733 30 50 GJEA O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)C1=C(N2)c2ccccc2C1=O 17969425 BNDQYLKVTPGPEK-KSFYIVLOSA-N 393.442 4.975 30 50 GJEA Clc1ccc(CN2CCN(/N=C/c3cccc(Cl)c3Cl)CC2)cc1 19879405 TZQYXRDSXGSWRV-WSDLNYQXSA-N 382.722 4.799 30 50 GJEA C=C(C)[C@@H]1CC=C(CN2CCC(n3nccc3NC(=O)C(C)(C)C)CC2)CC1 15062748 QOXLDWSWINSZGR-LJQANCHMSA-N 384.568 4.807 30 50 GJEA C=CCSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCC3 2290044 BLDKFNHPODKRDH-UHFFFAOYSA-N 382.554 4.858 30 50 GJEA N#C[C@@]1(C(=O)c2ccc(Cl)cc2)Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]21 247644626 JORXUJWEMVJDEU-FPOVZHCZSA-N 395.846 4.556 30 50 GJEA CCN(C[C@@H]1CCCCO1)C(=O)c1ccc(-c2ccc(C#N)c(Cl)c2)cc1 426598827 GVIBCFAOOIFFFA-FQEVSTJZSA-N 382.891 4.910 30 50 GJEA C/C=C/[C@@H]1O[C@]1(C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@@]21C 2332918105 QCMSHZCOLRBKOM-USHXAXBUSA-N 382.544 4.759 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2)o1 626922 DNCNBYBEHLRCKM-QFIPXVFZSA-N 391.467 4.724 30 50 GJEA O=[N+]([O-])c1ccc(/C=N\Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)o1 5073753 NQZILGNGQLHDTH-NHDPSOOVSA-N 393.790 4.897 30 50 GJEA O=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1cccc2ccccc12 6252857 SZLKHWWUOSCYJR-UHFFFAOYSA-N 383.427 4.509 30 50 GJEA C=CCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccccn1 17080011 XXDZGWAIMUWYQO-UHFFFAOYSA-N 391.525 4.942 30 50 GJEA CSc1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 239235916 WZCWFYFPLITGMZ-UHFFFAOYSA-N 399.563 5.130 30 50 GJEA CC(=O)[C@@H](C(=O)Nc1ccc(F)cc1)[C@H](c1cccc2ccccc12)C(C#N)C#N 1187580 ZZCZBMVHONJCBA-PKTZIBPZSA-N 399.425 4.570 30 50 GJEA Cc1cccc(/C(N)=N/OC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 4845092 KZFBAGCRYAFBQG-UHFFFAOYSA-N 381.435 4.688 30 50 GJEA Cc1ccccc1OCc1nnc(S[C@@H]2CC[C@@H](C#N)C2)n1-c1ccccc1 430106399 NJNDJKNPOJTEKR-IEBWSBKVSA-N 390.512 4.939 30 50 GJEA O=C1c2ccccc2[C@@H]2SC/C(=N\Nc3ccccc3)c3ccsc3CN12 4108883 RHLYUSBCDWPBEO-XJQMLFBMSA-N 391.521 4.966 30 50 GJEA COc1ccc([C@H]2[C@H]3CCc4ccc(OC)cc4C3=NN2/C(C)=C/C(C)=O)cc1 4472592 NNXKGGWWJYERMP-MGGUNBIHSA-N 390.483 4.520 30 50 GJEA Cn1ccc(C(=O)/C=C\c2ccc(COc3ccc(Cl)c(Cl)c3)o2)n1 6828251 TXTDBULDERONQM-ALCCZGGFSA-N 377.227 4.795 30 50 GJEA CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(OC)c1 8969773 TZJDEYUHGAANOL-NRFANRHFSA-N 393.483 4.854 30 50 GJEA C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 169748463 HNFDPUQNBJDSGT-UHFFFAOYSA-N 377.440 4.501 30 50 GJEA C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(N3CCOCC3)cc2)c1 1058224 WZSHFHXLYMRILA-UHFFFAOYSA-N 379.504 4.613 30 50 GJEA CCCCOc1ccccc1[C@@H]1C(C(=O)OCCC)=C(C)NC2=C1C(=O)CCC2 4062273 DMJCQAHDJXLIBS-JOCHJYFZSA-N 397.515 4.787 30 50 GJEA C=CCSc1nnc([C@H]2CCCN(C/C(Cl)=C/c3ccccc3)C2)n1C 14956792 GSWGMEPPSZMBEO-XIDKLXSXSA-N 388.968 4.553 30 50 GJEA O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)c1c(nn(-c3ccccc3)c1O)N2 18195675 RWYPYRQGQKLPBE-SFHVURJKSA-N 391.858 4.796 30 50 GJEA COc1cccc([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1 100007473 DYMPFKAJGNBRJR-FQEVSTJZSA-N 398.499 4.554 30 50 GJEA CCn1cc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]23C)cn1 252430715 GRGPFDIQHWNPSQ-PDAWTAPSSA-N 390.531 4.940 30 50 GJEA CC1(C)OB(c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)OC1(C)C 408307680 PTNULFOLGVEJAS-UHFFFAOYSA-N 378.199 4.584 30 50 GJEA CC(C)(C)c1ccc(S(=O)(=O)NN=C2c3ccccc3-c3ccccc32)cc1 2996550 DFMHBEBGFQIUIY-UHFFFAOYSA-N 390.508 4.695 30 50 GJEA Sc1nnc(-c2ccccc2Cl)n1/N=C/c1ccccc1Br 6192410 DTEZEHPRWZOWFF-GIJQJNRQSA-N 393.697 4.532 30 50 GJEA C#Cc1ccc(CN2CCc3ccc(NC(=O)Cc4ccccc4F)cc3C2)cc1 14969258 VUWUGRAXFXFHKY-UHFFFAOYSA-N 398.481 4.547 30 50 GJEA C=CCc1cccc(C=Nn2c(S)nnc2-c2ccc(C(C)(C)C)cc2)c1O 239030579 CCAYAAZFLHHLOL-UHFFFAOYSA-N 392.528 4.848 30 50 GJEA CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=C(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 257358840 WSQHRDKBZHNHHA-XLMBYRJHSA-N 386.532 4.799 30 50 GJEA CCOc1cc(/C=N/Nc2ncnc3sc4c(c23)CCCCCC4)ccc1O 1772493178 RJFFPIZBPCFXME-WYMPLXKRSA-N 396.516 4.901 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O 253369792 IEHDXOQKCITCEQ-KNSWVSLVSA-N 396.575 4.695 30 50 GJEA CC[C@H](C)OC(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1sc2ccccc2c1C#N 239235358 VVMRODRNXGKEBZ-NUEKZKHPSA-N 382.485 4.636 30 50 GJEA C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccccc1 4285544 YFVQOFQSEXNUPS-UHFFFAOYSA-N 388.496 4.896 30 50 GJEA COc1ccc(-c2cc(-c3ccc(Br)cc3)nc(N)c2C#N)cc1 19805847 BUVGDGZHVOBLSG-UHFFFAOYSA-N 380.245 4.641 30 50 GJEA CCn1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cn1 1857525420 LNURYWGKYJSNOL-KRWQMGQQSA-N 396.575 4.869 30 50 GJEA Cc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3ccccc3)c(N)c12 19337714 QLGPOUZZQCPJRG-UHFFFAOYSA-N 384.464 4.539 30 50 GJEA Fc1cccc(Cl)c1/C=N/N1CCN(Cc2cccc3ccccc23)CC1 19594641 WUHLCTULEQSTAZ-MFKUBSTISA-N 381.882 4.784 30 50 GJEA CCOc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1Cl)C2 6819484 YXPCUTASEUXWOE-YOEHRIQHSA-N 395.886 4.743 30 50 GJEA C=CCCC(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1 12612050 DTHYKLLTPKDEDZ-IBGZPJMESA-N 380.463 4.636 30 50 GJEA COc1ccc(C[C@@]2(C#N)c3ccccc3C=CN2C(=O)c2ccccc2)cc1 39284924 UZXCPZNPUTZXHH-RUZDIDTESA-N 380.447 4.783 30 50 GJEA CCn1cc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cn1 253534539 PWQGLTOZXWPJJS-KGRSUGLPSA-N 394.559 4.789 30 50 GJEA O=C1/C(=C/c2ccccc2)S/C(=N\N=C\c2ccccc2)N1c1ccc(O)cc1 2204876 GRQMLRODXXCTDZ-LLILHBGGSA-N 399.475 4.903 30 50 GJEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@@H](c3ccc(F)cc3)[C@H]1CC2 4577975 LXNDLNJERAGOBV-YIGWSHRMSA-N 378.447 4.651 30 50 GJEA COC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 18283611 PTJYZTQKAIXBML-OAQYLSRUSA-N 396.512 4.538 30 50 GJEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(CC)cc1 2055077 MZTMLYPTVLKIBC-QFIPXVFZSA-N 381.516 4.950 30 50 GJEA O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccccc1)C1=C(N2)c2ccccc2C1=O 18188665 BNDQYLKVTPGPEK-OPAMFIHVSA-N 393.442 4.975 30 50 GJEA Cc1cc(C(F)(F)F)nn1-c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1 4881438 WAKSMBHHNUBOAG-UHFFFAOYSA-N 390.262 4.814 30 50 GJEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(F)cc1)c1ccccc1 5061272 BBHGGBHZYBZFRX-NRFANRHFSA-N 387.410 4.604 30 50 GJEA COc1ccc(C(=O)/C=C\c2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1 13646048 WRQOVZPNXDOQKF-TVPGTPATSA-N 375.399 4.983 30 50 GJEA O=C1CCCC2=C1[C@H](c1cccnc1)N(C(=O)c1ccccc1)c1ccccc1N2 18136385 BHBYSYDXGUUKIW-DEOSSOPVSA-N 395.462 4.902 30 50 GJEA CC1(C)OB(c2ccc(OCc3ccccc3)cc2C(F)(F)F)OC1(C)C 169936054 JRYFOOSOBHSJOP-UHFFFAOYSA-N 378.199 4.584 30 50 GJEA in-vitro CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1OC 9329513 YXYSQLMIJNDCNE-OAQYLSRUSA-N 393.483 4.854 30 50 GJEA CCCc1ccc(-c2c(C)sc(NC(=O)C[C@@H](C)CC(=O)O)c2C#N)cc1 17078523 FPUUDTLHIPIEHU-CYBMUJFWSA-N 384.501 4.987 30 50 GJEA CCCCCCCCn1c(=O)c(C(=O)Nc2cccnc2)c(O)c2ccccc21 2290592 YUDPVYVRXQCKJX-UHFFFAOYSA-N 393.487 4.715 30 50 GJEA N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccccc1[N+](=O)[O-] 4986357 YVRGULPZHFIEPN-UHFFFAOYSA-N 375.409 4.870 30 50 GJEA CCc1n[nH]c(=S)n1/N=C/c1ccc(OCc2c(C)cc(C)cc2C)cc1 6574328 SDQSPBKRMLDNFI-WSDLNYQXSA-N 380.517 4.890 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1Cl 19536711 AZPYQOUGMTUGOY-INIZCTEOSA-N 380.271 4.524 30 50 GJEA Cc1ccc(C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(Cc3ccccc3)c2)s1 328606177 QRLCOWPTUVLYDN-VQTJNVASSA-N 381.501 4.536 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(C)sc1SC 4755780 XJOIGWOBBSROPA-INIZCTEOSA-N 391.558 4.555 30 50 GJEA Cn1cc(Cl)c(C(=O)/C=C/c2ccc(COc3cccc(Cl)c3)o2)n1 6827994 XPNGNPGXQWXBQR-BQYQJAHWSA-N 377.227 4.795 30 50 GJEA C=CCN1C(=O)/C(=C\c2c(Cl)cc(Cl)c(O)c2Cl)SC1=S 12343649 UJJTYOLGOBIOHM-RUDMXATFSA-N 380.705 4.740 30 50 GJEA C=CCn1c(SCC(=O)c2ccc(C)cc2C)nnc1-c1ccc(OC)cc1 1151522 OPEZFRYYYJJMFI-UHFFFAOYSA-N 393.512 4.732 30 50 GJEA CCC[C@@H](C#N)N(C)C(=O)CCc1c(-c2ccc(OC)cc2)[nH]c2ccccc12 328589954 YGKQPJYOGAFLMG-SFHVURJKSA-N 389.499 4.927 30 50 GJEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(F)(F)F)cc2)cc1 5578667 FNMHCCPWPLEDCO-UFFVCSGVSA-N 378.379 4.517 30 50 GJEA S=c1[nH]nc(-c2ccccc2Br)n1/N=C/c1ccc(Cl)cc1 6863831 HQKLWPIHPDZNDW-GIJQJNRQSA-N 393.697 4.906 30 50 GJEA CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC21CCCCC1 18212796 GFPQQSNHDLDFLL-UHFFFAOYSA-N 378.476 4.545 30 50 GJEA aggregator CCOc1ccccc1[C@H]1NC(=O)NC(c2ccccc2)=C1C(=O)c1ccccc1 673557 OIXQGRWFKPDCKR-HSZRJFAPSA-N 398.462 4.733 30 50 GJEA C=C[C@@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12 245224144 RTHFVUKMXCJYPA-VQGLIEEKSA-N 385.531 4.880 30 50 GJEA Cc1cc(-c2cccs2)c(C#N)c(SCC(=O)Nc2cccc(F)c2)n1 803928 JAWNDVFTHDIKLC-UHFFFAOYSA-N 383.473 4.860 30 50 GJEA COC(=O)c1cc(OC)c(OC)cc1/N=C(\O)c1ccccc1-c1ccccc1 2845169 SIPNRRSYHNHWOJ-UHFFFAOYSA-N 391.423 4.794 30 50 GJEA O=[N+]([O-])c1ccc(-c2cs/c(=N\N=C3c4ccccc4-c4ccccc43)[nH]2)cc1 4737610 XLGRHKSVROVMFG-UHFFFAOYSA-N 398.447 4.985 30 50 GJEA O=C(Nc1c(F)c(F)c(F)c(F)c1F)Nc1c(F)c(F)c(F)c(F)c1F 6843938 JXOIMJFRROBTTE-UHFFFAOYSA-N 392.152 4.722 30 50 GJEA C=CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(F)cc2)SC1=S 12343733 JHXUOMHSDQEEPR-LDADJPATSA-N 385.485 4.792 30 50 GJEA CCOc1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 239174450 QAZRRJNMWIJOBL-UHFFFAOYSA-N 397.522 4.807 30 50 GJEA C[C@H]1[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H](C)[C@]1(O)C#Cc1ccccc1 239328913 JVERHSPATOGMGT-YWBOCLLSSA-N 381.519 5.127 30 50 GJEA CCn1ccc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)n1 253534498 CWICEVOQFOQFIA-VEHDZYMLSA-N 396.575 4.869 30 50 GJEA CCC[C@@H]1CCc2c(sc(NC(=O)c3cccc([N+](=O)[O-])c3C)c2C#N)C1 673354 HXBOCDMMEZISPM-CYBMUJFWSA-N 383.473 4.994 30 50 GJEA C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN(CC)CC 4674992 MTDJLYRNZKODDY-UHFFFAOYSA-N 389.547 4.930 30 50 GJEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1 19774801 XRIQQDIFZJLEQH-LJQANCHMSA-N 385.529 4.838 30 50 GJEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(I)cc1)C2 100261691 FROGBKVYYFNXES-YVEFUNNKSA-N 381.257 4.612 30 50 GJEA CC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc(Cl)cc1 245309792 GKPQKDCKSSZERD-ZRBLBEILSA-N 397.902 4.739 30 50 GJEA Cc1c(/C=C2/C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C 1857525031 WKIGFFFJAUQISK-IKMWFMGXSA-N 394.559 4.615 30 50 GJEA COc1cc(NC2=CC(=O)C[C@@H](c3ccc(F)cc3)C2)c(OC)cc1Cl 9109627 UEMLCZRFDDCBEH-ZDUSSCGKSA-N 375.827 4.939 30 50 GJEA C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)C1CCC1)C2 14993799 BPGMUWSOJIAJCK-UHFFFAOYSA-N 395.524 4.647 30 50 GJEA C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(C)cc1)c1ccccc1 55190358 PVTQCPABXCSJTP-NXQYYGPPSA-N 383.495 4.762 30 50 GJEA C=C[C@@H]1C[N@@+]2(Cc3ccccc3)CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12 263618209 RTHFVUKMXCJYPA-RKIUOQLNSA-N 385.531 4.880 30 50 GJEA COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1cccc(F)c1 980597 HUEWNACTOJNAFB-UHFFFAOYSA-N 388.394 4.876 30 50 GJEA Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)c1 5595853 LMKXPOFRUVQPQN-OAQYLSRUSA-N 387.410 4.917 30 50 GJEA N#Cc1c(SCC(=O)c2ccccc2)nc2c(c1-c1cccnc1)CCCC2 2917858 TUZDVSCDMBVRJM-UHFFFAOYSA-N 385.492 4.869 30 50 GJEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2sccc2C)C2=C(CCCC2=O)N1 5907163 DYJMNVZJWANZGP-HXUWFJFHSA-N 396.487 4.802 30 50 GJEA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC(C)=C(C)C[C@H]3C(=O)O)c2C#N)C1 239248049 XXZMGUWKZQIIBU-VNQPRFMTSA-N 386.517 4.520 30 50 GJEA N#C[C@H](NC(=O)c1cc(Cl)nc(Cl)c1)c1c(Cl)cccc1Cl 733258408 ALJNRBOCDPHPPP-JTQLQIEISA-N 375.042 4.690 30 50 GJEA Cc1sc(NC(=O)[C@@H](C)Sc2cc(-c3ccccc3)ncn2)c(C#N)c1C 12000908 WYMMRZVCPLERNB-CQSZACIVSA-N 394.525 4.813 30 50 GJEA CC(C)(C)C[C@@H](NC(=O)CC1=C(c2ccccc2)CCC1=O)c1cccnc1 827801394 ANUQINAANLIRII-OAQYLSRUSA-N 376.500 4.882 30 50 GJEA Cc1c(/N=C/c2ccccc2SC(F)(F)F)c(=O)n(-c2ccccc2)n1C 5677577 NCKPEIIPPMHIIW-FSJBWODESA-N 391.418 4.847 30 50 GJEA Cc1cc(C)n(-c2cccc(N=C(O)c3cn(C)nc3C3CCCCC3)c2)n1 328741033 ITUBHIHWBIYWNH-UHFFFAOYSA-N 377.492 4.907 30 50 GJEA COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(C)=O 18143216 FWKYDWCIFQCLMO-HSZRJFAPSA-N 390.483 4.858 30 50 GJEA CNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)cc1 21722119 NBVLYAAHOPPHEU-QFIPXVFZSA-N 389.499 4.951 30 50 GJEA Cc1nc2cc(F)ccc2cc1/C(O)=N/[C@H]1CC[C@H](Nc2ccccn2)CC1 328591985 KIMJXQBZSNVPOF-IYARVYRRSA-N 378.451 4.805 30 50 GJEA FC(F)Oc1ccc(/C=N/N=c2\[nH]c(-c3ccc(Cl)cc3)cs2)cc1 2597862 ABXYLXQOEVQXFJ-ZVBGSRNCSA-N 379.819 4.933 30 50 GJEA Cc1ccc(-c2cc(O)c3c(c2)CN(Cc2ccc(C#N)cc2)CCO3)s1 71315691 NLVBTTOYDFQKEH-UHFFFAOYSA-N 376.481 4.695 30 50 GJEA COc1ccc([C@H]2Nc3ccccc3C(=O)N2O)cc1COc1ccccc1C 655429 JJPFJZAXMYVAOT-QFIPXVFZSA-N 390.439 4.538 30 50 GJEA CC(C)(C)C(=O)[C@@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12 4181240 BFKBPYMBHZFZPB-FSSWDIPSSA-N 381.479 4.703 30 50 GJEA Cc1ccc(N/C(=N/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3[nH]2)cc1 4844593 WCJPHLIAVUHCSC-PCLIKHOPSA-N 396.498 4.830 30 50 GJEA Cc1sc(NC(=O)[C@H](C)Sc2cc(-c3ccccc3)ncn2)c(C#N)c1C 12000912 WYMMRZVCPLERNB-AWEZNQCLSA-N 394.525 4.813 30 50 GJEA C=CCN1C(=O)S/C(=C\c2ccc(OCc3cccc(F)c3)c(OC)c2)C1=O 15011156 PVZWNTSPMCNIAL-UNOMPAQXSA-N 399.443 4.636 30 50 GJEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1 2055489 CHPJCUXGCUFTHY-LJQANCHMSA-N 385.891 4.673 30 50 GJEA C[C@H]1C[C@@](O)(C#C[C@@]2(O)C[C@@H](C)S[C@H]3CCCC[C@@H]32)[C@H]2CCCC[C@H]2S1 253390144 DDBZWBIFAHSQIQ-LNFFIUOTSA-N 394.646 4.620 30 50 GJEA C=C(C)CN1CCN(c2ncnc3scc(-c4ccc(Cl)cc4)c23)CC1 639706 PXSREMPSWGTQIQ-UHFFFAOYSA-N 384.936 4.710 30 50 GJEA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(C)c2)C2=C(CCCC2=O)N1 969341 HONGAKGGFNJWQF-QHCPKHFHSA-N 387.479 4.706 30 50 GJEA C=CCOc1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1Cl 4472231 PTOSXAJPIXOBIW-LGMDPLHJSA-N 384.888 4.509 30 50 GJEA COc1ccc2cc([C@H](C#N)OC(=O)OC[C@H]3O[C@@H]3c3ccccc3)ccc2c1 101351091 HDHFVICVWRKCHQ-BHDDXSALSA-N 389.407 4.706 30 50 GJEA in-vitro C=C(C)COc1cccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)c1 1193584 KWRACKMYJQJGOY-WQRHYEAKSA-N 398.256 4.749 30 50 GJEA C[C@H](NC(=O)N1[C@H]2CC[C@@H]1C[C@H](c1ccccc1)C2)c1ccc(C#N)cc1F 2325702162 LHRBJASOBVINDO-QLIIJSOBSA-N 377.463 4.879 30 50 GJEA Cc1ccc([C@@H]2CCCCN2C(O)=Nc2ccc3ccn(C)c(=O)c3c2)cc1 329144807 WOYJLLGAOITEME-NRFANRHFSA-N 375.472 4.620 30 50 GJEA Cc1cc([C@@H]2CCCN2C(=O)c2cccc(-c3nc(C)c(C)cc3C#N)c2)on1 584902517 FXOYBPFQWJNMMD-FQEVSTJZSA-N 386.455 4.511 30 50 GJEA C/C=C1/C[N@@+]2(C)CC[C@@]34C(=C(/C=N/Nc5ccccc5)[C@H]1C[C@@H]32)Nc1ccccc14 2084292160 KZDYDLFVHMLGCE-MAPAYWHESA-N 397.546 4.901 30 50 GJEA COC(=O)c1ccccc1NC1=C(c2ccc(OC)cc2)C(=O)c2ccccc21 1174632 UQZIAYPDPAXVSO-UHFFFAOYSA-N 385.419 4.659 30 50 GJEA CN(c1ccccc1)c1ccc(/C=C2\C(=O)ON=C2c2cccc([N+](=O)[O-])c2)cc1 2186890 PIRKCNFHOWEAIV-STZFKDTASA-N 399.406 4.707 30 50 GJEA C=CCn1c2ccccc2c2nnc(SCC(=O)c3ccc(Cl)cc3)nc21 4748504 PEHAFJRXLJXBLE-UHFFFAOYSA-N 394.887 4.794 30 50 GJEA FC(F)(F)c1ccc(/C=N/n2c(S)nnc2-c2ccccc2Cl)cc1 6192636 BGOTVQSHHGZDQO-ZVBGSRNCSA-N 382.798 4.788 30 50 GJEA C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C1=O 12342679 HCUPMWCSNJJCAV-LDADJPATSA-N 383.856 4.589 30 50 GJEA O/C(CCc1ncc(-c2ccccc2F)o1)=N/CCc1nc2ccccc2o1 328591856 XBLHXDAVEUMJDS-UHFFFAOYSA-N 379.391 4.754 30 50 GJEA C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc4ccccc4c3)c2C)C1=O 1146772 GIXCTTODPQKGPP-KGENOOAVSA-N 386.476 4.917 30 50 GJEA CCOc1ccc(/C=C/c2nc(C#N)c(NCc3ccc(OC)cc3)o2)cc1 4839207 KKWWTEAGPNEPBH-MDWZMJQESA-N 375.428 4.736 30 50 GJEA CC1=C(C(=O)OC2CCCCCC2)[C@H](c2cccs2)C2=C(CCCC2=O)N1 19972801 NMKGCVMTYKLAFU-NRFANRHFSA-N 385.529 4.982 30 50 GJEA O=[N+]([O-])c1ccc([C@H]2CCCC/C2=N/OCc2ccccc2F)c([N+](=O)[O-])c1 29764066 WYFIEHAIWBRTDQ-XAIYEJPOSA-N 387.367 4.873 30 50 GJEA C=CCn1c(SCc2ccccc2F)nc2sc3c(c2c1=O)CCCC3 731762 JZBHCVXVKITFSC-UHFFFAOYSA-N 386.517 4.954 30 50 GJEA CS[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21 6067531 FWRDLPQBEOKIRE-RJKHXGPOSA-N 388.573 4.936 30 50 GJEA in-vitro CC1(C)Cc2c(sc(NC(=O)C3(c4ccccc4)CCCC3)c2C#N)CO1 1212213 WAFXLYHANFTYAQ-UHFFFAOYSA-N 380.513 4.922 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccsc1 1131491 BOVYDHGEOMIYOX-DYESRHJHSA-N 393.508 4.673 30 50 GJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(CC)cc1 4536307 HMOKBDBWSBTBET-OAQYLSRUSA-N 399.556 4.513 30 50 GJEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1 5446405 SXXBQRBZYAQCSJ-QFIPXVFZSA-N 399.446 4.787 30 50 GJEA Cc1ccc(CN2CCN(/N=C/c3ccc(OCc4ccccc4)cc3)CC2)cc1 19849068 BQTWCVYJOOBVJY-ZXVVBBHZSA-N 399.538 4.726 30 50 GJEA CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O 145497993 KURMKPDMINCWHJ-RXMNKVFOSA-N 390.520 4.716 30 50 GJEA CCn1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]3(C)C2=O)cn1 226441436 OXIQPAHQNCLVTM-IADUBJHNSA-N 376.500 4.727 30 50 GJEA CC1(C)Cc2c(sc(NCc3ccc(Br)cc3)c2C#N)CO1 2453380 QEEHKENGFFOCQB-UHFFFAOYSA-N 377.307 4.846 30 50 GJEA O=C1C(Nc2ccc(Cl)c(Cl)c2)=C(N2CCCC2)C(=O)c2ccccc21 4819554 INIKJUHEXGFAFO-UHFFFAOYSA-N 387.266 4.792 30 50 GJEA O=C1C=C[C@@](CCCSc2ccccc2)(S(=O)(=O)c2ccccc2)CC1 45071607 VKOOPADQSMWDIE-OAQYLSRUSA-N 386.538 4.691 30 50 GJEA CN(C)N1C(=O)C[C@@H](c2cccc(Cl)c2)C2=C1C[C@@H](c1ccccc1)CC2=O 1430127 GEDIGHQFKFPADZ-MJGOQNOKSA-N 394.902 4.533 30 50 GJEA N#CCOc1ccc(/C=C/C(=O)OCc2ccc(Oc3cccnc3)cc2)cc1 2325719756 TZINYNVYAIFLPB-KPKJPENVSA-N 386.407 4.533 30 50 GJEA CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1 757935 HQBFDRDCJQWUDB-NRFANRHFSA-N 379.500 4.776 30 50 GJEA C#CCSc1nc2c(c(=O)n1-c1ccccc1)C1(CCCC1)Cc1ccccc1-2 50255265 MMFNDIQWESXMTL-UHFFFAOYSA-N 398.531 4.993 30 50 GJEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 253499848 PPELYUTTZHLIAZ-OWMYKQKLSA-N 387.520 4.612 30 50 GJEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccsc1 1131485 BOVYDHGEOMIYOX-LAUBAEHRSA-N 393.508 4.673 30 50 GJEA C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccccc1C 4694854 HBOAJCMMUOVLCV-UHFFFAOYSA-N 396.491 4.618 30 50 GJEA CCn1cc(C(=O)/C=C/c2ccc(COc3ccc4c(c3)CCC4)o2)c(C)n1 6636599 RPFKTTYQARQONI-VAWYXSNFSA-N 376.456 4.768 30 50 GJEA COC(=O)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 18276569 UYPRCCWAAGAZRE-NRFANRHFSA-N 376.456 4.695 30 50 GJEA CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2cccs2)C2=C(CCCC2=O)N1 19972800 NMKGCVMTYKLAFU-OAQYLSRUSA-N 385.529 4.982 30 50 GJEA CCCCCCCc1c(C)nn(-c2nnc3c4ccccc4n(CC)c3n2)c1O 2030950 FJXUHQCCYORJLY-UHFFFAOYSA-N 392.507 4.712 30 50 GJEA COc1ccc(Br)cc1/C=N/n1c(C2CCCCC2)n[nH]c1=S 2339395 NHSPBIKJFCKUIC-VCHYOVAHSA-N 395.326 4.642 30 50 GJEA CCCOc1ccc(/C=N/Nc2nc(-c3ccccc3)nc(C)c2C)c(O)c1 4947172 YXJQTAKDZCFRQP-OEAKJJBVSA-N 376.460 4.701 30 50 GJEA C=C(C)Cn1cnc(-c2ccccc2)c1-c1c(C)n(C)n(-c2ccccc2)c1=O 65424641 GJTBKCKRFVADAF-UHFFFAOYSA-N 384.483 4.591 30 50 GJEA CN1C(=O)/C(=C/c2cccc(O)c2Cl)S/C1=N/c1ccc(Cl)cc1 100988389 KXIYJCZIHYWVFU-ABHKTGGTSA-N 379.268 4.933 30 50 GJEA Cc1ccc(C)c(-c2nn(Cc3ccc(F)cc3C#N)c(=O)c3ccccc23)c1 170621104 OUNRJGPQCFLXJT-UHFFFAOYSA-N 383.426 4.739 30 50 GJEA CCn1nccc1/C=C1\C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 1857525363 FCJZEZIAZQLHTC-WSLNJBDLSA-N 394.559 4.789 30 50 GJEA COc1ccc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 18180979 FGVSBPFSEFLTNS-QFIPXVFZSA-N 378.472 4.926 30 50 GJEA CN1CCC[C@H](C/N=C(/O)N[C@@H]2CCCOc3ccccc32)[C@@H]1c1cccs1 329796302 DQMYWYMOEFWYNQ-HGHGUNKESA-N 399.560 4.549 30 50 GJEA COc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)c(Cl)cc1O 1136376 GCPLUTIGJZXABE-CHHVJCJISA-N 395.267 4.599 30 50 GJEA CCc1ccccc1/N=C1/S/C(=C/c2cc(OC)ccc2OC)C(=O)N1CC 101506456 PDCCCUSGCZTMKO-XATRHVNRSA-N 396.512 4.890 30 50 GJEA Cc1nn(-c2ccc(Cl)cc2)c(NC(=O)c2c(F)cc(C#N)cc2F)c1C 192043544 MVUWVLKICSUNRM-UHFFFAOYSA-N 386.789 4.545 30 50 GJEA N#C[C@]1(c2ccc(OCc3ccccc3)cc2)CCC(=O)N1Cc1ccccc1 987628 ZVVMAYYYKQWVRG-VWLOTQADSA-N 382.463 4.807 30 50 GJEA Clc1ccc(-c2ccc(/C=N/Nc3nncc(-c4ccccc4)n3)o2)cc1 4587303 XAYYZTDJSNQKGO-WSDLNYQXSA-N 375.819 4.898 30 50 GJEA C[C@H]1C/C(=C/c2ccccc2[N+](=O)[O-])C(=O)/C(=C/c2ccccc2[N+](=O)[O-])C1 252512403 QEVQUBLKERIOJI-KZMPDLLWSA-N 378.384 4.969 30 50 GJEA N#Cc1ccccc1C(=O)N1CCc2onc(-c3cccc4ccccc34)c2C1 67541390 LEOLXFZODSJCPP-UHFFFAOYSA-N 379.419 4.565 30 50 GJEA C=C[C@]1(C)C[C@@H](OCSC)[C@@]2(C)[C@H](C)CC[C@@]3(CCC(=O)[C@@H]23)[C@@H](C)C1=O 257356055 FKUKSHQFNUQHEW-BWYXQDEFSA-N 378.578 4.895 30 50 GJEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Cl)c2Cl)cc1 2358845 CIDAKVVBHFQRLI-DJKKODMXSA-N 379.272 4.805 30 50 GJEA Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccs2)sc1C 5490371 YXJORJOODCBMSP-INIZCTEOSA-N 396.493 4.604 30 50 GJEA Cn1nccc1C(=O)/C=C\c1ccc(COc2cc(Cl)ccc2Cl)o1 6827521 PAMSFKHMDZIEHS-ALCCZGGFSA-N 377.227 4.795 30 50 GJEA C=C(C)COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc1 217674492 FWCNBUOPZRGCBB-SFHVURJKSA-N 390.435 4.952 30 50 GJEA biogenic CCOc1cccc(C=Nn2c(S)nnc2-c2ccc(C(C)(C)C)cc2)c1O 244633095 FWLQHCRMECDWCN-UHFFFAOYSA-N 396.516 4.518 30 50 GJEA CC1(C)OB(c2ccccc2OCc2ccc(Cl)c(Cl)c2)OC1(C)C 303245548 MUURMYJOOXAZCB-UHFFFAOYSA-N 379.092 4.872 30 50 GJEA N#Cc1c(-n2ncnc2-c2cccc(Br)c2)sc2c1CCCCC2 5033630 VJJDRCVJRNCPGX-UHFFFAOYSA-N 399.317 4.899 30 50 GJEA Nc1cc(F)c(/C(O)=N/CCSCc2cccc3ccccc23)cc1[N+](=O)[O-] 328590143 QSBUHPFEYFXELQ-UHFFFAOYSA-N 399.447 4.707 30 50 GJEA FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[C@@H]1CO1 95681786 KGYUZRBIQCDOCN-GSVOUGTGSA-N 376.112 4.514 30 50 GJEA in-vitro CC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OC2CCCC2)cc1 1126900 JDMZZQTUNHFQEM-JOCHJYFZSA-N 392.524 4.527 30 50 GJEA CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1 6565362 WPFLHKPQQMUATH-QFIPXVFZSA-N 390.458 4.741 30 50 GJEA COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C\C(C)=O)[C@H]1c1ccc(F)cc1 100707974 DVMRNCHNWCMWFX-ZUHFBLHUSA-N 378.447 4.651 30 50 GJEA CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@]4(C)[C@H]3CC[C@@]21C 257357575 OXWLMZDKQLXEFS-SHHMJGAMSA-N 387.520 4.670 30 50 GJEA CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)c1ccc(Cl)c(Cl)c1 1151415 GYPUFDPVLDUYEH-UHFFFAOYSA-N 394.641 4.876 30 50 GJEA C=C[C@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12 242649060 RTHFVUKMXCJYPA-RCIHXYLASA-N 385.531 4.880 30 50 GJEA in-vitro Cc1c(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cnn1C 252634122 WKIGFFFJAUQISK-CJJZDMCRSA-N 394.559 4.615 30 50 GJEA biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(C)cc1 853781 VXGKUISGXXQKDR-WMZHIEFXSA-N 387.479 4.530 30 50 GJEA CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1 4855383 XGEQSAPPOXWVFW-OAQYLSRUSA-N 393.483 4.854 30 50 GJEA C=CCOc1cccc(C(=O)N(Cc2nc(-c3ccccc3)no2)C(C)(C)C)c1 4868673 XNURFWCMGCXUQK-UHFFFAOYSA-N 391.471 4.742 30 50 GJEA CCCCCCCC(=O)Oc1c(C)cc(OC[C@@H](O)CNC(C)C)c(C)c1C 100720058 VPNXMYSVFWSNRG-FQEVSTJZSA-N 393.568 4.615 30 50 GJEA Cc1ccc(S(=O)(=O)OCC23c4ccccc4[C@@H]4C2[C@H]4c2ccccc23)cc1 101043426 GOVNFFMJUVARED-WOLZVPSQSA-N 388.488 4.511 30 50 GJEA CCn1cc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]23C)cn1 226414439 GRGPFDIQHWNPSQ-JQPWZSEQSA-N 390.531 4.940 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O 245239367 IEHDXOQKCITCEQ-PVZDDLHNSA-N 396.575 4.695 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)s1 710769 LCKHTSLEPQBFHG-RBZFPXEDSA-N 399.537 4.653 30 50 GJEA O=C(c1cccc2ccccc12)[C@@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1 12437615 XNZBLSFJUPXOMK-XMMPIXPASA-N 397.518 4.669 30 50 GJEA C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OCC)c1O 14009108 SJEVWDXKSJYCDC-AQTBWJFISA-N 381.453 4.760 30 50 GJEA COc1ccc(/C(C)=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 33344923 LVUPKYDVJIHAEA-SZXQPVLSSA-N 399.538 4.826 30 50 GJEA Cn1cc(Cl)c(C(=O)/C=C/c2ccc(COc3ccc(F)cc3Cl)o2)n1 6827987 MWXCOUTWNVRFJE-AATRIKPKSA-N 395.217 4.934 30 50 GJEA CC(C)(C)C1=CC(=NOC(=O)c2cccc([N+](=O)[O-])c2)C=C(C(C)(C)C)C1=O 1184453 UESKBFKMVGKTLU-UHFFFAOYSA-N 384.432 4.635 30 50 GJEA C/C=N/N=C1/c2ccccc2C(=O)[C@H]1C(=O)C(c1ccccc1)c1ccccc1 100074515 IKWSJQIXRGFICA-UIDMMAJQSA-N 380.447 4.695 30 50 GJEA Cc1c(/C(O)=N/[C@@H]2CCCc3sc(Cl)cc32)cnn1C1CCOCC1 329234307 MPZGHBUQCARCSS-OAHLLOKOSA-N 379.913 4.640 30 50 GJEA C=C(C)CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1 2544536 XWXYQAHCOIYBGO-UHFFFAOYSA-N 387.306 4.760 30 50 GJEA CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@@H]2c1ccccc1 9088633 LILDHWLKMFJNRO-HXUWFJFHSA-N 386.455 4.583 30 50 GJEA Cc1ccc(/N=C2\NC(=O)/C(=C/c3cccc(O)c3Cl)S2)cc1Cl 15016565 NFVKHYOFWGFLRE-AUWJEWJLSA-N 379.268 4.899 30 50 GJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](CC(C)C)CC(=O)O4)C2=O)cc1 217852520 IXYVDKZONVTMLT-VUQQOUJSSA-N 378.424 4.750 30 50 GJEA biogenic O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1F)c1ccccc1 9089426 UGNIZNQPFHZVHH-NRFANRHFSA-N 387.410 4.604 30 50 GJEA CCCCCCCC[S@@](=O)C[C@@H](CO)[S@@](=O)CCCCCCCC 196096667 POEADAGXPOJBRC-FOVJLYNBSA-N 380.660 4.566 30 50 GJEA CC[C@H](C)c1ccccc1OCCn1cc(/C=N/n2cnnc2)c2ccccc21 5092498 AWFKKQNUEFMAMA-NEOOYVHHSA-N 387.487 4.708 30 50 GJEA CN(C)/C=C\C(=C/C(=O)C(F)(F)F)Nc1ccccc1Oc1ccccc1 5586246 NKVBNQFLXFFBAU-FSALDASDSA-N 376.378 4.981 30 50 GJEA CC(=NN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1 245254056 ZUUFPGJUQULGLZ-UHFFFAOYSA-N 392.728 4.649 30 50 GJEA CCn1ncc2cc(C(O)=Nc3ccc4c(c3)OC3(CCCCC3)O4)c(C)nc21 328725698 UEUXDIZGHXHCGM-UHFFFAOYSA-N 392.459 4.828 30 50 GJEA O=C1C[C@H](c2c(F)cccc2Cl)C2=C(C[C@H](c3cccs3)CC2=O)N1 6819941 SUIIIZVBPOGQSX-WDEREUQCSA-N 375.852 4.545 30 50 GJEA Cc1ccc([C@H]2C[C@@H](C)N(C(=O)CCCCOc3cccc(C#N)c3)C2)cc1 241897141 TVYPCWVQDCFQQB-KNQAVFIVSA-N 376.500 4.820 30 50 GJEA COc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1C 623398 PJOUINXXCFMGFC-UHFFFAOYSA-N 393.527 4.977 30 50 GJEA COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)c(C)c2OC)c(OC)c1C 2549245 DDMMLUDEDFPOJA-MKICQXMISA-N 382.456 4.634 30 50 GJEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccc(OCc2ccccc2)cc1 4912528 CRZAQXXQDIVSHC-IBGZPJMESA-N 375.468 4.512 30 50 GJEA Cc1sc(NC(=O)c2ccc3c(c2)OCCO3)c(C#N)c1-c1ccccc1 13327839 BDBBAGPWUKHKET-UHFFFAOYSA-N 376.437 4.619 30 50 GJEA FC(F)(F)c1ccccc1/N=C(\S)NC1CCN(Cc2ccccc2)CC1 13519217 FMJPHLCRYUNWRJ-UHFFFAOYSA-N 393.478 4.877 30 50 GJEA C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(C)cc1)c1ccccc1 55190360 PVTQCPABXCSJTP-LTWSARMESA-N 383.495 4.762 30 50 GJEA N#C[C@H](NC(=O)c1cc2ccc(Cl)cc2[nH]1)c1ccc(C(F)(F)F)cc1 2325901751 WIMYQUXWMWZXEC-INIZCTEOSA-N 377.753 4.835 30 50 GJEA CC(C)(C)c1ccc(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1 1772718400 RJOFUMDOQVNIHQ-UHFFFAOYSA-N 379.309 4.536 30 50 GJEA Cc1cc(C(=O)N[C@@H](CNc2ccc(C#N)nc2)C2CCCCC2)cc(C)c1F 1875338572 CEIRUUAXKZINFS-NRFANRHFSA-N 394.494 4.500 30 50 GJEA CCOc1cc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)ccc1OC(F)F 6242518 YOLMTYGCHMESMN-YCRREMRBSA-N 384.382 4.769 30 50 GJEA OC1=Nc2cc(C(O)=Nc3ccc4c(c3)OC3(CCCCC3)O4)cnc2SC1 329014546 JMAQXJFYEYTXAB-UHFFFAOYSA-N 397.456 4.843 30 50 GJEA CCOCCCNC(=O)c1cccc(-c2ccc(C3(C#N)CCCC3)cc2)c1 534585934 PDKBPWQYLQEIAE-UHFFFAOYSA-N 376.500 4.845 30 50 GJEA O=C1CCCC2=C1C(c1ccc(OC3CCCC3)cc1)C1=C(CCCC1=O)N2 20512836 CKXQFDLFZICGRU-UHFFFAOYSA-N 377.484 4.709 30 50 GJEA Cc1cc(OCc2cccc(C#N)c2)ccc1NC(=O)/C=C/c1cncs1 2325748755 BGRCDMNRDSFMCE-SOFGYWHQSA-N 375.453 4.554 30 50 GJEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 5105662 DGAWHOGXZQCJGR-QFIPXVFZSA-N 391.427 4.512 30 50 GJEA C=CCCC(=O)N1CCC[C@@H](C(=O)Nc2ccc(-c3cccc(OC)c3)cc2)C1 11843074 FVAPUPDYKUYQMZ-HXUWFJFHSA-N 392.499 4.506 30 50 GJEA C[C@@H]1Cc2sc(NC(=O)C[C@H](n3cccn3)C(F)(F)F)c(C#N)c2[C@H](C)C1 888100894 TXKBRABFAIEEIR-WDMOLILDSA-N 396.438 4.634 30 50 GJEA CCN(CC)c1ccc2cc3c(oc2c1)c(C#N)c(=N)n1c2ccccc2nc31 4074882 FXFIDVQMNRVEGQ-UHFFFAOYSA-N 381.439 4.584 30 50 GJEA in-vitro Cc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3ccc(O)cc3O)n2)cc1 4947458 GFVLRIBJMIPFLR-MFKUBSTISA-N 396.450 4.976 30 50 GJEA C=CCNc1nc2c(s1)c(=O)[nH]c1c2sc2nc(C(F)(F)F)cc(C)c21 20607329 METDAIGCXDYQQE-UHFFFAOYSA-N 396.419 4.673 30 50 GJEA O=C1C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)c2ccccc21 1146706 VTUBDJVJOBEXCE-UHFFFAOYSA-N 385.375 4.636 30 50 GJEA O=C1c2ccccc2C(=O)C1([C@H](c1ccccc1)c1ccc(Cl)cc1)[N+](=O)[O-] 3122289 CDBJYCNMAHXDMA-LJQANCHMSA-N 391.810 4.567 30 50 GJEA C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)CCc1nnc(-c2ccsc2)o1 20149131 BVYULGGVXMECMJ-ROUUACIJSA-N 383.517 4.799 30 50 GJEA CC1(C)OB([C@]23CCN(Cc4ccc5ccc(Cl)cc5n4)C[C@H]2C3)OC1(C)C 1776003041 RNWORKAIOCJCRF-ZHRRBRCNSA-N 398.743 4.946 30 50 GJEA CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2)C[C@@H]1c1ccc(Br)cc1 719750 MRWBTWFATINAKT-UYAOXDASSA-N 399.284 4.768 30 50 GJEA CCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 848126 JKFMTMASPGVSSX-JOCHJYFZSA-N 395.499 4.539 30 50 GJEA CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1O 1156273 NIRPKVHYMIIALH-UHFFFAOYSA-N 388.847 4.572 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O 1857525393 WEMMMOPGBRUKBZ-WSZDHQIXSA-N 392.543 4.823 30 50 GJEA COc1ccc([C@@H]2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2ccc(C)cc2)cc1 1013754 DSZOJVDSGSFRCO-LJQANCHMSA-N 379.456 4.519 30 50 GJEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(SC)cc2)C1=O 5093008 BUIURRTXHXQZTL-LGMDPLHJSA-N 397.521 4.952 30 50 GJEA Cc1ccc(CO/N=C/NC(=O)c2sc(C#N)c(-c3ccccc3)c2C)cc1 6233823 VWUFMMKCXLELGE-UHFFFAOYSA-N 389.480 4.794 30 50 GJEA Cc1ccc(-c2ccc(/C=N/Nc3ccc(Cl)c(C(=O)O)c3)o2)c([N+](=O)[O-])c1 5061290 PGNPQLCKAMKNMU-UFFVCSGVSA-N 399.790 4.961 30 50 GJEA CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 19638897 NQNCFIHPJIKZID-GOSISDBHSA-N 393.405 4.625 30 50 GJEA CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cn1 147168091 LNURYWGKYJSNOL-ACNJKBJRSA-N 396.575 4.869 30 50 GJEA Cc1nnc(SCc2ccc(Br)cc2)n1/N=C/c1ccccc1 953198 GAHVQQWDYWPZKL-YBFXNURJSA-N 387.306 4.524 30 50 GJEA CSc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 19772524 QYHKMOWXOGHZDZ-OAQYLSRUSA-N 397.540 4.862 30 50 GJEA CCc1sc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1Br 19806058 VKMRYRUAJUXGML-UHFFFAOYSA-N 376.323 4.858 30 50 GJEA CNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 21722270 CTCOHFQGKYEJMD-LJQANCHMSA-N 381.501 4.704 30 50 GJEA CCn1ccc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)n1 1857525413 CWICEVOQFOQFIA-XUJMRTBMSA-N 396.575 4.869 30 50 GJEA C=CCSc1nnc2c(n1)O[C@H](c1ccccc1OCC)Nc1ccccc1-2 2073842 UIIAGRHSFBAUBC-LJQANCHMSA-N 392.484 4.719 30 50 GJEA CC(C)(C)c1ccc(C(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2)cc1 203595922 XZLWJBORFAPQRA-UHFFFAOYSA-N 379.309 4.536 30 50 GJEA O=C1CCCC2=C1[C@@H](c1ccncc1)Nc1ccc(C(=O)c3ccccc3)cc1N2 5101075 WKZHWVVOJYBIEA-XMMPIXPASA-N 395.462 4.898 30 50 GJEA Cc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccncc2)cc1 1088259 KHORAGPXTSKYNS-UHFFFAOYSA-N 383.480 4.802 30 50 GJEA CCn1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n1 118921957 FIYXFGTYJVDMTO-YYPFPMMCSA-N 394.559 4.789 30 50 GJEA CCn1ccc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)n1 253534497 CWICEVOQFOQFIA-UAJRSWCBSA-N 396.575 4.869 30 50 GJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(Cl)c1 815903 ABOQERGRBXORKG-FOPRYUNUSA-N 396.874 4.571 30 50 GJEA CCOc1cccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)c1O 2322386 FWLQHCRMECDWCN-LPYMAVHISA-N 396.516 4.892 30 50 GJEA Brc1ccc(/C=N\CC/N=C\c2ccc(Br)cc2)cc1 261507663 KWBCCHOPTKQWPN-YZLQMOBTSA-N 394.110 4.750 30 50 GJEA COCCCC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)c(C#N)c1 464275927 PRAPXHIOBMOYOT-UHFFFAOYSA-N 378.350 4.734 30 50 GJEA CC(=O)Nc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 815817 IVNSJZPEUBLDLA-JOCHJYFZSA-N 375.472 4.867 30 50 GJEA C=CCc1cccc2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c(=O)oc12 1201482 LEVLCKGCJBYEMN-UHFFFAOYSA-N 390.464 4.586 30 50 GJEA C=CC[C@H]1CC(C)=C[C@@H](CC=C)N1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F 13633673 HEGHOPOVQNLTNF-HZSPNIEDSA-N 389.355 4.722 30 50 GJEA C=CCOc1ccccc1CN(CC)C(=O)c1cccc(NC(=O)C(C)C)c1 55119215 QHBKXCSJSXUNCW-UHFFFAOYSA-N 380.488 4.508 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118914422 ACQJQYXDUPWECK-OGSBAEABSA-N 394.559 4.615 30 50 GJEA biogenic C=CCNc1ncnc2sc(C(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c(C)c12 101271054 AVZIPIJAGGFRHH-SZNDQCEHSA-N 384.549 4.638 30 50 GJEA Cc1ccnc(C)c1N=C(O)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 328595331 RIPCEQJBPABNRO-LJQANCHMSA-N 387.483 4.992 30 50 GJEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccn1 8994650 AUFUBISYHZBJFO-QFIPXVFZSA-N 375.472 4.635 30 50 GJEA Cc1ccc(COc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2)cc1 33961035 HOUZPZVLOBVCRY-HZHRSRAPSA-N 381.545 4.705 30 50 GJEA N#Cc1ccccc1CN1CCC(CCC(=O)NCc2cccc(Cl)c2)CC1 95510084 BDHIDLHXBBRDIF-UHFFFAOYSA-N 395.934 4.520 30 50 GJEA Cc1ccccc1[C@H](C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O 100007320 NQAAYHFDCUETDW-FQEVSTJZSA-N 382.500 4.854 30 50 GJEA C=C(CNC(=O)c1cnc(N[C@@H](C)c2cccnc2)c(Cl)c1)c1ccccc1 1875258887 MKCUUPYFVOEZDR-INIZCTEOSA-N 392.890 4.746 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(C)o1 675617 PPTGZLJDDUQLIG-HXOBKFHXSA-N 391.467 4.513 30 50 GJEA Cc1ccc(C(C)C)c(OCCOc2ccc(Cl)cc2/C=N/n2cnnc2)c1 2878701 BVQGRWBZFWNIFF-BRJLIKDPSA-N 398.894 4.703 30 50 GJEA Cc1ccccc1-c1cc(NCc2cn(CCC#N)nc2-c2ccccc2)n(C)n1 124965811 PCQDMFJRUFHYPE-UHFFFAOYSA-N 396.498 4.785 30 50 GJEA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC(=O)[C@@]12C 257347518 KDKHHTADLRSZAE-GFDJLBNKSA-N 386.532 4.814 30 50 GJEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cccc(Cl)c2)C1=O 4549486 ZYCSAQSDCDMLPS-VBKFSLOCSA-N 385.872 4.884 30 50 GJEA Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1B1OC(C)(C)C(C)(C)O1 169988258 ATTNKONWSRSBKY-UHFFFAOYSA-N 393.336 4.844 30 50 GJEA C[C@@H]1[C@@H]2CC=C[C@]23[C@H](C(=O)[C@H]2O[C@@]23CCCCOCc2ccccc2)C1(C)C 257358231 SIFZLKWSWHAPRA-FSXNOMCWSA-N 380.528 4.948 30 50 GJEA Cc1nn2c(c1-c1ccccc1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccnc1 4413874 FXTKIKMKAFDASX-QFIPXVFZSA-N 384.483 4.912 30 50 GJEA C[C@H]1[C@@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@@H](C)[C@]1(O)C#Cc1ccccc1 239309387 HMVLFUWQWMPWKQ-WPMLWAHBSA-N 395.546 5.469 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O 253508405 IEHDXOQKCITCEQ-SMJZZXNVSA-N 396.575 4.695 30 50 GJEA COc1cccc(C(=O)Nc2ccccc2Sc2nc(C)cc(C)c2C#N)c1 1389890 SZFHQOKTALGVLB-UHFFFAOYSA-N 389.480 4.982 30 50 GJEA O=C1C[C@@H](c2c(F)cccc2Cl)C2=C(C[C@@H](c3cccs3)CC2=O)N1 6819933 SUIIIZVBPOGQSX-MNOVXSKESA-N 375.852 4.545 30 50 GJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1 13285551 SOOUXRWBMLGTFX-IBGZPJMESA-N 387.907 4.897 30 50 GJEA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C#N)C1 17078957 XXZMGUWKZQIIBU-BMFZPTHFSA-N 386.517 4.520 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 135643508 IEHDXOQKCITCEQ-VMEUJQEFSA-N 396.575 4.695 30 50 GJEA N#Cc1ccccc1-c1ccc(C(=O)NCc2cc(O)ccc2C(F)(F)F)cc1 2325811427 YTRFRWUNCMCXSN-UHFFFAOYSA-N 396.368 4.880 30 50 GJEA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(F)c2)C2=C(CCCC2=O)N1 758099 XPVPHQJRVKNJQO-QFIPXVFZSA-N 391.442 4.537 30 50 GJEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@@H](c3ccc(F)cc3)[C@@H]1CC2 4577968 LXNDLNJERAGOBV-GLKBCMMNSA-N 378.447 4.651 30 50 GJEA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C(C)=O)C[C@H](C)[C@@H]4[C@H]3C[C@@H]3O[C@@]32C1 252430865 PERLHPJYXISCGQ-HMEAXAISSA-N 388.548 4.543 30 50 GJEA Cc1c(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cnn1C 253369580 FEOGWSYHLNRMLI-KNSWVSLVSA-N 396.575 4.695 30 50 GJEA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC=C(/C(C)=N/O)[C@@]4(C)CC(=O)[C@H]32)C1 257350574 YOBSLFBDKZYMSB-HMITWGHXSA-N 387.520 4.526 30 50 GJEA C[C@H](NCC(=O)N1c2ccccc2CCc2ccccc21)c1ccc(C#N)cc1F 2325748812 XWDVPXXUDVLPHU-KRWDZBQOSA-N 399.469 4.811 30 50 GJEA C=CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccncc1 1077448 JEINWXUMIYJSLK-UHFFFAOYSA-N 376.407 4.837 30 50 GJEA O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 5491364 YLKOBVNYPQWUOJ-LJQANCHMSA-N 390.826 4.518 30 50 GJEA CCOc1ccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19849960 DWDOMJBBEXWSCY-SZXQPVLSSA-N 399.538 4.826 30 50 GJEA CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@]21C 257357573 OXWLMZDKQLXEFS-GHLQQYEYSA-N 387.520 4.670 30 50 GJEA C#CCCC1(CCC(=O)Nc2cccc(-c3cn4c(n3)[C@@H](C)CCC4)c2)N=N1 1875368582 BWVRIKNDGLTENI-INIZCTEOSA-N 375.476 4.742 30 50 GJEA O=C1ON=C(c2ccccc2)/C1=C/C=C/C=C/c1c(-c2ccccc2)noc1O 25763107 NEDZCQDBZLHEGJ-UFRBDIPQSA-N 384.391 4.504 30 50 GJEA Cc1ccc(-c2nc(N/N=C/c3ccccc3[N+](=O)[O-])c3ccccc3n2)cc1 4989726 VOJQDEFGADZOJT-OEAKJJBVSA-N 383.411 4.959 30 50 GJEA N#CCc1cccc(-c2nc(C3(c4cccc(Br)c4)CC3)no2)c1 442687220 IOUQMYZMYOCZIR-UHFFFAOYSA-N 380.245 4.645 30 50 GJEA N#CC1(c2ccc(-c3cccc(C(=O)NC[C@@H]4CCCCO4)c3)cc2)CCCC1 534579035 FSBPXZMSPBCQKW-QHCPKHFHSA-N 388.511 4.988 30 50 GJEA CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F 6782993 RTOFPBISSYAWMV-HXUWFJFHSA-N 381.447 4.984 30 50 GJEA Clc1ccccc1CN1CCN(/N=C/c2cccc(Cl)c2Cl)CC1 19419390 LRXTUODYFGSZOW-WSDLNYQXSA-N 382.722 4.799 30 50 GJEA CCC/C(O)=N/[C@@H]1CCCN(C(=O)C2(c3ccc(OC)cc3)CC3(CCC3)C2)C1 328987561 HIWOWNSMHHOFHA-LJQANCHMSA-N 398.547 4.645 30 50 GJEA CC1(C)CN(C(=O)c2cccc(N=C(O)[C@@H]3Cc4ccccc4O3)c2)[C@@H]1C1CC1 329628399 UQFVQALUHIOACW-LEWJYISDSA-N 390.483 4.539 30 50 GJEA CCCOc1ccc(/C=N/n2c(-c3cccc(OCC)c3)n[nH]c2=S)cc1 5892772 BCKAFMORSAZSIL-KGENOOAVSA-N 382.489 4.677 30 50 GJEA OC(C#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 1642315 CPXHDGJIYPGMMZ-UHFFFAOYSA-N 390.482 4.862 30 50 GJEA in-vitro Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O)c(Cl)c3)S2)cc1Cl 15016582 UHWAVTQWCUEJMR-CHHVJCJISA-N 379.268 4.899 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]2(C)C1=O 225349913 BCCCZZPVWYISIP-SSDHXLQOSA-N 376.500 4.553 30 50 GJEA Cc1ccccc1OCc1nnc(S[C@H]2CC[C@H](C#N)C2)n1-c1ccccc1 430106398 NJNDJKNPOJTEKR-HKUYNNGSSA-N 390.512 4.939 30 50 GJEA CC(C)(C)C[C@H](NC(=O)CC1=C(c2ccccc2)CCC1=O)c1cccnc1 827801392 ANUQINAANLIRII-NRFANRHFSA-N 376.500 4.882 30 50 GJEA C=CCn1c([C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)n[nH]c1=S 5408165 LWEQEROUIGYVFW-ZDUSSCGKSA-N 385.320 4.561 30 50 GJEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2OC)C[C@H]1c1ccc(CC)cc1 170618901 FKNFFENXZNCHTK-REWPJTCUSA-N 378.468 4.577 30 50 GJEA COc1cccc(/C=N/Nc2nc(-c3ccc(C)cc3)nc3ccccc23)c1O 4989850 QDMSYJKUCGTBRF-ZVHZXABRSA-N 384.439 4.765 30 50 GJEA CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C#N)C1 17078959 XXZMGUWKZQIIBU-KBMXLJTQSA-N 386.517 4.520 30 50 GJEA CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3cnn(C)c3)C[C@@H]12 230138038 FVOFOTKYRCADHJ-FIQBQGCRSA-N 390.527 4.938 30 50 GJEA Cc1c(-c2cc(C#N)c(C#N)cc2O)c(-c2ccccc2)nn1-c1ccccc1 257540492 QDWNKGJRXDFVDT-UHFFFAOYSA-N 376.419 4.964 30 50 GJEA Cc1c(/C=C2/C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cnn1C 1857525030 WKIGFFFJAUQISK-DIOMAIFRSA-N 394.559 4.615 30 50 GJEA COc1ccccc1N1CCN(/N=C\c2cccc(Oc3ccccc3)c2)CC1 4482738 ROULWRMXSWNHGI-PLRJNAJWSA-N 387.483 4.644 30 50 GJEA O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)Oc2ccccc21 215254038 RVIFXHJUCROCIG-QPEQYQDCSA-N 396.034 4.533 30 50 GJEA COc1ccc(NC(=O)c2ccccc2Sc2ccccc2C#N)cc1OC 1157450 JTZHODUOFYNZJN-UHFFFAOYSA-N 390.464 4.979 30 50 GJEA CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(C)cc2)C1=O 4607946 ZZZBDLZDXNUDAV-AQTBWJFISA-N 379.481 4.847 30 50 GJEA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)C[C@@H](C)CC(=O)O)c2C#N)C1 17077061 SLLIMDPWZIWDTH-OLZOCXBDSA-N 376.522 4.600 30 50 GJEA N#Cc1c(N)nc2c(c1-c1ccc(COc3ccc(F)cc3F)o1)CCCCC2 20601953 AMIABWAAHSHIIN-UHFFFAOYSA-N 395.409 4.922 30 50 GJEA Cc1oc(C2CCN(c3ncc(C#N)cc3Cl)CC2)nc1-c1ccccc1 170642992 FFTRXVKPJJMZMS-UHFFFAOYSA-N 378.863 4.954 30 50 GJEA CCOC(=O)[C@H]1C(=O)C=C(c2ccc(N(CC)CC)cc2)C[C@H]1c1cccs1 225509759 SSNPGHCRNIYLNL-SIKLNZKXSA-N 397.540 4.914 30 50 GJEA N#Cc1ccc(OC(=O)c2nc(SCc3ccccc3)ncc2Cl)cc1 4810082 LSMBQCSMFRYVAT-UHFFFAOYSA-N 381.844 4.513 30 50 GJEA COc1ccc2c(c1)CCC/C2=N\Nc1ncnc2sc3c(c12)CCCC3 5720940 JMDQBKXTXMBXNV-JJIBRWJFSA-N 378.501 4.731 30 50 GJEA O=C1C[C@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1 6819488 LOVQJKOPYRPUKU-IUODEOHRSA-N 386.278 4.998 30 50 GJEA C=C(C)COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1 12379178 VWYYFXVKBNCBMZ-UHFFFAOYSA-N 378.472 4.520 30 50 GJEA CCOc1ccccc1C=Nn1c(S)nnc1-c1ccc(C(C)(C)C)cc1 239173726 ONMNLXSARRAYGC-UHFFFAOYSA-N 380.517 4.812 30 50 GJEA CCOc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1 2366555 UXCILHKQXKKNLU-KEBDBYFISA-N 393.299 4.822 30 50 GJEA O=C1SC(SCc2ccccc2Cl)=N/C1=C\c1ccc2c(c1)OCO2 4660205 ZNWYXVWWMOIAPK-AUWJEWJLSA-N 389.885 4.972 30 50 GJEA O=C1C[C@@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1 6819487 LOVQJKOPYRPUKU-WFASDCNBSA-N 386.278 4.998 30 50 GJEA C#CCCC1(CCC(=O)N2CCCC[C@@H]2c2ncc(-c3cccc(F)c3)[nH]2)N=N1 2325886095 NMBLUUHQBQLHDK-LJQANCHMSA-N 393.466 4.625 30 50 GJEA O=C1/C(=C/c2ccccc2)S/C(=N/N=C/c2ccccc2)N1c1ccc(O)cc1 5023695 GRQMLRODXXCTDZ-WLIBWIEMSA-N 399.475 4.903 30 50 GJEA CC1(C)CC2=NC3=C(C(=O)c4ccccc43)[C@@H](c3ccc(O)c(O)c3)C2=C(O)C1 1776111772 PDTRBMZZDWPJRY-IBGZPJMESA-N 387.435 4.876 30 50 GJEA COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1OC 5137510 BJPRJOUOTIAMCN-OAQYLSRUSA-N 378.472 4.926 30 50 GJEA CCCCCCCC[S@@](=O)C[C@H](CO)[S@@](=O)CCCCCCCC 196096696 POEADAGXPOJBRC-IEXUWNMDSA-N 380.660 4.566 30 50 GJEA COc1ccc(C2=NN([C@H](C#N)c3ccccc3O)[C@H](c3ccccc3)C2)cc1 229989368 BCIUBXDTQNXTMB-XZOQPEGZSA-N 383.451 4.817 30 50 GJEA C#Cc1ccc(-c2nc(-c3ccc(C#C)cc3)nc(-c3ccc(C#C)cc3)n2)cc1 1848350153 SSAOTGYMADTRMZ-UHFFFAOYSA-N 381.438 4.817 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl 628816 FBWHXZKYRMUSBU-KRWDZBQOSA-N 394.298 4.770 30 50 GJEA C=CCc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)cc(OC)c1O 1159560 DEPOIGZNVNPBTF-PDGQHHTCSA-N 397.521 4.844 30 50 GJEA CCOc1cc(/C=N/Nc2nc3ccccc3s2)cc(Br)c1O 4611108 BEUQMERLTOMYPO-GIJQJNRQSA-N 392.278 4.609 30 50 GJEA COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cccc(C)c1 9331737 XGYUZOJFTRLYJJ-JOCHJYFZSA-N 399.446 4.787 30 50 GJEA Cc1cc(N/N=C/c2cc(Cl)cc(Cl)c2O)nc(-c2ccccc2O)n1 4595787 PEGCHCPTPNGBHM-ZVBGSRNCSA-N 389.242 4.616 30 50 GJEA COc1ccc(-c2ccc(C#N)c(SCc3ccccc3[N+](=O)[O-])n2)cc1 1125947 ORIBSUUGCGHGJT-UHFFFAOYSA-N 377.425 4.829 30 50 GJEA CCOc1ccc(Nc2oc(/C=C/c3ccc(OC)c(OC)c3)nc2C#N)cc1 6870461 ROUZUZPVKJEIOD-WUXMJOGZSA-N 391.427 4.876 30 50 GJEA C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)SC1=S 1182860 QUBFPSQSFSVIKN-CPNJWEJPSA-N 381.522 4.961 30 50 GJEA Cc1cc(NC2=C(Cl)C(=O)c3ccccc3C2=O)ccc1Br 5212279 ANEOQBXRLRQKND-UHFFFAOYSA-N 376.637 4.699 30 50 GJEA CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccc(Cl)cc1 100005444 HMCVPYZKNPOFMW-QJOMJCCJSA-N 395.875 4.654 30 50 GJEA C#CCCC1(CCC(=O)Nc2ccc(C34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)cc2)N=N1 1875382356 YUAVWCUZHJAIBX-YUOVDFJASA-N 391.515 4.564 30 50 GJEA C=CCSc1nnc2c(n1)O[C@@H](c1cc(C)ccc1C)Nc1ccccc1-2 2977957 HBXGCXOECPOJOV-IBGZPJMESA-N 376.485 4.937 30 50 GJEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccc(OCc2ccccc2)cc1 4912532 CRZAQXXQDIVSHC-LJQANCHMSA-N 375.468 4.512 30 50 GJEA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC(=O)[C@]12C 257359228 ZBOSYSDRXVXLAH-KGJNOIFKSA-N 386.532 4.526 30 50 GJEA C=CCn1c(SCc2ccc(OC)cc2)nc2sc3c(c2c1=O)CCCC3 731756 WUMWAZDIQQHIFR-UHFFFAOYSA-N 398.553 4.824 30 50 GJEA C=CCNC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(Cl)cc1Cl 2182473 LEJHWQUSZPPCGT-UHFFFAOYSA-N 383.662 4.815 30 50 GJEA CCCCOc1ccccc1[C@H]1C(C(=O)OCCC)=C(C)NC2=C1C(=O)CCC2 4062266 DMJCQAHDJXLIBS-QFIPXVFZSA-N 397.515 4.787 30 50 GJEA CCCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 4914084 IBVAVDLBBWNPKN-NVXWUHKLSA-N 381.497 4.541 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccs1 20069023 FXDQHRSFDNDGEB-ZHRRBRCNSA-N 393.508 4.673 30 50 GJEA C[N@+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CC[C@H](c2ccccc2)C1 239415464 UNBTXRCODKXEEN-IADCTJSHSA-N 394.538 4.931 30 50 GJEA C=C(C)COc1ccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1 1192199 NQHYYAXIYVQXEN-ZDLGFXPLSA-N 398.256 4.749 30 50 GJEA C=CCNC(=O)c1sc2nc(C)c(Cl)c(C)c2c1NC(=O)c1ccccc1 4694327 DMVVYUDZIQFRIJ-UHFFFAOYSA-N 399.903 4.735 30 50 GJEA C=CCn1c(-c2c(-c3ccccc3)ncn2CCc2c[nH]cn2)nc2ccccc21 67739964 XWTZJFQYINASFR-UHFFFAOYSA-N 394.482 4.719 30 50 GJEA C=C(C)COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc1 217674585 FWCNBUOPZRGCBB-GOSISDBHSA-N 390.435 4.952 30 50 GJEA biogenic CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1Cl 2063653 KQACTXOQXYZGMZ-GOSISDBHSA-N 394.298 4.915 30 50 GJEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)Cc1cccc2ccccc12 7720857 DZCQGFCHWRJZSN-UHFFFAOYSA-N 383.451 4.647 30 50 GJEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccccc1OCc1ccccc1 4912500 IHAUYRDVEBMPGN-SFHVURJKSA-N 375.468 4.512 30 50 GJEA O=C(/C=C/Nc1ccc(Br)cc1F)c1ccc(OC(F)F)cc1 2791282 QHGVTFJSPDDHOF-BQYQJAHWSA-N 386.167 4.998 30 50 GJEA O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccccc1)c1ccc(Cl)cc1 5448744 ZPWDWLZETJNNNW-IBGZPJMESA-N 390.826 4.518 30 50 GJEA CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 6782991 RPKYYSHUHVTRFI-HXUWFJFHSA-N 381.447 4.984 30 50 GJEA C=C(C)CNC(=O)c1ccc(OC2CCN(CC(C)(C)C)CC2)c(Cl)c1 12577200 PMFHBXSFFDOLGC-UHFFFAOYSA-N 378.944 4.535 30 50 GJEA Cc1cccc(NC(=S)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)c1 4231436 BIPDSTQIZJAIDY-FYJGNVAPSA-N 395.509 4.596 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccs1 20069015 FXDQHRSFDNDGEB-KSFYIVLOSA-N 393.508 4.673 30 50 GJEA COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1 4794500 OFGWVCYNRCAZNO-QFIPXVFZSA-N 391.467 4.667 30 50 GJEA O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccccc1)C1=C(N2)c2ccccc2C1=O 8643123 BNDQYLKVTPGPEK-ZHRRBRCNSA-N 393.442 4.975 30 50 GJEA C=CCCC(=O)N1CCOc2c(cc(-c3ccc(SC)cc3)cc2OC)C1 12164404 PNUJGTOXQULTNQ-UHFFFAOYSA-N 383.513 4.771 30 50 GJEA N#CC1(c2cccc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)c2)CC1 2325820940 FMDWBPHOPDHFBD-UHFFFAOYSA-N 380.875 4.579 30 50 GJEA COc1ccc(CN(C(=O)c2cn(CCCC#N)c3ccccc23)C2CC2)cc1 443919535 AACSINZWQFVBDV-UHFFFAOYSA-N 387.483 4.758 30 50 GJEA CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])cc1 1429049 KJXTTYFXPCCXLA-UHFFFAOYSA-N 395.455 4.995 30 50 GJEA CN(C)N1C(=O)C[C@@H](c2cccc(Cl)c2)C2=C1C[C@H](c1ccccc1)CC2=O 1430125 GEDIGHQFKFPADZ-HKUYNNGSSA-N 394.902 4.533 30 50 GJEA CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 9334897 UMMXHDYYNUEJMI-IBGZPJMESA-N 399.874 4.727 30 50 GJEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1coc(COc2cccc3cnccc23)n1 208010242 DHGMTECYGYASCQ-WMZOPIPTSA-N 389.455 4.537 30 50 GJEA CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc([N+](=O)[O-])cc2)cc1 2234307 UXYIWZHCDKVEKE-UDWIEESQSA-N 381.461 4.696 30 50 GJEA C=CCCC(=O)N(Cc1ccco1)Cc1cc2ccc(F)cc2nc1N(C)C 14882733 XKOHBCMRCHMZKX-UHFFFAOYSA-N 381.451 4.528 30 50 GJEA Cc1c(/C=C2/C[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cnn1C 253534549 SGZGWFBJNFOJSO-XAAVBKAUSA-N 392.543 4.823 30 50 GJEA CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(C)c2)C2=C(CCCC2=O)N1 1213247 YCUCXSHNLIMCRP-QFIPXVFZSA-N 379.500 4.839 30 50 GJEA CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C\c2cccs2)C1=O 5093075 HROONLUVFVPGKA-UVTDQMKNSA-N 391.901 4.945 30 50 GJEA CCn1c2ccccc2c2cc(/C=N/n3c(S)nnc3-c3ccncc3)ccc21 1251435 GEJMERPBUQTHLQ-ZVHZXABRSA-N 398.495 4.639 30 50 GJEA CC1(C)Cc2c(C#N)c(SCc3ccccc3)nc(N3CCCC3)c2CO1 12384530 YCAMZPHDIUODMU-UHFFFAOYSA-N 379.529 4.697 30 50 GJEA C=C(C)COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)OC(C)(C)CC4=O)cc1 217855163 WGBWYZABVAWPMX-GOSISDBHSA-N 392.451 4.826 30 50 GJEA biogenic COc1ccc(C(=O)/C=C/Nc2ccc(Br)c(C)c2)cc1OC 870858 MXGVZGQGCLTWAA-CMDGGOBGSA-N 376.250 4.583 30 50 GJEA CC(C)(C)[C@H]1CCc2onc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2C1 2803025 ALRWEZICRUXVCF-LBPRGKRZSA-N 383.517 4.890 30 50 GJEA N#Cc1ccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)c(F)c1 2865926 BYEXETAIPCWSEI-UHFFFAOYSA-N 387.439 4.904 30 50 GJEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccncc1 8997272 QGYBWQPLEKORIJ-JOCHJYFZSA-N 375.472 4.635 30 50 GJEA C=CCCC(=O)N1CCOc2c(cc(-c3cnc4ccccc4c3)cc2OC)C1 11881519 XMTJLHDDMMHDPB-UHFFFAOYSA-N 388.467 4.598 30 50 GJEA C=CCOc1ccccc1CN[C@H](C)c1cnn(-c2ccc(F)cc2F)c1C 12090415 YNRFBPQDRNCSIS-OAHLLOKOSA-N 383.442 4.875 30 50 GJEA N#CCc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1 19596572 BJVSVUBVAHJRPL-UHFFFAOYSA-N 381.479 4.563 30 50 GJEA C/C(=N\Nc1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)C(F)F)cc1 1875252985 VHHKWYSPAAWSOG-LSHDLFTRSA-N 392.349 4.538 30 50 GJEA Cc1cc(C)c(C#N)c(SCC(=O)N(Cc2ccccc2)c2ccccc2)n1 1422525 DJCUHJADSQCSGW-UHFFFAOYSA-N 387.508 4.896 30 50 GJEA Sc1nnc(-c2ccccn2)n1/N=C/c1c2ccccc2cc2ccccc12 5450691 UHHJIXZUCRCRBM-ZVHZXABRSA-N 381.464 4.817 30 50 GJEA O=C1C[C@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1 6819493 ATHZXWFSPZNSGM-XJKSGUPXSA-N 386.278 4.998 30 50 GJEA CCN(CC)/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 16511903 ZJEHSBFLQDLOSD-FXBPSFAMSA-N 390.827 4.500 30 50 GJEA C=CCN1C(=O)/C(=C\c2cccc(OCc3ccc(C)cc3)c2)SC1=S 1181642 GSXZQIJLBFSHJG-CPNJWEJPSA-N 381.522 4.961 30 50 GJEA CC1(C)OB(c2ccc(Oc3ccc(C#N)c(C(F)(F)F)c3)cc2)OC1(C)C 223060592 LPVWDKKMHFYREI-UHFFFAOYSA-N 389.182 4.669 30 50 GJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1Cl 2063652 KQACTXOQXYZGMZ-SFHVURJKSA-N 394.298 4.915 30 50 GJEA CCn1nccc1/C=C1\C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1=O 252467523 PROOCHLOKDKNMI-SNCNPINWSA-N 376.500 4.727 30 50 GJEA C[C@H]1CN(C(=S)N[C@H]2C[C@H]3CC[C@H]2C3)/C(=N/c2ccc(Cl)cc2)S1 253418801 MISJPDSZSDSRCA-OZBNCAPLSA-N 379.982 4.828 30 50 GJEA C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1cccc(C)c1 2847242 GMLZWNQFRFQXKT-UHFFFAOYSA-N 392.528 4.787 30 50 GJEA Cc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccccc2)n1-c1ccc(Cl)cc1 4990320 UINJDJFKOSZOHR-AFUMVMLFSA-N 390.874 4.763 30 50 GJEA O=C(Nc1nccs1)c1ccccc1/N=C/c1ccc(Br)cc1 2796098 NUAHIJJUWCBRDD-RGVLZGJSSA-N 386.274 4.909 30 50 GJEA O=C1C2=C(Nc3nn(-c4ccccc4)c(O)c3[C@@H]2c2ccccc2)c2ccccc21 5650142 QPJUSYHJULNTSS-LJQANCHMSA-N 391.430 4.743 30 50 GJEA COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 18142408 ZSWVNGUXNIFYOR-QFIPXVFZSA-N 378.472 4.926 30 50 GJEA CC1(C)CC2=NC3=C(C(=O)c4ccccc43)[C@H](c3ccc(O)c(O)c3)C2=C(O)C1 1776111773 PDTRBMZZDWPJRY-LJQANCHMSA-N 387.435 4.876 30 50 GJEA CCCCCCCCCc1nc2sc3c(c2c(=O)n1N)C[C@@H](C(C)C)OC3 1794012 WKLMFDNNQJQASL-INIZCTEOSA-N 391.581 4.562 30 50 GJEA Cc1ccc(CN2CCN(/N=C/c3cccc(Cl)c3Cl)CC2)c(C)c1 20190832 QRQXJYGFYFRKFK-YDZHTSKRSA-N 376.331 4.762 30 50 GJEA C[C@H]1C[C@H](C)CN(c2oc(COc3ccc(Cl)cc3Cl)nc2C#N)C1 1050043 DCDJALLPZSXOCH-RYUDHWBXSA-N 380.275 4.914 30 50 GJEA C=CCSc1nnc2c(n1)O[C@H](c1ccc(CC)cc1)Nc1ccccc1-2 2073844 QFWZLGJCDRSOFL-LJQANCHMSA-N 376.485 4.882 30 50 GJEA C[C@@H]1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C#N)C1 2734407 KQKNQVWCEGTKNT-SNVBAGLBSA-N 375.291 4.759 30 50 GJEA N#Cc1c(NC(=O)c2ccc(Br)s2)sc2c1CCCCC2 4749319 NXNJCDYFISOFLK-UHFFFAOYSA-N 381.320 4.965 30 50 GJEA C/C(=N\Nc1nnc2c(n1)[nH]c1ccccc12)c1ccc2c3c(cccc13)CC2 4996163 LANIFXHBLJPMOH-LGJNPRDNSA-N 378.439 4.594 30 50 GJEA C=CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(CC)s3)nc21 20605580 KRGYOJHXGTYORJ-UHFFFAOYSA-N 397.447 4.950 30 50 GJEA O=C(O)c1cc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)ccc1Cl 5090770 HPANKOAMAZQKDA-SRZZPIQSSA-N 399.859 4.619 30 50 GJEA O=C1C[C@H](C(O)=NNc2ccccc2C(F)(F)F)CN1C1CCCCCC1 328589635 ACPVPBDVUMTCPK-ZDUSSCGKSA-N 383.414 4.560 30 50 GJEA CC1(C(=O)NCC2(F)CCCCC2)CCN(c2ccc(Cl)cc2C#N)CC1 1875256858 BLLGINSSGXJXOI-UHFFFAOYSA-N 391.918 4.607 30 50 GJEA O=C1C[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1 6819489 LOVQJKOPYRPUKU-SWLSCSKDSA-N 386.278 4.998 30 50 GJEA CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(SC)cc1 19772440 FAYAZYOTHWAQFX-ZUOKHONESA-N 385.529 4.718 30 50 GJEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccsc2)C2=C(CCCC2=O)N1 19831050 WCNPIFYGIRLLBD-OAQYLSRUSA-N 393.508 4.502 30 50 GJEA C[C@@H]1CN(C(=S)N[C@H]2C[C@H]3CC[C@H]2C3)/C(=N/c2ccc(Cl)cc2)S1 253418800 MISJPDSZSDSRCA-DIDIAPDASA-N 379.982 4.828 30 50 GJEA CC(C)n1cc([C@H]2OCC[C@@H]2C(O)=Nc2ccc(-n3ccnc3)c(Cl)c2)cn1 328615947 BFFXAOJVEOGGKZ-QFBILLFUSA-N 399.882 4.669 30 50 GJEA CCCCOC(=O)NC(Nc1ccccc1F)(C(F)(F)F)C(F)(F)F 2937604 DBPIJYSQAAVAAF-UHFFFAOYSA-N 376.272 4.585 30 50 GJEA CC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc(Cl)cc1 864373 GKPQKDCKSSZERD-VJBWXMMDSA-N 397.902 4.739 30 50 GJEA CCn1c2ccccc2c2cc(/C=N/n3c(S)nnc3-c3cccnc3)ccc21 1252524 DWTZNVYRPZWOBC-ZMOGYAJESA-N 398.495 4.639 30 50 GJEA COc1ccc([C@H]2[C@@H]3CCc4cc(OC)ccc4C3=NN2/C(C)=C\C(C)=O)cc1 4472582 KAODRWOOBOLOMB-HMRSGACVSA-N 390.483 4.520 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccs1 20069021 FXDQHRSFDNDGEB-OPAMFIHVSA-N 393.508 4.673 30 50 GJEA CC(C)(C)OC(=O)N1CCC2(CC=C(B3OC(C)(C)C(C)(C)O3)CC2)CC1 217807391 ZMSGRBDTTJUVSM-UHFFFAOYSA-N 377.334 4.745 30 50 GJEA CC(=Nc1cccc(OC(F)(F)C(F)F)c1)C1C(=O)c2ccccc2C1=O 252463557 CNJJHJWKNIFEHZ-UHFFFAOYSA-N 379.309 4.711 30 50 GJEA N#CC1(c2ccc(-c3cccc(C(=O)NC[C@H]4CCCCO4)c3)cc2)CCCC1 534579034 FSBPXZMSPBCQKW-HSZRJFAPSA-N 388.511 4.988 30 50 GJEA Cc1ccccc1[C@@H]1C[C@H]1C(=O)[C@@H](C#N)C(=O)c1sccc1Br 851107518 LTZNAQLPTKTGAO-BFHYXJOUSA-N 388.286 4.514 30 50 GJEA CCOC(=O)NC(Nc1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F 2937645 PYGHAHPMPQIKEV-UHFFFAOYSA-N 398.225 4.684 30 50 GJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccccc2)cc1 12970180 FWRQXOPINCYDLO-HSZRJFAPSA-N 397.474 4.816 30 50 GJEA CCCCCCCCCCOC(=O)C[n+]1cccc(C(=O)Nc2ccccc2)c1 100857684 RVUOCZXYBSHAFK-UHFFFAOYSA-O 397.539 4.910 30 50 GJEA CCOc1ccc(Br)cc1N=C(S)Nc1ccc(OC)cc1 328590627 XRFKWBSAFYGEPD-UHFFFAOYSA-N 381.295 4.886 30 50 GJEA FC(F)(F)c1ccccc1C=Nn1c(S)nnc1-c1ccc(Cl)cc1 244605519 FAAQSNGKDPHGSA-UHFFFAOYSA-N 382.798 4.788 30 50 GJEA C=CCN(C(=O)c1ccc(Cl)cc1Cl)c1nnc(-c2ccncc2)s1 801879 URNHNMQHRWPBPS-UHFFFAOYSA-N 391.283 4.740 30 50 GJEA CCN(CC)C(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N 1087454 NZKOOBXCIIKYDJ-UHFFFAOYSA-N 399.463 4.661 30 50 GJEA C=CCSc1nnc2c(n1)O[C@@H](c1ccccc1Cl)Nc1ccccc1-2 2874113 DWGYGBPQDSIWBY-KRWDZBQOSA-N 382.876 4.973 30 50 GJEA N#Cc1ccccc1Sc1ccccc1C(=O)NCCOCc1ccccc1 3003242 VPKOQHHFEICFMC-UHFFFAOYSA-N 388.492 4.656 30 50 GJEA C=C(Cl)COc1nc2cc(F)ccc2cc1CN[C@@H](C)c1nccs1 19145786 AXJJLKRFLDGKEX-LBPRGKRZSA-N 377.872 4.813 30 50 GJEA Cc1ccccc1OCc1nnc(S[C@@H]2CC[C@H](C#N)C2)n1-c1ccccc1 430106401 NJNDJKNPOJTEKR-PKOBYXMFSA-N 390.512 4.939 30 50 GJEA COc1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)c(OC)c1 870012 TWLKBBQOYOWZPI-DEOSSOPVSA-N 386.451 4.925 30 50 GJEA Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1 4794481 IHJZWZNTXRYAMA-QFIPXVFZSA-N 375.468 4.967 30 50 GJEA CN(C)Cc1cccc(Cn2ccnc2-c2ccc(-c3ccccc3C#N)o2)c1 1857678125 SUYKWCFRPFERKG-UHFFFAOYSA-N 382.467 4.792 30 50 GJEA C#CC[C@H](CC(=O)N[C@H](Cc1ccccc1)Cc1cccnc1)c1ccccc1 1875334342 KMARNBZOPMCDMD-JWQCQUIFSA-N 382.507 4.549 30 50 GJEA OC(CC#CCN1CC[C@@H](c2ccccc2)C1)(c1ccccc1)c1ccccc1 1809690 WVMZKWJXFUPLNC-XMMPIXPASA-N 381.519 4.806 30 50 GJEA Cc1c(CCC(C)C)c(NCCCN(C)C)n2c(nc3ccccc32)c1C#N 4115364 PTQHXRWTOSMXQG-UHFFFAOYSA-N 377.536 4.620 30 50 GJEA CCCSC1=N/C(=C\c2cc(Cl)c(OC(C)=O)c(OCC)c2)C(=O)S1 4907037 ZMVGBSXQEHNULF-JYRVWZFOSA-N 399.921 4.778 30 50 GJEA O=S1(=O)CC/C(=N\Nc2c(Cl)cc(Cl)cc2Cl)c2ccsc21 5705305 WRVHSCJOLVWSBX-GZTJUZNOSA-N 395.720 4.702 30 50 GJEA C=C(C)COc1ccc(CNCc2cn3c(C)c(C)sc3n2)cc1OCC 55226372 MESFSIDUNKGFHN-UHFFFAOYSA-N 385.533 4.656 30 50 GJEA N/C(=N/OCc1csc(Cc2ccc(Cl)cc2)n1)c1ccc(F)c(F)c1 170614850 FLJNHOKHWMBGDB-UHFFFAOYSA-N 393.846 4.503 30 50 GJEA COc1cccc(CN(C(=O)Nc2ccc(C#N)cc2)C2CCCC2)c1OC 299803173 ZDSKTQOQNAUFFK-UHFFFAOYSA-N 379.460 4.552 30 50 GJEA C=CCOc1ccccc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 55292256 CFABMAAWTPNUGP-UHFFFAOYSA-N 376.422 4.592 30 50 GJEA Cc1sc(NC(=O)c2cc3ccccc3oc2=O)c(C#N)c1-c1ccccc1 1002566 QGJVXZSGAKTFMQ-UHFFFAOYSA-N 386.432 4.954 30 50 GJEA Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1ccc(Br)s1 5649596 HPWBWQVVORBQKS-FRKPEAEDSA-N 399.726 4.593 30 50 GJEA Cc1c(-c2ccccc2)oc2c(C(=O)N[C@@H]3CCCC[C@H]3C#N)cccc2c1=O 855556441 XNHODCFHIPIMLU-FXAWDEMLSA-N 386.451 4.581 30 50 GJEA N#Cc1nc(-c2ccco2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCCC1 1775976898 RCNJUJLXOOYEMQ-QGZVFWFLSA-N 382.851 4.709 30 50 GJEA COc1ccc([C@H]2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2ccc(C)cc2)cc1 1013753 DSZOJVDSGSFRCO-IBGZPJMESA-N 379.456 4.519 30 50 GJEA N#C[C@@]1(c2ccccc2OCc2ccccc2)CCC(=O)N1Cc1ccccc1 1121023 VOYNLLXRWSXVAE-RUZDIDTESA-N 382.463 4.807 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(C)c(Cl)c1 20109972 TWFKOTXXISPGKI-IBGZPJMESA-N 393.870 4.780 30 50 GJEA CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)C2=C(C[C@H](c3ccco3)CC2=O)N1 1129713 CUMQTBBCRKWYIO-QKKBWIMNSA-N 397.496 4.654 30 50 GJEA C=CCC(O)(CC=C)Cn1cnc(-c2ccccc2)c1-c1ccc(OC)c(O)c1 65384958 XZAHKVYJYZMJHH-UHFFFAOYSA-N 390.483 4.815 30 50 GJEA C[C@H](/N=C(/O)Cc1cccc([N+](=O)[O-])c1)[C@H](c1ccccc1Cl)n1cccn1 328591624 BDAIWROIFOBPGB-VBKZILBWSA-N 398.850 4.622 30 50 GJEA CCc1ccc(NC(=O)C[C@@H]2CC(C(C)=O)=C(C)N(C3CCCCC3)C2=O)cc1 1857526054 DCDLMDKCOSMUFL-IBGZPJMESA-N 396.531 4.622 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC[C@H](O)[C@@]4(C)CC[C@H]32)CC1=O 253505547 YRSVSKDJZCUHAF-ZTXWABQHSA-N 396.575 4.695 30 50 GJEA COc1ccc(CCN(C)CCC[C@]2(C#N)CCCc3ccccc32)cc1OC 5674877 MJJVHEUNIGLTQZ-VWLOTQADSA-N 392.543 4.756 30 50 GJEA Cc1c(/C(O)=N/[C@H]2CCCc3sc(Cl)cc32)cnn1C1CCOCC1 329234306 MPZGHBUQCARCSS-HNNXBMFYSA-N 379.913 4.640 30 50 GJEA CCn1ccc(/C=N/N=C2\CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)n1 390834942 UGOGKQYGBYVZIA-OIFSHSIXSA-N 390.531 4.940 30 50 GJEA CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(C)s2)C2=C(CC(C)(C)CC2=O)N1 4663802 XVBWIKKCCJZGJB-FQEVSTJZSA-N 387.545 4.860 30 50 GJEA CCSC1=N/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)C(=O)S1 4755445 QUMUZKONVPYUMJ-WJDWOHSUSA-N 385.510 4.998 30 50 GJEA O=C1CCCC2=C1[C@@H](c1cccs1)n1nc(SCc3ccccc3)nc1N2 13126969 ZIFVMSBHZOFWCN-GOSISDBHSA-N 394.525 4.654 30 50 GJEA CCc1noc(C)c1C(=O)Nc1sc(C)c(-c2ccc(OC)cc2)c1C#N 13328541 HCRACESYTOBYAV-UHFFFAOYSA-N 381.457 4.715 30 50 GJEA C[C@H]1C[C@@](O)(C#C[C@@]2(O)C[C@@H](C)S[C@@H]3CCCC[C@H]32)[C@H]2CCCC[C@H]2S1 253390145 DDBZWBIFAHSQIQ-UCIUDWLLSA-N 394.646 4.620 30 50 GJEA Cc1ccc(S(=O)(=O)c2nc(Nc3ccccc3C#N)sc2Cl)cc1 1125053 KWJHJPQOVPXFBF-UHFFFAOYSA-N 389.889 4.553 30 50 GJEA aggregator CCCCCCCCn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21 2290478 QGGUXBQGDOIWQP-UHFFFAOYSA-N 393.487 4.715 30 50 GJEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1 4702189 RNHOPYLCDQMCHR-QFIPXVFZSA-N 390.458 4.741 30 50 GJEA Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)c1 5595856 LMKXPOFRUVQPQN-NRFANRHFSA-N 387.410 4.917 30 50 GJEA N/C(=N\c1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cccc(Cl)c1 6925970 STOAZHJPSZRCLM-UHFFFAOYSA-N 397.813 4.936 30 50 GJEA C=C1C[C@H](O)[C@H](/C=C/[C@@H](O)C(C)(C)CCCC)[C@H]1C/C=C\CCCC(=O)O 27640091 WMLGLMGSFIXSGO-YSCGVAMCSA-N 378.553 4.874 30 50 GJEA in-vitro CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 1129704 CUMQTBBCRKWYIO-SPLOXXLWSA-N 397.496 4.654 30 50 GJEA COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C\C(C)=O)[C@@H]1c1ccc(F)cc1 100707967 DVMRNCHNWCMWFX-WQWKFTHLSA-N 378.447 4.651 30 50 GJEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(N(CC)CC)cc2)C[C@@H]1c1cccs1 225509663 SSNPGHCRNIYLNL-KNQAVFIVSA-N 397.540 4.914 30 50 GJEA Cc1cc(Cl)c2ncc(C#N)c(N3CC[C@@H](n4cnc5c4CCCC5)C3)c2c1 328739541 LHQJIGNFPLVIHB-MRXNPFEDSA-N 391.906 4.595 30 50 GJEA C/C=C1\C[N@+]2(C)CC[C@@]34C(=C(/C=N/Nc5ccccc5)[C@H]1C[C@@H]32)Nc1ccccc14 1772493118 KZDYDLFVHMLGCE-DLEPGQDHSA-N 397.546 4.901 30 50 GJEA C=CCN(Cc1nc(-c2ccccc2)no1)Cc1ccc([C@H]2CCCO2)s1 63856926 PTAYOJQJXJAVBS-GOSISDBHSA-N 381.501 4.838 30 50 GJEA O/C(=N/[C@@H]1CCC[C@H](c2ccccc2)C1)N[C@@H]1CCOC2(CCSCC2)C1 330170438 DSGRBMHHRZRIII-XUVXKRRUSA-N 388.577 4.661 30 50 GJEA CCc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c(C#N)cc1C 2863395 HNHYIESZFZOAHX-UHFFFAOYSA-N 379.407 4.574 30 50 GJEA CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2cc(C)cc(C)c2)o1 2791424 NXYDLUIKBDXXJR-ZVBGSRNCSA-N 392.431 4.609 30 50 GJEA CCCNc1c(/N=C(\O)COc2ccc(Cl)cc2)c(=O)oc2ccccc12 9607561 QXNYOCHRJJZBGW-UHFFFAOYSA-N 386.835 4.935 30 50 GJEA CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccncc1 18244474 IEDHLXIXEGIQAX-JOCHJYFZSA-N 389.499 4.881 30 50 GJEA Oc1c(/C=N/n2c(S)nnc2-c2ccccc2)cc(Cl)c2ccccc12 1875264467 DNBDIJYRBPAJIU-SRZZPIQSSA-N 380.860 4.628 30 50 GJEA COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C/C(C)=O)[C@H]1c1cccc(F)c1 4750730 LCKCLJIDKCZHPN-ODLZEIOTSA-N 378.447 4.651 30 50 GJEA CN(C)/C=C/c1c(C#N)c2ncnc(-c3ccccc3)c2n1Cc1ccccc1 12436505 DYPOHAZUEAFBRV-BUHFOSPRSA-N 379.467 4.551 30 50 GJEA COc1cc2c(cc1OC)/C(=N/c1nc(-c3ccccc3)cs1)NC(C)(C)C2 1448299 AFCDGVAILUAVFI-UHFFFAOYSA-N 393.512 4.830 30 50 GJEA O=[N+]([O-])c1ccc(/C=N/Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 4989764 ARMBUXXRHBFFDD-HZHRSRAPSA-N 396.410 4.560 30 50 GJEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)c(Cl)c2)cc1 5893656 DMTQHSLTEBUADC-DJKKODMXSA-N 379.272 4.805 30 50 GJEA CCN(CC)C(=O)O[C@H]1C=CC(=O)[C@@](C)(c2ccc(-c3ccccc3)cc2)O1 71769394 OGXAIHHSEWGHHJ-FYYLOGMGSA-N 379.456 4.529 30 50 GJEA CCOC(=O)[C@H]1C(=O)C=C(c2cccc(C)c2)C[C@H]1c1ccccc1OCC 170615177 RDBFVBJZZZYGJA-NZQKXSOJSA-N 378.468 4.713 30 50 GJEA CCn1ccc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)n1 253534510 FIYXFGTYJVDMTO-HCEZVUPISA-N 394.559 4.789 30 50 GJEA CCc1nc2ccccc2c(C(=O)N2CCC[C@@H](C/N=C(/O)C(C)C)C2)c1C 328590126 ITIBGCBKWUYUMY-KRWDZBQOSA-N 381.520 4.570 30 50 GJEA N#CCCCn1cc(C(=O)N(Cc2ccc(F)cc2)C2CC2)c2ccccc21 443923047 BGNGLDRKAWEWSK-UHFFFAOYSA-N 375.447 4.889 30 50 GJEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(O)c1 6782814 QZGSGHYWDMRGSL-QHCPKHFHSA-N 390.483 4.945 30 50 GJEA Cc1c(/C=C2/C[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](O)CC[C@H]5[C@@H]4CC[C@@H]3CC2=O)cnn1C 118916358 HGOFOKBAWUKDED-LYTAANLTSA-N 396.575 4.695 30 50 GJEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1c3ccccc3cc3ccccc13)[C@H]1C=C[C@H]2C12CC2 245226970 UOKCDASHUYPJRZ-QGUVGCLVSA-N 392.458 4.524 30 50 GJEA CCn1nccc1/C=C1\C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O 1857525403 ZZCLFVCHZVPTRZ-KJELOTQYSA-N 396.575 4.869 30 50 GJEA COc1ccc(SCCc2ccc(C)[n+](CC(=O)c3ccccc3)c2)cc1 2762974 GILPFMXCNLJKBL-UHFFFAOYSA-N 378.517 4.509 30 50 GJEA Cc1ccccc1C(=O)O/N=C1\CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4085549 KDGAEPGEQCZROO-QMWCZEAPSA-N 397.387 4.682 30 50 GJEA COCc1ccccc1C/N=C(/O)COc1c(C)cc(Cl)cc1C(C)=O 328593838 QITCSQGEANRXCC-UHFFFAOYSA-N 375.852 4.533 30 50 GJEA N#CCCC[C@H](NCc1cnc2cc(Br)ccn12)c1ccccc1 2325777469 DBJYEYUYUGDMBE-SFHVURJKSA-N 383.293 4.622 30 50 GJEA Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2F)cc1 6199514 HVTPDPHHXGFDMK-DJKKODMXSA-N 391.269 4.700 30 50 GJEA CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccccc2)C2=C(CCCC2=O)N1 1176382 XSVFQVNDAMTAEL-NRFANRHFSA-N 394.421 4.571 30 50 GJEA COc1cc(C#N)ccc1OCc1nc(C2(c3ccc(C)cc3)CCCC2)no1 72151520 CYNLHYCTRZBLFI-UHFFFAOYSA-N 389.455 4.697 30 50 GJEA CCC[C@H]1CCc2c(sc(NC(=O)c3cccc([N+](=O)[O-])c3C)c2C#N)C1 673353 HXBOCDMMEZISPM-ZDUSSCGKSA-N 383.473 4.994 30 50 GJEA O=C(c1cccc(Oc2ncccn2)c1)N(CC#Cc1ccccc1)C1CCCC1 55211114 GSWUWJXTVDWTGL-UHFFFAOYSA-N 397.478 4.705 30 50 GJEA CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cn1 118928062 LNURYWGKYJSNOL-KCBYAGNOSA-N 396.575 4.869 30 50 GJEA Cc1ccc(N2CCN(/N=C/c3ccc(OCc4ccccc4)cc3)CC2)cc1 1743400 FQHGXIOMEPKAAZ-LGUFXXKBSA-N 385.511 4.730 30 50 GJEA Cc1ccc(S(=O)(=O)O[C@H]2CC3c4ccccc4C2c2ccccc23)cc1 3127997 SFDMJXPUDHKTQH-KOENEWCDSA-N 376.477 4.750 30 50 GJEA COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1 4547080 BNOUVZFACHIVHD-JYFOCSDGSA-N 380.440 4.551 30 50 GJEA CCCCCCCCCCCCNC(=O)CNC(=O)OCc1ccccc1 101359756 YMBDDNRSTSDUMG-UHFFFAOYSA-N 376.541 4.950 30 50 GJEA CCCCCCCC[S@](=O)C[C@H](CO)[S@@](=O)CCCCCCCC 196096705 POEADAGXPOJBRC-IGKWTDBASA-N 380.660 4.566 30 50 GJEA CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])cc1 19229308 VXTIMMAQPHHBAG-UHFFFAOYSA-N 394.471 4.568 30 50 GJEA Clc1ccc(C=NN2CCN(Cc3ccccc3Cl)CC2)cc1Cl 238923888 QAIIMHSMRAHPMJ-UHFFFAOYSA-N 382.722 4.799 30 50 GJEA O=c1oc2ccc3ccccc3c2cc1-c1nn(-c2ccccc2)cc1/C=N/O 1178650 ASLBRCPKQWLVCV-ZMOGYAJESA-N 381.391 4.607 30 50 GJEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCCCC 4066405 YMTZLCRDMIKTTR-JOCHJYFZSA-N 395.499 4.563 30 50 GJEA Cc1ccc(S(=O)(=O)/N=C(\Nc2ccccc2C)c2ccccc2)c(C)c1 4998437 ARJOWZIGFFTZCD-UHFFFAOYSA-N 378.497 4.859 30 50 GJEA COc1cc(/C=N/O)cc(Br)c1OCc1cccc2ccccc12 16195677 ONHVXIJWVJLDEQ-SRZZPIQSSA-N 386.245 4.998 30 50 GJEA CCCCCCCC(=O)N[C@H](NCc1ccccc1)C(Cl)(Cl)Cl 97977005 WAANYCKMCGHSPE-INIZCTEOSA-N 379.759 4.949 30 50 GJEA CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cn1 253534528 LNURYWGKYJSNOL-HBMYZZFVSA-N 396.575 4.869 30 50 GJEA C[C@H](Oc1ccc(F)cc1F)C(=O)Nc1sc2c(c1C#N)CCCCC2 4750443 DUTGSXOBDMKFML-NSHDSACASA-N 376.428 4.573 30 50 GJEA COc1ccc(/C(C)=N/Nc2nc(-c3cccnc3)nc3ccccc23)cc1OC 4853507 XZFPNERJNCGFEO-JFLMPSFJSA-N 399.454 4.545 30 50 GJEA CCc1coc(N=C(O)[C@@H]2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2)n1 328590299 FZKXWOCHAKOXBM-GFCCVEGCSA-N 396.274 4.684 30 50 GJEA CC(C)Sc1nnc(N2C(=O)C[C@@H](c3ccccc3)C3=C2CCCC3=O)s1 1445788 YGMCTIUIJGEXTE-AWEZNQCLSA-N 399.541 4.566 30 50 GJEA C/C(=N/OCc1nc2c3c4c(sc3ncn2n1)CCCCC4)c1cccs1 4724462 FLPYPGRIBVLOFW-FMCGGJTJSA-N 397.529 4.610 30 50 GJEA COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(Cl)cc1Cl 6166208 WRAJHRXXGBBYHI-DJKKODMXSA-N 379.272 4.805 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O 253534513 IEHDXOQKCITCEQ-SMRMWJGFSA-N 396.575 4.695 30 50 GJEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2C)C2=C(CCCC2=O)N1 4168215 FGDMJQHBTHUDPW-QFIPXVFZSA-N 390.458 4.741 30 50 GJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc(C)ccc1C 4189220 IVAFCTRTNBKATM-PDXHDDNESA-N 390.483 4.534 30 50 GJEA C[C@H]1C/C(=C/c2cccc(OCC#N)c2)C(=O)/C(=C/c2cccc(OCC#N)c2)C1 253396843 JYOMMTVBWPQHSX-SNLUFJLXSA-N 398.462 4.957 30 50 GJEA CCCCCCCCS(=O)(=O)c1sc2nc3c(cc2c1N)CCCC3 3671533 DZCMSGFBHFBWBL-UHFFFAOYSA-N 380.579 4.892 30 50 GJEA O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccccc1)c1ccc(Cl)cc1 5448747 RMPWKVCFNIWOOB-IBGZPJMESA-N 390.826 4.518 30 50 GJEA Cc1cc2c(cc1C)N[C@]1(C(=O)Nc3ccccc31)C1=C(CC(C)(C)CC1=O)N2 6492447 YUZQAKYLUXPLHX-DEOSSOPVSA-N 387.483 4.632 30 50 GJEA C[C@H]1CC(C)(C)OB(c2ccc(OCc3ccccc3)c(C(F)(F)F)c2)O1 169794658 SGAGEEIYQHBNKD-AWEZNQCLSA-N 378.199 4.584 30 50 GJEA COc1ccc2c(c1[N+](=O)[O-])CCC/C2=N/OC(=O)c1cccc2ccccc12 5074235 QLSVHZCGJWDGPG-NMWGTECJSA-N 390.395 4.654 30 50 GJEA N#Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2c(F)c(F)c(F)cc2c1=O 253417846 KBAWJGGLGWYETB-UHFFFAOYSA-N 383.156 4.646 30 50 GJEA CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccc(C)o2)C2=C(CCCC2=O)N1 781678 VCMAIUUZPHYLHO-QFIPXVFZSA-N 383.488 4.822 30 50 GJEA CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(C)s2)C2=C(CCCC2=O)N1 1220056 KNKQOWFWCLCCPC-QFIPXVFZSA-N 393.508 4.768 30 50 GJEA Cc1nn(C)cc1/C=N/N=C1\CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 5697225 QSCIZHIRAXFDOO-GRXJDLARSA-N 390.531 4.765 30 50 GJEA FC(F)(F)c1ccccc1/C=N/n1c(S)nnc1-c1ccccc1Cl 6192411 ICCXHHPZENPFGO-ZVBGSRNCSA-N 382.798 4.788 30 50 GJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2)cc1F 6309440 XMXCPBKTCSNUQN-HXUWFJFHSA-N 391.398 4.506 30 50 GJEA Cc1nn(-c2ccccn2)c2c1C(=O)/C(=C/Nc1cccc(C(F)(F)F)c1)CC2 643828 HLJWGGKLGXPORZ-WYMLVPIESA-N 398.388 4.719 30 50 GJEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccs2)C2=C(CCCC2=O)N1 19781549 YBXWGMLXMBJFCL-JOCHJYFZSA-N 393.508 4.502 30 50 GJEA Cc1cccc(N/C(=N/C(=S)Nc2ccccc2)Nc2nc(C)cc(C)n2)c1 4561595 SVQNZGUFAWYAOA-UHFFFAOYSA-N 390.516 4.679 30 50 GJEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccc([N+](=O)[O-])c1 5105679 DGAWHOGXZQCJGR-JOCHJYFZSA-N 391.427 4.512 30 50 GJEA Cc1c(/C=C2\C[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@@]3(C)[C@H](O)CC[C@H]43)CC2=O)cnn1C 253505327 HGOFOKBAWUKDED-TUKFGHSLSA-N 396.575 4.695 30 50 GJEA O=C1C(=Cc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)c2ccccc21 636711 PBYNUVFZTZTCMH-UHFFFAOYSA-N 379.755 4.971 30 50 GJEA CN(C)N1C(=O)C[C@H](c2cccc(Cl)c2)C2=C1C[C@@H](c1ccccc1)CC2=O 1430126 GEDIGHQFKFPADZ-IEBWSBKVSA-N 394.902 4.533 30 50 GJEA O=[N+]([O-])c1ccc([C@@H]2CCCC/C2=N/OCc2ccccc2F)c([N+](=O)[O-])c1 29764068 WYFIEHAIWBRTDQ-BAOKRACBSA-N 387.367 4.873 30 50 GJEA CCOc1ccc(C=Nn2c(S)nnc2-c2ccc(C(C)(C)C)cc2)cc1 252429467 RNPNZCALEQUMML-UHFFFAOYSA-N 380.517 4.812 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O 1857741724 IEHDXOQKCITCEQ-AWLNWNOBSA-N 396.575 4.695 30 50 GJEA CC(=O)ON1[C@H](c2ccc(Br)cc2)N=C(c2ccccc2)C1(C)C 863134 AMYRXUIBNXIGPI-GOSISDBHSA-N 387.277 4.509 30 50 GJEA C=C(C)CSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1 4869958 XWHIUJDAWZFMPK-UHFFFAOYSA-N 387.302 4.816 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)s1 710767 LCKHTSLEPQBFHG-XCLFUZPHSA-N 399.537 4.653 30 50 GJEA O=C(/C=C/Nc1ccccc1I)c1ccc(Cl)s1 1204316 CCCXGXARJSPKEG-BQYQJAHWSA-N 389.645 4.815 30 50 GJEA CCCCCCCCn1c(=O)c(C(=O)Nc2ccccn2)c(O)c2ccccc21 2290775 URRPYJNFPPDUKH-UHFFFAOYSA-N 393.487 4.715 30 50 GJEA CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 4692863 HXLOJARTMXRFKR-IBGZPJMESA-N 387.907 4.896 30 50 GJEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3ccccc3F)[C@@H]1CC2 5017846 WEWIAKBYPVWNNM-DAWVIKPMSA-N 378.447 4.651 30 50 GJEA OC(c1ccccc1)(c1ccccc1)C1CCN(/C(S)=N\C2CCCC2)CC1 13497607 PTZFZFCRNZVPJO-UHFFFAOYSA-N 394.584 4.863 30 50 GJEA C[C@@H](c1cccc(C#N)c1)N1CCN(Cc2cnc(-c3ccccc3)s2)CC1 2325734589 IWQQALVAURFMIA-SFHVURJKSA-N 388.540 4.561 30 50 GJEA C/C(=N\Nc1nn2cnnc2c2ccccc12)c1ccc(-c2ccccc2)cc1 4897459 XVNNCZRDWJLGAR-PCLIKHOPSA-N 378.439 4.781 30 50 GJEA CCn1nccc1/C=C1/C[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O 253534504 FCJZEZIAZQLHTC-HEFJSHHYSA-N 394.559 4.789 30 50 GJEA CC(=O)O[C@@]1(C(C)=O)[C@H](C)C[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 257356296 HGSOBWAUXMKMOD-ITHXDWJHSA-N 398.543 4.821 30 50 GJEA OC(=Nc1ccc(OCC(F)(F)F)c(F)c1)c1occc1Br 328589325 MYNLGAVGICPWTI-UHFFFAOYSA-N 382.107 4.759 30 50 GJEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 4311972 PDEUWAYMCCRRNO-INIZCTEOSA-N 396.855 4.579 30 50 GJEA Cn1cc(C(=O)/C=C/c2ccc(COc3cc(Cl)ccc3Cl)o2)cn1 6925515 CYGZIJDDZBEWOW-FNORWQNLSA-N 377.227 4.795 30 50 GJEA CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cccc([N+](=O)[O-])c1 19338785 IYAPIBFEXPSJPA-UHFFFAOYSA-N 394.471 4.568 30 50 GJEA CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1cc(C(F)(F)F)ccc1Cl 100397655 JOEDFTXUMNBTFO-HZHRSRAPSA-N 380.757 4.549 30 50 GJEA Cc1ccc(C[C@H](C#N)Sc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1 120794719 KVVITTADFRSQAS-CYBMUJFWSA-N 396.825 4.937 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 1857741725 IEHDXOQKCITCEQ-SFKDOLBZSA-N 396.575 4.695 30 50 GJEA C=CCn1c(SCC(=O)c2ccc(C)cc2C)nnc1-c1cccc(OC)c1 707146 JXRBRQFFKPHJIS-UHFFFAOYSA-N 393.512 4.732 30 50 GJEA N#Cc1c(NC(=O)CCN2CC[C@@H]2c2ccc(Cl)cc2)sc2c1CCC2 253417233 ANAACAFNWBNULE-QGZVFWFLSA-N 385.920 4.537 30 50 GJEA C=C1C[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@]1(OC(C)=O)C(C)=O 43758664 UDKABVSQKJNZBH-OKQFDTRBSA-N 396.527 4.741 30 50 GJEA N#C[C@]1(c2ccccc2OCc2ccccc2)CCC(=O)N1Cc1ccccc1 1121022 VOYNLLXRWSXVAE-VWLOTQADSA-N 382.463 4.807 30 50 GJEA CCOc1ccc(-n2c(C)nc3cc(/N=C/c4ccc([N+](=O)[O-])o4)ccc32)cc1 4543036 GLTSUVZBVSNBET-LPYMAVHISA-N 390.399 4.984 30 50 GJEA O/C(CN1CCCCC1)=N\c1ncc(Cc2ccc(Br)cc2)s1 51364649 WCSRLWGVGDFYEW-UHFFFAOYSA-N 394.338 4.570 30 50 GJEA Cc1ccc(C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(C(C)C)c2)c(OC(C)C)c1 328616087 BIZFSJQLXVEPHE-PZJWPPBQSA-N 385.508 4.794 30 50 GJEA Cc1onc(-c2ccccc2)c1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 647625 WBMFCSWUYHUKII-GFCCVEGCSA-N 377.469 4.960 30 50 GJEA N#Cc1cc2c(nc1SCC(=O)Nc1ccccc1C(F)(F)F)CCCC2 2998821 JOYMQTJLBWFKBU-UHFFFAOYSA-N 391.418 4.582 30 50 GJEA CCOC(=O)/C(=N\Nc1ccccc1)c1csc(Nc2ccc(C)cc2)n1 4159290 IBMOVHOVJBNVIH-MOHJPFBDSA-N 380.473 4.574 30 50 GJEA CCn1ccc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n1 118921926 CWICEVOQFOQFIA-NOIJJOMZSA-N 396.575 4.869 30 50 GJEA CC1([C@@H]2[C@H](C#N)C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)OCCO1 257358846 WTTAQYVBLOAYJF-BSGIJUSZSA-N 383.532 4.647 30 50 GJEA O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 5448732 RMPWKVCFNIWOOB-LJQANCHMSA-N 390.826 4.518 30 50 GJEA CCC[C@H]1CCc2nc(N=C(O)c3coc(C4CCOCC4)n3)sc2C1 328781663 HLCTZBACBWODDZ-LBPRGKRZSA-N 375.494 4.566 30 50 GJEA CCOc1cc(C#N)c(NC(=O)c2ccc(Cl)cc2Cl)cc1OCC 1076832 CNOGEPMSAJYRMV-UHFFFAOYSA-N 379.243 4.915 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118935640 IEHDXOQKCITCEQ-AMTGGOBGSA-N 396.575 4.695 30 50 GJEA CC1(C)OB(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)OC1(C)C 305173199 WWHKUPQIPGDPFH-UHFFFAOYSA-N 378.199 4.584 30 50 GJEA CC[C@@H](c1ccccn1)N(C)C(=O)c1ccc(-c2cc(C)c(C#N)c(C)n2)cc1 584902952 LILOJQMABOVBDD-QHCPKHFHSA-N 384.483 4.855 30 50 GJEA COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1O 752588 XJULEVNYCXJMAC-UHFFFAOYSA-N 396.483 4.801 30 50 GJEA CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C[C@H]2c1ccc2c(c1)OCO2 3102155 IXXJMHOKVFVBBL-KRWDZBQOSA-N 389.451 4.579 30 50 GJEA C=C(C)CSc1nc2sc3c(c2c(=O)n1CC(=C)C)CC(C)(C)OC3 752810 RFQGCYMRTRXTAA-UHFFFAOYSA-N 376.547 4.554 30 50 GJEA COc1cccc(OC)c1/C=C1\CCC/C(=C\c2c(OC)cccc2OC)C1=O 2549090 BSQVTDVMLSEUPU-YXLFCKQPSA-N 394.467 4.941 30 50 GJEA C=C(C)COc1cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC 1192925 MYANYVFDJHRAGW-YVLHZVERSA-N 383.831 4.648 30 50 GJEA COc1ccc(/C=N/n2cnnc2)cc1COc1cc(C)c(Cl)cc1C(C)C 1212929 HEYHKYWEBHFCGN-KIBLKLHPSA-N 398.894 4.833 30 50 GJEA C=CCn1c(CN(C)CC2CCCCC2)nnc1SCc1cccc(F)c1 14969776 SPOFWJCMXLQGTC-UHFFFAOYSA-N 388.556 4.908 30 50 GJEA COc1ccccc1N1C(=O)CC[C@@]1(C#N)c1ccc(OCc2ccccc2)cc1 1143490 BOBWMCAXPRKHJJ-RUZDIDTESA-N 398.462 4.820 30 50 GJEA CC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(C)c(C)c2)cc1 5050137 RQUDVMWYMXFKFP-UHFFFAOYSA-N 386.455 4.536 30 50 GJEA Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)c1 5490862 CUBQBPDWKHHEHZ-NRFANRHFSA-N 387.410 4.917 30 50 GJEA Cc1nc(-c2cccnc2)sc1C(=O)Nc1sc2c(c1C#N)CCCC2 20607229 HIHXZUWAGHTLGD-UHFFFAOYSA-N 380.498 4.578 30 50 GJEA COc1ccccc1/N=C/c1cc(Br)cc(Br)c1O 100290656 PKHUGEJJWIJBJE-CAOOACKPSA-N 385.055 4.676 30 50 GJEA N#C[C@H]1C(=N)OC2=C(C(=O)CCC2)[C@H]1c1ccc2noc(-c3ccccc3)c2c1 205503411 HNRVIAMNYBJJSE-UZLBHIALSA-N 383.407 4.733 30 50 GJEA Oc1ccc(/C=N/Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)c(O)c1 6528077 URHCUXLLYJOLFX-LIMNOBDPSA-N 396.859 4.869 30 50 GJEA Cc1c(/C=C2\Sc3ccccc3C2=O)c(O)n2c(nc3ccccc32)c1C#N 15723321 ZMAWEWVVPHUWEP-GRSHGNNSSA-N 383.432 4.703 30 50 GJEA Cn1c(NN=C(O)C2(c3cccc(C(F)(F)F)c3)CCC2)nc2ccccc21 328592093 ZVTXQQZMFFSZBS-UHFFFAOYSA-N 388.393 4.997 30 50 GJEA C=CCCC(=O)N1CCC(C(=O)Nc2ccc(Oc3ccccc3F)cc2)CC1 11843625 CABAAOHXQGMBFD-UHFFFAOYSA-N 396.462 4.761 30 50 GJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@@H]2c2ccccc2)cc1 17017086 SVTZXJVOJPXBST-JOCHJYFZSA-N 383.447 4.774 30 50 GJEA Clc1ccc(CN2CCN(/N=C/c3c(Cl)cccc3Cl)CC2)cc1 19833917 SIIMDCXXSIOGSQ-WSDLNYQXSA-N 382.722 4.799 30 50 GJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(C)ccc1C 815899 IVAFCTRTNBKATM-LVWPNOBMSA-N 390.483 4.534 30 50 GJEA CC[C@@H]1CCc2c(sc(NC(=O)c3ccc(OC(F)F)cc3)c2C#N)C1 2735547 MXCBOXCKUBWQPS-LLVKDONJSA-N 376.428 4.988 30 50 GJEA CN(/N=C/c1ccc(O)c(O)c1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 8687422 GKOVHCFOVLXKFL-PCLIKHOPSA-N 396.450 4.692 30 50 GJEA CCOC(=O)[C@H](Cc1ccccc1)/C(C)=N\Nc1nc2ccccc2[nH]c1=S 5002586 PJKVVNANRYYHGX-DNPFKWNUSA-N 394.500 4.502 30 50 GJEA Oc1c(Br)cc(Br)cc1/C=N/c1ccc(Cl)cn1 86040675 BTAODXRBKUDXRF-FZSIALSZSA-N 390.462 4.716 30 50 GJEA Cc1ccc(-c2cc(NC(=O)Nc3ccccc3SC[C@@H](C)C#N)[nH]n2)o1 225852681 SFVNKGLJIXCDGX-LBPRGKRZSA-N 381.461 4.874 30 50 GJEA C#CCn1c(=O)c(CN2CC=C(c3ccccc3)CC2)cc2ccc(Cl)cc21 12150654 XJEWXWPFGIFTPN-UHFFFAOYSA-N 388.898 4.577 30 50 GJEA CNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1 21722099 DNLIFXKJSHIGJF-NRFANRHFSA-N 375.472 4.642 30 50 GJEA C/C=C1/C[N@+]2(C)CC[C@@]34C(=C(/C=N/Nc5ccccc5)[C@H]1C[C@@H]32)Nc1ccccc14 2084292159 KZDYDLFVHMLGCE-KWRXGAIRSA-N 397.546 4.901 30 50 GJEA COc1ccc(/N=C2\SCCN2C(=S)Nc2cccc(Cl)c2)cc1 4107346 HUAQWRLQUFWXDG-JZJYNLBNSA-N 377.922 4.782 30 50 GJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)[C@H]2c1cccnc1 18244481 PRBYMNCDLXZNOT-QFIPXVFZSA-N 387.483 4.635 30 50 GJEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(SC)cc1 19772442 FAYAZYOTHWAQFX-RNODOKPDSA-N 385.529 4.718 30 50 GJEA C/C=C/c1ccc(OCC(O)=Nc2nccnc2-c2ccccc2)c(OC)c1 328594735 APTJMDIIOCFXTA-XVNBXDOJSA-N 375.428 4.852 30 50 GJEA CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)CCC2 726532 LUWXUSJGYXEDKF-JOCHJYFZSA-N 395.499 4.539 30 50 GJEA C=CCOc1cccc(/C=C2\N=C(c3cc(F)c(F)cc3Cl)OC2=O)c1 2844778 GFDSOSQBDHMETP-IUXPMGMMSA-N 375.758 4.528 30 50 GJEA C=CCc1ccc(OCCOCCOc2ccc(C)cc2Cl)c(OC)c1 2985655 SHZGYCUPBAFLFV-UHFFFAOYSA-N 376.880 4.860 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 1857624595 ACQJQYXDUPWECK-IKMWFMGXSA-N 394.559 4.615 30 50 GJEA biogenic Cc1[nH]c(=S)c(C#N)c2c1[C@]1(C)CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C2 239302874 FTBSKEZGWHIGHJ-KJOGPRAMSA-N 394.584 5.262 30 50 GJEA Clc1ccccc1CN1CCN(/N=C/c2c(Cl)cccc2Cl)CC1 19893311 IJAPWXDJZXKUFX-WSDLNYQXSA-N 382.722 4.799 30 50 GJEA COc1ccc([C@@H]2[C@@H]3CCc4cc(OC)ccc4C3=NN2/C(C)=C/C(C)=O)cc1 100312908 KAODRWOOBOLOMB-KGXWENGYSA-N 390.483 4.520 30 50 GJEA CC(C)N(C(=O)OCc1ccccc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169936344 CKYYIBJOEDMKPO-UHFFFAOYSA-N 395.308 4.537 30 50 GJEA in-vitro COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3cnn(C)c3)C[C@H]12 252430849 ODAGNZWITYICME-TVNDALEESA-N 376.500 4.547 30 50 GJEA Cc1c(/C=C2/C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cnn1C 1857525029 WKIGFFFJAUQISK-BJHFSJJGSA-N 394.559 4.615 30 50 GJEA N#C[C@@]1(C(=O)Nc2ccc(C(=O)O)cc2)CC2c3ccccc3C1c1ccccc12 1216681 OQONOPIMENPHMU-OWWUNANSSA-N 394.430 4.514 30 50 GJEA Cc1cnc([C@@H](C)/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccccc2C)s1 328602111 AFUHFTUGAAWJCS-GJYPPUQNSA-N 396.516 4.741 30 50 GJEA Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O 1554668 VWVYILCFSYNJHF-UHFFFAOYSA-N 378.435 4.596 30 50 GJEA in-vivo O=C1N/C(=N\c2ccc(Br)cc2)S[C@H]1Cc1ccccc1Cl 13582652 MACOJAMHJFIDRF-AWEZNQCLSA-N 395.709 4.564 30 50 GJEA COc1ccc(C[C@]2(C#N)c3ccccc3C=CN2C(=O)c2ccccc2)cc1 39284923 UZXCPZNPUTZXHH-VWLOTQADSA-N 380.447 4.783 30 50 GJEA CC(C)=C1Oc2c(ccc3c2[C@@H](c2cccc(OC(F)F)c2)CC(=O)O3)C1=O 217619453 LUPQKUOHLHNLEW-CQSZACIVSA-N 386.350 4.598 30 50 GJEA biogenic O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)N=C(Nc1nc3ccccc3o1)N2 5906232 OHLFDIUEZWOLJQ-IBGZPJMESA-N 392.846 4.601 30 50 GJEA COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C/C(C)=O)[C@H]1c1ccccc1F 5008690 CIPREOLHTBZXJC-YIGWSHRMSA-N 378.447 4.651 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc2ccccc2c1 19859394 FNPZERCMYFXCRZ-NRFANRHFSA-N 381.431 4.581 30 50 GJEA CC1(C)CC(=O)C(C(=S)Nc2ccc(F)cc2)=C(NCc2ccccc2)C1 100424780 YHKFQAWTXCYQCR-UHFFFAOYSA-N 382.504 4.998 30 50 GJEA CCOc1ccc2cc(/C=N/N=C(O)c3ccccc3OC)c(Cl)nc2c1 328597066 DBDQPIXTANIGFK-WSDLNYQXSA-N 383.835 4.634 30 50 GJEA Cc1ccc(-c2c(C)sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2C#N)cc1 17078106 UEGJPDDXGXDPOY-HOTGVXAUSA-N 382.485 4.733 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(C)o1 675612 PPTGZLJDDUQLIG-GAJHUEQPSA-N 391.467 4.513 30 50 GJEA Cc1ccccc1N1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F 5595877 CYBQXAYIQBWUJU-NRFANRHFSA-N 387.410 4.917 30 50 GJEA C=C1C(=O)O[C@@H]2[C@H]1CCC1=CCC[C@@](C)(C1)[C@@H]2OCOCC[Si](C)(C)C 216522429 PZUBRFJGQRFMIK-PXCRPINLSA-N 378.585 4.692 30 50 GJEA C[C@H]1C[C@H]1c1nc(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1 1775974999 AUGCUSCSUQZTRD-GHTZIAJQSA-N 398.510 4.581 30 50 GJEA N#C[C@@]1(c2ccc(OCc3ccccc3)cc2)CCC(=O)N1Cc1ccccc1 987629 ZVVMAYYYKQWVRG-RUZDIDTESA-N 382.463 4.807 30 50 GJEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1coc(COc2cccc3cnccc23)n1 20918197 DHGMTECYGYASCQ-SJLPKXTDSA-N 389.455 4.537 30 50 GJEA O=[N+]([O-])c1ccc(N/N=C(\C=C(Cl)Cl)c2ccccc2)c([N+](=O)[O-])c1 4996237 QZKNGCNVANLAAY-CPNJWEJPSA-N 381.175 4.638 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O 253369793 IEHDXOQKCITCEQ-ZNDLMNKYSA-N 396.575 4.695 30 50 GJEA C#CCN(CC)C(=O)Nc1ccc(-c2nc3cc(OCC)ccc3s2)cc1 2325899469 FUWPGFLXNPHQHH-UHFFFAOYSA-N 379.485 4.849 30 50 GJEA CC1(C)CC=C[C@@H]2[C@@H]3CC[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4)C=C3C(=O)C[C@@H]21 71786725 QQYYNWBHDMWMMX-RMJJICAUSA-N 395.455 4.648 30 50 GJEA Cc1cc([N+](=O)[O-])c2c(c1C)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(OCC#N)cc1)N2 111478485 YIMVLTTYVHYBNO-DBXWQHBBSA-N 375.428 4.941 30 50 GJEA C[C@H]1[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@@H](C)[C@]1(O)C#Cc1ccccc1 239309386 HMVLFUWQWMPWKQ-SGASDGEISA-N 395.546 5.469 30 50 GJEA O=C[C@]1(COc2ccccc2)[C@H]2[C@@H]3CC[C@H]4[C@@H]5[C@H]6CC[C@@H]7[C@H]6[C@H]6[C@@H]5[C@@H]([C@H]43)[C@@H]2[C@@H]6[C@@H]71 257357714 PMZVZAAKXFGBAF-OMSHZTSNSA-N 386.535 4.547 30 50 GJEA CCn1nccc1/C=C1/C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O 245239074 FCJZEZIAZQLHTC-PUZKAIHESA-N 394.559 4.789 30 50 GJEA C=CCOc1ccc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)cc1OC 3000388 QZDPQWBWEHMNCP-UYRXBGFRSA-N 397.521 4.974 30 50 GJEA C/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2ccccc2F)S1)C1CCCCC1 5101280 GYLGTWRSLHUBBU-PLVXZXGYSA-N 390.484 4.538 30 50 GJEA N#CCCC[C@@H](NCc1cnc2cc(Br)ccn12)c1ccccc1 2325777468 DBJYEYUYUGDMBE-GOSISDBHSA-N 383.293 4.622 30 50 GJEA C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(CC)C2=O)cc1OCC 3004743 YGRVUUIOSRWEEV-UVTDQMKNSA-N 383.922 4.525 30 50 GJEA C#CCN1C(=O)S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O 1166692 YUUQMZYBGLBWNP-ZROIWOOFSA-N 378.236 4.923 30 50 GJEA O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccccc1O)n1c(nc3ccccc31)N2 4809679 KSWFLBREQGMZSW-QKFKETGDSA-N 397.434 4.751 30 50 GJEA CSc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 4914894 WHNFJXFESMJTMB-QAPCUYQASA-N 381.472 4.552 30 50 GJEA COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(Cl)c(Cl)c1 6166200 XEZVKKNUHZDXFQ-DJKKODMXSA-N 379.272 4.805 30 50 GJEA CCn1nccc1/C=C1\C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118921961 FCJZEZIAZQLHTC-YYPFPMMCSA-N 394.559 4.789 30 50 GJEA CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1 1189075 YENPMDRUYZHTDF-GOSISDBHSA-N 390.439 4.759 30 50 GJEA COc1ccccc1N1CCN(/N=C/c2cccc(Oc3ccccc3)c2)CC1 1743322 ROULWRMXSWNHGI-NCELDCMTSA-N 387.483 4.644 30 50 GJEA CCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 4914529 CJWFSDPPFHKYLS-PXNSSMCTSA-N 393.458 4.619 30 50 GJEA CCc1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1 239165013 NIIUUTLYHSVGNU-UHFFFAOYSA-N 377.300 4.985 30 50 GJEA CC(C)n1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@@H](C)c2ncc(-c3ccccc3)o2)cn1 328628330 NPGVUVMBFZNUMP-ZAAXVRCTSA-N 394.475 4.914 30 50 GJEA CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(C)s2)C2=C(CCCC2=O)N1 1187925 CZPLLMHQLZPDJH-NRFANRHFSA-N 385.529 4.900 30 50 GJEA C=CCc1ccccc1OC[C@@H](O)CN(Cc1ccccc1)Cc1ccccc1 4819703 PPYXXZMEESPGBS-VWLOTQADSA-N 387.523 4.857 30 50 GJEA CC(C)c1ccccc1NC(=O)C[n+]1cn(Cc2ccccc2)c2ccccc21 5607324 BLUUTKTYSFEGJB-UHFFFAOYSA-O 384.503 4.739 30 50 GJEA C=CCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1OCC 15010806 HULOQLLGMFAEPI-ZHZULCJRSA-N 395.480 4.887 30 50 GJEA CCn1ccc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n1 118921929 CWICEVOQFOQFIA-KFRBJSFYSA-N 396.575 4.869 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(SC)cc1 861153 LDUQHKKWQIFHRV-IBGZPJMESA-N 385.529 4.576 30 50 GJEA COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)c1 5595810 YFIFGLVVSRSFAU-QFIPXVFZSA-N 399.446 4.787 30 50 GJEA CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(F)c1 9012884 LTDWADOTRLUDQJ-FQEVSTJZSA-N 381.447 4.984 30 50 GJEA C#CCn1c(=O)c(CN[C@@H](C)c2cccc3ccccc23)cc2ccc(OC)cc21 11782809 ZZTATJAYFOMEIM-SFHVURJKSA-N 396.490 4.647 30 50 GJEA COc1ccc(/N=C2\c3cc([N+](=O)[O-])ccc3-c3c2cccc3[N+](=O)[O-])cc1 22247802 CGJSGSMAQFBMNJ-MRCUWXFGSA-N 375.340 4.661 30 50 GJEA COc1ccc2[nH]c3c(c2c1)CCN(C)C=C3C(=O)c1c(C)n(C)c2ccccc12 824758581 LHNPUNRJQDLSQQ-UHFFFAOYSA-N 399.494 4.688 30 50 GJEA biogenic CC[C@H]1CCc2c(sc(NC(=O)c3ccc(OC(F)F)cc3)c2C#N)C1 2735546 MXCBOXCKUBWQPS-NSHDSACASA-N 376.428 4.988 30 50 GJEA Cc1c(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cnn1C 1857525374 FEOGWSYHLNRMLI-QTQQRSJCSA-N 396.575 4.695 30 50 GJEA C#CCOc1ccc([C@@H](Nc2ccccn2)c2ccc3cccnc3c2O)cc1 2868376 FXRUXYLJAOAXNW-JOCHJYFZSA-N 381.435 4.549 30 50 GJEA COc1ccc(/C=C/C(=O)c2cccc(N3C(=S)NC(C)(C)C=C3C)c2)cc1 4321201 MDSFVSOESGCATH-JLHYYAGUSA-N 392.524 4.968 30 50 GJEA CCOc1cc(/C=N/O)cc(Br)c1OCc1ccc(Cl)cc1 15987995 KDTYLDXGROQMAF-DJKKODMXSA-N 384.657 4.888 30 50 GJEA O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)c1c(nn(-c3ccccc3)c1O)N2 18195673 RWYPYRQGQKLPBE-GOSISDBHSA-N 391.858 4.796 30 50 GJEA C/C=C1/C[N@+]2(C)CC[C@]34C(=C(/C=N/Nc5ccccc5)[C@H]1C[C@@H]32)Nc1ccccc14 253390455 KZDYDLFVHMLGCE-JVGCIMAFSA-N 397.546 4.901 30 50 GJEA Cc1cc(C#N)ccc1-c1cccc(C(=O)NC[C@@H]2CCN(C3CCCC3)C2)c1 299793536 IXZOTRFBCOAEDS-FQEVSTJZSA-N 387.527 4.528 30 50 GJEA C=CCn1c([C@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)n[nH]c1=S 5408168 LWEQEROUIGYVFW-CYBMUJFWSA-N 385.320 4.561 30 50 GJEA S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccc(Br)cc1 6191597 KIQGNIWASKVMQQ-GIJQJNRQSA-N 393.697 4.906 30 50 GJEA C=CCOc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OCC 12411570 PAUIAFLGNUWPEQ-RGEXLXHISA-N 381.453 4.891 30 50 GJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCCC 2055216 QESSBTAGNYOPNX-JOCHJYFZSA-N 397.515 4.787 30 50 GJEA N#CCC[C@@H](c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1 3133165 WWGCKCMONUDFAC-AWEZNQCLSA-N 388.798 4.573 30 50 GJEA COc1ccc(NC(=S)N/N=C/c2cc3ccc(C)cc3nc2Cl)cc1 2506396 LHRJFKDJSOUKKO-SRZZPIQSSA-N 384.892 4.526 30 50 GJEA COc1ccc(/C=C/C(=O)c2ccc(N3C(=S)NC(C)(C)C=C3C)cc2)cc1 5305990 WFCGRZAHLLYLEP-VGOFMYFVSA-N 392.524 4.968 30 50 GJEA CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1 17749444 HKGYLSDXQCTUCM-JOCHJYFZSA-N 398.462 4.536 30 50 GJEA COC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 18283607 PTJYZTQKAIXBML-NRFANRHFSA-N 396.512 4.538 30 50 GJEA Cc1ccc(Cl)cc1N=C(O)[C@@H](C)N1[C@H]2C=C(c3ccnn3C)C[C@H]1CC2 328710633 RCOUFSZVGPYSFK-ZTFGCOKTSA-N 384.911 4.679 30 50 GJEA CC(C)n1nc(-c2ccccc2)cc1NC(=O)N1CCc2c(CC#N)cccc2C1 888100175 FOGUJHPSSHFFFB-UHFFFAOYSA-N 399.498 4.787 30 50 GJEA COc1cc(/C=C/C(=O)c2cc(Cl)cc(Cl)c2O)cc(OC)c1OC 4252548 YZNREFPFYQNUHV-SNAWJCMRSA-N 383.227 4.621 30 50 GJEA C=CCNC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccccc1Cl 4624675 GLWLYMZFWPFKHM-UHFFFAOYSA-N 399.903 4.735 30 50 GJEA CCN(CC)c1ccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)cc1 5793610 ZORHXFJGMQUGNC-FYJGNVAPSA-N 385.924 4.989 30 50 GJEA N#C[C@@]1(N(Cc2ccccc2)Cc2ccccc2)[C@@H]2CN(Cc3ccccc3)C[C@@H]21 263617585 OPFXRNKNESEOCU-LGKQTMLJSA-N 393.534 4.713 30 50 GJEA Clc1ccccc1CN1CCN(N=Cc2cccc(Cl)c2Cl)CC1 238901371 LRXTUODYFGSZOW-UHFFFAOYSA-N 382.722 4.799 30 50 GJEA CC(C)C/C(O)=N/[C@H](CC(=N)O)/C(O)=N/[C@H](c1nc2ccccc2[nH]1)C(C)C 328592788 NUVKJMRUFDFLTE-QAPCUYQASA-N 387.484 4.513 30 50 GJEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1 4702190 RNHOPYLCDQMCHR-JOCHJYFZSA-N 390.458 4.741 30 50 GJEA Cc1nn(C)cc1/C=N/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C 12289281 QSCIZHIRAXFDOO-ZPBZQLGHSA-N 390.531 4.765 30 50 GJEA CCC/C(=N\NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccc(Cl)s1 17078636 AUXVGIRSUIZFOB-XMHGGMMESA-N 384.954 4.809 30 50 GJEA Sc1nnc(-c2ccc(Cl)cc2Cl)n1N=Cc1cccc(Cl)c1 239121031 JDUHHCKIUDVELJ-UHFFFAOYSA-N 383.691 5.076 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O 253534556 WEMMMOPGBRUKBZ-XAAVBKAUSA-N 392.543 4.823 30 50 GJEA O=[N+]([O-])c1ccc([C@H]2CCCC/C2=N/OCc2ccc(F)cc2)c([N+](=O)[O-])c1 5768514 YVLYOZLSBBAAJJ-JIQGDJCJSA-N 387.367 4.873 30 50 GJEA CC1=C(C(=O)OC2CCCC2)[C@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1 19774803 XRIQQDIFZJLEQH-IBGZPJMESA-N 385.529 4.838 30 50 GJEA CCCCCCCOCc1cc(C(=O)CC)ccc1OC[C@@H](O)CNC(C)C 95903306 RBGLYEUZGBWVBB-NRFANRHFSA-N 393.568 4.504 30 50 GJEA Cn1c(=NN=C2C(=Nc3ccccc3)C=Cc3ccccc32)n(C)c2ccccc21 334159070 ZPUJSRIHDTUPBA-UHFFFAOYSA-N 391.478 4.621 30 50 GJEA N#Cc1nc(-c2cccc3c(=O)cc(-c4ccccc4)oc23)oc1N1CCCCC1 1857800076 FHKQWNJPCOXJBT-UHFFFAOYSA-N 397.434 4.977 30 50 GJEA C=CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)SC1=S 1205030 INOGZLLCAAGPMX-YBEGLDIGSA-N 386.454 4.550 30 50 GJEA O=C1CCCC2=C1[C@H](c1cccc(Br)c1)n1c(nc3ccccc31)N2 4702790 SJYRFKUOIBEKAH-IBGZPJMESA-N 394.272 4.821 30 50 GJEA CCOC(=O)[C@@H](Cc1ccccc1)/C(C)=N\Nc1nc2ccccc2[nH]c1=S 5002585 PJKVVNANRYYHGX-SGMWPGOQSA-N 394.500 4.502 30 50 GJEA Cc1ccnc(NCCn2cnc(-c3ccccc3)c2-c2cccc(C#N)c2)c1 65421827 GTJYOOHWKZJUEJ-UHFFFAOYSA-N 379.467 4.904 30 50 GJEA Cc1cc(C2CCN(C(=O)c3cccc(Oc4ccc(C#N)cc4)c3)CC2)on1 2325818079 YRIADMYJBNVADE-UHFFFAOYSA-N 387.439 4.667 30 50 GJEA CCCNC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1 12652182 DZIUXCZKZLSHOL-QFIPXVFZSA-N 375.472 4.787 30 50 GJEA CC1(C)CC(=O)C(I)=C(Nc2cccc3cccnc23)C1 5190312 SVOLVNPFDUEAAJ-UHFFFAOYSA-N 392.240 4.682 30 50 GJEA CCn1nccc1/C=C1\C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]2(C)C1=O 226441400 PROOCHLOKDKNMI-MJQNHOJXSA-N 376.500 4.727 30 50 GJEA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 253499849 PPELYUTTZHLIAZ-RZWXWNCLSA-N 387.520 4.612 30 50 GJEA biogenic Cc1nc(-c2ccc(F)cc2)sc1C(=O)/C=C/c1ccc(-n2ccnc2)nc1 2325748592 BQUZLWDQSNLTJG-KRXBUXKQSA-N 390.443 4.734 30 50 GJEA OC(/C=C/c1ccc(Cl)cc1)=N\c1nc2nccc(-c3ccccc3)n2n1 17179849 GTDUQNDBUJTZKB-DHZHZOJOSA-N 375.819 4.746 30 50 GJEA CCOC(=O)[C@H]1C(=O)C=C(c2ccc(CC)cc2)C[C@@H]1c1ccccc1OC 253427489 MRCWFNMFHKHUQG-NFBKMPQASA-N 378.468 4.577 30 50 GJEA COc1cccc(C#N)c1OCC(=O)c1ccc(-c2ccc(F)cc2F)cc1 43191099 XNBRXAWWMAFOLG-UHFFFAOYSA-N 379.362 4.774 30 50 GJEA O=C1C(=Cc2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21 1167075 RGFMUXMLYNNHKJ-UHFFFAOYSA-N 385.375 4.636 30 50 GJEA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)C[C@H](C)CC(=O)O)c2C#N)C1 17077063 SLLIMDPWZIWDTH-STQMWFEESA-N 376.522 4.600 30 50 GJEA CN(C)/C=C/c1snc(Sc2ncc(C(F)(F)F)cc2Cl)c1C#N 50399997 QNYXSKYWPJHPGO-ONEGZZNKSA-N 390.843 4.765 30 50 GJEA COc1ccc(Br)c(NCc2ncc(-c3ccc(C#N)cc3)o2)c1 157296128 UEBBHPSIJVRLML-UHFFFAOYSA-N 384.233 4.596 30 50 GJEA CC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)cc2C(=O)NO)cc1 169349124 ZFDMUUNGVLREEC-UHFFFAOYSA-N 383.879 4.668 30 50 GJEA C=C[C@@H]1C[N@@+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12 253612706 RTHFVUKMXCJYPA-QKFUUYIRSA-N 385.531 4.880 30 50 GJEA CCCCc1n(C)c2ccccc2[n+]1CC(=O)c1ccc(Cl)c(Cl)c1 3182194 OJEYOZTYHOSPDK-UHFFFAOYSA-N 376.307 4.998 30 50 GJEA C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C=C(OC(C)=O)CC[C@H]4[C@H]3CC[C@@]21C 71770778 YEYKVQBNDAWJJW-SJUWYAIISA-N 382.500 4.551 30 50 GJEA CCn1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)C2=O)cn1 245253771 OXIQPAHQNCLVTM-TVNDALEESA-N 376.500 4.727 30 50 GJEA Cc1c(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cnn1C 253524380 WKIGFFFJAUQISK-GGTZPERGSA-N 394.559 4.615 30 50 GJEA biogenic CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2C)C2=C(CCCC2=O)N1 1213380 WYADDMYTBUPERL-HSZRJFAPSA-N 387.479 4.706 30 50 GJEA CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccncc1 18244473 IEDHLXIXEGIQAX-QFIPXVFZSA-N 389.499 4.881 30 50 GJEA CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)C2=C(C[C@H](c3ccco3)CC2=O)N1 1129710 CUMQTBBCRKWYIO-LHSJRXKWSA-N 397.496 4.654 30 50 GJEA CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 6782996 RPKYYSHUHVTRFI-FQEVSTJZSA-N 381.447 4.984 30 50 GJEA CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1cccc(Cl)c1 12413030 NZRSLHGKDZDXFQ-QJOMJCCJSA-N 395.875 4.654 30 50 GJEA COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 18142410 ZSWVNGUXNIFYOR-JOCHJYFZSA-N 378.472 4.926 30 50 GJEA CC(=NNc1nnc(SCc2ccc(Cl)c(Cl)c2)[nH]1)c1ccncc1 253476413 LPAWKYZNAMNQJF-UHFFFAOYSA-N 393.303 4.635 30 50 GJEA COc1ccc(C(=O)[C@H]2O[C@@H]2c2ccc(OC)c(OCc3ccccc3)c2)cc1 1848444024 CWFIPXYVZRKGCZ-DNQXCXABSA-N 390.435 4.606 30 50 GJEA CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1 2487318 YERCAVAWDZGQPX-UHFFFAOYSA-N 396.390 4.605 30 50 GJEA O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccccc1O)n1c(nc3ccccc31)N2 4809680 KSWFLBREQGMZSW-FATZIPQQSA-N 397.434 4.751 30 50 GJEA O=C(O/N=C1\CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCCCC1 5816338 MDQCKTQMMULLAQ-XZOUCZQKSA-N 389.408 4.640 30 50 GJEA Clc1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1Cl 19790552 QAIIMHSMRAHPMJ-WSDLNYQXSA-N 382.722 4.799 30 50 GJEA COc1cc(/C=N/n2cnnc2)cc(Cl)c1OCc1cccc2ccccc12 1182407 SNALQEJLQUPINY-OPEKNORGSA-N 392.846 4.555 30 50 GJEA CC(=O)[C@H](C(=O)Nc1ccc(F)cc1)[C@@H](c1ccc2ccccc2c1)C(C#N)C#N 1187582 VEFMLNOKHUKMLJ-GOTSBHOMSA-N 399.425 4.570 30 50 GJEA C(=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)\c1ccccc1 4181391 BAZYTRMGSQCWMO-XQNSMLJCSA-N 381.443 4.805 30 50 GJEA Sc1nnc(-c2ccc(Cl)cc2)n1N=Cc1ccc(Cl)c(Cl)c1 239009525 ATPKCTQVDWCBLS-UHFFFAOYSA-N 383.691 5.076 30 50 GJEA C[N@@+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CC[C@@H](c2ccccc2)C1 239415466 UNBTXRCODKXEEN-RNWIMVQKSA-N 394.538 4.931 30 50 GJEA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC(=O)[C@@]12C 257347722 RMEZJKHOZLUOHB-UDDTUEAMSA-N 388.548 4.606 30 50 GJEA CC1(C)CN(c2ccc(C(=O)/C=C/c3cccc(Br)c3)cc2)C1=O 4084667 SYLOXJZMKIBDGA-IZZDOVSWSA-N 384.273 4.718 30 50 GJEA C=CCCC(=O)N(Cc1cccnc1)CC1CCN(Cc2ccccc2C)CC1 12460173 NQHGFUHJZVEKII-UHFFFAOYSA-N 391.559 4.597 30 50 GJEA CCSc1nnc(Sc2nc3c(c(C#N)c2C#N)CCCCCC3)s1 225454849 XQCXVMZBBPQUEL-UHFFFAOYSA-N 387.559 4.599 30 50 GJEA CN(C)c1ccc([C@@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)cc1 1226285 HBGJYINZODNYJP-NRFANRHFSA-N 383.447 4.776 30 50 GJEA C=CCNC(=O)c1c(NC(=O)c2oc3ccccc3c2C)sc2c1CCCC2 3003835 YWAZTHWGGXVYPH-UHFFFAOYSA-N 394.496 4.850 30 50 GJEA C[S@](=O)C1(C/N=C(O)/C=C/c2ccc(-c3ccc(F)cc3)s2)CCC1 328598567 NGNOIISYYAWDPN-NRGMSUJUSA-N 377.506 4.825 30 50 GJEA Cc1ccc(-c2csc(C(=O)NCc3ccc(C#N)o3)c2-n2cccc2)cc1 1875326881 QAXRAAQRZCKJTE-UHFFFAOYSA-N 387.464 4.909 30 50 GJEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(C)c1)Nc1ccccc1-2 2073837 RWOPCMNVKHOPRL-IBGZPJMESA-N 392.484 4.637 30 50 GJEA Cc1cccc(OCc2ccc(-c3nc(C#N)c(NCc4cccnc4)o3)o2)c1 8614960 PUEVZRGSUGIFER-UHFFFAOYSA-N 386.411 4.701 30 50 GJEA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3noc4c3CCCC4)c2C#N)C1 4881292 YSLLOKYIJDDBBV-LBPRGKRZSA-N 383.517 4.890 30 50 GJEA CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C#N)cc1 5175497 SQHXZZGWAVGZNX-QHCPKHFHSA-N 385.467 4.721 30 50 GJEA C/C(=N/Nc1nc(SCc2ccc(Cl)c(Cl)c2)n[nH]1)c1ccncc1 6854978 LPAWKYZNAMNQJF-FBHDLOMBSA-N 393.303 4.635 30 50 GJEA CC/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(O)cc1 19808254 YSRONMBYTVPWRR-IMVLJIQESA-N 397.522 4.894 30 50 GJEA COc1cc(/C=N/c2ccc(Br)c(Cl)c2)ccc1OC(C)=O 669870 QODHKDZVPWBRFU-DJKKODMXSA-N 382.641 4.787 30 50 GJEA CCCNC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccccc1 12652188 DZIUXCZKZLSHOL-JOCHJYFZSA-N 375.472 4.787 30 50 GJEA N#CCc1cccc(NC(=O)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)c1 455905280 LQDRNNPNOAZUPN-UHFFFAOYSA-N 376.435 4.785 30 50 GJEA C[C@@H](NC(=O)N1[C@H]2CC[C@@H]1C[C@H](c1ccccc1)C2)c1ccc(C#N)cc1F 2325702161 LHRBJASOBVINDO-GEALJGNFSA-N 377.463 4.879 30 50 GJEA Oc1ccc(C=NNc2nc(-c3ccccc3Cl)nc3ccccc23)c(O)c1 252620103 LXLJEJZHQAYOKY-UHFFFAOYSA-N 390.830 4.807 30 50 GJEA C=CCSC1=N/C(=C\c2cc(Br)ccc2OCC)C(=O)S1 3003270 WUKWNQLBPDWHEE-XFXZXTDPSA-N 384.320 4.737 30 50 GJEA COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1 5092396 SHTKEQRTJTVNGN-QHCPKHFHSA-N 390.483 4.858 30 50 GJEA CSc1ccc([C@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(C)=O)cc1 5103180 LPSZKJAWZSWYRM-QFIPXVFZSA-N 378.497 4.935 30 50 GJEA CC(=O)[C@H](C)CCCC/C(O)=N/Cc1nc2cc(Br)ccc2o1 328591780 JHCXGLNIFHEBIA-LLVKDONJSA-N 381.270 4.832 30 50 GJEA CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1F)C(=O)C[C@H]2c1cccnc1 1079623 FRXLQFZVAUFUHZ-HNNXBMFYSA-N 382.410 4.524 30 50 GJEA C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN(CC)CC 4003543 OYYLWGSDMOOPHN-UHFFFAOYSA-N 375.520 4.540 30 50 GJEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1cccc(OCc2ccccc2)c1 4912514 XBHUYYHOZPNRHI-LJQANCHMSA-N 375.468 4.512 30 50 GJEA CN(/N=C\c1ccc(O)cc1O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 19536077 UNVYPRQZSMDVIN-XYGWBWBKSA-N 396.450 4.692 30 50 GJEA COc1ccc(OCc2ccc(-c3c(C#N)c(N)nc4c3CCCCC4)o2)cc1 20601967 KINFLNQLBDPJLL-UHFFFAOYSA-N 389.455 4.652 30 50 GJEA CC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccc(Cl)cc1 169692256 GKPQKDCKSSZERD-ZLNRFVROSA-N 397.902 4.739 30 50 GJEA C=C1C[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(OC(C)=O)C(C)=O 253996158 UDKABVSQKJNZBH-VQLLNBNUSA-N 396.527 4.741 30 50 GJEA COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc(F)c(C)c3)n2)cc1OC 2325719585 JYPYPMJGMRLNJB-OAHLLOKOSA-N 396.443 4.765 30 50 GJEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2c[nH]c3ccccc23)C1=O 19804821 GUBCFEMOYXCCSS-PDGQHHTCSA-N 390.464 4.712 30 50 GJEA C[C@@H]1CCc2c(sc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2C#N)C1 2737314 PRNHJYZWDYAFPM-ZCFIWIBFSA-N 386.345 4.692 30 50 GJEA CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccco2)C2=C(CC(C)(C)CC2=O)N1 2940897 PPQXAUSATHRBIQ-NRFANRHFSA-N 383.488 4.760 30 50 GJEA CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc4ccccc4n32)cc1 4819359 KHNSWXUSKCNVOJ-QFIPXVFZSA-N 386.499 4.760 30 50 GJEA CCCCCCCC[S@@](=O)C[C@H](O)C[S@@](=O)CCCCCCCC 248268484 PHRYBBDFGXUWCV-NZRLSTCCSA-N 380.660 4.566 30 50 GJEA CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=C(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257358837 WSQHRDKBZHNHHA-CGULVCBCSA-N 386.532 4.799 30 50 GJEA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc4c(c3)OCCO4)c2C#N)C1 2845062 NHNGCHLREDLYGS-CQSZACIVSA-N 396.512 4.794 30 50 GJEA CC(C)Cc1c(C#N)c(SCC(=O)Nc2ccccc2)nc2c1CCCC2 3191107 MTWRHNOYKBLBSC-UHFFFAOYSA-N 379.529 4.761 30 50 GJEA C=CCc1ccccc1OCc1nnc(NC(=O)Nc2ccc(F)cc2)s1 4603664 TVTOOZHJACUOKG-UHFFFAOYSA-N 384.436 4.629 30 50 GJEA N#Cc1nn(Cc2csc(COc3ccc(Cl)cc3)n2)c2ccccc12 170594228 UGUIRRSPKBBUSD-UHFFFAOYSA-N 380.860 4.645 30 50 GJEA CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2OC)C[C@H]1c1ccc(CC)cc1 170618899 FKNFFENXZNCHTK-NZQKXSOJSA-N 378.468 4.577 30 50 GJEA C#CCCC1(CCC(=O)N2CCC[C@H]2c2nc3ccccc3n2C(C)C)N=N1 2325892194 DMSBVQXHHYCKRD-IBGZPJMESA-N 377.492 4.636 30 50 GJEA C[C@@H]1CCc2c(sc(NC(=O)c3ccc(Br)s3)c2C#N)C1 1055860 JEZRTMMMFYKTIA-MRVPVSSYSA-N 381.320 4.821 30 50 GJEA COc1cc(Br)cc(/C=N/c2cccc(Br)c2)c1O 1228441 UWHSOOGAZTZURL-CAOOACKPSA-N 385.055 4.676 30 50 GJEA COc1ccc([C@@H]2[C@H]3CCc4cc(OC)ccc4C3=NN2/C(C)=C\C(C)=O)cc1 4472584 KAODRWOOBOLOMB-OEJQAWNNSA-N 390.483 4.520 30 50 GJEA CCc1cc2nncn2c(SCCC(C#N)(c2ccccc2)c2ccccc2)n1 477068165 OAUFEYSNWDEWAB-UHFFFAOYSA-N 399.523 4.679 30 50 GJEA C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1cccs1 2522429 ZZWWPKYDRIRSPH-UHFFFAOYSA-N 384.530 4.540 30 50 GJEA CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1cccc(Oc2ccccc2)c1 16995146 ZYJWZSXMHUZEIN-NRFANRHFSA-N 386.455 4.729 30 50 GJEA COc1ccc(-c2nnc(S)n2N=Cc2ccc(-c3ccccc3)cc2)cc1 239174198 PMRTYMUBLOBNDA-UHFFFAOYSA-N 386.480 4.792 30 50 GJEA Cc1nn(C)cc1/C=N/N=C1\CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C 5697224 QSCIZHIRAXFDOO-XXUOATAPSA-N 390.531 4.765 30 50 GJEA COCCN(C(=O)c1cnc(-c2ccccc2Cl)s1)c1ccc(C#N)cc1 225415445 BDTJJXQYNDGVNI-UHFFFAOYSA-N 397.887 4.628 30 50 GJEA CC(C)[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1 239434031 YXGCKQSCISYXIL-ZZXHUEHTSA-N 395.546 5.517 30 50 GJEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCC 2895669 PYOCKBFYIRMNOE-QFIPXVFZSA-N 397.515 4.787 30 50 GJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)cc1 2990556 UKMMQQFWOBARKN-NRFANRHFSA-N 381.516 4.942 30 50 GJEA O=C(O/N=C/c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)c1ccccc1 3016045 WJLZCZVDNAEKRW-LPYMAVHISA-N 380.331 4.717 30 50 GJEA COc1ccc2c(c1)s/c(=N\N=C\c1ccc(C#Cc3ccccc3)cc1)n2C 4712989 GZGDEDBQEUSZNL-FOWVXNRSSA-N 397.503 4.583 30 50 GJEA N=C(O)c1ccc(N=C(O)/C=C/c2c(F)cccc2F)c(OCC(F)F)c1 328594168 VYDKNLCRSKYABH-FNORWQNLSA-N 382.313 4.793 30 50 GJEA CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccccc1Cl 12413060 SUWIVJBDKMXBJH-QJOMJCCJSA-N 395.875 4.654 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1 19867705 PHTBMPLNBCTDOB-IFXJQAMLSA-N 399.537 4.734 30 50 GJEA O=C(c1ccccc1C(F)(F)F)N1C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C1 263640132 YSILQKCTQNWXKZ-IUCAKERBSA-N 393.249 4.908 30 50 GJEA CC(C)c1csc(C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3)c2)n1 328605208 MLBBNKRNDWZNTD-FXAWDEMLSA-N 396.516 4.687 30 50 GJEA COc1ccc(NC(=S)N/N=C/c2ccccc2OCc2ccccc2)cc1 2597727 FPYZHRFIIUJGFL-HZHRSRAPSA-N 391.496 4.595 30 50 GJEA C=CCSc1nnc(-c2ccc(NC(=O)c3ccccc3Cl)cc2)n1C 4725595 SRNPUQDQAIGBFQ-UHFFFAOYSA-N 384.892 4.666 30 50 GJEA CCOc1cc(/C=N/O)cc(Cl)c1OCc1ccc(Br)cc1 16688412 JKMIDPRBXMDAQM-DJKKODMXSA-N 384.657 4.888 30 50 GJEA C=CCOc1ccccc1-c1c(-c2ccccc2)ncn1[C@@H]1CCC(=O)N(C)C1 65380525 HAPFKZQXAYFBMA-LJQANCHMSA-N 387.483 4.575 30 50 GJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)c(F)c1 2190475 HJEMXWGGIUQZOP-IBGZPJMESA-N 389.442 4.522 30 50 GJEA Cc1c(/C=C2/C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)CC2=O)cnn1C 118916357 HGOFOKBAWUKDED-FHVOJRSXSA-N 396.575 4.695 30 50 GJEA CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccccc2C)C2=C(CCCC2=O)N1 1175301 CIFGOGIPNFAWNY-QFIPXVFZSA-N 390.458 4.741 30 50 GJEA COc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(F)(F)F)cc2)c1 6007347 ONIUZOIYUPPJFH-UFFVCSGVSA-N 378.379 4.517 30 50 GJEA Cc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(C)c3C)C(=O)N2C)cc1C 12462902 KBNDIVVONRRSJB-VLZBMTSBSA-N 395.528 4.510 30 50 GJEA Cc1c(Cl)cccc1N/C(=N/S(=O)(=O)c1cccs1)c1ccccc1 18086408 HWBIAPFYBHJOFE-UHFFFAOYSA-N 390.917 4.958 30 50 GJEA C=C1C(=O)O[C@@H]2[C@H]1CCC1=CCC[C@@](C)(C1)[C@H]2OCOCC[Si](C)(C)C 257357810 PZUBRFJGQRFMIK-JTJHWIPRSA-N 378.585 4.692 30 50 GJEA C=CCNC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 408514424 LTCBIAFRMRVKSJ-UHFFFAOYSA-N 380.879 4.520 30 50 GJEA O[C@H](c1ccccc1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 100293411 PPDYSFHQEPJGNG-SFYZADRCSA-N 392.164 4.755 30 50 GJEA N#C[C@]1(C(=O)Nc2ccc(C(=O)O)cc2)CC2c3ccccc3C1c1ccccc12 1216680 OQONOPIMENPHMU-XUNZJTMSSA-N 394.430 4.514 30 50 GJEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1Cl 19855135 JFQPGVCWXIAOJM-QGZVFWFLSA-N 392.282 4.691 30 50 GJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3)CC(=O)O4)C2=O)cc1 217592008 MATAKLXMSTUHGS-IAFWPLRWSA-N 398.414 4.752 30 50 GJEA biogenic Cc1c(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cnn1C 245239093 FEOGWSYHLNRMLI-LXZONEHDSA-N 396.575 4.695 30 50 GJEA Cc1ccc2c(-c3ccccc3)nc(N/N=C/c3cnc4ccccc4n3)nc2c1 408525802 LXJACOCGLZVFHM-CVKSISIWSA-N 390.450 4.994 30 50 GJEA COc1ccc(NC(=S)N/N=C/c2cccc(OCc3ccccc3)c2)cc1 6299404 PBSUIHZPJWCUKR-HZHRSRAPSA-N 391.496 4.595 30 50 GJEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1csc2nc(-c3cccc(OC)c3)cn12 12442737 DMSHFFYVWKBBTG-NVXWUHKLSA-N 393.512 4.807 30 50 GJEA Brc1ccsc1/C=N/N=C/c1sccc1Br 2026973 YLSSFIOWHAUBCK-ACFHMISVSA-N 378.114 4.788 30 50 GJEA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 19855506 YNQKQKSPLBNSLS-OAQYLSRUSA-N 394.515 4.562 30 50 GJEA CCOc1cc(C#N)c(NC(=O)COc2ccc3ccccc3c2)cc1OCC 1080812 MBTRCKALYAZNAD-UHFFFAOYSA-N 390.439 4.526 30 50 GJEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccccc1OCc1ccccc1 4912504 IHAUYRDVEBMPGN-GOSISDBHSA-N 375.468 4.512 30 50 GJEA CCn1ncc(C(=O)/C=C/c2ccc(COc3ccc4c(c3)CCC4)o2)c1C 6556033 IGKRWAJDPURVSJ-VAWYXSNFSA-N 376.456 4.768 30 50 GJEA Cc1cc(=O)oc2cc(OC/C(=N\O)c3ccc(Cl)cc3)c(Cl)cc12 15769302 DBDLKGSJFVMCDL-RCCKNPSSSA-N 378.211 4.666 30 50 GJEA CCn1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n1 118921954 FIYXFGTYJVDMTO-YJVGPMGZSA-N 394.559 4.789 30 50 GJEA O=C1CCCC2=C1[C@@H](c1cccnc1)Nc1ccc(C(=O)c3ccccc3)cc1N2 864945 FNALTXYLEFCPQV-XMMPIXPASA-N 395.462 4.898 30 50 GJEA O=C(Oc1ccc(F)cc1C(=O)/C=C/c1cccs1)c1cccc([N+](=O)[O-])c1 4833985 FHGXJLIVUSTIMP-BQYQJAHWSA-N 397.383 4.911 30 50 GJEA Cc1ccc([C@H]2C[C@H](C)N(C(=O)CCCCOc3cccc(C#N)c3)C2)cc1 241897143 TVYPCWVQDCFQQB-UGKGYDQZSA-N 376.500 4.820 30 50 GJEA Cc1ccc([C@@H]2C[C@H](C)N(C(=O)CCCCOc3cccc(C#N)c3)C2)cc1 241897142 TVYPCWVQDCFQQB-SIKLNZKXSA-N 376.500 4.820 30 50 GJEA OC(CC#CCN1CC[C@H](c2ccccc2)C1)(c1ccccc1)c1ccccc1 1809686 WVMZKWJXFUPLNC-DEOSSOPVSA-N 381.519 4.806 30 50 GJEA C#CCOc1ccc(/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)cc1 2817253 VWSASHKHEJAKSP-SILNSSARSA-N 393.533 4.533 30 50 GJEA C[C@H]1CCc2c(sc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2C#N)C1 2737313 PRNHJYZWDYAFPM-LURJTMIESA-N 386.345 4.692 30 50 GJEA COc1ccccc1-c1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cn1 5671299 NEQLLNROLBDLIS-UHFFFAOYSA-N 381.455 4.595 30 50 GJEA Cc1c(/N=C/c2ccc(OCc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 100807704 QSZKJUQQZAXXQM-YZSQISJMSA-N 397.478 4.814 30 50 GJEA C#CCCC1(CCC(=O)Nc2cccc(-c3cn4c(n3)[C@H](C)CCC4)c2)N=N1 1875368583 BWVRIKNDGLTENI-MRXNPFEDSA-N 375.476 4.742 30 50 GJEA O=C1C[C@@H](c2ccccc2C(F)(F)F)C2=C(C[C@H](c3cccs3)CC2=O)N1 4916020 JRYFJYCQUXHNCA-AAEUAGOBSA-N 391.414 4.771 30 50 GJEA C=CCCC(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3cccc(C)c3)c2)C1 11817076 PHRKGHVGPYXFGW-NRFANRHFSA-N 376.500 4.805 30 50 GJEA Cc1c(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C 118925282 FEOGWSYHLNRMLI-AMTGGOBGSA-N 396.575 4.695 30 50 GJEA C=CCc1ccccc1OCc1nnc(NC(=O)Nc2ccc(C)cc2)s1 9165418 KRJXHFJLINSOTO-UHFFFAOYSA-N 380.473 4.798 30 50 GJEA C=CCC(=O)N1CCC(C(=O)Nc2cccc(-c3cccc(Cl)c3)c2)CC1 12473079 PCBCJEULXURVQM-UHFFFAOYSA-N 382.891 4.760 30 50 GJEA O=C1N/C(=N\c2ccc(Cl)cc2)S[C@H]1Cc1cccc(C(F)(F)F)c1 16977580 MGJFLAHLODASKL-AWEZNQCLSA-N 384.810 4.821 30 50 GJEA C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(C)cc3)cc2)SC1=S 22275934 XDWRIJLPNQYNGK-AQTBWJFISA-N 395.505 4.601 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O 253508400 IEHDXOQKCITCEQ-MFJJOORBSA-N 396.575 4.695 30 50 GJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Cl 2055428 DLBILDPMXKHOFY-LJQANCHMSA-N 387.907 4.897 30 50 GJEA Brc1cc(/C=N/Nc2cccc3cccnc23)oc1Br 5008853 KISRDYOQLDDCKA-QGMBQPNBSA-N 395.054 4.799 30 50 GJEA CN(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(C)(C)C)cc2)cc1 5789579 SIUUHWIDPQMLIE-HYARGMPZSA-N 379.533 4.853 30 50 GJEA CC(C)c1ccc(N[C@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)cc1 12304573 CCQRPIOCKSGZNH-VWLOTQADSA-N 376.544 4.620 30 50 GJEA COc1ccc(-c2cc(-c3cccc(Br)c3)c(C#N)c(N)n2)cc1 18142419 VRGKDTFQDYCZFO-UHFFFAOYSA-N 380.245 4.641 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2ccccc2c1 45027549 WGIPWOGYHIYWNS-NRFANRHFSA-N 375.468 4.617 30 50 GJEA O=C(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95681714 AAEJJSZYNKXKSW-UHFFFAOYSA-N 392.111 4.590 30 50 GJEA C1=Cc2ccccc2C(/N=C2\SCCN2C2=NCCS2)c2ccccc21 100046078 OWLQZFQCFCNPKV-LNVKXUELSA-N 377.538 4.767 30 50 GJEA Cc1c(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cnn1C 253531999 FEOGWSYHLNRMLI-SXFYOBMKSA-N 396.575 4.695 30 50 GJEA C=C1C(=O)O[C@@H]2[C@@H]1CCC1=CCC[C@@](C)(C1)[C@H]2OCOCC[Si](C)(C)C 257357809 PZUBRFJGQRFMIK-BNDYYXHWSA-N 378.585 4.692 30 50 GJEA CCOc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)CCC2 726533 LUWXUSJGYXEDKF-QFIPXVFZSA-N 395.499 4.539 30 50 GJEA CC(C)(C)C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 5013323 NIZLSOQLPISIMB-LLVKDONJSA-N 377.579 4.630 30 50 GJEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@@H](c3ccccc3F)[C@@H]1CC2 5017847 WEWIAKBYPVWNNM-ITUHNFCISA-N 378.447 4.651 30 50 GJEA C=CCCC(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1 12612044 DTHYKLLTPKDEDZ-LJQANCHMSA-N 380.463 4.636 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc2ccccc12 19774688 QGSRBQLXJCLTSQ-NRFANRHFSA-N 375.468 4.617 30 50 GJEA CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\Nc1ccc2c(c1)C(=O)c1ccccc1C2=O 25761684 OPGFGDNFRNOFSE-VRGWTNJWSA-N 385.463 4.783 30 50 GJEA O=C(/C=C\c1ccco1)c1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2[nH]c1=O 37363863 TVDCKXFZTLYPQU-LUAWRHEFSA-N 386.363 4.592 30 50 GJEA FC(F)(F)c1ccccc1C=NN1CCN(Cc2ccccc2Cl)CC1 244795647 RKVOPXLPFFUWDS-UHFFFAOYSA-N 381.829 4.511 30 50 GJEA CC1CCN(Cc2csc(N=C(O)Cc3csc(C(C)(C)C)n3)n2)CC1 328747975 LVLBJVLCJDPHAR-UHFFFAOYSA-N 392.594 4.960 30 50 GJEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/N=C(/O)[C@@H]1C[C@H]1c1cccc2ccccc12 330285881 ZJHAPFSMCYLUHG-KGSLCBSSSA-N 389.499 4.780 30 50 GJEA CC1(C)OB([C@@]23CCN(Cc4ccc5ccc(Cl)cc5n4)C[C@H]2C3)OC1(C)C 1776003040 RNWORKAIOCJCRF-OPAMFIHVSA-N 398.743 4.946 30 50 GJEA COC(=O)CSc1nc(-c2ccccc2)cc(-c2cccc(F)c2)c1C#N 652838 HOYSORCPFGYUPJ-UHFFFAOYSA-N 378.428 4.691 30 50 GJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1Cl 2055228 SDOYACVODUIOTB-QGZVFWFLSA-N 394.298 4.915 30 50 GJEA CCCCCCCCCCCCCCOCCOCCOCCOCCO 88260008 OARYCGKAYBBHAM-UHFFFAOYSA-N 390.605 4.746 30 50 GJEA COC(=O)Cc1ccccc1C/N=C(/O)[C@@H](C)Oc1ccc(Cl)cc1Cl 328589991 SJWQILZUZIMIHQ-GFCCVEGCSA-N 396.270 4.633 30 50 GJEA N#Cc1cc(-c2sccc2Cl)[nH]c1N1CCN(c2ccc(F)cc2)CC1 1383447 DIJPJIWPXVYSDT-UHFFFAOYSA-N 386.883 4.734 30 50 GJEA O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)n1c(nc3ccccc31)N2 4702789 SJYRFKUOIBEKAH-LJQANCHMSA-N 394.272 4.821 30 50 GJEA CCC[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1 239338862 LIEJILKXNSLXJY-ZZXHUEHTSA-N 395.546 5.661 30 50 GJEA COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(O)=Nc1cccc(F)c1F 328604847 LLAAFNKOBAVRFO-RBZFPXEDSA-N 399.397 4.525 30 50 GJEA COC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(SC)cc2)C1=O 4872751 YEYJNUYSVFYUAB-VBKFSLOCSA-N 383.494 4.562 30 50 GJEA C#CCn1c(=O)c(CN[C@H](C)c2cccc3ccccc23)cc2ccc(OC)cc21 11782810 ZZTATJAYFOMEIM-GOSISDBHSA-N 396.490 4.647 30 50 GJEA CC(O)=Nc1cccc(N=c2[nH]nc(SC[C@H]3CCC(F)(F)C3)s2)c1 328589757 WYNSYOKBOHYRQD-NSHDSACASA-N 384.477 4.839 30 50 GJEA Cn1nc(C(F)F)c2cc(C(=O)[C@@H](C#N)c3nc4ccccc4s3)sc21 483446692 YFNXJYRPWPPSTO-SECBINFHSA-N 388.424 4.672 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118921964 WEMMMOPGBRUKBZ-IEBVWGNLSA-N 392.543 4.823 30 50 GJEA CC(=O)[C@@H]1[C@H](c2ccc(OC(C)C)cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 226837593 WTCVWOQOQLSCBX-VXNXHJTFSA-N 397.478 4.590 30 50 GJEA Cc1c(/C=C2/C[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4CC[C@]3(C)C2=O)cnn1C 253534548 SGZGWFBJNFOJSO-UDWYXCNRSA-N 392.543 4.823 30 50 GJEA C=CCc1ccc2ccc(/C=C/c3ccccc3OC(C)=O)nc2c1OC(C)=O 4841827 FJVMMEWKAURMJC-WYMLVPIESA-N 387.435 4.984 30 50 GJEA COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1 18249627 YDDKXSZTPZQALC-QHCPKHFHSA-N 390.483 4.858 30 50 GJEA CCCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)NC(=S)[C@@H]2C#N)cc1 22591732 RYLDUYOQSSLHHW-VQIMIIECSA-N 382.529 4.663 30 50 GJEA CCSc1nnc(N/N=C\c2ccccc2OCc2ccccc2Cl)[nH]1 6488936 OOBCMTIOAYCNEL-JAIQZWGSSA-N 387.896 4.595 30 50 GJEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2c(Cl)cccc2Cl)cc1 2219889 JLQJTWPNVKIFMJ-DJKKODMXSA-N 379.272 4.805 30 50 GJEA Cn1nccc1C(=O)/C=C\c1ccc(COc2c(Cl)cccc2Cl)o1 6827519 LMYBHDCSAATYRG-FPLPWBNLSA-N 377.227 4.795 30 50 GJEA C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1OC)CCC3 1115838 IXDUQPJFZUFLTG-UHFFFAOYSA-N 384.526 4.613 30 50 GJEA C=C(C)COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC 1193445 YMHMMBKSKFYSMJ-YVLHZVERSA-N 383.831 4.648 30 50 GJEA Cc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2C)=C(Cl)C1=O 2143471 NXMADLXBVOWJTB-UHFFFAOYSA-N 387.266 4.880 30 50 GJEA Cc1ccc(-c2nnc(SCC#CCOC(=O)c3ccccc3Cl)o2)cc1 2812598 LKSJRTRWOHGYCA-UHFFFAOYSA-N 398.871 4.651 30 50 GJEA CCn1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cn1 118928049 PWQGLTOZXWPJJS-IQUDDEAWSA-N 394.559 4.789 30 50 GJEA CC1(C)OB(c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)OC1(C)C 206233548 VHUGESOJEBDHSY-UHFFFAOYSA-N 380.171 4.677 30 50 GJEA C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cccs1 720468 YRQAIEREPKGMEJ-UHFFFAOYSA-N 398.557 4.849 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(C)cc1 853780 VXGKUISGXXQKDR-XXBNENTESA-N 387.479 4.530 30 50 GJEA C=CCN(C(=O)c1cccc(OC)c1)c1nnc(-c2ccc(Cl)cc2)s1 1116218 MUZSGTHKVNQAKU-UHFFFAOYSA-N 385.876 4.700 30 50 GJEA CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cn1 245239677 LNURYWGKYJSNOL-NRYWVNDXSA-N 396.575 4.869 30 50 GJEA Cc1c(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C 1857525372 FEOGWSYHLNRMLI-CFLHRJRCSA-N 396.575 4.695 30 50 GJEA OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 2541372 FVFREHJGVAWXEQ-UHFFFAOYSA-N 384.238 4.806 30 50 GJEA C=C/C=N/N=C1/c2ccccc2C(=O)[C@@H]1C(=O)C(c1ccccc1)c1ccccc1 100202794 DZDKTKPIBKYPSR-WHUHFWRHSA-N 392.458 4.861 30 50 GJEA C[C@@H](CNC(=O)Nc1cccc(Oc2ccc(C#N)cn2)c1)Cc1cccs1 225428452 FFFWWTQGKVJXMH-OAHLLOKOSA-N 392.484 4.807 30 50 GJEA C=CC[C@]1(O)[C@H](C)[C@@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@H]1C 239274873 AUYAXWJFEBJXAN-BYJKRWCMSA-N 390.354 5.958 30 50 GJEA COc1ccc(N2CCN(c3[nH]c(-c4ccc(Cl)cc4)cc3C#N)CC2)cc1 3108072 APIIMWRSUXCLIQ-UHFFFAOYSA-N 392.890 4.542 30 50 GJEA Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1 4794479 IHJZWZNTXRYAMA-JOCHJYFZSA-N 375.468 4.967 30 50 GJEA COc1ccc(N/C=C2\CCn3c2c(C#N)c2ncnc(-c4ccccc4)c23)cc1 100507258 NDHPYSVQQPMCKD-SAPNQHFASA-N 393.450 4.835 30 50 GJEA CC1(C)OB(c2cccc(OCc3ccc(C(F)(F)F)cc3)c2)OC1(C)C 305170020 AUYUJIJAJWLWKH-UHFFFAOYSA-N 378.199 4.584 30 50 GJEA CC(C)n1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@H](C)c2ncc(-c3ccccc3)o2)cn1 328628329 NPGVUVMBFZNUMP-MOXGXCLJSA-N 394.475 4.914 30 50 GJEA Cc1ncn(Cc2cccc(NC3CCN(c4ccc(C#N)cc4)CC3)c2)c1C 2325720188 ICEZFBOCLYYJPX-UHFFFAOYSA-N 385.515 4.501 30 50 GJEA C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)Nc1ccc(Cl)cc1 6743897 DUOZKYCUSPQOCW-UHFFFAOYSA-N 382.851 4.919 30 50 GJEA C(=NN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1c[nH]c2ccccc12 238882223 CTKVQQDTOWYBLG-UHFFFAOYSA-N 392.506 4.889 30 50 GJEA C[C@@H]1C/C(=C/c2cccc(OCC#N)c2)C(=O)/C(=C/c2cccc(OCC#N)c2)C1 253396826 JYOMMTVBWPQHSX-FEUMLFTPSA-N 398.462 4.957 30 50 GJEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1 2055490 CHPJCUXGCUFTHY-IBGZPJMESA-N 385.891 4.673 30 50 GJEA C=C(C)COc1ccc(NC(=O)NCc2cccc(CN3CCCC3)c2)cc1 299797920 OUSFVTJDGFAPOE-UHFFFAOYSA-N 379.504 4.559 30 50 GJEA Fc1ccc(Br)cc1/C=N/n1c(-c2ccccc2F)n[nH]c1=S 6102781 BFLCVIJHCOGYJE-UFWORHAWSA-N 395.232 4.531 30 50 GJEA Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cc(Br)ccc1F 6208392 HDBJOAUWNNLMOD-DJKKODMXSA-N 391.269 4.700 30 50 GJEA C=CCOc1ccccc1-c1c(-c2ccccc2)ncn1[C@H]1CCC(=O)N(C)C1 65380526 HAPFKZQXAYFBMA-IBGZPJMESA-N 387.483 4.575 30 50 GJEA O=C(c1ccccc1C(F)(F)F)N1C[C@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1 263640133 YSILQKCTQNWXKZ-RKDXNWHRSA-N 393.249 4.908 30 50 GJEA CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 253501628 PSGAAPLEWMOORI-IEQKEBIBSA-N 386.532 4.655 30 50 GJEA in-vitro CCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)O 59303559 XLVRFPVHQPHXAA-LJQANCHMSA-N 396.505 4.955 30 50 GJEA biogenic,in-vitro CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1 826247 KUMBOZOVAHYAQG-HSZRJFAPSA-N 387.479 4.706 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 4759914 JZEGZNNTOQMALZ-QGZVFWFLSA-N 380.271 4.524 30 50 GJEA O/C(CN1CCCCC1)=N\c1nc(-c2ccc(Br)cc2)cs1 49979759 XJGGKGASEFXXBD-UHFFFAOYSA-N 380.311 4.647 30 50 GJEA CCn1ccc(/C=C2\C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n1 1857525416 FIYXFGTYJVDMTO-WSLNJBDLSA-N 394.559 4.789 30 50 GJEA CCOc1ccc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1Cl 780220 UDJQRTJHAKRPSM-UHFFFAOYSA-N 385.891 4.782 30 50 GJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl 2055427 DLBILDPMXKHOFY-IBGZPJMESA-N 387.907 4.897 30 50 GJEA C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1ccc(C)cc1 2448229 STGGGCMHECEPQN-UHFFFAOYSA-N 392.528 4.787 30 50 GJEA CCn1nccc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O 245241306 ZZCLFVCHZVPTRZ-UWSXIKQHSA-N 396.575 4.869 30 50 GJEA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(C)s2)C2=C(CCCC2=O)N1 1187922 CZPLLMHQLZPDJH-OAQYLSRUSA-N 385.529 4.900 30 50 GJEA C(#Cc1ccccc1)CSc1nnc(SCC#Cc2ccccc2)s1 1832705 KLLSZUUIOKGMOR-UHFFFAOYSA-N 378.547 4.826 30 50 GJEA O=[N+]([O-])c1ccc([C@@H]2CCCC/C2=N/OCc2ccc(F)cc2)c([N+](=O)[O-])c1 5768516 YVLYOZLSBBAAJJ-XMMQZVGTSA-N 387.367 4.873 30 50 GJEA CCOc1ccccc1[C@@H]1NC(=O)NC(c2ccccc2)=C1C(=O)c1ccccc1 673556 OIXQGRWFKPDCKR-QHCPKHFHSA-N 398.462 4.733 30 50 GJEA CCOC(=O)c1sc(NC(=O)c2cccc(Cl)c2Cl)c(C#N)c1C 1156955 DRRJNSFXESYANP-UHFFFAOYSA-N 383.256 4.664 30 50 GJEA C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cccs1 2522914 HAUZVPGWIUAIRB-UHFFFAOYSA-N 384.530 4.540 30 50 GJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cccc(Cl)c1 12385061 ABOQERGRBXORKG-CCMJGWDWSA-N 396.874 4.571 30 50 GJEA COc1cc([C@H](C#N)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)ccc1O 13153782 LDPSJDUBOPDQBV-YADHBBJMSA-N 383.451 4.817 30 50 GJEA Cc1ccc(N2CCC[C@@H](/N=C(/O)C3(Sc4ccccc4)CCCC3)C2)nn1 329641769 ZWLYERFSCMUQMI-GOSISDBHSA-N 396.560 4.815 30 50 GJEA COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cccc(Cl)c1Cl 6166211 PBEWVRYLGJYDNZ-DJKKODMXSA-N 379.272 4.805 30 50 GJEA CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccccc2F)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 706058 NWFHFVVSRPURLP-FSSWDIPSSA-N 399.469 4.968 30 50 GJEA C=CCc1cc(CN2C[C@H]3CCC[C@](O)(CC)[C@H]3C2)cc(OC)c1OC(C)C 1704302105 CLQSCUAKOQWHIU-ZFGGDYGUSA-N 387.564 4.584 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1Cl 4624632 UYMLFJLJPRNYKU-MRXNPFEDSA-N 394.298 4.770 30 50 GJEA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(F)c2)C2=C(CCCC2=O)N1 19536739 XPVPHQJRVKNJQO-JOCHJYFZSA-N 391.442 4.537 30 50 GJEA CN1CCC[C@H](C/N=C(/O)N[C@@H]2CCCOc3ccccc32)[C@H]1c1cccs1 329796301 DQMYWYMOEFWYNQ-BLIXFSHQSA-N 399.560 4.549 30 50 GJEA C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1cccs1 2522431 LZYQWQVAGTWZOA-UHFFFAOYSA-N 398.557 4.794 30 50 GJEA O=C(O)c1cccc(N2C(=S)N/C(=N\c3ccccc3)C23CCCCC3)c1 5557034 XJSDIYGWAFKVCU-UHFFFAOYSA-N 379.485 4.512 30 50 GJEA COc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CCC2 19535781 YDTUIQFXAWKFNS-QFIPXVFZSA-N 395.499 4.539 30 50 GJEA C=C1C[C@H](O)[C@H](/C=C/[C@H](O)C(C)(C)CCCC)[C@H]1C/C=C\CCCC(=O)O 27640085 WMLGLMGSFIXSGO-BXCHAHQVSA-N 378.553 4.874 30 50 GJEA in-vitro C=CCC[C@@H](CC(C)C)C(=O)NCCN(C(=O)[C@H](CC=C)CC(C)C)C1CC1 1875295471 ZDLJBAOEUCHMCE-LEWJYISDSA-N 390.612 4.961 30 50 GJEA CN(C)c1ccc(-c2nc(C(F)(F)F)cc(C(F)(F)C(F)(F)F)n2)cc1 136573672 WBFIJOBLRGJXMI-UHFFFAOYSA-N 385.258 4.883 30 50 GJEA C=CCn1c(SCC(=O)c2ccc(CC)cc2)nnc1-c1cccc(OC)c1 716255 NJGMYTUITHIAAL-UHFFFAOYSA-N 393.512 4.677 30 50 GJEA N#Cc1c(SCC(=O)c2cccs2)nc2c(c1-c1ccncc1)CCCC2 754896 ZZKXLSKDKLWXKZ-UHFFFAOYSA-N 391.521 4.931 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(C)cc1 853779 VXGKUISGXXQKDR-AUSIDOKSSA-N 387.479 4.530 30 50 GJEA Sc1nnc(-c2cccnc2)n1/N=C/c1c2ccccc2cc2ccccc12 5650277 NGXBISHLZKIFSW-ZVHZXABRSA-N 381.464 4.817 30 50 GJEA COc1cccc(-c2nc(/C=C/C(=O)c3ccc([N+](=O)[O-])cc3F)cs2)c1 253424116 AOSCDCIPORMSDE-VMPITWQZSA-N 384.388 4.762 30 50 GJEA CCn1c2ccccc2c2nnc(N/N=C/c3ccc(Cl)cc3Cl)nc21 4991720 DUZGBPQWDREEND-UFFVCSGVSA-N 385.258 4.752 30 50 GJEA COc1ccc2cc([C@H](C#N)OC(=O)OC[C@@H]3O[C@H]3c3ccccc3)ccc2c1 62232923 HDHFVICVWRKCHQ-FKBYEOEOSA-N 389.407 4.706 30 50 GJEA in-vitro Cc1nn(C)cc1/C=C1/C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118915885 IEHDXOQKCITCEQ-ZIBYUHMBSA-N 396.575 4.695 30 50 GJEA Cc1cnc([C@H](C)/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccccc2C)s1 328602110 AFUHFTUGAAWJCS-BXWFABGCSA-N 396.516 4.741 30 50 GJEA C[C@@H]1CC(C)(C)OB(c2ccc(OCc3ccccc3)c(C(F)(F)F)c2)O1 169794657 SGAGEEIYQHBNKD-CQSZACIVSA-N 378.199 4.584 30 50 GJEA CCN(Cc1noc(C2CCC2)n1)C(=O)c1ccc(-c2ccccc2C#N)cc1 426734003 LEZNQBRBVYPSTH-UHFFFAOYSA-N 386.455 4.538 30 50 GJEA CCCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 4914532 CJWFSDPPFHKYLS-FXAWDEMLSA-N 393.458 4.619 30 50 GJEA COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](CC(C)C)CC(=O)O3)C1=O 263586155 QSAHKSFATIFXCT-MXDDHBLUSA-N 378.424 4.750 30 50 GJEA biogenic COc1ccc([C@@H]2Nc3ccccc3C(=O)N2O)cc1COc1ccccc1C 655432 JJPFJZAXMYVAOT-JOCHJYFZSA-N 390.439 4.538 30 50 GJEA CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(F)c2)C2=C(CC(C)(C)CC2=O)N1 757968 XONKKKQGHJJCHW-NRFANRHFSA-N 397.490 4.916 30 50 GJEA CC(C)=C1Oc2c(ccc3c2[C@H](c2ccc(OC(C)C)cc2)CC(=O)O3)C1=O 217685959 URMCPNLZPMPMEP-KRWDZBQOSA-N 378.424 4.784 30 50 GJEA biogenic C=CCN(CC=C)C(=S)Nc1sc(-c2ccccc2)cc1C(=O)OCC 2852353 BLQFQLVJYRYOGP-UHFFFAOYSA-N 386.542 4.963 30 50 GJEA C=CCSc1nnc2c(n1)O[C@H](c1ccc(OCC)cc1)Nc1ccccc1-2 2874315 GGIRNWQBVSDTFF-LJQANCHMSA-N 392.484 4.719 30 50 GJEA C=CCn1nc(C)c(-c2c(-c3ccccc3)ncn2Cc2cc(C3CC3)[nH]n2)c1C 67855558 LKBQLDNUZUMRRZ-UHFFFAOYSA-N 398.514 4.865 30 50 GJEA C=CCn1c(SCc2cccc(F)c2)nc2sc3c(c2c1=O)CCCC3 731848 FPXLHFWRKNMMHN-UHFFFAOYSA-N 386.517 4.954 30 50 GJEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc(CC)cc1)Nc1ccccc1-2 2073843 QFWZLGJCDRSOFL-IBGZPJMESA-N 376.485 4.882 30 50 GJEA CCOc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccccc1Cl)C2 6819482 YXPCUTASEUXWOE-PBHICJAKSA-N 395.886 4.743 30 50 GJEA O=C(c1ccccc1)c1cc(Cl)ccc1NC=C1C(=O)c2ccccc2C1=O 1229784 YZUFWGIJESUIMB-UHFFFAOYSA-N 387.822 4.946 30 50 GJEA C/C=N/N=C1/c2ccccc2C(=O)[C@@H]1C(=O)C(c1ccccc1)c1ccccc1 100074513 IKWSJQIXRGFICA-JVUYRHIKSA-N 380.447 4.695 30 50 GJEA Cc1c(/C=C2\C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C 118921973 SGZGWFBJNFOJSO-IEBVWGNLSA-N 392.543 4.823 30 50 GJEA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC(=O)[C@]12C 257359226 ZBOSYSDRXVXLAH-CEMHDZANSA-N 386.532 4.526 30 50 GJEA CCn1cc(/C=C2\C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cn1 1857525428 PWQGLTOZXWPJJS-HGXDNROVSA-N 394.559 4.789 30 50 GJEA CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2COCc1ccccc1 628805 VNJGUCONFOZMJY-UHFFFAOYSA-N 393.527 4.709 30 50 GJEA C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cc4ccccc4o3)c2C#N)C1 1131158 FHAZMMAEJVOFRT-LLVKDONJSA-N 395.509 4.618 30 50 GJEA Cc1c(Cc2ccccc2)c(NCCCN(C)C)n2c(nc3ccccc32)c1C#N 4135821 SIJJBZIFJBMRJT-UHFFFAOYSA-N 397.526 4.622 30 50 GJEA COc1ccc([C@@H]2[C@@H]3CCc4ccc(OC)cc4C3=NN2/C(C)=C/C(C)=O)cc1 4472587 NNXKGGWWJYERMP-AINYZZLYSA-N 390.483 4.520 30 50 GJEA C=CCCCC(=O)[C@@H](C[C@H](C)CCOCc1ccc(OC)cc1)OCOC 43763588 RGEIZONTAISDAE-XMSQKQJNSA-N 378.509 4.543 30 50 GJEA CC(=O)O/N=C1/CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253499408 GLZBXEUOJGEPEI-LXJQELBESA-N 389.536 4.880 30 50 GJEA biogenic Cc1cc(C#N)ccc1-c1cccc(C(=O)NC[C@H]2CCN(C3CCCC3)C2)c1 299793550 IXZOTRFBCOAEDS-HXUWFJFHSA-N 387.527 4.528 30 50 GJEA CCn1nccc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O 253534564 ZZCLFVCHZVPTRZ-VEHDZYMLSA-N 396.575 4.869 30 50 GJEA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC=C(/C(C)=N/O)[C@@]4(C)CC(=O)[C@H]32)C1 257350573 YOBSLFBDKZYMSB-GRBPZNDFSA-N 387.520 4.526 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccsc1 1131480 BOVYDHGEOMIYOX-UWJYYQICSA-N 393.508 4.673 30 50 GJEA CC(C)(C)[C@@H]1CCc2onc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2C1 2803026 ALRWEZICRUXVCF-GFCCVEGCSA-N 383.517 4.890 30 50 GJEA C=CCC[C@H](CC(C)C)C(=O)NCCN(C(=O)[C@H](CC=C)CC(C)C)C1CC1 1875295472 ZDLJBAOEUCHMCE-NHCUHLMSSA-N 390.612 4.961 30 50 GJEA CC#CCOc1ccc(CN(C(=O)c2ccccc2OC)C2CCCC2)cc1 14985408 PYSUCYYLGOFGTQ-UHFFFAOYSA-N 377.484 4.682 30 50 GJEA C=C[C@]1(C)C[C@@H](OCSC)[C@@]2(C)[C@@H](C)CC[C@@]3(CCC(=O)[C@@H]23)[C@@H](C)C1=O 71786169 FKUKSHQFNUQHEW-JEFQBKAKSA-N 378.578 4.895 30 50 GJEA COc1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)c(OC)c1 870013 TWLKBBQOYOWZPI-XMMPIXPASA-N 386.451 4.925 30 50 GJEA C/C(=C/c1c(F)c(F)c(F)c(F)c1F)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 2906434 OCVLRJZAFOBSIT-KNOZVELGSA-N 383.272 4.976 30 50 GJEA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(F)c2)C2=C(CCCC2=O)N1 19536320 WMORBABSTMFSBY-OAQYLSRUSA-N 383.463 4.670 30 50 GJEA C[C@H]1C[C@@H]1c1nc(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1 1775975001 AUGCUSCSUQZTRD-RXVVDRJESA-N 398.510 4.581 30 50 GJEA CCSc1nnc(NN=Cc2ccccc2OCc2ccccc2Cl)[nH]1 253476429 OOBCMTIOAYCNEL-UHFFFAOYSA-N 387.896 4.595 30 50 GJEA Cn1nccc1C(=O)Nc1scc(-c2ccc(Cl)cc2Cl)c1C#N 2807632 LFIFLYSIVBHWFL-UHFFFAOYSA-N 377.256 4.579 30 50 GJEA CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 4097467 RQZAXGRLVPAYTJ-GQFGMJRRSA-N 384.516 4.575 30 50 GJEA biogenic,fda CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1 5106219 VQYRNBAODMFXCD-QHCPKHFHSA-N 376.456 4.612 30 50 GJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@@H]2c2ccc(C)cc2)cc1 5446280 JPVNMPVRKZTFAL-JOCHJYFZSA-N 399.446 4.792 30 50 GJEA Cc1ccc([C@@H]2N=C(Nc3nc4ccccc4s3)NC3=C2C(=O)CCC3)cc1 5900224 LEBDOVIYRRYSPU-FQEVSTJZSA-N 388.496 4.724 30 50 GJEA C=CCCC(=O)N(CC1CCN(CCc2ccccc2C)CC1)C1CCCC1 12744921 VQDVKDVPGVVEGT-UHFFFAOYSA-N 382.592 4.987 30 50 GJEA O=C(/C=C/c1ccc(-n2ccnc2)nc1)c1ccc(OCc2ccc(F)cc2)cc1 2325748593 GWXRBAHICRQSKA-QDEBKDIKSA-N 399.425 4.882 30 50 GJEA CC(=O)[C@@H](C(=O)Nc1ccc(F)cc1)[C@@H](c1cccc2ccccc12)C(C#N)C#N 1187578 ZZCZBMVHONJCBA-DHIUTWEWSA-N 399.425 4.570 30 50 GJEA COc1ccc2cc([C@@H](C#N)OC(=O)OC[C@@H]3O[C@H]3c3ccccc3)ccc2c1 62232920 HDHFVICVWRKCHQ-FSSWDIPSSA-N 389.407 4.706 30 50 GJEA in-vitro COc1cccc(/N=C/c2cc(Br)cc(Br)c2O)c1 86040696 RNTVJSCWZRFUPU-CAOOACKPSA-N 385.055 4.676 30 50 GJEA C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)C(C)C)C2 12150557 QVLWGCUKNCGWHM-UHFFFAOYSA-N 383.513 4.503 30 50 GJEA CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(F)c1 18277021 RXOPBBZMUKDESO-JOCHJYFZSA-N 378.447 4.989 30 50 GJEA C[C@H](CNC(=O)Nc1cccc(Oc2ccc(C#N)cn2)c1)Cc1cccs1 225428492 FFFWWTQGKVJXMH-HNNXBMFYSA-N 392.484 4.807 30 50 GJEA C=CCSc1nnc2c(n1)O[C@H](c1cc(C)ccc1C)Nc1ccccc1-2 2977958 HBXGCXOECPOJOV-LJQANCHMSA-N 376.485 4.937 30 50 GJEA Cc1ccc2nc(-c3ccc(N/C(N)=N\c4nc(C)cc(C)n4)cc3)sc2c1 5900749 BDGYGAHIOVCWBD-UHFFFAOYSA-N 388.500 4.737 30 50 GJEA N#Cc1c[nH]c2cc(OCc3ccccc3)c(OCc3ccccc3)cc2c1=O 214477837 YWIOJJLOZSGDLS-UHFFFAOYSA-N 382.419 4.558 30 50 GJEA C[C@@H](NC(=O)c1cc(C#N)c[nH]1)c1nc(-c2ccc(Cl)cc2Cl)cs1 1875262641 DWZNMQQYGLMSTN-SECBINFHSA-N 391.283 4.808 30 50 GJEA CCCc1ccc([C@@H](c2ccccc2)C2([N+](=O)[O-])C(=O)c3ccccc3C2=O)cc1 2250627 URKKPUDLTQWDDC-JOCHJYFZSA-N 399.446 4.866 30 50 GJEA N#Cc1cc(C(=O)c2ccc(Br)cc2)n2ccc3ccccc3c12 2519866 WSFIYVHRXJEKMT-UHFFFAOYSA-N 375.225 4.958 30 50 GJEA C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 5186533 FPQBODBPYVBNMU-QOGSVMODSA-N 398.543 4.816 30 50 GJEA CC(C)c1ccc(N[C@@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)cc1 12304572 CCQRPIOCKSGZNH-RUZDIDTESA-N 376.544 4.620 30 50 GJEA C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)Nc1ccc(C)cc1 6743942 HAKSHWVDNZICKN-UHFFFAOYSA-N 382.851 4.919 30 50 GJEA C=CCn1c(CN(C)CC2=CC[C@H]3C[C@@H]2C3(C)C)nnc1SCC(=C)Cl 14975726 JAISBUXNZHVTME-IRXDYDNUSA-N 393.000 4.733 30 50 GJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@H]2c2ccccc2F)cc1 17027232 BWHXQLSFXWEELI-NRFANRHFSA-N 387.410 4.917 30 50 GJEA CCn1ccc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)n1 245238955 CWICEVOQFOQFIA-WRXKTGCSSA-N 396.575 4.869 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O 1857525377 IEHDXOQKCITCEQ-QTQQRSJCSA-N 396.575 4.695 30 50 GJEA C/C=C/[C@@H]1O[C@]1(C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@@H]3CC[C@@]21C 2332918106 QCMSHZCOLRBKOM-VTFQIGDSSA-N 382.544 4.759 30 50 GJEA N#Cc1ccc(-c2ccc(OC(=O)CSc3ccccc3[N+](=O)[O-])cc2)cc1 959450 KJIZZHQFTGZVQV-UHFFFAOYSA-N 390.420 4.831 30 50 GJEA COc1ccc(C(=O)/C=C/Nc2ccc(Br)cc2Cl)cc1OC 4178716 WXMXMAXLSGPXST-BQYQJAHWSA-N 396.668 4.928 30 50 GJEA C=C[C@@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12 245224146 RTHFVUKMXCJYPA-YUSLXFQASA-N 385.531 4.880 30 50 GJEA CC(C)(C)c1ccc(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)cc1 1775954694 MSBCUJNTBXWIAG-UHFFFAOYSA-N 397.299 4.675 30 50 GJEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(Cl)cc2)C1=O 4477818 VRFDRRWUPFXHJD-VBKFSLOCSA-N 385.872 4.884 30 50 GJEA CC(=O)Nc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 815816 IVNSJZPEUBLDLA-QFIPXVFZSA-N 375.472 4.867 30 50 GJEA CCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C2=O 2062818 PUSSKOZRLQPLIV-UHFFFAOYSA-N 379.456 4.923 30 50 GJEA COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C/C(C)=O)[C@H]1c1ccccc1F 5008688 CIPREOLHTBZXJC-GLKBCMMNSA-N 378.447 4.651 30 50 GJEA COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 19798110 UEUUZNDZEDIXGC-QFIPXVFZSA-N 395.499 4.539 30 50 GJEA CCCCCCCCCCCCSCCS(=O)(=O)CCC(=O)OC 97944176 VIHQBZSLIJAETA-UHFFFAOYSA-N 380.616 4.618 30 50 GJEA Sc1nnc(-c2ccc(Cl)cc2)n1N=Cc1ccc(Br)cc1 252429397 KOBOKDJGTWNSBU-UHFFFAOYSA-N 393.697 4.532 30 50 GJEA CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cn1 253534529 LNURYWGKYJSNOL-JGWNSTPFSA-N 396.575 4.869 30 50 GJEA CC[C@@H](/N=C(/O)[C@H]1CCO[C@@H]1c1ccnn1Cc1ccccc1)c1nccs1 328605221 MNUQSMSNLIWETN-SCTDSRPQSA-N 396.516 4.573 30 50 GJEA Cc1c(-c2ccccc2)oc2c(C(=O)N[C@H]3CCCC[C@@H]3C#N)cccc2c1=O 855556443 XNHODCFHIPIMLU-XLIONFOSSA-N 386.451 4.581 30 50 GJEA COc1ccc(-c2nc3cc(/N=C/c4ccc([N+](=O)[O-])o4)ccc3n2C)cc1 4543038 KLEVRXVFXSMSMC-CIAFOILYSA-N 376.372 4.501 30 50 GJEA CCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 4914516 CJWFSDPPFHKYLS-XLIONFOSSA-N 393.458 4.619 30 50 GJEA Oc1ccc2ccccc2c1/C=N/N1CCN(Cc2cccc3ccccc23)CC1 19773148 XIWMCDOIIPVLJD-OVVQPSECSA-N 395.506 4.850 30 50 GJEA Clc1ccc(CN2CCN(/N=C/c3ccc(Cl)cc3Cl)CC2)cc1 19879408 NKMRGOJPBVDKPP-WSDLNYQXSA-N 382.722 4.799 30 50 GJEA Cc1cccc(O/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c1 102296670 WIXNLYHBSVNAJR-LSDHQDQOSA-N 385.872 4.863 30 50 GJEA Cc1[nH]c(=S)c(C#N)c2c1[C@]1(C)CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@]43C)[C@H]1C2 239302876 FTBSKEZGWHIGHJ-XQILJZEGSA-N 394.584 5.262 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@H](O)CC[C@H]32)CC1=O 253505543 YRSVSKDJZCUHAF-WUNARCACSA-N 396.575 4.695 30 50 GJEA N#Cc1nc(-c2ccccc2)oc1N1CCC(c2nc(-c3ccccc3)no2)CC1 1857798868 DJVQWHGHYLYELP-UHFFFAOYSA-N 397.438 4.647 30 50 GJEA CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1 13285536 GLKUUYPOGPJOMM-IBGZPJMESA-N 387.907 4.896 30 50 GJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C)cc2)cc1 18100213 CYDNAKKHRFUERC-GOSISDBHSA-N 390.464 4.543 30 50 GJEA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccsc2)C2=C(CCCC2=O)N1 19831051 WCNPIFYGIRLLBD-NRFANRHFSA-N 393.508 4.502 30 50 GJEA COc1ccc(C(=O)[C@H]2O[C@H]2c2ccc(OC)c(OCc3ccccc3)c2)cc1 1848444023 CWFIPXYVZRKGCZ-BJKOFHAPSA-N 390.435 4.606 30 50 GJEA C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCCC3 630238 ANEUBQIMGDFSON-UHFFFAOYSA-N 389.571 4.580 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1 710768 LCKHTSLEPQBFHG-RNODOKPDSA-N 399.537 4.653 30 50 GJEA O=C1C[C@H](c2ccco2)CC2=C1[C@H]1c3ccccc3C(=O)N1c1ccccc1N2 4536538 IIALNEPCMBWVKM-QKFKETGDSA-N 382.419 4.807 30 50 GJEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccco1)c1ccc(Cl)cc1 4954568 MDIHGNCKOGVJHY-IBGZPJMESA-N 393.826 4.712 30 50 GJEA COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccccc1)C3=O 253398517 CEMUAKXFULLTDL-PKIWBCANSA-N 398.414 4.752 30 50 GJEA biogenic O/C(=N/[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2)c1sc(C2CC2)nc1-c1ccccc1 328669975 GCZHQQAZZKCPJX-IPELMVKDSA-N 380.513 4.950 30 50 GJEA N#CC1(c2ccccc2)CCN(C(=O)c2ccc(N3CCCC3)c(Cl)c2)CC1 826688497 GXYJSKUTDJNIMB-UHFFFAOYSA-N 393.918 4.638 30 50 GJEA CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)cc1 5128589 VZHOGFCYQGPPBF-UHFFFAOYSA-N 399.446 4.733 30 50 GJEA COc1ccc2ccccc2c1/C=N/n1c(-c2ccccc2F)n[nH]c1=S 5996357 IEXOWAUEILJTKD-WSDLNYQXSA-N 378.432 4.791 30 50 GJEA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC=C(/C(C)=N/O)[C@@]4(C)CC(=O)[C@H]32)C1 257350576 YOBSLFBDKZYMSB-XNPIIPMVSA-N 387.520 4.526 30 50 GJEA Cc1ccccc1OCc1nnc(SCc2ccc(C#N)cc2Cl)n1C 1025373 RDUBXXFVHSIGOA-UHFFFAOYSA-N 384.892 4.520 30 50 GJEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCC)cc2)C1=O 2909352 RGIUIYSKEKOGEY-JXAWBTAJSA-N 395.480 4.629 30 50 GJEA CCCCCCCCCCCCNC(=O)c1c(O)c2ccccc2n(C)c1=O 8435510 IVYDNUSCQJCDGX-UHFFFAOYSA-N 386.536 4.895 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118915882 IEHDXOQKCITCEQ-ZOGKSABCSA-N 396.575 4.695 30 50 GJEA CCc1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 252394267 CXDIUIRQUAIBBM-UHFFFAOYSA-N 381.523 4.971 30 50 GJEA CC1([C@@H]2[C@H](C#N)C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO1 257358845 WTTAQYVBLOAYJF-AUOACZAYSA-N 383.532 4.647 30 50 GJEA C=CCN(CC=C)C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 677132 WDPJROPOSNKZOQ-UHFFFAOYSA-N 383.058 4.813 30 50 GJEA O=[N+]([O-])c1ccc(N/N=C(\C=C\c2ccco2)c2ccccc2)c([N+](=O)[O-])c1 6863877 LYGXYIDJALMIKO-MLMNZMEOSA-N 378.344 4.626 30 50 GJEA COc1ccc(C(=O)/C=C/c2cccs2)c(OC(=O)c2ccccc2OC)c1 4279060 RBIJFUHIOJYIKQ-ZRDIBKRKSA-N 394.448 4.881 30 50 GJEA C/C(=N\Nc1cc(-n2nc(C)cc2C)nc(C)n1)c1ccc(Cl)c(Cl)c1 4595609 IALBQQYGUVNQDM-FSJBWODESA-N 389.290 4.730 30 50 GJEA CCO[C@H]1Oc2ccccc2C(=O)/C1=C\C=C1/N(C)c2ccccc2C1(C)C 1776000089 JCHDEMVGUMFFJH-QFVFRCSDSA-N 375.468 4.862 30 50 GJEA Cc1cccc(NC(=S)N/N=C/c2ccc(OCc3ccccc3)cc2)c1 731252 MVFRPUNZQOSEAM-HZHRSRAPSA-N 375.497 4.895 30 50 GJEA C#CC(C)(C)NC(=O)c1sccc1Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 1401454 UDNGPYRJCAAHFV-UHFFFAOYSA-N 398.362 4.609 30 50 GJEA CCN1C(=O)/C(=C\c2ccc(Cl)cc2)S/C1=N\c1cccc(C(=O)O)c1 4949312 KWQYYTFOCZYWBC-JSDDMWTDSA-N 386.860 4.662 30 50 GJEA FC(F)(F)c1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)cc1 5649474 ZLVJVPDLUBZRQB-ZVBGSRNCSA-N 382.798 4.788 30 50 GJEA COc1ccccc1N1CCN(/N=C(\C)c2ccc(-c3ccccc3)cc2)CC1 12362244 JZGINZVEBSEWOZ-LHLOQNFPSA-N 385.511 4.908 30 50 GJEA COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C\C(C)=O)[C@H]1c1ccc(F)cc1 100707968 DVMRNCHNWCMWFX-MHDUUTITSA-N 378.447 4.651 30 50 GJEA Cc1noc(C)c1CN1C[C@@H](F)C[C@H]1C/N=C(/O)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 329951545 MVELUMVWJZHUHN-MDMHHNQBSA-N 391.531 4.767 30 50 GJEA COc1ccc(OCCCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 1778280 BJRCSNKJOUBYKU-AWEZNQCLSA-N 384.501 4.551 30 50 GJEA Sc1nnc(-c2ccc(Cl)cc2)n1N=Cc1ccc(Cl)cc1Cl 239203364 SFJFICNYUUMUBC-UHFFFAOYSA-N 383.691 5.076 30 50 GJEA C=CCOc1ccc(C2=NN3[C@H](c4cccs4)Oc4ccccc4[C@H]3C2)cc1 239425893 VKZRSHLBGQBFCS-OFNKIYASSA-N 388.492 5.555 30 50 GJEA CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc([N+](=O)[O-])c2)cc1 2349032 NLRQUOZYFXVGBH-UDWIEESQSA-N 381.461 4.696 30 50 GJEA C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1 2844060 MLXPXGVZOACIEN-PDGQHHTCSA-N 383.856 4.589 30 50 GJEA O=C(C[n+]1c(CCc2ccccc2)sc2ccccc21)OCc1ccccc1 3106419 MZLFQJDHDHUJGO-UHFFFAOYSA-N 388.512 4.717 30 50 GJEA COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)cc(OC)c32)cc1 4794658 XJSCECQOJOHISE-OAQYLSRUSA-N 393.483 4.913 30 50 GJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@H]2c2ccc(C)cc2)cc1 5446320 JPVNMPVRKZTFAL-QFIPXVFZSA-N 399.446 4.792 30 50 GJEA CCn1nccc1/C=C1\C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118934156 ZZCLFVCHZVPTRZ-FYBSCVPCSA-N 396.575 4.869 30 50 GJEA Cc1c(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C 118934159 FEOGWSYHLNRMLI-CWESCGKJSA-N 396.575 4.695 30 50 GJEA Cc1cc(C(=O)N[C@H](CNc2ccc(C#N)nc2)C2CCCCC2)cc(C)c1F 1875338573 CEIRUUAXKZINFS-OAQYLSRUSA-N 394.494 4.500 30 50 GJEA C=CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cccc(Cl)c1 1160080 VVDOHGREZYRVOH-UHFFFAOYSA-N 387.867 4.899 30 50 GJEA Cc1c(/C=C2\C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C 1857525433 SGZGWFBJNFOJSO-XTSLVELKSA-N 392.543 4.823 30 50 GJEA CC1(C)CN(C(=O)c2cccc(N=C(O)[C@H]3Cc4ccccc4O3)c2)[C@@H]1C1CC1 329628400 UQFVQALUHIOACW-NHCUHLMSSA-N 390.483 4.539 30 50 GJEA CCn1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n1 1857525412 CWICEVOQFOQFIA-LSFLRSDISA-N 396.575 4.869 30 50 GJEA COc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3cccnc3)n2)cc1 4947437 DQRQDTMXOZWDCX-PCLIKHOPSA-N 381.439 4.660 30 50 GJEA C=C(C)CC[C@H](C)N1CCC(Oc2ccccc2C(=O)N2CCCCC2)CC1 11663125 KBKZUESCUGJQLA-FQEVSTJZSA-N 384.564 4.901 30 50 GJEA N#C[C@@H](C(=O)CCCC(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1 1622552 KPHKFYCDHKKXIP-OAHLLOKOSA-N 375.255 4.979 30 50 GJEA CCCN(CCC)c1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 5735789 RUUDEXGJMFBSSD-XIEYBQDHSA-N 390.531 4.861 30 50 GJEA COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(C)=O 18143214 FWKYDWCIFQCLMO-QHCPKHFHSA-N 390.483 4.858 30 50 GJEA COc1ccc(S[C@H](C(=O)Nc2ccc3c(c2)CCC3)C(C)C)c(C#N)c1 2325828910 VGJCTFNLAJWOGM-NRFANRHFSA-N 380.513 4.811 30 50 GJEA Cc1ccc(/N=C/c2c(NCc3ccccc3)nc3c(C)cccn3c2=O)cc1 2285675 UKGHSEHTZKQYMB-PCLIKHOPSA-N 382.467 4.674 30 50 GJEA N#Cc1c(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCC2 4321571 GQZPBJLJZMGLNI-UHFFFAOYSA-N 399.585 4.528 30 50 GJEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1 5092337 KSQPOJMQQDQAKO-JOCHJYFZSA-N 375.472 4.635 30 50 GJEA C=CCn1c(CN(C)Cc2ccccc2)nnc1SCc1cccc(F)c1 55036106 UGXJZBJOWPOJAA-UHFFFAOYSA-N 382.508 4.528 30 50 GJEA O=C1C[C@@H](C(O)=NNc2ccccc2C(F)(F)F)CN1C1CCCCCC1 328589634 ACPVPBDVUMTCPK-CYBMUJFWSA-N 383.414 4.560 30 50 GJEA CCc1c(C(F)(F)F)noc1N=C(O)c1ccc(Br)cc1F 328594661 FXWWCTJTOFAUPV-UHFFFAOYSA-N 381.123 4.794 30 50 GJEA CCOC(=O)c1sc(-c2ncc(C(F)(F)F)cc2F)nc1C(F)(F)F 261494870 OGQYOWKJJMDAQW-UHFFFAOYSA-N 388.264 4.559 30 50 GJEA CCCCCCCCCCS(=O)(=O)Nc1ccc(Br)cn1 3153181 BAXKGBGLPZZZOC-UHFFFAOYSA-N 377.348 4.727 30 50 GJEA COc1ccc(C(=O)C[n+]2ccc(-c3ccc(-c4ccccc4)cc3)nc2)cc1 6127724 OVELTVFUVPJWLU-UHFFFAOYSA-N 381.455 4.595 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O 245239366 IEHDXOQKCITCEQ-LXZONEHDSA-N 396.575 4.695 30 50 GJEA CCCCCCCCCc1nc2sc3c(c2c(=O)n1N)C[C@H](C(C)C)OC3 1794011 WKLMFDNNQJQASL-MRXNPFEDSA-N 391.581 4.562 30 50 GJEA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC(=O)[C@]12C 257347720 RMEZJKHOZLUOHB-JWZDVEEZSA-N 388.548 4.606 30 50 GJEA C=C(C)COc1ccc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1 651651 DSCHYKGGFYWWCJ-NVMNQCDNSA-N 398.802 4.548 30 50 GJEA O=C1[C@H](Cc2ccc(F)cc2)S/C(=N\c2nccs2)N1c1ccccc1 4747113 DWWSLGLNUKOQNA-VFOOBRQFSA-N 383.473 4.661 30 50 GJEA C=C(C)CN(CC)C(=O)c1sc2ncnc(NC[C@H]3C[C@@H]4C=C[C@H]3C4)c2c1C 12245077 BLXHLSIXDAPRQS-IXDOHACOSA-N 396.560 4.662 30 50 GJEA CC(C)c1nc([C@H](C)/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2C(C)C)cs1 328608464 ZDLABDZDLORQBR-ZQIUZPCESA-N 376.526 4.839 30 50 GJEA CC(O)=Nc1cccc(N=c2[nH]nc(SC[C@@H]3CCC(F)(F)C3)s2)c1 328589756 WYNSYOKBOHYRQD-LLVKDONJSA-N 384.477 4.839 30 50 GJEA Cc1cc(N/N=C/c2c(F)c(F)c(F)c(F)c2F)nc(-c2ccccc2)n1 4947404 UDDNIPXTYVMHOG-KTZMUZOWSA-N 378.304 4.594 30 50 GJEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccn1C 5175612 HCBXZHFVYJRAKK-QFIPXVFZSA-N 377.488 4.578 30 50 GJEA Cc1ccccc1N/C(=N/S(=O)(=O)c1cc(F)ccc1F)c1ccccc1 15885124 RYFRIUGWMAOOEI-UHFFFAOYSA-N 386.423 4.521 30 50 GJEA CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3cnn(C)c3)C[C@@H]12 230138045 FVOFOTKYRCADHJ-SMUHSOEESA-N 390.527 4.938 30 50 GJEA N#Cc1c(SCC(=O)c2ccc(F)cc2)sc(C(=O)c2ccccc2)c1N 1402684 ZWLIAXKJUUUVAS-UHFFFAOYSA-N 396.468 4.547 30 50 GJEA COc1ccccc1-c1cc(-c2cccc(Br)c2)c(C#N)c(N)n1 35300421 XQDQAGMOMMSXPB-UHFFFAOYSA-N 380.245 4.641 30 50 GJEA C=CCn1cc(-c2c(-c3ccccc3)ncn2CC(=O)Nc2ccccc2C)cn1 65403817 KQBQLBVUBQBCDG-UHFFFAOYSA-N 397.482 4.547 30 50 GJEA C=C[C@@H]1C[N@+]2(Cc3ccccc3)CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12 263618208 RTHFVUKMXCJYPA-JTYTYNNESA-N 385.531 4.880 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1 710766 LCKHTSLEPQBFHG-ZUOKHONESA-N 399.537 4.653 30 50 GJEA C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1 4081322 FCWYNTDTQPCVPG-WTMJVXIESA-N 382.500 4.941 30 50 GJEA endogenous,in-man CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N12 16037406 BFKBPYMBHZFZPB-BDTNDASRSA-N 381.479 4.703 30 50 GJEA CN(C)c1ccc(/C=N/CCCCCC/N=C/c2ccc(N(C)C)cc2)cc1 17376616 TZTVWMFSHHFTPL-FQHZWJPGSA-N 378.564 4.917 30 50 GJEA N#Cc1cc(Oc2ccc(Br)cc2)c(N2CCCCC2)cc1C#N 1422180 PUDYTJOSRLTPSL-UHFFFAOYSA-N 382.261 4.975 30 50 GJEA C=C(C)COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(C)(C)CC4=O)cc1 217855088 WGBWYZABVAWPMX-SFHVURJKSA-N 392.451 4.826 30 50 GJEA biogenic C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccco1)c1ccc(Cl)cc1 55145916 LSJQLQNUNCYMTH-ZHNJOBQTSA-N 393.874 4.700 30 50 GJEA Fc1c(F)c(F)c(OCCOc2c(F)c(F)c(F)c(F)c2F)c(F)c1F 100314721 QSJVZCCLBKWTHH-UHFFFAOYSA-N 394.164 4.535 30 50 GJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)[C@@H]2c1ccco1 5100859 DNFGPDHQUBMWGK-OAQYLSRUSA-N 376.456 4.833 30 50 GJEA O=C1C[C@@H](c2ccccc2)CC(Nc2ccccc2C(=O)O)=C1Br 5224641 PWGOZHDEEAOQRO-ZDUSSCGKSA-N 386.245 4.550 30 50 GJEA CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1 726522 MCPGXBMULNPOBH-QFIPXVFZSA-N 379.500 4.839 30 50 GJEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1Cl 2055086 JFQPGVCWXIAOJM-KRWDZBQOSA-N 392.282 4.691 30 50 GJEA CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1 6565372 WPFLHKPQQMUATH-JOCHJYFZSA-N 390.458 4.741 30 50 GJEA CCn1cc(/C=C2\C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cn1 1857525430 PWQGLTOZXWPJJS-KQUIAHKVSA-N 394.559 4.789 30 50 GJEA CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1 6995533 HKGYLSDXQCTUCM-QFIPXVFZSA-N 398.462 4.536 30 50 GJEA O=[N+]([O-])c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 4748185 MJTZPQBISXJJMC-HZHRSRAPSA-N 383.411 4.894 30 50 GJEA CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 39949165 PPELYUTTZHLIAZ-CDUDAXDSSA-N 387.520 4.612 30 50 GJEA in-vitro Cc1cc(C(=O)O)ccc1-n1c(C)cc(C=C2C(=O)c3ccccc3C2=O)c1C 636700 GMYSEPSPJQJXNL-UHFFFAOYSA-N 385.419 4.563 30 50 GJEA CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C[C@H]2c1cccc([N+](=O)[O-])c1 1189077 YENPMDRUYZHTDF-SFHVURJKSA-N 390.439 4.759 30 50 GJEA Cc1ccc(C2CC(=O)C(=CNc3ccc(Br)cc3)C(=O)C2)cc1 1217724 GCRXCOFQQIJANR-UHFFFAOYSA-N 384.273 4.769 30 50 GJEA Cc1cccc(C[C@H]2S/C(=N/N=C/c3ccco3)N(c3ccccc3)C2=O)c1 4712942 CTRZZOQXWBNCDT-ANTKNQIZSA-N 389.480 4.669 30 50 GJEA Sc1nnc(-c2ccccc2Cl)n1/N=C/c1ccc(Br)s1 6059927 OYCIQQYGHSFWCY-FRKPEAEDSA-N 399.726 4.593 30 50 GJEA Cc1c(/C=C2/C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C 118915894 FEOGWSYHLNRMLI-FMWOYORASA-N 396.575 4.695 30 50 GJEA CCn1nccc1/C=C1\C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118934157 ZZCLFVCHZVPTRZ-MHVMMILHSA-N 396.575 4.869 30 50 GJEA CC[C@@H](c1cccnc1)N(C)C(=O)c1ccc(-c2nc(C)c(C)cc2C#N)cc1 584895434 SVOACLPENZZBOJ-QFIPXVFZSA-N 384.483 4.855 30 50 GJEA Cc1cc(OCc2cc(C#N)ccc2F)ccc1NC(=O)/C=C/c1cncs1 2325748771 JHKFHBICISXOCO-QPJJXVBHSA-N 393.443 4.693 30 50 GJEA O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(OC(=O)c2cccs2)cc1 4118241 HFQVABSZDNCZPN-YCRREMRBSA-N 378.405 4.592 30 50 GJEA CSc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1 19594647 ICZXIAJMKQJUCO-JJIBRWJFSA-N 375.541 4.713 30 50 GJEA CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2[N+](=O)[O-])cc1 5624955 NAGRYZAUKULADF-UDWIEESQSA-N 381.461 4.696 30 50 GJEA CCCCN(C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21 4116433 SALBKFMJBBCCIC-TZZQJPOUSA-N 396.556 4.692 30 50 GJEA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3C[C@H]3c3ccccc3)c2C#N)C1 239433235 XKBWWNIDMNDCKU-NEWSRXKRSA-N 392.568 5.903 30 50 GJEA O=C1C[C@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 4915898 MALNGCUCZNJQGF-GXTWGEPZSA-N 391.414 4.771 30 50 GJEA CC(C)(O)C#Cc1ccc(CN2CCC[C@@H](C(=O)c3ccc(Cl)cc3)C2)cc1 12702779 DHTZDSIUPBSWFU-OAQYLSRUSA-N 395.930 4.557 30 50 GJEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Cl 19536424 MDWBBGYCTDGFBO-LJQANCHMSA-N 385.891 4.673 30 50 GJEA CN1CCC2(CC1)C[C@H](/N=C(/O)c1cncc3ccccc13)c1ccccc1O2 328841635 POJYCWXBOAHFPJ-NRFANRHFSA-N 387.483 4.528 30 50 GJEA Cc1ccccc1[C@](C#N)(CCCNC[C@@H]1COc2ccccc2O1)C(C)C 5885507 PGNORGQTVBRAQN-YKSBVNFPSA-N 378.516 4.622 30 50 GJEA CC(C)Cc1ccc(S(=O)(=O)NN=C2CCC(c3ccccc3)CC2)cc1 17078572 QZAPZCDYYOKKHM-UHFFFAOYSA-N 384.545 4.877 30 50 GJEA O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 18103016 FAJSYAZYXFWONL-IBGZPJMESA-N 390.826 4.518 30 50 GJEA CCOc1ccccc1C=Nn1c(S)nnc1-c1ccc(Cl)cc1Cl 239259381 ZCUXKBZASTYTMP-UHFFFAOYSA-N 393.299 4.822 30 50 GJEA Cc1c(Cc2ccccc2)c(-n2ccnc2C)n2c(nc3ccccc32)c1C#N 638224 YYOGNHZNXJCERI-UHFFFAOYSA-N 377.451 4.753 30 50 GJEA COc1ccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)cc1OC 1002198 VUKFAPIFMOODCN-UHFFFAOYSA-N 378.453 4.865 30 50 GJEA Cc1nn(-c2ccccc2)c(C)c1[C@H]1OCC[C@@H]1/C(O)=N/[C@@H](C)c1nccs1 328603329 FROGQCAUHAIHHR-FNHZYXHNSA-N 396.516 4.741 30 50 GJEA N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95681690 FULLNJNBFUCVES-UHFFFAOYSA-N 395.065 4.884 30 50 GJEA in-vitro CCOCC1(CNC(=O)c2cccc(-c3ccc(C#N)c(Cl)c3)c2)CCC1 426500086 LDJFIANACFTCAI-UHFFFAOYSA-N 382.891 4.815 30 50 GJEA C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1 1074975 RCMWTJZDWGBDQQ-UHFFFAOYSA-N 399.903 4.768 30 50 GJEA COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccncc1 4184465 OJQBJWCHGSLQRB-KRXBUXKQSA-N 393.826 4.859 30 50 GJEA O=[N+]([O-])c1ccc(/C=N/N=C(/Cc2nc3ccccc3[nH]2)c2ccccc2)cc1 4955624 MEDSNZTWDYIYHR-OVPFCUNLSA-N 383.411 4.537 30 50 GJEA CCOc1cc(/C=C2\Sc3ccccc3C2=O)cc(Br)c1O 5017816 KJNYVOOSCSCZGT-DHDCSXOGSA-N 377.259 4.883 30 50 GJEA C=C[C@@H]1C[N@@+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12 253612707 RTHFVUKMXCJYPA-ZUEXIIHCSA-N 385.531 4.880 30 50 GJEA C#CCCC1(CCC(=O)N2CCC[C@@H]2c2nc3ccccc3n2C(C)C)N=N1 2325892195 DMSBVQXHHYCKRD-LJQANCHMSA-N 377.492 4.636 30 50 GJEA C=CCc1ccc2ccc(/C=C/c3ccc(OC(C)=O)cc3)nc2c1OC(C)=O 4842395 NPRYUYRUKPUARR-WUXMJOGZSA-N 387.435 4.984 30 50 GJEA O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1 5188392 RXSVYGIGWRDVQC-UHFFFAOYSA-N 394.516 4.639 30 50 GJEA in-vitro C=CCOc1ccccc1CN[C@@H](C)c1cnn(-c2ccc(F)cc2F)c1C 12090421 YNRFBPQDRNCSIS-HNNXBMFYSA-N 383.442 4.875 30 50 GJEA CC(C)(O)C#Cc1ccc(-c2c(-c3ccccc3)ncn2C[C@@H]2CCCO2)s1 65406068 WLFDWGAFPLVLFP-SFHVURJKSA-N 392.524 4.580 30 50 GJEA Cc1ccc(-c2cc(O)c3c(c2)CN(Cc2ccccc2C#N)CCO3)s1 67833645 DGRUYBXYMKHYAN-UHFFFAOYSA-N 376.481 4.695 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 1857525394 WEMMMOPGBRUKBZ-XTSLVELKSA-N 392.543 4.823 30 50 GJEA CCOC(=O)c1cc(C(=O)c2ccc(C#N)cc2)n2c1cc(C)c1ccccc12 624975 JNRHMRDADDRYBL-UHFFFAOYSA-N 382.419 4.680 30 50 GJEA C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3ccccc3[N+](=O)[O-])c12 5048502 VHURDYUPXQFCRI-OUKQBFOZSA-N 386.411 4.588 30 50 GJEA COc1ccc2c(c1)OCC/C2=N\OC(=O)c1ccc(Oc2ccccc2)cc1 13371034 TUKFZMUKOQLYJP-DARPEHSRSA-N 389.407 4.831 30 50 GJEA CCOC(=O)[C@H]1C(=O)C=C(c2cccc(C)c2)C[C@@H]1c1ccccc1OCC 170615178 RDBFVBJZZZYGJA-NFBKMPQASA-N 378.468 4.713 30 50 GJEA Cc1ccc(/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(C(C)C)cc3)S2)cc1C 16247847 HNDRPDQINLUMGX-LJQANCHMSA-N 395.528 4.675 30 50 GJEA CN[C@@]1(c2ccc(OC)cc2)Oc2ccccc2C(C#Cc2ccccc2)=C1C 19855207 BPCQXVWZPZOKKC-AREMUKBSSA-N 381.475 4.985 30 50 GJEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(COc2ccc3c(c2)CCCC3)on1 12209386 BOMVSCMWDQUCTB-YLJYHZDGSA-N 392.499 4.868 30 50 GJEA Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1ccccc1Br 2326281 LKUUTNICTZRJDL-GIJQJNRQSA-N 393.697 4.532 30 50 GJEA COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)c(OC)cc32)c1 13571472 RIRVOPAMNOAIQM-JOCHJYFZSA-N 393.483 4.913 30 50 GJEA C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O 1146651 FRBZLKUNUFYKND-DHDCSXOGSA-N 378.236 4.923 30 50 GJEA O=C1N/C(=N\c2ccc(Cl)cc2)S[C@@H]1Cc1cccc(C(F)(F)F)c1 18205438 MGJFLAHLODASKL-CQSZACIVSA-N 384.810 4.821 30 50 GJEA Cc1ccc([C@@H](CCCC#N)N[C@@H]2CCN(C(=O)CCc3ccccc3)C2)cc1 225566468 XABYANDXPZVOIM-DNQXCXABSA-N 389.543 4.553 30 50 GJEA Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)c1 2542874 NTVWUSBFBRDIGE-HZHRSRAPSA-N 389.480 4.535 30 50 GJEA COC(=O)c1cccc([N+](=O)[O-])c1NCc1ccc(-c2ccccc2C#N)cc1 21983204 ZIRAEAZVSCADHC-UHFFFAOYSA-N 387.395 4.532 30 50 GJEA in-vitro C[C@@H]1[C@@H]2CC=C[C@]23[C@H](C(=O)[C@H]2O[C@]23CCCCOCc2ccccc2)C1(C)C 257358234 SIFZLKWSWHAPRA-KDPNABCKSA-N 380.528 4.948 30 50 GJEA C=C1C[C@@H]2CCC[C@H](C1)N2CC(=O)N1N=C(c2ccco2)C[C@H]1c1cccs1 1875340097 LBVLKENJOAKOAV-SCTDSRPQSA-N 395.528 4.592 30 50 GJEA C#CCCC1(CCC(=O)Nc2ccc(N3CCCCC3)c3ccncc23)N=N1 2325894628 DNQIHSMBOPUBBB-UHFFFAOYSA-N 375.476 4.519 30 50 GJEA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1 4148580 MCPGXBMULNPOBH-JOCHJYFZSA-N 379.500 4.839 30 50 GJEA CCn1nccc1/C=C1\C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O 1857525405 ZZCLFVCHZVPTRZ-XUJMRTBMSA-N 396.575 4.869 30 50 GJEA N#Cc1ccc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)cc1Cl 2325822826 QVOQOUMGSVCIOI-UHFFFAOYSA-N 375.255 4.549 30 50 GJEA O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccccc1O)n1c(nc3ccccc31)N2 4809678 KSWFLBREQGMZSW-PSLXWICFSA-N 397.434 4.751 30 50 GJEA N#C[C@]1(c2ccccc2)C/C(=C/c2cccnc2)C(=O)/C(=C/c2cccnc2)C1 253415768 BDTADSMMINISJK-DVXWSMBFSA-N 377.447 4.768 30 50 GJEA COc1ccc(CC(=O)O[C@@H](C(O)=Nc2ccccc2)c2ccccc2)cc1 328592420 CLSFQSJSLCUXEO-JOCHJYFZSA-N 375.424 4.810 30 50 GJEA O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1c3ccccc3cc3ccccc13)[C@H]1C=C[C@H]2C12CC2 245226969 UOKCDASHUYPJRZ-LMIMLIPHSA-N 392.458 4.524 30 50 GJEA O=C(c1ccccc1C(F)(F)F)N1C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1 263640131 YSILQKCTQNWXKZ-DTORHVGOSA-N 393.249 4.908 30 50 GJEA COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1 5092401 SHTKEQRTJTVNGN-HSZRJFAPSA-N 390.483 4.858 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(F)cccc1Cl 629500 ZDFVJKKHNGGLRT-LJQANCHMSA-N 391.870 4.646 30 50 GJEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(NC(C)=O)cc1 638208 UMDBSRHONBKCDZ-UHFFFAOYSA-N 383.455 4.932 30 50 GJEA CC1=NN([C@H](C#N)c2c(C)nn(Cc3ccccc3)c2C)[C@H](c2ccccc2)C1 4785129 DYEYSBCOZMYYLU-XZOQPEGZSA-N 383.499 4.936 30 50 GJEA CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)cc1 5444194 IWMOQHCVOPFMKF-JOCHJYFZSA-N 398.462 4.988 30 50 GJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 16973402 RSKIFMNYPLQCSM-NRFANRHFSA-N 387.410 4.917 30 50 GJEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccco1)c1ccc(Cl)cc1 4954564 MDIHGNCKOGVJHY-LJQANCHMSA-N 393.826 4.712 30 50 GJEA CCOC(=O)Cc1csc(N/N=C\c2c(Cl)ccc(Cl)c2Cl)n1 5010194 AFRIDKKHEOCYMP-FXBPXSCXSA-N 392.695 4.655 30 50 GJEA Cc1ccc(-c2nc(SCC(=O)c3ccc(Cl)cc3)nc(O)c2C#N)cc1 5818334 MEKWVWYCDOQCSS-UHFFFAOYSA-N 395.871 4.658 30 50 GJEA CCOc1cc(Br)c(/C=N/Nc2ccc(Cl)cc2)cc1OC 5905977 UBRYSBPNBIRGEM-VXLYETTFSA-N 383.673 4.956 30 50 GJEA C/C=C/[C@@H]1O[C@]1(C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]21C 2332918107 QCMSHZCOLRBKOM-XZKBBRRMSA-N 382.544 4.759 30 50 GJEA C#CCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O 12342695 BYVIFFANVONOLN-LDADJPATSA-N 383.856 4.589 30 50 GJEA C=C(C)COc1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1 1193589 OLXFOBHYRINVTL-NVMNQCDNSA-N 398.802 4.548 30 50 GJEA COc1ccc2ccccc2c1/C=N/n1c(S)nnc1-c1ccccc1Cl 5932558 GGCKSKJDXLXDFR-WSDLNYQXSA-N 394.887 4.931 30 50 GJEA COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)c1 100416357 WSVINTMFUUQPSY-HXUWFJFHSA-N 385.463 4.633 30 50 GJEA Cc1ccc(-c2nnc(S)n2N=C/C(Br)=C/c2ccccc2)cc1 252394433 KFZIVKCIXXEAON-QYLHAHPWSA-N 399.317 4.812 30 50 GJEA CC(=O)Nc1ccc(/C=C2\CCC/C(=C\c3ccc(NC(C)=O)cc3)C2=O)cc1 4825181 UIFXNHOZALIZSI-OZNQKUEASA-N 388.467 4.823 30 50 GJEA CSc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 4914910 WHNFJXFESMJTMB-MAUKXSAKSA-N 381.472 4.552 30 50 GJEA N/N=C1\C[C@H](c2ccccc2)Cc2[nH]nc(Nc3cccc(C(F)(F)F)c3)c21 6161341 MXKCZPXAAMNDFV-MTYCDVOVSA-N 385.393 4.565 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Oc2ccccc2)c1 19772513 SDEUISWINUKZNY-JOCHJYFZSA-N 389.451 4.620 30 50 GJEA CCOC(=O)[C@@H](C)Sc1nc(Cc2ccccc2)cc(C(F)(F)F)c1C#N 809493 NTSKUDIDTITXLL-GFCCVEGCSA-N 394.418 4.607 30 50 GJEA CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C/c2ccccc2)C1=O 2899932 LAPPTZGEDRSWIQ-LFIBNONCSA-N 385.872 4.884 30 50 GJEA CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@@H]2c1ccc(F)cc1)OCCO3 4759017 GDYLMJKLMNWXDQ-NRFANRHFSA-N 379.431 4.798 30 50 GJEA CC(C)(C)C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 5013324 NIZLSOQLPISIMB-NSHDSACASA-N 377.579 4.630 30 50 GJEA CCCCCCCC(=O)N[C@@H](NCc1ccccc1)C(Cl)(Cl)Cl 97977006 WAANYCKMCGHSPE-MRXNPFEDSA-N 379.759 4.949 30 50 GJEA Cc1ccnc([C@H](/N=C(/O)[C@H]2C[C@@]23CC(C)(C)Oc2ccccc23)C2CC2)n1 328602580 CEDYSMROJUTMGO-BOCKYXSRSA-N 377.488 4.712 30 50 GJEA CC(=O)Nc1cccc(Oc2cc(C#N)c(C#N)cc2N(C)Cc2ccccc2)c1 1063035 NMQOVWHFPKHJHG-UHFFFAOYSA-N 396.450 4.817 30 50 GJEA CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 1229582 SVNQDNDWZNYOCI-QGZVFWFLSA-N 394.298 4.913 30 50 GJEA CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)cc1 5444197 IWMOQHCVOPFMKF-QFIPXVFZSA-N 398.462 4.988 30 50 GJEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccc(F)c1)c1ccccc1 15722491 PVAFPWARQMSWJG-NRFANRHFSA-N 387.410 4.604 30 50 GJEA C=CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc21 20604794 MKFFJDGKDHKTGW-UHFFFAOYSA-N 377.391 4.634 30 50 GJEA Oc1[nH]c(=S)nnc1-c1ccccc1/N=C/c1ccc(Cl)c(Cl)c1 3189775 DMPXPCXKJOJOHJ-UFWORHAWSA-N 377.256 4.964 30 50 GJEA CCSc1sc(CC)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4460793 DNUZHOOBTOQDOG-CXUHLZMHSA-N 380.451 4.685 30 50 GJEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 27547407 PZUJYYWLASUCGP-OAQYLSRUSA-N 394.421 4.571 30 50 GJEA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)N=c1[nH]cc(C#N)s1 1875273909 FFJVYBJGJQROQE-UHFFFAOYSA-N 393.472 4.565 30 50 GJEA O=C1C(c2ccccc2)=C(OC(=O)c2cc3ccccc3oc2=O)c2ccccc21 3109460 CSVCJQLOXPIVJD-UHFFFAOYSA-N 394.382 4.715 30 50 GJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cc([N+](=O)[O-])ccc1O 20350919 YVXMOOQAHMMSGK-FQEVSTJZSA-N 379.416 4.522 30 50 GJEA COc1ccc([C@@H]2[C@H]3CCc4cc(OC)ccc4C3=NN2/C(C)=C/C(C)=O)cc1 100312921 KAODRWOOBOLOMB-SPHGZTGMSA-N 390.483 4.520 30 50 GJEA Cc1sc[n+](CC(=O)c2ccc(-c3ccc(Br)cc3)cc2)c1C 253470640 TVDKJDNAORITFN-UHFFFAOYSA-N 387.322 4.965 30 50 GJEA CSc1ccc([C@@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(C)=O)cc1 5103182 LPSZKJAWZSWYRM-JOCHJYFZSA-N 378.497 4.935 30 50 GJEA Sc1nnc(COc2ccccc2)n1/N=C/c1ccc(-c2ccccc2)cc1 6230914 NJDHKWHMQVJAJH-HZHRSRAPSA-N 386.480 4.695 30 50 GJEA Cc1c(/C=C2\C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cnn1C 1857525431 SGZGWFBJNFOJSO-UIKHCFHFSA-N 392.543 4.823 30 50 GJEA C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cccc(C)c1 1113890 XIBLWETYAWWHOZ-UHFFFAOYSA-N 398.919 4.824 30 50 GJEA COc1cccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)c1O 1473670 BOBCNMVCIDGRBG-CIAFOILYSA-N 382.489 4.502 30 50 GJEA CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@H]2c1cccc(F)c1)OCCO3 4413754 KWRJEJLUVUTAGO-OAQYLSRUSA-N 379.431 4.798 30 50 GJEA S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1cccc(Br)c1 6191552 AXUBXKDOEXEUIK-GIJQJNRQSA-N 393.697 4.906 30 50 GJEA FC(F)(F)c1ccccc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1 2706365 FAAQSNGKDPHGSA-ZVBGSRNCSA-N 382.798 4.788 30 50 GJEA CCCCCCCCN(C)C(=O)COCC(=O)N(C)CCCCCCCC 117023593 BQZNDIBVRLFRSD-UHFFFAOYSA-N 384.605 4.641 30 50 GJEA Cc1c(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cnn1C 253508349 FEOGWSYHLNRMLI-MFJJOORBSA-N 396.575 4.695 30 50 GJEA CCC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253534183 FOEWOVDSUXQZCV-LRFPJVEJSA-N 386.532 4.799 30 50 GJEA CCn1nccc1/C=C1\C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O 1857525361 FCJZEZIAZQLHTC-MKLYOYHTSA-N 394.559 4.789 30 50 GJEA C=CCSc1nnc2c(n1)O[C@@H](c1ccccc1OCC)Nc1ccccc1-2 2073841 UIIAGRHSFBAUBC-IBGZPJMESA-N 392.484 4.719 30 50 GJEA CCc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 4065862 PLKBJCIVUMTSGS-JOCHJYFZSA-N 379.500 4.703 30 50 GJEA COc1ccc(C(=O)Nc2cccc(/C=C/C(=O)c3ccccc3)c2)cc1OC 4989975 KULBBJANSLJTGW-ACCUITESSA-N 387.435 4.852 30 50 GJEA Cn1cc(C(=O)/C=C/c2ccc(COc3ccc(Cl)cc3Cl)o2)cn1 6925521 RDEZUNXTBNFESP-AATRIKPKSA-N 377.227 4.795 30 50 GJEA O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1cccc(F)c1)c1ccc(F)cc1 4310842 PHXZOYNQPNFTRM-HXUWFJFHSA-N 391.373 4.748 30 50 GJEA O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccccc1Cl)c1ccccc1 18182342 CSVJILYPMRSPPQ-LJQANCHMSA-N 390.826 4.518 30 50 GJEA COc1ccc(OCCCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 1778282 BJRCSNKJOUBYKU-CQSZACIVSA-N 384.501 4.551 30 50 GJEA C=CCn1c(SCc2cccc(Br)c2)nnc1-c1ccncc1 2392637 VZLFYIUSGCALOH-UHFFFAOYSA-N 387.306 4.581 30 50 GJEA CCSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccccc2C)o1 20617942 RGHHAHDMGUZAEW-UFFVCSGVSA-N 392.431 4.690 30 50 GJEA Cc1nc(N/N=C/c2ccc(OC(F)F)cc2)c2c3c(sc2n1)CCCC3 5520166 YGCSHTBVQNZEAF-LSHDLFTRSA-N 388.443 4.926 30 50 GJEA Cn1cc(Cl)c(C(=O)/C=C/c2ccc(COc3ccc(Cl)cc3)o2)n1 6925493 LPASXTWZAKZSGT-CMDGGOBGSA-N 377.227 4.795 30 50 GJEA Cc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C#N)cc1 17078105 UEGJPDDXGXDPOY-CVEARBPZSA-N 382.485 4.733 30 50 GJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1Cl 2055227 SDOYACVODUIOTB-KRWDZBQOSA-N 394.298 4.915 30 50 GJEA Brc1ccc(/C=N/N=C/c2ccc(Br)s2)s1 2059563 XVTZWVIVQKIQPU-ACFHMISVSA-N 378.114 4.788 30 50 GJEA COc1ccc(CC/N=C(/S)NCc2ccc(Cl)c(Cl)c2)cc1OC 13497006 VUQGHNXIZGWSTH-UHFFFAOYSA-N 399.343 4.629 30 50 GJEA CCOC(=O)C(C)(C)Oc1ccc(/C=C2/Oc3cc(CC)ccc3C2=O)cc1 35653386 PICFJBRWLRBJTE-XSFVSMFZSA-N 380.440 4.586 30 50 GJEA COc1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2Br)cc1OC 1152185 KRQGHHKOZKBTNV-BQYQJAHWSA-N 396.668 4.928 30 50 GJEA N#Cc1cc(Sc2ccc(Cl)cc2)c(-n2nnc3ccccc32)cc1C#N 1443159 XAWUXGUIFGXONY-UHFFFAOYSA-N 387.855 4.968 30 50 GJEA CCOC(=O)CCCSc1nc2c(c(C(F)(F)F)c1C#N)C[C@@H](C)CC2 2863368 ZAZMPEZUEMKGHN-NSHDSACASA-N 386.439 4.532 30 50 GJEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@@H](c3cccc(F)c3)[C@@H]1CC2 4521018 BKGCBQQOVSYANO-OHMQHGOSSA-N 378.447 4.651 30 50 GJEA COC(=O)c1ccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1 6212347 XRTQDRZTEPTRGJ-LPYMAVHISA-N 394.500 4.574 30 50 GJEA CCCCCCCC[S@](=O)C[C@@H](CO)[S@@](=O)CCCCCCCC 196096680 POEADAGXPOJBRC-YGOYIFOWSA-N 380.660 4.566 30 50 GJEA C[C@@H]1C/C(=C/c2ccccc2[N+](=O)[O-])C(=O)/C(=C/c2ccccc2[N+](=O)[O-])C1 252512402 QEVQUBLKERIOJI-BXYYLCOUSA-N 378.384 4.969 30 50 GJEA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3=CC(=O)[C@@]12C 257359229 ZBOSYSDRXVXLAH-LBNXVQSXSA-N 386.532 4.526 30 50 GJEA CCCc1ccc([C@H](c2ccccc2)C2([N+](=O)[O-])C(=O)c3ccccc3C2=O)cc1 2250628 URKKPUDLTQWDDC-QFIPXVFZSA-N 399.446 4.866 30 50 GJEA N#Cc1ccccc1NC(=O)c1c(O)nnc(-c2ccccc2)c1-c1ccccc1 8844302 MZYKGMVKAPLDEN-UHFFFAOYSA-N 392.418 4.640 30 50 GJEA CCCCSc1nnc(C(F)F)n1/N=C/c1ccccc1Br 13961091 ZHJJTYDMLFTYAP-GIJQJNRQSA-N 389.269 4.753 30 50 GJEA COc1ccccc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 19418912 NWCUPHPRXUVLOA-UHFFFAOYSA-N 379.500 4.668 30 50 GJEA CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 253501629 PSGAAPLEWMOORI-LOMUBQHCSA-N 386.532 4.655 30 50 GJEA in-vitro C/C=C1\C[N@@+]2(C)CC[C@]34C(=C(/C=N/Nc5ccccc5)[C@H]1C[C@@H]32)Nc1ccccc14 253487486 KZDYDLFVHMLGCE-SAJJPLCNSA-N 397.546 4.901 30 50 GJEA biogenic Cc1ccc(-c2ccnn2C)cc1N=C(O)N1Cc2ccccc2C2(CCC2)C1 329242939 OQCXWSJQKWELIN-UHFFFAOYSA-N 386.499 4.879 30 50 GJEA O[C@](c1ccc2ncccc2c1)(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F 2323077 RBIQKVOJNSGRLQ-MRXNPFEDSA-N 393.233 4.729 30 50 GJEA Oc1ccc2ccccc2c1/C=N/n1c(S)nnc1-c1ccccc1Cl 2509414 NDKTTYUWARTVMR-SRZZPIQSSA-N 380.860 4.628 30 50 GJEA C(=N/n1cnnc1)\c1ccccc1OCCOc1ccc(C2CCCCC2)cc1 2969601 IGCASBSWDUGEDN-WGOQTCKBSA-N 390.487 4.666 30 50 GJEA Cc1ccc(/C(N)=N/OC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 4845519 COJSTBFWIRHRKP-UHFFFAOYSA-N 381.435 4.688 30 50 GJEA C[C@H]1C[C@@H](C)CN(c2oc(COc3ccc(Cl)cc3Cl)nc2C#N)C1 16383519 DCDJALLPZSXOCH-TXEJJXNPSA-N 380.275 4.914 30 50 GJEA COc1ccc([C@H]2[C@H]3CCc4cc(OC)ccc4C3=NN2/C(C)=C/C(C)=O)cc1 100312924 KAODRWOOBOLOMB-XYSNRDCJSA-N 390.483 4.520 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(SC)cc1 861154 LDUQHKKWQIFHRV-LJQANCHMSA-N 385.529 4.576 30 50 GJEA CC(C)(C)c1ccc(S(=O)(=O)N/N=C\c2ccc(Cl)cc2Cl)cc1 4819472 YSARIAKHKFOHKE-JAIQZWGSSA-N 385.316 4.603 30 50 GJEA C=CC[C@]1(O)[C@@H](C)[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@H]1C 239274872 AUYAXWJFEBJXAN-BKGPBQDESA-N 390.354 5.958 30 50 GJEA N#Cc1ccc(C(=O)N(c2ccc(Br)cc2Cl)C2CCC2)cn1 1875388027 KIMWEHCZZDEADX-UHFFFAOYSA-N 390.668 4.568 30 50 GJEA N/C(=N\OC(=O)c1ccc(-c2ccccc2)cc1)c1cccc(Br)c1 4832854 XGHHFEGZNQTYTL-UHFFFAOYSA-N 395.256 4.593 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccs1 20069018 FXDQHRSFDNDGEB-AOMKIAJQSA-N 393.508 4.673 30 50 GJEA Cc1c(/C=C2\C[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](O)CC[C@H]43)CC2=O)cnn1C 253505330 HGOFOKBAWUKDED-WUNARCACSA-N 396.575 4.695 30 50 GJEA C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1csc(C)c1C 14050533 HUKAHMCLRCQLMN-UHFFFAOYSA-N 398.557 4.849 30 50 GJEA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(C)s2)C2=C(CCCC2=O)N1 1220055 KNKQOWFWCLCCPC-JOCHJYFZSA-N 393.508 4.768 30 50 GJEA CCN1C(=O)/C(=C\C=C\c2ccccc2)S/C1=N\c1cccc(C(=O)O)c1 4699560 NERBRFOHAWNACN-IOOBXXAVSA-N 378.453 4.565 30 50 GJEA CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1cccc(Oc2ccccc2)c1 9331573 ZYJWZSXMHUZEIN-OAQYLSRUSA-N 386.455 4.729 30 50 GJEA C=C1C[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]2(C)[C@]1(OC(C)=O)C(C)=O 253996154 UDKABVSQKJNZBH-QMLGWSSCSA-N 396.527 4.741 30 50 GJEA CCc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 4065860 PLKBJCIVUMTSGS-QFIPXVFZSA-N 379.500 4.703 30 50 GJEA CCOC(=O)c1ccc(N/C(C)=C/C(=O)c2ccc(Br)cc2)cc1 4819157 UCXIPWJKYIWKAO-OUKQBFOZSA-N 388.261 4.824 30 50 GJEA Cc1ccccc1/C(=N/S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1 18029422 JYIYONARHRBYAF-UHFFFAOYSA-N 384.888 4.896 30 50 GJEA Cc1ccc(CN2CCN(/N=C/c3cccc(Oc4ccccc4)c3)CC2)cc1 19833232 AHYOFZHKEZODST-LGUFXXKBSA-N 385.511 4.939 30 50 GJEA N#Cc1c(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CCC2 5065280 ISJKWZFKMWXQBX-UHFFFAOYSA-N 399.585 4.528 30 50 GJEA Cc1ccc([C@H]2CCCCN2C(O)=Nc2ccc3ccn(C)c(=O)c3c2)cc1 329144808 WOYJLLGAOITEME-OAQYLSRUSA-N 375.472 4.620 30 50 GJEA O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)ON1C(=O)CCC1=O 641883 YBNMDCCMCLUHBL-UHFFFAOYSA-N 385.419 4.514 30 50 GJEA in-vitro C[S@@](=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N 1144742 GIJMFAXZRUVIID-DEOSSOPVSA-N 397.297 4.787 30 50 GJEA aggregator O=C1C[C@H](c2ccccc2C(F)(F)F)C2=C(C[C@@H](c3cccs3)CC2=O)N1 4916014 JRYFJYCQUXHNCA-DGCLKSJQSA-N 391.414 4.771 30 50 GJEA CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1F)C(=O)C[C@@H]2c1cccnc1 1079620 FRXLQFZVAUFUHZ-OAHLLOKOSA-N 382.410 4.524 30 50 GJEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccc(N(C)C)cc1 6498251 PXRPENMLAUWXAZ-XMMPIXPASA-N 389.499 4.670 30 50 GJEA COc1cc(/C=N/c2ccccc2C(=O)Nc2ccccc2)cc(OC)c1OC 100004075 PQLKQTKHIULBBE-BUVRLJJBSA-N 390.439 4.715 30 50 GJEA N#Cc1ccsc1NC(=O)CSc1nc2cc(C(F)(F)F)ccc2s1 753853606 GEVJOICULQQYBR-UHFFFAOYSA-N 399.444 4.979 30 50 GJEA Cc1ccc(Cl)cc1NC(=O)CSc1nc(C)c(Cl)c(C)c1C#N 4727109 RVRKKJMPYVNUCP-UHFFFAOYSA-N 380.300 4.916 30 50 GJEA CCN(C(=O)CSCc1ccc(C#N)cc1)c1ccc(C(F)(F)F)cc1 253392136 XDTIMXZBCJFKJR-UHFFFAOYSA-N 378.419 4.863 30 50 GJEA O=C1/C(=C/c2ccc(O)c(Br)c2)Oc2c(Br)cccc21 299738337 XHFWOJIOQBUJKI-QPEQYQDCSA-N 396.034 4.533 30 50 GJEA N#Cc1ccc(COC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)cc1F 2325742494 XHFUAHFLHHWYKY-VMPITWQZSA-N 392.361 4.780 30 50 GJEA COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C/C(C)=O)[C@@H]1c1cccc(F)c1 4750729 LCKCLJIDKCZHPN-OGYWWWNNSA-N 378.447 4.651 30 50 GJEA CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1 13285535 GLKUUYPOGPJOMM-LJQANCHMSA-N 387.907 4.896 30 50 GJEA C=CCc1cc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)cc(OC)c1O 1160116 GZGZPUHKORPDFQ-PDGQHHTCSA-N 397.521 4.844 30 50 GJEA C=CCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(OC)c(OC)c1 4275501 XEFAQVBOAQFYDS-ZRDIBKRKSA-N 380.469 4.685 30 50 GJEA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3cnn(C)c3)C[C@@H]12 20607920 ODAGNZWITYICME-TWANHUANSA-N 376.500 4.547 30 50 GJEA Cc1sc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(C#N)c1-c1ccccc1 1052060 ZVAXGGJRGKXUTQ-UHFFFAOYSA-N 377.425 4.685 30 50 GJEA C=CCn1c(SCc2cccc(Br)c2)nnc1-c1ccco1 2383562 PSVGWAZXCGLECE-UHFFFAOYSA-N 376.279 4.779 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c(Cl)c1 13286629 JZEGZNNTOQMALZ-KRWDZBQOSA-N 380.271 4.524 30 50 GJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3)CC(=O)O4)C2=O)cc1 217592080 MATAKLXMSTUHGS-UOIFGXKSSA-N 398.414 4.752 30 50 GJEA biogenic Cc1c(N=C(Nc2ccccc2)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C 2697313 YUNKLPJKPIZXGP-UHFFFAOYSA-N 397.482 4.696 30 50 GJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(C)ccc1C 4189203 IVAFCTRTNBKATM-UPKQVVFYSA-N 390.483 4.534 30 50 GJEA C/C(=N\O[C@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1)c1sc(C)nc1C 222085711 XLGDVUHMMJBPSB-QQUGTJAQSA-N 385.411 4.547 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 811249 YVMHMCPOQPKZIN-QGZVFWFLSA-N 394.298 4.770 30 50 GJEA Cc1ccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1 96300002 WVZRUPRSBMGBIT-FOIQADDNSA-N 385.467 4.697 30 50 GJEA C=C[C@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12 248085434 RTHFVUKMXCJYPA-ZXKBAXTOSA-N 385.531 4.880 30 50 GJEA in-vitro N#CCCC[C@H](NC(=O)N1CCC(c2ccc(C#N)cc2)CC1)c1ccccc1 895042146 QYVQAJQMEIPQEZ-QHCPKHFHSA-N 386.499 4.882 30 50 GJEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3cccc(F)c3)[C@H]1CC2 4521019 BKGCBQQOVSYANO-HQMQNYOWSA-N 378.447 4.651 30 50 GJEA COc1ccccc1N/C=C1/Nc2ccc(Br)c(Cl)c2C1=O 100296170 UVEYSSMXIHLDOK-XYOKQWHBSA-N 379.641 4.673 30 50 GJEA Cc1c(/C=C2/C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C 118915895 FEOGWSYHLNRMLI-ZIBYUHMBSA-N 396.575 4.695 30 50 GJEA Cc1ccc(S(=O)(=O)OC[C@]23c4ccccc4[C@H]4[C@@H](c5ccccc52)[C@@H]43)cc1 248005893 GOVNFFMJUVARED-NVPYSNMXSA-N 388.488 4.511 30 50 GJEA Cc1c(N=C(O)N2CC[C@@H](C)C3(CCCCC3)C2)nnn1Cc1ccccc1F 328713479 CAKQAWOWLXDFHG-MRXNPFEDSA-N 399.514 4.612 30 50 GJEA O=C(Nc1ccccc1)O/N=C1\CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 6241139 VDHSTQYYHUDJEI-OTUOZYHDSA-N 398.375 4.765 30 50 GJEA C=CC[C@H]1CC(C)=C[C@@H](CC=C)N1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F 101160322 HEGHOPOVQNLTNF-RDBSUJKOSA-N 389.355 4.722 30 50 GJEA COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](CC(C)C)CC(=O)O3)C1=O 263586156 QSAHKSFATIFXCT-VUQQOUJSSA-N 378.424 4.750 30 50 GJEA biogenic C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1ccccc1 2848331 MCTCWQPYPYFWRH-UHFFFAOYSA-N 398.919 4.824 30 50 GJEA C/C=C/[C@@H]1O[C@]1(C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@@H]3CC[C@]21C 2332918104 QCMSHZCOLRBKOM-LCGYTYQFSA-N 382.544 4.759 30 50 GJEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1 757934 HQBFDRDCJQWUDB-OAQYLSRUSA-N 379.500 4.776 30 50 GJEA N#Cc1nc(NCc2nc(-c3ccccc3F)cs2)ccc1C(F)(F)F 225697649 GMDRKIBWIWKXDC-UHFFFAOYSA-N 378.354 4.847 30 50 GJEA CCc1c(C)sc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1C#N 1438001 WTRWKHSRWGRCHZ-UHFFFAOYSA-N 398.340 4.924 30 50 GJEA Cc1ccc(S(=O)(=O)/N=C(\Nc2ccc(O)c(C)c2C)c2ccccc2)cc1 4746860 CGLDIOQFVKMXNJ-UHFFFAOYSA-N 394.496 4.565 30 50 GJEA Cc1csc(Oc2ccc(N=C(O)c3cc([N+](=O)[O-])cnc3C)cc2F)n1 328594556 UCKSDJQRPQKDJJ-UHFFFAOYSA-N 388.380 4.631 30 50 GJEA CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1 826248 KUMBOZOVAHYAQG-QHCPKHFHSA-N 387.479 4.706 30 50 GJEA CCCCS(=O)(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 6143556 HNIAYVNRQSVGRW-UHFFFAOYSA-N 376.481 4.861 30 50 GJEA N/N=C1\C[C@@H](c2ccccc2)Cc2[nH]nc(Nc3cccc(C(F)(F)F)c3)c21 6161346 MXKCZPXAAMNDFV-LORYALSSSA-N 385.393 4.565 30 50 GJEA CC(C)(O)C#Cc1ccc(CN2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)cc1 12702784 DHTZDSIUPBSWFU-NRFANRHFSA-N 395.930 4.557 30 50 GJEA Cc1cc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)ccc1NC(=O)c1ccco1 124776678 WADPEVDSOLHIBD-UFFVCSGVSA-N 399.790 4.858 30 50 GJEA CN(C(=O)c1ccc(-c2ccccc2Br)n1C)c1cccc(C#N)c1 161210336 QGXTXPCMTXROJN-UHFFFAOYSA-N 394.272 4.603 30 50 GJEA CN(C)c1c(F)c(F)c(-c2c(F)c(F)c(N(C)C)c(F)c2F)c(F)c1F 2819967 BXQQOLZARXBXTC-UHFFFAOYSA-N 384.270 4.598 30 50 GJEA COc1ccc(C(=O)/C=C/c2ccccc2OC)c(OC(=O)c2ccccc2)c1 4029841 BPVLTELEIQKMEH-NTCAYCPXSA-N 388.419 4.819 30 50 GJEA biogenic C[N@+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CC[C@@H](c2ccccc2)C1 239415463 UNBTXRCODKXEEN-BTYSJIOQSA-N 394.538 4.931 30 50 GJEA Cc1sc2nc(SCC#N)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C 2338533 HMLGOJBHYQSWHX-UHFFFAOYSA-N 396.324 4.987 30 50 GJEA O=C1C[C@@H](c2c(F)cccc2Cl)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 4914426 PFAUTEKXNSKOGV-JSGCOSHPSA-N 387.813 4.623 30 50 GJEA COc1ccc(CCNC2=C(c3ccccc3)C(=O)c3ccccc32)cc1OC 5210897 STGPNDBYHVWVJS-UHFFFAOYSA-N 385.463 4.601 30 50 GJEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 6186981 PZUJYYWLASUCGP-NRFANRHFSA-N 394.421 4.571 30 50 GJEA N#Cc1nc(C2CCC2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 1857798385 CHQBCRVFENMPNW-UHFFFAOYSA-N 398.510 4.725 30 50 GJEA C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3c(C)cccc3CC)c2C)C1=O 16156348 CVEDPWXIWAVDBQ-UYRXBGFRSA-N 378.497 4.634 30 50 GJEA C=CCOc1ccc(CNn2cnnc2SCc2ccccc2Cl)cc1 2862369 MBLZCIMUPIQESR-UHFFFAOYSA-N 386.908 4.532 30 50 GJEA Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C/c1c[nH]c2ccccc12 6062602 YHDBPFUDRUIJQK-ZVBGSRNCSA-N 388.283 4.904 30 50 GJEA N#Cc1cc2c(nc1N1CCC[C@@H](c3nc(C(F)(F)F)cs3)C1)CSC2 1875305228 NFHJORWBFPSHSZ-SNVBAGLBSA-N 396.463 4.559 30 50 GJEA C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)c1ccco1)c1ccnc2ccccc12 5830901 BNCYCRLSBXRGLJ-BPVRBSMNSA-N 388.467 4.622 30 50 GJEA biogenic CN(CCC#N)C(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)c(C#N)c1 127290235 HHAJEVSHLLBBEA-UHFFFAOYSA-N 388.349 4.747 30 50 GJEA CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](CC[C@@]34CCO4)[C@@H]12 250759859 QICBLZXMSFTNCM-PXZFESRASA-N 388.573 4.936 30 50 GJEA biogenic C=CCNC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@H](C(C)(C)C)C2 2182366 FSTZYSSIRJXFGR-ZDUSSCGKSA-N 386.517 4.660 30 50 GJEA CSc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 19772526 QYHKMOWXOGHZDZ-NRFANRHFSA-N 397.540 4.862 30 50 GJEA COc1ccc(C(=O)[C@@H]2O[C@@H]2c2ccc(OC)c(OCc3ccccc3)c2)cc1 1848444025 CWFIPXYVZRKGCZ-RPWUZVMVSA-N 390.435 4.606 30 50 GJEA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(C)c2)C2=C(CCCC2=O)N1 1213244 YCUCXSHNLIMCRP-JOCHJYFZSA-N 379.500 4.839 30 50 GJEA C=CCc1ccc(OCCOCCOc2cc(C)ccc2Cl)c(OC)c1 4701945 WGUKBRUKKFWLKP-UHFFFAOYSA-N 376.880 4.860 30 50 GJEA C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3[C@@H](C)C[C@@]21C 4216909 GFIDKNMXIYHURY-YIHNMZODSA-N 398.543 4.672 30 50 GJEA in-man O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccccc1Cl)c1ccccc1 18032878 CSVJILYPMRSPPQ-IBGZPJMESA-N 390.826 4.518 30 50 GJEA Oc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1-c1ccccc1 100050148 WCNIPVACNGFZEZ-UHFFFAOYSA-N 378.194 4.503 30 50 GJEA Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2ccc(Cl)cc2)n1 1026209 WIDXRIXDLULUEV-UHFFFAOYSA-N 385.798 4.665 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc2ccccc2c1 19859392 FNPZERCMYFXCRZ-OAQYLSRUSA-N 381.431 4.581 30 50 GJEA CC(=O)[C@@H](C)CCCC/C(O)=N/Cc1nc2cc(Br)ccc2o1 328591781 JHCXGLNIFHEBIA-NSHDSACASA-N 381.270 4.832 30 50 GJEA CCN(CC)C(=O)O[C@@H]1C=CC(=O)[C@@](C)(c2ccc(-c3ccccc3)cc2)O1 71769393 OGXAIHHSEWGHHJ-JTHBVZDNSA-N 379.456 4.529 30 50 GJEA CCO[C@@H]1Oc2ccccc2C(=O)/C1=C\C=C1/N(C)c2ccccc2C1(C)C 1776000088 JCHDEMVGUMFFJH-MVHLVRMZSA-N 375.468 4.862 30 50 GJEA Cc1oc(C/N=C(/O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)O 328589130 IDINULCZIXVXQP-UHFFFAOYSA-N 377.396 4.529 30 50 GJEA CC(=O)[C@]12CCCC[C@@H]1C[C@@H]1[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@@]12C 1772491933 ZNSPUNVBZGKQFL-YJRLDCGJSA-N 386.576 4.897 30 50 GJEA C=CCCC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 36914704 MRJFPZWLOJOINV-QHCPKHFHSA-N 379.456 4.725 30 50 GJEA in-vitro Cc1nn(-c2ccccc2)c(C)c1[C@H]1OCC[C@@H]1/C(O)=N/[C@H](C)c1nccs1 328603330 FROGQCAUHAIHHR-LJHODMEESA-N 396.516 4.741 30 50 GJEA Cc1cc2c(cc1C)N[C@@]1(C(=O)Nc3ccccc31)C1=C(CC(C)(C)CC1=O)N2 6492448 YUZQAKYLUXPLHX-XMMPIXPASA-N 387.483 4.632 30 50 GJEA CC(C)c1ccc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2Cl)cc1 4603912 HZALWZUIEYXMGX-UHFFFAOYSA-N 395.286 4.554 30 50 GJEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccccc2Cl)C1=O 4662664 GVVMBCSZRZJNAO-VBKFSLOCSA-N 385.872 4.884 30 50 GJEA CCOC(=O)C1=C(Nc2cccc3ccccc23)S/C(=C\c2ccco2)C1=O 4663464 QDNGXQKDQXEZJK-AQTBWJFISA-N 391.448 4.976 30 50 GJEA COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1OC 5137500 BJPRJOUOTIAMCN-NRFANRHFSA-N 378.472 4.926 30 50 GJEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1 9320538 SXXBQRBZYAQCSJ-JOCHJYFZSA-N 399.446 4.787 30 50 GJEA C=C1C[C@@H](O)[C@H](/C=C/[C@@H](O)C(C)(C)CCCC)[C@H]1C/C=C\CCCC(=O)O 27640100 WMLGLMGSFIXSGO-KTXJXPLISA-N 378.553 4.874 30 50 GJEA in-man Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1 35996961 GOHCTCOGYKAJLZ-UHFFFAOYSA-N 391.780 4.836 30 50 GJEA in-vivo CCCN(C(=O)OCc1ccccc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169965064 WCPWANRWANWZPC-UHFFFAOYSA-N 395.308 4.539 30 50 GJEA Cc1ccc([C@H](CCCC#N)N[C@@H]2CCN(C(=O)CCc3ccccc3)C2)cc1 225566448 XABYANDXPZVOIM-RPWUZVMVSA-N 389.543 4.553 30 50 GJEA Sc1nnc(-c2ccc(Cl)cc2Cl)n1N=Cc1ccc(Cl)cc1 239025363 BMWBHBJCOPVMHM-UHFFFAOYSA-N 383.691 5.076 30 50 GJEA CCOC(=O)NC(Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F 1644563 ZJHPSFQNAOXSMX-UHFFFAOYSA-N 398.225 4.684 30 50 GJEA C[C@@H]1[C@@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@@H](C)[C@]1(O)C#Cc1ccccc1 239309385 HMVLFUWQWMPWKQ-HAEHXTKPSA-N 395.546 5.469 30 50 GJEA CC(C)OC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N 658961 IZQFQJHYFUFYRI-UHFFFAOYSA-N 386.420 4.744 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(C)cc1 853782 VXGKUISGXXQKDR-CVDCTZTESA-N 387.479 4.530 30 50 GJEA CCCCOc1ccc(/C=N/Nc2cc(C)nc(-c3ccccc3O)n2)cc1 16134084 VJVNVBSOPJUHJQ-HZHRSRAPSA-N 376.460 4.783 30 50 GJEA CCN(C[C@H]1CCCCO1)C(=O)c1ccc(-c2ccc(C#N)c(Cl)c2)cc1 426598828 GVIBCFAOOIFFFA-HXUWFJFHSA-N 382.891 4.910 30 50 GJEA COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC#N)n2)cc1 2270708 YJDZIBBOCVYJRI-UHFFFAOYSA-N 387.464 4.920 30 50 GJEA COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O 18323061 HSSDNPOFLRIBPT-NRFANRHFSA-N 394.471 4.631 30 50 GJEA C=CCn1c(SCc2cccc(OC)c2)nc2sc3c(c2c1=O)CCCC3 731750 UUHBOWHQGNMRFM-UHFFFAOYSA-N 398.553 4.824 30 50 GJEA CC(=O)[C@H](C(=O)Nc1ccc(F)cc1)[C@@H](c1cccc2ccccc12)C(C#N)C#N 1187576 ZZCZBMVHONJCBA-XZOQPEGZSA-N 399.425 4.570 30 50 GJEA COc1ccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)c(OC)c1 2328928 RKYBAESJLBUUON-LPYMAVHISA-N 396.516 4.805 30 50 GJEA COc1cc(C(=O)/C=C/Nc2cc(Cl)ccc2Cl)cc(OC)c1OC 4901984 RNFSNTKCUCRPEW-VOTSOKGWSA-N 382.243 4.828 30 50 GJEA CCN(CC)c1ccc(N/N=C(\C#N)c2nc(-c3ccccc3)cs2)cc1 4977878 KUHAPIXHTWKBDE-NCELDCMTSA-N 375.501 4.996 30 50 GJEA CC1(C)CN(C(=O)c2cccc(N=C(O)[C@H]3Cc4ccccc4O3)c2)[C@H]1C1CC1 329628401 UQFVQALUHIOACW-RTWAWAEBSA-N 390.483 4.539 30 50 GJEA C=C(C)Cn1nc(Cc2cccnc2)nc1-c1ccc(C)cc1Br 1875348631 XJNIUFRCMHCBLK-UHFFFAOYSA-N 383.293 4.578 30 50 GJEA C=CCN1C(=O)/C(=C\c2cccc(OCc3cccc(C)c3)c2)SC1=S 1181659 IGJZOCDRTINRDO-CPNJWEJPSA-N 381.522 4.961 30 50 GJEA S=c1[nH]nc(-c2ccco2)n1/N=C/c1cccc(OCc2ccccc2)c1 1475872 SJKLXXNLVPJEFT-FYJGNVAPSA-N 376.441 4.662 30 50 GJEA O=C(C[n+]1cccc2c3ccccc3ccc21)c1cccc(Br)c1 2519815 DUMBYUMXQBZJLJ-UHFFFAOYSA-N 377.261 4.926 30 50 GJEA CCc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1 6819504 WLLIDISGMFNDNF-WMZOPIPTSA-N 379.887 4.907 30 50 GJEA CN1C(=O)C(=N/N=C2\CCCc3c2[nH]c2ccc(C(C)(C)C)cc32)c2ccccc21 261490478 XIJYCRLQCSIOTQ-HSRQHDDOSA-N 398.510 4.972 30 50 GJEA C=CCNC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@@H](C(C)(C)C)C2 2182367 FSTZYSSIRJXFGR-CYBMUJFWSA-N 386.517 4.660 30 50 GJEA C=CCOc1c(Cl)cc(CN[C@@H](C)c2c(C)nn(CC)c2C)cc1OC 55073391 CHUPVBBCBXPFJX-ZDUSSCGKSA-N 377.916 4.597 30 50 GJEA Clc1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 239038846 FAPKWGFGBLBQRP-UHFFFAOYSA-N 387.914 5.062 30 50 GJEA CC1(C)CC[C@@H]2C[C@@H](/N=C(/O)C(C)(C)S(=O)(=O)C3CC3)c3cccc1c32 328800177 IAHXOSMBOAOERN-CXAGYDPISA-N 375.534 4.599 30 50 GJEA CC(=O)[C@]12CCCC[C@@H]1C[C@@H]1[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]12C 1772491931 ZNSPUNVBZGKQFL-UPZWRREOSA-N 386.576 4.897 30 50 GJEA O=C(/C=C/c1cc(-n2ccnc2)cs1)c1ccc(NC2=NCCCS2)cc1 1875259030 KWCVVVRKYCJVPD-VOTSOKGWSA-N 394.525 4.735 30 50 GJEA Fc1ccc(NC(=S)N/N=C/c2ccccc2OCc2ccccc2)cc1 2506478 LRVCPNNHPYEFBG-OEAKJJBVSA-N 379.460 4.725 30 50 GJEA N#Cc1cccc(CSc2nnc(-c3ccccc3O)n2Cc2ccccc2)c1 5065621 JGAKAOVSHBKIKJ-UHFFFAOYSA-N 398.491 4.863 30 50 GJEA Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(N4CCCC4)c(F)c3)S2)c(C)c1 5931921 GBLYCGWIONKGDV-MOSHPQCFSA-N 395.503 4.934 30 50 GJEA C#CCOc1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 15010877 NWYICTKMDKTREL-WQRHYEAKSA-N 399.855 4.602 30 50 GJEA C=CCn1c(SCc2ccc(Br)cc2)nnc1-c1ccccn1 703947 AMCBQZSKBZKFSF-UHFFFAOYSA-N 387.306 4.581 30 50 GJEA CC(C)c1nc([C@@H](C)/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2C(C)C)cs1 328608463 ZDLABDZDLORQBR-KEYYUXOJSA-N 376.526 4.839 30 50 GJEA CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1 626539 CGHNIBNLVHUTOI-FQEVSTJZSA-N 385.891 4.794 30 50 GJEA COc1ccc(-c2c(C#N)c(SC)nc(C)c2C(=O)Nc2ccccc2)cc1 874818 GYJNLDJKWNYQHT-UHFFFAOYSA-N 389.480 4.912 30 50 GJEA CN[C@]1(c2ccc(OC)cc2)Oc2ccccc2C(C#Cc2ccccc2)=C1C 19855209 BPCQXVWZPZOKKC-SANMLTNESA-N 381.475 4.985 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 1857525375 IEHDXOQKCITCEQ-CFLHRJRCSA-N 396.575 4.695 30 50 GJEA CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1 1176381 XSVFQVNDAMTAEL-OAQYLSRUSA-N 394.421 4.571 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O 253503695 ACQJQYXDUPWECK-GGTZPERGSA-N 394.559 4.615 30 50 GJEA biogenic C=CCc1cc(C=O)cc(OCC)c1OCc1ccc(Br)cc1 1172419 OQBQNXGVHACDGP-UHFFFAOYSA-N 375.262 4.968 30 50 GJEA C=CCc1cccc2cc(C(=O)Nc3nc(-c4ccccc4)cs3)c(=O)oc12 1205682 RGUPIKHXVVLOQM-UHFFFAOYSA-N 388.448 4.897 30 50 GJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(C)cc2)cc1 5818319 CYDNAKKHRFUERC-SFHVURJKSA-N 390.464 4.543 30 50 GJEA CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(C)c2)C[C@@H]1c1ccccc1OCC 170615180 RDBFVBJZZZYGJA-OFNKIYASSA-N 378.468 4.713 30 50 GJEA C=CCc1ccc(OCc2ccc(C(=O)N3CCc4ccccc43)o2)c(OC)c1 812264 HIWRDHGORWQJNF-UHFFFAOYSA-N 389.451 4.799 30 50 GJEA COc1ccc(C(=O)/C=C/Nc2ccc(Br)c(Cl)c2)cc1OC 1137750 ZLBSRILLGVUPKK-BQYQJAHWSA-N 396.668 4.928 30 50 GJEA N#C[C@H](C(=O)CCCC(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1 5738109 KPHKFYCDHKKXIP-HNNXBMFYSA-N 375.255 4.979 30 50 GJEA C#CCN(CC)C(=O)Nc1ccc(-c2nc3cccc(OCC)c3s2)cc1 2325899423 DAMHOBFYLUHIIV-UHFFFAOYSA-N 379.485 4.849 30 50 GJEA CCOC(=O)c1c(-c2cccs2)csc1NC(=O)C#Cc1ccccc1 999191 DMIZRSQYKMPMAC-UHFFFAOYSA-N 381.478 4.644 30 50 GJEA Cc1ccc(-n2c(SCc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1 1088245 IOTIFFQLESBLSP-UHFFFAOYSA-N 383.476 4.858 30 50 GJEA COc1ccccc1N1CCN(/N=C(\C)c2ccc(Cl)c(Cl)c2)CC1 5041025 GMAJLDMJMAAOIB-HYARGMPZSA-N 378.303 4.548 30 50 GJEA C#CCN(Cc1nc(-c2cc3c(cc2Cl)OCO3)oc1C)C1CCCCC1 19782380 NOFWQVFDOYUOAN-UHFFFAOYSA-N 386.879 4.800 30 50 GJEA COc1ccc(S[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C(C)C)c(C#N)c1 2325828911 VGJCTFNLAJWOGM-OAQYLSRUSA-N 380.513 4.811 30 50 GJEA CC1=NN([C@H](C#N)c2c(C)nn(Cc3ccccc3)c2C)[C@@H](c2ccccc2)C1 13838773 DYEYSBCOZMYYLU-DHIUTWEWSA-N 383.499 4.936 30 50 GJEA C=C(C)CN(CC)C(=O)c1sc2ncnc(NCc3cccc(F)c3)c2c1C 14961969 OPBJRAZXLZXGJJ-UHFFFAOYSA-N 398.507 4.789 30 50 GJEA C=CCN(C(=O)Cc1ccc(OC)cc1)c1nnc(-c2ccc(Cl)cc2)s1 1148082 KSFGLKDJCFCXNL-UHFFFAOYSA-N 399.903 4.629 30 50 GJEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1F)c1ccccc1 5491405 UGNIZNQPFHZVHH-OAQYLSRUSA-N 387.410 4.604 30 50 GJEA COc1cccc(C(=O)C[n+]2ccc(-c3ccc(-c4ccccc4)cc3)nc2)c1 5676291 LSSPCISHORVSAU-UHFFFAOYSA-N 381.455 4.595 30 50 GJEA CCOC(=O)[C@H]1C(=O)C=C(c2ccc(N(CC)CC)cc2)C[C@@H]1c1cccs1 225509697 SSNPGHCRNIYLNL-DENIHFKCSA-N 397.540 4.914 30 50 GJEA C[C@@H](NCC(=O)N1c2ccccc2CCc2ccccc21)c1ccc(C#N)cc1F 2325748813 XWDVPXXUDVLPHU-QGZVFWFLSA-N 399.469 4.811 30 50 GJEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@@H](c3cccc(F)c3)[C@H]1CC2 4521020 BKGCBQQOVSYANO-BOZPCPKASA-N 378.447 4.651 30 50 GJEA Cc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(C)c3C)C(=O)N2C)cc1C 12462903 KBNDIVVONRRSJB-ZABCRHKISA-N 395.528 4.510 30 50 GJEA CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NCCc2ccccc2)C1 100424414 JDONCFHNIWSANY-UHFFFAOYSA-N 378.541 4.901 30 50 GJEA C=C[C@@H](C)NC(=S)NNC(=S)N[C@H](C)CCCCCCCCCCC 100731868 NFSOZSPQTXNEJG-IAGOWNOFSA-N 386.675 4.714 30 50 GJEA C=CCN1C(=O)[C@](O)(CC(=O)c2c(C)cc(C(C)(C)C)cc2C)c2ccccc21 1066507 INLCQZBTAXBHKP-VWLOTQADSA-N 391.511 4.594 30 50 GJEA CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2sccc2C)C2=C(CCCC2=O)N1 3970318 QTZOQNLLNHNNBA-FQEVSTJZSA-N 396.487 4.802 30 50 GJEA COc1ccc(-n2c(SCc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1 5027934 LZSUDYDUCNOPHB-UHFFFAOYSA-N 399.475 4.558 30 50 GJEA C=CCCC(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3cccc(C)c3)c2)C1 11817075 PHRKGHVGPYXFGW-OAQYLSRUSA-N 376.500 4.805 30 50 GJEA Cc1ccc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1 96300001 WVZRUPRSBMGBIT-QRWLVFNGSA-N 385.467 4.697 30 50 GJEA COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C/C(C)=O)[C@@H]1c1cccc(F)c1 4750731 LCKCLJIDKCZHPN-XGWCBKCASA-N 378.447 4.651 30 50 GJEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)cc1 8970379 NOAJTJCYYBHBOY-JOCHJYFZSA-N 399.446 4.787 30 50 GJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 16973396 RSKIFMNYPLQCSM-OAQYLSRUSA-N 387.410 4.917 30 50 GJEA Cc1ccc(C(=O)c2sc3nc(N)c(C#N)c(-c4cccs4)c3c2N)cc1 19534972 CFERHNCHKLDWRH-UHFFFAOYSA-N 390.493 4.600 30 50 GJEA C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(O)cc1 19867072 LPEYTAJPKBARRB-NLRVBDNBSA-N 383.495 4.504 30 50 GJEA C=CCOc1ccccc1-c1c(-c2ccccc2)ncn1CCCC(=O)OC 65380736 BBLFAPQKKZQGRI-UHFFFAOYSA-N 376.456 4.735 30 50 GJEA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2C#N)C1 239433236 XKBWWNIDMNDCKU-NZSAHSFTSA-N 392.568 5.903 30 50 GJEA CSc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 4914896 WHNFJXFESMJTMB-CRAIPNDOSA-N 381.472 4.552 30 50 GJEA CN(C)N1C(=O)C[C@H](c2cccc(Cl)c2)C2=C1C[C@H](c1ccccc1)CC2=O 1430124 GEDIGHQFKFPADZ-PKOBYXMFSA-N 394.902 4.533 30 50 GJEA CCOC(=O)c1sc(N/N=C/c2cccc(Oc3ccccc3)c2)nc1C 3961742 OOMQBSQQPSWCCE-FYJGNVAPSA-N 381.457 4.867 30 50 GJEA COc1cccc(C(=O)Oc2cc(OC)ccc2C(=O)/C=C/c2cccs2)c1 4279058 OSONBPWLOJIQDQ-PKNBQFBNSA-N 394.448 4.881 30 50 GJEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c(Cl)c1 17969722 ONXAXYDOBWSOKC-QGZVFWFLSA-N 394.298 4.915 30 50 GJEA CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2cccc(O)c2)C2=C(CCCC2=O)N1 5095415 YBQBCFRFSKVWBR-JOCHJYFZSA-N 395.499 4.626 30 50 GJEA CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 19637959 HXLOJARTMXRFKR-LJQANCHMSA-N 387.907 4.896 30 50 GJEA CC1(C)OB(c2cccc(OCc3ccc(Cl)cc3Cl)c2)OC1(C)C 303245030 KOXRJNGCHRMFKL-UHFFFAOYSA-N 379.092 4.872 30 50 GJEA CCc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1 6819505 WLLIDISGMFNDNF-FUHWJXTLSA-N 379.887 4.907 30 50 GJEA N#Cc1ccsc1NC(=O)c1cccc(CN2CCC[C@@H]2c2ccccn2)c1 67772861 JXONCLJCOQXHGD-HXUWFJFHSA-N 388.496 4.604 30 50 GJEA Cc1ccccc1C(=O)/C(=C/c1cccc(NC(=O)C(F)(F)F)c1)c1ncc[nH]1 170605423 YTFCCOWIRHCSFU-ATVHPVEESA-N 399.372 4.642 30 50 GJEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2)C[C@H]1c1ccc(Br)cc1 719751 MRWBTWFATINAKT-ICSRJNTNSA-N 399.284 4.768 30 50 GJEA C#C[C@](C)(CC)NC(=O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 1074411 SYBKEZZUYRONCX-RUZDIDTESA-N 394.478 4.595 30 50 GJEA O=S(=O)(/N=C(/Nc1ccc(F)cc1)c1ccccc1Cl)c1cccs1 16319465 QQKVCZMZETXVGV-UHFFFAOYSA-N 394.880 4.788 30 50 GJEA CC(=O)O/N=C1/CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253499407 GLZBXEUOJGEPEI-JFAAAQHWSA-N 389.536 4.880 30 50 GJEA biogenic Cc1c(/C=C2\C[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@@]3(C)[C@@H](O)CC[C@H]43)CC2=O)cnn1C 253505323 HGOFOKBAWUKDED-HBACDGIHSA-N 396.575 4.695 30 50 GJEA COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/[C@H](C)c1ccc(C)o1 328603959 HUQXBOOEQJKJJH-XFQAVAEZSA-N 395.459 4.578 30 50 GJEA C=CCN(Cc1nc(-c2ccccc2)no1)Cc1ccc([C@@H]2CCCO2)s1 63856925 PTAYOJQJXJAVBS-SFHVURJKSA-N 381.501 4.838 30 50 GJEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2C(F)(F)F)cc1 6007013 NNCNSHNFEQCDKK-UFFVCSGVSA-N 378.379 4.517 30 50 GJEA S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccccc1Br 6192407 LPLZJUORCXXJKT-GIJQJNRQSA-N 393.697 4.906 30 50 GJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 2775213 SVXVELASWRFDCO-GOSISDBHSA-N 394.298 4.915 30 50 GJEA C=CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccc(C)cc1 4868398 ZFXCFKVFRXUPFU-UHFFFAOYSA-N 389.484 4.782 30 50 GJEA Cc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)c2C#N)cc1 17078107 UEGJPDDXGXDPOY-HZPDHXFCSA-N 382.485 4.733 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O 1857624594 ACQJQYXDUPWECK-DIOMAIFRSA-N 394.559 4.615 30 50 GJEA biogenic CCCCCCCCc1ccc([C@H]2CC[C@](N)(COP(=O)(O)O)C2)cc1 43131959 WVBOASXXEYCGQG-VQTJNVASSA-N 383.469 4.664 30 50 GJEA COc1ccc(/C=N/Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 4037820 FJQGTRYGTJYVLZ-LFVJCYFKSA-N 381.439 4.660 30 50 GJEA Cc1ccc(Cl)cc1N=C(O)[C@H](C)N1[C@H]2C=C(c3ccnn3C)C[C@H]1CC2 328710629 RCOUFSZVGPYSFK-BMGDILEWSA-N 384.911 4.679 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)CC1=O 1857525396 YRSVSKDJZCUHAF-SFPXWCEASA-N 396.575 4.695 30 50 GJEA CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12 1057502 BFKBPYMBHZFZPB-VSKRKVRLSA-N 381.479 4.703 30 50 GJEA O=[N+]([O-])c1ccc([C@H]2CCCC/C2=N\OCc2cccc(F)c2)c([N+](=O)[O-])c1 4014482 ANSRACCRAIQCOC-AXNLMSORSA-N 387.367 4.873 30 50 GJEA CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(OC)c1 8969772 TZJDEYUHGAANOL-OAQYLSRUSA-N 393.483 4.854 30 50 GJEA CCCCCCOc1ccc(/C=C2/C(=O)ON=C2c2cccc([N+](=O)[O-])c2)cc1 252506583 WBCWABQSJKPYOX-XSFVSMFZSA-N 394.427 4.898 30 50 GJEA O=C(O/N=C(\c1ccncc1)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12 2943652 UPISAIKQVLELBB-LVWGJNHUSA-N 397.390 4.752 30 50 GJEA CN(C)c1ccc(-c2nc3cc(/N=C/c4ccc([N+](=O)[O-])o4)ccc3n2C)cc1 4543043 ISHRSDXZPPCWKU-LPYMAVHISA-N 389.415 4.558 30 50 GJEA COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1ccc(F)cc1 1206433 IDBUBBRIUMFHJF-UHFFFAOYSA-N 388.394 4.876 30 50 GJEA COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C/C(C)=O)[C@@H]1c1ccccc1F 5008689 CIPREOLHTBZXJC-AHGRHQQFSA-N 378.447 4.651 30 50 GJEA COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cccc(C)c1 9374768 XGYUZOJFTRLYJJ-QFIPXVFZSA-N 399.446 4.787 30 50 GJEA COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](CC(C)C)CC(=O)O4)C2=O)cc1 217852610 IXYVDKZONVTMLT-MXDDHBLUSA-N 378.424 4.750 30 50 GJEA biogenic CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2C)C2=C(CCCC2=O)N1 689987 FGDMJQHBTHUDPW-JOCHJYFZSA-N 390.458 4.741 30 50 GJEA C=CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)SC1=S 1179965 VURCPPXFDUPTAB-CPNJWEJPSA-N 381.522 4.961 30 50 GJEA O=C(O/N=C1\CCCc2c1[nH]c1ccc(Cl)cc21)c1ccc([N+](=O)[O-])cc1 1228954 WZWGFHHIHOTXKA-OQKWZONESA-N 383.791 4.627 30 50 GJEA COc1ccc(C(=O)Oc2ccccc2/C=C/C(=O)c2ccccc2)cc1OC 4039146 RSAHIELLERVXSQ-WYMLVPIESA-N 388.419 4.819 30 50 GJEA biogenic CN(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Cl)c2Cl)cc1 5795425 PHGHQMNQINSSDO-KEBDBYFISA-N 392.315 4.863 30 50 GJEA FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br 44352660 POJDLLAQCVDMMK-UHFFFAOYSA-N 380.954 4.780 30 50 GJEA CC1=C[C@H](c2ccccc2)N2N=C(/N=C(O)/C=C/c3ccc(Cl)cc3)NC2=N1 1111819 AUOOQGYZEJTKNY-ZPHJMFTNSA-N 391.862 4.501 30 50 GJEA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C#Cc1ccccc1 2281545 SHFFSVCQZJQXRN-UHFFFAOYSA-N 375.449 4.582 30 50 GJEA O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1cccc(F)c1)c1ccc(F)cc1 4310843 PHXZOYNQPNFTRM-FQEVSTJZSA-N 391.373 4.748 30 50 GJEA CN(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2C(F)(F)F)cc1 5795431 QBXXOXNXMXNXPU-SSDVNMTOSA-N 391.422 4.575 30 50 GJEA CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257357572 OXWLMZDKQLXEFS-BRSNRAJQSA-N 387.520 4.670 30 50 GJEA CC1C/C(=C\c2cccc3c2OCO3)C(=O)/C(=C/c2cccc3c2OCO3)C1 4547293 HUQFBKPHSWLRBE-ODPUSEOTSA-N 376.408 4.610 30 50 GJEA Cc1ccc([C@@H](CCCC#N)N[C@H]2CCN(C(=O)CCc3ccccc3)C2)cc1 225566535 XABYANDXPZVOIM-BJKOFHAPSA-N 389.543 4.553 30 50 GJEA Cc1ccc([C@@H]2C[C@@H](C)N(C(=O)CCCCOc3cccc(C#N)c3)C2)cc1 241897140 TVYPCWVQDCFQQB-DENIHFKCSA-N 376.500 4.820 30 50 GJEA CCOC(=O)C1=C(c2ccc(-c3ccccc3)cc2)C(=O)c2ccccc2C1=O 1226295 ICJUUAZAOURAEQ-UHFFFAOYSA-N 382.415 4.750 30 50 GJEA N#Cc1c(-c2cccc(Cl)c2Cl)c(C#N)c2nc3ccccc3n2c1N 706374 HGINXGMOEDIBIQ-UHFFFAOYSA-N 378.222 4.787 30 50 GJEA Cc1nc2sc3c(c2c(=O)n1/N=C/c1c(Cl)cccc1Cl)CCCC3 2831457 OEMAMYIIFRYHLE-ZVBGSRNCSA-N 392.311 4.834 30 50 GJEA C[C@@H]1CN(C(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)/C(=N/c2ccc(Cl)cc2)S1 253418799 MISJPDSZSDSRCA-BPSGUBFXSA-N 379.982 4.828 30 50 GJEA CN(C)c1ccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1 2331332 PKJCSGIWHUQQBX-HYARGMPZSA-N 379.533 4.853 30 50 GJEA O=c1c2cc(-c3ccccc3)sc2ncn1/N=C/c1ccc(OC(F)F)cc1 4746811 AEEVFDKUTGRTND-BHGWPJFGSA-N 397.406 4.609 30 50 GJEA O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2/C=[N+](\[O-])c2ccccc2)cc1 5685260 ACHWFOMAXJIBGR-XYGWBWBKSA-N 384.395 4.708 30 50 GJEA CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 19855508 YNQKQKSPLBNSLS-NRFANRHFSA-N 394.515 4.562 30 50 GJEA N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Cl)cc1)CCCCCC2 663179 ZLKIFSNUVOCGRH-UHFFFAOYSA-N 385.920 4.996 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc2ccccc12 19774686 QGSRBQLXJCLTSQ-OAQYLSRUSA-N 375.468 4.617 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]2CC1=O 118916352 YRSVSKDJZCUHAF-LYTAANLTSA-N 396.575 4.695 30 50 GJEA CCC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 1772491732 BWZVEHSYJINNGW-UNQAPQGLSA-N 386.532 4.657 30 50 GJEA N#Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c(F)c1 1154434 KDEVCBJHUSQHGT-UHFFFAOYSA-N 393.805 4.855 30 50 GJEA O=C1ON=C(c2ccccc2)/C1=C/C1=C(OCc2ccc(F)cc2)C=CCC1 220977841 DCTJODYRAJTAGN-ZHZULCJRSA-N 375.399 4.834 30 50 GJEA O=C(OCC(O)=Nc1ccccc1)[C@H](/N=C(/O)c1ccccc1)c1ccccc1 328592451 MOTTVQFDOUIUBU-OAQYLSRUSA-N 388.423 4.564 30 50 GJEA N#C[C@H](C(=O)CCCc1ccc(F)c(F)c1)c1nc(-c2ccncc2)cs1 120717830 JHIOGPWVAVPMHM-OAHLLOKOSA-N 383.423 4.682 30 50 GJEA CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(C(=O)O)cc1 973030 PWGYRZKAAVKBSV-UHFFFAOYSA-N 394.467 4.785 30 50 GJEA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2C)C2=C(CCCC2=O)N1 1187278 NVRAMJGHYDDDBE-JOCHJYFZSA-N 379.500 4.839 30 50 GJEA Clc1ccccc1/C=N/Nc1cc(N2CCCCC2)nc(N2CCCCC2)n1 4602604 BYUJWLAOKMYCRJ-XQNSMLJCSA-N 398.942 4.557 30 50 GJEA CC[C@H](c1ccccn1)N(C)C(=O)c1ccc(-c2cc(C)c(C#N)c(C)n2)cc1 584902951 LILOJQMABOVBDD-HSZRJFAPSA-N 384.483 4.855 30 50 GJEA C=CCc1cc(C(C)(C)c2cc(CC=C)c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O 2029428 FPZMBGUZDLAKNX-UHFFFAOYSA-N 398.415 4.697 30 50 GJEA O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)N=C(Nc1nc3ccccc3o1)N2 5906209 OHLFDIUEZWOLJQ-LJQANCHMSA-N 392.846 4.601 30 50 GJEA Cc1c(F)cccc1N=C(O)[C@H]1CCO[C@@H]1c1cnn(Cc2ccccc2)c1 328602578 CDWFWHMQXXDVAQ-GHTZIAJQSA-N 379.435 4.745 30 50 GJEA C=C(C)CNC(=S)Nc1sc2c(c1C(=O)OCC)CC[C@H](C(C)(C)C)C2 985781 OGDIEMHNSFULNB-ZDUSSCGKSA-N 394.606 4.938 30 50 GJEA N#Cc1nc(-c2cccc3ccccc23)oc1S(=O)(=O)c1ccc(Cl)cc1 238924239 RGZXUBSWIRLCMP-UHFFFAOYSA-N 394.839 4.853 30 50 GJEA CCN(CC#N)C(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(OC)cc1)CC2 225530782 OGULTLJPPIDQPC-VLGSPTGOSA-N 397.478 4.716 30 50 GJEA C[C@H]1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C#N)C1 2734406 KQKNQVWCEGTKNT-JTQLQIEISA-N 375.291 4.759 30 50 GJEA O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccs1)c1ccc(Cl)cc1 5595933 PVLZHQSWBMYUJN-QGZVFWFLSA-N 399.855 4.773 30 50 GJEA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccco2)C2=C(CC(C)(C)CC2=O)N1 19790662 YKRVBNWABMWGMU-JOCHJYFZSA-N 391.467 4.627 30 50 GJEA C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(Cl)cc1 1107340 CDENDHUIAJFZPY-UHFFFAOYSA-N 386.864 4.985 30 50 GJEA CC[C@@H](C)c1ccc(OCCOc2ccc(Cl)cc2/C=N/n2cnnc2)cc1 2878746 DLQFXDYTUCWLFI-IXBOPPFXSA-N 398.894 4.785 30 50 GJEA OC(/C=C/COc1ccccc1)=Nc1ccccc1I 328594998 ICXCLDJICAOWFR-IZZDOVSWSA-N 379.197 4.514 30 50 GJEA CN(Cc1ccccc1)c1oc(COc2ccc(Br)cc2)nc1C#N 934574 YRFXSIJTDPHOBL-UHFFFAOYSA-N 398.260 4.524 30 50 GJEA C[C@@H]1C[C@@H](C)CN(c2oc(COc3ccc(Cl)cc3Cl)nc2C#N)C1 1050041 DCDJALLPZSXOCH-VXGBXAGGSA-N 380.275 4.914 30 50 GJEA CCc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1 6819502 WLLIDISGMFNDNF-AEFFLSMTSA-N 379.887 4.907 30 50 GJEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3ccc(F)cc3)[C@H]1CC2 4577971 LXNDLNJERAGOBV-AHGRHQQFSA-N 378.447 4.651 30 50 GJEA C=CCc1ccccc1OC[C@H](O)CN(Cc1ccccc1)Cc1ccccc1 4819702 PPYXXZMEESPGBS-RUZDIDTESA-N 387.523 4.857 30 50 GJEA COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)c1 5595802 YFIFGLVVSRSFAU-JOCHJYFZSA-N 399.446 4.787 30 50 GJEA N#Cc1c(NC(=O)CSc2nc3ccccc3o2)sc2c1CCCCC2 6244178 MKFCMKXIMJMMSN-UHFFFAOYSA-N 383.498 4.761 30 50 GJEA C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C=C(OC(C)=O)CC[C@@H]4[C@@H]3CC[C@@]21C 96031843 YEYKVQBNDAWJJW-PQZIIDKGSA-N 382.500 4.551 30 50 GJEA CC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(OC2CCCC2)cc1 1126898 JDMZZQTUNHFQEM-QFIPXVFZSA-N 392.524 4.527 30 50 GJEA C/C(=N\N=c1\[nH]c(-c2ccc(Cl)c(Cl)c2)cs1)c1ccc(O)cc1O 43761274 MTHYGFISYFLIJY-ZVBGSRNCSA-N 394.283 4.786 30 50 GJEA CC(=O)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(Cl)cc1 1209371 MHYLMWBICVGCNM-INIZCTEOSA-N 395.764 4.848 30 50 GJEA CC(C)CC1CC(=O)C(=CNc2cccc(OC(F)(F)C(F)F)c2)C(=O)C1 2534730 NHYAPBBXFQVQIP-UHFFFAOYSA-N 387.373 4.813 30 50 GJEA O=C(/C=C/Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Br)cc1 4996156 ASDWLVGJSCWFQM-BQYQJAHWSA-N 381.613 4.819 30 50 GJEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1 5092335 KSQPOJMQQDQAKO-QFIPXVFZSA-N 375.472 4.635 30 50 GJEA C=CCn1c(CN(C)C[C@H]2CC=CCC2)nnc1SCc1cccc(F)c1 14977300 FAJQZQIWRUAINE-KRWDZBQOSA-N 386.540 4.684 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2ccccc2c1 45027550 WGIPWOGYHIYWNS-OAQYLSRUSA-N 375.468 4.617 30 50 GJEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1 4813254 IBBXVTJYZBXGRO-QFIPXVFZSA-N 399.446 4.787 30 50 GJEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1 5106222 VQYRNBAODMFXCD-HSZRJFAPSA-N 376.456 4.612 30 50 GJEA Cc1cccc(C)c1/N=C1/NC(=O)/C(=C\c2c[nH]nc2-c2ccccc2F)S1 221853605 TXRGVQOLXMPJNG-LICLKQGHSA-N 392.459 4.724 30 50 GJEA C=CCC[C@H](CC(C)C)C(=O)NCCN(C(=O)[C@@H](CC=C)CC(C)C)C1CC1 1875295473 ZDLJBAOEUCHMCE-RTWAWAEBSA-N 390.612 4.961 30 50 GJEA C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3cccc(Cl)c3C)c2C)C1=O 1167582 VELBCCKOMAPNSX-WOJGMQOQSA-N 384.888 4.725 30 50 GJEA CC#CC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(C(F)(F)F)c1 12576048 BDCOPPOGTGLBTG-OAQYLSRUSA-N 382.385 4.684 30 50 GJEA C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC(=O)[C@@]12C 257347521 KDKHHTADLRSZAE-VRNDKGBKSA-N 386.532 4.814 30 50 GJEA C=C(C)COc1ccccc1/C=C1\N=C(c2ccccc2Br)OC1=O 997369 HZOZFQVMNWGLAG-BOPFTXTBSA-N 398.256 4.749 30 50 GJEA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccco2)C2=C(CC(C)(C)CC2=O)N1 19790684 PPQXAUSATHRBIQ-OAQYLSRUSA-N 383.488 4.760 30 50 GJEA C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)[C@@H](C)CCc4ccco4)[C@H]3C[C@@H]12 253389813 KZISYGGODUZFQO-QCZHZLPESA-N 385.548 4.847 30 50 GJEA biogenic C[C@H]1C[C@@](O)(C#C[C@@]2(O)C[C@@H](C)S[C@@H]3CCCC[C@@H]32)[C@H]2CCCC[C@H]2S1 253390141 DDBZWBIFAHSQIQ-BUKJFHBCSA-N 394.646 4.620 30 50 GJEA CC(C)c1nc([C@H]2CCCCCN2C(O)=Nc2nc3c(s2)CCCC3)no1 329536436 LVNXOHVKSQPOFC-CQSZACIVSA-N 389.525 4.691 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O 1857741726 IEHDXOQKCITCEQ-ZTEFNDLDSA-N 396.575 4.695 30 50 GJEA C#CCCC1(CCC(=O)N2CCCC[C@@H]2c2nc(-c3ccccn3)cs2)N=N1 2325886905 NGLMLSOFNXUKHD-GOSISDBHSA-N 393.516 4.614 30 50 GJEA C=C(C)c1cccc(C(C)(C)NC(=O)NCCc2ccc(OC)c(OC)c2)c1 869312 RZAAUTXFJGOQGO-UHFFFAOYSA-N 382.504 4.514 30 50 GJEA COC(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)c2c(c1C#N)CCC2 1384165 NGKPMYMUGGODEN-UHFFFAOYSA-N 380.513 4.672 30 50 GJEA N#Cc1ccc(OCc2cccc(-c3nnc(S)n3Cc3ccccc3)c2)cc1 8517799 VVIHCLLWDLAZGH-UHFFFAOYSA-N 398.491 4.733 30 50 GJEA CC(=O)Nc1ccc(NC(=C2C(=O)c3ccccc3C2=O)c2ccccc2)cc1 100744339 NWIHUGGHRMHBMH-UHFFFAOYSA-N 382.419 4.547 30 50 GJEA O=C[C@]1(COc2ccccc2)[C@H]2[C@@H]3[C@H]4[C@H]5[C@H]6[C@H](CC[C@H]6[C@H]41)[C@H]1[C@@H]4CC[C@@H]2[C@@H]4[C@@H]3[C@@H]51 257357713 PMZVZAAKXFGBAF-IZRFWNSKSA-N 386.535 4.547 30 50 GJEA CN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(O)c2)C2=C1CC(C)(C)CC2=O 780213 ZZDMCCHJBWQZMF-UHFFFAOYSA-N 379.500 4.708 30 50 GJEA COc1ccccc1/C=C/C(=O)c1cc(F)ccc1OC(=O)c1ccccc1 4279075 YMGKCNOONZALLL-ACCUITESSA-N 376.383 4.950 30 50 GJEA CCOc1ccc(N/C=C/C(=O)c2ccc(Br)cc2)c([N+](=O)[O-])c1 4981717 QZCAJPOZDMFUBC-MDZDMXLPSA-N 391.221 4.565 30 50 GJEA O=C1CCCC2=C1[C@@H](c1cccnc1)N(C(=O)c1ccccc1)c1ccccc1N2 18136383 BHBYSYDXGUUKIW-XMMPIXPASA-N 395.462 4.902 30 50 GJEA C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ccc(F)cc3)CC2)c1 1159153 LGJPUZVLNNHMEH-UHFFFAOYSA-N 381.495 4.626 30 50 GJEA O=C1SC(SCc2ccccc2Cl)=N/C1=C\c1ccc(C(=O)O)cc1 4914216 NBNKAYHAZYKZRY-DHDCSXOGSA-N 389.885 4.942 30 50 GJEA Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)c1 5490859 CUBQBPDWKHHEHZ-OAQYLSRUSA-N 387.410 4.917 30 50 GJEA C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C=C(OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C 257359070 YEYKVQBNDAWJJW-GSZVYYIFSA-N 382.500 4.551 30 50 GJEA CCOc1cc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)ccc1O 2227022 ZXCUFRZUEJFQHA-LPYMAVHISA-N 396.516 4.892 30 50 GJEA C=CCn1c([C@H](Cc2ccccc2)NC(=O)c2cccs2)nc2ccccc21 12379160 XCAFPRHNQCKSHU-IBGZPJMESA-N 387.508 4.998 30 50 GJEA CC(C)(C)OCc1cc(C/N=C(/O)[C@H]2C[C@@]23CC(C)(C)Oc2ccccc23)no1 328607359 VVRXODNPCUOCNK-JPYJTQIMSA-N 398.503 4.965 30 50 GJEA COc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(OC)ccc3ccccc23)c1 6007337 FTCGSPKGXGNYCH-LPYMAVHISA-N 390.468 4.660 30 50 GJEA CCN(CC)c1ccc(/C=N/n2c(S)nnc2-c2ccccc2Cl)cc1 9111310 MYVDNNTVFIAWKK-FYJGNVAPSA-N 385.924 4.616 30 50 GJEA CNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 21722268 CTCOHFQGKYEJMD-IBGZPJMESA-N 381.501 4.704 30 50 GJEA COc1ccc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 100034438 IVIHYBQGYZRTDT-HXUWFJFHSA-N 398.499 4.554 30 50 GJEA O=C(C[n+]1ccc(/C=C\c2ccccc2)cc1)Nc1ccc(Br)cc1 5734591 BXPCQSKPFZFQNM-SREVYHEPSA-O 394.292 4.546 30 50 GJEA CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 1129707 CUMQTBBCRKWYIO-SZNDQCEHSA-N 397.496 4.654 30 50 GJEA C=CCn1c(SCc2cccc(Br)c2)nc2ccccc2c1=O 1184223 YXMBGXYASOMBQE-UHFFFAOYSA-N 387.302 4.637 30 50 GJEA COc1cc(NC2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c(OC)cc1Cl 9109628 UEMLCZRFDDCBEH-CYBMUJFWSA-N 375.827 4.939 30 50 GJEA C=CC[C@]1(O)[C@@H](C)[C@@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@H]1C 239274874 AUYAXWJFEBJXAN-ZNBCWUEVSA-N 390.354 5.958 30 50 GJEA COc1ccc2cc(C/N=C(/O)[C@H]3CCO[C@@H]3c3cnn(C(C)C)c3)ccc2c1 328616980 CFJXSCISPRKKEC-FCHUYYIVSA-N 393.487 4.860 30 50 GJEA Cc1cccn2c(=O)c(/C=N/Cc3ccco3)c(Nc3ccc(Cl)cc3)nc12 3175285 REUYQVQOFNTMJO-YDZHTSKRSA-N 392.846 4.612 30 50 GJEA C[C@@H]1CC/C(=C\c2cccc3c2OCO3)C(=O)/C1=C/c1cccc2c1OCO2 12413113 FSZSKZPBBDNRLI-JIXCODDNSA-N 376.408 4.610 30 50 GJEA C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C(=O)OCCOC)cc2)c1 1895666 RJOLMOXJNKMTBQ-UHFFFAOYSA-N 396.487 4.580 30 50 GJEA C=CCn1c(SCc2c(F)cccc2Cl)nnc1-c1ccccc1O 2852572 JPLNPYKMFNKLNQ-UHFFFAOYSA-N 375.856 4.922 30 50 GJEA COc1cccc(-c2nn(-c3ccccc3)cc2-c2nc3cc(C#N)ccc3[nH]2)c1 72477980 KQOZHCDBCJLZRB-UHFFFAOYSA-N 391.434 4.963 30 50 GJEA CC(C)(C)OC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1Cl 242463847 DOLJCXZBAVAREN-UHFFFAOYSA-N 388.100 4.640 30 50 GJEA C[C@H](NC(=O)c1cc(C#N)c[nH]1)c1nc(-c2ccc(Cl)cc2Cl)cs1 1875262642 DWZNMQQYGLMSTN-VIFPVBQESA-N 391.283 4.808 30 50 GJEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccc(F)c1)c1ccccc1 15722488 PVAFPWARQMSWJG-OAQYLSRUSA-N 387.410 4.604 30 50 GJEA CCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 848127 JKFMTMASPGVSSX-QFIPXVFZSA-N 395.499 4.539 30 50 GJEA O=C(/C=C/Nc1ccc(I)cc1)c1ccc(Cl)cc1 2893266 KAJOUJRYHQLTSY-MDZDMXLPSA-N 383.616 4.753 30 50 GJEA COc1ccc(/C=C2\Oc3cc(OC(=O)c4cccs4)ccc3C2=O)cc1 16215917 AXAWLPARGKGNDP-WQRHYEAKSA-N 378.405 4.592 30 50 GJEA biogenic C=CCn1cc(-c2c(-c3ccccc3)ncn2CCCc2c(C)n[nH]c2C)cn1 67741695 WGFMXKDSNHSWAR-UHFFFAOYSA-N 386.503 4.572 30 50 GJEA CC(=O)[C@]12CCCC[C@@H]1C[C@@H]1[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@@]12C 1772491932 ZNSPUNVBZGKQFL-YEADLRDXSA-N 386.576 4.897 30 50 GJEA CCCCCCCC(=O)N(CN1C(=O)c2ccccc2C1=O)c1ccccc1 2070156 MNTVELDHFABFDK-UHFFFAOYSA-N 378.472 4.634 30 50 GJEA CC1=C/C(=N\N=C2\N=C(O)[C@H](CC(=O)Nc3ccccc3)S2)CC(C)(C)C1 5102166 GWPPJMWKLYZPKC-PFRBSUFTSA-N 384.505 4.565 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O 1857624593 ACQJQYXDUPWECK-BJHFSJJGSA-N 394.559 4.615 30 50 GJEA biogenic CCOC(=O)/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)c1ccccc1 4839196 UTDGDFNCJPYGAY-RGEXLXHISA-N 391.379 4.684 30 50 GJEA CCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)NC(=S)[C@H]2C#N)cc1 22591749 RYLDUYOQSSLHHW-LPHOPBHVSA-N 382.529 4.663 30 50 GJEA N#Cc1cnc(Cl)c(NC(=O)Cc2csc(-c3ccccc3Cl)n2)c1 170601470 LHZCCJQSGJTGLD-UHFFFAOYSA-N 389.267 4.565 30 50 GJEA C=C[C@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12 250529422 RTHFVUKMXCJYPA-YEONGNJVSA-N 385.531 4.880 30 50 GJEA Cc1ccc(N2CCN(/N=C\c3cccc(OCc4ccccc4)c3)CC2)cc1 5009168 DWQHSCCDJQWMGV-XHPQRKPJSA-N 385.511 4.730 30 50 GJEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3ccccc3F)[C@H]1CC2 5017848 WEWIAKBYPVWNNM-VLLKTOIYSA-N 378.447 4.651 30 50 GJEA CC(C)=C1Oc2c(ccc3c2[C@@H](c2cccc(Br)c2)CC(=O)O3)C1=O 218342336 AACGEOUEKKIVKC-CQSZACIVSA-N 399.240 4.759 30 50 GJEA Cc1c(/C=C2/C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@H]3O)CC2=O)cnn1C 118916359 HGOFOKBAWUKDED-MLPWMPPWSA-N 396.575 4.695 30 50 GJEA C=C(C)CC[C@@H](C)N1CCC(Oc2ccccc2C(=O)N2CCCCC2)CC1 11663126 KBKZUESCUGJQLA-HXUWFJFHSA-N 384.564 4.901 30 50 GJEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(CC)cc2)C1=O 2970293 URLOYVJQYWAYQR-JXAWBTAJSA-N 379.481 4.793 30 50 GJEA COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 19798108 UEUUZNDZEDIXGC-JOCHJYFZSA-N 395.499 4.539 30 50 GJEA C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(C(C)C)cc1 19912214 JAIWOMOJQVUXQD-UHFFFAOYSA-N 395.499 4.503 30 50 GJEA CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccc(C)cc1C 100346599 SDYMOGTYULAKBQ-CLCOLTQESA-N 389.484 4.618 30 50 GJEA C=C1C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O 4216828 UDKABVSQKJNZBH-DWNQPYOZSA-N 396.527 4.741 30 50 GJEA biogenic,in-man O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3ccccc3Cl)o2)c([N+](=O)[O-])c1 4977105 LZAMXSWQXTZAGO-VXLYETTFSA-N 386.751 4.862 30 50 GJEA COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccccc1)C3=O 253398516 CEMUAKXFULLTDL-LZAZYHHXSA-N 398.414 4.752 30 50 GJEA biogenic Cc1c([C@H]2OCC[C@@H]2/C(O)=N/[C@H](C)c2ccc(Cl)c(Cl)c2)cnn1C 328616039 ZRIKQJMETJMXPE-PGQWDYDZSA-N 382.291 4.831 30 50 GJEA C[C@@H](NC(=O)c1ccccc1F)c1nc2ccccc2n1Cc1ccc(C#N)cc1 636342 GURIGJRLWDXVRO-MRXNPFEDSA-N 398.441 4.586 30 50 GJEA C=CCN(Cc1cccnc1)C(=O)c1ccc(CSc2ccccn2)cc1 65424386 PFVMGTAIXRLELQ-UHFFFAOYSA-N 375.497 4.597 30 50 GJEA CCCCCCCCCCCCCCCON1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1 100697799 VXJMRTBXUCTOBF-XRXFAXGQSA-N 391.552 4.948 30 50 GJEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 13285553 ONXAXYDOBWSOKC-KRWDZBQOSA-N 394.298 4.915 30 50 GJEA N#Cc1cc2c(nc1N1CCC[C@H](c3nc(C(F)(F)F)cs3)C1)CSC2 1875305227 NFHJORWBFPSHSZ-JTQLQIEISA-N 396.463 4.559 30 50 GJEA O=C(/C=C/c1ccccc1)c1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2[nH]c1=O 13306236 KWOYWPHTHPVIAL-SDNWHVSQSA-N 396.402 4.999 30 50 GJEA Cc1cccc([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1 100003757 SJYAJDVXGFDWFU-FQEVSTJZSA-N 382.500 4.854 30 50 GJEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(N(CC)CC)cc2)C[C@H]1c1cccs1 225509726 SSNPGHCRNIYLNL-UGKGYDQZSA-N 397.540 4.914 30 50 GJEA N#Cc1c(-c2c(F)cccc2Cl)noc1/C=C/Nc1ccc(C(=O)O)cc1 2581971 RDSJFPBXMPCONF-CMDGGOBGSA-N 383.766 4.787 30 50 GJEA O=C1CCCC2=C1[C@@H](c1ccccn1)Nc1ccc(C(=O)c3ccccc3)cc1N2 5106925 QZHYHFOAWSIQHI-XMMPIXPASA-N 395.462 4.898 30 50 GJEA COc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(Cl)cccc2Cl)c1 5932601 LOZWCLRHQKNHDA-DJKKODMXSA-N 379.272 4.805 30 50 GJEA N#Cc1cccc(CN2CCC[C@@H]2c2ccc(C(=O)NC3CCCC3)s2)c1 20386574 QLKZAHFAAHOXRY-LJQANCHMSA-N 379.529 4.629 30 50 GJEA CCn1cc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cn1 252430714 GRGPFDIQHWNPSQ-NCDQAWDCSA-N 390.531 4.940 30 50 GJEA C[C@@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC(=O)[C@]12C 257347519 KDKHHTADLRSZAE-MFZNQEMHSA-N 386.532 4.814 30 50 GJEA Cc1ccc(-c2nc(N/N=C/c3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc1 4989783 AJPGJZXSNCLFMR-OEAKJJBVSA-N 383.411 4.959 30 50 GJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(Cl)c1 12385060 ABOQERGRBXORKG-OPURJYLOSA-N 396.874 4.571 30 50 GJEA N#Cc1cc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)ccc1Cl 2325822631 FOVKYGXASVLXNT-UHFFFAOYSA-N 375.255 4.549 30 50 GJEA CCCNC(=O)c1ccsc1/N=C/c1cc(Br)ccc1OCC 6399692 LSMFGZDMYCARKJ-RGVLZGJSSA-N 395.322 4.800 30 50 GJEA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC(=O)[C@@]12C 257359227 ZBOSYSDRXVXLAH-CNQCVTBPSA-N 386.532 4.526 30 50 GJEA COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccco2)cc1OC 4279022 XQSXNUNOXWVWFG-VMPITWQZSA-N 396.370 4.551 30 50 GJEA Cc1c(/C=C2/C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](O)CC[C@H]43)CC2=O)cnn1C 1857525359 HGOFOKBAWUKDED-CRDMUJFKSA-N 396.575 4.695 30 50 GJEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2sccc2C)C2=C(CCCC2=O)N1 5907162 DYJMNVZJWANZGP-FQEVSTJZSA-N 396.487 4.802 30 50 GJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)[C@H]2c1ccco1 5100858 DNFGPDHQUBMWGK-NRFANRHFSA-N 376.456 4.833 30 50 GJEA CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2C)C2=C(CCCC2=O)N1 1187279 NVRAMJGHYDDDBE-QFIPXVFZSA-N 379.500 4.839 30 50 GJEA Cc1c(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]23C)cnn1C 13139130 YXWCFPYLJKIHKI-GZGZGBFUSA-N 390.531 4.765 30 50 GJEA biogenic C=CC[C@@]1(C(=O)Nc2cccc([C@H](C)OC)c2)CCCN1C(=O)OC(C)(C)C 170611163 SKLFRUICECWAGD-AOMKIAJQSA-N 388.508 4.678 30 50 GJEA COC(=O)c1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc1 870008 HPYIJWXDULEUBS-QHCPKHFHSA-N 384.435 4.695 30 50 GJEA C=CCc1ccc(OCCOc2c(Cl)cc(C=O)cc2OCC)c(OC)c1 2875582 DBDLJRRXZDMPQV-UHFFFAOYSA-N 390.863 4.746 30 50 GJEA C(=N/n1cnnc1)\c1cccc(OCCOc2ccc(C3CCCCC3)cc2)c1 2970857 XWGLXHWGQPJYSQ-WGOQTCKBSA-N 390.487 4.666 30 50 GJEA COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC 4547063 NADUQCROZYTGPH-JYFOCSDGSA-N 380.440 4.551 30 50 GJEA biogenic CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1 19772446 FAYAZYOTHWAQFX-RBZFPXEDSA-N 385.529 4.718 30 50 GJEA CC1(C)OB([C@]23CCN(Cc4ccc5ccc(Cl)cc5n4)C[C@@H]2C3)OC1(C)C 1776003038 RNWORKAIOCJCRF-AOMKIAJQSA-N 398.743 4.946 30 50 GJEA O=C(Oc1ccc(F)cc1C(=O)/C=C/c1cccs1)c1ccc([N+](=O)[O-])cc1 4279020 AADYREWUQDEYPU-CMDGGOBGSA-N 397.383 4.911 30 50 GJEA C/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S1)C(C)(C)C 5101608 ZUHFQICKOBFATG-WVISFHDSSA-N 380.901 4.519 30 50 GJEA COc1ccccc1/C=C/C=N/N1CCN(Cc2cccc3ccccc23)CC1 19772958 YDFGHELXEJKWAC-QTVPBASASA-N 385.511 4.665 30 50 GJEA CCn1ccc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n1 147167420 CWICEVOQFOQFIA-FYBSCVPCSA-N 396.575 4.869 30 50 GJEA CCN(CC)C(=O)O[C@H]1C=CC(=O)[C@](C)(c2ccc(-c3ccccc3)cc2)O1 71769396 OGXAIHHSEWGHHJ-GGAORHGYSA-N 379.456 4.529 30 50 GJEA CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)C(=NN(c1ccccc1)c1ccccc1)C2 252320585 BXNLRHOZNIDDLX-HTAPYJJXSA-N 398.528 4.895 30 50 GJEA Cc1ccc(S(=O)(=O)O[C@@H]2CC3c4ccccc4C2c2ccccc23)cc1 3127998 SFDMJXPUDHKTQH-OOMBGRCJSA-N 376.477 4.750 30 50 GJEA CCCCOc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)CCC2 4062162 RAKONZOLZIGKBA-QFIPXVFZSA-N 397.515 4.785 30 50 GJEA Clc1ccc(CN2CCN(/N=C/c3ccc(Cl)c(Cl)c3)CC2)cc1 19879380 VMQKJLKNLNYERK-WSDLNYQXSA-N 382.722 4.799 30 50 GJEA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3cnn(C)c3C)C[C@H]12 245239122 FNMQPGMXOHYDGL-OOHNZGSOSA-N 390.527 4.856 30 50 GJEA Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1cccc(Br)c1 2348112 SPPPJEXGXLUVSZ-GIJQJNRQSA-N 393.697 4.532 30 50 GJEA CCn1nccc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O 245241307 ZZCLFVCHZVPTRZ-WRXKTGCSSA-N 396.575 4.869 30 50 GJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(F)c1 2066366 RHXPKXNAUPNPPO-HXUWFJFHSA-N 385.479 4.773 30 50 GJEA C=CCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Cl)cc3)nc21 20604639 SMTSTYAFWSMCGE-UHFFFAOYSA-N 379.819 4.898 30 50 GJEA CCc1cc(C#N)c(NC(=O)Cc2c[nH]c3cc(Br)ccc23)s1 151356140 HYTQCEMAQUMPGQ-UHFFFAOYSA-N 388.290 4.607 30 50 GJEA N#C[C@@H](NC(=O)c1cc2ccc(Cl)cc2[nH]1)c1ccc(C(F)(F)F)cc1 2325901752 WIMYQUXWMWZXEC-MRXNPFEDSA-N 377.753 4.835 30 50 GJEA CC(=O)[C@H](C(=O)Nc1ccc(F)cc1)[C@H](c1cccc2ccccc12)C(C#N)C#N 1187579 ZZCZBMVHONJCBA-GOTSBHOMSA-N 399.425 4.570 30 50 GJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1 13285552 SOOUXRWBMLGTFX-LJQANCHMSA-N 387.907 4.897 30 50 GJEA C=C1C[C@@H](O)[C@H](/C=C/[C@H](O)C(C)(C)CCCC)[C@H]1C/C=C\CCCC(=O)O 27640095 WMLGLMGSFIXSGO-NIMHKSIDSA-N 378.553 4.874 30 50 GJEA in-vitro O=C(C[n+]1ccc(/C=C/c2ccccc2)cc1)c1ccc(Br)cc1 3130711 OMKMQSNZCLEYDF-VOTSOKGWSA-N 379.277 4.790 30 50 GJEA C/C=C1\C[N@@+]2(C)CC[C@@]34C(=C(/C=N/Nc5ccccc5)[C@H]1C[C@@H]32)Nc1ccccc14 1772493119 KZDYDLFVHMLGCE-MHMZRZPCSA-N 397.546 4.901 30 50 GJEA Cc1cccc(NC(=S)N/N=C/c2cccc(OCc3ccccc3)c2)c1 671775 FKLUFXXNVBLELW-HZHRSRAPSA-N 375.497 4.895 30 50 GJEA C=CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(C)cc2)SC1=S 1183575 QDYAOVJXUXGKFW-CPNJWEJPSA-N 381.522 4.961 30 50 GJEA O=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)c1 5763066 RBWAGTXAVBJGMX-QGMBQPNBSA-N 394.243 4.705 30 50 GJEA C=CCN1C(=O)/C(=C/c2ccc(OCCC(C)C)c(OC)c2)SC1=S 16115601 WVHOOWWVGKMXIM-ATVHPVEESA-N 377.531 4.507 30 50 GJEA COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1 4547096 YEGAUAHKRMGQDR-KLCVKJMQSA-N 394.467 4.941 30 50 GJEA Cn1cc(Cl)c(C(=O)/C=C/c2ccc(COc3ccc4c(c3)CCC4)o2)n1 6827991 NOOIOZGTGYNQES-MDZDMXLPSA-N 382.847 4.630 30 50 GJEA C=C[C@H](C)NC(=S)NNC(=S)N[C@H](C)CCCCCCCCCCC 100731873 NFSOZSPQTXNEJG-DLBZAZTESA-N 386.675 4.714 30 50 GJEA C#CCCC1(CCC(=O)N2CCC[C@@H](c3nc4ccccc4n3C(C)C)C2)N=N1 2325886100 OXMVGAKGYHFAJU-GOSISDBHSA-N 391.519 4.679 30 50 GJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(SC)cc1 18058386 DRLDLYOHRSOLIR-FQEVSTJZSA-N 399.556 4.966 30 50 GJEA O=C(Nc1ccccc1C#Cc1ccccc1NC(=O)c1ccco1)c1ccco1 1445627 LQAXZKDBVRYFIF-UHFFFAOYSA-N 396.402 4.777 30 50 GJEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(CC)cc1 2055078 MZTMLYPTVLKIBC-JOCHJYFZSA-N 381.516 4.950 30 50 GJEA C=CCN1C(=O)/C(=C\c2cccc(OCc3ccccc3C)c2)SC1=S 2856649 KEBKPWHXCAJBEG-CPNJWEJPSA-N 381.522 4.961 30 50 GJEA C=C[C@H](C)NC(=S)NNC(=S)N[C@@H](C)CCCCCCCCCCC 100731874 NFSOZSPQTXNEJG-IRXDYDNUSA-N 386.675 4.714 30 50 GJEA Cc1nc(COc2cccc(/C(O)=N/[C@@H]3CC[C@H](N4CCCCC4)C3)c2)cs1 328589994 SQYWQLRCLMDDRL-QUCCMNQESA-N 399.560 4.742 30 50 GJEA CCc1nc2ccccc2c(C(=O)N2CCC[C@H](C/N=C(/O)C(C)C)C2)c1C 328590127 ITIBGCBKWUYUMY-QGZVFWFLSA-N 381.520 4.570 30 50 GJEA CCn1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)n1 1857525411 CWICEVOQFOQFIA-KJELOTQYSA-N 396.575 4.869 30 50 GJEA O[C@@](c1ccc2ncccc2c1)(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F 2323078 RBIQKVOJNSGRLQ-INIZCTEOSA-N 393.233 4.729 30 50 GJEA O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 3062896 HWDZJWANFOLZJF-UHFFFAOYSA-N 378.451 4.755 30 50 GJEA C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2c3c(cccc13)CC2 4314595 FLDKFOKGYYDZQK-MTJSOVHGSA-N 376.372 4.591 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2O)CC1=O 118916353 YRSVSKDJZCUHAF-MLPWMPPWSA-N 396.575 4.695 30 50 GJEA CCCCCOc1ccccc1/C=C1/C(=O)ON=C1c1cccc([N+](=O)[O-])c1 252494618 OABAZMGTSGKRDW-NBVRZTHBSA-N 380.400 4.508 30 50 GJEA O=C[C@]1(COc2ccccc2)[C@@H]2[C@@H]3[C@H]4[C@H]5[C@H]6[C@H](CC[C@H]6[C@H]41)[C@H]1[C@@H]4CC[C@@H]2[C@@H]4[C@@H]3[C@@H]51 257357715 PMZVZAAKXFGBAF-XAXQRAIGSA-N 386.535 4.547 30 50 GJEA COc1cccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1 19536386 KOWOYQZBGWLJKI-QFIPXVFZSA-N 395.499 4.539 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc2ccccc12 97062809 RXRCFSXZRZYGQY-JOCHJYFZSA-N 395.458 4.971 30 50 GJEA C=C(C)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCC3 1143017 NGILAKSRKCAQQO-UHFFFAOYSA-N 382.554 4.858 30 50 GJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(F)c1 2066365 RHXPKXNAUPNPPO-FQEVSTJZSA-N 385.479 4.773 30 50 GJEA Cc1ccccc1[C@@](C#N)(CCCNC[C@@H]1COc2ccccc2O1)C(C)C 5885622 PGNORGQTVBRAQN-HYBUGGRVSA-N 378.516 4.622 30 50 GJEA CC1(C)OB(c2cccc(-c3nc4ccccc4n3-c3ccccc3)c2)OC1(C)C 169748390 IFFQSTWSRPRHBQ-UHFFFAOYSA-N 396.299 4.992 30 50 GJEA in-vitro C#CCCC1(CCC(=O)N2CCCC[C@H]2c2ncc(-c3cccc(F)c3)[nH]2)N=N1 2325886094 NMBLUUHQBQLHDK-IBGZPJMESA-N 393.466 4.625 30 50 GJEA COc1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc1OC 709335 WFOVOHDIXRQVSY-XMMPIXPASA-N 386.451 4.925 30 50 GJEA Cc1nc(SCC(=O)c2ccc(Br)cc2)c(C#N)c(C)c1C 727812 HUTNXPNRHCEXAK-UHFFFAOYSA-N 375.291 4.616 30 50 GJEA Cc1ccc(OC/C(=N/OC(=O)NC2CCCCC2)C(C)(C)C)c([N+](=O)[O-])c1 1392439 VBZYRGIQMRBQKA-PYCFMQQDSA-N 391.468 4.743 30 50 GJEA CCCCCCCOCc1cc(C(=O)CC)ccc1OC[C@H](O)CNC(C)C 95903304 RBGLYEUZGBWVBB-OAQYLSRUSA-N 393.568 4.504 30 50 GJEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(CC)cc2)C[C@@H]1c1ccccc1OC 253427495 MRCWFNMFHKHUQG-OFNKIYASSA-N 378.468 4.577 30 50 GJEA COc1ccc(/C(C)=N/Nc2nc(-c3cc(OC)ccc3OC)cs2)cc1 43761305 LYBRYXJISPZCMJ-LPYMAVHISA-N 383.473 4.672 30 50 GJEA N#Cc1c(F)ccc(CNc2nnc(-c3cccc(OC(F)F)c3)o2)c1Cl 253416008 KFEYTVCGBUKIGC-UHFFFAOYSA-N 394.740 4.614 30 50 GJEA Cc1c(C(=O)N/C=N/OCc2ccccc2F)sc(C#N)c1-c1ccccc1 5378248 UPMIEWVXRHDSMH-UHFFFAOYSA-N 393.443 4.624 30 50 GJEA O=C1CCCC2=C1[C@H](c1cccnc1)Nc1ccc(C(=O)c3ccccc3)cc1N2 864946 FNALTXYLEFCPQV-DEOSSOPVSA-N 395.462 4.898 30 50 GJEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2c(OC)ccc3ccccc23)cc1 1473605 QYQAKNHNPNIZKW-LPYMAVHISA-N 390.468 4.660 30 50 GJEA CCOC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)c1ccccc1 4764674 STHDWXNFQXMXMZ-RGEXLXHISA-N 391.379 4.684 30 50 GJEA FC(F)(F)c1ccccc1/C=N/N1CCN(Cc2ccccc2Cl)CC1 12561006 RKVOPXLPFFUWDS-ZMOGYAJESA-N 381.829 4.511 30 50 GJEA COc1ccc2cc([C@@H](C#N)OC(=O)OC[C@H]3O[C@H]3c3ccccc3)ccc2c1 62232912 HDHFVICVWRKCHQ-VSKRKVRLSA-N 389.407 4.706 30 50 GJEA in-vitro CC(=O)[C@@H](C(=O)Nc1ccc(F)cc1)[C@@H](c1ccc2ccccc2c1)C(C#N)C#N 1187584 VEFMLNOKHUKMLJ-PKTZIBPZSA-N 399.425 4.570 30 50 GJEA CCOc1ccc(CC2=C(C(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1 1226293 QMMMSUQIBLSNLZ-UHFFFAOYSA-N 396.442 4.887 30 50 GJEA Cn1nc(C(F)F)c2cc(C(=O)[C@H](C#N)c3nc4ccccc4s3)sc21 483446695 YFNXJYRPWPPSTO-VIFPVBQESA-N 388.424 4.672 30 50 GJEA O=C1C[C@@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1 6819491 ATHZXWFSPZNSGM-BBRMVZONSA-N 386.278 4.998 30 50 GJEA C[C@@H]1C[C@@H]1c1nc(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1 1775975000 AUGCUSCSUQZTRD-NQIIRXRSSA-N 398.510 4.581 30 50 GJEA FC(F)(F)c1ccccc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1 19826056 GHTFIZNFTPPURX-ZMOGYAJESA-N 381.829 4.511 30 50 GJEA C=CCNc1nc2c(s1)c(=O)[nH]c1c2sc2nc(C(F)F)cc(C)c21 20607470 VVAIDWJEOQTBNB-UHFFFAOYSA-N 378.429 4.591 30 50 GJEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@@H](c3ccccc3F)[C@H]1CC2 5017850 WEWIAKBYPVWNNM-IJUJZJJVSA-N 378.447 4.651 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)CC1=O 118916351 YRSVSKDJZCUHAF-FHVOJRSXSA-N 396.575 4.695 30 50 GJEA CC(C)c1nc(C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3)c2)cs1 328605595 OCLXDBCIHPJYNA-RBUKOAKNSA-N 396.516 4.687 30 50 GJEA O=C(C[n+]1cc(Br)cc2ccccc21)c1cccc2ccccc12 3130020 YYNAIFFVZYEQGW-UHFFFAOYSA-N 377.261 4.926 30 50 GJEA C/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2ccccc2F)S1)C1CCCCC1 5101279 GYLGTWRSLHUBBU-PDYUXYPTSA-N 390.484 4.538 30 50 GJEA C=CCCC(=O)NC[C@@H]1Cc2cc(C)cc(-c3nc4ccccc4s3)c2O1 11910881 VIPKBEYJVAOTCG-INIZCTEOSA-N 378.497 4.658 30 50 GJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)cc1 2990557 UKMMQQFWOBARKN-OAQYLSRUSA-N 381.516 4.942 30 50 GJEA C=CCC(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 11879914 UNKYIVWXDVESTB-LJQANCHMSA-N 387.483 4.588 30 50 GJEA N#Cc1cccc(-c2c(-c3ccccc3)ncn2Cc2cnc3ccccn23)c1 65509291 SCWWCJSXLFGKGE-UHFFFAOYSA-N 375.435 4.785 30 50 GJEA CCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 4914078 IBVAVDLBBWNPKN-WBVHZDCISA-N 381.497 4.541 30 50 GJEA C[N@@+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CC[C@H](c2ccccc2)C1 239415465 UNBTXRCODKXEEN-MUAVYFROSA-N 394.538 4.931 30 50 GJEA C=C[C@H]1C[N@@+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12 242649057 RTHFVUKMXCJYPA-IEOHQWBCSA-N 385.531 4.880 30 50 GJEA in-vitro COc1ccc2c(c1)/C(=N/OC(=O)c1cc(SC)ccc1Cl)CCC2 22239157 PUQWBCBVPAPFOD-DYTRJAOYSA-N 375.877 4.968 30 50 GJEA CC(C)(C)C(=O)[C@@H]1[C@H](c2ccccc2F)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12 35895371 NWFHFVVSRPURLP-FDFHNCONSA-N 399.469 4.968 30 50 GJEA C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C=C(OC(C)=O)CC[C@H]4[C@@H]3CC[C@@]21C 71770780 YEYKVQBNDAWJJW-ISGSKPSGSA-N 382.500 4.551 30 50 GJEA COc1cccc(C/N=C(/O)c2c(F)cc(C(F)(F)F)cc2F)c1OC 328593482 AQZSVQDZLGCWFC-UHFFFAOYSA-N 375.293 4.506 30 50 GJEA C[C@@H]1Cc2sc(NC(=O)C[C@@H](n3cccn3)C(F)(F)F)c(C#N)c2[C@@H](C)C1 888100891 TXKBRABFAIEEIR-COPLHBTASA-N 396.438 4.634 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(C)sc1SC 4755781 XJOIGWOBBSROPA-MRXNPFEDSA-N 391.558 4.555 30 50 GJEA COc1ccc2cc([C@H](C#N)OC(=O)OC[C@H]3O[C@H]3c3ccccc3)ccc2c1 62232915 HDHFVICVWRKCHQ-BDTNDASRSA-N 389.407 4.706 30 50 GJEA in-vitro Cc1nn(C)cc1/C=C1\C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]2(C)C1=O 110985300 BCCCZZPVWYISIP-XRYZUTTDSA-N 376.500 4.553 30 50 GJEA C=CCOc1cccc([C@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)c1 2087093 FBVKONCJWJJTOS-IBGZPJMESA-N 392.484 4.719 30 50 GJEA O=[N+]([O-])c1cc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)ccc1Cl 5763067 XSZJFMUGNLHYOU-QGMBQPNBSA-N 394.243 4.705 30 50 GJEA CN(Cc1nc2ccccc2s1)c1c(C#N)cnc2ccc(OC(F)F)cc12 170627102 KLQIJOKOQPHIAI-UHFFFAOYSA-N 396.422 4.954 30 50 GJEA CCCCOc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)CCC2 4062164 RAKONZOLZIGKBA-JOCHJYFZSA-N 397.515 4.785 30 50 GJEA C[C@H](c1cccc(C#N)c1)N1CCN(Cc2cnc(-c3ccccc3)s2)CC1 2325734588 IWQQALVAURFMIA-GOSISDBHSA-N 388.540 4.561 30 50 GJEA CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C#N)cc1 5175499 SQHXZZGWAVGZNX-HSZRJFAPSA-N 385.467 4.721 30 50 GJEA C=CCc1ccc(OCCOCCOc2cccc3ccc(C)nc23)c(OC)c1 17440359 BBRBGFKERWBPAT-UHFFFAOYSA-N 393.483 4.755 30 50 GJEA CCCC(=O)C1=C(Nc2cccc3ccccc23)CC(C)(C)[C@H](C(=O)OC)C1=O 100319371 OQKVAAZGDGXGGQ-NRFANRHFSA-N 393.483 4.663 30 50 GJEA CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)/C(=N/N(c1ccccc1)c1ccccc1)C2 100447464 BXNLRHOZNIDDLX-OCFZPBJOSA-N 398.528 4.895 30 50 GJEA C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C 257347345 FPQBODBPYVBNMU-XQILZZEWSA-N 398.543 4.816 30 50 GJEA Cc1ccc(C)c(-n2cnc3cc(C(=O)Nc4ccc(CC#N)cc4)ccc32)c1 1350785503 BVLDAWHIXRILGH-UHFFFAOYSA-N 380.451 4.961 30 50 GJEA Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1 4231422 FCAUVWIEGDUULP-HZHRSRAPSA-N 389.480 4.535 30 50 GJEA COc1cc([C@@H](C#N)N2N=C(c3ccccc3)C[C@H]2c2ccccc2)ccc1O 1163941 LDPSJDUBOPDQBV-FCHUYYIVSA-N 383.451 4.817 30 50 GJEA C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccccc1 2849565 YJMHNQAQEXHEOI-UHFFFAOYSA-N 392.528 4.985 30 50 GJEA Cc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Cl)cc1C 3372216 NFPJADBISJUZRP-UHFFFAOYSA-N 378.863 4.986 30 50 GJEA CCCCCCCCCCCCNC(=O)c1c(O)n(C)c2ccccc2c1=O 136064674 KNYJSQRYCNHZEB-UHFFFAOYSA-N 386.536 4.895 30 50 GJEA C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccco1)c1ccnc2ccccc12 239025396 BNCYCRLSBXRGLJ-ISFWSWAHSA-N 388.467 4.622 30 50 GJEA C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCC[C@H]4c4cccnc4)[C@H]3C[C@@H]12 252693186 BQQBCCCZBJNJIU-ZNMAMXLYSA-N 394.559 4.923 30 50 GJEA biogenic C=C(C)Cn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccccc1 643974 YBCVVXAWDGPCCK-UHFFFAOYSA-N 379.485 4.505 30 50 GJEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2Cl)cc1 2321085 GOZRNYXAUHLSAG-DJKKODMXSA-N 379.272 4.805 30 50 GJEA CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1 19772444 FAYAZYOTHWAQFX-XCLFUZPHSA-N 385.529 4.718 30 50 GJEA COc1cccc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1 100007471 DYMPFKAJGNBRJR-HXUWFJFHSA-N 398.499 4.554 30 50 GJEA Fc1ccc(NC(=S)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1 2597725 ZRSUDFVXPVFPDZ-OEAKJJBVSA-N 379.460 4.725 30 50 GJEA C/N=C(\c1ccc(C)cc1)n1c(=S)nc(-c2ccc(C)cc2)n(C)c1=S 13685801 RELYFPCUSSMMOR-HEHNFIMWSA-N 380.542 4.889 30 50 GJEA COC(=O)c1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc1 870009 HPYIJWXDULEUBS-HSZRJFAPSA-N 384.435 4.695 30 50 GJEA C=CCOc1ccc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)cc1OC 3002038 VSOSJHXQHOZWOG-UYRXBGFRSA-N 397.521 4.974 30 50 GJEA CC[S@](=O)CCSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N 4977966 UZKGXQZCOPBNTO-XMMPIXPASA-N 390.477 4.561 30 50 GJEA C#CC[C@@H](CC(=O)N[C@H](Cc1ccccc1)Cc1cccnc1)c1ccccc1 1875334343 KMARNBZOPMCDMD-LOSJGSFVSA-N 382.507 4.549 30 50 GJEA Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@@H]3c1ccc2c(c1)OCO2 1087935 YYRQJYNTPYLXQK-JOCHJYFZSA-N 384.435 4.836 30 50 GJEA CCc1ccccc1N/C(S)=N\C(=N)Nc1nc(C)c2cc(C)ccc2n1 15986286 NIRXLGOFVKTBMV-UHFFFAOYSA-N 378.505 4.554 30 50 GJEA CCOC(=O)CSc1nc(-c2ccc(C)cc2)cc(C(F)(F)F)c1C#N 1132241 OVPRREXGPQFFPI-UHFFFAOYSA-N 380.391 4.603 30 50 GJEA CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N1 19285971 KINQJKHMTKUAFW-GOSISDBHSA-N 394.298 4.913 30 50 GJEA C=CCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 230402769 UAOCBDJIBBTOBI-OAQYLSRUSA-N 379.456 4.725 30 50 GJEA C=C(C)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1 633543 MPAIEFHMMAIXAG-UHFFFAOYSA-N 387.302 4.816 30 50 GJEA CC(=O)ON1[C@@H](c2ccc(Br)cc2)N=C(c2ccccc2)C1(C)C 863132 AMYRXUIBNXIGPI-SFHVURJKSA-N 387.277 4.509 30 50 GJEA COc1ccc(C(=O)/C=C/c2ccccc2OC)c(OC(=O)c2cccs2)c1 4279064 PBPVTGGSYXRLPB-FMIVXFBMSA-N 394.448 4.881 30 50 GJEA C=C/C=N/N=C1/c2ccccc2C(=O)[C@H]1C(=O)C(c1ccccc1)c1ccccc1 102320297 DZDKTKPIBKYPSR-IECCNTTMSA-N 392.458 4.861 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118915883 IEHDXOQKCITCEQ-XMYOUYMLSA-N 396.575 4.695 30 50 GJEA Cc1c(/C=C2/C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C 118916440 WKIGFFFJAUQISK-OGSBAEABSA-N 394.559 4.615 30 50 GJEA biogenic CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1nnc2ccccc21 4136218 FUPRSTGYQHQTDX-UHFFFAOYSA-N 380.455 4.744 30 50 GJEA C=CCOc1c(Cl)cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc1OC 5052585 PPDOIAATDQFXKS-BOPFTXTBSA-N 383.831 4.566 30 50 GJEA CCn1ccc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)n1 245239103 FIYXFGTYJVDMTO-PUZKAIHESA-N 394.559 4.789 30 50 GJEA Cc1nc(N/N=C/c2ccccc2OC(F)F)c2c3c(sc2n1)CCCC3 5444705 MYJZBIYFIKDKHK-LSHDLFTRSA-N 388.443 4.926 30 50 GJEA CC(=O)Nc1ccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)cc1 1014919 OFEUWPDRWZJPJH-UHFFFAOYSA-N 384.435 4.515 30 50 GJEA CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccc2C)C2=C(CCCC2=O)N1 1175300 CIFGOGIPNFAWNY-JOCHJYFZSA-N 390.458 4.741 30 50 GJEA O=C(Nc1cccc(Cl)c1)OCC#CCOC(=O)Nc1cccc(Cl)c1 1600634 PXWJNTIDFAQYNZ-UHFFFAOYSA-N 393.226 4.794 30 50 GJEA Cc1ccc(Oc2ccccc2-c2csc(N=C3NCCCN3)n2)c(C)c1 3938976 TYBHXIFFPVFXQW-UHFFFAOYSA-N 378.501 4.790 30 50 GJEA investigational Cc1ccc(CN2CCN(/N=C/c3c(Cl)cccc3Cl)CC2)c(C)c1 27527933 NLOSVLISBXRNHP-YDZHTSKRSA-N 376.331 4.762 30 50 GJEA C#CCOc1ccc([C@H](Nc2ccccn2)c2ccc3cccnc3c2O)cc1 2868375 FXRUXYLJAOAXNW-QFIPXVFZSA-N 381.435 4.549 30 50 GJEA C=CCn1ncc(-c2c(-c3ccccc3)ncn2CCc2nc(C)cs2)c1C 65387178 AYSLGMXDUFVISM-UHFFFAOYSA-N 389.528 4.916 30 50 GJEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(CC)cc1 4536306 HMOKBDBWSBTBET-NRFANRHFSA-N 399.556 4.513 30 50 GJEA CCn1nccc1/C=C1\C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118921959 FCJZEZIAZQLHTC-YJVGPMGZSA-N 394.559 4.789 30 50 GJEA Cc1ccc([C@H](CCCC#N)N[C@H]2CCN(C(=O)CCc3ccccc3)C2)cc1 225566506 XABYANDXPZVOIM-ZEQRLZLVSA-N 389.543 4.553 30 50 GJEA CC1(C)CN(C(=O)c2cccc(N=C(O)[C@@H]3Cc4ccccc4O3)c2)[C@H]1C1CC1 329628402 UQFVQALUHIOACW-SFTDATJTSA-N 390.483 4.539 30 50 GJEA C=CCOc1ccc(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc1 2980213 PAILXZYHSSMQIR-UYRXBGFRSA-N 397.521 4.661 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccsc1 4624609 PHTBMPLNBCTDOB-LIRRHRJNSA-N 399.537 4.734 30 50 GJEA Sc1nnc(-c2ccc(Cl)cc2)n1N=Cc1ccccc1Br 252429409 LKUUTNICTZRJDL-UHFFFAOYSA-N 393.697 4.532 30 50 GJEA C=CCOc1cccc([C@@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)c1 2087092 FBVKONCJWJJTOS-LJQANCHMSA-N 392.484 4.719 30 50 GJEA COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C/C(C)=O)[C@@H]1c1ccccc1F 5008687 CIPREOLHTBZXJC-BUSFYLHUSA-N 378.447 4.651 30 50 GJEA CCn1c2ccccc2c2cc(/C=N/N3CCN(c4ccccc4)CC3)ccc21 2702911 RQUXWQDDTRBODY-LGUFXXKBSA-N 382.511 4.971 30 50 GJEA C=C[C@@H](C)NC(=S)NNC(=S)N[C@@H](C)CCCCCCCCCCC 100731871 NFSOZSPQTXNEJG-SJORKVTESA-N 386.675 4.714 30 50 GJEA C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2c(C)cccc2C)on1 12025568 DXXSLTBKBWAGGB-UHFFFAOYSA-N 380.488 4.997 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Oc2ccccc2)c1 19772515 SDEUISWINUKZNY-QFIPXVFZSA-N 389.451 4.620 30 50 GJEA CCCCCCCCCCCCCCCON1C(=O)[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O 100697796 VXJMRTBXUCTOBF-NCYKPQTJSA-N 391.552 4.948 30 50 GJEA C=CCOc1ccc([C@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)cc1 2906345 QGRYJFHBHVLKQL-IBGZPJMESA-N 392.484 4.719 30 50 GJEA COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)c1 100416352 WSVINTMFUUQPSY-FQEVSTJZSA-N 385.463 4.633 30 50 GJEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1cc(COc2ccc3c(c2)CCCC3)on1 209422378 BOMVSCMWDQUCTB-PXNSSMCTSA-N 392.499 4.868 30 50 GJEA C=CCn1c(SCc2c(C)noc2C)nc2scc(-c3ccco3)c2c1=O 1099192 BBZBZXNDKZVQGN-UHFFFAOYSA-N 399.497 4.801 30 50 GJEA CCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 4914092 IBVAVDLBBWNPKN-RDJZCZTQSA-N 381.497 4.541 30 50 GJEA COc1cc(C(=O)/C=C/Nc2ccccc2C(F)(F)F)cc(OC)c1OC 1154399 FMZICAWKOWNSTD-CMDGGOBGSA-N 381.350 4.540 30 50 GJEA C=CC[C@@H]1C=C(C)C[C@@H](CC=C)N1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F 20569205 HEGHOPOVQNLTNF-MGPQQGTHSA-N 389.355 4.722 30 50 GJEA N#C[C@@H](c1ccccc1)c1ccc(NC(=O)c2cc3ccccc3c(O)n2)cc1 915199705 JQVMYOVGBWNWAW-NRFANRHFSA-N 379.419 4.848 30 50 GJEA CC[C@]1(C#N)CCCN(C(=O)c2ccc(-c3nc(C)nc4ccsc34)cc2)C1 2356155509 GEIZTEOUXJDADL-JOCHJYFZSA-N 390.512 4.823 30 50 GJEA CC(=O)Nc1ccc(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCC3)cc1 788002 YTDJZUYCPUAVAO-UHFFFAOYSA-N 381.439 4.550 30 50 GJEA Cc1ccc(S(=O)(=O)OC[C@@H]2CC3c4ccccc4C2c2ccccc23)cc1 3128000 VKDJTAROTSLGAX-XWFFHEKESA-N 390.504 4.998 30 50 GJEA C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cccs1 1175181 SHDQCTZJRHEVMD-UHFFFAOYSA-N 390.921 4.577 30 50 GJEA COc1c(Cl)cc(Cl)cc1/C=N/n1c(SC)nnc1-c1ccccc1 2823798 AIPPCIAVPIZYSL-KEBDBYFISA-N 393.299 4.865 30 50 GJEA C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ccccc3F)CC2)c1 1159569 XOOVYFGJNIJXOV-UHFFFAOYSA-N 381.495 4.626 30 50 GJEA COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC 4567280 YOTDZZKBJHGVNA-KLCVKJMQSA-N 394.467 4.941 30 50 GJEA biogenic,in-vitro CC(C)(C)C1=CC(=NOC(=O)c2ccc([N+](=O)[O-])cc2)C=C(C(C)(C)C)C1=O 1184444 XMSQCHTVXSIRAF-UHFFFAOYSA-N 384.432 4.635 30 50 GJEA C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccccc1C 2849186 WVDDYJBHTDKCQN-UHFFFAOYSA-N 392.528 4.787 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1Cl 4728331 UYMLFJLJPRNYKU-INIZCTEOSA-N 394.298 4.770 30 50 GJEA CCOc1ccc(N/C(=N\S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 12378359 KJWCHWMJANFDFV-UHFFFAOYSA-N 394.496 4.641 30 50 GJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(F)cc2)cc1 17160994 GNJGXFWSKDZDRD-FQEVSTJZSA-N 391.398 4.506 30 50 GJEA O/C(=N/[C@@H]1C[C@H]1c1ccccc1)[C@H]1CCO[C@@H]1c1cnn(Cc2ccccc2)c1 328602763 CVZXQUZWVXOKCH-MYDTUXCISA-N 387.483 4.522 30 50 GJEA CCc1ccc(NC(=O)C[C@H]2CC(C(C)=O)=C(C)N(C3CCCCC3)C2=O)cc1 1857526055 DCDLMDKCOSMUFL-LJQANCHMSA-N 396.531 4.622 30 50 GJEA COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 5059748 GTOBVTXWKODOJU-SDNWHVSQSA-N 381.435 4.839 30 50 GJEA CCC[C@@H]1CCc2nc(N=C(O)c3coc(C4CCOCC4)n3)sc2C1 328781654 HLCTZBACBWODDZ-GFCCVEGCSA-N 375.494 4.566 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(C)o1 675608 PPTGZLJDDUQLIG-SBUREZEXSA-N 391.467 4.513 30 50 GJEA CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN(C)C 4115353 OVUAXTMUSYRBSI-UHFFFAOYSA-N 377.536 4.764 30 50 GJEA O=C(/C=C/c1cc(Cl)cc2c1OCOC2)c1cccc(Br)c1O 4811419 FNFOHEABPGBPDO-SNAWJCMRSA-N 395.636 4.571 30 50 GJEA COc1ccc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 18180981 FGVSBPFSEFLTNS-JOCHJYFZSA-N 378.472 4.926 30 50 GJEA CCn1cc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cn1 245240401 PWQGLTOZXWPJJS-VCJLXFPVSA-N 394.559 4.789 30 50 GJEA O=C(C[n+]1cccc2c3ccccc3ccc21)c1ccc(Br)cc1 2565308 IHSDRWFGHGPRSN-UHFFFAOYSA-N 377.261 4.926 30 50 GJEA Fc1ccc(NC(=S)N/N=C/c2cccc(OCc3ccccc3)c2)cc1 4326596 WMJLZPRSHBQMKV-OEAKJJBVSA-N 379.460 4.725 30 50 GJEA COc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1Br 5893748 BUIISBPREAAGCM-VCHYOVAHSA-N 395.326 4.642 30 50 GJEA Sc1nnc(-c2ccccc2Cl)n1/N=C/c1cccc(Br)c1 6192639 CHFYCPDTNSPQRR-GIJQJNRQSA-N 393.697 4.532 30 50 GJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@H]2c2ccccc2)cc1 12970187 SVTZXJVOJPXBST-QFIPXVFZSA-N 383.447 4.774 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]32)CC1=O 253505540 YRSVSKDJZCUHAF-TUKFGHSLSA-N 396.575 4.695 30 50 GJEA COc1cc(/C=C2\Oc3c(ccc4ccccc34)C2=O)cc(Br)c1O 1775965247 YACATBKLRYDLBS-YVLHZVERSA-N 397.224 4.933 30 50 GJEA C/N=C(/S)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccc(Br)cc1 13468822 QFBBKUKXNCERIF-KRWDZBQOSA-N 388.334 4.824 30 50 GJEA COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1Cn1nnc2ccccc21 985695 ORKDDNHAHLVDKG-XMHGGMMESA-N 395.462 4.701 30 50 GJEA COc1ccc(OC)c(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)c1 2341851 IVJSVVUOPQTKMG-LPYMAVHISA-N 396.516 4.805 30 50 GJEA CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@@H]2c1cccc(F)c1)OCCO3 4413755 KWRJEJLUVUTAGO-NRFANRHFSA-N 379.431 4.798 30 50 GJEA COc1ccc(/C(O)=N/[C@H](C)[C@@H](c2ccccc2Cl)n2cccn2)c(F)c1 328591696 PRYGLSCWPHWHFK-YJYMSZOUSA-N 387.842 4.667 30 50 GJEA CC1(C)OB([C@@]23CCN(Cc4ccc5ccc(Cl)cc5n4)C[C@@H]2C3)OC1(C)C 1776003039 RNWORKAIOCJCRF-KSFYIVLOSA-N 398.743 4.946 30 50 GJEA Cc1c(/N=C/c2cccc(OCc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 1107500 NSQJYPIRSYAJES-YZSQISJMSA-N 397.478 4.814 30 50 GJEA O=C(O)c1ccc(Cl)c(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)c1 4855378 WKUBVCYWAIZGJE-UHFFFAOYSA-N 378.767 4.761 30 50 GJEA COc1cc([C@@H](C#N)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)ccc1O 13153781 LDPSJDUBOPDQBV-FGZHOGPDSA-N 383.451 4.817 30 50 GJEA Cc1ccc(S(=O)(=O)OC[C@H]2CC3c4ccccc4C2c2ccccc23)cc1 3127999 VKDJTAROTSLGAX-ZPSAWSNLSA-N 390.504 4.998 30 50 GJEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(O)c1 6782818 QZGSGHYWDMRGSL-HSZRJFAPSA-N 390.483 4.945 30 50 GJEA COc1cccc(-c2ccc(C#N)c(OC(=O)c3cccc(C(F)(F)F)c3)n2)c1 3128373 XSYKUUBVKNXWEL-UHFFFAOYSA-N 398.340 4.867 30 50 GJEA COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C/C(C)=O)[C@H]1c1cccc(F)c1 4750732 LCKCLJIDKCZHPN-QKZQKSPISA-N 378.447 4.651 30 50 GJEA COc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)c(Cl)c2)c1 5932605 PTDFLEWFNVACPW-DJKKODMXSA-N 379.272 4.805 30 50 GJEA Cn1nccc1C(=O)/C=C\c1ccc(COc2ccc(Cl)c(Cl)c2)o1 6827523 BXZDIOINIBJJDU-ALCCZGGFSA-N 377.227 4.795 30 50 GJEA C=CCn1c(Sc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccccn1 152399372 DCIYACQGWNWCQL-UHFFFAOYSA-N 397.813 4.745 30 50 GJEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(Cl)c(Cl)c1 5428859 FDMLKNZTGGDMBT-UHFFFAOYSA-N 388.254 4.872 30 50 GJEA CN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(O)c(Cl)c2)C2=C1CCCC2=O 792204 MAKCJYYVYUORQQ-UHFFFAOYSA-N 392.282 4.742 30 50 GJEA CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 5918179 IMIKSAMUOQGTFL-NRFANRHFSA-N 394.421 4.571 30 50 GJEA C=CCOc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)cc1 2906344 QGRYJFHBHVLKQL-LJQANCHMSA-N 392.484 4.719 30 50 GJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2)cc1F 6309471 XMXCPBKTCSNUQN-FQEVSTJZSA-N 391.398 4.506 30 50 GJEA Cc1ccc(CN2CCN(/N=C/c3cccc(OCc4ccccc4)c3)CC2)cc1 20171725 IVQGYFFKCHXWLE-ZXVVBBHZSA-N 399.538 4.726 30 50 GJEA Clc1ccccc1C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1 239159570 MJISSXIFFMUCTA-UHFFFAOYSA-N 387.914 5.062 30 50 GJEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(CC)cc2)C[C@H]1c1ccccc1OC 253427499 MRCWFNMFHKHUQG-REWPJTCUSA-N 378.468 4.577 30 50 GJEA COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc(F)c(C)c3)n2)cc1OC 2325719584 JYPYPMJGMRLNJB-HNNXBMFYSA-N 396.443 4.765 30 50 GJEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1 626532 CGHNIBNLVHUTOI-HXUWFJFHSA-N 385.891 4.794 30 50 GJEA O=C(/C=C/c1ccc(COc2ccc(F)cc2F)o1)c1cccc([N+](=O)[O-])c1 6828917 NKCYISXSPDGVTP-BQYQJAHWSA-N 385.322 4.941 30 50 GJEA CC1(C)OB(c2ccc(NC(=O)Nc3cccc4ccccc34)cc2)OC1(C)C 230830176 GUSIZHPDHAVXFO-UHFFFAOYSA-N 388.276 4.783 30 50 GJEA C[C@H]1C[C@@](O)(C#C[C@@]2(O)C[C@@H](C)S[C@H]3CCCC[C@H]32)[C@H]2CCCC[C@H]2S1 253390143 DDBZWBIFAHSQIQ-IRSPEWHHSA-N 394.646 4.620 30 50 GJEA CN(C)c1ccc([C@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)cc1 4946897 HBGJYINZODNYJP-OAQYLSRUSA-N 383.447 4.776 30 50 GJEA Cc1cc(C)nc(N/C(=N\C(=O)Nc2cccc(Cl)c2)Nc2ccccc2)n1 18121820 GOSSUKHJTMARPQ-UHFFFAOYSA-N 394.866 4.859 30 50 GJEA FC(F)(F)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1 19849096 YNIXQTLXSQAVGB-ZMOGYAJESA-N 381.829 4.511 30 50 GJEA C[C@@H]1[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H](C)[C@]1(O)C#Cc1ccccc1 239328914 JVERHSPATOGMGT-ZGRQWDIUSA-N 381.519 5.127 30 50 GJEA CCN(CC)c1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2)cc1 252429474 SVAINSYTTPFKCC-UHFFFAOYSA-N 385.924 4.616 30 50 GJEA C#CC(CC)(CC)NC(=O)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 5048659 KFWZBKNKCYLJPZ-UHFFFAOYSA-N 377.875 4.872 30 50 GJEA C=CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2C)SC1=S 1179630 LFKWAQHNYMREBO-CPNJWEJPSA-N 381.522 4.961 30 50 GJEA CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F 4870753 OQFWUCRZYNKOOK-GOSISDBHSA-N 387.838 4.858 30 50 GJEA C=CCc1ccc(OCCCOc2ccc([N+](=O)[O-])cc2Cl)c(OC)c1 2994757 PZUVRMHHUPSHQB-UHFFFAOYSA-N 377.824 4.833 30 50 GJEA CCOc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OC(F)F 2793698 GRDWQJXEEGRBIV-UHFFFAOYSA-N 392.427 4.751 30 50 GJEA C=CCc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(OC)c1O 2993240 IIXRDLZRMJBDGL-LDADJPATSA-N 397.521 4.531 30 50 GJEA O=C1C[C@@H](c2c(F)cccc2Cl)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 4914415 PFAUTEKXNSKOGV-OCCSQVGLSA-N 387.813 4.623 30 50 GJEA Cc1c(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cnn1C 1857525373 FEOGWSYHLNRMLI-PDFOYDQDSA-N 396.575 4.695 30 50 GJEA CCCCN(C)C[C@H](O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21 4116432 SALBKFMJBBCCIC-CVTTXWKISA-N 396.556 4.692 30 50 GJEA CCOC(=O)c1sc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C#N)c1C 4651339 AGSUMPVZXPNNCO-UHFFFAOYSA-N 386.517 4.650 30 50 GJEA Cc1ccc(/N=C2/NC(=O)/C(=C\c3cccc(Br)c3)S2)cc1C 5050011 ZKNJWXYIOADJLL-MHWRWJLKSA-N 387.302 4.958 30 50 GJEA Cc1c(N=C(O)Nc2cnn(CC(C)C)c2C(F)F)cnn1C1CCCC1 328601156 DZVHQSYXJASTKH-UHFFFAOYSA-N 380.443 4.754 30 50 GJEA CC[C@H](/N=C(/O)[C@H]1CCO[C@@H]1c1ccnn1Cc1ccccc1)c1nccs1 328605220 MNUQSMSNLIWETN-LNLFQRSKSA-N 396.516 4.573 30 50 GJEA Cc1c(/C=C2\C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cnn1C 1857525432 SGZGWFBJNFOJSO-WSZDHQIXSA-N 392.543 4.823 30 50 GJEA C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C 5227354 FPQBODBPYVBNMU-DPPJIKRNSA-N 398.543 4.816 30 50 GJEA CCn1nccc1/C=C1\C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]2(C)C1=O 252467524 PROOCHLOKDKNMI-VWVZMWSZSA-N 376.500 4.727 30 50 GJEA Cc1ccc(-c2cc(-c3ccccc3O)nc(N/N=C/c3cccnc3)n2)cc1 13118848 NNFJIMALBLTKGU-MFKUBSTISA-N 381.439 4.666 30 50 GJEA Cc1[nH]c(=S)c(C#N)c2c1[C@]1(C)CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C2 239302875 FTBSKEZGWHIGHJ-VRNRGNBLSA-N 394.584 5.262 30 50 GJEA C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cccs1 2385863 XAJFUCJDBQTOFH-UHFFFAOYSA-N 390.921 4.577 30 50 GJEA C=CCCC(=O)NC[C@H]1Cc2cc(C)cc(-c3nc4ccccc4s3)c2O1 11910882 VIPKBEYJVAOTCG-MRXNPFEDSA-N 378.497 4.658 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O 252588561 ACQJQYXDUPWECK-IXNRHPEOSA-N 394.559 4.615 30 50 GJEA biogenic Cc1c(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C 1857741722 FEOGWSYHLNRMLI-SFKDOLBZSA-N 396.575 4.695 30 50 GJEA C#CC[C@H](CC(=O)N[C@@H](Cc1ccccc1)Cc1cccnc1)c1ccccc1 1875334344 KMARNBZOPMCDMD-RPBOFIJWSA-N 382.507 4.549 30 50 GJEA O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c1ccc(-c2ccccc2)cc1 1880388 DLOYXHGXSRAXKJ-UHFFFAOYSA-O 393.466 4.776 30 50 GJEA Cc1c(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cnn1C 245239094 FEOGWSYHLNRMLI-PVZDDLHNSA-N 396.575 4.695 30 50 GJEA Cc1c(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cnn1C 253534509 FEOGWSYHLNRMLI-SMRMWJGFSA-N 396.575 4.695 30 50 GJEA Cc1cc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c2ccccc12 2848886 GANNHRXAFCPGPL-UHFFFAOYSA-O 381.455 4.571 30 50 GJEA FC(F)(F)c1ccc(N/N=C/c2c[nH]c3ccc(Br)cc23)nc1 5043358 YDYYRDJQBSTFSO-QPJQQBGISA-N 383.171 4.790 30 50 GJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cc([N+](=O)[O-])ccc1O 20350917 YVXMOOQAHMMSGK-HXUWFJFHSA-N 379.416 4.522 30 50 GJEA CC(=O)O[C@@]1(C(C)=O)[C@H](C)C[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257356295 HGSOBWAUXMKMOD-CUVXVXRLSA-N 398.543 4.821 30 50 GJEA COC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2OC)c1C#N 1232523 PHFYFPGATSAJJC-UHFFFAOYSA-N 390.464 4.561 30 50 GJEA C=CCn1ncc(CN2CCC(c3cc(-c4ccccc4Cl)n[nH]3)CC2)c1C 820505292 OZKBPOHPKJGTHO-UHFFFAOYSA-N 395.938 4.801 30 50 GJEA C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc(C)cc2c1=O 1138829 OVYOFWSPFACDSQ-UHFFFAOYSA-N 390.917 4.581 30 50 GJEA COc1ccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1OC 5624954 JSYBABSHGMOFDE-LPYMAVHISA-N 396.516 4.805 30 50 GJEA N#C[C@H](c1cccc([N+](=O)[O-])c1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 239415185 TYZHIEMLQKJQDI-XZOQPEGZSA-N 382.423 5.011 30 50 GJEA N#C[C@@H](NC(=O)c1cc(Cl)nc(Cl)c1)c1c(Cl)cccc1Cl 733258409 ALJNRBOCDPHPPP-SNVBAGLBSA-N 375.042 4.690 30 50 GJEA CCOC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2ccc(C#N)cc12 630100 LWPMUZCXOVNRJS-UHFFFAOYSA-N 394.430 4.886 30 50 GJEA CCOc1ccc2ccccc2c1C(=O)Nc1sc(C(=O)OC)c(C)c1C#N 1000839 UAILWVNKIFJYNW-UHFFFAOYSA-N 394.452 4.519 30 50 GJEA S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccc(OCc2ccccc2)cc1 1288032 IFCOTXZRUXKUAI-FYJGNVAPSA-N 376.441 4.662 30 50 GJEA Cc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)c(C#N)c(C)c1C 4707297 OUOPSSXCBHCZBR-UHFFFAOYSA-N 380.300 4.916 30 50 GJEA CCCC(=O)C1=C(Nc2cccc3ccccc23)CC(C)(C)[C@@H](C(=O)OC)C1=O 100319373 OQKVAAZGDGXGGQ-OAQYLSRUSA-N 393.483 4.663 30 50 GJEA COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1 18249629 YDDKXSZTPZQALC-HSZRJFAPSA-N 390.483 4.858 30 50 GJEA CCCCCCCC(=O)Oc1c(C)cc(OC[C@H](O)CNC(C)C)c(C)c1C 100720056 VPNXMYSVFWSNRG-HXUWFJFHSA-N 393.568 4.615 30 50 GJEA OC(=NNc1c(Cl)cc(Cl)cc1Cl)c1cnn(-c2ccccc2)n1 328590586 FPKABSFCNQMDEN-UHFFFAOYSA-N 382.638 4.559 30 50 GJEA COc1ccc(Cl)cc1/C=C1\S/C(=N\c2ccc(Cl)cc2)NC1=O 1136446 GQLIQZZFZXVXEN-DHDCSXOGSA-N 379.268 4.894 30 50 GJEA C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1cccc(C)c1 2853253 LPAWIZJQPSBFDE-UHFFFAOYSA-N 396.491 4.618 30 50 GJEA O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 4915874 MALNGCUCZNJQGF-OCCSQVGLSA-N 391.414 4.771 30 50 GJEA CCCCCCCCCCCCNC(=O)Cc1c(O)c2ccccc2[nH]c1=O 8424569 NJOUCLPXGMQWCR-UHFFFAOYSA-N 386.536 4.813 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1Cl 19314905 IYCJXSKYYFLVJV-KRWDZBQOSA-N 380.271 4.524 30 50 GJEA CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2ccc(C)o2)C2=C(CCCC2=O)N1 781677 VCMAIUUZPHYLHO-JOCHJYFZSA-N 383.488 4.822 30 50 GJEA C=CCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2383938 UAOCBDJIBBTOBI-NRFANRHFSA-N 379.456 4.725 30 50 GJEA in-vitro C=CCc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc(OC)c1O 1148237 OHUXOBKAVFJDTQ-SFQUDFHCSA-N 389.542 4.663 30 50 GJEA Cc1c(-c2ccccc2)oc2c(C(=O)N[C@H]3CCCC[C@H]3C#N)cccc2c1=O 855556442 XNHODCFHIPIMLU-PXNSSMCTSA-N 386.451 4.581 30 50 GJEA C=CCC[C@@H](CC(C)C)C(=O)NCCN(C(=O)[C@@H](CC=C)CC(C)C)C1CC1 1875295474 ZDLJBAOEUCHMCE-SFTDATJTSA-N 390.612 4.961 30 50 GJEA O=C1c2ccccc2[C@H]2SC/C(=N\Nc3ccccc3)c3ccsc3CN12 4108882 RHLYUSBCDWPBEO-MFTRDONSSA-N 391.521 4.966 30 50 GJEA CCN(CC)c1ccc(/C=C2/S/C(=N\c3cccc(C)c3)NC2=O)c(OC)c1 5808300 RAAXCJIUSGONTA-DEDYPNTBSA-N 395.528 4.741 30 50 GJEA Cn1cc(C(=O)/C=C/c2ccc(COc3ccc(Cl)c(Cl)c3)o2)cn1 6925516 ZPLGVJAQHZIOKB-FNORWQNLSA-N 377.227 4.795 30 50 GJEA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C(C)=O)C[C@H](C)[C@@H]4[C@@H]3C[C@@H]3O[C@@]32C1 253502401 PERLHPJYXISCGQ-DEDKBGOXSA-N 388.548 4.543 30 50 GJEA COc1ccc(CC(=O)O[C@H](C(O)=Nc2ccccc2)c2ccccc2)cc1 328592421 CLSFQSJSLCUXEO-QFIPXVFZSA-N 375.424 4.810 30 50 GJEA C=CCN1C(=O)/C(=C\c2ccccc2OCc2cccc(C)c2)SC1=S 1179755 PSKJNNHQRGUUFC-CPNJWEJPSA-N 381.522 4.961 30 50 GJEA COc1ccc(/C(C)=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 19808726 MTLVTBWASWKHCZ-DIBXZPPDSA-N 397.522 4.807 30 50 GJEA CC1(C)OB(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)OC1(C)C 303245549 MUYVYQGFNDSBCP-UHFFFAOYSA-N 379.092 4.872 30 50 GJEA CCn1ccc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n1 147167267 CWICEVOQFOQFIA-MHVMMILHSA-N 396.575 4.869 30 50 GJEA O=C1C[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1 6819490 ATHZXWFSPZNSGM-CJNGLKHVSA-N 386.278 4.998 30 50 GJEA S=C(N/N=C/c1ccc2ccccc2c1)N/N=C/c1ccc2ccccc2c1 5740198 KHMCHAZXUVEAKS-FEZYOMQXSA-N 382.492 4.825 30 50 GJEA O=[N+]([O-])c1ccc([C@H]2CCCC/C2=N/Nc2cccc(Cl)n2)c([N+](=O)[O-])c1 29763728 PIMGVNZCKKSFDZ-KMCFQHSYSA-N 389.799 4.677 30 50 GJEA C=CCOc1c(Cl)cc(CN[C@H](C)c2c(C)nn(CC)c2C)cc1OC 55073386 CHUPVBBCBXPFJX-CYBMUJFWSA-N 377.916 4.597 30 50 GJEA COc1ccc(N=C(O)c2cnc(Br)c(Cl)c2)c2cccnc12 328590595 FYJSSBNYDDTJNJ-UHFFFAOYSA-N 392.640 4.691 30 50 GJEA CC(C)(C)c1ccc(OCC(=O)Nc2cccc(C#N)c2)c(Br)c1 1114829 USOVLYKAQUQMKQ-UHFFFAOYSA-N 387.277 4.636 30 50 GJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)[C@@H]2c1cccnc1 18244479 PRBYMNCDLXZNOT-JOCHJYFZSA-N 387.483 4.635 30 50 GJEA CC(C)(Oc1ccc(Cl)cc1)C(=O)O/N=C(\N)Cc1cccc2ccccc12 4685161 NPBMGINKLHDONJ-UHFFFAOYSA-N 396.874 4.709 30 50 GJEA CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@H]2c1ccc(F)cc1)OCCO3 4759013 GDYLMJKLMNWXDQ-OAQYLSRUSA-N 379.431 4.798 30 50 GJEA N#Cc1ccc2c(c1)NC(=O)/C2=C\c1cccc(NC(=O)c2ccccc2Cl)c1 773159268 GTJOLMMNSBKGGI-ODLFYWEKSA-N 399.837 4.957 30 50 GJEA Cc1ccc([C@@H](CNc2oc(/C=C/c3ccc(F)cc3)nc2C#N)N(C)C)cc1 1775977141 WLSNGRGDWASXNE-CDDKBXLESA-N 390.462 4.879 30 50 GJEA COc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1 19536383 KOWOYQZBGWLJKI-JOCHJYFZSA-N 395.499 4.539 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccsc1 19867711 PHTBMPLNBCTDOB-AUUYWEPGSA-N 399.537 4.734 30 50 GJEA O=C1C[C@@H](c2c(F)cccc2Cl)C2=C(C[C@H](c3cccs3)CC2=O)N1 6819937 SUIIIZVBPOGQSX-QWRGUYRKSA-N 375.852 4.545 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O 252588558 ACQJQYXDUPWECK-CJJZDMCRSA-N 394.559 4.615 30 50 GJEA biogenic C=C(C)[C@@H]1OCC[C@@H]1c1nc(C2CCCCC2)nn1-c1nc2ccccc2[nH]1 1875349188 PSHGFTVQHHBTIV-LPHOPBHVSA-N 377.492 4.640 30 50 GJEA C=CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC(C)(C)OC3 2250730 JSSOKQMAIDGHNI-UHFFFAOYSA-N 398.553 4.636 30 50 GJEA N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1 70466461 WPEWQEMJFLWMLV-UHFFFAOYSA-N 397.482 4.676 30 50 GJEA biogenic,investigational CC(C)(C)c1ccc(OC[C@H](O)CSc2nc3c(cc2C#N)CCCC3)cc1 1145908 CCHQWSIDVNOQJD-IBGZPJMESA-N 396.556 4.662 30 50 GJEA Cc1ccc(C(C)C)c(OCCn2cc(/C=N/n3cnnc3)c3ccccc32)c1 1184709 QJLVGYQYWOHPGU-LGJNPRDNSA-N 387.487 4.626 30 50 GJEA O=[N+]([O-])c1ccccc1/C=N/Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1 4989730 SYJRGCSPJWFDHU-HZHRSRAPSA-N 396.410 4.560 30 50 GJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c(Cl)c1 2775212 SVXVELASWRFDCO-SFHVURJKSA-N 394.298 4.915 30 50 GJEA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3cn(C)nc3C)C[C@H]12 245239214 GMZISXRHSBJUQJ-OOHNZGSOSA-N 390.527 4.856 30 50 GJEA CCn1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cn1 1857525429 PWQGLTOZXWPJJS-HUHAIVRTSA-N 394.559 4.789 30 50 GJEA CN(/N=C\c1ccc(O)cc1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 32691014 ITRAZXIKEBEPIO-UQQQWYQISA-N 380.451 4.987 30 50 GJEA Cc1ccccc1N1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F 5595874 CYBQXAYIQBWUJU-OAQYLSRUSA-N 387.410 4.917 30 50 GJEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2OC)C[C@@H]1c1ccc(CC)cc1 170618902 FKNFFENXZNCHTK-OFNKIYASSA-N 378.468 4.577 30 50 GJEA C=C1C(=O)O[C@H]2[C@@H](OCOCC[Si](C)(C)C)[C@@]3(C)CCC=C(CC[C@H]12)C3 216522326 PZUBRFJGQRFMIK-XCJLJZCSSA-N 378.585 4.692 30 50 GJEA CCCCOC(=O)NC(Nc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F 2937605 BBWVQTRUGHGVPE-UHFFFAOYSA-N 376.272 4.585 30 50 GJEA CC[C@H](C)OC(=O)[C@H]1CC=CC[C@H]1C(=O)Nc1sc2ccccc2c1C#N 239235357 VVMRODRNXGKEBZ-IMJJTQAJSA-N 382.485 4.636 30 50 GJEA C/C(=C/C(=O)c1ccccc1)NCCCCN/C(C)=C\C(=O)c1ccccc1 18068527 RHZYNMXNOMXLQB-CLFAGFIQSA-N 376.500 4.519 30 50 GJEA Cc1cc(C#N)ccc1-c1ccc(C(=O)N2CCCN(C3CCCC3)CC2)cc1 584895695 PEKPXDRTXDWMIS-UHFFFAOYSA-N 387.527 4.624 30 50 GJEA COc1ccc(C(=O)Oc2cc(OC)ccc2C(=O)/C=C/c2cccs2)cc1 4279061 MCLOYIWCWFEUOL-ZRDIBKRKSA-N 394.448 4.881 30 50 GJEA O=C(/C=C/c1ccco1)c1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2[nH]c1=O 12779311 TVDCKXFZTLYPQU-PKNBQFBNSA-N 386.363 4.592 30 50 GJEA C=CCc1cc(/C=C2/SC(=S)N(c3cccc(C)c3)C2=O)cc(OC)c1O 15012098 KPZHAYCJQLPXEF-LDADJPATSA-N 397.521 4.844 30 50 GJEA C[S@](=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N 38142880 GIJMFAXZRUVIID-XMMPIXPASA-N 397.297 4.787 30 50 GJEA aggregator N#C[C@@]1(c2ccccc2)C/C(=C/c2cccnc2)C(=O)/C(=C/c2cccnc2)C1 253415767 BDTADSMMINISJK-ANZNYAQUSA-N 377.447 4.768 30 50 GJEA O=C(OCC(O)=Nc1ccccc1)[C@@H](/N=C(/O)c1ccccc1)c1ccccc1 328592450 MOTTVQFDOUIUBU-NRFANRHFSA-N 388.423 4.564 30 50 GJEA COc1ccc(OC)c(/C=N/c2nc(C(F)(F)F)c(-c3ccccn3)s2)c1 16133877 LXLUIVVSOCQPDR-AUEPDCJTSA-N 393.390 4.992 30 50 GJEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl 19536427 MDWBBGYCTDGFBO-IBGZPJMESA-N 385.891 4.673 30 50 GJEA CCCCCCCCCCCCCCCON1C(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O 100697795 VXJMRTBXUCTOBF-CGXNFDGLSA-N 391.552 4.948 30 50 GJEA C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(C)c1)Nc1ccccc1-2 2073838 RWOPCMNVKHOPRL-LJQANCHMSA-N 392.484 4.637 30 50 GJEA Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)cc1 4231420 PPUMPTUAZMIPOI-HZHRSRAPSA-N 389.480 4.535 30 50 GJEA COc1ccccc1/C=N/Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1 4844330 GKIBCYVKQGRHHD-LFVJCYFKSA-N 381.439 4.660 30 50 GJEA CC(C)S(=O)(=O)c1ccccc1C(O)=Nc1ccc2nc(Cl)sc2c1 328595487 WGFSCHVSEXANHU-UHFFFAOYSA-N 394.905 4.768 30 50 GJEA Cc1noc(C)c1CN1C[C@@H](F)C[C@H]1C/N=C(/O)[C@@H]1CC[C@@H]2CCCC[C@H]2C1 329951537 MVELUMVWJZHUHN-KNJMJIDISA-N 391.531 4.767 30 50 GJEA N#C[C@H](c1ccccc1)c1ccc(NC(=O)c2cc3ccccc3c(O)n2)cc1 915199708 JQVMYOVGBWNWAW-OAQYLSRUSA-N 379.419 4.848 30 50 GJEA N#C[C@@H](NC(=O)c1ccccc1-c1ccncc1)c1cccc(C(F)(F)F)c1 1435810789 UORKSVREUUDDPJ-LJQANCHMSA-N 381.357 4.762 30 50 GJEA c1ccc2c(c1)CC1(CCCC1)N/C2=N\N=C1/NC2(CCCC2)Cc2ccccc21 16310310 AXXDINWMUQVWIU-UHFFFAOYSA-N 398.554 4.712 30 50 GJEA CCn1c2ccccc2c2cc(/C=N/N3CCN(Cc4ccccc4)CC3)ccc21 19850230 MIIJLCOLERMIJI-ZXVVBBHZSA-N 396.538 4.966 30 50 GJEA Cc1c(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C 118925278 FEOGWSYHLNRMLI-CWFOGVEMSA-N 396.575 4.695 30 50 GJEA COc1ccc(C(=O)[C@@H]2O[C@H]2c2ccc(OC)c(OCc3ccccc3)c2)cc1 1848444026 CWFIPXYVZRKGCZ-ZEQRLZLVSA-N 390.435 4.606 30 50 GJEA C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccco1)c1ccnc2ccccc12 753785 BNCYCRLSBXRGLJ-QMKZIPLGSA-N 388.467 4.622 30 50 GJEA biogenic C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc(I)cc1 5090755 QNRVKGKDQKIULB-ACCUITESSA-N 377.225 4.798 30 50 GJEA COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)cc1 8970378 NOAJTJCYYBHBOY-QFIPXVFZSA-N 399.446 4.787 30 50 GJEA Cc1ccccc1[C@](C#N)(CCCNC[C@H]1COc2ccccc2O1)C(C)C 5885517 PGNORGQTVBRAQN-RDPSFJRHSA-N 378.516 4.622 30 50 GJEA CCOC(=O)c1c(NC(=O)C#Cc2ccccc2)sc2c1CCCCCCC2 6844263 DFKHTQVHKMFPMD-UHFFFAOYSA-N 395.524 4.964 30 50 GJEA C[C@@H](C(O)=Nc1ccccc1Cl)N1CCN(c2ccnc3ccccc23)CC1 328593656 UETZCGVLTJTDDI-INIZCTEOSA-N 394.906 4.687 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccsc1 1131488 BOVYDHGEOMIYOX-UTKZUKDTSA-N 393.508 4.673 30 50 GJEA C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccco1)c1ccnc2ccccc12 58502009 BNCYCRLSBXRGLJ-QBTZDCLLSA-N 388.467 4.622 30 50 GJEA biogenic c1ccc(CN2CCC(=NNc3ncnc4sc5c(c34)CCCC5)CC2)cc1 1465844 SOUNHOHTIGCMBN-UHFFFAOYSA-N 391.544 4.634 30 50 GJEA O=C(C#Cc1ccccc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 12302879 DTGGTFFDRXAZMV-AREMUKBSSA-N 394.449 4.833 30 50 GJEA CN(/N=C\c1ccc(O)c(O)c1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 32691029 GKOVHCFOVLXKFL-XYGWBWBKSA-N 396.450 4.692 30 50 GJEA O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccc1O)n1c(nc3ccccc31)N2 4809677 KSWFLBREQGMZSW-LFVRLGFBSA-N 397.434 4.751 30 50 GJEA O=C1C[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1 6819486 LOVQJKOPYRPUKU-DOMZBBRYSA-N 386.278 4.998 30 50 GJEA N#Cc1cc(Oc2ccccc2-c2nc3ccccc3o2)c([N+](=O)[O-])cc1C#N 1427761 QZVIJAOGSWQTNB-UHFFFAOYSA-N 382.335 4.939 30 50 GJEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2C(F)(F)F)c1 5900812 WNOHDEGETKBXSB-SSDVNMTOSA-N 392.406 4.907 30 50 GJEA S=c1[nH]nc(-c2ccccc2Br)n1/N=C/c1ccccc1Cl 6258475 SYLWUKYRWMBSQY-GIJQJNRQSA-N 393.697 4.906 30 50 GJEA CCCCCCCCCCCCCCCCOC[C@H](O)COP(=O)(O)O 59303553 XLVRFPVHQPHXAA-IBGZPJMESA-N 396.505 4.955 30 50 GJEA biogenic,in-vitro Cc1cccc(-c2ccc(NC(=O)C3CCN(c4cc(C#N)ccn4)CC3)cc2)c1 95509318 XJYXHNNLLAOAJH-UHFFFAOYSA-N 396.494 4.784 30 50 GJEA O=C(O)c1ccc(C(=O)/C=C/c2ccc(Oc3cccc(F)c3)cc2)c(O)c1 1875322818 JQSWSEJZYMUOHG-IZZDOVSWSA-N 378.355 4.918 30 50 GJEA CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc4ccccc4n32)cc1 4819360 KHNSWXUSKCNVOJ-JOCHJYFZSA-N 386.499 4.760 30 50 GJEA Cc1c(/C=C2/C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C 118915892 FEOGWSYHLNRMLI-ZOGKSABCSA-N 396.575 4.695 30 50 GJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(SC)cc1 2981188 DRLDLYOHRSOLIR-HXUWFJFHSA-N 399.556 4.966 30 50 GJEA CCn1cc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]23C)cn1 20606572 GRGPFDIQHWNPSQ-GZGZGBFUSA-N 390.531 4.940 30 50 GJEA C=CCSc1nnc2c(n1)O[C@H](c1cccc(Cl)c1)Nc1ccccc1-2 2878286 PPRLGPKLZFVWLN-QGZVFWFLSA-N 382.876 4.973 30 50 GJEA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C[C@H](C)CC(=O)O)c2C#N)C1 17077062 SLLIMDPWZIWDTH-QWHCGFSZSA-N 376.522 4.600 30 50 GJEA CN1CCC2(CC1)C[C@@H](/N=C(/O)c1cncc3ccccc13)c1ccccc1O2 328841636 POJYCWXBOAHFPJ-OAQYLSRUSA-N 387.483 4.528 30 50 GJEA N#Cc1ccccc1S(=O)(=O)Nc1ccc(Oc2ccccc2Cl)cc1 953493 FBESWOOGJVGHCY-UHFFFAOYSA-N 384.844 4.805 30 50 GJEA Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@H]3c1ccc2c(c1)OCO2 1087936 YYRQJYNTPYLXQK-QFIPXVFZSA-N 384.435 4.836 30 50 GJEA O=C1[C@@H](Cc2ccc(F)cc2)S/C(=N\c2nccs2)N1c1ccccc1 4747115 DWWSLGLNUKOQNA-BWORXHKJSA-N 383.473 4.661 30 50 GJEA COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)cc(OC)c32)cc1 4794656 XJSCECQOJOHISE-NRFANRHFSA-N 393.483 4.913 30 50 GJEA CC(C)(C)c1ccc(C=Nn2c(S)nnc2-c2ccc(C(C)(C)C)cc2)cc1 239174045 PEMLYUKDSUYUQI-UHFFFAOYSA-N 392.572 5.711 30 50 GJEA CC(C)(C)c1ccc(OCC(=O)Nc2ccccc2C#N)c(Br)c1 2849131 FLJSAWOSKJLGSA-UHFFFAOYSA-N 387.277 4.636 30 50 GJEA C/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1ccc(Cl)cc1Cl 25329334 JNJIZEMOEBEWJC-XQNSMLJCSA-N 376.331 4.844 30 50 GJEA CC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc(C(C)C)cc1 849069 UMKWOXSCTDXNSH-IBGZPJMESA-N 392.480 4.909 30 50 GJEA Cc1sc(NC(=O)c2ccnn2C)c(C#N)c1-c1ccc(Cl)cc1Cl 2801230 JOZGTFNXVLVOGQ-UHFFFAOYSA-N 391.283 4.888 30 50 GJEA N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C(F)(F)F 77292600 JWKXVHLIRTVXLD-UHFFFAOYSA-N 389.086 4.671 30 50 GJEA biogenic,in-vitro CCCCCCCCCCCCCCCCS(=O)(=O)NCCC(=O)O 81952351 IRQUENHRICVCII-UHFFFAOYSA-N 377.591 4.862 30 50 GJEA Cc1c(/C=C2/C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@H]43)CC2=O)cnn1C 1857525360 HGOFOKBAWUKDED-SFPXWCEASA-N 396.575 4.695 30 50 GJEA CCn1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cn1 1857525421 LNURYWGKYJSNOL-QPLFTJNASA-N 396.575 4.869 30 50 GJEA C=CCSc1nnc2c(n1)O[C@H](c1ccccc1Cl)Nc1ccccc1-2 2874112 DWGYGBPQDSIWBY-QGZVFWFLSA-N 382.876 4.973 30 50 GJEA CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccccc2F)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12 35895374 NWFHFVVSRPURLP-BHIFYINESA-N 399.469 4.968 30 50 GJEA O[C@@H](c1ccccc1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 100293413 PPDYSFHQEPJGNG-JGVFFNPUSA-N 392.164 4.755 30 50 GJEA CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2sccc2C)C2=C(CCCC2=O)N1 3970317 QTZOQNLLNHNNBA-HXUWFJFHSA-N 396.487 4.802 30 50 GJEA C=CCC(=O)N1CCC(C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)CC1 12612152 LZYINCXUDOWYBM-UHFFFAOYSA-N 387.483 4.588 30 50 GJEA CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2)C[C@H]1c1ccc(Br)cc1 719752 MRWBTWFATINAKT-AZUAARDMSA-N 399.284 4.768 30 50 GJEA C=CCN1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O 4471140 CLPMFHZLXQAWQS-GXDHUFHOSA-N 383.454 4.529 30 50 GJEA CCCCCCCCc1ccc(-c2noc(C[C@@H]3CCCN3C(=N)N)n2)cc1 148332085 XYEFLMJWAKFSAI-IBGZPJMESA-N 383.540 4.540 30 50 GJEA N#Cc1cc(F)cc(COC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)c1 2325716899 OPBFECDZGOHOPQ-GQCTYLIASA-N 392.361 4.780 30 50 GJEA N#Cc1cccc(CN2CCC[C@H]2c2ccc(C(=O)NC3CCCC3)s2)c1 20386568 QLKZAHFAAHOXRY-IBGZPJMESA-N 379.529 4.629 30 50 GJEA CCn1nccc1/C=C1\C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118921935 ZZCLFVCHZVPTRZ-KFRBJSFYSA-N 396.575 4.869 30 50 GJEA CC1(C)OB(CCNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C 170007850 IJNJXBWBADJDLM-UHFFFAOYSA-N 393.292 4.617 30 50 GJEA COc1cccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)c1OC 2236525 DDCMCTTWNIMUCV-LPYMAVHISA-N 396.516 4.805 30 50 GJEA C=CCn1c(NC(=O)c2ccccc2Cl)c(C(=O)OCC)sc1=S 3207245 OIETXCUPNFLGEV-UHFFFAOYSA-N 382.894 4.547 30 50 GJEA O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(F)cc1)c1ccccc1 5061270 BBHGGBHZYBZFRX-OAQYLSRUSA-N 387.410 4.604 30 50 GJEA C[C@H](C(O)=Nc1ccccc1Cl)N1CCN(c2ccnc3ccccc23)CC1 328593657 UETZCGVLTJTDDI-MRXNPFEDSA-N 394.906 4.687 30 50 GJEA FC(F)(F)c1nc2c(-c3ccc(OC(F)(F)C(F)(F)F)cc3)cccn2n1 1875317997 JESPATAQHOFJGO-UHFFFAOYSA-N 397.225 4.949 30 50 GJEA O=C1CCCC2=C1C(c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2 627289 HKYPXOMYYLFODP-UHFFFAOYSA-N 399.490 4.967 30 50 GJEA O=C1Nc2ccccc2/C1=N\Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1 16492461 RBENYKLUQZPWCN-UHFFFAOYSA-N 399.841 4.719 30 50 GJEA N#C[C@@H](C(=O)CCCc1ccc(F)c(F)c1)c1nc(-c2ccncc2)cs1 120717986 JHIOGPWVAVPMHM-HNNXBMFYSA-N 383.423 4.682 30 50 GJEA CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 5029557 PSGAAPLEWMOORI-PEINSRQWSA-N 386.532 4.655 30 50 GJEA endogenous,fda C=CCCC(=O)N1CCC[C@H](C(=O)Nc2ccc(-c3cccc(OC)c3)cc2)C1 11843075 FVAPUPDYKUYQMZ-FQEVSTJZSA-N 392.499 4.506 30 50 GJEA CC(=O)O[C@@]1(C(C)=O)[C@@H](C)C[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257356297 HGSOBWAUXMKMOD-LMNHHSHXSA-N 398.543 4.821 30 50 GJEA C=CCSc1nnc2c(n1)O[C@@H](c1cccc(Cl)c1)Nc1ccccc1-2 2878287 PPRLGPKLZFVWLN-KRWDZBQOSA-N 382.876 4.973 30 50 GJEA Cc1cccc(C[C@@H]2S/C(=N/N=C/c3ccco3)N(c3ccccc3)C2=O)c1 4712943 CTRZZOQXWBNCDT-IQZBWDKASA-N 389.480 4.669 30 50 GJEA O=C1C[C@H](c2c(F)cccc2Cl)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 4914435 PFAUTEKXNSKOGV-GXTWGEPZSA-N 387.813 4.623 30 50 GJEA C=CC[C@]1(C(=O)Nc2cccc([C@@H](C)OC)c2)CCCN1C(=O)OC(C)(C)C 170611166 SKLFRUICECWAGD-OPAMFIHVSA-N 388.508 4.678 30 50 GJEA O=C1C[C@@H](c2ccco2)CC2=C1[C@@H]1c3ccccc3C(=O)N1c1ccccc1N2 795711 IIALNEPCMBWVKM-PSLXWICFSA-N 382.419 4.807 30 50 GJEA O=C(/C=C/c1cccs1)c1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1 4118395 VERBIJOBKZCTTR-FMIVXFBMSA-N 388.441 4.551 30 50 GJEA CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F 4427422 OQFWUCRZYNKOOK-SFHVURJKSA-N 387.838 4.858 30 50 GJEA Cc1ccc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCCC4)[nH]c2c1 5927764 DWTXKZGSMQCVEQ-UHFFFAOYSA-N 396.541 4.804 30 50 GJEA COc1ccccc1N1C(=O)CC[C@]1(C#N)c1ccc(OCc2ccccc2)cc1 1143489 BOBWMCAXPRKHJJ-VWLOTQADSA-N 398.462 4.820 30 50 GJEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccn1 8994652 AUFUBISYHZBJFO-JOCHJYFZSA-N 375.472 4.635 30 50 GJEA C[C@H]1CCc2c(sc(NC(=O)c3ccc(Br)s3)c2C#N)C1 1055859 JEZRTMMMFYKTIA-QMMMGPOBSA-N 381.320 4.821 30 50 GJEA Cc1ccccc1[C@@](C#N)(CCCNC[C@H]1COc2ccccc2O1)C(C)C 5885635 PGNORGQTVBRAQN-GBXCKJPGSA-N 378.516 4.622 30 50 GJEA O=C1C(=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)c2ccccc21 1051300 JGGUWKYREGMRRQ-UHFFFAOYSA-N 379.755 4.971 30 50 GJEA COc1ccc(OC)c(/C=C2\CC/C(=C\c3cc(OC)ccc3OC)C2=O)c1 4547059 OVJWUCZXOCTFEK-JOBJLJCHSA-N 380.440 4.551 30 50 GJEA Cc1cc(Cl)c2ncc(C#N)c(N3CC[C@H](n4cnc5c4CCCC5)C3)c2c1 328739530 LHQJIGNFPLVIHB-INIZCTEOSA-N 391.906 4.595 30 50 GJEA Cc1ccc(-c2nc(C#N)c(NCCSc3ccc([N+](=O)[O-])cc3)o2)cc1 1857800595 IURQGFFZCDPLFL-UHFFFAOYSA-N 380.429 4.634 30 50 GJEA C[C@H](Oc1ccc(Br)cc1Cl)c1noc(C2(C#N)CCC2)n1 1875317231 RNNRTRGHWHTBNX-VIFPVBQESA-N 382.645 4.571 30 50 GJEA CCCCOc1ccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)OC3)cc1 2842958 RWLDZRXIBXWFQC-UHFFFAOYSA-N 384.501 4.902 30 50 GJEA O=[N+]([O-])c1ccc(N/N=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)nc1 13154500 RVCQFTIVJSAIDP-MYKKPKGFSA-N 389.390 4.578 30 50 GJEA CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1[N+](=O)[O-] 19593931 CCFSKIJZUPGPAR-UHFFFAOYSA-N 394.471 4.568 30 50 GJEA CC1=C(C(=O)OC2CCCCCC2)[C@H](c2cccc(O)c2)C2=C(CCCC2=O)N1 19848370 YBQBCFRFSKVWBR-QFIPXVFZSA-N 395.499 4.626 30 50 GJEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(F)c2)C2=C(CC(C)(C)CC2=O)N1 19536155 XONKKKQGHJJCHW-OAQYLSRUSA-N 397.490 4.916 30 50 GJEA CCC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1772491731 BWZVEHSYJINNGW-MMJASOHGSA-N 386.532 4.657 30 50 GJEA Cc1sc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)c(C#N)c1-c1ccccc1 656599 FFLFWZBWKUBEKL-VQHVLOKHSA-N 379.397 4.748 30 50 GJEA N#Cc1c(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2c1CCCC2 1156233 ODLGHJNZYJCKMO-UHFFFAOYSA-N 393.424 4.919 30 50 GJEA aggregator N#CC(C#N)c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1 808559 XLXIKCWRUHSXKF-UHFFFAOYSA-N 375.229 4.704 30 50 GJEA O=[N+]([O-])c1cccc(-c2ccc(/C=N/n3c(-c4ccccc4)n[nH]c3=S)o2)c1 5450666 JWSXJLJZPZWYTF-UDWIEESQSA-N 391.412 4.658 30 50 GJEA C=CCOc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1 13769993 SGSUXFZKZMDBLD-CYVLTUHYSA-N 381.522 4.695 30 50 GJEA O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 18059341 FAJSYAZYXFWONL-LJQANCHMSA-N 390.826 4.518 30 50 GJEA CC[C@@H]1CCc2c(sc(/N=C/c3ccc(OC)cc3)c2C(=O)NC2CC2)C1 6440590 HSGBFPXPOWWTOZ-JMKVTYIUSA-N 382.529 4.914 30 50 GJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccccc2)cc1 9013428 FWRQXOPINCYDLO-QHCPKHFHSA-N 397.474 4.816 30 50 GJEA CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(C)s2)C2=C(CC(C)(C)CC2=O)N1 4663803 XVBWIKKCCJZGJB-HXUWFJFHSA-N 387.545 4.860 30 50 GJEA COc1ccc2cc([C@H](C#N)OC(=O)OC[C@@H]3O[C@@H]3c3ccccc3)ccc2c1 101351087 HDHFVICVWRKCHQ-FDFHNCONSA-N 389.407 4.706 30 50 GJEA in-vitro CCn1nccc1/C=C1/C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O 253534503 FCJZEZIAZQLHTC-HCEZVUPISA-N 394.559 4.789 30 50 GJEA C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O 31539508 CFLVYJJIZHNITM-NLXMLWGDSA-N 388.548 4.606 30 50 GJEA biogenic,in-vitro COc1cccc(/C=C2\CC/C(=C\c3cccc(OC)c3OC)C2=O)c1OC 4825931 VNKCZJKGJAEOCW-WXUKJITCSA-N 380.440 4.551 30 50 GJEA COc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1COc1ccccc1 17130511 MSRSZOCZYQTKQX-QNGOZBTKSA-N 385.419 4.619 30 50 GJEA C=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1 25759691 MHYWMAUCJNDHPY-QURGRASLSA-N 382.420 4.956 30 50 GJEA Cc1ccc(C#N)c(NC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)n1 2325710833 NYTGDYDBBGLRRY-UHFFFAOYSA-N 395.418 4.596 30 50 GJEA N#Cc1ccccc1CSc1nnc(NC(=O)c2ccccc2Cl)s1 1143430 PQOLMWMHZHWTNP-UHFFFAOYSA-N 386.889 4.608 30 50 GJEA CCOc1ccc2nc(/N=C/c3cc(Br)ccc3O)sc2c1 3210741 DUYMJZRUJQAQJL-GIJQJNRQSA-N 377.263 4.914 30 50 GJEA COc1ccc(/C=N/C2=C/C(=C3\Nc4ccccc4S3)C(=O)C=C2)c(OC)c1 110335990 MYLNIKQVANLAIP-QIPSZGMJSA-N 390.464 4.575 30 50 GJEA Cc1ccc([C@H](CNc2oc(/C=C/c3ccc(F)cc3)nc2C#N)N(C)C)cc1 1775977142 WLSNGRGDWASXNE-LNYGYFNRSA-N 390.462 4.879 30 50 GJEA CCOC(=O)[C@H](C)Sc1nc(Cc2ccccc2)cc(C(F)(F)F)c1C#N 809494 NTSKUDIDTITXLL-LBPRGKRZSA-N 394.418 4.607 30 50 GJEA COc1cc([C@@H]2Nc3cc(C)ccc3NC3=C2C(=O)CC(C)(C)C3)ccc1O 1212199 SCVNESAUZBPKJZ-QFIPXVFZSA-N 378.472 4.931 30 50 GJEA C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2c(c1)Cc1ccccc1-2 4953440 DZSPYCOHBAUCRG-XKZIYDEJSA-N 388.383 4.910 30 50 GJEA Sc1nnc(-c2ccccc2Cl)n1/N=C/c1ccc(Br)cc1 6192634 HJXMQROGCLRICR-GIJQJNRQSA-N 393.697 4.532 30 50 GJEA COc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CCC2 19535778 YDTUIQFXAWKFNS-JOCHJYFZSA-N 395.499 4.539 30 50 GJEA FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[C@H]1CO1 95681785 KGYUZRBIQCDOCN-VKHMYHEASA-N 376.112 4.514 30 50 GJEA in-vitro O=S(=O)(Oc1ccc(/C=N/c2ccc(F)cc2)cc1)c1ccc(Cl)cc1 100413177 JXBAYYCRCVXIKD-LPYMAVHISA-N 389.835 4.997 30 50 GJEA CCOc1cccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)c1 239025430 BPDMYVTUWGEGHQ-UHFFFAOYSA-N 397.522 4.807 30 50 GJEA C=CCn1c(SCc2cnc(Cl)s2)nnc1-c1ccccc1OC 150949177 KKCCAJFNFMCSNT-UHFFFAOYSA-N 378.910 4.542 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]2(C)C1=O 253534554 WEMMMOPGBRUKBZ-UDWYXCNRSA-N 392.543 4.823 30 50 GJEA CC(C)(C)c1ccc(-c2nnc(S)n2/N=C/c2c[nH]c3ccccc23)cc1 2572287 KVZCWDKLPRJXQE-YDZHTSKRSA-N 375.501 4.895 30 50 GJEA O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccs1)c1ccc(Cl)cc1 5595934 PVLZHQSWBMYUJN-KRWDZBQOSA-N 399.855 4.773 30 50 GJEA CC1([C@@H]2[C@H](C#N)C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@]32C)OCCO1 257358847 WTTAQYVBLOAYJF-RDAJNZFISA-N 383.532 4.647 30 50 GJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(C)ccc1C 1133187 IVAFCTRTNBKATM-GJULWVSJSA-N 390.483 4.534 30 50 GJEA Cc1nn(-c2ccccc2)c(C)c1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 20607388 QBWNOWOLKAFVAQ-UHFFFAOYSA-N 388.467 4.617 30 50 GJEA COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C\C(C)=O)[C@@H]1c1ccc(F)cc1 100707972 DVMRNCHNWCMWFX-ATLXZANVSA-N 378.447 4.651 30 50 GJEA Cc1c(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cnn1C 253369581 FEOGWSYHLNRMLI-ZNDLMNKYSA-N 396.575 4.695 30 50 GJEA Cc1ccccc1-c1nc2ccccc2c(=O)n1/N=C/c1c[nH]c2ccccc12 1221236 AIYSZSGCSQWXFK-CVKSISIWSA-N 378.435 4.735 30 50 GJEA CC(C)[C@H]1CN(C)CCN1CC(O)=Nc1c(Cl)cc(Cl)cc1Cl 328594237 DKYWZACVNWLDKX-CQSZACIVSA-N 378.731 4.507 30 50 GJEA Cc1c(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cnn1C 1857741721 FEOGWSYHLNRMLI-AWLNWNOBSA-N 396.575 4.695 30 50 GJEA COc1cccc(-c2cc[n+](CC(=O)c3ccc(-c4ccccc4)cc3)cn2)c1 5671137 RGSGONMCIQTJSH-UHFFFAOYSA-N 381.455 4.595 30 50 GJEA N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCC(N)=O 705802 XKSDANAFOIAXJX-UHFFFAOYSA-N 385.901 4.580 30 50 GJEA C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OCC)cc3)o2)SC1=S 1062751 RFDZIKXOFWSVMI-SFQUDFHCSA-N 399.493 4.511 30 50 GJEA CC(=O)[C@@H](C(=O)Nc1ccc(F)cc1)[C@H](c1ccc2ccccc2c1)C(C#N)C#N 1187587 VEFMLNOKHUKMLJ-DHIUTWEWSA-N 399.425 4.570 30 50 GJEA CCc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1 2284591 NIIUUTLYHSVGNU-KEBDBYFISA-N 377.300 4.985 30 50 GJEA CCOC(=O)[C@H]1C(=O)C=C(c2ccc(CC)cc2)C[C@H]1c1ccccc1OC 253427493 MRCWFNMFHKHUQG-NZQKXSOJSA-N 378.468 4.577 30 50 GJEA CO/N=C(/CSc1ccccc1C(=O)OC)c1ccc(Cl)cc1Cl 4084637 FJMBJZJHKQHYTH-HKWRFOASSA-N 384.284 4.923 30 50 GJEA CCN(CCCNc1cc(C)c(C#N)c2nc3ccccc3n12)c1ccccc1 4624163 HIWZRUOIEZXEGG-UHFFFAOYSA-N 383.499 4.996 30 50 GJEA COc1ccc(OC)c(N/C(C)=C/C(=O)c2ccc(Br)cc2)c1 5454531 WADOOZIFBHXQGC-ZRDIBKRKSA-N 376.250 4.665 30 50 GJEA CC(C)=C1Oc2c(ccc3c2[C@H](c2cccc(OC(F)F)c2)CC(=O)O3)C1=O 217619375 LUPQKUOHLHNLEW-AWEZNQCLSA-N 386.350 4.598 30 50 GJEA biogenic C[C@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H](C)[C@]1(O)C#Cc1ccccc1 239328912 JVERHSPATOGMGT-SXSRJDHOSA-N 381.519 5.127 30 50 GJEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccn1C 5175614 HCBXZHFVYJRAKK-JOCHJYFZSA-N 377.488 4.578 30 50 GJEA COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O 18323064 HSSDNPOFLRIBPT-OAQYLSRUSA-N 394.471 4.631 30 50 GJEA CC1(C)C[C@@](C)(c2ccc(O)cc2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1 216698640 XQENIDJMBLBULC-DEOSSOPVSA-N 394.320 4.559 30 50 GJEA CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@]4(C)[C@H]3CC[C@]21C 257357574 OXWLMZDKQLXEFS-OYFXDJKISA-N 387.520 4.670 30 50 GJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccs2)cc1F 6420783 HORNMTKRCVEWTP-SFHVURJKSA-N 397.427 4.567 30 50 GJEA CC(C)(C)c1ccc(OCCOc2ccc(Cl)cc2/C=N/n2cnnc2)cc1 2962196 RPZLVOGSHVPSNE-DHRITJCHSA-N 398.894 4.569 30 50 GJEA COc1cccc(/C(C)=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1 19808581 KAUPRNYIRXOQNL-ZXVVBBHZSA-N 397.522 4.807 30 50 GJEA C[C@@H]1[C@@H]2CC=C[C@]23[C@H](C(=O)[C@@H]2O[C@]23CCCCOCc2ccccc2)C1(C)C 257358233 SIFZLKWSWHAPRA-HMTSVVNSSA-N 380.528 4.948 30 50 GJEA C=C(C)CN1CCN(c2cc(C(C)C)nc3c(-c4ccccc4)c(C)nn23)CC1 2444120 JSDHKFJHCIBCPA-UHFFFAOYSA-N 389.547 4.526 30 50 GJEA CCc1cccc(CC)c1NC(=O)C[n+]1cn(Cc2ccccc2)c2ccccc21 2532610 TWPCUIXPSIHDOU-UHFFFAOYSA-O 398.530 4.741 30 50 GJEA C[C@@H]1Cc2sc(NC(=O)C[C@@H](n3cccn3)C(F)(F)F)c(C#N)c2[C@H](C)C1 888100892 TXKBRABFAIEEIR-MISXGVKJSA-N 396.438 4.634 30 50 GJEA O=C(/C=C/c1ccccc1OC(=O)c1cc2ccccc2oc1=O)c1ccccc1 4754869 LGYMCMLQHRASQN-CCEZHUSRSA-N 396.398 4.908 30 50 GJEA C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1c(F)c(F)c(F)c(F)c1F 4947247 LLWPCXWMICSHQX-YPXUMCKCSA-N 392.331 4.984 30 50 GJEA C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cc2ccccc2o1 1074353 SDJJTTZLKBYYDT-UHFFFAOYSA-N 375.453 4.852 30 50 GJEA Clc1ccc(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)c(Cl)c1 4610695 KJTNUUBAZSCXBC-NUGSKGIGSA-N 383.242 4.568 30 50 GJEA COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccccc1C(F)(F)F 6166214 KKTOSJFAFWVHSJ-UFFVCSGVSA-N 378.379 4.517 30 50 GJEA CCOc1ccccc1/C=C1\CN(CC)C/C(=C\c2ccccc2OCC)C1=O 25760416 JHLBEGSTEVIEOP-YHARCJFQSA-N 391.511 4.856 30 50 GJEA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@@H](C)C[C@H]4C(C)=O)[C@H]3C[C@@H]3O[C@@]32C1 253502407 PERLHPJYXISCGQ-OSIUYYFXSA-N 388.548 4.543 30 50 GJEA Cc1c(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cnn1C 253508355 FEOGWSYHLNRMLI-SMJZZXNVSA-N 396.575 4.695 30 50 GJEA Cc1ccnc(C)c1N=C(O)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 328595330 RIPCEQJBPABNRO-IBGZPJMESA-N 387.483 4.992 30 50 GJEA N#Cc1ccc(-c2cccc(COC(=O)c3cnc4c(F)cccc4c3)c2)cn1 1875337820 GPJFHWSGUCMXNX-UHFFFAOYSA-N 383.382 4.665 30 50 GJEA O=C(O)c1cc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)o2)ccc1Cl 5017000 JUKFCCXSRMYFQR-KEBDBYFISA-N 385.763 4.652 30 50 GJEA Cn1nccc1C(=O)/C=C\c1ccc(COc2ccc(Cl)cc2Cl)o1 6827527 GVYKITHNVBSZAJ-WAYWQWQTSA-N 377.227 4.795 30 50 GJEA C#CCOC(=O)c1cc(Cl)c(OCc2ccccc2C)c(Br)c1 226340418 OSSNDTXNMKQNAI-UHFFFAOYSA-N 393.664 4.780 30 50 GJEA Cc1ccccc1OCc1nnc(S[C@H]2CC[C@@H](C#N)C2)n1-c1ccccc1 430106400 NJNDJKNPOJTEKR-MJGOQNOKSA-N 390.512 4.939 30 50 GJEA C=C1C(=O)O[C@@H]2[C@H]1CCC1=CCC[C@](C)(C1)[C@H]2OCOCC[Si](C)(C)C 169833462 PZUBRFJGQRFMIK-YOUFYPILSA-N 378.585 4.692 30 50 GJEA Cc1cc(C(F)(F)F)nc(/N=C(\N)Nc2ccc(Oc3ccccc3)cc2)n1 17885330 VSAVIAYVCDDJNV-UHFFFAOYSA-N 387.365 4.654 30 50 GJEA N#Cc1c(N)nc(-c2ccc(Oc3ccc(Cl)c(F)c3)cc2)c(C#N)c1C#N 20405351 UBXJRKJEALPURY-UHFFFAOYSA-N 389.777 4.531 30 50 GJEA N#Cc1ccc(-c2ccccc2)nc1SCC(=O)c1cc2ccccc2oc1=O 623068 PSHLFTMJJZRDTR-UHFFFAOYSA-N 398.443 4.702 30 50 GJEA CCOc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccccc1Cl)C2 6819483 YXPCUTASEUXWOE-RHSMWYFYSA-N 395.886 4.743 30 50 GJEA CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1OC(=O)c1ccccc1 1089631 AURDTQQEKOMLAJ-UHFFFAOYSA-N 381.472 4.637 30 50 GJEA CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 27547402 IMIKSAMUOQGTFL-OAQYLSRUSA-N 394.421 4.571 30 50 GJEA C[C@@H]1[C@@H]2CC=C[C@]23[C@H](C(=O)[C@@H]2O[C@@]23CCCCOCc2ccccc2)C1(C)C 257358232 SIFZLKWSWHAPRA-GYTYAFQLSA-N 380.528 4.948 30 50 GJEA CCn1nccc1/C=C1\C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 1857525404 ZZCLFVCHZVPTRZ-LSFLRSDISA-N 396.575 4.869 30 50 GJEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1 4813252 IBBXVTJYZBXGRO-JOCHJYFZSA-N 399.446 4.787 30 50 GJEA CSc1ccc(/C=N/n2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)cc1 5690097 XBZMYULTHIFOEX-UDWIEESQSA-N 384.530 4.999 30 50 GJEA COc1cccc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)c1OC 15016568 HMAWJZVNJQLQCO-YBEGLDIGSA-N 388.876 4.557 30 50 GJEA CC[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc4c(c3)OCO4)c2C#N)C1 650197 ZRHQPFOBLVKMHP-LJLILKBBSA-N 380.469 4.515 30 50 GJEA C=CCN1C(=O)/C(=C/c2ccccc2OCCOc2ccccc2)SC1=S 2993845 NEULLBONMOLXIG-CYVLTUHYSA-N 397.521 4.532 30 50 GJEA N#Cc1ccc(CSc2nnc(Cc3cccs3)n2Cc2ccco2)cc1 4196246 HYHCSMHOCPTOLR-UHFFFAOYSA-N 392.509 4.736 30 50 GJEA COc1ccc(CCN(C)CCC[C@](C)(C#N)c2ccccc2C)cc1OC 5712021 IPQKKTQVIYRCQT-XMMPIXPASA-N 380.532 4.748 30 50 GJEA CN(C)c1ccc(/C=C/C(=O)c2ccc(NC(=O)/C=C/c3ccco3)cc2)cc1 4749468 CLNMVBGTWLQMMT-AEQQXRABSA-N 386.451 4.894 30 50 GJEA Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(F)c2)c1 5409156 KXDXBVSSTKBDQJ-OAQYLSRUSA-N 387.410 4.917 30 50 GJEA C=CCCC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 36914705 MRJFPZWLOJOINV-HSZRJFAPSA-N 379.456 4.725 30 50 GJEA in-vitro CC[C@H](c1cccnc1)N(C)C(=O)c1ccc(-c2nc(C)c(C)cc2C#N)cc1 584895433 SVOACLPENZZBOJ-JOCHJYFZSA-N 384.483 4.855 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(F)cccc1Cl 629504 ZDFVJKKHNGGLRT-IBGZPJMESA-N 391.870 4.646 30 50 GJEA Cc1ccc(CN2CCN(/N=C/c3ccc(Cl)c(Cl)c3)CC2)c(C)c1 25329218 XLWMECIDVSSEQH-YDZHTSKRSA-N 376.331 4.762 30 50 GJEA COc1ccc(/C(O)=N/[C@H](C)[C@H](c2ccccc2Cl)n2cccn2)c(F)c1 328591695 PRYGLSCWPHWHFK-BFUOFWGJSA-N 387.842 4.667 30 50 GJEA COc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1 100349747 SDOJEVDHWSBMOS-CAOOACKPSA-N 385.055 4.676 30 50 GJEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/N=C(/O)[C@@H]1C[C@@H]1c1cccc2ccccc12 330285880 ZJHAPFSMCYLUHG-JFYQVNSESA-N 389.499 4.780 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118935639 IEHDXOQKCITCEQ-CWFOGVEMSA-N 396.575 4.695 30 50 GJEA N#Cc1cc(Cl)c(NC(=O)N[C@@H](CCCO)c2ccccc2)c(Cl)c1 170597326 YWHHLIKZCVPMGW-INIZCTEOSA-N 378.259 4.500 30 50 GJEA C[S@@](=O)C1(C/N=C(O)/C=C/c2ccc(-c3ccc(F)cc3)s2)CCC1 328598566 NGNOIISYYAWDPN-GVODCENMSA-N 377.506 4.825 30 50 GJEA CSc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 4914907 WHNFJXFESMJTMB-YJBOKZPZSA-N 381.472 4.552 30 50 GJEA Cc1c(/C=C2\C[C@@]3(C)[C@@H](CC[C@@H]4[C@H]5CC[C@H](O)[C@@]5(C)CC[C@H]43)CC2=O)cnn1C 253505336 HGOFOKBAWUKDED-ZTXWABQHSA-N 396.575 4.695 30 50 GJEA CC1(C)C[C@@]2(C[C@@H]2/C(O)=N/Cc2cc(O)nc3ccccc23)c2ccccc2O1 328602565 CCPIZBXGYRXDAV-KOSHJBKYSA-N 388.467 4.916 30 50 GJEA C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1cccc(Cl)c1 1076959 JBECKDHMLAWRHD-UHFFFAOYSA-N 399.903 4.768 30 50 GJEA C=CCC(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 11879915 UNKYIVWXDVESTB-IBGZPJMESA-N 387.483 4.588 30 50 GJEA COCc1cccc(CNc2oc(COc3ccc(Cl)cc3)nc2C#N)c1 1775975159 FLCPYDLCQGNJSC-UHFFFAOYSA-N 383.835 4.537 30 50 GJEA CCn1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)n1 1857525414 FIYXFGTYJVDMTO-MKLYOYHTSA-N 394.559 4.789 30 50 GJEA CC(C)Sc1nnc(N2C(=O)C[C@H](c3ccccc3)C3=C2CCCC3=O)s1 1445787 YGMCTIUIJGEXTE-CQSZACIVSA-N 399.541 4.566 30 50 GJEA C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1cccc(C)c1 1112524 WTICIKVYIAXXPK-UHFFFAOYSA-N 392.528 4.733 30 50 GJEA Cc1ccc(N2CCN(/N=C/c3cccc(OCc4ccccc4)c3)CC2)cc1 1743446 DWQHSCCDJQWMGV-LGUFXXKBSA-N 385.511 4.730 30 50 GJEA CCOc1ccc(/C=C2/C(=O)C(C(=O)OC)=C(C)N2c2ccc(Cl)cc2)cc1 32639554 QPUFAYFNZXOOIP-UYRXBGFRSA-N 397.858 4.616 30 50 GJEA CSc1ccc(C=Nn2c(S)nnc2-c2ccc(C(C)(C)C)cc2)cc1 239038557 DLDRECSRDVAEKT-UHFFFAOYSA-N 382.558 5.135 30 50 GJEA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC(=O)[C@@]12C 257347721 RMEZJKHOZLUOHB-OEWZNETNSA-N 388.548 4.606 30 50 GJEA CC[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc4c(c3)OCO4)c2C#N)C1 650200 ZRHQPFOBLVKMHP-OQHXTRMZSA-N 380.469 4.515 30 50 GJEA CCN(CC)c1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)cc1 2318297 SVAINSYTTPFKCC-FYJGNVAPSA-N 385.924 4.616 30 50 GJEA COc1cc([C@H](C#N)N2N=C(c3ccccc3)C[C@H]2c2ccccc2)ccc1O 4558010 LDPSJDUBOPDQBV-VXKWHMMOSA-N 383.451 4.817 30 50 GJEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(C)cc2)C[C@@H]1c1ccc(F)cc1Cl 241132945 JNMRNMRQZPAKRD-NQIIRXRSSA-N 386.850 5.107 30 50 GJEA C[C@H](/N=C(/O)Cc1cccc([N+](=O)[O-])c1)[C@@H](c1ccccc1Cl)n1cccn1 328591625 BDAIWROIFOBPGB-XOBRGWDASA-N 398.850 4.622 30 50 GJEA COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1 4794499 OFGWVCYNRCAZNO-JOCHJYFZSA-N 391.467 4.667 30 50 GJEA COc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3ccccc3O)n2)cc1 4947434 UPFAVXFQAFZFNQ-PCLIKHOPSA-N 396.450 4.971 30 50 GJEA CCn1cc(/C=N/c2sccc2C(=O)NCc2ccco2)c2ccccc21 6395912 JLCQGOCEMDOOSK-FSJBWODESA-N 377.469 4.996 30 50 GJEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1Cl 18202666 MAOSEDIKILDJNI-QGZVFWFLSA-N 394.298 4.915 30 50 GJEA C[C@H]1CC/C(=C\c2cccc3c2OCO3)C(=O)/C1=C/c1cccc2c1OCO2 102265914 FSZSKZPBBDNRLI-YMLKYSOESA-N 376.408 4.610 30 50 GJEA C#CCCC1(CCC(=O)N2CCCC[C@H]2c2nc(-c3ccccn3)cs2)N=N1 2325886906 NGLMLSOFNXUKHD-SFHVURJKSA-N 393.516 4.614 30 50 GJEA Cc1cc([C@H]2CCCN2C(=O)c2cccc(-c3nc(C)c(C)cc3C#N)c2)on1 584902518 FXOYBPFQWJNMMD-HXUWFJFHSA-N 386.455 4.511 30 50 GJEA O=C(NCc1cc(F)ccc1OC(F)F)c1cc(C(F)(F)F)ccc1F 1461846616 VTJAHGSNAQOEND-UHFFFAOYSA-N 381.247 4.515 30 50 GJEA C=C(C)CNC(=S)Nc1sc2c(c1C(=O)OCC)CC[C@@H](C(C)(C)C)C2 985782 OGDIEMHNSFULNB-CYBMUJFWSA-N 394.606 4.938 30 50 GJEA C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)[C@H](C)CCc4ccco4)[C@H]3C[C@@H]12 253389814 KZISYGGODUZFQO-VGNWFYMRSA-N 385.548 4.847 30 50 GJEA biogenic CN(/N=C\c1ccccc1O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 4977378 RDLGCEMAXRKZSE-UQQQWYQISA-N 380.451 4.987 30 50 GJEA O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccccc1)C1=C(N2)c2ccccc2C1=O 18191450 BNDQYLKVTPGPEK-AOMKIAJQSA-N 393.442 4.975 30 50 GJEA O=[N+]([O-])c1cc(/C=N/Nc2nc3ccccc3nc2C(F)(F)F)ccc1Cl 5519431 MXTQWHYNTQWXDD-ODCIPOBUSA-N 395.728 4.656 30 50 GJEA Cc1nc(COc2cccc(/C(O)=N/[C@@H]3CC[C@@H](N4CCCCC4)C3)c2)cs1 328589995 SQYWQLRCLMDDRL-UYAOXDASSA-N 399.560 4.742 30 50 GJEA COc1cccc2c1CC/C(=C\c1cccc(I)c1)C2=O 5102763 MWZFCNHHEWSXAP-JLHYYAGUSA-N 390.220 4.512 30 50 GJEA C=CCn1c(CN(C)C[C@@H]2CC=CCC2)nnc1SCc1cccc(F)c1 14977304 FAJQZQIWRUAINE-QGZVFWFLSA-N 386.540 4.684 30 50 GJEA CC(C)=NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21 22023396 VFXSPGOHUMZNDD-UHFFFAOYSA-N 381.911 4.513 30 50 GJEA CCn1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cn1 118928053 PWQGLTOZXWPJJS-RPDKCHTCSA-N 394.559 4.789 30 50 GJEA Cc1onc(-c2ccccc2)c1C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 647623 WBMFCSWUYHUKII-LBPRGKRZSA-N 377.469 4.960 30 50 GJEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)cc1)Nc1ccccc1-2 2878466 URNOUNBWWSJXPP-KRWDZBQOSA-N 382.876 4.973 30 50 GJEA CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 9334896 UMMXHDYYNUEJMI-LJQANCHMSA-N 399.874 4.727 30 50 GJEA CC1(C)OB(c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)OC1(C)C 303244810 JXASGTYWJGICQR-UHFFFAOYSA-N 379.092 4.872 30 50 GJEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1Cl 17993322 MAOSEDIKILDJNI-KRWDZBQOSA-N 394.298 4.915 30 50 GJEA Cc1c(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C 118934158 FEOGWSYHLNRMLI-VMEUJQEFSA-N 396.575 4.695 30 50 GJEA COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/[C@@H](C)c1ccc(C)o1 328603958 HUQXBOOEQJKJJH-QYWGDWMGSA-N 395.459 4.578 30 50 GJEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(F)(F)F)cc2)c1 5900784 AKHMEJKNMRJGOR-SSDVNMTOSA-N 392.406 4.907 30 50 GJEA Sc1nnc(-c2ccc(Cl)cc2)n1N=Cc1cccc(Br)c1 252429473 SPPPJEXGXLUVSZ-UHFFFAOYSA-N 393.697 4.532 30 50 GJEA N#Cc1nc(-c2ccco2)oc1NC[C@@H](c1ccc(Cl)cc1)N1CCCC1 1775976896 RCNJUJLXOOYEMQ-KRWDZBQOSA-N 382.851 4.709 30 50 GJEA C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1cccs1 2422364 IPRBNSZEKWHVFG-UHFFFAOYSA-N 384.530 4.540 30 50 GJEA O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 5491355 YLKOBVNYPQWUOJ-IBGZPJMESA-N 390.826 4.518 30 50 GJEA C#CC(CC)(CC)NC(=O)c1cc(-c2ccccn2)nc2ccc(Cl)cc12 1073759 UJCSDTGAXACTCP-UHFFFAOYSA-N 377.875 4.872 30 50 GJEA C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccccc3)cc2)SC1=S 2993446 YRIIRAZAFPOBLJ-CYVLTUHYSA-N 397.521 4.532 30 50 GJEA COc1ccc(C(=O)/C=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1OC 4807433 FQVBOCSQJHHEES-VQHVLOKHSA-N 379.368 4.768 30 50 GJEA COc1cc([C@H]2Nc3cc(C)ccc3NC3=C2C(=O)CC(C)(C)C3)ccc1O 1212202 SCVNESAUZBPKJZ-JOCHJYFZSA-N 378.472 4.931 30 50 GJEA Clc1ccc(COc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)cc1 2977247 QJCGUJFZAZMARY-QPJQQBGISA-N 381.650 4.700 30 50 GJEA Cc1c(-c2ccccc2)oc2c(C(=O)N[C@@H]3CCCC[C@@H]3C#N)cccc2c1=O 855556444 XNHODCFHIPIMLU-YLJYHZDGSA-N 386.451 4.581 30 50 GJEA C(=N/N/C(=N\c1ccccc1)c1nc2ccccc2[nH]1)\c1c[nH]c2ccccc12 4844946 RDCZGPCUBXNSKF-MFKUBSTISA-N 378.439 4.746 30 50 GJEA COc1ccc2c(c1)CCC/C2=N\OC(=O)c1cc(SC)ccc1Cl 20075593 TXEFNKXBLYMPJO-DYTRJAOYSA-N 375.877 4.968 30 50 GJEA O=C1C[C@@H](c2ccco2)CC2=C1[C@H]1c3ccccc3C(=O)N1c1ccccc1N2 795710 IIALNEPCMBWVKM-LFVRLGFBSA-N 382.419 4.807 30 50 GJEA CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc([N+](=O)[O-])c1 1022474 FKQZCAOBKRTYCO-UHFFFAOYSA-N 395.455 4.995 30 50 GJEA CCOC(=O)[C@H]1C(=O)C=C(c2ccc(C)cc2)C[C@H]1c1ccc(F)cc1Cl 241132944 JNMRNMRQZPAKRD-GHTZIAJQSA-N 386.850 5.107 30 50 GJEA Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccc(C(C)(C)C)cc1)CCCC3 4178637 GLZWTDUHXUFBLO-YDZHTSKRSA-N 379.529 4.825 30 50 GJEA CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cn1 245239678 LNURYWGKYJSNOL-PHADJNMLSA-N 396.575 4.869 30 50 GJEA CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 1229583 SVNQDNDWZNYOCI-KRWDZBQOSA-N 394.298 4.913 30 50 GJEA CCOC(=O)[C@H]1C(=O)C=C(c2ccc(C)cc2)C[C@@H]1c1ccc(F)cc1Cl 241132947 JNMRNMRQZPAKRD-WIYYLYMNSA-N 386.850 5.107 30 50 GJEA COc1cccc(OC)c1/C=C1\CC/C(=C\c2c(OC)cccc2OC)C1=O 2549081 MMOJSENZVNQVKU-WXUKJITCSA-N 380.440 4.551 30 50 GJEA Clc1ccc(C=NN2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1 238937208 UFRLNPZBGTZJEO-UHFFFAOYSA-N 382.722 4.799 30 50 GJEA COc1ccc(OC)c(/C=C2\CCC/C(=C\c3cc(OC)ccc3OC)C2=O)c1 4472561 JCWLEVUCPKGMBT-UNZYHPAISA-N 394.467 4.941 30 50 GJEA N#Cc1c(NC(=O)CCN2CC[C@H]2c2ccc(Cl)cc2)sc2c1CCC2 253417228 ANAACAFNWBNULE-KRWDZBQOSA-N 385.920 4.537 30 50 GJEA C[C@@H]1C[C@H]1c1nc(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1 1775975002 AUGCUSCSUQZTRD-WIYYLYMNSA-N 398.510 4.581 30 50 GJEA C[C@@H]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2C#N)C1 687022 IOTWFZOYUHCKRX-SECBINFHSA-N 375.837 4.558 30 50 GJEA Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1ccc(Br)cc1 2335260 KOBOKDJGTWNSBU-GIJQJNRQSA-N 393.697 4.532 30 50 GJEA CCOC(=O)CCCSc1nc2c(c(C(F)(F)F)c1C#N)C[C@H](C)CC2 2863367 ZAZMPEZUEMKGHN-LLVKDONJSA-N 386.439 4.532 30 50 GJEA CCN(CC)c1ccc(/C=N/Nc2cc(C)nc3ccc(OC)cc23)c(O)c1 4991964 AQZGUIZSRQHHMD-OEAKJJBVSA-N 378.476 4.550 30 50 GJEA COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(C(F)(F)F)cc1 6166205 AFMQRGSDKCZJRK-UFFVCSGVSA-N 378.379 4.517 30 50 GJEA O[C@@H](c1ccccc1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 100293408 PPDYSFHQEPJGNG-YUMQZZPRSA-N 392.164 4.755 30 50 GJEA C=CCOc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1OC 16196194 ISGPFCCARCUJCG-UYRXBGFRSA-N 397.521 4.661 30 50 GJEA CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=C(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]21C 257358838 WSQHRDKBZHNHHA-FFHAWZQRSA-N 386.532 4.799 30 50 GJEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2)C[C@@H]1c1ccc(Br)cc1 719749 MRWBTWFATINAKT-QUCCMNQESA-N 399.284 4.768 30 50 GJEA C=C(C)COc1ccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1 1193749 BTMNCISIQGOPFO-WQRHYEAKSA-N 398.256 4.749 30 50 GJEA C=CCOc1c(Br)cc(CN[C@@H](C)c2ccccc2)cc1OC 2863711 UJOYCJHNNZPPHR-AWEZNQCLSA-N 376.294 4.873 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1Cl 19536708 AZPYQOUGMTUGOY-MRXNPFEDSA-N 380.271 4.524 30 50 GJEA N#Cc1cc(CN2CCC(c3nc4cc(F)ccc4s3)CC2)cnc1Cl 2325756458 QTGGPZSPXGKRIR-UHFFFAOYSA-N 386.883 4.735 30 50 GJEA O=C1C[C@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 4915888 MALNGCUCZNJQGF-TZMCWYRMSA-N 391.414 4.771 30 50 GJEA O=C1C(Cl)=C(Nc2ccc(F)cc2)C(=O)C(Cl)=C1Nc1ccc(F)cc1 2143484 MCKLEHVXFDTABK-UHFFFAOYSA-N 395.192 4.541 30 50 GJEA CC[C@H](C)c1ccc(OCCOc2ccc(Cl)cc2/C=N/n2cnnc2)cc1 2878748 DLQFXDYTUCWLFI-WJNWYLSZSA-N 398.894 4.785 30 50 GJEA O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/c2ccc(OC(F)(F)F)cc2)c1 6505942 LKFJJUNUWMGBJE-ODCIPOBUSA-N 376.237 4.845 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1Cl 19314902 IYCJXSKYYFLVJV-QGZVFWFLSA-N 380.271 4.524 30 50 GJEA C[C@H]1CCc2c(sc(NC(=O)COc3cccc4ccccc34)c2C#N)C1 5013066 JMOYWWOTTUCMRN-AWEZNQCLSA-N 376.481 4.915 30 50 GJEA CC1(C)CC[C@@H]2C[C@H](/N=C(/O)C(C)(C)S(=O)(=O)C3CC3)c3cccc1c32 328800178 IAHXOSMBOAOERN-DYVFJYSZSA-N 375.534 4.599 30 50 GJEA CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccccc2Cl)o1 2790820 NJNVYPAYTROFHI-DNTJNYDQSA-N 398.822 4.645 30 50 GJEA CC1=C/C(=N\N=C2\N=C(O)[C@@H](CC(=O)Nc3ccccc3)S2)CC(C)(C)C1 5102167 GWPPJMWKLYZPKC-LGVXEURYSA-N 384.505 4.565 30 50 GJEA C=CCOc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc1OCC=C 2081076 RKRKNIKJZWXVMD-AQTBWJFISA-N 395.842 4.814 30 50 GJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@@H]2c2ccccc2F)cc1 17027231 BWHXQLSFXWEELI-OAQYLSRUSA-N 387.410 4.917 30 50 GJEA CCCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)NC(=S)[C@H]2C#N)cc1 22591743 RYLDUYOQSSLHHW-QFBILLFUSA-N 382.529 4.663 30 50 GJEA CC(C)(C)C(=O)[C@@H]1[C@H](c2ccccc2F)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 229813081 NWFHFVVSRPURLP-FKBYEOEOSA-N 399.469 4.968 30 50 GJEA CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857621924 RQZAXGRLVPAYTJ-GZALSSPOSA-N 384.516 4.575 30 50 GJEA CC1(C)CC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccs2)C(=O)C1 703591 DJFUACMCJHXMEC-UHFFFAOYSA-N 376.481 4.942 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(C)c(Cl)c1 20109971 TWFKOTXXISPGKI-LJQANCHMSA-N 393.870 4.780 30 50 GJEA C(=N\Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)\c1ccc2c(c1)OCO2 32603883 WYBFHVLXBCOOKC-MYYYXRDXSA-N 394.434 4.985 30 50 GJEA Cc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1/N=C/c1ccncc1 4531785 ZCLCXNPVLVUMFN-CIAFOILYSA-N 377.360 4.701 30 50 GJEA CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1OC 9329514 YXYSQLMIJNDCNE-NRFANRHFSA-N 393.483 4.854 30 50 GJEA Cc1c(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cnn1C 245238692 YXWCFPYLJKIHKI-NCDQAWDCSA-N 390.531 4.765 30 50 GJEA biogenic CCOc1ccc(/C=C2\CN(CC)C/C(=C\c3ccc(OCC)cc3)C2=O)cc1 20470058 HPADWTBMLJTJPT-YHARCJFQSA-N 391.511 4.856 30 50 GJEA CC1(C)C(O)=Nc2cc(C(O)=Nc3cccc(Cl)c3N3CCOCC3)ccc21 328705070 PCLANJLFMIZDNN-UHFFFAOYSA-N 399.878 4.692 30 50 GJEA C=CCOc1c(Br)cc(CN[C@H](C)c2ccccc2)cc1OC 2863712 UJOYCJHNNZPPHR-CQSZACIVSA-N 376.294 4.873 30 50 GJEA CCc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1 6819503 WLLIDISGMFNDNF-SJLPKXTDSA-N 379.887 4.907 30 50 GJEA N#CCCC[C@@H](NC(=O)N1CCC(c2ccc(C#N)cc2)CC1)c1ccccc1 895042145 QYVQAJQMEIPQEZ-HSZRJFAPSA-N 386.499 4.882 30 50 GJEA C/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S1)C(C)(C)C 5101607 ZUHFQICKOBFATG-IMRMQAIZSA-N 380.901 4.519 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O 253503690 ACQJQYXDUPWECK-AUIFCQRFSA-N 394.559 4.615 30 50 GJEA biogenic C=CCSc1nnc([C@@H]2CCCN(C/C(Cl)=C/c3ccccc3)C2)n1C 14956788 GSWGMEPPSZMBEO-GFWHJHDHSA-N 388.968 4.553 30 50 GJEA CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2OC)C[C@@H]1c1ccc(CC)cc1 170618900 FKNFFENXZNCHTK-NFBKMPQASA-N 378.468 4.577 30 50 GJEA CCn1nccc1/C=C1\C[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118921931 ZZCLFVCHZVPTRZ-NOIJJOMZSA-N 396.575 4.869 30 50 GJEA CNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 21722101 DNLIFXKJSHIGJF-OAQYLSRUSA-N 375.472 4.642 30 50 GJEA CC(C)(O)C#Cc1ccc(CN2CCC(c3[nH]ncc3-c3ccccc3)CC2)cc1 11784486 QBCGKEWZTQTGOX-UHFFFAOYSA-N 399.538 4.579 30 50 GJEA COc1ccc(OC)c(/C=C/C(=O)c2cc(Br)cc(Cl)c2O)c1 48057016 DSZGHHVLKZLGGS-HWKANZROSA-N 397.652 4.721 30 50 GJEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1csc2nc(-c3cccc(OC)c3)cn12 214854608 DMSHFFYVWKBBTG-RDJZCZTQSA-N 393.512 4.807 30 50 GJEA COc1ccc(CCN(C)CCC[C@@]2(C#N)CCCc3ccccc32)cc1OC 4486599 MJJVHEUNIGLTQZ-RUZDIDTESA-N 392.543 4.756 30 50 GJEA CCn1cc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cn1 253534538 PWQGLTOZXWPJJS-ILYQVXLNSA-N 394.559 4.789 30 50 GJEA Cc1ccc(N2CCC[C@H](/N=C(/O)C3(Sc4ccccc4)CCCC3)C2)nn1 329641770 ZWLYERFSCMUQMI-SFHVURJKSA-N 396.560 4.815 30 50 GJEA CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 1193304 KLWGSWJBENAPAX-JOCHJYFZSA-N 378.447 4.989 30 50 GJEA Nc1c(/C(O)=N/c2nnc(-c3ccccc3)s2)sc2nc3c(cc12)CCC3 5905904 CPMXPBJYPBJCQH-UHFFFAOYSA-N 393.497 4.522 30 50 GJEA CCOc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1Cl)C2 6819485 YXPCUTASEUXWOE-WMLDXEAASA-N 395.886 4.743 30 50 GJEA FC(F)(F)c1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1 19825909 RHIGLFGMZRGBHA-ZMOGYAJESA-N 381.829 4.511 30 50 GJEA CCOc1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1 252429489 UXCILHKQXKKNLU-UHFFFAOYSA-N 393.299 4.822 30 50 GJEA C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O 1157634 XUCGKSVSJJMVQE-DHDCSXOGSA-N 378.236 4.923 30 50 GJEA CCCCc1[nH]c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc1C 4632123 KVOSNUYFHXVFPS-UHFFFAOYSA-N 388.562 4.604 30 50 GJEA Cc1ccc(-c2cc(NC(=O)Nc3ccccc3SC[C@H](C)C#N)[nH]n2)o1 225852700 SFVNKGLJIXCDGX-GFCCVEGCSA-N 381.461 4.874 30 50 GJEA O=C1Oc2ccccc2C(=O)/C1=C\Nc1ccc2nc(C3CCCCC3)[nH]c2c1 828327438 SPYSJPHKNJBRCK-GHRIWEEISA-N 387.439 4.708 30 50 GJEA Cc1ccccc1-c1nc(C#N)c(NC[C@@H](c2ccc(Cl)cc2)N(C)C)o1 1775975326 AASCIQAWRIKVGX-IBGZPJMESA-N 380.879 4.890 30 50 GJEA Cc1cc(-c2ccccc2)nc(N/N=C/c2c(F)c(F)c(F)c(F)c2F)n1 4595756 BJTUSAPLVJPOQA-KTZMUZOWSA-N 378.304 4.594 30 50 GJEA CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1 18116758 UQYTUQLHBLGTEU-QFIPXVFZSA-N 389.499 4.881 30 50 GJEA CCCOc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1 19849122 PQESZVMKWRVOIM-LGUFXXKBSA-N 387.527 4.780 30 50 GJEA CCc1c(C#N)c(N)nc(SCC(=O)c2ccc(-c3ccccc3)cc2)c1C#N 20840966 XCLURAJACVVRPK-UHFFFAOYSA-N 398.491 4.612 30 50 GJEA O=C(/C(=C/Nc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F)c1ccco1 100862326 NNXPYIFFBABCOY-FLIBITNWSA-N 377.240 4.609 30 50 GJEA CCn1nccc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O 253534563 ZZCLFVCHZVPTRZ-UAJRSWCBSA-N 396.575 4.869 30 50 GJEA C(=N/n1cnnc1)\c1ccc(OCCOc2ccc(C3CCCCC3)cc2)cc1 2968751 QXMZEJBZBKWHOH-WGOQTCKBSA-N 390.487 4.666 30 50 GJEA COc1ccc2ccccc2c1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1 6093359 LDROVQZRMYUSED-WSDLNYQXSA-N 394.887 4.931 30 50 GJEA CC(C)(C)C(=O)[C@@H]1[C@H](c2ccccc2)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N12 16037408 BFKBPYMBHZFZPB-FKBYEOEOSA-N 381.479 4.703 30 50 GJEA N#Cc1ccc(-c2c(-c3ccccc3)ncn2Cc2cn3ccsc3n2)cc1 65467710 VPWAADUMULDSLV-UHFFFAOYSA-N 381.464 4.846 30 50 GJEA Cc1c(/C=C2/C[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CC[C@H]5O)[C@@H]4CC[C@@H]3CC2=O)cnn1C 118916360 HGOFOKBAWUKDED-PRXCHCSOSA-N 396.575 4.695 30 50 GJEA Cc1ccc(S(=O)(=O)N/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1 2325809632 RBWPZTPABNUETE-HZHRSRAPSA-N 386.561 4.902 30 50 GJEA Cc1cc(C)c(C#N)c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1 893585 WWVYZIXSOIBRKD-UHFFFAOYSA-N 399.825 4.973 30 50 GJEA CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N1 19285975 KINQJKHMTKUAFW-SFHVURJKSA-N 394.298 4.913 30 50 GJEA C#CCN(Cc1nc(-c2ccc(OC)c(C)c2OC)oc1C)C1CCCCC1 20908767 ZRMGZRGNKIHLOZ-UHFFFAOYSA-N 382.504 4.744 30 50 GJEA CC1=C[C@@H](c2ccccc2)N2N=C(/N=C(O)/C=C/c3ccc(Cl)cc3)NC2=N1 1111813 AUOOQGYZEJTKNY-PEKVBPLLSA-N 391.862 4.501 30 50 GJEA CC[C@@H](C)c1ccccc1OCCn1cc(/C=N/n2cnnc2)c2ccccc21 5092494 AWFKKQNUEFMAMA-WGFYCLKKSA-N 387.487 4.708 30 50 GJEA O=C1N/C(=N\c2ccc(Br)cc2)S[C@@H]1Cc1ccccc1Cl 13582655 MACOJAMHJFIDRF-CQSZACIVSA-N 395.709 4.564 30 50 GJEA Cc1c(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cnn1C 252634125 WKIGFFFJAUQISK-IXNRHPEOSA-N 394.559 4.615 30 50 GJEA biogenic COC(=O)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3ccc4nc(C)ccc4c32)cc1 4184927 PMOYQRUNVJBSRB-QFIPXVFZSA-N 398.462 4.894 30 50 GJEA Cn1cc(C(=O)/C=C/c2ccc(COc3cccc(Cl)c3Cl)o2)cn1 6925526 JGNCYZZZIGUYHO-BQYQJAHWSA-N 377.227 4.795 30 50 GJEA CCSc1nc(-c2cc(OC)c(OC)c(OC)c2)c2c(c1C#N)CCCC2 622605 LLLUXKZNNOMCGF-UHFFFAOYSA-N 384.501 4.637 30 50 GJEA O=C(Nc1ccccc1Cl)OCC#CCOC(=O)Nc1ccccc1Cl 1555845 HXPBTWGINPGHPR-UHFFFAOYSA-N 393.226 4.794 30 50 GJEA Cc1ccccc1C(=O)O/N=C1\CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4085547 KDGAEPGEQCZROO-AXNLMSORSA-N 397.387 4.682 30 50 GJEA CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cn1 118928065 LNURYWGKYJSNOL-DCUGFLGPSA-N 396.575 4.869 30 50 GJEA O=C(/C=C/Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Br)cc1 1215630 PUGZFICHCOXXMA-BQYQJAHWSA-N 381.613 4.819 30 50 GJEA Cc1ccc(COc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)cc1 2509140 YNFKVBWAKHVVPR-HZHRSRAPSA-N 375.497 4.895 30 50 GJEA CCCCCOc1ccc(/C=N/n2c(S)nnc2-c2ccc(F)cc2)cc1 5866130 MFYCMGVDBWZSOK-HYARGMPZSA-N 384.480 4.824 30 50 GJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(F)cc2)cc1 17160993 GNJGXFWSKDZDRD-HXUWFJFHSA-N 391.398 4.506 30 50 GJEA CCc1coc(N=C(O)[C@H]2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2)n1 328590300 FZKXWOCHAKOXBM-LBPRGKRZSA-N 396.274 4.684 30 50 GJEA COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3ccc(F)cc3)[C@@H]1CC2 4577965 LXNDLNJERAGOBV-BUSFYLHUSA-N 378.447 4.651 30 50 GJEA CC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc(C(C)C)cc1 849070 UMKWOXSCTDXNSH-LJQANCHMSA-N 392.480 4.909 30 50 GJEA N#Cc1cc([N+](=O)[O-])ccc1NCCc1csc(-c2cccc(Cl)c2)n1 4051071 XWGCJTHDTKHJBD-UHFFFAOYSA-N 384.848 4.898 30 50 GJEA CC(C)(C)c1cc(/C=N/N2CCN(c3ccccn3)CC2)cc(C(C)(C)C)c1O 5379818 WFONEDKIQPFLDD-YZSQISJMSA-N 394.563 4.538 30 50 GJEA N/C(=N/c1nc(C(F)(F)F)cc(C(F)(F)F)n1)Nc1cccc2ccccc12 5932528 GPUJSAQRCXKHRX-UHFFFAOYSA-N 399.298 4.726 30 50 GJEA CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(F)c2)C2=C(CCCC2=O)N1 19536323 WMORBABSTMFSBY-NRFANRHFSA-N 383.463 4.670 30 50 GJEA COc1ccc(CNC2=C(C(=S)Nc3ccccc3)C(=O)CC(C)(C)C2)cc1 100139912 ZKLMWGIWHXLPSH-UHFFFAOYSA-N 394.540 4.868 30 50 GJEA Cc1[nH]c(=S)c(C#N)c2c1[C@]1(C)CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@]43C)[C@@H]1C2 239302877 FTBSKEZGWHIGHJ-YITPRJIBSA-N 394.584 5.262 30 50 GJEA COc1ccc([C@@H]2[C@H]3CCc4ccc(OC)cc4C3=NN2/C(C)=C/C(C)=O)cc1 4472590 NNXKGGWWJYERMP-HGSJELCMSA-N 390.483 4.520 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]32)CC1=O 253505534 YRSVSKDJZCUHAF-HBACDGIHSA-N 396.575 4.695 30 50 GJEA CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253529931 RQZAXGRLVPAYTJ-RHUQJQGUSA-N 384.516 4.575 30 50 GJEA CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2C)C2=C(CCCC2=O)N1 1213383 WYADDMYTBUPERL-QHCPKHFHSA-N 387.479 4.706 30 50 GJEA COc1cccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c1 629477 CQNAPMRRHKLPAL-UHFFFAOYSA-N 379.500 4.668 30 50 GJEA COc1c(C)cc(Br)cc1C(=O)Nc1sc(C)c(C)c1C#N 2861288 NOOLPWRKVBRMLW-UHFFFAOYSA-N 379.279 4.568 30 50 GJEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCCCC 4066404 YMTZLCRDMIKTTR-QFIPXVFZSA-N 395.499 4.563 30 50 GJEA C/N=C(/S)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccc(Br)cc1 8680926 QFBBKUKXNCERIF-QGZVFWFLSA-N 388.334 4.824 30 50 GJEA O/C(=N/[C@@H]1[C@@H]2CCO[C@H]2C12CCC2)c1sc(C2CC2)nc1-c1ccccc1 328669976 GCZHQQAZZKCPJX-KFKAGJAMSA-N 380.513 4.950 30 50 GJEA CN(Cc1cc(-c2ccccc2)no1)C(=O)CC1=C(c2ccccc2)CCC1=O 1506406808 RRUUCGCREZBKKD-UHFFFAOYSA-N 386.451 4.507 30 50 GJEA CC(=O)[C@H](C(=O)Nc1ccc(F)cc1)[C@H](c1ccc2ccccc2c1)C(C#N)C#N 1187586 VEFMLNOKHUKMLJ-XZOQPEGZSA-N 399.425 4.570 30 50 GJEA O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1ccccc1OC(F)F 1807218 PVOBALGHMGGHQC-YSURURNPSA-N 397.406 4.609 30 50 GJEA Cc1ccccc1-c1nc(C#N)c(NC[C@H](c2ccc(Cl)cc2)N(C)C)o1 1775975327 AASCIQAWRIKVGX-LJQANCHMSA-N 380.879 4.890 30 50 GJEA CC(C)(C)c1ccc(OC[C@@H](O)CSc2nc3c(cc2C#N)CCCC3)cc1 1145909 CCHQWSIDVNOQJD-LJQANCHMSA-N 396.556 4.662 30 50 GJEA CCCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 4914097 IBVAVDLBBWNPKN-DOTOQJQBSA-N 381.497 4.541 30 50 GJEA Cc1ccc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1 96300003 WVZRUPRSBMGBIT-YWZLYKJASA-N 385.467 4.697 30 50 GJEA C=C[C@H]1C[N@@+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12 248085430 RTHFVUKMXCJYPA-VKRFVNTMSA-N 385.531 4.880 30 50 GJEA in-vitro N#Cc1cccc(COc2ccc(NC(=O)CCCc3ccc(O)cc3)cc2)c1 1875258591 GKLCWTLYMDESPE-UHFFFAOYSA-N 386.451 4.804 30 50 GJEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(O)ccc3ccccc23)c1 1275135 JUXDGADARMMZHR-LPYMAVHISA-N 390.468 4.747 30 50 GJEA O=C(C[n+]1cc(-c2ccccc2)n2c1CCCCC2)c1ccccc1OC(F)F 5775591 ASLLCXGLZDEEGA-UHFFFAOYSA-N 397.445 4.653 30 50 GJEA CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O 28538229 KMAOMYOPEIRFLB-SFHVURJKSA-N 385.545 4.902 30 50 GJEA in-vitro CCON=C1CC(C)(C)Cc2nc(NC(=O)c3ccc(Cl)cc3)sc21 252428336 YTRAGOBYBTZNKV-UHFFFAOYSA-N 377.897 4.762 30 50 GJEA CCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(Cl)cc1 4828701 XPAVJKSDCVUFSV-UHFFFAOYSA-N 380.625 4.592 30 50 GJEA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3cnn(C)c3)C[C@@H]12 20607916 ODAGNZWITYICME-NBZKTHNVSA-N 376.500 4.547 30 50 GJEA C=CCOc1c(CC=C)cc(CN(C)[C@@H](COC)c2ccccn2)cc1OCC 952961237 JNLHHOPRODXGAG-QFIPXVFZSA-N 396.531 4.593 30 50 GJEA CCc1c(C)nc(SCC(=O)c2ccc(Br)cc2)c(C#N)c1C 1234799 JPSYNTBXCHIDKR-UHFFFAOYSA-N 389.318 4.870 30 50 GJEA O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C\c1cc([N+](=O)[O-])ccc1Cl 5649547 GALGFMHXCAQDOJ-ZSOIEALJSA-N 394.239 4.793 30 50 GJEA O=C(/C=C\c1ccccc1)c1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2[nH]c1=O 4531178 KWOYWPHTHPVIAL-KAMYIIQDSA-N 396.402 4.999 30 50 GJEA O=C1C[C@@H](c2ccccc2C(F)(F)F)C2=C(C[C@@H](c3cccs3)CC2=O)N1 4916008 JRYFJYCQUXHNCA-YPMHNXCESA-N 391.414 4.771 30 50 GJEA CC1(C)OB(c2c(F)ccc3c2ccn3[Si](C)(C)C(C)(C)C)OC1(C)C 169747656 OAMAAQPCABOWNH-UHFFFAOYSA-N 375.369 4.933 30 50 GJEA COC(=O)c1ccc([C@H]2C3=C(CCCC3=O)Nc3ccc4nc(C)ccc4c32)cc1 4184930 PMOYQRUNVJBSRB-JOCHJYFZSA-N 398.462 4.894 30 50 GJEA CC(/C=N/n1c(S)nnc1-c1ccccc1Br)=C\c1ccccc1 5826467 PQSZAPPZJFGFAC-SUZRTUOYSA-N 399.317 4.934 30 50 GJEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(F)cccc2Cl)c1 5900766 CYOYBOBOSLOHNU-KEBDBYFISA-N 376.844 4.681 30 50 GJEA CN(C)CCn1c(/N=C/c2ccc(OCc3ccccc3)cc2)nc2ccccc21 220968589 VEFCJHLUEURKSU-NLRVBDNBSA-N 398.510 4.928 30 50 GJEA CC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc(Cl)cc1 245309789 GKPQKDCKSSZERD-VABKMULXSA-N 397.902 4.739 30 50 GJEA N#C[C@@]1(c2nc3ccccc3s2)Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]21 252445426 WDKULCAFDLBKAR-FPOVZHCZSA-N 390.468 4.581 30 50 GJEA Cc1c(/C=C2/C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cnn1C 1857741723 FEOGWSYHLNRMLI-ZTEFNDLDSA-N 396.575 4.695 30 50 GJEA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3noc4c3CCCC4)c2C#N)C1 4881289 YSLLOKYIJDDBBV-GFCCVEGCSA-N 383.517 4.890 30 50 GJEA Cn1c(NC(=O)c2ccc(-c3ccc(F)cc3)s2)nc2ccc(C#N)cc21 170596010 ILPCWXXXCNWGRA-UHFFFAOYSA-N 376.416 4.565 30 50 GJEA CCCC(Nc1ccccc1O)=C1C(=O)CC(C[C@H](C)SCC)CC1=O 805821 TUTKBIHYQDKGAV-MLCCFXAWSA-N 375.534 4.938 30 50 GJEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1cccc(OCc2ccccc2)c1 4912510 XBHUYYHOZPNRHI-IBGZPJMESA-N 375.468 4.512 30 50 GJEA C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 95681771 JTEKNLSWXJADLG-UHFFFAOYSA-N 382.169 4.599 30 50 GJEA CCOc1ccc2ccccc2c1/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O 100221277 LAQYNNFQDHMAJH-PCLIKHOPSA-N 385.467 4.787 30 50 GJEA COc1ccc(Br)cc1/C=N/OC(=O)c1ccc(C(C)(C)C)cc1 2534518 QAPRASILGKTJAX-CIAFOILYSA-N 390.277 4.946 30 50 GJEA C[C@H]1CN(C(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)/C(=N/c2ccc(Cl)cc2)S1 253418802 MISJPDSZSDSRCA-TWCNITJJSA-N 379.982 4.828 30 50 GJEA C=CCN1C(=O)[C@@](O)(CC(=O)c2c(C)cc(C(C)(C)C)cc2C)c2ccccc21 1066505 INLCQZBTAXBHKP-RUZDIDTESA-N 391.511 4.594 30 50 GJEA CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1 4855384 XGEQSAPPOXWVFW-NRFANRHFSA-N 393.483 4.854 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4O)[C@@H]3CC[C@@H]2CC1=O 118916354 YRSVSKDJZCUHAF-PRXCHCSOSA-N 396.575 4.695 30 50 GJEA COC(=O)CSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N 957731 QIGLABMQARSBBQ-UHFFFAOYSA-N 390.464 4.561 30 50 GJEA CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@H]2c1ccccc1 9088632 LILDHWLKMFJNRO-FQEVSTJZSA-N 386.455 4.583 30 50 GJEA C/C(=N\OC(=O)Nc1cccc(Cl)c1)C(=O)c1ccc(Br)cc1 12343330 CVJUFQVXZGGLHT-KEBDBYFISA-N 395.640 4.910 30 50 GJEA CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)O 139175830 OCYFFLOPHFKSGZ-UHFFFAOYSA-N 379.478 4.693 30 50 GJEA N#Cc1c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCC2 5050533 RZPFCEQHOVHRTL-UHFFFAOYSA-N 379.397 4.529 30 50 GJEA C=CC[C@@]1(C(=O)Nc2cccc([C@@H](C)OC)c2)CCCN1C(=O)OC(C)(C)C 170611164 SKLFRUICECWAGD-ZHRRBRCNSA-N 388.508 4.678 30 50 GJEA N#Cc1ccccc1Oc1ccc(NC(=O)Cc2ccc3n[nH]cc3c2)cc1F 476209911 XORDEJLQANVZLL-UHFFFAOYSA-N 386.386 4.547 30 50 GJEA O=S(=O)(N/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)c1ccccc1 2982360 DFIUPFMEJSEMLL-RGVLZGJSSA-N 395.267 4.566 30 50 GJEA CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1 18116760 UQYTUQLHBLGTEU-JOCHJYFZSA-N 389.499 4.881 30 50 GJEA Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)NC(C)C)n2)cc1 5069328 QSTGERBZSJYKTI-UHFFFAOYSA-N 393.434 4.564 30 50 GJEA O=C1C=C[C@](CCCSc2ccccc2)(S(=O)(=O)c2ccccc2)CC1 45071609 VKOOPADQSMWDIE-NRFANRHFSA-N 386.538 4.691 30 50 GJEA C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccco1)c1ccc(Cl)cc1 55145918 LSJQLQNUNCYMTH-OLCUMFGGSA-N 393.874 4.700 30 50 GJEA CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)c1 636696 RRFYTNJZAKXYFA-UHFFFAOYSA-N 399.446 4.733 30 50 GJEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCCC 2055215 QESSBTAGNYOPNX-QFIPXVFZSA-N 397.515 4.787 30 50 GJEA COc1cc(/N=C/c2ccc(N(C)C)cc2)ccc1OCCOc1ccccc1 2165203 HKJDKEJMPBIBRG-XIEYBQDHSA-N 390.483 4.970 30 50 GJEA CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(C)c2)C[C@H]1c1ccccc1OCC 170615179 RDBFVBJZZZYGJA-REWPJTCUSA-N 378.468 4.713 30 50 GJEA C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cc4ccccc4o3)c2C#N)C1 1131156 FHAZMMAEJVOFRT-NSHDSACASA-N 395.509 4.618 30 50 GJEA COc1ccc(NC(=S)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1 2506499 JQVCMOZKUPALKO-HZHRSRAPSA-N 391.496 4.595 30 50 GJEA CC(C)(C)c1ccc(-c2nc3c(C#N)c(-c4ccc5c(c4)OCO5)ccn3n2)cc1 4050933 UJUTVBHVGYWQBG-UHFFFAOYSA-N 396.450 4.961 30 50 GJEA aggregator CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(F)c1 9012883 LTDWADOTRLUDQJ-HXUWFJFHSA-N 381.447 4.984 30 50 GJEA C=CCN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O 12343701 IHGNQRAIXOQTOO-OQLLNIDSSA-N 389.816 4.521 30 50 GJEA O=c1[nH]c(=S)[nH]nc1-c1ccccc1/N=C/c1ccc(Cl)cc1Cl 101373643 CBFFTXANIZNLIF-UFWORHAWSA-N 377.256 4.552 30 50 GJEA CC(=O)O[C@@]1(C(C)=O)[C@@H](C)C[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 257356298 HGSOBWAUXMKMOD-PIQWVSTKSA-N 398.543 4.821 30 50 GJEA C=CCn1c([C@@H](Cc2ccccc2)NC(=O)c2cccs2)nc2ccccc21 12379159 XCAFPRHNQCKSHU-LJQANCHMSA-N 387.508 4.998 30 50 GJEA O[C@H](c1ccccc1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 100293417 PPDYSFHQEPJGNG-HTQZYQBOSA-N 392.164 4.755 30 50 GJEA C=CC/N=c1/scc(-c2ccc(Cl)cc2)n1NC(=O)Nc1ccccc1 100396444 NWVVROBQEIHSIO-XUTLUUPISA-N 384.892 4.732 30 50 GJEA C=CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccs2)cc1 239425894 VKZRSHLBGQBFCS-REWPJTCUSA-N 388.492 5.555 30 50 GJEA CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=C(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 257358839 WSQHRDKBZHNHHA-KJWLCHNRSA-N 386.532 4.799 30 50 GJEA Cc1nc(N/N=C/c2c(F)c(F)c(F)c(F)c2F)cc(-c2ccccc2)n1 4595555 YRTBAIXJONHLOH-KTZMUZOWSA-N 378.304 4.594 30 50 GJEA Cc1ccc(-c2nc(N/N=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1 4990028 BNXJOTDRGNZZIK-OEAKJJBVSA-N 383.411 4.959 30 50 GJEA O=C1CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=Nc2ccccc2N1 8828822 VSNLGZJCMQXKOZ-UHFFFAOYSA-N 378.194 4.570 30 50 GJEA COc1cc(C(=O)/C=C/Nc2cccc(C(F)(F)F)c2)cc(OC)c1OC 1177318 PKFILYUWZIEFRH-BQYQJAHWSA-N 381.350 4.540 30 50 GJEA COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1c(OC)ccc2ccccc12 9329950 MNLJNCKKSCPBDE-LPYMAVHISA-N 390.468 4.660 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O 253532400 IEHDXOQKCITCEQ-SXFYOBMKSA-N 396.575 4.695 30 50 GJEA CC(C)c1nc([C@@H]2CCCCCN2C(O)=Nc2nc3c(s2)CCCC3)no1 329536435 LVNXOHVKSQPOFC-AWEZNQCLSA-N 389.525 4.691 30 50 GJEA C=C1C[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(OC(C)=O)C(C)=O 44530356 UDKABVSQKJNZBH-XZBRGTMRSA-N 396.527 4.741 30 50 GJEA CCN(CC)C(=O)O[C@@H]1C=CC(=O)[C@](C)(c2ccc(-c3ccccc3)cc2)O1 71769395 OGXAIHHSEWGHHJ-GMAHTHKFSA-N 379.456 4.529 30 50 GJEA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC=C(/C(C)=N/O)[C@@]4(C)CC(=O)[C@H]32)C1 257350575 YOBSLFBDKZYMSB-ICUMICRJSA-N 387.520 4.526 30 50 GJEA C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)C1=O 1150570 XOEQRAQGHGDFQN-RQZCQDPDSA-N 388.851 4.556 30 50 GJEA CC(=O)Nc1ccc(/C=N/Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1 4190775 KXSFFEQFGYDVRT-GFXGDVFHSA-N 393.262 4.666 30 50 GJEA Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(F)c2)c1 5409157 KXDXBVSSTKBDQJ-NRFANRHFSA-N 387.410 4.917 30 50 GJEA CC1=NN([C@@H](C#N)c2c(C)nn(Cc3ccccc3)c2C)[C@@H](c2ccccc2)C1 13838770 DYEYSBCOZMYYLU-PKTZIBPZSA-N 383.499 4.936 30 50 GJEA CCOC(=O)c1c(-c2ccc(OCc3ccccc3)cc2)c(C#N)c(CC)n1C 142875357 WZFZDOVYTORVOU-UHFFFAOYSA-N 388.467 4.882 30 50 GJEA Cc1c(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cnn1C 253524378 WKIGFFFJAUQISK-AUIFCQRFSA-N 394.559 4.615 30 50 GJEA biogenic CC(=O)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Cl)cc1 1209379 MHYLMWBICVGCNM-MRXNPFEDSA-N 395.764 4.848 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cccc2ccccc12 97062811 RXRCFSXZRZYGQY-QFIPXVFZSA-N 395.458 4.971 30 50 GJEA C=C(Cl)COc1nc2cc(F)ccc2cc1CN[C@H](C)c1nccs1 19145783 AXJJLKRFLDGKEX-GFCCVEGCSA-N 377.872 4.813 30 50 GJEA CCn1ccc(/C=C2\C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)n1 1857525415 FIYXFGTYJVDMTO-UQYDKXLVSA-N 394.559 4.789 30 50 GJEA C=CCOc1c(CC=C)cc(CN(C)[C@H](COC)c2ccccn2)cc1OCC 952961236 JNLHHOPRODXGAG-JOCHJYFZSA-N 396.531 4.593 30 50 GJEA CC(C)(C#N)c1ccc(S(=O)(=O)Nc2nc(C3CCCCC3)cs2)cc1 2325867159 MUPOUVLGWOVRLU-UHFFFAOYSA-N 389.546 4.793 30 50 GJEA N#Cc1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CCCC2 631437 JRLMYBPYPFWOOI-UHFFFAOYSA-N 381.284 4.823 30 50 GJEA CC(C)OC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N 1125951 NQMZNCVHMZHGSC-UHFFFAOYSA-N 380.391 4.683 30 50 GJEA Cc1ccc(N/N=C(\C(=O)c2ccc(Cl)cc2)C(=O)C(F)(F)F)cc1C 2706836 UAFIJSSVPJBFNG-BUVRLJJBSA-N 382.769 4.739 30 50 GJEA C[C@H]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2C#N)C1 687021 IOTWFZOYUHCKRX-VIFPVBQESA-N 375.837 4.558 30 50 GJEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccncc1 8997271 QGYBWQPLEKORIJ-QFIPXVFZSA-N 375.472 4.635 30 50 GJEA N#Cc1cc(Cl)c(NC(=O)N[C@H](CCCO)c2ccccc2)c(Cl)c1 170597325 YWHHLIKZCVPMGW-MRXNPFEDSA-N 378.259 4.500 30 50 GJEA O=C1[C@H]2[C@H](C(=O)N1/N=C/c1c3ccccc3cc3ccccc13)[C@H]1C=C[C@H]2C12CC2 245226971 UOKCDASHUYPJRZ-SVFGDKEOSA-N 392.458 4.524 30 50 GJEA CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cn1 1857525422 LNURYWGKYJSNOL-RMDVAMNXSA-N 396.575 4.869 30 50 GJEA COc1ccc2c(c1)CC/C(=C\c1cccc(I)c1)C2=O 5008652 FCEWWTXKTSCHAM-NTEUORMPSA-N 390.220 4.512 30 50 GJEA O=C1C[C@H](c2ccccc2)CC(Nc2ccccc2C(=O)O)=C1Br 5224594 PWGOZHDEEAOQRO-CYBMUJFWSA-N 386.245 4.550 30 50 GJEA CC(C)=C1Oc2c(ccc3c2[C@@H](c2ccc(OC(C)C)cc2)CC(=O)O3)C1=O 217686043 URMCPNLZPMPMEP-QGZVFWFLSA-N 378.424 4.784 30 50 GJEA biogenic C(=N/Nc1nc(-c2ccccc2)c2ccccc2n1)\c1cnc2ccccc2n1 252508672 XQRDPLBBRXHAEV-MFKUBSTISA-N 376.423 4.686 30 50 GJEA O/C(=N/[C@@H]1C[C@@H]1c1ccccc1)[C@H]1CCO[C@@H]1c1cnn(Cc2ccccc2)c1 328602764 CVZXQUZWVXOKCH-WBADGQHESA-N 387.483 4.522 30 50 GJEA Cc1ccccc1[C@@H]1C[C@H]1C(=O)[C@H](C#N)C(=O)c1sccc1Br 851107519 LTZNAQLPTKTGAO-MJBXVCDLSA-N 388.286 4.514 30 50 GJEA CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3cnn(C)c3)C[C@H]12 252467360 FVOFOTKYRCADHJ-QIQMEMQDSA-N 390.527 4.938 30 50 GJEA C#C[C@@](C)(CC)NC(=O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 1074412 SYBKEZZUYRONCX-VWLOTQADSA-N 394.478 4.595 30 50 GJEA COc1ccc2oc(-c3ccc(NC(=O)c4ccc(C#N)cc4F)cc3)nc2c1 2865929 WSCWVZXOHDWVLC-UHFFFAOYSA-N 387.370 4.766 30 50 GJEA CCOC(NC(=O)Nc1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F 3082551 URROEYMSXBCEOE-UHFFFAOYSA-N 398.225 4.684 30 50 GJEA C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccccc1O 100832206 YEYMNXROLRKWEP-NLRVBDNBSA-N 383.495 4.504 30 50 GJEA O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 5448729 ZPWDWLZETJNNNW-LJQANCHMSA-N 390.826 4.518 30 50 GJEA Cc1nc(C#N)c(NCc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)o1 2050024834 BZRSUXUODBIQMZ-UHFFFAOYSA-N 389.846 4.973 30 50 GJEA C=CCc1cccc2cc(C(=O)Nc3ccc(C)cc3Br)c(=O)oc12 831011 UARYDPNTCFKVJE-UHFFFAOYSA-N 398.256 4.845 30 50 GJEA C=CCn1c(SCc2ccccc2Cl)nnc1-c1ccc([N+](=O)[O-])cc1 1142456 HLSCNMLXNSPESW-UHFFFAOYSA-N 386.864 4.985 30 50 GJEA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(C#N)cc2)c(Br)c1 2849311 CJWMSGFWXWXMCD-UHFFFAOYSA-N 387.277 4.636 30 50 GJEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 18037105 PDEUWAYMCCRRNO-MRXNPFEDSA-N 396.855 4.579 30 50 GJEA Cc1ccccc1[C@@H](C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O 100007321 NQAAYHFDCUETDW-HXUWFJFHSA-N 382.500 4.854 30 50 GJEA C=C(C)COc1ccc(-c2c3cn[nH]c3nc3c2oc2c(O)c(O)ccc23)cc1 217612262 KKSVYYOYWQHJRF-UHFFFAOYSA-N 387.395 4.890 30 50 GJEA biogenic Cc1nc(C(F)(F)F)ccc1C(O)=Nc1cc(Cl)cnc1Br 328595470 VZOQYZWALSTQMJ-UHFFFAOYSA-N 394.578 4.856 30 50 GJEA O=C1C[C@H](c2ccco2)CC2=C1[C@@H]1c3ccccc3C(=O)N1c1ccccc1N2 795709 IIALNEPCMBWVKM-FATZIPQQSA-N 382.419 4.807 30 50 GJEA O=C1SC(SCc2ccccc2)=N/C1=C\c1cc2c(cc1Cl)OCO2 4953259 ZQQBLRUQCQKNHF-NSIKDUERSA-N 389.885 4.972 30 50 GJEA CC1=NN([C@@H](C#N)c2c(C)nn(Cc3ccccc3)c2C)[C@H](c2ccccc2)C1 4785130 DYEYSBCOZMYYLU-GOTSBHOMSA-N 383.499 4.936 30 50 GJEA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccs2)C2=C(CCCC2=O)N1 19781550 YBXWGMLXMBJFCL-QFIPXVFZSA-N 393.508 4.502 30 50 GJEA Cc1ccc(S(=O)(=O)OCC23c4ccccc4[C@H]4C2[C@@H]4c2ccccc23)cc1 101043425 GOVNFFMJUVARED-SSPWFOHLSA-N 388.488 4.511 30 50 GJEA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(C)c2)C2=C(CCCC2=O)N1 969340 HONGAKGGFNJWQF-HSZRJFAPSA-N 387.479 4.706 30 50 GJEA O=C1C(=Cc2cccn2-c2ccc(Br)cc2)C(=O)c2ccccc21 977301 KDECATNOICHYBA-UHFFFAOYSA-N 378.225 4.702 30 50 GJEA CC#CC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C(F)(F)F)c1 12576042 BDCOPPOGTGLBTG-NRFANRHFSA-N 382.385 4.684 30 50 GJEA CCOc1c(Cl)cc(Cl)cc1C(=O)/N=C(\N)NC1CCCCCCC1 71775206 ZVLXWHUHZDFVKG-UHFFFAOYSA-N 386.323 4.550 30 50 GJEA CCOc1cccc(/C=C2\N=C(SCc3ccccc3)SC2=O)c1OC 2823363 ZJAANPFHHRARHE-VBKFSLOCSA-N 385.510 4.998 30 50 GJEA COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1c(Cl)cccc1Cl 6166194 ZLYOYZAVSNAXES-DJKKODMXSA-N 379.272 4.805 30 50 GJEA CCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)NC(=S)[C@@H]2C#N)cc1 22591738 RYLDUYOQSSLHHW-APWZRJJASA-N 382.529 4.663 30 50 GJEA Cc1ccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)cc1[N+](=O)[O-] 1166951 NZFQLLNSPQWEEH-UHFFFAOYSA-N 386.407 4.773 30 50 GJEA Cc1ccccc1OCCNC(=O)c1ccccc1Sc1ccccc1C#N 2998445 XWRQUMXHRGTRBL-UHFFFAOYSA-N 388.492 4.827 30 50 GJEA N#C[C@H](NC(=O)c1cc(C(F)(F)F)ccc1Br)C1CCCCC1 127437149 SAVCCAZYCGJLAJ-AWEZNQCLSA-N 389.215 4.670 30 50 GJEA CC(C)(C)O/C(O)=N/[C@@H]1CCC[C@H]1C/C(O)=N/Cc1cccc(-n2ccnc2)c1 328590489 MCKCWBNGJFMEEN-PKOBYXMFSA-N 398.507 4.617 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2)o1 626919 DNCNBYBEHLRCKM-JOCHJYFZSA-N 391.467 4.724 30 50 GJEA C[C@@H](Oc1ccc(F)cc1F)C(=O)Nc1sc2c(c1C#N)CCCCC2 4750444 DUTGSXOBDMKFML-LLVKDONJSA-N 376.428 4.573 30 50 GJEA COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)c1 8680525 STZLWLMGZJVHBR-OAQYLSRUSA-N 377.440 4.625 30 50 GJEA COc1ccc2c(c1)C[C@H]1O[C@@]13[C@@H]2CC[C@@]1(C)[C@H]3CC[C@@]1(O)c1cccs1 71769371 YUPKELNUSOTMCV-GZIYIDJWSA-N 382.525 4.632 30 50 GJEA CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cn1 147168240 LNURYWGKYJSNOL-WQHGUREASA-N 396.575 4.869 30 50 GJEA COc1ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc1OC(C)=O 1117989 PFSAGNHFWFLANA-YBEGLDIGSA-N 399.493 4.524 30 50 GJEA N#Cc1ccc(OC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1 1230905 BSBUTPAPSXRDMH-UHFFFAOYSA-N 377.403 4.901 30 50 GJEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)c(F)c1 2190476 HJEMXWGGIUQZOP-LJQANCHMSA-N 389.442 4.522 30 50 GJEA C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1ccc(C)cc1 2848098 WKUVVNYPLFGRAD-UHFFFAOYSA-N 392.528 4.787 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118915884 IEHDXOQKCITCEQ-FMWOYORASA-N 396.575 4.695 30 50 GJEA Cc1nc(CN2CCC(CNc3ccc(C(F)(F)F)cc3C#N)CC2)oc1C 301488301 ZRLAEQZVCWPFSU-UHFFFAOYSA-N 392.425 4.506 30 50 GJEA CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C[C@@H]2c1ccc2c(c1)OCO2 3102154 IXXJMHOKVFVBBL-QGZVFWFLSA-N 389.451 4.579 30 50 GJEA Cc1cc(C)c(N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)c(C)c1 4916851 UQVYLNFAAJLIFC-UHFFFAOYSA-N 378.497 4.859 30 50 GJEA Cc1ccc(N/C(=N/S(=O)(=O)c2ccc(C)cc2C)c2ccccc2)cc1 5570847 MSCNCZRWSYHFEL-UHFFFAOYSA-N 378.497 4.859 30 50 GJEA COc1ccc(CSc2sc(C(=O)c3ccccc3)c(N)c2C#N)cc1 1402676 CPKWRDZABPNAOO-UHFFFAOYSA-N 380.494 4.734 30 50 GJEA Cc1nn2c(c1-c1ccccc1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccnc1 4413872 FXTKIKMKAFDASX-JOCHJYFZSA-N 384.483 4.912 30 50 GJEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccs2)cc1F 6420785 HORNMTKRCVEWTP-GOSISDBHSA-N 397.427 4.567 30 50 GJEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(C)cc2)C[C@H]1c1ccc(F)cc1Cl 241132946 JNMRNMRQZPAKRD-RXVVDRJESA-N 386.850 5.107 30 50 GJEA N#CCC[C@H](c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1 3133166 WWGCKCMONUDFAC-CQSZACIVSA-N 388.798 4.573 30 50 GJEA CCCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 4914521 CJWFSDPPFHKYLS-YLJYHZDGSA-N 393.458 4.619 30 50 GJEA O=C1Nc2ccccc2/C1=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 13756663 IJBFDWXSKHORDV-HSRFISPZSA-N 397.459 4.818 30 50 GJEA CCC[C@H](C#N)N(C)C(=O)CCc1c(-c2ccc(OC)cc2)[nH]c2ccccc12 328589953 YGKQPJYOGAFLMG-GOSISDBHSA-N 389.499 4.927 30 50 GJEA OC1=Nc2cc(N=C(O)[C@@H]3C[C@]34CCOc3ccc(Cl)cc34)ccc2OC1 328602350 BGZPKXIEOQXQSY-XOBRGWDASA-N 384.819 4.649 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(C)o1 675621 PPTGZLJDDUQLIG-UZUQRXQVSA-N 391.467 4.513 30 50 GJEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc(N(C)C)cc1 6498250 PXRPENMLAUWXAZ-DEOSSOPVSA-N 389.499 4.670 30 50 GJEA C=CCc1ccccc1OCc1nnc(NC(=O)Nc2ccccc2F)s1 1243921 ORKUOJGMCBZMPZ-UHFFFAOYSA-N 384.436 4.629 30 50 GJEA O=C1C[C@H](c2ccccc2C(F)(F)F)C2=C(C[C@H](c3cccs3)CC2=O)N1 4916028 JRYFJYCQUXHNCA-WCQYABFASA-N 391.414 4.771 30 50 GJEA N#Cc1ccc(Cl)c(NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)c1 170658974 ISJHGAFCXMDPAG-UHFFFAOYSA-N 392.724 4.533 30 50 GJEA COc1ccc(C(=O)/C=C/Nc2ccc(Cl)c(Br)c2)cc1OC 1151993 VOMKHVAIQPNLIC-BQYQJAHWSA-N 396.668 4.928 30 50 GJEA CN(c1ccccc1)c1ccc(/C=C2/C(=O)ON=C2c2ccc([N+](=O)[O-])cc2)cc1 2816222 JZCQHMRLHIODDX-RCCKNPSSSA-N 399.406 4.707 30 50 GJEA C=CCn1c(SCC(=O)c2ccc(C)c(C)c2)nc2sc(C)c(C)c2c1=O 2861138 AIAKBXQKVNSFAQ-UHFFFAOYSA-N 398.553 4.853 30 50 GJEA O=C1c2ccccc2C(=O)C1([C@@H](c1ccccc1)c1ccc(Cl)cc1)[N+](=O)[O-] 3122288 CDBJYCNMAHXDMA-IBGZPJMESA-N 391.810 4.567 30 50 GJEA CC(C)=C1Oc2c(ccc3c2[C@H](c2cccc(Br)c2)CC(=O)O3)C1=O 218342259 AACGEOUEKKIVKC-AWEZNQCLSA-N 399.240 4.759 30 50 GJEA COc1ccc([C@@H]2[C@@H]3CCc4cc(OC)ccc4C3=NN2/C(C)=C\C(C)=O)cc1 4472580 KAODRWOOBOLOMB-ZOHGIBHYSA-N 390.483 4.520 30 50 GJEA Cc1ccc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1 96300004 WVZRUPRSBMGBIT-MGPUTAFESA-N 385.467 4.697 30 50 GJEA Cc1c(/C=C2/C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C 118915893 FEOGWSYHLNRMLI-XMYOUYMLSA-N 396.575 4.695 30 50 GJEA COc1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc1OC 709334 WFOVOHDIXRQVSY-DEOSSOPVSA-N 386.451 4.925 30 50 GJEA COc1ccc(CCN(C)CCC[C@@](C)(C#N)c2ccccc2C)cc1OC 5711982 IPQKKTQVIYRCQT-DEOSSOPVSA-N 380.532 4.748 30 50 GJEA CC(=O)[C@@H]1[C@@H](c2ccc(OC(C)C)cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 226837579 WTCVWOQOQLSCBX-SMIHKQSGSA-N 397.478 4.590 30 50 GJEA Cc1c(N=C(O)N2CC[C@H](C)C3(CCCCC3)C2)nnn1Cc1ccccc1F 328713478 CAKQAWOWLXDFHG-INIZCTEOSA-N 399.514 4.612 30 50 GJEA C[C@H](CCC(=O)NO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1875387782 WZXAGWREMCSWMF-HVATVPOCSA-N 391.596 4.928 30 50 GJEA C=CCn1c(COc2cccc3cccnc23)nnc1SCc1ccccc1 1067513 ULYVNFMECCJCEZ-UHFFFAOYSA-N 388.496 4.884 30 50 GJEA O=C1C[C@H](c2c(F)cccc2Cl)C2=C(C[C@@H](c3cccs3)CC2=O)N1 6819936 SUIIIZVBPOGQSX-GHMZBOCLSA-N 375.852 4.545 30 50 GJEA CNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)cc1 21722121 NBVLYAAHOPPHEU-JOCHJYFZSA-N 389.499 4.951 30 50 GJEA O=C1CCN2C(=C1C(=O)Nc1ccc(C3CCCCC3)cc1)Nc1ccccc12 100509804 XIVCSOBAMDUGNU-UHFFFAOYSA-N 387.483 4.789 30 50 GJEA CC(C)[C@@H]1CN(C)CCN1CC(O)=Nc1c(Cl)cc(Cl)cc1Cl 328594236 DKYWZACVNWLDKX-AWEZNQCLSA-N 378.731 4.507 30 50 GJEA Cc1ccc(/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(C(C)C)cc3)S2)cc1C 5532384 HNDRPDQINLUMGX-IBGZPJMESA-N 395.528 4.675 30 50 GJEA CCOC(=O)/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)c1ccccc1 13476251 NVAGFFPCMMRKRE-JXAWBTAJSA-N 391.379 4.684 30 50 GJEA C=C(C)CC[C@H](C)N1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1 20166104 FEPCICBIFMHFJR-FQEVSTJZSA-N 384.564 4.901 30 50 GJEA CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2C#N)cc1 34293938 FGCNIDUBRIVYBP-UHFFFAOYSA-N 379.891 4.958 30 50 GJEA Cc1ccc(-c2cc(O)c3c(c2)CN(Cc2cccc(C#N)c2)CCO3)s1 67724030 PAOCXLQIUJYOLD-UHFFFAOYSA-N 376.481 4.695 30 50 GJEA CCC/C(O)=N/[C@H]1CCCN(C(=O)C2(c3ccc(OC)cc3)CC3(CCC3)C2)C1 328987560 HIWOWNSMHHOFHA-IBGZPJMESA-N 398.547 4.645 30 50 GJEA CC[C@@]1(C#N)CCCN(C(=O)c2ccc(-c3nc(C)nc4ccsc34)cc2)C1 2356155510 GEIZTEOUXJDADL-QFIPXVFZSA-N 390.512 4.823 30 50 GJEA O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 4915885 MALNGCUCZNJQGF-JSGCOSHPSA-N 391.414 4.771 30 50 GJEA O=C(Nc1ccccc1)O/N=C1\CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 6241140 VDHSTQYYHUDJEI-OSGFXRFRSA-N 398.375 4.765 30 50 GJEA CCn1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]3(C)C2=O)cn1 245253770 OXIQPAHQNCLVTM-DIIIROHOSA-N 376.500 4.727 30 50 GJEA COc1ccc(/C(N)=N/OC(=O)N2c3ccccc3Sc3ccccc32)cc1 4682076 JABKOHYRCFZHFZ-UHFFFAOYSA-N 391.452 4.755 30 50 GJEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(N(CC)CC)cc2)c1 5793613 JTHXZAWQSKPVRH-PXLXIMEGSA-N 395.532 4.735 30 50 GJEA CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccc(C(C)(C)C)cc2)cc1 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396.270 4.633 30 50 GJEA Cc1ccc(-c2cncc(C(O)=Nc3ncc(Br)cc3C#N)c2)cc1 328595079 KDIKLWFHDZMAMZ-UHFFFAOYSA-N 393.244 4.723 30 50 GJEA CC(C)(C)c1nnc(C/N=C(/O)NC2(c3ccc(F)cc3F)CCCC2)s1 328814838 CEUVLDQRXPZUMP-UHFFFAOYSA-N 394.491 4.587 30 50 GJEA Cc1ccc([C@H]2N=C(Nc3nc4ccccc4s3)NC3=C2C(=O)CCC3)cc1 5900200 LEBDOVIYRRYSPU-HXUWFJFHSA-N 388.496 4.724 30 50 GJEA CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1[C@@H]2c1cccs1 100153008 AXBQBMFIYICWMU-GOSISDBHSA-N 391.496 4.840 30 50 GJEA CCn1ccc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)n1 253534511 FIYXFGTYJVDMTO-HEFJSHHYSA-N 394.559 4.789 30 50 GJEA COc1cc(CN2CCC(c3nc(-c4ccccc4)c(C)o3)CC2)ccc1C#N 2325749147 NGXDFELJYWVBNS-UHFFFAOYSA-N 387.483 4.910 30 50 GJEA CC1(C)C[C@](C)(c2ccc(O)cc2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1 216698682 XQENIDJMBLBULC-XMMPIXPASA-N 394.320 4.559 30 50 GJEA C=CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)nc1C 2708784 LNFIVSBCKPUNFL-FMIVXFBMSA-N 384.501 4.744 30 50 GJEA O=S(=O)(O)c1cccc2c(/N=C/c3cc(Cl)cc(Cl)c3O)cccc12 2897139 TYJJQQUDIQHANG-AWQFTUOYSA-N 396.251 4.850 30 50 GJEA Cc1nc(-c2ccccc2)nc(N/N=C/c2c(F)c(F)c(F)c(F)c2F)c1C 4947167 NPAVGCIURCPCCL-ZNLRHDTNSA-N 392.331 4.902 30 50 GJEA Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2F)c1 6174183 OBEWVALZHRDKRX-DJKKODMXSA-N 391.269 4.700 30 50 GJEA Sc1nnc(-c2ccc(Cl)cc2Cl)n1N=Cc1ccccc1Cl 239128730 KRNKMNMHCNTKFH-UHFFFAOYSA-N 383.691 5.076 30 50 GJEA CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccco2)C2=C(CC(C)(C)CC2=O)N1 2776541 YKRVBNWABMWGMU-QFIPXVFZSA-N 391.467 4.627 30 50 GJEA C[C@@H]1CCc2c(sc(NC(=O)COc3cccc4ccccc34)c2C#N)C1 5013062 JMOYWWOTTUCMRN-CQSZACIVSA-N 376.481 4.915 30 50 GJEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(C)C)cc2)cc1OC 5836344 IWSAOOZFYWLPDK-CIAFOILYSA-N 382.489 4.630 30 50 GJEA C=CCc1ccc(OCCCCCOc2ncnc3ccccc23)c(OC)c1 2980649 MUDOFGUTBKXTOU-UHFFFAOYSA-N 378.472 4.995 30 50 GJEA CCOc1cc(/C=N/Nc2nc(CC)nc3sc4c(c23)CCCC4)ccc1O 4738409 CSRUSGHYTCUAMO-WSDLNYQXSA-N 396.516 4.683 30 50 GJEA Sc1nnc(-c2cccc(Cl)c2)n1/N=C/c1ccc(Br)s1 6057898 DDIHLPYISFYKNE-FRKPEAEDSA-N 399.726 4.593 30 50 GJEA S=c1[nH]nc(-c2ccccc2Br)n1/N=C/c1cccc(Cl)c1 6884721 WSOHCVSXDTVXGX-GIJQJNRQSA-N 393.697 4.906 30 50 GJEA C/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1ccc(Cl)c(Cl)c1 19833652 LPYVKCHEUNMWHY-XQNSMLJCSA-N 376.331 4.844 30 50 GJEA C#CC[C@@H](CC(=O)N[C@@H](Cc1ccccc1)Cc1cccnc1)c1ccccc1 1875334341 KMARNBZOPMCDMD-DQEYMECFSA-N 382.507 4.549 30 50 GJEA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)c2C#N)C1 239338636 KWCGJTBHOVISKH-VHDGCEQUSA-N 388.533 4.600 30 50 GJEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC)cc1)Nc1ccccc1-2 2874314 GGIRNWQBVSDTFF-IBGZPJMESA-N 392.484 4.719 30 50 GJEA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C[C@@H](C)CC(=O)O)c2C#N)C1 17077060 SLLIMDPWZIWDTH-CHWSQXEVSA-N 376.522 4.600 30 50 GJEA C=CC[C@]1(C(=O)Nc2cccc([C@H](C)OC)c2)CCCN1C(=O)OC(C)(C)C 170611165 SKLFRUICECWAGD-KSFYIVLOSA-N 388.508 4.678 30 50 GJEA C[C@@H]1Cc2sc(NC(=O)C[C@H](n3cccn3)C(F)(F)F)c(C#N)c2[C@@H](C)C1 888100893 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COc1ccc([C@H]2[C@H]3CCc4cc(OC)ccc4C3=NN2/C(C)=C\C(C)=O)cc1 4472585 KAODRWOOBOLOMB-SKZHXZNNSA-N 390.483 4.520 30 50 GJEA CCCCCOc1ccc(-c2n[nH]c(=O)cc2N/N=C(\C)c2ccccc2)cc1 5297944 VJPRLKWIYUNWSH-JJIBRWJFSA-N 390.487 4.842 30 50 GJEA Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccs2)sc1C 5490363 YXJORJOODCBMSP-MRXNPFEDSA-N 396.493 4.604 30 50 GJEA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@H]3C(=O)O)c2C#N)C1 239248048 XXZMGUWKZQIIBU-FVQBIDKESA-N 386.517 4.520 30 50 GJEA C=CCc1cc(CN(CCOC)Cc2ccsc2)cc(OC)c1OCC 824405403 BOPBNIZXYDOQNM-UHFFFAOYSA-N 375.534 4.533 30 50 GJEA COc1cccc(/C=N/Nc2ncnc3scc(-c4ccccc4)c23)c1O 5562974 SHKPGEAUAUBOMX-AUEPDCJTSA-N 376.441 4.519 30 50 GJEA N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1c(F)cccc1F 1026257 XKDZYTKPWWVFSO-UHFFFAOYSA-N 387.436 4.691 30 50 GJEA Cc1nc(-c2ccccc2)nc(N/N=C/c2ccc(Br)cc2)c1C 4015892 OOPCGTPTYBJQBN-CIAFOILYSA-N 381.277 4.969 30 50 GJEA O=C1C[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1 6819492 ATHZXWFSPZNSGM-CZUORRHYSA-N 386.278 4.998 30 50 GJEA CCCc1ccc(-c2c(C)sc(NC(=O)C[C@H](C)CC(=O)O)c2C#N)cc1 17078524 FPUUDTLHIPIEHU-ZDUSSCGKSA-N 384.501 4.987 30 50 GJEA COc1ccc([C@H]2[C@@H]3CCc4cc(OC)ccc4C3=NN2/C(C)=C/C(C)=O)cc1 100312916 KAODRWOOBOLOMB-YIPNONBHSA-N 390.483 4.520 30 50 GJEA CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118913757 PSGAAPLEWMOORI-SRTUJGFQSA-N 386.532 4.655 30 50 GJEA Cc1ccc(CS(=O)(=O)c2oc(-c3cccc4ccccc34)nc2C#N)cc1 170623863 GDBMUAHCYAXJTQ-UHFFFAOYSA-N 388.448 4.649 30 50 GJEA CC1([C@@H]2[C@H](C#N)C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]32C)OCCO1 257358848 WTTAQYVBLOAYJF-USSDMTCNSA-N 383.532 4.647 30 50 GJEA C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(CCC)CC1 12205865 JITLYRDWMZQLGZ-UHFFFAOYSA-N 390.984 4.999 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O 1857525392 WEMMMOPGBRUKBZ-UIKHCFHFSA-N 392.543 4.823 30 50 GJEA N/C(=N\OC(=O)c1ccccc1-c1ccccc1)c1ccc(Br)cc1 5013581 YNJYLPHPUZVUHM-UHFFFAOYSA-N 395.256 4.593 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1=O 253369338 BCCCZZPVWYISIP-LRVAWCSKSA-N 376.500 4.553 30 50 GJEA O=C1C[C@H](c2c(F)cccc2Cl)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 4914424 PFAUTEKXNSKOGV-TZMCWYRMSA-N 387.813 4.623 30 50 GJEA O=C(O/N=C1\CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCCCC1 5816336 MDQCKTQMMULLAQ-WATITHJCSA-N 389.408 4.640 30 50 GJEA O=C1Nc2ccccc2/C1=N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 911052 QBPXFDDYIALXDN-BHGWPJFGSA-N 383.329 4.741 30 50 GJEA Cc1cccc(NC2=C(Cl)C(=O)C(Nc3cccc(C)c3)=C(Cl)C2=O)c1 2143476 USMIDWWCETVGQQ-UHFFFAOYSA-N 387.266 4.880 30 50 GJEA CNc1nc(Nc2ccccc2SC(F)F)nc(ON=C2CCCCC2)n1 22016305 LRYSTAFPUNAGIT-UHFFFAOYSA-N 394.451 4.671 30 50 GJEA C=CCn1cc(-c2c(-c3ccccc3)ncn2Cc2nc(CC)cs2)cn1 65428938 GUUFOLMWZGOUDO-UHFFFAOYSA-N 375.501 4.667 30 50 GJEA N#Cc1c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCCC2 4993676 KYKGNQTUJKHJNB-UHFFFAOYSA-N 393.424 4.919 30 50 GJEA O=C[C@@]1(COc2ccccc2)[C@@H]2[C@@H]3CC[C@H]4[C@@H]3[C@H]3[C@H]5[C@@H]4[C@@H]4CC[C@@H]6[C@@H]4[C@H]5[C@H]([C@@H]32)[C@@H]61 257357716 PMZVZAAKXFGBAF-ZNPAZVHVSA-N 386.535 4.547 30 50 GJEA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc4c(c3)OCCO4)c2C#N)C1 2845061 NHNGCHLREDLYGS-AWEZNQCLSA-N 396.512 4.794 30 50 GJEA Cc1cc(C(=O)C(=O)Nc2ccc(C(C)C)cc2)c(C)n1-c1ccccc1C#N 4054120 BAQBONWNDGBCSB-UHFFFAOYSA-N 385.467 4.911 30 50 GJEA CCn1nccc1/C=C1\C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O 1857525362 FCJZEZIAZQLHTC-UQYDKXLVSA-N 394.559 4.789 30 50 GJEA C#CCCC1(CCC(=O)N2CCC[C@H](c3nc4ccccc4n3C(C)C)C2)N=N1 2325886101 OXMVGAKGYHFAJU-SFHVURJKSA-N 391.519 4.679 30 50 GJEA CNC1=C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)c2ccccc2C1=O 19873938 NPESRFZWKCTFOT-UHFFFAOYSA-N 391.511 4.997 30 50 GJEA Cc1ccc(CN2CCN(/N=C\c3cccc(OCc4ccccc4)c3)CC2)cc1 32619374 IVQGYFFKCHXWLE-DIBXZPPDSA-N 399.538 4.726 30 50 GJEA CCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1OC)C2=O 2062810 QEIGHROVOIUKCT-UHFFFAOYSA-N 395.455 4.623 30 50 GJEA CC(C)(CN1CCCCCC1)NC(=O)c1cccc(-c2ccccc2C#N)c1 426651274 INSNHINKPLENFN-UHFFFAOYSA-N 375.516 4.610 30 50 GJEA CCOc1ccccc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1Cl 2280228 ZCUXKBZASTYTMP-KEBDBYFISA-N 393.299 4.822 30 50 GJEA CC(C)N(C(=O)C[n+]1ccc(Cc2ccc(Cl)cc2)cc1)c1ccccc1 2581692 UXOVRGAJTJXFPS-UHFFFAOYSA-N 379.911 4.660 30 50 GJEA C=CCc1ccc(OCCOCCOc2cccc(C(F)(F)F)c2)c(OC)c1 2985297 ZCDUCSPKEPUHJK-UHFFFAOYSA-N 396.405 4.917 30 50 GJEA CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 19638902 NQNCFIHPJIKZID-SFHVURJKSA-N 393.405 4.625 30 50 GJEA C=C(C)COc1ccc2c(=O)c(Oc3ccc(C(=O)OCC)cc3)coc2c1 703839 QDNPILXQTGHVHU-UHFFFAOYSA-N 380.396 4.717 30 50 GJEA biogenic O=C1C2=C(Nc3nn(-c4ccccc4)c(O)c3[C@H]2c2ccccc2)c2ccccc21 5650121 QPJUSYHJULNTSS-IBGZPJMESA-N 391.430 4.743 30 50 GJEA CCc1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1 8200414 NGDLSCUIJTXMOH-YBFXNURJSA-N 387.306 4.815 30 50 GJEA C[C@@H]1C[C@@H]1[C@H](/N=C(/O)N1CCCC[C@@H]1[C@@H]1CN=C(O)C1)c1ccc(Cl)cc1 328965084 SAOFBNCFLUOMGJ-TZVLKLNCSA-N 389.927 4.782 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl 628810 FBWHXZKYRMUSBU-QGZVFWFLSA-N 394.298 4.770 30 50 GJEA CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F 6782998 RTOFPBISSYAWMV-FQEVSTJZSA-N 381.447 4.984 30 50 GJEA Cc1ccc(N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 12523970 GGLFVQPPGWBQJU-UHFFFAOYSA-N 384.888 4.896 30 50 GJEA O=C(C#Cc1ccccc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F 12302877 DTGGTFFDRXAZMV-SANMLTNESA-N 394.449 4.833 30 50 GJEA N#C[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1Br)C1CCCCC1 127437360 SAVCCAZYCGJLAJ-CQSZACIVSA-N 389.215 4.670 30 50 GJEA CCOc1cc(C=Nn2c(S)nnc2-c2ccc(C(C)(C)C)cc2)ccc1O 252429528 ZXCUFRZUEJFQHA-UHFFFAOYSA-N 396.516 4.518 30 50 GJEA Cc1nn(C)cc1/C=C1\C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O 1857525376 IEHDXOQKCITCEQ-PDFOYDQDSA-N 396.575 4.695 30 50 GJEA CCn1ccc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)n1 245238954 CWICEVOQFOQFIA-UWSXIKQHSA-N 396.575 4.869 30 50 GJEA Cc1ccnc([C@@H](/N=C(/O)[C@H]2C[C@@]23CC(C)(C)Oc2ccccc23)C2CC2)n1 328602581 CEDYSMROJUTMGO-FHJLPGHOSA-N 377.488 4.712 30 50 GJEA CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(F)c1 18277019 RXOPBBZMUKDESO-QFIPXVFZSA-N 378.447 4.989 30 50 GJEA CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1[C@H]2c1cccs1 100153005 AXBQBMFIYICWMU-SFHVURJKSA-N 391.496 4.840 30 50 GJEA COc1cccc(C(=O)CSc2nc(C)cc(-c3cccs3)c2C#N)c1 1126037 ITNMURSLACWBMA-UHFFFAOYSA-N 380.494 4.974 30 50 GJEA C=CCc1cccc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3F)c(=O)oc12 6317534 UNVTYNXSVRJTKL-UHFFFAOYSA-N 391.320 4.932 30 50 GJEA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC(=O)[C@]12C 257347520 KDKHHTADLRSZAE-PLBCQIPNSA-N 386.532 4.814 30 50 GJEA CCC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1772491730 BWZVEHSYJINNGW-DUASXDFOSA-N 386.532 4.657 30 50 GJEA C=C(CNC(=O)c1cnc(N[C@H](C)c2cccnc2)c(Cl)c1)c1ccccc1 1875258888 MKCUUPYFVOEZDR-MRXNPFEDSA-N 392.890 4.746 30 50 GJEA COc1cc(/C=N/Cc2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1 1060457 HWXWEMRACGTEPX-HZHRSRAPSA-N 376.412 4.802 30 50 GJEA C=CCSc1nnc2c(n1)O[C@H](c1ccc(Cl)cc1)Nc1ccccc1-2 2878465 URNOUNBWWSJXPP-QGZVFWFLSA-N 382.876 4.973 30 50 GJEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cccc(Cl)c1 12385059 ABOQERGRBXORKG-OACQNMCBSA-N 396.874 4.571 30 50 GJEA CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccsc1 19867715 PHTBMPLNBCTDOB-KUHUBIRLSA-N 399.537 4.734 30 50 GJEA O=C1CCCC2=C1[C@H](c1ccncc1)Nc1ccc(C(=O)c3ccccc3)cc1N2 5101074 WKZHWVVOJYBIEA-DEOSSOPVSA-N 395.462 4.898 30 50 GJEA C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 5186530 FPQBODBPYVBNMU-UNVPUSBVSA-N 398.543 4.816 30 50 GJEA C/C=C1/C[N@@+]2(C)CC[C@]34C(=C(/C=N/Nc5ccccc5)[C@H]1C[C@@H]32)Nc1ccccc14 253390456 KZDYDLFVHMLGCE-WKZVKJNZSA-N 397.546 4.901 30 50 GJEA COc1ccc([C@H]2[C@@H]3CCc4ccc(OC)cc4C3=NN2/C(C)=C/C(C)=O)cc1 4472588 NNXKGGWWJYERMP-VDMOOAJFSA-N 390.483 4.520 30 50 GJEA Cc1nn(C)cc1/C=C1/C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]32)CC1=O 1857525395 YRSVSKDJZCUHAF-CRDMUJFKSA-N 396.575 4.695 30 50 GJEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 811251 YVMHMCPOQPKZIN-KRWDZBQOSA-N 394.298 4.770 30 50 GJEA Cc1ccc(NC2=C(Cl)C(=O)C(Nc3ccc(C)cc3)=C(Cl)C2=O)cc1 1674603 FDVKWCMDMYJTNE-UHFFFAOYSA-N 387.266 4.880 30 50 GJEA O=C1CCCC2=C1[C@H](c1ccccn1)Nc1ccc(C(=O)c3ccccc3)cc1N2 5106917 QZHYHFOAWSIQHI-DEOSSOPVSA-N 395.462 4.898 30 50 GJEA Cc1cccc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1 100003759 SJYAJDVXGFDWFU-HXUWFJFHSA-N 382.500 4.854 30 50 GJEA N#C[C@]1(C(=O)c2ccc(Cl)cc2)Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]21 229936287 JORXUJWEMVJDEU-PZJWPPBQSA-N 395.846 4.556 30 50 GJEA CC[C@H]1CCc2c(sc(/N=C/c3ccc(OC)cc3)c2C(=O)NC2CC2)C1 6450037 HSGBFPXPOWWTOZ-WQEJZQBCSA-N 382.529 4.914 30 50 GJEA Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(O)=Nc1ccc(C)c(O)c1C 328606644 SHAVGBOTSVRVGM-JTSKRJEESA-N 391.471 4.869 30 50 GJEA N#C[C@H](NC(=O)c1ccccc1-c1ccncc1)c1cccc(C(F)(F)F)c1 1435810786 UORKSVREUUDDPJ-IBGZPJMESA-N 381.357 4.762 30 50 GJEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc3ccccc23)cc1OC 1475966 MRPAWKWWCREZDC-LPYMAVHISA-N 390.468 4.660 30 50 GJEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCC 2895670 PYOCKBFYIRMNOE-JOCHJYFZSA-N 397.515 4.787 30 50 GJEA COC(=O)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 18276570 UYPRCCWAAGAZRE-OAQYLSRUSA-N 376.456 4.695 30 50 GJEA