smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=CCN(C(=O)Cc1ccsc1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 1364911 POBAWOAORDAGKV-JOCHJYFZSA-N 414.546 4.635 30 40 HJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1OC(C)C 4189757 BFKQYVFCLFCYNH-PNDGYVOYSA-N 420.509 4.705 30 40 HJEB O=C1CCCC2=C1[C@@H](c1cccc(Cl)c1Cl)n1nc(-c3ccco3)nc1N2 4279575 VDCYALDQSVGNPH-QGZVFWFLSA-N 401.253 4.867 30 40 HJEB Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(Cl)c1 6844354 LLQSPYMHYXPFJR-LLVKDONJSA-N 403.960 4.833 30 40 HJEB CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NC1CCCCC1 9483259 WUOISPRLTRMUCX-HXUWFJFHSA-N 409.574 4.789 30 40 HJEB Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)c1ccc(O[C@H](C)C(=O)O)cc1 13039390 VQHHYEIWFTYVSK-RDRICISKSA-N 410.857 4.582 30 40 HJEB COc1cc(/C=C/C(=O)c2ccc3ccccc3c2OC(F)F)cc([N+](=O)[O-])c1O 14170450 SGSKCQLMGWVLGH-RMKNXTFCSA-N 415.348 4.960 30 40 HJEB CCCC[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O 16755230 BIXPSTMFUQVXIM-JLUOLNIDSA-N 422.959 4.724 30 40 HJEB C=CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1ccc(C(C)C)cc1 22256935 HQZRHISBMGZCLP-UHFFFAOYSA-N 411.527 4.545 30 40 HJEB Cc1ccc(O[C@@H]2C(=O)N(CCc3csc(C)n3)[C@H]2c2ccc(C#N)cc2)c(C)c1 40157715 DOYUITCCRILMNG-GOTSBHOMSA-N 417.534 4.514 30 40 HJEB O=C(Nc1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 102055154 ISXZVEGCKPFFCB-UHFFFAOYSA-N 418.053 4.856 30 40 HJEB CCOc1ccc(/C=N/c2ccc(C(=O)OC)cc2C)cc1I 408903989 CBFJARXKSBUBMF-RGVLZGJSSA-N 423.250 4.536 30 40 HJEB C#CCOc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1 409303977 ISVUWMUSUICUAP-UHFFFAOYSA-N 419.440 4.704 30 40 HJEB N#C[C@H](NC(=O)c1occc1COc1ccccc1)c1cccc(C(F)(F)F)c1 505923300 RZESDRDFTFXDAN-SFHVURJKSA-N 400.356 4.872 30 40 HJEB CCc1cccc(CC)c1NC(=O)CSc1nc2cc(OC)ccc2cc1C#N 1354720 KSKGIAUVLLTEGQ-UHFFFAOYSA-N 405.523 4.971 30 40 HJEB C=CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@@H](C(C)C)OC3 1786475 GTDZIXFLAIIDFR-KRWDZBQOSA-N 412.580 4.882 30 40 HJEB N#Cc1ccc(NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1Cl 3344086 CGAADQKWYFRTPR-UHFFFAOYSA-N 408.816 4.599 30 40 HJEB Cn1c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccncc2)nc2ccccc21 9156687 MCYGETAWWNLMNO-VAWYXSNFSA-N 405.461 4.717 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)CNc1cc(C(F)(F)F)ccc1N1CCCC1 10844013 QGKUKJSRSRSPJI-UHFFFAOYSA-N 422.838 4.881 30 40 HJEB COc1ccc(C(=O)OCCOc2ccc(/C=C\C(=O)c3ccccc3)cc2)cc1 13406632 WPGBXKIPGJISEU-SXGWCWSVSA-N 402.446 4.827 30 40 HJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(Cl)s1 13482366 SKAPESQAESKZGL-MENVHETRSA-N 402.903 4.632 30 40 HJEB COc1cccc(NC(=S)NCCCNc2nc3c(C)cc(C)cc3cc2C#N)c1 35312811 DCUUOQWUNFTMML-UHFFFAOYSA-N 419.554 4.521 30 40 HJEB CC[C@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@H]4[C@@H]5CC[C@H](O5)[C@@H]4C3=O)c2C#N)cc1 101028198 OJTVFWALLWSIAH-RKMVKMJDSA-N 420.534 4.776 30 40 HJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)cc1C 101649729 YNBYLCPZRCCPAM-NPNYCVGBSA-N 424.551 4.503 30 40 HJEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccccn1 409407526 UJHYNBKUXLYTJF-UHFFFAOYSA-N 419.488 4.748 30 40 HJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(Sc2ccc(Cl)cc2)cc1 409410179 ZZTSRZAUDKSVKV-HZVDNRATSA-N 408.910 4.632 30 40 HJEB Cc1ccc(C(=O)N[C@H](CC(=O)N[C@@H](C)c2ccc(C#N)cc2)c2ccccc2)cc1 609228214 JOZGKCZQKJNSMT-YADARESESA-N 411.505 4.605 30 40 HJEB C#CCn1c(C)c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 1531384409 GNRVEFUGMXLCPX-MTDXEUNCSA-N 416.484 4.842 30 40 HJEB COCCN1C(=O)/C(=C\c2cc(Cl)ccc2OC)S/C1=N\c1ccccc1 5660819 FIDRAURZLQSOQC-PVTBXJRFSA-N 402.903 4.599 30 40 HJEB C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N(C)C1(C#N)CCCCC1 8075821 ZTAQKCSSYSXYOY-CQSZACIVSA-N 415.588 4.507 30 40 HJEB CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCC 8426371 DBFHNCCPATUHGW-UHFFFAOYSA-N 408.612 4.846 30 40 HJEB CCOc1ccc2oc(C(=O)OCC(=O)Nc3c(C#N)oc4ccccc34)c(C)c2c1 9690812 BHVRMJHFVJGRPW-UHFFFAOYSA-N 418.405 4.553 30 40 HJEB O=S(=O)(Nc1nccs1)c1ccc(-c2ccc(/C=N/Nc3ccccc3)o2)cc1 9763719 ULRKFBMKSSZXEP-HYARGMPZSA-N 424.507 4.650 30 40 HJEB CCN1C=C(c2csc(N/N=C/c3ccco3)n2)[C@H](c2ccc(C)cc2)NC1=O 12322976 NUQPUVDHKXVEAE-QKXOWGBTSA-N 407.499 4.618 30 40 HJEB O=C(O)c1ccccc1N/N=C/c1cn(Cc2ccccc2)nc1-c1cccs1 13459111 NWSYYHRZAHUYDK-YDZHTSKRSA-N 402.479 4.804 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](C)Oc1ccccc1 13850532 ATSKGIAEJHQVOS-GOSISDBHSA-N 422.554 4.952 30 40 HJEB CCc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1 20575652 HXPLJBIUADTJNL-ZHZULCJRSA-N 424.547 4.797 30 40 HJEB COC(=O)Cc1ccc(NC(=O)c2ccccc2Sc2ccccc2C#N)cc1 24751957 QHVWHFCUYIYFEV-UHFFFAOYSA-N 402.475 4.677 30 40 HJEB Cc1ccc(COc2ccc(/C=N/n3c(C)nnc(-c4ccccc4)c3=O)cc2)c(C)c1 27525677 KKVHGXBWNHKJFS-JVWAILMASA-N 424.504 4.692 30 40 HJEB Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@H](C)C(c1ccccc1)c1ccccc1 31379654 WNNWOPRQGQUJJR-HXUWFJFHSA-N 414.553 4.683 30 40 HJEB CCc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(F)cc4)CC3)c2c1 44167752 CRGUHZMFZNWCCD-UHFFFAOYSA-N 402.473 4.663 30 40 HJEB COc1cc(/C=N/c2cccc(C(=O)O)c2C)ccc1OCc1cccc(C(=O)O)c1 59249189 MWVSVCCFNPRANL-DHRITJCHSA-N 419.433 4.730 30 40 HJEB N#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc1 106734619 WQFSZQJTJWCZLN-MFOYZWKCSA-N 402.834 4.618 30 40 HJEB O=C(OCC#CCSc1nc2ccccc2o1)c1ccccc1Br 2369232 CFODWFAPUVDAIE-UHFFFAOYSA-N 402.269 4.543 30 40 HJEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(Cl)c2)[C@H]1c1ccccc1F 2705496 UUSHAYPCNPJRGM-LJQANCHMSA-N 415.848 4.642 30 40 HJEB COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(C#N)cc3)nc12 4273302 SSIMQXGQNYOUGF-UHFFFAOYSA-N 414.490 4.727 30 40 HJEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OC(=O)c1cccs1 9635912 QEBKLENIGIBCMU-LFVJCYFKSA-N 422.506 4.563 30 40 HJEB Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)c2c(-c3ccccc3)noc2n1 13641604 GJEICPIYJGGZKP-UHFFFAOYSA-N 400.463 4.872 30 40 HJEB C=CCOc1ccccc1/C=C1/SC(=S)N(c2ccc(OC)cc2OC)C1=O 35039157 NPKBOPALKXRBEM-XDHOZWIPSA-N 413.520 4.674 30 40 HJEB Cc1cc(C)c2nc3c(cc2c1)CN(Cc1cccnc1)/C(=N/C[C@H]1CCCO1)S3 35314477 LXLMCYPYIJXSMT-MONKAWABSA-N 418.566 4.890 30 40 HJEB CC(C)CN1C(=O)/C(=C\c2cc(Br)ccc2OCC#N)c2ccccc21 409121608 WZXZNQQFCBTFIR-PDGQHHTCSA-N 411.299 4.895 30 40 HJEB C[N+](C)C(=O)N=C1CC[C-](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 1560405460 ZZBWGJNZXOUKQS-UHFFFAOYSA-N 424.396 4.615 30 40 HJEB CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Br)cc1 4626459 RYVPYGYBLJNONT-KSSFIOAISA-N 408.336 4.950 30 40 HJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc(C)cc2)C2=C(C[C@@H](C)CC2=O)N1 4944102 SZSXSJRSDYAIGH-MWTRTKDXSA-N 401.510 4.551 30 40 HJEB N#C[C@H](C(=O)CCCC(=O)Nc1cccc([N+](=O)[O-])c1)c1cccc2ccccc12 6576479 ARLRSFXGWFQWRH-NRFANRHFSA-N 401.422 4.733 30 40 HJEB COc1ccc(-c2nc3n(n2)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N3)cc1 6732555 TXXCMTJYAWROGB-OAQYLSRUSA-N 418.472 4.751 30 40 HJEB Cc1c(C)n(CC(C)C)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12 9341187 NXIKGWLZDWUKKD-PGGKNCGUSA-N 410.909 4.556 30 40 HJEB C=CCSc1nnc(-c2ccccc2NC(=O)/C=C/c2ccc(OC)c(OC)c2)o1 23994071 BEIPYNYQFVFUAB-ZRDIBKRKSA-N 423.494 4.684 30 40 HJEB CCc1ccc2nc(NCCCNC(=S)Nc3cccc(C)c3)c(C#N)cc2c1 35311732 KBKQFBYPKHPPRR-UHFFFAOYSA-N 403.555 4.766 30 40 HJEB C=CCc1cc(/C=N/c2ccc(Br)c(C)c2)cc(OC)c1OCC(=O)O 59249251 IMRLQQQVDWKMBC-SSDVNMTOSA-N 418.287 4.709 30 40 HJEB CCOc1ccc(CCNC(C)=C2C(=O)CC(c3ccccc3)CC2=O)cc1OCC 100140256 HACFQVIVJVKXJR-UHFFFAOYSA-N 421.537 4.606 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(F)cc1 102449865 XGHLIVCNSMBELZ-IBGZPJMESA-N 403.457 4.505 30 40 HJEB CCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)cc1 408742469 PBAGQSPZGKFRIF-MFKUBSTISA-N 404.466 4.808 30 40 HJEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1 2245909 UOEVEFCHTTZCLB-IBGZPJMESA-N 416.458 4.564 30 40 HJEB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C#N)C1 4281027 SGNCHUDNHMEJMI-UHFFFAOYSA-N 411.527 4.684 30 40 HJEB CCOc1cc2c3c(c1)/C(=N\c1ccc4c(c1)OCCO4)C(=O)N3C(C)(C)C=C2C 4740320 LRNVNTAQNKMGTQ-NJNXFGOHSA-N 404.466 4.519 30 40 HJEB C=CCN(C(=O)CSc1nc2ccccc2[nH]1)c1nc(-c2ccccc2)cs1 6650417 CEEGOYUFFCGAEK-UHFFFAOYSA-N 406.536 4.998 30 40 HJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)Oc1ccccc1 16490604 KATACYOJMHKXCI-VWLOTQADSA-N 414.461 4.866 30 40 HJEB C=C(C)Cc1c(O[C@H](C)C(=O)O)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 20759683 FRWOKRGKIUVKRC-CQSZACIVSA-N 412.445 4.562 30 40 HJEB biogenic CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3Cl)nn1[C@H]2c1cccc(O)c1 28629139 JXDDWUWVQYIMSC-FQEVSTJZSA-N 420.900 4.962 30 40 HJEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)cc1 102803212 MRCRWLWLXAJOSS-JBCNATCCSA-N 419.864 4.975 30 40 HJEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)c1 409330926 NMVDQHFZOIHCHC-DEDYPNTBSA-N 422.506 4.543 30 40 HJEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccccn1 706048 HXGQTJZGWONYSH-UHFFFAOYSA-N 420.441 4.826 30 40 HJEB CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1 4794494 GLNBQXUDQCMQRN-QHCPKHFHSA-N 404.510 4.724 30 40 HJEB CCC[C@H]1S/C(=N/N=C/c2ccc(C)cc2C)N(Cc2ccc(OC)cc2)C1=O 5120445 OGAWVTFXORJNEL-ONRUDAJHSA-N 409.555 4.946 30 40 HJEB CCN(CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc(C)cc(C)c2s1 5122158 DJABMPTZKQFXSM-UHFFFAOYSA-N 406.555 4.773 30 40 HJEB CCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccs1 5883961 SCYQXHZGBFEDOF-OAHLLOKOSA-N 401.557 4.534 30 40 HJEB CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCC 97949518 LOHINUPMFMFJFD-UHFFFAOYSA-N 408.612 4.846 30 40 HJEB C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N/c1ccc(OC)cc1 101226267 UQUJDYWUFXBRDQ-YALZWYRPSA-N 409.536 4.855 30 40 HJEB C=CCN(Cc1ccc(C(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 224476760 YHOFTPMPUSTHCF-UHFFFAOYSA-N 420.534 4.624 30 40 HJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccccn4)c3C)S2)c(C)c1 409242120 MFKQMRPSILGDRN-MOSHPQCFSA-N 402.523 4.998 30 40 HJEB C=C(C)COc1ccc(-c2nc(N)nc(C)c2Oc2ccccc2OCC)c(O)c1 2427118 JRIPSDQOEUMDGW-UHFFFAOYSA-N 407.470 4.886 30 40 HJEB C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 8959566 GNYATQOKYZLVBV-UHFFFAOYSA-N 418.415 4.895 30 40 HJEB C=C(C)Cn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccncc1 16788654 NAJVEEDCJGUNSE-UHFFFAOYSA-N 413.934 4.609 30 40 HJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1c(F)cccc1Cl)c1c(O)n[nH]c1N2 18196538 ZAZMBJXAODYKIV-XYZCENFISA-N 415.877 4.928 30 40 HJEB CCOc1ccc2nc(NCCNC(=S)Nc3ccc(C)c(C)c3)c(C#N)cc2c1 35311784 FOBCFMLLOPYHAS-UHFFFAOYSA-N 419.554 4.521 30 40 HJEB N#Cc1c(NC(=O)CN[C@@H](c2ccc(F)cc2)c2cccs2)sc2c1CCC2 57281424 AIMVNAGALZCLLW-FQEVSTJZSA-N 411.527 4.627 30 40 HJEB O=C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc(Br)cc1 100395015 ZEFCSGSZLAJTOI-XSFVSMFZSA-N 400.059 4.606 30 40 HJEB CC1(C)CC2=C(/C(=N/Nc3ccccc3)C1)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]([N+](=O)[O-])O2 100929255 JGJYXNZHKWDLBN-RAORETRNSA-N 422.441 4.854 30 40 HJEB Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2cccc(Br)c2)S1 408751822 CHGUCRXDSWLSTK-OQLLNIDSSA-N 418.272 4.557 30 40 HJEB Cn1cc(CN2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)c2ccccc21 585295208 PYYCEAGPSWOOAV-NRFANRHFSA-N 414.538 4.982 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccccc1C 2364198 ATBNTLOOPRQAKY-UHFFFAOYSA-N 416.909 4.963 30 40 HJEB CC(C)(C)c1ccc(-c2nc(SCC(=O)Nc3ccccc3)nc(O)c2C#N)cc1 7995212 ZWHGZFKJQMXOOK-UHFFFAOYSA-N 418.522 4.749 30 40 HJEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccc(Cl)cc1Cl)n1ncnc1N2 9484312 JZGRSAPJZIHJLT-MGNBDDOMSA-N 401.253 4.594 30 40 HJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCC)[C@H]2c2ccccc2F)cc1 11914459 IHKBDGOONWIVEV-NRFANRHFSA-N 409.457 4.769 30 40 HJEB Cc1ccc(N/C=C2/C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)cc1 20132687 YAPPEXMUOJQYLS-HAHDFKILSA-N 418.518 4.790 30 40 HJEB CN(C(=O)CSc1nc2c(n1-c1ccccc1)CCCC2)C1(C#N)CCCCC1 21276212 SWQIYPNTOZKSTE-UHFFFAOYSA-N 408.571 4.528 30 40 HJEB Cc1nc(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)c(C#N)c(C)c1C 23223941 WLDAIIFTLHYJSP-GOSISDBHSA-N 420.494 4.535 30 40 HJEB CCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H](C(=O)OC)C(C)C 66345543 SUQNCOFVJNHEKQ-DEOSSOPVSA-N 406.526 4.942 30 40 HJEB in-vitro COc1ccccc1/N=N/C(=N/Nc1ccccc1OC)C(=O)Nc1ccccc1 104191515 BOTYLIAGVOSWOZ-JIFSVQRTSA-N 403.442 4.852 30 40 HJEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)S2)cc1 409211399 LSALKLUDVYIDQN-XDHOZWIPSA-N 420.446 4.545 30 40 HJEB N#Cc1cc2c(nc1SCC(=O)Nc1cc(Cl)cc(Cl)c1)C1CCN2CC1 664864 VOMXTIXFBRTCME-UHFFFAOYSA-N 419.337 4.688 30 40 HJEB COc1ccc(N2C(=O)C[C@@H](c3ccc([N+](=O)[O-])cc3)C3=C2CC(C)(C)CC3=O)cc1 1062062 HNSASPUYXOLIEB-IBGZPJMESA-N 420.465 4.767 30 40 HJEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 2239006 JUCRPXIKBKJNQS-UHFFFAOYSA-N 412.584 4.772 30 40 HJEB CN(/C=C/C(=O)c1ccc(Br)cc1)OC(=O)Nc1ccccc1Cl 3118750 CKLCDZJXLDUBGV-ZHACJKMWSA-N 409.667 4.894 30 40 HJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1C 4349855 DDPWWIBTNDCTIR-QHCPKHFHSA-N 402.494 4.610 30 40 HJEB O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)n1nc(SCc3ccccn3)nc1N2 18198666 WYNNAEBLORYINN-LJQANCHMSA-N 423.929 4.641 30 40 HJEB COC(=O)Nc1sc(N/N=C\c2ccc(OC)cc2OC)nc1-c1cccs1 31829206 ODGIKGMWVIBOOT-GRSHGNNSSA-N 418.500 4.513 30 40 HJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccccc2F)sc1C 102533013 HXTKEOJPCVRBDA-SELCWUDQSA-N 408.454 4.525 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccs2)cc1 102930335 VKQKHPYXVUTIMG-GROYHEBESA-N 410.520 4.756 30 40 HJEB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1N1CCCC1 107798640 XMQWMNHTTFMEMB-OVVQPSECSA-N 408.505 4.854 30 40 HJEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)/C=C/CO)[C@@]4(C)CC[C@@H]32)C1 118923858 SZYRMSDOAIWBAI-HXOLSDMUSA-N 400.559 4.615 30 40 HJEB O=[N+]([O-])c1ccc(COc2ccccc2/C=N/OCc2cccc([N+](=O)[O-])c2)cc1 408596512 ZUZICPUJYMWNCG-LPYMAVHISA-N 407.382 4.633 30 40 HJEB CCc1n[nH]c(=S)n1/N=C/c1ccc(OCc2c(F)cccc2Cl)c(OC)c1 948172 QZQADJFMIWHTTP-LSHDLFTRSA-N 420.897 4.765 30 40 HJEB CCN(CC)CCNC(=O)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 1735826 KFIRXYQYTCKSGG-ZMOGYAJESA-N 408.329 4.521 30 40 HJEB CCCCOC(=O)c1ccc(/N=C2\C=C(N3CCCC3)C(=O)c3cccc(O)c32)cc1 2239138 QLAXYOKZMMQFAP-LHLOQNFPSA-N 418.493 4.646 30 40 HJEB C=CCc1ccccc1OCCn1c(-c2ccc(OC)cc2)nc2ccccc2c1=O 2362506 ARTGJNNTCORTFQ-UHFFFAOYSA-N 412.489 4.880 30 40 HJEB Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c(Br)c1 3961638 GQCCMRGIPMUQHY-UHFFFAOYSA-N 405.317 4.587 30 40 HJEB CC[C@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(C)o1 6005246 SLGPVFHCTYGSCA-YVEFUNNKSA-N 413.543 4.763 30 40 HJEB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1ccc(C#N)cc1)oc1ccccc12 6637948 ZWYZBKQQLMAUBQ-CQSZACIVSA-N 414.417 4.650 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@@H]2c1ccc(OCc2ccccc2)cc1 12347822 FGKFHMYLASVXJT-HXUWFJFHSA-N 415.493 4.895 30 40 HJEB C=CCc1ccccc1OCCn1c([C@@H]2CC(=O)N(CCCC)C2)nc2ccccc21 14095558 GBBXSURFSQYORZ-OAQYLSRUSA-N 417.553 4.960 30 40 HJEB N#Cc1ccccc1S(=O)(=O)N(Cc1cccc(C(F)(F)F)c1)c1ccccc1 15395672 IVORYBNTLWNYOW-UHFFFAOYSA-N 416.424 4.973 30 40 HJEB COc1ccc(/N=C/c2ccc(N(CCC#N)S(=O)(=O)c3ccccc3)cc2)cc1 18191914 QLIBLEBTZXTNPJ-XIEYBQDHSA-N 419.506 4.555 30 40 HJEB N#CC[C@@H](CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1ccc(Cl)cc1 20389613 BCGBQUPVMUGVOU-ZDUSSCGKSA-N 418.202 4.958 30 40 HJEB O=C(Nc1ccc([N+](=O)[O-])cc1Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 97944578 ZZJBQRZXOUZYIZ-UHFFFAOYSA-N 418.599 4.655 30 40 HJEB CC/N=C1/S[C@@H](CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C1CCCC1 986993 JLTBFHFYLXXLLB-OBAOGOGRSA-N 414.358 4.585 30 40 HJEB C=CCc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(C)cc34)c(=O)oc12 1074405 DIGPSUMDCOBWDY-UHFFFAOYSA-N 400.478 4.592 30 40 HJEB CCCCOc1ccc(/C=N/n2cnnc2SCc2ccc(C)cc2)cc1OC 1914465 GQZJAMMVZITQBF-ZVHZXABRSA-N 410.543 4.949 30 40 HJEB C=CCOC(=O)c1c(N)n(-c2cc(Cl)ccc2Cl)c2nc3ccccc3nc12 2211810 RRNIXCDOAGRJRD-UHFFFAOYSA-N 413.264 4.806 30 40 HJEB CCn1c(S[C@@H](C)C(=O)Nc2ccccc2C#N)nnc1-c1ccc(Cl)cc1 3386239 UGEMLUGEZLSEDH-ZDUSSCGKSA-N 411.918 4.609 30 40 HJEB CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccccc1C 4577207 KSNINLQSRJJZCZ-DVCONVQISA-N 401.919 4.629 30 40 HJEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1cccc(C)c1 6504168 MJEURGRQANVWMZ-HKOYGPOVSA-N 409.902 4.963 30 40 HJEB CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 8415436 ICDQVGJOUYGNEB-OAQYLSRUSA-N 423.463 4.603 30 40 HJEB C=CCOc1ccc(C(=O)N2CCC(C(=O)c3nc4ccccc4s3)CC2)cc1 12132416 KXAVPEGCUBKWNC-UHFFFAOYSA-N 406.507 4.596 30 40 HJEB C=CCn1c(=S)[nH]c2cc(C(=O)Nc3nc4c(C)cc(C)cc4s3)ccc2c1=O 12553748 XZXQXKDZZIUGRP-UHFFFAOYSA-N 422.535 4.724 30 40 HJEB C=CCn1c(SCc2csc(-c3cccc(OC)c3)n2)nnc1-c1ccncc1 14185458 BMFWTYJABXQDCY-UHFFFAOYSA-N 421.551 4.951 30 40 HJEB Cc1ccc2cc(C#N)c(NCCNC(=O)Nc3ccccc3C(F)(F)F)nc2c1 35312173 VNVUBSYGHFDBOO-UHFFFAOYSA-N 413.403 4.667 30 40 HJEB COc1ccc(Cn2c(SCc3cccc(C#N)c3)nc3ccsc3c2=O)cc1 71768750 CSCFJCHORPUFLZ-UHFFFAOYSA-N 419.531 4.679 30 40 HJEB C=CCN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 225022359 MIJSXKCWFTUHAS-UHFFFAOYSA-N 410.451 4.768 30 40 HJEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(Cl)cc1 409160267 FMOAXPZIOXPFBA-MPSNRTQHSA-N 412.876 4.566 30 40 HJEB C=CCc1ccc(OCC(=O)N2CCC(c3nc4ccccc4s3)CC2)c(OC)c1 8086237 BERZYCWSBOJKRR-UHFFFAOYSA-N 422.550 4.818 30 40 HJEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2ccc(C)cc2)ccc1O 18197029 RDHLYPQUBODNQM-QHCPKHFHSA-N 415.493 4.768 30 40 HJEB C=CCn1c(COc2cccc(C)c2C)nnc1SCc1ccc([N+](=O)[O-])cc1 59176629 NSOGRVOTPDINMD-UHFFFAOYSA-N 410.499 4.860 30 40 HJEB O=C1C(=O)N(c2nccs2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1cc2ccccc2o1 102709490 XFVAIDARCDJGSR-SELCWUDQSA-N 420.421 4.655 30 40 HJEB CCCOc1c(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCC 210440872 MSYMSDLMPGGALZ-JAIQZWGSSA-N 422.825 4.790 30 40 HJEB C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@H]1CC[C@@H](C)CCOC(=O)CCC(=O)O 247932990 RJFVWGBZBUWHAM-WPCBAXQWSA-N 408.579 4.970 30 40 HJEB biogenic,in-vitro C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cccc(Br)c1 2362452 DMBSKHHXHMEYIE-UHFFFAOYSA-N 414.328 4.869 30 40 HJEB C=CCc1ccccc1OCCOc1ccccc1/C=C1\SC(=S)N(C)C1=O 2958073 ZONZMZXHHRMEHP-HKWRFOASSA-N 411.548 4.704 30 40 HJEB CC(C)(C)c1ccc(S(=O)(=O)CCSc2nc3c(cc2C#N)CCCC3)cc1 5353979 SSFQHAPVFRZANZ-UHFFFAOYSA-N 414.596 4.696 30 40 HJEB COc1cccc(/C=C/C(=O)c2ccc(OC(F)F)cc2OC(F)F)c1OC 7747626 XETXIOBCIHDHFZ-RMKNXTFCSA-N 400.324 4.803 30 40 HJEB Sc1nnc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1ccc(Cl)c(Cl)c1 15987714 VMWVYUDRQDYCBN-UFFVCSGVSA-N 415.309 4.813 30 40 HJEB COc1cccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)c1 32984256 HGPDENDDBXELKJ-UHFFFAOYSA-N 419.502 4.962 30 40 HJEB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)C(C(C)=O)=CC[C@@H]32)C1 36418227 UCOLWRRHMWHIQI-FGKFMBBISA-N 416.558 4.628 30 40 HJEB COCCN1C(=O)/C(=C/c2cccc(Cl)c2)S/C1=N\c1ccc(OC)cc1 408931202 IJWJFWAUZVRFJW-GTFONSFASA-N 402.903 4.599 30 40 HJEB C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)c1 2493279 NIJNUARVFJGCOA-QFIPXVFZSA-N 410.429 4.503 30 40 HJEB aggregator Cc1c(C#N)c(NC(=O)CN(C)[C@@H]2CCCc3ccccc32)n(Cc2ccco2)c1C 7454395 DZQMPFOOJYWJLQ-HSZRJFAPSA-N 416.525 4.566 30 40 HJEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccccc1 9448000 ASSQFEYCRYXLCI-GFCCVEGCSA-N 418.444 4.668 30 40 HJEB COc1ccccc1[C@@H]1C2=C(C[C@@H](c3ccc(O)cc3)CC2=O)Nc2onc(C)c21 13553055 CTARWZAPAWAXRO-QRQCRPRQSA-N 402.450 4.655 30 40 HJEB Cc1cc(N(CCC#N)CCC#N)ccc1/C=C1\N=C(/C=C\c2ccccc2)OC1=O 17215657 XQHPEBMPKYNMKS-PEXWYOMYSA-N 410.477 4.638 30 40 HJEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccccc3)sc2c1 102519325 VUYZPHDUFOSYIG-LFVOPCPISA-N 416.458 4.824 30 40 HJEB C=CCOc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1 408629634 FLLLMGRRVQOEBL-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB N#Cc1ccc(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)cc1 2616616 QXNNKLOJAGYHOM-UHFFFAOYSA-N 402.504 4.961 30 40 HJEB O=C1C2=C(Nc3nc(C(F)(F)F)nn3[C@@H]2c2ccc(Cl)cc2)c2ccccc21 3305556 VESCKOSDWGFZCO-OAHLLOKOSA-N 402.763 4.573 30 40 HJEB CCCCNC(=S)N(C)/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 3315666 UCKKDRLPGJIQSZ-ZVHZXABRSA-N 419.978 4.868 30 40 HJEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ccccn2)cc1 4863924 QBKCPLGHFYQDRO-HXUWFJFHSA-N 402.450 4.755 30 40 HJEB C=CCn1c(=O)c2ccccc2n2c(SCc3ccc(C(C)(C)C)cc3)nnc12 5277502 JHEXVHASGVKXSD-UHFFFAOYSA-N 404.539 4.820 30 40 HJEB CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 6785492 CVOJGXKHTBZOHE-JOCHJYFZSA-N 401.462 4.929 30 40 HJEB COc1ccc(C)cc1-n1c(SCc2ccccc2C#N)nc2ccccc2c1=O 7005506 XSADMSPRLXPMMN-UHFFFAOYSA-N 413.502 4.867 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(F)cc2)cc1 8892650 WSFBLUVDSGCYDE-IBGZPJMESA-N 422.481 4.990 30 40 HJEB COc1ccc(-n2c(SCc3cc(C#N)ccc3F)nnc2-c2ccncc2)cc1 11235726 XPOIDLPCPAXDII-UHFFFAOYSA-N 417.469 4.641 30 40 HJEB C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3cccc(OC)c3OC)c12 23967710 UVRWGDFGMRJWIZ-BUHFOSPRSA-N 401.466 4.697 30 40 HJEB CCOc1ccc(C(=O)C2=CN(c3ccccc3)c3ccccc3S2(=O)=O)cc1 32984288 YMSXSCQWQHFJMT-UHFFFAOYSA-N 405.475 4.735 30 40 HJEB Cc1cc(/C=N/Cc2ccc(C(=O)O)cc2)c(C)n1-c1ccc(C(=O)O)c(Cl)c1 59248427 JRUUWCJOGBBHGM-WYMPLXKRSA-N 410.857 4.763 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(F)cc2)cc1 102930019 LGZYLZSEIKUJNS-WOOAAIBNSA-N 422.481 4.834 30 40 HJEB CCCC[C@@H]1S/C(=N\c2ccccc2)[C@@H](S(=O)(=O)c2ccc(C)cc2)C1=O 102983852 PRKFSGBGRQKQJB-OJHNGRGQSA-N 401.553 4.742 30 40 HJEB CCOc1cc(/C=N\OCC(=O)Nc2ccccc2C)ccc1OCc1ccccc1 107954114 FBXXYVWNSQADIT-QQXSKIMKSA-N 418.493 4.962 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Cl)c2)cc1 6498788 BISMJKPQMSNGKG-LJQANCHMSA-N 408.841 4.728 30 40 HJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2nncc3ccccc23)cc1 8824693 VZYBZBXXDXVXRX-JVWAILMASA-N 420.476 4.937 30 40 HJEB COc1ccc(OC)c([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3onc(C)c32)c1 9482078 KYFDNVNWBPHYJY-QMHKHESXSA-N 416.477 4.958 30 40 HJEB C=CCOc1ccc(/C=C2/SC(=S)N(c3cc(C(=O)O)ccc3C)C2=O)cc1 35040860 WBIMQHQQKNKJJD-WOJGMQOQSA-N 411.504 4.664 30 40 HJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 102719459 CBIUUGBEFJWRIO-UYTDBDHRSA-N 419.220 4.509 30 40 HJEB CCCCCCCCSC(SCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)CO 104215656 ABBLQBVOPDTFFK-HSALFYBXSA-N 424.713 4.575 30 40 HJEB CCC(=O)O[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@@H](OC(=O)CC)[C@@]3(C)CC[C@@H]12 118931490 YXMVVUNPKPIUQA-NOXHEIMVSA-N 416.558 4.772 30 40 HJEB C=CCN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(F)c1 225109093 MFXXWXAMAJRBGT-UHFFFAOYSA-N 423.815 4.888 30 40 HJEB CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 853731 PFISDCZQAMSTEK-YADARESESA-N 417.505 4.620 30 40 HJEB C=CCN1C[C@H](c2nc3ccccc3n2CCCOc2ccc(C)c(C)c2)CC1=O 4910460 WDLWYFSNEMKGCM-HXUWFJFHSA-N 403.526 4.624 30 40 HJEB O=C1N/C(=N/c2ccccc2F)S/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 5376606 HXHGRFQNDYQUKA-WOJGMQOQSA-N 409.398 4.886 30 40 HJEB C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@H](C)CC 11416495 DBBQWVUXQYORJW-MRXNPFEDSA-N 422.620 4.615 30 40 HJEB COc1cc(C#N)ccc1OCc1cccc(COc2ccc(C#N)cc2OC)c1 12817879 AWJDXFWRYLNSFU-UHFFFAOYSA-N 400.434 4.605 30 40 HJEB CCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)O 17527457 XPCBQARLSPQUSM-SFHVURJKSA-N 422.522 4.636 30 40 HJEB CC(C)(C)c1cc([C@@H]2C3=C(CCCC3=O)Nc3[nH]nc(O)c32)cc(C(C)(C)C)c1O 18200417 PJUITQBRDZSQDN-QGZVFWFLSA-N 409.530 4.980 30 40 HJEB Cc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(Cl)cc3C)C(=O)N2C)cc1C 54979082 HMNPPDKAVNRTRV-QCLNCQLRSA-N 415.946 4.855 30 40 HJEB N#Cc1ccccc1CSc1nnc2c3cc(-c4ccc(Cl)cc4)nn3ccn12 90610264 YEVOUCIBNCNHJH-UHFFFAOYSA-N 416.897 4.861 30 40 HJEB COc1cc(/C=N/c2cccc(C(=O)O)c2C)ccc1OCc1ccc(C(=O)O)cc1 408965527 IGWILVUBZFOVPI-DHRITJCHSA-N 419.433 4.730 30 40 HJEB CCOC(=O)/C(=C/C(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1 409190846 WVQSRMKIRYGDQY-WJDWOHSUSA-N 408.679 4.844 30 40 HJEB CNC(=S)N/N=C/c1ccc(OCCOc2ccc(C3CCCCC3)cc2)cc1 4512457 LKMXEUQIFZVFEH-KOEQRZSOSA-N 411.571 4.620 30 40 HJEB COc1cc(/N=C/c2cccc([N+](=O)[O-])c2O)ccc1-c1cc2ccccc2oc1=O 9113223 UJUGVEKZWVYVDA-ZMOGYAJESA-N 416.389 4.833 30 40 HJEB Cc1ccccc1/C=C1\Oc2cc(OC(=O)c3ccc4c(c3)OCO4)ccc2C1=O 12858840 FZWUOWIWMCXDQF-YVNNLAQVSA-N 400.386 4.559 30 40 HJEB biogenic COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1CSc1ccccn1 33960891 CWGZZZKDJOVATL-LSHDLFTRSA-N 421.498 4.516 30 40 HJEB CC(C)c1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(C#N)cc2c1 35288915 NMVQVXFDDOXKIF-UHFFFAOYSA-N 419.506 4.732 30 40 HJEB C=CCc1cc(/C=N/NC(=S)NCC)cc(OCC)c1OCc1ccc(C)cc1 108024322 ZQOVQWXCNZOYCY-MFKUBSTISA-N 411.571 4.519 30 40 HJEB C=CCOc1ccc(/C=C2\S/C(=N/c3ccccc3)N(CCOCC)C2=O)cc1 408928468 BQGROUOPXRVMQC-AVBTWHCCSA-N 408.523 4.892 30 40 HJEB O/N=C/c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1 409041943 LHASZOCOVUEXML-CNHKJKLMSA-N 403.045 4.738 30 40 HJEB O=C(NC(Nc1ccc(F)c(F)c1F)(C(F)(F)F)C(F)(F)F)c1ccccc1 2333867 WAGNBHFRRWSFQU-UHFFFAOYSA-N 416.243 4.767 30 40 HJEB CC1=C(C(=O)N2CCCCC2)[C@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1 3073730 HAAZJYHKOSSUSE-NRFANRHFSA-N 412.961 4.957 30 40 HJEB C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(C2CCCCC2)cc1 4966371 UYIHSSTUGDRKOS-CJLVFECKSA-N 415.515 4.653 30 40 HJEB C=CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)c1 10336760 UMUZXNVBNYSDPE-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB CC1(C)CC2=C(/C(=N/Nc3ccccc3)C1)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]([N+](=O)[O-])O2 100929258 JGJYXNZHKWDLBN-MFYJFPICSA-N 422.441 4.854 30 40 HJEB C#C[C@@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](OC(C)=O)CC[C@@H]34)[C@@]2(C)C[C@H]1OC(C)=O 118915150 BANSTEIUNHFJQD-SAJPCCABSA-N 400.559 4.752 30 40 HJEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCC(C)C)c(OC)c3)C2=O)s1 136742114 KRCLJALYMVJTRJ-HNNQCDMISA-N 417.556 4.562 30 40 HJEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)ccc1OC 408863924 VLWFPBSBRIYSFG-WQRHYEAKSA-N 402.903 4.947 30 40 HJEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OC 408892903 AHHXXNCMAYLDSW-UHFFFAOYSA-N 402.874 4.875 30 40 HJEB CCOc1ccc(/C=N/c2cc(C(=O)OC)ccc2C)cc1I 408905979 GTZJDXHPECNXOC-RGVLZGJSSA-N 423.250 4.536 30 40 HJEB CN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)SC1=Nc1ccc2ccccc2c1 409011176 MPQSLHJKLGJZOG-UBWZAKNHSA-N 419.506 4.503 30 40 HJEB C=CCc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc(OC)c1O 409239557 HGSBWPLWFUORQQ-TWGQILOBSA-N 424.522 4.762 30 40 HJEB CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409304030 JAJPSFUTQGAFFH-UHFFFAOYSA-N 420.469 4.633 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cc(Cl)c(O)c(Cl)c1 1531383399 IVLBIJWZSJKAAE-WYMPLXKRSA-N 410.260 4.958 30 40 HJEB Cc1cc(Oc2ccccc2C#N)ncc1NC(=O)C[C@@H](O)c1ccc(Cl)cc1 1644358054 FWEWFQFLZXQJQT-LJQANCHMSA-N 407.857 4.770 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C(C)(C)C)cc2)o1 702768 UGBSXRXZOACBIS-GHTZIAJQSA-N 423.509 4.643 30 40 HJEB Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2 2238987 LTRHHYCDHDAFSE-UHFFFAOYSA-N 422.535 4.589 30 40 HJEB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)Cc3cccc4ccccc34)c2C#N)C1 2617387 KYAWYIHFUHLMPZ-OAHLLOKOSA-N 418.518 4.622 30 40 HJEB N#Cc1c(NC(=O)c2ccc(COCC(F)(F)C(F)F)cc2)sc2c1CCC2 2779243 APNXKEHJWJTWJS-UHFFFAOYSA-N 412.408 4.778 30 40 HJEB C=CCN1C[C@H](c2nc3ccccc3n2CCCOc2c(C)cccc2C)CC1=O 4910389 HYWDXAWXRFBBMB-HXUWFJFHSA-N 403.526 4.624 30 40 HJEB CCCCNC1=C/C(=N\c2ccc(C(=O)OCCCC)cc2)c2c(O)cccc2C1=O 5792567 KKHVKUYEGYIVKI-NHFJDJAPSA-N 420.509 4.940 30 40 HJEB Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(C(=O)c1cccs1)[C@@H]1CCCCN21 5936116 IDMGGRDKWDCZOA-NZQKXSOJSA-N 402.523 4.550 30 40 HJEB Cc1cc2nnc(SCC(=O)Nc3ccccc3SCC#N)n2c2ccccc12 9637740 WWZSHEDYIZIRHC-UHFFFAOYSA-N 419.535 4.537 30 40 HJEB C=CCc1cccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1O 12379103 IZPCWYMDCJRDDQ-USHMODERSA-N 409.533 4.842 30 40 HJEB N#CC(C#N)=c1ccc2c(c1)N1C3=C(CCCC3)[C@H](c3ccccc3)[C@@H]3CCCC[C@]31N=2 13511705 GCAYKRDFPMWOOZ-MXSCXNJPSA-N 418.544 4.836 30 40 HJEB C=CCN(CC=C)C[C@@H](C(C)=O)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 31841560 IOCCDVLNDBHVFM-GMAHTHKFSA-N 417.505 4.510 30 40 HJEB COc1cccc(OCc2cc(/C=N\Nc3ccc([N+](=O)[O-])cc3)ccc2OC)c1 34807139 ZGPOUHBNYYMBET-UCQKPKSFSA-N 407.426 4.637 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(F)cc2)cc1 6691011 HABPJENIXFZNNJ-QHCPKHFHSA-N 415.464 4.955 30 40 HJEB C#CCOc1ccc(C[C@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 6960584 XHJMCCZZRYTFFJ-LJQANCHMSA-N 415.898 4.562 30 40 HJEB C=CCn1c(SCC(=O)c2ccc(N3CCCC3=O)cc2)nnc1C1CCCCC1 7764068 NUHASMKHFQVSON-UHFFFAOYSA-N 424.570 4.614 30 40 HJEB CCc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9456696 VKKYWBJXTIIYIV-HXUWFJFHSA-N 422.868 4.982 30 40 HJEB O=[N+]([O-])c1cc2oc3c(c2c(/C=N/c2ccc(Br)cn2)c1O)CCCC3 16430013 KTFHIULDLMXNMG-ZVBGSRNCSA-N 416.231 4.834 30 40 HJEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C)nn2[C@@H]3c2cc(F)cc(F)c2)cc1 18222430 HRUNBBBVXULVRB-IVZQSRNASA-N 406.436 4.589 30 40 HJEB COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(CC(C)C)C2=O)c([N+](=O)[O-])c1 101550803 XKVATFFBIDHZDU-ZUBIIHIGSA-N 411.483 4.863 30 40 HJEB Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 102802587 WFPUONNYJFGTTG-MRJHHRETSA-N 414.417 4.530 30 40 HJEB COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OC(C)C 408913187 TYUTUFREDWJRFY-UHFFFAOYSA-N 401.256 4.708 30 40 HJEB C#CCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3F)c3ccccc23)C1=O 409143623 MUQPTBPMYGLOTP-STZFKDTASA-N 420.465 4.529 30 40 HJEB COc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 409213473 VWQZXCSIJQHARJ-HYARGMPZSA-N 401.871 4.867 30 40 HJEB C=CCSc1nnc2c(n1)O[C@@H](c1cccc(F)c1)N(C(=O)CC)c1ccccc1-2 2122469 ADHFVXFTTWTCQK-NRFANRHFSA-N 422.485 4.790 30 40 HJEB Cc1ccc(-n2c(C)cc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)c2C)cc1 2680307 XZHWQDPFLLCFQU-ZMFRSBBQSA-N 416.550 4.935 30 40 HJEB C=CCNC(=S)NCc1c(Cl)cccc1O[C@@H]1C[C@]2(C(C)C)CC[C@@]1(C)O2 4110239 XLRVJAYDQBPAOZ-NRSPTQNISA-N 408.995 4.605 30 40 HJEB CC(=O)/N=C1\NC(=O)/C(=C/c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)S1 8425943 FALAFNXUBXHQBU-MFOYZWKCSA-N 421.305 4.679 30 40 HJEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(NC(=O)c3ccc(F)cc3)c2)c1O 8935068 ZUJUEVRIPWJRLJ-ZMOGYAJESA-N 423.400 4.841 30 40 HJEB CCn1cc(/C=C2/Oc3cc(OCC(=O)OC(C)(C)C)ccc3C2=O)c2ccccc21 8993456 ZLHQVBRVTRVWKS-WSDLNYQXSA-N 419.477 4.998 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccs4)nc3c1[C@@H]2c1ccco1 13575676 HEYJYRUWRCXZCB-QGZVFWFLSA-N 418.478 4.613 30 40 HJEB CCOc1ccc(NC(=O)[C@@H](C)Sc2nc(C)cc(C(F)(F)F)c2C#N)cc1 14672324 WVJLDXGLAQKEMF-GFCCVEGCSA-N 409.433 4.799 30 40 HJEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)C2CCC2)C1 19235458 VSTPTHOVTUQEPZ-MHZLTWQESA-N 416.565 4.526 30 40 HJEB Cc1cc(C)c2cc(C#N)c(N3CCCN(C(=S)Nc4ccccc4)CC3)nc2c1 20151281 BCRJSLGBCFZXGC-UHFFFAOYSA-N 415.566 4.632 30 40 HJEB CC/N=C1\S/C(=C\c2ccc(Sc3nc4ccc(C)cc4[nH]3)o2)C(=O)N1CC 59105259 KZKBSWVUEFRPFB-HBDKKIGRSA-N 412.540 4.928 30 40 HJEB CSc1ccccc1/N=C/c1cc(C)n(-c2cc(C(=O)O)cc(C(=O)O)c2)c1C 59248361 XUGISIPWSVSBRR-FSJBWODESA-N 408.479 4.963 30 40 HJEB COc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1I 59426344 XMAIEODCSQFEAG-KEBDBYFISA-N 422.291 4.862 30 40 HJEB CC1(C)[C@H]2CC[C@@]1(C)/C(=N/N=C1\NC(=O)/C(=C\C=C\c3ccc([N+](=O)[O-])cc3)S1)C2 103774098 HBDJSDPWYIRZES-CMNWKQKGSA-N 424.526 4.913 30 40 HJEB FC(F)C(F)(F)COP(OCC(F)(F)C(F)F)OCC(F)(F)C(F)F 111336201 PUZURCZFQYUHAC-UHFFFAOYSA-N 424.118 4.964 30 40 HJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)c(OC)c1 18068275 RQAWIVCSDSMCPR-NRFANRHFSA-N 415.489 4.641 30 40 HJEB Cc1ccc(N/N=C(\C(=O)c2ccc(Br)cc2)C(=O)C(F)(F)F)cc1 100834065 BTGWCCGTDZCJRT-OEAKJJBVSA-N 413.193 4.540 30 40 HJEB COc1ccccc1[C@H]1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1Cc1ccco1 102618065 WABKWRRPWGWEBA-NHFXJNLRSA-N 423.852 4.564 30 40 HJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)cc1 102860236 HILNIEFWVARGEX-HOGKFDNTSA-N 417.461 4.609 30 40 HJEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccccc3C)n2)cc1OC 662019 DSQRHAPGGORRHE-UHFFFAOYSA-N 419.506 4.677 30 40 HJEB COc1ccc(/C=N/N=C2\S[C@H](C)C(=O)N2Cc2cccc3ccccc23)cc1 2347260 VWXCDUOXEPICLJ-FTBXNCMOSA-N 403.507 4.702 30 40 HJEB CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(Cl)cc1 6001513 AURFPNKMHBPWOS-OAHLLOKOSA-N 415.946 4.736 30 40 HJEB Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 8997039 FQAXBGFUSZFPNI-IBGZPJMESA-N 408.841 4.728 30 40 HJEB CN(C)Cc1cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc(CN(C)C)c1O 16958807 CVOYMYCDKPITPZ-SOFGYWHQSA-N 407.341 4.718 30 40 HJEB C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)C(C)C)C1 19085394 UDLACCXBCORHTR-XMMPIXPASA-N 410.583 4.525 30 40 HJEB C[C@H]1C[C@H](C)CN(Cc2c(O)ccc3c2O/C(=C/c2cn(C)c4ccccc24)C3=O)C1 20625351 IHGLGZSYDZUANB-GFBWLHLPSA-N 416.521 4.978 30 40 HJEB COC(=O)c1nc(N/N=C\c2ccc(Br)cc2)sc1-c1ccccc1 33489423 AZJKETOTHQEIPE-JAIQZWGSSA-N 416.300 4.805 30 40 HJEB COc1c(Cl)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Br 409089647 OMJVJQUVWZQZGJ-AERZKKPOSA-N 408.605 4.971 30 40 HJEB CSc1nn(-c2cc(Oc3ccc(C)cc3)nc(-c3ccccc3)n2)c(N)c1C#N 632461 UCVNEDFMGVLFEY-UHFFFAOYSA-N 414.494 4.606 30 40 HJEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1Cl)c1ccc(F)cc1 934476 IYDDBJKZYXJJKD-MRXNPFEDSA-N 414.845 4.719 30 40 HJEB N#Cc1ccccc1NC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12 3385371 GIYQLMBUHTVXKJ-UHFFFAOYSA-N 413.458 4.630 30 40 HJEB C=CCn1c(SCC(=O)N(C)C)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 5776442 ZJSRJASQPYCJQU-HNNXBMFYSA-N 418.632 4.524 30 40 HJEB CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(C(C)C)cc1 5977346 DVKYETOFKMNDRP-QGZVFWFLSA-N 409.555 4.816 30 40 HJEB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C)C2 17092051 WNKHLOURKHBMRN-SNVBAGLBSA-N 419.959 4.533 30 40 HJEB CCCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/c1ccc(OC)cc1 97466970 GTHSZGHNAYRLOC-JHHKTYBCSA-N 412.511 4.726 30 40 HJEB Cc1cc(C)c(S(=O)(=O)Oc2ccc(/N=C/c3ccc4c(c3)OCO4)cc2)c(C)c1 100112332 ARIZKPBCNBYHHN-ZMOGYAJESA-N 423.490 4.859 30 40 HJEB N#CCc1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)cc1 226091856 NQVAMPYPGQSENB-UHFFFAOYSA-N 413.452 4.737 30 40 HJEB C#CCOC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)c(Cl)c1 226334553 YAWFXDMUSBBWLC-UXBLZVDNSA-N 405.675 4.871 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(F)cc2)cc1 1465794 ATYWPZMPEQTTTP-QHCPKHFHSA-N 421.468 4.546 30 40 HJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc([N+](=O)[O-])cc1 2215269 ORAIUFUFNAYAMN-UHFFFAOYSA-N 416.890 4.897 30 40 HJEB N#Cc1ccccc1NC(=O)CNc1ccc([C@H](C#N)c2ccccc2)c(Cl)c1 3413491 NWAOXDQPBRIFNQ-HXUWFJFHSA-N 400.869 4.918 30 40 HJEB NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(Cl)c(C(F)(F)F)c1 5009230 XZIZNZGHINSMMS-UHFFFAOYSA-N 409.820 4.685 30 40 HJEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC 5524778 RILWMSALNAVNLI-HSZRJFAPSA-N 415.493 4.762 30 40 HJEB CC1=CC(=O)[C@H](C(=O)Nc2ccccc2)[C@@H](c2ccccc2)[C@@H]1C(=O)Nc1ccccc1 15080109 VKERHOBJPKFSOS-DSITVLBTSA-N 424.500 4.809 30 40 HJEB Cc1cc(C)c(NC(=O)C[C@@H]2S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)c(C)c1 101650837 HHGUMOYMYPGJQY-SMIQVMJNSA-N 409.555 4.819 30 40 HJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)c1ccc(OC)cc1 107551198 ARBPVVCJDRDYMA-UHFFFAOYSA-N 423.538 4.589 30 40 HJEB O=C(O)c1ccc(/N=C2\S[C@H](Cc3ccccc3)C(=O)N2[C@H]2C[C@H]3CC[C@H]2C3)cc1 107598945 IQRZUYROAKIOPI-FLLPQQMISA-N 420.534 4.748 30 40 HJEB COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H]3O[C@@H]3[C@@]21C 119197207 KKMYMCYFRPKELI-AQJNYDNBSA-N 404.591 4.583 30 40 HJEB CCOc1cc(/C=N\Nc2ccccc2)ccc1OCC(=O)Nc1ccccc1C 409007897 RMNQXWKJBGRIJL-XYGWBWBKSA-N 403.482 4.857 30 40 HJEB CCOc1cc(/C=N/Nc2nc(C)cs2)ccc1OC(=O)c1ccc(OC)cc1 409058236 JPIDHZYCGIBBQN-WSDLNYQXSA-N 411.483 4.524 30 40 HJEB C[C@H]1CCc2c(sc(NC(=O)COc3cccc(Br)c3)c2C#N)C1 715925 KZYAHZWBQDYPPW-NSHDSACASA-N 405.317 4.525 30 40 HJEB Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)c1 2397926 FRZWTRBYHLGKFM-LGJNPRDNSA-N 424.464 4.511 30 40 HJEB N#Cc1ccc(NC(=O)CNc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1 3405592 ZXICOVFKEPIFOY-UHFFFAOYSA-N 404.857 4.515 30 40 HJEB Cc1c(O)ccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3O)n2)c1O 4535001 LVRCKDWSLSUVIY-AFUMVMLFSA-N 412.449 4.682 30 40 HJEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/N1CCN(c2ccc(Cl)cc2)CC1 5174399 AXNWYWDFZWGMIC-BUVRLJJBSA-N 414.340 4.644 30 40 HJEB COc1ccc(COc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2)C3=O)cc1 5959411 RYWSNCONMHJNLB-CFRMEGHHSA-N 418.445 4.908 30 40 HJEB biogenic C=CCN(C(=O)c1ccc(Cn2cccn2)cc1)c1nc(-c2ccccc2)cs1 10642818 RONAAYLVSUGZQD-UHFFFAOYSA-N 400.507 4.888 30 40 HJEB COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccccc2)c1 18207818 MJPSJHRLWDBVNR-OAQYLSRUSA-N 403.409 4.617 30 40 HJEB COC(=O)C[C@H](O)CC(=O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C 35951658 KYRVMHRSMHMKAP-DRUFCSCSSA-N 423.484 4.925 30 40 HJEB CCc1ccc([C@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 44859104 OQIVUFWUHAZQAN-QHCPKHFHSA-N 412.493 4.720 30 40 HJEB COc1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2Cl)cc1OC(F)F 89459757 ZQXOMXIMPCFZGI-QHHAFSJGSA-N 423.843 4.683 30 40 HJEB CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)Nc2c(C)cc(C)cc2Cl)C1=O 101661665 DZSOLZWCRDSEOP-OAQYLSRUSA-N 407.942 4.566 30 40 HJEB C=CCc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(OCC)c1O 409169727 YUQKFMRBRCJQCM-UDWIEESQSA-N 420.490 4.628 30 40 HJEB COc1ccc(/C=N/n2cn[nH]c2=S)cc1COc1cc(C)c(Cl)c(C)c1 2791819 OAYCCAADNJVMKL-LSFURLLWSA-N 402.907 4.681 30 40 HJEB COC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)S/C(=C\c2cccnc2)C1=O 4688365 IILPOQLTNJPSIP-AUWJEWJLSA-N 407.278 4.542 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccc(Cl)c2)no1 5800486 QZBDUGKBVRGLLY-GOSISDBHSA-N 412.804 4.558 30 40 HJEB C[C@H](O/N=C/c1ccccc1OC(F)F)C(=O)N1CCC(Cc2ccccc2)CC1 21701027 MWJHCDPXFFWCSQ-GNYKCMPYSA-N 416.468 4.508 30 40 HJEB COC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(C)C3=O)o2)c1 101371823 BJRBODRFGSYGNK-TWGQILOBSA-N 418.474 4.967 30 40 HJEB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/C1CCCCCC1 103459125 MUYBGPCDLISENX-LRWZUSMTSA-N 407.967 4.711 30 40 HJEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Br)cc1 224727805 LHMIQPZYDPGYBV-UHFFFAOYSA-N 420.250 4.849 30 40 HJEB C[C@H]1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1 3873111 ZCGOMHNNNFPNMX-PWHVSVGCSA-N 420.528 4.894 30 40 HJEB biogenic,in-vitro CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1/N=C(/SC)N1CCOCC1 19797192 LDSYEQQDJXQANS-XUTLUUPISA-N 424.975 4.928 30 40 HJEB Cc1ccc(CN2c3ccccc3C(=O)/C(=C\Nc3ccccc3C)S2(=O)=O)cc1 20558766 CQWAQSQOKNULSW-HZHRSRAPSA-N 418.518 4.790 30 40 HJEB C=CCOc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1 23260521 IVWJPZOJCSQQNH-CXUHLZMHSA-N 424.456 4.819 30 40 HJEB C=CCc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(OC)c1O 408528870 FNLVRQSZDQPMLY-BOPFTXTBSA-N 400.887 4.674 30 40 HJEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OC(C)C 409163852 YRPBOTVGUNEQMK-CIAFOILYSA-N 422.506 4.981 30 40 HJEB CCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1OC 409280038 AKTKAHXLAVQDLS-UHFFFAOYSA-N 405.498 4.734 30 40 HJEB Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/Nc2nc3ccccc3n2C)c1C 7343448 YTZDKTLQDZUYQU-YDZHTSKRSA-N 402.458 4.643 30 40 HJEB CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 19315104 MSLSLNQMUHUUML-JOCHJYFZSA-N 423.509 4.505 30 40 HJEB C=CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3cccc(Br)c3)oc12 73641789 SDTHMRQAKNOBQO-UHFFFAOYSA-N 403.188 4.508 30 40 HJEB CC/N=c1/scc(-c2ccco2)n1/N=C/c1c(C)nn(-c2ccccc2)c1Cl 103458833 RUZFGRQQLUOLSK-KNZXMQTDSA-N 411.918 4.760 30 40 HJEB COCC/N=c1/scc(-c2ccc(F)cc2)n1/N=C/c1cccc(C(F)(F)F)c1 105762404 JUEANKASYFUADT-VEKYBSPSSA-N 423.435 4.804 30 40 HJEB COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1 408720872 GQCAMDJWJVOION-UNOMPAQXSA-N 420.446 4.545 30 40 HJEB O=C1NC(=Nc2ccccc2F)S/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1 408856841 DXZGQMANEQYOKM-WQRHYEAKSA-N 408.410 4.676 30 40 HJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1OCc1cccc([N+](=O)[O-])c1 408912333 QLEFTIXESOAQGL-XKZIYDEJSA-N 422.397 4.537 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cccc(OC)c3OC(C)C)S2)cc1 408950516 FXVPLRREFFEDOP-CPNJWEJPSA-N 412.511 4.773 30 40 HJEB Cc1c(-c2cc(C(=O)Nc3sc4c(c3C#N)CCC4)c3ccccc3n2)cnn1C 2809691 COFIAMAASOLPHG-UHFFFAOYSA-N 413.506 4.618 30 40 HJEB CCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2O)C2=C1CCCC2=O 4691056 MNCSWRIYDLHRQX-UHFFFAOYSA-N 416.315 4.588 30 40 HJEB CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1 5086281 STBHQAWDISKHEI-JENIJYKNSA-N 408.546 4.699 30 40 HJEB C=CCn1c(SCC(=O)NC(C)(C)C)nnc1-c1cc2c(s1)CC[C@H](CC)C2 9944482 LKZBUDCXMDKJDY-AWEZNQCLSA-N 418.632 4.714 30 40 HJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccccc1C(F)(F)F)n1ncnc1N2 18197611 AMRSJLCOLTVGRR-BBATYDOGSA-N 416.428 4.774 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1 19972792 LSOWTMOKKWLXDD-QVKFZJNVSA-N 411.498 4.812 30 40 HJEB C[C@H]1C[C@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2cn(C)c4ccccc24)C3=O)C1 28182436 IHGLGZSYDZUANB-QBLLPBFBSA-N 416.521 4.978 30 40 HJEB C=CCn1c(SC[C@H](C)C(=O)c2ccc(F)c(F)c2)nnc1-c1ccoc1C 96006590 REXFNSJQDDJPBM-LBPRGKRZSA-N 403.454 4.922 30 40 HJEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)cc2C)C1=O 408526455 BMJGVEFYAGWOLI-MOSHPQCFSA-N 422.506 4.543 30 40 HJEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2cccc3ccccc23)cc1 408719942 UEHLTPOYJYQMPQ-PREIPKMISA-N 422.484 4.560 30 40 HJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cccnc4)c3C)S2)cc1 408781234 AVYQPKQZKQPLOP-BKUYFWCQSA-N 402.523 4.943 30 40 HJEB CCOc1ccc(Cl)cc1/C=C1\S/C(=N\c2cc(C)ccc2OC)NC1=O 979296 SGFXBMGDLUSDSE-WQRHYEAKSA-N 402.903 4.947 30 40 HJEB COC(=O)c1c(/N=C/c2cc(Br)cc(OC)c2O)sc2c1CCCC2 2310261 SBOKZUXOMGUNGJ-AWQFTUOYSA-N 424.316 4.641 30 40 HJEB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)O/N=C3\CCCCCN3)cc12 3231445 ANBBFTGXUWOZGI-UHFFFAOYSA-N 402.907 4.683 30 40 HJEB C#CCOc1c(Cl)cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1OC 6647640 FAQSVRJBHSJQLN-NTEUORMPSA-N 413.882 4.986 30 40 HJEB C=CCn1nnnc1NCc1c(OCc2ccccc2Cl)ccc2ccccc12 6856380 KQRWDPWVPJDPPM-UHFFFAOYSA-N 405.889 4.857 30 40 HJEB CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2ccccc2C(F)(F)F)C1=O 7332295 UAIAFDNHEPACMZ-VBKFSLOCSA-N 403.356 4.532 30 40 HJEB CCCC(CCC)=N/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc3ccccc23)S1 18077938 DFBYXCDKDIOYTQ-IBGZPJMESA-N 410.543 4.712 30 40 HJEB O=S(=O)(Oc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1)c1ccc(Cl)cc1 91302282 KPIWKUAOAZKQBF-WSDLNYQXSA-N 415.854 4.587 30 40 HJEB CCCOC(=O)c1ccc(/N=C/c2c(C)c(C#N)c3nc4ccccc4n3c2O)cc1 100165454 FRWJJIOVHSWKEH-VULFUBBASA-N 412.449 4.691 30 40 HJEB C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OC)c1OCc1ccc(C)cc1 409244382 BTGRVIDBHVQZSG-KGENOOAVSA-N 420.509 4.614 30 40 HJEB Brc1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccccn13)OCO2 842345 DVOYQGQPGICUKP-UFFVCSGVSA-N 410.227 4.836 30 40 HJEB O=C(/C=C/c1cn(C[C@H](O)CN2CCc3ccccc32)c2ccccc12)c1ccccc1 4116456 VDDSIULMQBZJLA-DKUDOZJNSA-N 422.528 4.961 30 40 HJEB COc1cc(-c2cc(NC(=Nc3ccccc3C)SC)[nH]n2)cc(OC)c1OC 4943051 XOQDQIKFAOFZFR-UHFFFAOYSA-N 412.515 4.874 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@H]2c1ccc(OCc2ccccc2)cc1 12347833 FGKFHMYLASVXJT-FQEVSTJZSA-N 415.493 4.895 30 40 HJEB O=C[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21 96179456 BIXVYWAJSHRQFI-SFHVURJKSA-N 410.473 4.817 30 40 HJEB CN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)S/C1=N/c1ccc(C(=O)O)cc1 408793536 FQMCUMRBEVVOSA-RDLACQNYSA-N 407.278 4.925 30 40 HJEB CC(C)CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)SC1=S 409038937 PXKGEKLDAXNNFR-JAIQZWGSSA-N 408.548 4.994 30 40 HJEB COc1cc(/C=N/Nc2nc(C)cs2)ccc1OC(=O)c1cccc(Cl)c1 409061568 FTLMGKMUMHFVSA-UFFVCSGVSA-N 401.875 4.779 30 40 HJEB O=C1OC(C2=C(O)C(=O)N(c3ccccc3)[C@H]2c2ccccc2)=C/C1=N/c1ccccc1 1445620 FNRUUVGJCOMFJO-OKRIBVEGSA-N 422.440 4.800 30 40 HJEB CCOc1ccc(OCc2nnc(SCC#N)n2-c2ccc(Cl)cc2)cc1 4254354 YBDJNQYOURTVEW-UHFFFAOYSA-N 400.891 4.514 30 40 HJEB NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cc(Cl)c(Cl)cc1Cl 6144397 RXUMXQFMGNZSJM-UHFFFAOYSA-N 410.713 4.973 30 40 HJEB C=CCNC(=O)[C@@H](C)Sc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1 7128698 ZJBJVUDGQGIVLG-QGZVFWFLSA-N 404.539 4.605 30 40 HJEB Cc1c(C#N)c(NC(=O)CN2CCCSc3ccccc32)n(Cc2ccco2)c1C 7360469 QNYJPHCGOODOCQ-UHFFFAOYSA-N 420.538 4.559 30 40 HJEB CCn1cc(/C=C2/Oc3c(ccc(OCC(C)=O)c3C)C2=O)c2cc(OC)ccc21 9423448 VUGAYIPJIZODHN-LSHDLFTRSA-N 405.450 4.562 30 40 HJEB C[C@H]1Cc2cc(-c3cc(C(=O)Nc4sc5c(c4C#N)CCCC5)no3)ccc2O1 11914778 ZRFPTQSWEYXVAA-LBPRGKRZSA-N 405.479 4.729 30 40 HJEB CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19867045 JYCCKJQLNGQOJY-GBXCKJPGSA-N 401.506 5.000 30 40 HJEB N#Cc1c(NC(=O)CCOc2ccccc2)sc2c1CCN(Cc1ccccc1)C2 23153773 NZXPDIWSVYXQBH-UHFFFAOYSA-N 417.534 4.586 30 40 HJEB O=C1COc2ccc(C(=O)/C=C/c3cc(Cl)ccc3OCc3cccnc3)cc2N1 32815495 XSEKYOSRJLMCIZ-ZZXKWVIFSA-N 420.852 4.541 30 40 HJEB C=CCN1C(=O)N/C(=C/c2c(C)n(Cc3ccc(Cl)cc3)c3ccccc23)C1=O 39556630 ZECOTERZVVCSFX-DEDYPNTBSA-N 405.885 4.730 30 40 HJEB C/C(=N\c1c(Cl)cc([N+](=O)[O-])cc1Cl)c1c(O)c2ccccc2n(C)c1=O 100362668 NYRMVYTXSSYVFO-ZVBGSRNCSA-N 406.225 4.600 30 40 HJEB COc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1OCc1ccccc1 100384169 AQCGZJNZQBFZJG-NLRVBDNBSA-N 402.494 4.861 30 40 HJEB CCCCCCCC(=O)N[C@@H]1C(=O)c2ccccc2N[C@H]1c1ccc(N(C)C)cc1 101165291 KZHVGGIWBWLYCT-ZEQRLZLVSA-N 407.558 4.947 30 40 HJEB COc1cccc(/C=C2/S/C(=N\c3ccc(F)cc3)N(C)C2=O)c1OC(C)C 981241 BSOZFLRHDLQPPY-HPJGCCTDSA-N 400.475 4.855 30 40 HJEB N#Cc1ccc(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1 2628948 ICMHEVYYCPEUGK-UHFFFAOYSA-N 413.458 4.630 30 40 HJEB Cc1cc(C(=O)COC(=O)c2ccc(C#N)cc2)c(C)n1-c1ccc(OC(F)F)cc1 3291854 FERNGPOGSJUKME-UHFFFAOYSA-N 424.403 4.607 30 40 HJEB C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1ccc(OCC)cc1 6743224 XRLZBLDTGDDQKS-HSZRJFAPSA-N 403.482 4.529 30 40 HJEB CCN1C(=O)/C(=C\c2cccn2-c2ccc(O)cc2)S/C1=N/c1ccc(OC)cc1 9265523 NYZRCLTUXLRNCH-NEHLPSIOSA-N 419.506 4.815 30 40 HJEB CC(C)(C)c1ccc(C(=O)Nc2cc(C#N)c3sc4ccccc4n3c2=O)cc1 9615203 ZIYVZCUBFFPFMN-UHFFFAOYSA-N 401.491 4.936 30 40 HJEB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N(C)C3(C#N)CCCCC3)c2n1 12549237 UFQMXYFTVLDXFR-UHFFFAOYSA-N 406.313 4.914 30 40 HJEB C=C(C)Cn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1ccncc1 16788662 RCJCCQGULYVEQV-UHFFFAOYSA-N 413.934 4.609 30 40 HJEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1 100455294 PMDRDRGRUHOSSN-AYWGPLOBSA-N 412.489 4.827 30 40 HJEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1 100506578 SYVAQYGZBKXDAY-HSZRJFAPSA-N 417.505 4.740 30 40 HJEB CN1C(=O)/C(=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c2ccccc21 409110590 WXINJCRJDUKZMC-QLYXXIJNSA-N 421.566 4.787 30 40 HJEB CCN(CC)CC(C)(C)CN1CCC[C@H]1c1csc(Nc2cc(C#N)ccn2)n1 585293823 ARPJCXXCRIUAOD-IBGZPJMESA-N 412.607 4.658 30 40 HJEB Cc1cccc2c(CCNC(=O)Nc3ccc(Oc4cccc(C#N)c4)nc3)c[nH]c12 610320972 AARQZDRLCYZPGQ-UHFFFAOYSA-N 411.465 4.900 30 40 HJEB CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(C#N)cc3)nc12 4359473 HEUVLWZRUKGQSM-UHFFFAOYSA-N 422.554 4.555 30 40 HJEB O=c1c2c3c(sc2ncn1/N=C/c1ccccc1OCc1ccccc1)CCCC3 5603468 DBIFYWJINLHTJB-VULFUBBASA-N 415.518 4.798 30 40 HJEB CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1 8895203 SIZGTNZGZGCCBK-IBGZPJMESA-N 424.478 4.616 30 40 HJEB O=C1C[C@@H](c2ccc(OCCc3ccccc3)cc2)C2=C(O1)C(=O)c1ccccc1C2=O 32069698 XANDLPOTNPITJN-QFIPXVFZSA-N 424.452 4.672 30 40 HJEB C#CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1OCC 409088594 FRACHWTYWASRNX-NKFKGCMQSA-N 422.484 4.932 30 40 HJEB CCNC(=S)N/N=C/c1ccc(OCc2ccc3ccccc3c2)c(OCC)c1 409371843 IUMPYKQZPYXCAV-MFKUBSTISA-N 407.539 4.635 30 40 HJEB CCC[C@H]1S/C(=N\N=C\c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O 6636393 IAQQTWOIECUYBK-YGAJUMRDSA-N 415.946 4.983 30 40 HJEB COc1cc(/C=N/Nc2ccccc2C(F)(F)F)ccc1OC(=O)c1cccnc1 7941414 KQOFFKDTTZEWDG-RPPGKUMJSA-N 415.371 4.774 30 40 HJEB O=[N+]([O-])c1ccc(/N=C/c2cc(Br)c(O)c(Br)c2)cc1 59426331 NGZRNJQJDFSDMR-FRKPEAEDSA-N 400.026 4.576 30 40 HJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2Cl)cc1 102508271 HZSYRQFBRNVDNF-NHFXJNLRSA-N 423.852 4.564 30 40 HJEB COc1ccc(/C=N\CCCCCC/N=C/c2ccc(OC)c(OC)c2)cc1OC 104063641 OUENWPHFDAFGST-WTHRLWDASA-N 412.530 4.819 30 40 HJEB O/N=C/c1cc(Br)c(OCc2ccc(F)cc2)c(Br)c1 409046245 JNDSKTDHRPARTB-CNHKJKLMSA-N 403.045 4.738 30 40 HJEB Oc1c(I)cc(Br)cc1/C=N/c1cccc(F)c1 409096513 KJCPXDOLYHGYQK-REZTVBANSA-N 420.019 4.649 30 40 HJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/C(C)=C/c1ccco1 1531226858 LHZNOEZEGYDHOP-WJDXTWHQSA-N 400.276 4.642 30 40 HJEB CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1 6207739 IXFGALPJUACQND-HXUWFJFHSA-N 401.466 4.541 30 40 HJEB O=C(Nc1ccc(/C=C/C(=O)c2cccs2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 8425806 VPXBBPBLBQPDFB-VMPITWQZSA-N 423.406 4.713 30 40 HJEB O=C1/C(=C/C=C/c2ccccc2)Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc21 8990590 NYMFBDFVEHZWMZ-KACMKLLYSA-N 422.433 4.766 30 40 HJEB COc1cccc(/C=N/CCCCCC/N=C/c2cccc(OC)c2OC)c1OC 18066782 SRVKBWLWOPVOCC-RPCRKUJJSA-N 412.530 4.819 30 40 HJEB CCOc1ccc(/N=C2/S/C(=C\c3ccccc3OCC#N)C(=O)N2CC)cc1 97464904 KJFOCWOBUPEORZ-PRMAFZJDSA-N 407.495 4.612 30 40 HJEB CCCCCCCC(=O)N[C@H]1C(=O)c2ccccc2N[C@@H]1c1ccc(N(C)C)cc1 101165295 KZHVGGIWBWLYCT-DNQXCXABSA-N 407.558 4.947 30 40 HJEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C/C(=C\c5ccnn5C)C(=O)[C@@]4(C)CC[C@@H]32)C1 118916414 XKCCGTXQWLOSQQ-WISZKZHUSA-N 422.569 4.877 30 40 HJEB COC(=O)c1ccc(Cn2cc(/C=N\c3ccc(N(C)C)cc3)c3ccccc32)o1 409392111 LDTMSCUVGFZHRU-QFEZKATASA-N 401.466 4.886 30 40 HJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)[nH]c2ccccc12 1531351567 YCUWPXDWNXADCT-FSJBWODESA-N 423.314 4.783 30 40 HJEB CC[C@@H](C)c1ccccc1OCCn1cc(/C=N/NC(=S)NC)c2ccccc21 1296033 VOXKUOGSHQTSTD-SCELWYEFSA-N 408.571 4.662 30 40 HJEB COc1c(C)cc(Br)cc1C(=O)Nc1sc2c(c1C#N)CCCC2 4776879 VWGZOMFWOXIYNV-UHFFFAOYSA-N 405.317 4.830 30 40 HJEB Cc1cc(NC(=O)Nc2cccc(C#N)c2)c(=O)n(Cc2c(F)cccc2Cl)c1 5000904 BBAYOUCJILBVHR-UHFFFAOYSA-N 410.836 4.513 30 40 HJEB CO/N=C1\C[C@@H](c2ccccc2)Cc2nnc(-c3ccc(Br)cc3)cc21 5209416 PQCCKPMEMGFPED-WDGPBFJASA-N 408.299 4.987 30 40 HJEB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(O)c(O)c1)C1=C(CC(C)(C)CC1=O)N2 8991504 VNKYOYCOXWAGKE-QFIPXVFZSA-N 415.493 4.793 30 40 HJEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1 9110198 TWYLRCYHTQUNPW-QFIPXVFZSA-N 417.436 4.926 30 40 HJEB CCOc1cc(/C=C/C(=O)c2ccc(O)c(OC)c2)cc(Br)c1OCC 13137629 VTZVAVIFWZVLLX-SOFGYWHQSA-N 421.287 4.857 30 40 HJEB C/C(=N\Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1)c1ccc(Cl)cc1 20072432 VHCPWQWZTJELJJ-JFLMPSFJSA-N 407.909 4.705 30 40 HJEB Cc1cc(C)c2cc(C#N)c(NCCCNC(=S)Nc3ccc(F)cc3)nc2c1 35311714 SWJVMPGKXXUAQJ-UHFFFAOYSA-N 407.518 4.651 30 40 HJEB Cc1ccc(C)c(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3C)N(C)C2=O)c1 101649889 ZVYVNJWOCFNOLI-QAYQYMSWSA-N 415.946 4.855 30 40 HJEB O=C(Cn1cc(/C=N\c2ccc(Cl)cc2Cl)c2ccccc21)N1CCOCC1 408962523 SRHGKHDWCJMTOP-MSXFZWOLSA-N 416.308 4.558 30 40 HJEB CCOc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(F)cc2)NC1=O 408965824 MJESLRMCJYMODH-MHWRWJLKSA-N 421.291 4.879 30 40 HJEB CC[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1 409299039 PFFBFLMONGFXGR-CYBMUJFWSA-N 414.303 4.527 30 40 HJEB CCCCc1ccc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)cc1 409365433 XFFJOBFZBUVGRG-UHFFFAOYSA-N 414.509 4.734 30 40 HJEB CCN(CC)c1ccc(/C=N/OCC(=O)Nc2ccc(SC(F)F)cc2)cc1 3313447 KHJHIBOPZDPZDE-YDZHTSKRSA-N 407.486 4.837 30 40 HJEB C=CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nnc1-c1ccc(Cl)cc1 3536803 WWFQUEWPKOTQQU-PBHICJAKSA-N 404.967 4.572 30 40 HJEB C=CCN1C(=O)N/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O 4472445 MRHWTERNWSOLIT-LICLKQGHSA-N 403.265 4.651 30 40 HJEB N#CCCN(C(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1)c1ccccc1 5840116 LEXOOOPXATWKKI-UHFFFAOYSA-N 410.901 4.642 30 40 HJEB CC(=O)Nc1cccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccncc2)c1 7905544 WVFUAOPBLBNDOJ-ZHACJKMWSA-N 408.461 4.789 30 40 HJEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1ccc2c(c1)CCC2 9244406 HTIQPCLHXGEFGD-UHFFFAOYSA-N 423.513 4.646 30 40 HJEB O=C(NC1CCCCC1)c1c(/N=C/c2ccc([N+](=O)[O-])o2)sc2c1CCCC2 18046637 OGRGSAHUBIOUGW-CIAFOILYSA-N 401.488 4.941 30 40 HJEB CC(C)CNC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1 21721990 PJWRYLZLNXDWAE-HSZRJFAPSA-N 409.555 4.501 30 40 HJEB CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@@]21C 30728812 CTHNQUQSBBJQFV-VMYXTEHFSA-N 421.375 4.666 30 40 HJEB biogenic,in-vitro CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccn1 35409436 QPRAFVQWBZLDOX-DNHRDODTSA-N 416.521 4.785 30 40 HJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)c(C)c1 100628247 UIJQNAJRABJRBN-LWYOUWALSA-N 424.551 4.503 30 40 HJEB CCCCCCCCOc1ccc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OCC 408540817 WCTZXQQJHOWHGH-HMMYKYKNSA-N 418.559 4.931 30 40 HJEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1ccccc1C#N 980621 MQBMCRZHUMQPCT-UHFFFAOYSA-N 409.441 4.999 30 40 HJEB Cc1cccc(COc2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)Nc4ncnn43)cc2)c1 4368704 JQBDHEMPSYVYAM-HSZRJFAPSA-N 414.509 4.824 30 40 HJEB N/C(=N\C(=O)N1c2ccccc2Sc2ccccc21)Nc1nc2ccccc2o1 4580727 NZPLVVDTTXVPAM-UHFFFAOYSA-N 401.451 4.977 30 40 HJEB CCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(N(C)C)cc3)C(=O)N2CC)cc1 4649342 XSZUFUYNSRUJSI-MIIQOVFOSA-N 423.538 4.553 30 40 HJEB N#CC1(NC(=O)CSc2nnc(-c3ccccc3)c3ccccc23)CCCCC1 5242910 KBVBFXBDHNEBNJ-UHFFFAOYSA-N 402.523 4.732 30 40 HJEB COC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2cccs2)c1C#N 8451022 GJICNICGWBQHHV-UHFFFAOYSA-N 414.533 4.635 30 40 HJEB O=C1COc2ccc(C(=O)/C=C/c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)cc2N1 9111979 IPWFTOWIOJFFJM-ZZXKWVIFSA-N 424.796 4.735 30 40 HJEB COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)C4CCCCC4)ccc3C2=O)cc1 13786652 MEMZBPIGEROFCX-BKUYFWCQSA-N 406.434 4.575 30 40 HJEB CC1(C)O[C@@]12C(=O)N(c1c(Cl)cc(Cl)cc1Cl)N=C2Nc1ccccc1 16577340 ZBAAFWKBXKPAGZ-SFHVURJKSA-N 410.688 4.967 30 40 HJEB C=CCn1c(SCc2ccc(OC)cc2)nnc(Nc2ccc(Cl)cc2)c1=O 28537851 ZGKZLAKXSGKTNL-UHFFFAOYSA-N 414.918 4.522 30 40 HJEB Cc1ccc2cc(C#N)c(NCCCNC(=O)Nc3ccc(F)cc3F)nc2c1C 35291943 QXOOBDZKEYEHOI-UHFFFAOYSA-N 409.440 4.625 30 40 HJEB N#CCc1ccc(NC(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)cc1 38849850 UVJWDJQKCAHYJR-QGZVFWFLSA-N 402.325 4.910 30 40 HJEB Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)N(C)Cc3cccc(C#N)c3)c12 40133027 MNNJIEGKXJBEES-UHFFFAOYSA-N 403.530 4.762 30 40 HJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)s1 102803856 YIKMGGFYGJEZGB-LFVOPCPISA-N 419.506 4.596 30 40 HJEB CCN(CC)c1ccc(N=Nc2c(C#N)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1 256169849 LEGWLJGBFZBZSC-UHFFFAOYSA-N 405.418 4.558 30 40 HJEB C=CCOc1c(/C=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)cccc1OC 408531273 MPOMKPGQBFVTIS-QGOAFFKASA-N 413.520 4.674 30 40 HJEB CC1=NOC(=O)/C1=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1 408938496 KPGYBLZBCKYCHD-CXUHLZMHSA-N 406.663 4.998 30 40 HJEB CC1=NOC(=O)/C1=C/c1ccc(OCc2cccc(Cl)c2)c(Br)c1 408942474 QWEDNSFAYNXMLX-OVCLIPMQSA-N 406.663 4.998 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccn1-c1ccccc1F 409407866 VSDNNJUCDQBBPM-UHFFFAOYSA-N 408.436 4.876 30 40 HJEB Cc1ccc2cc(C#N)c(SCC(=O)Nc3ccccc3Br)nc2c1 899104 KVEGUMKSYPHWEY-UHFFFAOYSA-N 412.312 4.908 30 40 HJEB CC/N=C1/S[C@H](CC(=O)Nc2ccc(C)c(C)c2)C(=O)N1C1CCCCCC1 992039 OJTMNLDJBODSOO-VCGVYRDQSA-N 401.576 4.675 30 40 HJEB CCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1 1429094 YRBMQPSGIRRSOU-PCLIKHOPSA-N 403.434 4.842 30 40 HJEB Cc1cccn2c(=O)c(/C=N/Nc3ccccc3)c(Nc3cccc(Cl)c3)nc12 4134593 GSNJOGAFNOWEQG-ZVHZXABRSA-N 403.873 4.846 30 40 HJEB C=CCN1C[C@H](c2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)CC1=O 4385986 BIQOJGQIBGUCGA-OAHLLOKOSA-N 400.309 4.893 30 40 HJEB N#CCCN(CCC#N)C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1 4516584 BTMQIYBFJKOABS-UHFFFAOYSA-N 416.506 4.757 30 40 HJEB Cc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)cc1Cl 35311833 QSQKYSQUXMUCES-UHFFFAOYSA-N 411.870 4.528 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1 102890675 YGCUMHXDNMORMJ-WOOAAIBNSA-N 408.841 4.571 30 40 HJEB CN(C)c1ccc(/C=N/c2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1[N+](=O)[O-] 408720953 HLQCYVKPQQQRLL-YDZHTSKRSA-N 402.410 4.769 30 40 HJEB O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3ccc(N4CCOCC4)o3)cc2)cc1 409013645 NDILGDIRKUOWNK-PXLXIMEGSA-N 409.467 4.926 30 40 HJEB C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl 409072516 VTGIUORCZVFJNC-CXUHLZMHSA-N 421.667 4.756 30 40 HJEB CCCCc1ncc(CN2CCC(c3cccc(Nc4ccc(C#N)nc4)n3)CC2)[nH]1 585294369 QJABNOTWBATNLZ-UHFFFAOYSA-N 415.545 4.537 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1OC 2449560 OUEMXVBWAMVHDR-UHFFFAOYSA-N 414.918 4.524 30 40 HJEB N#Cc1ccc(C(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)cc1 4273311 UBBFBPYGQKLWND-UHFFFAOYSA-N 406.417 4.688 30 40 HJEB N#Cc1c2c(c(=O)n3c4ccccc4n(CC(=O)c4ccc(Cl)cc4)c13)CCCC2 5660924 XSILCVRLZSKDAE-UHFFFAOYSA-N 415.880 4.541 30 40 HJEB CN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)c1ccccc1 6490403 TVLWZICAUBYREL-UHFFFAOYSA-N 402.475 4.529 30 40 HJEB C#CCN(Cc1ccc(C)cc1)C(=O)NCc1ccc(Oc2cccnc2)c(F)c1 58223838 NHMQIUPVHRTLEM-UHFFFAOYSA-N 403.457 4.666 30 40 HJEB O=C1/C(=N\Nc2cc(Cl)cc(Cl)c2)c2cc(Cl)ccc2N1C1CSC1 223737877 NNEXJLCZDJJMEG-JWGURIENSA-N 412.729 4.925 30 40 HJEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2C)ccc1OCc1ccc(C(=O)O)cc1 408967914 VRORPOBKSIRCHZ-ZMOGYAJESA-N 420.421 4.940 30 40 HJEB Cc1sc(NC(=O)CSc2ncccc2-c2nc3ccccc3[nH]2)c(C#N)c1C 1329255 NGXNFNLRXBMEKE-UHFFFAOYSA-N 419.535 4.906 30 40 HJEB O=C1N/C(=N\N=C\c2ccc(Cl)cc2)S[C@H]1Cc1cccc(C(F)(F)F)c1 4937923 LKDRMLDYTPMNMN-MQEPLNOPSA-N 411.836 4.523 30 40 HJEB O=S(=O)(Nc1ccccn1)c1ccc(/N=C/c2c(Cl)cccc2Cl)cc1 6409393 GABGZWPTTQRKOK-WSDLNYQXSA-N 406.294 4.940 30 40 HJEB COc1ccc(CN(CC(=O)Nc2ccccc2C#N)[C@H](C)Cc2cccs2)cc1 12567511 ANMYTVCJOKFIEK-GOSISDBHSA-N 419.550 4.700 30 40 HJEB Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@@H](C)C(c1ccccc1)c1ccccc1 31379658 WNNWOPRQGQUJJR-FQEVSTJZSA-N 414.553 4.683 30 40 HJEB CCc1ccc2nc(NCCNC(=S)Nc3cc(C)ccc3C)c(C#N)cc2c1 35311101 NSGRYXLJTTUHAW-UHFFFAOYSA-N 403.555 4.684 30 40 HJEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(C)c4)CC3)c2c1 44167636 RQRQYMXPGTXLLK-UHFFFAOYSA-N 414.509 4.669 30 40 HJEB O=S(=O)(Nc1ccc(/C(=N/O)c2ccccc2)cc1)c1ccc2ccccc2c1 102454093 ZVUPIOVZEWCOON-WCWDXBQESA-N 402.475 4.867 30 40 HJEB CC1=C(C(=O)CC(=O)C(=O)Nc2ccc(Cl)cc2C)Sc2ccccc2N1 102921744 JOQXBAGORFHTRA-UHFFFAOYSA-N 400.887 4.565 30 40 HJEB CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)C[C@@H]1c1ccccc1 1080021 NXJYWPJCNNHJSB-UYAOXDASSA-N 403.400 4.937 30 40 HJEB COc1ccc2c(c1)-c1nc(/N=C/c3cc(OC)c(OC)c(OC)c3)sc1CC2 5527371 PMXZXEZMDAXOPI-FSJBWODESA-N 410.495 4.694 30 40 HJEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(C)cc1 14133418 IFPNKTJZMIJXEK-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB N#Cc1c(N)nc(SCC(=O)c2ccc(Cl)cc2)c(C#N)c1-c1ccccc1 20827315 PSDUJWAOIAGGEE-UHFFFAOYSA-N 404.882 4.703 30 40 HJEB CN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N/c1ccc2ncccc2c1 100500514 IAMQVUJMRNLPJU-WDIQAHRZSA-N 404.520 4.839 30 40 HJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cccn3-c3ccc(N(C)C)cc3)S2)cc1 408952796 MXEPENZVYGOHKX-JWGURIENSA-N 416.550 4.997 30 40 HJEB C=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OCC)c1OC 409065429 LQMDJDAQKFJSLQ-UHFFFAOYSA-N 408.494 4.950 30 40 HJEB CC(C)CC(=O)O/N=C1\C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21 1401148 QNXMBAMYXRKVBZ-NMWGTECJSA-N 405.281 4.834 30 40 HJEB CSc1ccc(/C=[N+](\[O-])[C@H]2N(Cc3ccccc3)C(=S)SC2(C)C)cc1 4785933 ZJHRVVXUDIUMOO-QWQBBLJPSA-N 402.610 4.976 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(F)cc1 6096987 LZGBDJIIRPIHMG-UHFFFAOYSA-N 402.882 4.654 30 40 HJEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1 16736229 GPWFZXNRNAFGJY-HSZRJFAPSA-N 424.456 4.811 30 40 HJEB C[C@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1ccc(Cl)c(Cl)c1 22608263 YNLSNURNEIOQJV-NXSYQRQQSA-N 417.218 4.872 30 40 HJEB C=CCn1c(SC[C@@H](C)C(=O)c2ccc(F)c(F)c2)nnc1-c1ccoc1C 96006589 REXFNSJQDDJPBM-GFCCVEGCSA-N 403.454 4.922 30 40 HJEB COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H]3O[C@H]3[C@@]21C 119197339 KKMYMCYFRPKELI-RYIWLZDVSA-N 404.591 4.583 30 40 HJEB C=CCOc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1C(F)(F)F 225955223 LBDUEXBZPKLZAM-UHFFFAOYSA-N 405.416 4.957 30 40 HJEB CCc1ccc(NC(=O)[C@H](C)O/N=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1 3308292 DPVHJYQAIPSLFV-GCMSVZMUSA-N 410.905 4.774 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccccc2)no1 5800496 CVZSTQWFYKJAFE-OAQYLSRUSA-N 418.449 4.553 30 40 HJEB CC[C@@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccs1 6003445 MCHHEGPADYVLIZ-BZNIZROVSA-N 415.584 4.923 30 40 HJEB Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\C=C\c2ccccc2)C3=O)cc1 9420629 VMUAJJOCDQHSFV-UPFJJGCZSA-N 418.470 4.935 30 40 HJEB C#C[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](OC(C)=O)CC[C@@H]34)[C@@]2(C)C[C@@H]1OC(C)=O 13408357 BANSTEIUNHFJQD-UMTCVLDUSA-N 400.559 4.752 30 40 HJEB COc1cc(/C=N/c2ccc(C(=O)O)cc2C)ccc1OCc1cccc(C(=O)O)c1 59302035 HCPYDXQICNUGTR-DHRITJCHSA-N 419.433 4.730 30 40 HJEB O=C(Nc1ccccc1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575330 VOXTXFUQYDVPDP-MRVPVSSYSA-N 405.163 4.660 30 40 HJEB biogenic C=CCn1cc(/C=C2/C(=O)N(c3cccc(F)c3)C(=S)N=C2O)c2ccccc21 96476769 CNIYJALLARJXMF-WOJGMQOQSA-N 405.454 4.638 30 40 HJEB O=C(/C(=C/Nc1ccc(Br)cc1)C(=O)C(F)(F)F)c1cccs1 100862362 UTUQCVOHMPDHOB-FLIBITNWSA-N 404.207 4.821 30 40 HJEB COc1cc(/C=C2/S/C(=N/c3ccc(C)cc3C)N=C2O)c([N+](=O)[O-])cc1OC 206139757 DROPZDVDEAGHRM-GIJQJNRQSA-N 413.455 4.961 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(C)s1 815805 NMAUEYBZZXNBQO-HJPURHCSSA-N 423.534 4.600 30 40 HJEB N#Cc1c(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)sc2c1CCC2 862713 MYBQIZSCEVFIQK-BWWMBTDCSA-N 422.509 4.505 30 40 HJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccc(F)cc1 2356646 MEMKFJDKDYBDNY-UHFFFAOYSA-N 416.909 4.963 30 40 HJEB C=CCn1c(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1C1CCCCC1 2617033 QSPAYNKXKSAYKF-UHFFFAOYSA-N 415.588 4.719 30 40 HJEB C[C@@]1(c2ccc(C#N)cc2)Nc2ccc(I)cc2[C@H]2OCC[C@H]21 4623790 IYHJIZMFIDTGES-QRQLOZEOSA-N 416.262 4.581 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc4ccccc4c3)[C@H]2c2ccccc2)no1 5800499 DMWNBZWRWIQUGQ-JOCHJYFZSA-N 410.429 4.919 30 40 HJEB COc1cc(/C(Cc2nc3ccccc3[nH]2)=N\Nc2ccccc2)cc(OC)c1OC 6314246 SGLAFTDFJHJYFK-RRAHZORUSA-N 416.481 4.648 30 40 HJEB CCOc1cc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)ccc1O 12467037 SHLVHQICWSAYFU-IMRQLAEWSA-N 413.521 4.512 30 40 HJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(O)cc2)cc1 13548612 WVFZJHCCFCTIOV-OPAMFIHVSA-N 402.450 4.655 30 40 HJEB COc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(C)cc2)cc1 59459532 YJKYOKHPZUUDKI-CGVMORIPSA-N 413.521 4.771 30 40 HJEB CC(NCCc1c(C)[nH]c2ccc(C)cc12)=C1C(=O)CC(c2ccccc2)CC1=O 100140010 KGJBOZHRIMJMRC-UHFFFAOYSA-N 400.522 4.907 30 40 HJEB C#CCOc1ccc(Br)cc1[C@@H]1SCC(=O)N1c1ccc(Cl)cc1 408557384 NBLPJEPLSCFTNQ-SFHVURJKSA-N 422.731 4.893 30 40 HJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C1=O 409124544 KWGSWFWHARFQDT-GZTJUZNOSA-N 403.265 4.651 30 40 HJEB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409161908 WUKOYTFANCCENZ-RANIVTSPSA-N 422.506 4.981 30 40 HJEB N#CC[C@@H](CC(=O)Nc1ccc2c(c1)N(C(=O)Cc1ccccc1)CC2)c1ccccc1 565500502 WLGPUCHXRPKTTP-QHCPKHFHSA-N 423.516 4.844 30 40 HJEB C=CCc1cccc2cc(C(=O)NCCc3c(C)[nH]c4c(C)cccc34)c(=O)oc12 1075061 OPGUXYODAYJNEJ-UHFFFAOYSA-N 400.478 4.592 30 40 HJEB N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 2585895 NLRURLSPIILXNE-QHCPKHFHSA-N 412.445 4.613 30 40 HJEB COc1cccc(/C=C2\Oc3cc(OCC(=O)c4ccc(F)cc4)ccc3C2=O)c1 5156818 RWRKYJULIMIUOH-FMCGGJTJSA-N 404.393 4.712 30 40 HJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccc(Cl)cc1Cl)n1ncnc1N2 9484319 JZGRSAPJZIHJLT-XTZNXHDOSA-N 401.253 4.594 30 40 HJEB COc1cc(C#N)ccc1Oc1nc(-c2cccnc2)nc2sc3c(c12)CCC3 12782807 WNKOIGAUNNTQJA-UHFFFAOYSA-N 400.463 4.915 30 40 HJEB Cc1ccc(CN2c3ccsc3C(=O)/C(=C/Nc3ccc(C)cc3)S2(=O)=O)cc1 20575667 ORSPANJQFPTGJH-MOSHPQCFSA-N 424.547 4.851 30 40 HJEB CC(C)c1ccc2nc(SCC(=O)c3ccc4c(c3)OCCO4)c(C#N)cc2c1 35312014 ICIHTGKAFBDNLU-UHFFFAOYSA-N 404.491 4.976 30 40 HJEB N#Cc1cccc(COc2cccc(/C=C3\S/C(=N/C4CCCC4)NC3=O)c2)c1 40139720 RKWAMWUDJRBKLQ-BKUYFWCQSA-N 403.507 4.640 30 40 HJEB C#CCn1cc(CN2CCC[C@@H](c3ccnc4nc5ccccc5n34)C2)c2ccccc21 57740234 OCAMOUVNEYGZRB-HXUWFJFHSA-N 419.532 4.850 30 40 HJEB COc1cc2c(cc1OC)CC(C)(C)N(C)C(C(=O)c1c(C)[nH]c3ccccc13)=C2 62001561 XLBIFTMSHAMNQR-UHFFFAOYSA-N 404.510 4.984 30 40 HJEB biogenic COC(=O)C[C@@H](O)CC(=O)/C=C\c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C 98089894 KYRVMHRSMHMKAP-CBUFDYBVSA-N 423.484 4.925 30 40 HJEB CC(=O)Nc1ccc(/N=C/c2ccc(OC(=O)c3ccccc3OC(C)=O)cc2)cc1 100855233 IFVYEMGMFBQTGG-MFKUBSTISA-N 416.433 4.540 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)cc1 104106277 WBJWXDSNUHATSQ-MRJHHRETSA-N 405.400 4.900 30 40 HJEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)o1 408961836 OKTHPDPEXWTOMV-ODLFYWEKSA-N 422.437 4.984 30 40 HJEB Cc1cccc(COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2Cl)c1 409341676 FIKKDJHKOLNSNN-UHFFFAOYSA-N 419.868 4.525 30 40 HJEB Cc1ccc(NC(=O)COc2cccc(/C=N\c3ccc([N+](=O)[O-])cc3)c2)cc1C 409389195 ZTRJMUOFVVAKHL-OYKKKHCWSA-N 403.438 4.980 30 40 HJEB COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccccc2)cc1 1445751 DUZPWFUKRVYFPS-OAQYLSRUSA-N 419.502 4.578 30 40 HJEB COc1cc(N2[C@@]3(C#N)CCCC[C@@H]3C[C@H]3CCCC[C@]32C#N)cc(OC)c1OC 2289011 UMSNJLWXIOEGHP-IMWWXNSKSA-N 409.530 4.828 30 40 HJEB C=CCOc1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 2502557 RXMQGPCSEHPXIN-HSZRJFAPSA-N 406.507 4.567 30 40 HJEB CSc1ccccc1C(=O)/N=C1\SCCN1C(=O)c1ccccc1SC 3442175 VURKZJAEMZHXBR-VXPUYCOJSA-N 402.566 4.516 30 40 HJEB COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3C[C@H]4C(C(C)C)=C[C@]3(CC[C@@H]12)[C@H]1C(=O)C=CC(=O)[C@@H]14 4028724 UOJAWWVICMBLAC-PJBBIGBMSA-N 424.581 4.925 30 40 HJEB O=C(/C=C/c1cn(C[C@@H](O)CN2CCCCCC2)c2ccccc12)c1ccccc1 4116455 ISHIIOXYAYRKQF-NSFRLNINSA-N 402.538 4.774 30 40 HJEB aggregator CCC(=O)C1=C(c2ccc(C3CCCCC3)cc2)N(C(=O)CC)n2cnnc2S1 4518334 RWQSHWYJPBOLFD-UHFFFAOYSA-N 410.543 4.654 30 40 HJEB CCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 5793635 KGPKOJXPKLXMPK-CYBMUJFWSA-N 413.568 4.660 30 40 HJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccccn4)c3C)S2)cc1C 409234348 ZMSIXPVFVXROEN-MOSHPQCFSA-N 402.523 4.998 30 40 HJEB C=CCN1C[C@@H](c2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)CC1=O 4385989 UJPRPKQCEBIKKU-HNNXBMFYSA-N 400.309 4.893 30 40 HJEB CCn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nnc1-c1cccc(Cl)c1 4800526 WWCRWQPXGZNORN-ZDUSSCGKSA-N 411.918 4.609 30 40 HJEB C=CCN1C[C@H](c2nc3ccccc3n2CCCCOc2ccc(CC)cc2)CC1=O 4910659 VGQPXZYUACZGQZ-OAQYLSRUSA-N 417.553 4.960 30 40 HJEB O=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C\c1ccc(O)c(O)c1 8820726 JRHUFAGZYCOMNV-NSIKDUERSA-N 414.792 4.662 30 40 HJEB C=CCN1C(=O)/C(=C/c2c(C)nn(-c3ccc(C)cc3C)c2Cl)SC1=S 13006009 OCNAWTNVOVERMB-YBEGLDIGSA-N 403.960 4.838 30 40 HJEB Cn1cc(/C=C2\Oc3cc(OCC(=O)OC(C)(C)C)ccc3C2=O)c2ccccc21 28182414 KJVJCQQXVXNEIZ-NHDPSOOVSA-N 405.450 4.515 30 40 HJEB C[C@@]12CCC[C@@H](C1)N(c1ccc([N+](=O)[O-])cc1C=C1C(=O)c3ccccc3C1=O)C2 59490106 NSKCCNDCKXXYJH-BXKMTCNYSA-N 402.450 4.826 30 40 HJEB CCC(=O)O[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@@H](OC(=O)CC)[C@@]3(C)CC[C@@H]12 538105 YXMVVUNPKPIUQA-UREIEYMMSA-N 416.558 4.772 30 40 HJEB biogenic O=C(c1ccccc1OCc1ccccc1)[C@@H]1O[C@H]1c1ccc2c(c1)OCCCO2 2099816 ZIEYLJSUFBTLJJ-DQEYMECFSA-N 402.446 4.750 30 40 HJEB biogenic O=S(=O)(Oc1ccccc1/C=N/Nc1nc2ccccc2s1)c1ccccc1 4680222 OJHJYVSGGUGGRA-KGENOOAVSA-N 409.492 4.510 30 40 HJEB C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC2CCCCC2)C1 5071353 QPUWDSOFQLWOQR-JENIJYKNSA-N 406.530 4.595 30 40 HJEB CC/N=C1/S[C@@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C1CCCCC1 8618407 GYPYOUFEPOPGBV-XGIGFIBQSA-N 407.967 4.630 30 40 HJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c(OC)c1 8739002 UTVIDYSPDCVHOJ-DEOSSOPVSA-N 420.509 4.867 30 40 HJEB C=CCn1c(-c2c(C)oc3ccccc23)cs/c1=N/S(=O)(=O)c1cccs1 101219205 ZFSUAOJWNXEHMK-FMQUCBEESA-N 416.549 4.808 30 40 HJEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1 102926507 OHPBBLVHCBXSTL-JBCNATCCSA-N 419.864 4.975 30 40 HJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(C)n(C3CC3)c2C)C1=O 409136335 YNNKLKNZBAYCCC-UYRXBGFRSA-N 408.523 4.983 30 40 HJEB Cc1cc(C)cc(C(=O)Nc2nnc(/N=C/c3ccc(Br)s3)s2)c1 1511688 XJNCEHYJEZWVGO-QGMBQPNBSA-N 421.345 4.982 30 40 HJEB COc1ccc(C2=NN([C@@H](C#N)c3ccc(O)c(OC)c3)[C@H](c3ccccc3)C2)cc1 4618729 LXHJXMMJSVZGTP-GOTSBHOMSA-N 413.477 4.825 30 40 HJEB COc1ccc2cc(C#N)c(SCC(=O)Nc3cc(Cl)ccc3OC)nc2c1 5007325 YJQILZYFHWYUER-UHFFFAOYSA-N 413.886 4.508 30 40 HJEB N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)NC2CCCCCC2)c1 8085441 HFKRJEGZEXBORM-UHFFFAOYSA-N 407.539 4.742 30 40 HJEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccccc1)c1ccco1 9271240 LNKCPKIZFKOFDB-SFHVURJKSA-N 420.421 4.811 30 40 HJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Cl)cc1 9335244 YCNFHXGDWBFPRC-BJUXRVGASA-N 417.893 4.625 30 40 HJEB C=CCn1c(S[C@H](C)C(=O)NC)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 19297735 KKKHWLLJYQYUJW-UKRRQHHQSA-N 418.632 4.570 30 40 HJEB CC(C)(C)OC(=O)N1[C@@H](CC[C@H]2CO2)C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1 38334630 BFHBDHFYJHFJKI-MYGLTJDJSA-N 423.509 4.811 30 40 HJEB in-vitro COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2Cl)cc1 102508278 HZSYRQFBRNVDNF-YDJIHCHBSA-N 423.852 4.564 30 40 HJEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc(OC)c1OC 1013002 WQDXZDJSOIBTCO-UNOMPAQXSA-N 413.470 4.808 30 40 HJEB C#CCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2-c1ccc(N(CC)CC)cc1 3772584 LMGYMTBEVLGAEV-UHFFFAOYSA-N 404.510 4.974 30 40 HJEB CCN(CC)[P+](c1cc(O)c2ccccc2c1O)(N(CC)CC)N(CC)CC 5385146 HPUYFCQLUQYTBN-UHFFFAOYSA-O 406.531 4.664 30 40 HJEB Cc1cccc(CN2c3ccccc3C(=O)/C(=C/Nc3ccccc3C)S2(=O)=O)c1 20132681 UCUBJOFRTNGHAF-HAHDFKILSA-N 418.518 4.790 30 40 HJEB Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4C[C@H](C)O[C@@H](C)C4)o3)o2)c1 33027128 MERWIMDUZOXLSR-IRXDYDNUSA-N 407.470 4.616 30 40 HJEB CCCCCCCCCC(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C(N)=O 97944410 VXAAGBPTMJKCAF-UHFFFAOYSA-N 409.596 4.717 30 40 HJEB CCCCCCCCCCn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C 97949513 WURKIWLXVCMWMZ-UHFFFAOYSA-N 408.612 4.702 30 40 HJEB COCCN1C(=O)/C(=C\c2ccc(OCC(C)C)cc2)S/C1=N\c1ccccc1 100302982 FBPWFPLIFSRRCQ-NVZLDUMVSA-N 410.539 4.972 30 40 HJEB Cc1cc(SCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)n2c(nc3ccccc32)c1C#N 102281308 XDCVMRZSDQLXQB-XSLAGTTESA-N 418.566 4.701 30 40 HJEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)cc1 102543785 ZIXVDONVQBPBHO-HOGKFDNTSA-N 401.462 4.772 30 40 HJEB C=CC/N=c1/scc(-c2cc3ccccc3o2)n1/N=C/c1cccc(OC)c1OC 102960519 LEZVSFXUTGVQLF-QLBGLLJLSA-N 419.506 4.949 30 40 HJEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1cccc2ccccc12 408588185 IFFTXISSXFMSNE-CNRRKMKXSA-N 423.516 4.778 30 40 HJEB C#CCOc1ccc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1Br 409103812 WWQCQTNHGVWLRL-ZSOIEALJSA-N 422.200 4.973 30 40 HJEB CNC(=S)N/N=C/c1cn(CCOc2cc(C)ccc2C(C)C)c2ccccc12 1310269 PTVOEVIOQAARAD-AFUMVMLFSA-N 408.571 4.580 30 40 HJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)c([N+](=O)[O-])c1 9259324 CPYDUDZTEXONMF-VXLYETTFSA-N 424.398 4.570 30 40 HJEB CC(C)c1nccn1CCC(=O)NC1(C#Cc2cnc3ccccc3c2)CCCCC1 19454479 AIGMHAXNRJKWQY-UHFFFAOYSA-N 414.553 4.816 30 40 HJEB Cc1cc(OCc2ccc(/C=N/n3c(S)nnc3C(F)F)o2)cc(C)c1Cl 36611374 ITQJIPLRLYWCAC-QPSGOUHRSA-N 412.849 4.829 30 40 HJEB COC(=O)c1ccc(/C=C2\S/C(=N/c3cccc(C(F)(F)F)c3)N(C)C2=O)cc1 100290940 GAFWJUGILUUOHZ-LHSFZLKJSA-N 420.412 4.726 30 40 HJEB CC1(C)C[C@H]2C[C@@](C)(CN2/C(=N/S(=O)(=O)c2ccccc2)c2ccc(F)cc2)C1 103442250 BINPVXDWBVNFOD-DCGREUQBSA-N 414.546 4.862 30 40 HJEB Cc1c(Br)cc(/C=N/Nc2nc3ccccc3n2C)cc1Br 408671553 ZBFBECGUGNOBIT-DJKKODMXSA-N 422.124 4.853 30 40 HJEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(F)cc1)c1ccc(C)cc1 408972325 ANIJZRXIYINSOP-WINMZROPSA-N 401.485 4.901 30 40 HJEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1Cl 409090620 MLXNIBPBKFXSIH-ATVHPVEESA-N 423.365 4.738 30 40 HJEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3cccc4ccccc34)c(OC)c2)C1=O 409123112 DVTVHZNNOBUGDS-KGENOOAVSA-N 414.461 4.506 30 40 HJEB COc1ccc(Br)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 936112 VSLJXUZMFUMMNO-UHFFFAOYSA-N 403.272 4.586 30 40 HJEB CCCCCCCCSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1 2182089 VARRERAPEJSWEL-UHFFFAOYSA-N 406.581 4.869 30 40 HJEB C=CCc1ccccc1OCCCn1c([C@H]2CC(=O)N(CC=C)C2)nc2ccccc21 4910429 JZEFGJQZAXAPEC-NRFANRHFSA-N 415.537 4.736 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(N(C)C)cc3)[C@H]2c2ccccc2)cc1 9111646 YOSMLUGWHTYIKN-QHCPKHFHSA-N 412.489 4.844 30 40 HJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2)cc1 13212202 NKOSMOJEHMAVRQ-JOCHJYFZSA-N 415.445 4.623 30 40 HJEB Cc1ccccc1CN1C(=O)[C@@H](C)S/C1=N\N=C\c1ccc(Br)cc1 13598595 FDVJVUIVSRXKPI-WNSZDWCQSA-N 416.344 4.612 30 40 HJEB CCCCN(C)Cc1c(O)ccc2c1O/C(=C/c1cn(C)c3ccc(OC)cc13)C2=O 20650686 SIVSCNMMVNFCKR-FSJBWODESA-N 420.509 4.741 30 40 HJEB COc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccccc1 39315685 JMRKLDQGTOBZAP-GXDHUFHOSA-N 408.475 4.667 30 40 HJEB CCc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)C(=O)N2C)cc1 101650708 LWHMCXPGLBEAFB-JQBIEYAESA-N 415.946 4.801 30 40 HJEB COc1ccccc1/C=C1/S/C(=N\c2ccccc2)N(Cc2cccnc2)C1=O 102430766 CLBFZHZYZIUTBW-LISDSOCTSA-N 401.491 4.894 30 40 HJEB O=C(C[C@@H]1S/C(=N/c2ccccc2)N(Cc2ccco2)C1=O)Nc1ccc(F)cc1 105757110 QDAAORIHLYDHDU-YPYXJLKGSA-N 423.469 4.579 30 40 HJEB O=C1OC[C@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1 169797559 PXAIBOJBLYQOTQ-VKHMYHEASA-N 420.121 4.651 30 40 HJEB C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)c(Cl)c3)o2)SC1=S 408817441 XRSQOIQZLKYCDI-YBEGLDIGSA-N 419.911 4.774 30 40 HJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(Cl)s1 974278 SKAPESQAESKZGL-HIIUDZQISA-N 402.903 4.632 30 40 HJEB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1ccccc1F 8385175 FWCFRFRSABWJQZ-BJUXRVGASA-N 419.909 4.768 30 40 HJEB C[C@H]1CN(c2oc(-c3ccc(COc4ccc(Cl)cc4)o3)nc2C#N)C[C@@H](C)O1 12418904 SEMHRJDSIHDTMZ-OKILXGFUSA-N 413.861 4.652 30 40 HJEB O=C1[C@@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1c1ccccc1 13142523 MTDMAWSCZVQSDE-UXDFZSADSA-N 403.463 4.974 30 40 HJEB COCCN1C(=O)/C(=C/c2cccn2-c2ccccc2)S/C1=N\c1ccccc1 13286233 RDRNCTOLHBANNW-LWAHSQQZSA-N 403.507 4.728 30 40 HJEB COc1ccc(CN/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1OC 20196047 IRNRBNMQCQUXTO-RWPZCVJISA-N 417.484 4.970 30 40 HJEB Cc1nn(COc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)c1ccc(C#N)cc1 32610197 JYBKOQHYRLQXKP-UHFFFAOYSA-N 414.387 4.679 30 40 HJEB CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 59433358 LTDNKSWNPMVSCE-AYIBLLACSA-N 404.469 4.519 30 40 HJEB CC(=O)N(c1nc(/C=C2/COc3ccccc3C2=O)cs1)c1ccc(F)cc1F 96924514 HTXTTWGCWRFPFZ-JYRVWZFOSA-N 412.417 4.765 30 40 HJEB CN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)S/C1=N/c1ccc(C(=O)O)cc1 97464862 CMAPOUMDERJPKR-IRNZGAOUSA-N 407.278 4.925 30 40 HJEB O=C1C(=O)N(Cc2ccco2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Cl)cc1 102589292 YLRLPDHIXNSVSU-LFVOPCPISA-N 411.816 4.694 30 40 HJEB O=C(/C=C1\Nc2cc([N+](=O)[O-])ccc2N\C1=C\C(=O)c1ccccc1)c1ccccc1 104315933 YXYOJEMCUKCGOL-TZKOODLUSA-N 411.417 4.966 30 40 HJEB COc1ccc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)c(C)c1 408743277 VOYPLDXFWZYPBO-SXGWCWSVSA-N 403.301 4.658 30 40 HJEB N#Cc1ccccc1COc1ccc(/C=C2\S[C@H]3Nc4ccccc4N3C2=O)cc1 1413759 STWATKNXZDIIER-MFUBYVTQSA-N 411.486 4.967 30 40 HJEB CCCSc1nnc(N2C(=O)C[C@@H](c3ccsc3)C3=C2CCCC3=O)s1 2504221 QVTSTIRYBAHTGT-LBPRGKRZSA-N 405.570 4.629 30 40 HJEB COc1cc(OC)c([C@@H]2CC(=O)N(c3cccc(C)c3)C3=C2C(=O)CCC3)cc1OC 4944908 JENHTWLTHRLOIO-SFHVURJKSA-N 421.493 4.548 30 40 HJEB COc1ccc(-c2nc3n(n2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N3)cc1 6732466 VCRRPOBYYREAAF-HXUWFJFHSA-N 406.873 4.629 30 40 HJEB N#Cc1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2cccc(Cl)c2Cl)c1=O 9440510 DSXAWBDTQWLCSX-UHFFFAOYSA-N 419.651 4.606 30 40 HJEB COc1ccc(C(=O)/C=C/c2csc(-c3ccccn3)n2)cc1Br 40139781 VNEGUHMUQWVBFZ-VOTSOKGWSA-N 401.285 4.872 30 40 HJEB C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)C2CCC2)CC1 72345282 RSPVHGQLAIVNKO-UHFFFAOYSA-N 422.594 4.669 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)cc2)cc1 102863284 CIQSHFRUCKOSCU-NHFXJNLRSA-N 407.853 4.863 30 40 HJEB O=C1/C(=N\Nc2ccc(Cl)cc2)c2cc(C(F)(F)F)ccc2N1C1CSC1 223744017 DHAIJGZUTVQKOQ-JLPGSUDCSA-N 411.836 4.637 30 40 HJEB C=CCOc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1Br 408529000 GHSASXKGSSIMFX-ATVHPVEESA-N 415.312 4.906 30 40 HJEB CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 937259 VHZHUMRQUOZCHB-BDJLRTHQSA-N 415.946 4.878 30 40 HJEB CCCCCCCNC(=O)c1c(N)n(-c2cccc(F)c2)c2nc3ccccc3nc12 2375756 SYUCKELFDAIVFH-UHFFFAOYSA-N 419.504 4.995 30 40 HJEB O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O 3117385 ANFAMAIDLPGAQY-SMGIRTJMSA-N 418.405 4.538 30 40 HJEB N#Cc1ccccc1Sc1ccccc1C(=O)NC[C@H](c1ccco1)N1CCCC1 6589741 SZGOYOKWQLHWEZ-HXUWFJFHSA-N 417.534 4.869 30 40 HJEB C=C(C)Cn1cnc2c(sc3nc(-c4ccco4)c4c(c32)CC(C)(C)OC4)c1=O 9422374 FSZMWZCORPBCOH-UHFFFAOYSA-N 407.495 4.694 30 40 HJEB CCOc1ccc(CN(C)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 13058522 DOJHBYWOFDQHOK-UHFFFAOYSA-N 411.571 4.748 30 40 HJEB Cc1nn(Cc2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)O2 18196547 GSCSHJDQQYQQTD-JOCHJYFZSA-N 415.449 4.679 30 40 HJEB C[C@H]1C[C@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2c[nH]c4ccccc24)C3=O)C1 20649902 NQZQNGUVDSIXDN-PBVJIJQYSA-N 402.494 4.968 30 40 HJEB C#CCN(Cc1cccnc1)C(=O)NCC1(c2cccc(C(F)(F)F)c2)CCCC1 72270191 NQIMZFPYIWSYNV-UHFFFAOYSA-N 415.459 4.757 30 40 HJEB COC(=O)c1ccccc1/N=C\c1cc(C)n(-c2ccc(Cl)c(C(=O)O)c2)c1C 408954459 WXXQWYFZNOFILE-MSXFZWOLSA-N 410.857 4.983 30 40 HJEB C[C@H]1CCc2nc(SCC(=O)NCc3ccccc3)c(C#N)c(C(F)(F)F)c2C1 663973 FLPMWCAMOFXNJU-ZDUSSCGKSA-N 419.472 4.505 30 40 HJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N2C)c(Cl)c1OC 2799541 VMNZYSZJTRPCRG-DTQAZKPQSA-N 414.914 4.518 30 40 HJEB O=C(/C=C/c1ccccc1)C[C@]1(O)C(=O)N(CCCc2ccccc2)c2ccccc21 4555113 DQYZZVZWMDUJFV-YJUNHESCSA-N 411.501 4.526 30 40 HJEB COc1ccc([C@H]2CC(=O)N(c3cccc(C)c3)C3=C2C(=O)CCC3)c(OC)c1OC 4944905 FNZWJKREVWFYGZ-GOSISDBHSA-N 421.493 4.548 30 40 HJEB COc1ccc(N2C(N)=C(c3nc4ccccc4s3)C(=O)[C@H]2c2ccccc2)cc1 6320094 XWPOAJDAYXQHKC-OAQYLSRUSA-N 413.502 4.763 30 40 HJEB CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1ccc(Br)cc1 6892381 FJLZGSJYIFFESK-LICLKQGHSA-N 416.271 4.743 30 40 HJEB Cc1c(C#N)c(NC(=O)CSc2nc3ccccc3[nH]2)n(Cc2cccs2)c1C 9608549 OMEURDOMDHQKDY-UHFFFAOYSA-N 421.551 4.694 30 40 HJEB C=C(C)COc1ccc(-c2nc(N)ncc2-c2ccc(Br)cc2)c(O)c1 13125488 NIIVQVOLZMKRSC-UHFFFAOYSA-N 412.287 4.816 30 40 HJEB biogenic COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@@H](C)C3)C2=O)cc1OC 13681198 WWXWGNFWMFEOGA-IHBCXDABSA-N 423.509 4.504 30 40 HJEB biogenic COCc1cc(C)nc(N/N=C\c2ccc(OCc3cccc(F)c3)cc2)c1C#N 32115776 WGACHHDVMOFLTL-ZMFRSBBQSA-N 404.445 4.572 30 40 HJEB C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)CC(C)C)[C@]2(C)[C@@H]3C(C)=CC(=O)[C@@H]2[C@H]3C1(C)C 100062335 SCDIIKOGQOUENK-CKWRVIPFSA-N 416.558 4.650 30 40 HJEB biogenic,in-vitro C=CCN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C 225079680 PVSCYGOYMOTTDS-UHFFFAOYSA-N 401.271 4.591 30 40 HJEB COC(=O)c1cccc(/N=C\c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)c1 409377164 FGIGBLXFCUIEBI-YSMPRRRNSA-N 416.477 4.858 30 40 HJEB CCOc1ccc2nc(SCC(=O)Nc3ccccc3OCC)c(C#N)cc2c1 1354838 QWEUAKAXAKCKKA-UHFFFAOYSA-N 407.495 4.635 30 40 HJEB C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OC(=O)c3ccco3)ccc2C1=O 12879503 RPFIXSLQROBNSD-JCRYTKJOSA-N 400.386 4.822 30 40 HJEB biogenic Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1[C@H](c2ccccc2[N+](=O)[O-])C1(C#N)C#N 12953781 ITWHASFVDJHMHL-ZWKOTPCHSA-N 414.446 4.657 30 40 HJEB C=CCn1c(SCC(=O)N[C@H](C)c2ccc(C)c(C)c2)nnc1-c1ccoc1C 14094667 MVTQWXQDSXOVDS-MRXNPFEDSA-N 410.543 4.619 30 40 HJEB C=CCN1c2ccc(C(=O)Nc3ccccc3C)cc2-c2ccccc2S1(=O)=O 33271880 ICLKQYIAZADVRG-UHFFFAOYSA-N 404.491 4.609 30 40 HJEB CC1CCN(S(=O)(=O)c2ccc(/N=C/c3c(O)ccc4ccccc34)cc2)CC1 96465748 FUYXHEIDYFITIY-LFVJCYFKSA-N 408.523 4.717 30 40 HJEB CCCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2)CC1 100025062 NCANYDVVBAFZSH-ZVHZXABRSA-N 420.340 4.898 30 40 HJEB O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1cc2ccccc2o1 102709486 XFVAIDARCDJGSR-GHNGSUTGSA-N 420.421 4.655 30 40 HJEB C=CCn1c(CCCC)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 408560115 AWSJXILZZDOXLO-UHFFFAOYSA-N 413.572 4.661 30 40 HJEB Cc1ccccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)S1 408721449 QRSGKVJCDUFUBA-ODLFYWEKSA-N 420.446 4.550 30 40 HJEB O=C(O)c1ccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2)cc1 408931784 QGPIRRWOQLHRJV-YZSQISJMSA-N 416.477 4.551 30 40 HJEB CC[C@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1 409299040 PFFBFLMONGFXGR-ZDUSSCGKSA-N 414.303 4.527 30 40 HJEB C=CCn1c(SCc2nc3ccccc3nc2C)nc2sc(C)c(C)c2c1=O 3452185 CFNRHOSPFOKACN-UHFFFAOYSA-N 408.552 4.805 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1-c1ccccc1F 4998646 HEXJYJSBAAFNJI-UHFFFAOYSA-N 414.531 4.723 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccccc1OC 5478341 VVGXVRLAAIVDCJ-UHFFFAOYSA-N 422.554 4.994 30 40 HJEB CCn1c2ccccc2c2cc(NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)ccc21 8231109 YYCZOKHGUQNJJE-UHFFFAOYSA-N 412.493 4.563 30 40 HJEB CC1=C(C(=O)/C=C/c2ccc(Br)cc2)[C@H](c2ccccc2)NC(=O)N1C 12389997 WUZYSKKLZJTNAW-YPNIWSFNSA-N 411.299 4.702 30 40 HJEB COc1ccc(OCc2ccc(-c3nc(C#N)c(N4C[C@H](C)C[C@@H](C)C4)o3)o2)cc1 12418947 XMIAOZLSCQAYLD-HZPDHXFCSA-N 407.470 4.876 30 40 HJEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccccc1C 14117834 QLTAZGGIDGPPNI-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 98045881 QAOWFEVOASCCIB-UHFFFAOYSA-N 407.536 4.863 30 40 HJEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1F 408590231 GVZWGWIIOJEOFS-ZMOGYAJESA-N 410.401 4.872 30 40 HJEB Fc1ccc(/N=C/c2cc(Br)c(I)o2)c(F)c1 408953889 QLKWCRUOBOIMER-FZSIALSZSA-N 411.971 4.676 30 40 HJEB Cc1ccc(C)n1N1C(=O)/C(=C\c2ccc(-c3ccccc3C#N)o2)SC1=S 409197348 CHPZJRPYODWWAM-YBFXNURJSA-N 405.504 4.774 30 40 HJEB COc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1 409296987 JREHWDWJHYXJEU-UHFFFAOYSA-N 423.394 4.973 30 40 HJEB COc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)ccc1OCC#N 409342155 AGEIWBYNFJXQGX-XDHOZWIPSA-N 410.520 4.620 30 40 HJEB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(C#N)cc4)cc3n2)cc1 848695 APUMHVNOCFSMPO-UHFFFAOYSA-N 421.382 4.848 30 40 HJEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 3098657 SJUVEIXEGLKMRB-OEAKJJBVSA-N 402.560 4.608 30 40 HJEB Cc1nc(NC(=O)c2cccc(C#N)c2)sc1-c1nc2ccccc2n1C(F)F 12577244 HDVNWMSTUSDXAX-UHFFFAOYSA-N 409.421 4.987 30 40 HJEB C[C@H]1C[C@@H](C)CN(Cc2c(O)ccc3c2O/C(=C/c2cn(C)c4ccccc24)C3=O)C1 13654099 IHGLGZSYDZUANB-YWQQNBBASA-N 416.521 4.978 30 40 HJEB C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc(C)cc1 98053679 XFXFTYZSDWQCTG-CJLVFECKSA-N 424.482 4.540 30 40 HJEB C=CCn1c(SC(F)F)nc2scc(-c3ccc(OC)c(OC)c3)c2c1=O 1465873 KAMHRLFDAUKFJA-UHFFFAOYSA-N 410.467 4.643 30 40 HJEB Cc1cccn2c(=O)c(/C=N/Nc3ccccc3)c(Nc3ccc(Cl)cc3)nc12 4128671 GPJJDIRCUHAFRQ-ZVHZXABRSA-N 403.873 4.846 30 40 HJEB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(C(F)(F)F)c1 8385906 YMHYPUNRDBEDBA-XZHXWOGCSA-N 421.444 4.686 30 40 HJEB CCn1cc(/C=C2\Oc3cc(OCC(=O)OC(C)(C)C)ccc3C2=O)c2ccccc21 28182634 ZLHQVBRVTRVWKS-UUYOSTAYSA-N 419.477 4.998 30 40 HJEB Cc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102879961 XCLMISQERPYBDJ-GROYHEBESA-N 410.520 4.756 30 40 HJEB C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 224720927 SIJAACOTYMNKNB-UHFFFAOYSA-N 414.310 4.551 30 40 HJEB CCOc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)ccc1OCc1ccccc1C#N 409073944 UXDLVISOXFLODT-MTJSOVHGSA-N 422.506 4.981 30 40 HJEB N#Cc1cc2c(nc1SCC(=O)c1ccc(Br)cc1)CCCCC2 626017 CMIBZGGXZTYVAN-UHFFFAOYSA-N 401.329 4.960 30 40 HJEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1C(C)C 2435117 QSPKTJMAVGMGIE-UHFFFAOYSA-N 412.584 4.971 30 40 HJEB Cn1cc(/C=C2/S/C(=N\c3ccccc3Br)NC2=O)c2ccccc21 2452784 LTOMQQHJVDKTMX-LICLKQGHSA-N 412.312 4.832 30 40 HJEB Cc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c2ccccc2n1 2627226 PXNRDVFQUGSVFA-UHFFFAOYSA-N 419.506 4.541 30 40 HJEB O=[N+]([O-])c1ccccc1/C=N/NC(=S)Nc1cc(C(F)(F)F)ccc1Cl 3286362 YHPZOUUNMLDJMK-DNTJNYDQSA-N 402.785 4.588 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1cc2ccccc2o1 6478866 QCVFXWGZZNXJIU-UHFFFAOYSA-N 404.495 4.917 30 40 HJEB Cc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)o1 9631743 RQSFIOANZUVSDN-LBPRGKRZSA-N 424.551 4.834 30 40 HJEB O=c1[nH]c2ccccc2c2c1[C@@H](c1ccccc1)N/C(=N\c1nc3ccccc3s1)N2 13839588 YGAWFMAXGATHFG-HXUWFJFHSA-N 423.501 4.930 30 40 HJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1ccccc1Cl 13845429 UUMASODYONNNRJ-UHFFFAOYSA-N 401.919 4.997 30 40 HJEB Cc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3cc(F)ccc3S2(=O)=O)cc1 32984353 YTTMLKWFQBLKEU-UHFFFAOYSA-N 418.449 4.656 30 40 HJEB FC(F)c1nnc(S)n1/N=C/c1ccc(COc2cc(Cl)ccc2Cl)o1 36611085 AITQYKUJAXEOQL-CGOBSMCZSA-N 419.240 4.865 30 40 HJEB COc1cc(/C=C2/C[C@H](C)Cc3c2nc2ccccc2c3C(=O)O)ccc1OCC#N 96399882 ZQIPWMPBDJSRPM-SUCHYCSPSA-N 414.461 4.967 30 40 HJEB COc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c1 1045757 YYZIBNPJXUNTRJ-UHFFFAOYSA-N 409.526 4.677 30 40 HJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl 3094381 MCSYPCSQJAMGKM-FQEVSTJZSA-N 417.933 4.524 30 40 HJEB C=CCN1C[C@H](c2nc3ccccc3n2Cc2c(Cl)cccc2Cl)CC1=O 4385984 NQUNNJRUDYFONF-CQSZACIVSA-N 400.309 4.893 30 40 HJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccccc2C)C2=C(C[C@H](C)CC2=O)N1 4944095 WNTQESCDHQYQQG-WNSKOXEYSA-N 401.510 4.551 30 40 HJEB CCCC/N=C1\S/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)N1CCCC 5552242 KGBKMLPIMCDXSA-DGPABIPKSA-N 406.548 4.585 30 40 HJEB CCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O 8448956 TUOHSPRYSWUNMZ-UHFFFAOYSA-N 410.426 4.523 30 40 HJEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9186550 XIPUPLDGKFTCPZ-LJQANCHMSA-N 420.490 4.551 30 40 HJEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)c1ccc(OC)cc1 33601496 ARVCYFCKCQBSPW-UHFFFAOYSA-N 423.538 4.644 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(C)c(C)c5)CC4)[C@H]3C[C@H]12 59415321 HHTQSKQASDMSRX-VYXBAIFMSA-N 422.613 4.740 30 40 HJEB biogenic N#CC1(C#N)[C@@H](c2ccc(Cl)cc2Cl)O[C@@]23CCCC[C@@H]2[C@@]1(C#N)C(=N)O3 102788045 MVXDOCCYKQMGGU-VVWQDTPRSA-N 401.253 4.502 30 40 HJEB C/C(=N\Nc1nc(=Nc2ccccc2)nc(N2CCCCC2)[nH]1)c1ccc(Cl)cc1 408725871 IZCBNTCFXFTCKD-LQKURTRISA-N 421.936 4.517 30 40 HJEB CN1C(=O)/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)S/C1=N/c1ccccc1 409153869 ISMSFDNOTJMAHR-PIJRJAKLSA-N 404.447 4.879 30 40 HJEB COc1cc(N2CCCCC2)ccc1/C=C1\SC(=Nc2ccc(C)cc2)NC1=O 409239718 DKGTWTJAFIGYDF-STZFKDTASA-N 407.539 4.886 30 40 HJEB CC[C@H](NC(=O)C1(C)CCN(c2ccc(Cl)cc2C#N)CC1)c1c(C)noc1C 576607582 AYFIDUSPARSVFT-SFHVURJKSA-N 414.937 4.691 30 40 HJEB CCCCCC(=C/c1ccccc1)/C=N/n1c(=O)[nH]c2c([nH]c3ccc(F)cc32)c1=O 2298533 OYEUUFZIXZRDPX-XHDRYZQBSA-N 418.472 4.808 30 40 HJEB N#CCSc1ccccc1NC(=O)COC(=O)c1cc2c(s1)CCCCCC2 5302582 OSWVMGDTFGXYDI-UHFFFAOYSA-N 414.552 4.818 30 40 HJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1c[nH]c2ccccc12 7981908 IGUWBUMZCHAEKX-UHFFFAOYSA-N 418.522 4.808 30 40 HJEB COc1cccc(/C=C2\Oc3cc(OC(=O)c4cccs4)ccc3C2=O)c1OC 13786494 GFHUBBQHSAXGDO-WQRHYEAKSA-N 408.431 4.601 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc(C(C)C)cc1 14102579 JVFFGSVBANGQTN-UHFFFAOYSA-N 422.554 4.994 30 40 HJEB Cc1ccc(/N=C2\SCCCN2C(=O)c2cc(=O)[nH]c3ccccc23)cc1Cl 16043342 WOVUYMAFJZXBTG-LNVKXUELSA-N 411.914 4.757 30 40 HJEB CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 79315218 UGTGGLOTLSAFLH-HVCBDKPISA-N 414.542 4.549 30 40 HJEB Cc1cccc(C)c1NC(=O)C[C@H]1S/C(=N/c2ccc(F)c(Cl)c2)N(C)C1=O 101650407 VVVKMTRUDMJRNW-MLVIZHJXSA-N 419.909 4.686 30 40 HJEB CCc1ccc(N/N=C2\C(=O)N(C3CSC3)c3ccc(C(F)(F)F)cc32)cc1 223744739 FUGXNYGYVYGLNB-BWAHOGKJSA-N 405.445 4.546 30 40 HJEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 408728176 ITGHFQHBBVGWQQ-DLDWZMQXSA-N 415.276 4.785 30 40 HJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1cccc(C)c1 408750716 QVKWDHBPZMSRIU-CFRMEGHHSA-N 406.442 4.722 30 40 HJEB C=CCn1c(C)c(/C=C2\SC(=Nc3cccc(C(=O)O)c3)NC2=O)c2ccccc21 408814041 PRHSUDUVMQULKM-MOSHPQCFSA-N 417.490 4.726 30 40 HJEB COc1c(Cl)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br 408931688 OYYYBXZGGFEWLZ-CIAFOILYSA-N 409.711 4.698 30 40 HJEB N#Cc1ccccc1COc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1 409036384 LBXHVYHNLIZREQ-NCAUGAEKSA-N 419.300 4.851 30 40 HJEB C#CCn1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 409402964 JYPBHMUUWZYORA-UHFFFAOYSA-N 402.457 4.534 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cccc(C)c1 2442437 XKVSGURDERWTKZ-UHFFFAOYSA-N 416.909 4.963 30 40 HJEB CCCCc1ccc(/N=C2\NC(=O)[C@H](Cc3ccc(C(=O)OCC)cc3)S2)cc1 2669338 MAAPDDKVJSKJDN-FQEVSTJZSA-N 410.539 4.668 30 40 HJEB N#CCCN(C(=O)COC(=O)c1cccc(Oc2ccccc2)c1)c1ccccc1 3302351 RDLICILHBZTBSN-UHFFFAOYSA-N 400.434 4.583 30 40 HJEB O=C(c1cc(F)ccc1OCc1ccccc1)[C@H]1O[C@@H]1c1ccc2c(c1)OCCCO2 4070541 BCMDGXDRJCDIAR-JWQCQUIFSA-N 420.436 4.889 30 40 HJEB Cc1ccc2nc(N/N=C/c3cc4ccccc4[nH]c3=O)nc(-c3ccccc3)c2c1 4854605 VOWPSODHKBMKSR-CVKSISIWSA-N 405.461 4.893 30 40 HJEB COc1ccc(COc2ccc3c(c2)O/C(=C\c2cc(OC)ccc2OC)C3=O)cc1 5907741 KCVWJDPGUYZGCF-CFRMEGHHSA-N 418.445 4.908 30 40 HJEB biogenic COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1sccc1C)C2=O 9281709 SOQNPTIWYDIBSY-UNOMPAQXSA-N 422.458 4.909 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccccc2)no1 9328518 JHMZPBYGKDLIHC-HXUWFJFHSA-N 400.390 4.512 30 40 HJEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1c[nH]c2ccccc12 9982940 ATFCSHGYZCXOJP-UHFFFAOYSA-N 422.485 4.639 30 40 HJEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 408695984 XWYJELXNBGWAGC-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)SC1=Nc1ccc(OC)cc1 408959597 BSDABCFOKVKHDI-NXZXOXKRSA-N 407.539 4.919 30 40 HJEB CCOc1ccc(NC(=O)CSc2nc(-c3cccc(OC)c3)ccc2C#N)cc1 662139 PVKNUHAXJVHRGV-UHFFFAOYSA-N 419.506 4.758 30 40 HJEB COc1ccc(/C=N/n2cnnc2SCc2ccc(C)cc2)cc1Br 940362 KTXGOBQHTXCBAU-UFFVCSGVSA-N 417.332 4.532 30 40 HJEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)S2)cc1 5531867 SPFACMNRBICPAE-UNOMPAQXSA-N 404.447 4.845 30 40 HJEB CCOC(=O)c1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1 5980036 IHVXPXXJSYWIHA-BUVRLJJBSA-N 404.422 4.819 30 40 HJEB C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3c(Cl)nc4ccccn34)c12 8342526 UIIXYJSFJIOHCD-VAWYXSNFSA-N 415.884 4.981 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2 8942076 VQUVOHFTOPHAID-UHFFFAOYSA-N 424.865 4.628 30 40 HJEB C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21 8959535 PISFRUCIRSHDHC-UHFFFAOYSA-N 408.498 4.664 30 40 HJEB Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/Nc2nc3ccccc3s2)cc1 12354196 XZFOUEIJEJOABQ-HYARGMPZSA-N 423.519 4.818 30 40 HJEB O=C1/C(=C\c2ccc3c(c2)OCO3)S/C(=N/c2ccccc2)N1Cc1cccnc1 17167102 QJDNNMKTPDWXHE-QTVFPPQESA-N 415.474 4.615 30 40 HJEB Cc1cccc(/N=C2/S[C@H](CC(=O)Nc3cc(Cl)ccc3C)C(=O)N2C)c1 101650879 QWOSCIJKBCYMEE-MBOBHEEDSA-N 401.919 4.547 30 40 HJEB COc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(C)cc2)NC1=O 408534716 WFRRHCYBFBHOTG-YBEGLDIGSA-N 403.301 4.658 30 40 HJEB C=CCOc1c(I)cc(/C=N/c2ccccc2C)cc1OC 409217873 XWEUEUCHPJPAEW-UDWIEESQSA-N 407.251 4.924 30 40 HJEB COc1ccccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409307887 VISSKAOOBXPDJI-UHFFFAOYSA-N 423.394 4.973 30 40 HJEB C=CCn1c(SCC(=O)c2cc3ccccc3o2)nc2sc(CC)cc2c1=O 4488383 GLSDNQWDVXETMH-UHFFFAOYSA-N 410.520 4.928 30 40 HJEB CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O/N=C/c1c(F)c(F)c(F)c(F)c1F 5415803 YWCNCKHQKGMABV-GSRVFSFPSA-N 402.146 4.850 30 40 HJEB CCC1=NN(c2ccccc2)C(=O)/C1=C(\C=N\c1ccc(N(CC)CC)cc1)C(C)=O 16678280 RACDPVUWSFUFIF-IHPKRRAESA-N 416.525 4.934 30 40 HJEB COc1cc2c(cc1OC)CC(C)(C)N(C)C(C(=O)c1c(C)n(C)c3ccccc13)=C2 49543519 PGMWBXJRIWJMLT-UHFFFAOYSA-N 418.537 4.994 30 40 HJEB biogenic Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccco2)sc1C 102862817 OJNBPISZWHMADB-IBOXJLQUSA-N 414.870 4.633 30 40 HJEB Cc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c2C)cc1Cl 408589330 LKFWHQXJAFVQEC-ZBIAWIMLSA-N 421.928 4.587 30 40 HJEB Clc1ccc(/N=C\c2cc(Br)c(N3CCOCC3)o2)c(Cl)c1 408850901 GAIJFAWKBUCPBS-OCKHKDLRSA-N 404.091 4.936 30 40 HJEB CC(C)c1ccc(/C=N/n2cnc3c([nH]c4ccc(Br)cc43)c2=O)cc1 2271014 RRGKBWDKWKHPMG-AUEPDCJTSA-N 409.287 4.646 30 40 HJEB C=C(C)Cn1c([C@H]2CC(=O)N(c3ccc(Br)cc3)C2)nc2ccccc21 4033378 VSFLWAFQBZNPGS-HNNXBMFYSA-N 410.315 4.895 30 40 HJEB Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccco3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1 4042507 BMNFJCCIORPLON-SMIHKQSGSA-N 405.457 4.872 30 40 HJEB CCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C 4812729 YTQPMCPQWUALCJ-IBGZPJMESA-N 409.578 4.662 30 40 HJEB Fc1ccccc1Cn1cc(/C=N/NC(=S)NCc2ccccc2)c2ccccc21 4819649 XXVNUKYFMGXTEC-JFLMPSFJSA-N 416.525 4.827 30 40 HJEB N#Cc1ccc(C(=O)OCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)cc1 5463912 JXFNAMGHXQWHIS-OAQYLSRUSA-N 414.486 4.595 30 40 HJEB CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1 9490884 ZKVRBIFEANLQCG-INIZCTEOSA-N 422.293 4.577 30 40 HJEB CC(C)(C)c1cc(CN2CCN(c3cc(C#N)ccn3)CC2)c(O)c(C(C)(C)C)c1 24634663 GYPRMHLUQKHHCO-UHFFFAOYSA-N 406.574 4.576 30 40 HJEB COc1ccccc1/N=C1\S[C@@H](C)CN1CC(=O)c1cccc(Br)c1 58124275 DWMHGHXDRMJPRF-OMEIHDDLSA-N 419.344 4.765 30 40 HJEB C=CCc1cccc(/C=N\c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1O 104099764 JRMRBHYADZUYPM-JLPGSUDCSA-N 406.507 4.981 30 40 HJEB COCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)SC1=Nc1ccccc1 254303127 JVMCOVPPDFEQQE-LJUQQBLGSA-N 407.539 4.537 30 40 HJEB O=C1C(=Cc2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C(=O)c2ccccc21 408738785 OKTDAHUGSGOXRG-UHFFFAOYSA-N 416.345 4.758 30 40 HJEB CCN1C(=O)/C(=C\c2cc(Br)ccc2O)S/C1=N/c1ccc(F)cc1 409233197 RUFZZMQLKZIPFC-XSGZQOPMSA-N 421.291 4.918 30 40 HJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccncc2)cc1C(C)C 409284832 MERZCUVPUQPRDC-UHFFFAOYSA-N 412.493 4.781 30 40 HJEB Cc1ccc2cc(C#N)c(SCc3nnc(-c4ccccc4[N+](=O)[O-])o3)nc2c1 812946 IDFVQPINKBFTIY-UHFFFAOYSA-N 403.423 4.665 30 40 HJEB aggregator C=CCn1c(SCC(=O)c2ccccc2Cl)nc2sc(CC)cc2c1=O 2620873 KJEZKCKVUUNOHA-UHFFFAOYSA-N 404.944 4.835 30 40 HJEB CCOCCC/N=C1\Sc2nc3c(C)cc(C)cc3cc2CN1C[C@H]1CCCO1 4858436 JFHKJNSQCMONFJ-LRVSTDGRSA-N 413.587 4.721 30 40 HJEB C=CCOc1ccccc1/C=C1\SC(=S)N(CCc2ccc(OC)cc2)C1=O 5371416 FIXLWWSZTPCTSK-HKWRFOASSA-N 411.548 4.704 30 40 HJEB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)[C@@H]1C 5839516 ZVVSEKTTYINHBV-MBOZVWFJSA-N 422.550 4.807 30 40 HJEB CCCCNC(=S)N(C)/N=C/c1cccc(NC(=O)c2ccccc2Cl)c1 33043998 ZZFTYOOJPXRBLP-OEAKJJBVSA-N 402.951 4.533 30 40 HJEB CCCCCCC[C@]1(C)NC(=O)N(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)C1=O 101661152 WRTJSHAZIMXELZ-BVZFJXPGSA-N 423.557 4.688 30 40 HJEB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@H]5C(=O)C=C(C)C[C@H]5C[C@H]4[C@@H]3CC[C@@H]2C1 118915648 XQNWOIOMJJWHCN-HVFXVESOSA-N 412.570 4.901 30 40 HJEB in-vitro Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2cccc(C(=O)O)c2)N(C)C1=O 408959811 GFFKUDHBPBRBKM-KWKLDLJFSA-N 421.522 4.527 30 40 HJEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(O)cc1 409286789 QTHLLTKCXUFYCB-UHFFFAOYSA-N 409.367 4.670 30 40 HJEB COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OCc3ccccc3)c2)c(OC)c1 4671117 NXHJAZOWUGWKMU-PKNBQFBNSA-N 420.461 4.893 30 40 HJEB COc1ccccc1OCCCOc1ccccc1/C=N/Nc1ccc([N+](=O)[O-])cc1 4676874 GYLLYNQTSCHUOW-JJIBRWJFSA-N 421.453 4.897 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C(C)C)cc2)cc1 5446056 UAOSDEPZQDPXRW-GMAHTHKFSA-N 419.521 4.876 30 40 HJEB O=[N+]([O-])c1cc(/N=C/c2cc(Br)ccc2O)ccc1N1CCCCC1 6269001 LHEXTMXJPQRGKP-UDWIEESQSA-N 404.264 4.804 30 40 HJEB CCCOc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 6636336 QJHNPTKXXAYBOZ-CYBMUJFWSA-N 413.568 4.660 30 40 HJEB CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 6785552 PRLDBZWQVXZBML-QFIPXVFZSA-N 417.461 4.629 30 40 HJEB CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 16779355 FJLKXDGHHQUPSJ-KRWDZBQOSA-N 409.555 4.863 30 40 HJEB CC1=NC(C(F)(F)F)(C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1Cc1cccnc1 20533575 PEROAVOAYAFNKE-UHFFFAOYSA-N 419.369 4.822 30 40 HJEB COc1ccccc1NC(=O)c1sc(NC(=O)c2cccc(C)c2)c(C#N)c1C 838385 NFVJNXIDXHURHX-UHFFFAOYSA-N 405.479 4.750 30 40 HJEB Cc1ccc2cccc(Oc3cc(C#N)c(C#N)cc3-n3nnc4ccccc43)c2n1 1443152 CWXVXKNVJSWHNU-UHFFFAOYSA-N 402.417 4.813 30 40 HJEB COc1ccc(Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2/C=N/Nc2ccccc2)cc1 4543819 NHCFLGCDBOOCDB-FYJGNVAPSA-N 407.386 4.701 30 40 HJEB N#CC[C@H](CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1c(F)cccc1F 13143113 WWZPQCDNQYPEIV-SNVBAGLBSA-N 419.737 4.583 30 40 HJEB Cc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C)nn2[C@@H]3c2cc(F)cc(F)c2)c1 18222435 UOKMLRRJXCYBRS-OYHNWAKOSA-N 406.436 4.589 30 40 HJEB Cc1cc(/C=N/c2cc([N+](=O)[O-])ccc2O)c(C)n1-c1ccc(C(=O)O)c(Cl)c1 59678626 BVTZHPYZFKJOPT-LSHDLFTRSA-N 413.817 4.810 30 40 HJEB CCOc1ccccc1C(=O)C1=C(O)C(=O)N(Cc2cccs2)[C@@H]1c1ccc(C)o1 225524298 WNDNPGLPKSYNIB-HXUWFJFHSA-N 423.490 4.827 30 40 HJEB CN(C)c1ccc(/C=N/Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1[N+](=O)[O-] 408735960 YTLDRYAQIPZCGP-GFXGDVFHSA-N 424.276 4.682 30 40 HJEB CC/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S1)c1ccccc1 1014084 NZHMRMBHEHOGJC-MXJLDLDKSA-N 414.918 4.911 30 40 HJEB C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)c1C 2663260 AAQPKIGUJACFPE-UHFFFAOYSA-N 422.481 4.514 30 40 HJEB Cc1cc(C)n(C(=O)CSc2nc(C34CC5CC(CC(C5)C3)C4)ccc2C#N)n1 4734599 VBDXIRLNDXGQLH-UHFFFAOYSA-N 406.555 4.667 30 40 HJEB CCCC[C@H]1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1=O 18067104 YTORJWCNYGVRPS-HMDOMZECSA-N 402.541 4.506 30 40 HJEB O=C(/C=C\c1ccccc1)C[C@]1(O)C(=O)N(Cc2cccc(Cl)c2)c2ccccc21 68713118 SEPZVQQCGLKKGH-KMAVEXBHSA-N 417.892 4.747 30 40 HJEB O=C(O)c1cccc(COc2ccc(/C=N/Nc3ccc(C(F)(F)F)cn3)cc2)c1 409108968 YZLGONXEHVCAOD-KBKYJPHKSA-N 415.371 4.824 30 40 HJEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1 409358805 GVOZBOUZAIBIIR-UHFFFAOYSA-N 424.595 4.937 30 40 HJEB Cc1nn(C(C)(C)C)c2c1[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 4980063 QLPJQQZUJDZTOY-HXUWFJFHSA-N 407.514 4.876 30 40 HJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(CC)cc1 5478268 QZKHWAXWYPMNMO-UHFFFAOYSA-N 422.554 4.645 30 40 HJEB C=CCOc1ccc(/C=C/C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1OC 12578887 POMFIKYOYRUOGF-RPAADVPWSA-N 403.482 4.513 30 40 HJEB CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 19315106 MSLSLNQMUHUUML-QFIPXVFZSA-N 423.509 4.505 30 40 HJEB O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCCCC2)c1cccc([N+](=O)[O-])c1 26442006 VTEQGQMUDCQOQY-UHFFFAOYSA-N 410.881 4.614 30 40 HJEB O=C(/C=C(/Nc1ccccc1)c1ccccc1)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1 33662043 GTLZYHQTEOODGS-RCCKNPSSSA-N 411.421 4.511 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)[C@H]2c2ccccc2)cc1 102623772 YKBMTHSUNTZRHK-AYWGPLOBSA-N 412.489 4.687 30 40 HJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 102803652 FWVCEDPEQDROHU-YDJIHCHBSA-N 420.465 4.808 30 40 HJEB Cc1ccc(-c2ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)o2)cc1[N+](=O)[O-] 409030590 GKLDDEXYFMVMFW-HCGXMYGOSA-N 413.249 4.877 30 40 HJEB COc1ccc2c(c1)O[C@@H](C)C/C2=N/OC(=O)C(c1ccccc1)c1ccccc1 1101182 IUFWXQKVKBAVMM-IFMSOTMUSA-N 401.462 4.946 30 40 HJEB Cc1cc(/C=N/N2CCCCC2)c(C)n1-c1ccc(I)cc1 3265307 SYMGJBRDJZMXCG-DEDYPNTBSA-N 407.299 4.519 30 40 HJEB COc1ccc([C@@H]2CC(=O)N(c3ccccc3C)C3=C2C(=O)CCC3)c(OC)c1OC 4944896 IQUXYTUALLQKDL-KRWDZBQOSA-N 421.493 4.548 30 40 HJEB COc1ccc(OC)c([C@@H]2CC(=O)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)c1 4944930 ONTCWCJPVQNQJP-SFHVURJKSA-N 411.885 4.885 30 40 HJEB C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1ccc(Cl)cc1 9302856 LTPRLFJFCMAJFF-GFCCVEGCSA-N 419.963 4.669 30 40 HJEB COc1cc(O)c(C(=O)/C=C\c2ccc(OC)c(OCc3ccccc3)c2)c(OC)c1 17193951 NXHJAZOWUGWKMU-LUAWRHEFSA-N 420.461 4.893 30 40 HJEB CCOc1cc(/C=N/NCc2ccccc2OC)ccc1OCc1ccc(C#N)cc1 20763202 MNBVHPSRSJPEAF-JVWAILMASA-N 415.493 4.668 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2SC)nnc1-c1cccc(C)c1 22010708 ARAPAIBWTVAQGZ-UHFFFAOYSA-N 410.568 4.892 30 40 HJEB C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(CC(C)(C)C)CC1 257305670 SQZGPGLQHGGCKU-UHFFFAOYSA-N 405.586 4.722 30 40 HJEB O=C(Oc1ccccc1/C=N/Nc1ccc([N+](=O)[O-])cn1)c1cccc2ccccc12 408890311 RFDBIPSFYLAZTE-AFUMVMLFSA-N 412.405 4.808 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccc(OC)cc1 2447092 QNJCRVCHXAYAMA-UHFFFAOYSA-N 422.554 4.994 30 40 HJEB CCCCCCN1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N 3171583 IHKIOIGYYPIIMH-UHFFFAOYSA-N 420.376 4.665 30 40 HJEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nc(-c2ccccc2)cs1 3433668 RQKRXKKFKRYMTH-UHFFFAOYSA-N 401.538 4.794 30 40 HJEB CCCCCOc1ccc(/C=N/n2cnc3c([nH]c4cccc(Cl)c43)c2=O)cc1 5478137 WTBRTPDTSROLPZ-DHRITJCHSA-N 408.889 4.982 30 40 HJEB CCOc1ccc(-n2c(SCc3cccc(C#N)c3)nc3ccccc3c2=O)cc1 8230363 WHCVBUODACNKEU-UHFFFAOYSA-N 413.502 4.948 30 40 HJEB C=CCn1c(C)nnc1Sc1nc(CN2CCCCC2)nc2sc(C)c(C)c12 13012015 CJQMGJGTOYCNRW-UHFFFAOYSA-N 414.604 4.531 30 40 HJEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4ccccc4Cl)nn32)cc1 32816953 WSZQDMOVEHBUCI-FQEVSTJZSA-N 406.873 4.629 30 40 HJEB CCOc1cc(/C=N\OCC(=O)Nc2ccccc2)ccc1OCc1ccc(F)cc1 33615343 BJYUCDACFSUCLP-YSMPRRRNSA-N 422.456 4.793 30 40 HJEB O=C(O)CCCCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O 59105102 INOQSIYQNSSVBB-UHFFFAOYSA-N 411.539 4.920 30 40 HJEB N#Cc1cccc(Cn2cccc2-c2nc(-c3ccc(Br)cc3)no2)c1 90610237 MZMJOYDWQJXYGL-UHFFFAOYSA-N 405.255 4.888 30 40 HJEB C=CCn1c(SCc2nc3cc(Cl)ccc3[nH]2)nnc1-c1ccc(OC)cc1 97165094 XUCVNFTUNQWXHK-UHFFFAOYSA-N 411.918 4.962 30 40 HJEB Cc1ccc(-c2cc(C(F)F)nc(N/N=C/c3ccn(CC(F)(F)F)n3)n2)cc1C 252493444 NCESPCBMWATNML-YCPBAFNGSA-N 424.377 4.903 30 40 HJEB C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OCC 408814094 PYBBAFYHYKXFAY-AQTBWJFISA-N 413.882 4.992 30 40 HJEB N#Cc1c(NC(=O)CSc2nc3cc(Cl)ccc3[nH]2)sc2c1CCCC2 5483243 MDRYVWLDJFRPAW-UHFFFAOYSA-N 402.932 4.759 30 40 HJEB C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCc1ccc(Cl)cc1 6204306 MWBSSAYIDZXFGZ-UHFFFAOYSA-N 412.946 4.648 30 40 HJEB N#Cc1cccc(O[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)c1 7441531 ITSPYAWHSBVARV-HXUWFJFHSA-N 407.813 4.879 30 40 HJEB N#CCSc1ccccc1NC(=O)COC(=O)/C=C/c1cccc(Cl)c1Cl 9414681 MVFWKEDMIRZLNR-CMDGGOBGSA-N 421.305 4.804 30 40 HJEB Cc1coc2c1c(C)cc1o/c(=N/N=C/c3ccc4c(c3)OCO4)c3c(c12)CCC3 13629312 VTPSUEODENUFPH-VYELXLDRSA-N 400.434 4.948 30 40 HJEB O=C1Nc2ccc(F)cc2/C1=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 15015391 QCWYHWFOGKQAHG-AAYSBBCGSA-N 415.449 4.957 30 40 HJEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCC(C)C)c(OC)c3)C2=O)s1 33702451 KRCLJALYMVJTRJ-TXCNGVLFSA-N 417.556 4.562 30 40 HJEB C=CCOc1ccc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1 39748190 DHZRQTOZMAWWID-UHFFFAOYSA-N 402.897 4.895 30 40 HJEB CCSC1(SCC)N=C(N)[C@]2(C#N)[C@@H](c3ccc(Cl)cc3Cl)[C@@]12C#N 103021034 OVSGKQRQAHUQGO-VNQPRFMTSA-N 411.383 4.641 30 40 HJEB CC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@H]3C[C@H](OC(C)=O)CC[C@@]32C)[C@@H]2CC=C(C(C)=O)[C@@]12C 257350023 UCOLWRRHMWHIQI-HIRJUTGESA-N 416.558 4.628 30 40 HJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)OC(C)C)cc3)S2)cc1C 409187227 NSQMNBGCHRQTOT-NDENLUEZSA-N 424.522 4.525 30 40 HJEB CCOc1cc(/C=N\OCC(=O)Nc2ccccc2)ccc1OCc1ccccc1F 409376456 YGCYPAVJIJALNZ-YSMPRRRNSA-N 422.456 4.793 30 40 HJEB CCN(CC)C(=O)CSc1nc(Cc2ccccc2)cc(C(F)(F)F)c1C#N 664844 AIRJFAIRHDCDET-UHFFFAOYSA-N 407.461 4.523 30 40 HJEB O=C(/C=C/c1ccco1)C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21 8874912 PHIDDHVJHGYWME-BTUVCSFDSA-N 423.468 4.840 30 40 HJEB COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3onc(C)c32)cc1 9576035 IKUVEDXQMAEFRC-AVRDEDQJSA-N 414.461 4.728 30 40 HJEB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)C[N+](C)(C)CCOC(=O)c1ccc(Cl)cc1 33374177 ITJBREVQWVHROI-YYWHXJBOSA-N 424.989 4.577 30 40 HJEB O=C1/C(=N\Nc2ccc(Cl)cc2)c2ccccc2N1CCCOc1ccccc1 46085185 JTFYQTYMTGGKFT-ROMGYVFFSA-N 405.885 4.972 30 40 HJEB CC(=O)N[C@@H](CC(=O)Nc1ccccc1SCCC#N)c1ccc(Cl)cc1 95953478 GVXYFEDDSOCOCQ-SFHVURJKSA-N 401.919 4.552 30 40 HJEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](C(C#N)C#N)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 118920558 QKUGQBYOVUWJNH-CKUCTFGRSA-N 422.569 4.976 30 40 HJEB COc1cc([C@H]2N=C(SC)N(C)C(C)=C2C(C)=O)ccc1OCc1ccccc1 408732754 YIOQQQCOUKNTBG-JOCHJYFZSA-N 410.539 4.843 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CSc1ccc2ccccc2c1 3237674 PXNOAJLJEBGFBC-UHFFFAOYSA-N 410.882 4.639 30 40 HJEB N#Cc1ccc(CSc2nnc(NC(=O)Cc3ccc(Cl)cc3)s2)cc1 3412467 CPRGYGCCXDGNOA-UHFFFAOYSA-N 400.916 4.537 30 40 HJEB CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(C#N)cc3)sc2c1 4273177 ZLECFWMVFLAXRM-UHFFFAOYSA-N 414.490 4.809 30 40 HJEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccccc1 9447996 ASSQFEYCRYXLCI-LBPRGKRZSA-N 418.444 4.668 30 40 HJEB COc1ccc(-c2nnc(S)n2/N=C\C(Br)=C\c2ccccc2)cc1 9763107 VRQJFZGCABSVAO-FZDVSRPBSA-N 415.316 4.512 30 40 HJEB C/N=c1\scc(-c2ccc(Cl)c(Cl)c2)n1/N=C/c1ccc(NC(C)=O)cc1 12311393 WXVDHYZPYLFSEX-MXJOPYGZSA-N 419.337 4.895 30 40 HJEB C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\c1ccc(S(=O)(=O)O)cc1 12590088 BULWOPROMRZMFM-ZZEZOPTASA-N 406.916 4.535 30 40 HJEB Cc1ccc(C)c(NC(=O)CSc2nc(O)c(C#N)c(-c3ccc(Cl)cc3)n2)c1 15859807 PDSNCCSIRLUQHJ-UHFFFAOYSA-N 424.913 4.722 30 40 HJEB COc1ccc(/C=N/CCCCCC/N=C/c2ccc(OC)c(OC)c2)cc1OC 17991129 OUENWPHFDAFGST-RPCRKUJJSA-N 412.530 4.819 30 40 HJEB C=CCn1c(SCc2ccc(C(=O)N3CCCC3)cc2)nnc1-c1ccoc1C 25698375 WVDIOABQHVDFAR-UHFFFAOYSA-N 408.527 4.561 30 40 HJEB N#Cc1ccc(CSCC(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)cc1 40128496 BNKJSZASJCLOCN-GOSISDBHSA-N 423.563 4.613 30 40 HJEB CC[C@@H]1S/C(=N\N=C\c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O 51366862 AETFSMINIPKYHT-JCAVJTNVSA-N 401.919 4.593 30 40 HJEB C=CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2ccc(C(C)C)cc2)=N1 57401762 ZCNVOVWGMNQBRS-UHFFFAOYSA-N 422.554 4.732 30 40 HJEB COc1ccc(C(=O)Oc2ccc(/C=N/c3ccccc3OC)cc2[N+](=O)[O-])cc1 1424893 QIAIMLJAXPLNSO-OEAKJJBVSA-N 406.394 4.582 30 40 HJEB Cc1ccccc1NC(=O)c1ccc(N/N=C/c2ccc(N(C)C)cc2)c([N+](=O)[O-])c1 4457630 XJCVGAWPNUKFJZ-BUVRLJJBSA-N 417.469 4.668 30 40 HJEB CCOC(=O)/C(C(=O)c1ccccc1)=C(\OC(=O)c1ccccc1)c1ccccc1 4962817 SWZRWIKPIWXZQZ-LNVKXUELSA-N 400.430 4.701 30 40 HJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/C=C/c1ccccc1 6889612 IAKQGRZGIHBOTE-UGHYECMRSA-N 404.469 4.578 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)C)cc2)no1 8996815 CTGFAOQASIQQAQ-LJQANCHMSA-N 408.479 4.951 30 40 HJEB CCc1ccc(NC(=O)COc2ccc3c(c2)O/C(=C\c2cccs2)C3=O)cc1 9341952 UVHFZDXMMVRAMM-BKUYFWCQSA-N 405.475 4.944 30 40 HJEB C=CCOc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1 14034754 LQRVPMKZIIEPKH-GOSISDBHSA-N 400.478 4.995 30 40 HJEB C=CCOc1ccc(C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCCCC2)cc1 27662267 FRADRDDEAUMUMM-DEOSSOPVSA-N 408.542 4.607 30 40 HJEB CCOc1ccc2cc(C#N)c(SCC(=O)Nc3cc(C)ccc3OC)nc2c1 35311875 CDVZRCWPLFGYME-UHFFFAOYSA-N 407.495 4.553 30 40 HJEB N#Cc1ccc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1ccc2c(c1)OCO2 82086908 MEVCVACGMJTETI-UHFFFAOYSA-N 423.881 4.733 30 40 HJEB Cc1cccc(C)c1NC(=O)C[C@@H]1S/C(=N/c2ccc(F)c(Cl)c2)N(C)C1=O 101650409 VVVKMTRUDMJRNW-AEKNLGIRSA-N 419.909 4.686 30 40 HJEB N#CC1(C#N)C[C@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@H](C(=O)c2ccccc2)C1 239309713 HTWAUSQLONLFDW-LNWKWYTESA-N 418.496 5.596 30 40 HJEB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccccc3C#N)c3ccccc3n2)cc1 3385366 LCOUPKSFPLZXKQ-UHFFFAOYSA-N 421.456 4.877 30 40 HJEB C(=N/Nc1nc2ccccc2s1)\c1sc(N2CCOCC2)nc1-c1ccccc1 9511176 YAOUOCPFEDODPZ-HYARGMPZSA-N 421.551 4.702 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccs4)nc3c1[C@H]2c1ccco1 13575680 HEYJYRUWRCXZCB-KRWDZBQOSA-N 418.478 4.613 30 40 HJEB CCCCCCCCCCCCCCNC(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C 36338603 BMZYTDRMCBZVNH-FQEVSTJZSA-O 400.628 4.536 30 40 HJEB Cc1csc([C@H](C#N)C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)n1 40150548 BJHTYGGOHOYWSL-KXPUMZMLSA-N 400.866 4.628 30 40 HJEB Cc1cc(/C=N/NS(=O)(=O)c2ccccc2)c(C)n1-c1ccc(Cl)c(Cl)c1 408879088 FHMPRZAYXTVNBG-WSDLNYQXSA-N 422.337 4.713 30 40 HJEB CCCCCCCOC(=O)c1c(N)n(-c2cccc(O)c2)c2nc3ccccc3nc12 1790587 TVRAXAWOYHYBHA-UHFFFAOYSA-N 418.497 4.989 30 40 HJEB C=CCSc1nnc2c(n1)O[C@H](c1sccc1C)N(C(C)=O)c1ccccc1-2 2113910 LMSTWMVSYQZMFT-LJQANCHMSA-N 410.524 4.631 30 40 HJEB Cc1cc(C(=O)O)ccc1/N=C/c1cc(Br)cc(Br)c1O 3042650 GZWPNSFDKYVCPI-CNHKJKLMSA-N 413.065 4.674 30 40 HJEB C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccccc1OC 3455313 SXQUHKTYYQSTPY-UHFFFAOYSA-N 418.522 4.904 30 40 HJEB COCCN1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)S/C1=N\c1ccccc1 5660825 LZDFOKFIHPTOHV-CYOLXVTKSA-N 406.429 4.956 30 40 HJEB O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(OC(=O)c2ccc(F)cc2)cc1 15011699 LOEYICRUMUFTFA-XSFVSMFZSA-N 418.449 4.937 30 40 HJEB CCOc1ccccc1/C=C1\S/C(=N\c2ccc(Br)cc2)NC1=O 15015607 FMZOJNYAEFSVSR-WJDWOHSUSA-N 403.301 4.739 30 40 HJEB C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(C)c3)c(OC)c2)SC1=S 26607848 LZGZKPULZGSYMG-MOSHPQCFSA-N 411.548 4.970 30 40 HJEB C=CCOc1ccc(/C=C2/SC(=S)N(c3ccc(OC)cc3OC)C2=O)cc1 35040854 RSCURZNRIRBIJS-XDHOZWIPSA-N 413.520 4.674 30 40 HJEB CCN1C(=O)/C(=C/c2cc(Cl)c(O)c(OC)c2)S/C1=N/c1ccc(OC)cc1 97466959 PYEJOGOZDWRRER-XAEZOWLJSA-N 418.902 4.687 30 40 HJEB C/C(=N/O)[C@H](CN1CCCCC1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 104295954 FKYUHONBQGFIIV-MCHIJSSNSA-N 420.509 4.583 30 40 HJEB C=CCN(c1ccc(C(=O)N[C@H](C)c2ccccc2)cc1)S(=O)(=O)c1ccccc1 224371456 KUKAREWXAXSESA-LJQANCHMSA-N 420.534 4.559 30 40 HJEB COc1ccc(N=C2NC(=O)/C(=C\c3c(OC)ccc4ccc(OC)cc34)S2)cc1 408963294 BIGWTTZCZUXUPA-FYJGNVAPSA-N 420.490 4.757 30 40 HJEB COc1cccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)c1 4575905 VJNJIAMGYAEXPO-NRFANRHFSA-N 418.522 4.601 30 40 HJEB C=CCOc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br 4712238 PSPZWXBIMPZAHX-PXLXIMEGSA-N 401.304 4.601 30 40 HJEB COc1ccc(/C(C)=N/Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1OC 4746636 LGLYQYKMYJGMMH-YDZHTSKRSA-N 413.499 4.681 30 40 HJEB COc1ccc2c(c1)CCc1c(C(=O)Nc3sc4c(c3C#N)CCCC4)noc1-2 4881383 HKGATSWIZQDZLZ-UHFFFAOYSA-N 405.479 4.513 30 40 HJEB CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C)o1)C1=C(CC(C)(C)CC1=O)N2 5868815 CAOGWGVBWRVMRQ-KRWDZBQOSA-N 413.543 4.764 30 40 HJEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1 6554075 INTQLKWHQKVLJH-LJQANCHMSA-N 411.816 4.851 30 40 HJEB COc1cccc(COc2ccc3c(c2)O/C(=C\c2ccc4c(c2)OCO4)C3=O)c1 9481788 YNCGMBWYLBVJQU-KSEXSDGBSA-N 402.402 4.619 30 40 HJEB COc1ccc(CN/N=C/c2cn(Cc3ccccc3C#N)c3ccccc23)cc1OC 20196050 AATZDFGEWDNLQM-MUFRIFMGSA-N 424.504 4.702 30 40 HJEB O=[N+]([O-])c1cccc(-c2csc(N/N=C\c3ccccc3Br)n2)c1 31854346 FBTXXRSDGHVSAN-NVMNQCDNSA-N 403.261 4.927 30 40 HJEB CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 36025401 UGTGGLOTLSAFLH-FYVXYBBASA-N 414.542 4.549 30 40 HJEB biogenic N#CC1(C#N)[C@H]2CCCCCCCCCC[C@@]23OC(=N)[C@@]1(C#N)[C@@H](c1ccncc1)O3 102994984 YYQWGEUXAVURMY-FAYOUJPWSA-N 417.513 4.931 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC)c(OCC)c3)S2)cc1 408949323 AZRDCLZQFUTDEK-XSFVSMFZSA-N 412.511 4.774 30 40 HJEB O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(Br)cc2)c1O 714698 QBUCPFCOEZONJE-FRKPEAEDSA-N 400.026 4.576 30 40 HJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1 876788 HDTKXVILWGVWHG-QFIPXVFZSA-N 422.912 4.955 30 40 HJEB COc1ccc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)cc1Br 939898 AOCIASYNVHKIHD-VQHVLOKHSA-N 417.328 4.922 30 40 HJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(CC)cc2)S/C1=N\c1ccc(C)cc1 996752 BMCFWCPPKLJOBN-ZPKJPUMHSA-N 407.539 4.704 30 40 HJEB N#Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2cccs2)N3)cc1 999019 FITXCLRWDSMQLY-CJNGLKHVSA-N 417.416 4.729 30 40 HJEB Cc1ccc(/N=C2\N=C(SCC(N)=O)N(c3ccccc3)C23CCCCC3)cc1 4607976 IYSRJRUDGKSJRH-DAFNUICNSA-N 406.555 4.823 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4C)ccc3C2=O)cc1OC 12662742 QUXCBHQRUHGFNO-QRVIBDJDSA-N 416.429 4.848 30 40 HJEB biogenic Cc1ccc(Cn2nc(C)c(/C=C/C(=O)c3ccc(OCC(=O)O)cc3)c2Cl)cc1 13351256 NPYSBOQMCOWWJR-VAWYXSNFSA-N 424.884 4.561 30 40 HJEB CCN(CC)c1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)cc1 18197981 KYNCKWIKSHWOGY-AOMKIAJQSA-N 419.554 4.602 30 40 HJEB CC(=O)c1cc(C#N)c(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)nc1C 25252308 MPPKOVZWBYPBMY-UHFFFAOYSA-N 421.497 4.986 30 40 HJEB COc1cc(/C=N\OCC(=O)Nc2ccc(C)c(C)c2)ccc1OCc1ccccc1 33612936 FTECHNPJMAVQEN-YSMPRRRNSA-N 418.493 4.880 30 40 HJEB CCCCC(=O)Nc1cccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c1 38179875 DYZXGBGRKPNBHI-RGVLZGJSSA-N 420.263 4.942 30 40 HJEB Cc1noc2c1[C@@H](c1cc(Br)ccc1O)C1=C(CC(C)(C)CC1=O)N2 72332305 PYMBZWYRVOSICT-MRXNPFEDSA-N 403.276 4.652 30 40 HJEB Cc1noc(C)c1CSCC(=O)N1C[C@@H](C)S/C1=N\c1ccc(Cl)cc1 103028818 SQMKCKSDMZAUMD-VUPAOWBZSA-N 409.964 4.830 30 40 HJEB C=CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(SC)cc1 224985634 YNPRYYBFBAYXAM-UHFFFAOYSA-N 412.374 4.861 30 40 HJEB N#Cc1cc(N)c(Oc2ccc3c(c2)OCO3)n1Cc1ccc(Cl)cc1Cl 225886482 IIZWAABXNQLCLI-UHFFFAOYSA-N 402.237 4.818 30 40 HJEB Cc1ccc2cc(C#N)c(SCC(=O)Nc3ccc(Br)cc3)nc2c1 899110 XXRGSTNPVUNKIY-UHFFFAOYSA-N 412.312 4.908 30 40 HJEB CC/N=C1/S[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1C1CCCC1 986987 PLLRFTASBQEXOQ-GALDBLJUSA-N 414.358 4.585 30 40 HJEB C[C@H]1CCc2c(sc(NC(=O)COc3ccc(Br)cc3)c2C#N)C1 1959786 ZRRJHLAQRDKRNU-NSHDSACASA-N 405.317 4.525 30 40 HJEB CCCC/N=C1/S[C@H](CC(=O)Nc2ccc(OCCC)cc2)C(=O)N1CCCC 4699880 CNHAGCZLXQXIGC-VCGVYRDQSA-N 419.591 4.704 30 40 HJEB CCCC[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)C1=O 4955216 HYDCBBQJRLGGNY-YGHXBTADSA-N 410.499 4.619 30 40 HJEB C=CCc1ccc(OCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c(OC)c1 8103575 HOASMQSHGMRRMR-SFHVURJKSA-N 422.550 4.818 30 40 HJEB CCCCCCCCSc1nc(O)c([C@@H]2NCCc3ccccc32)c(=O)n1CC 97952455 WJXMCCJTYPXIIB-HXUWFJFHSA-N 415.603 4.657 30 40 HJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(F)cc2)sc1C 102860701 DEZVYFGFIPKGLC-GHNGSUTGSA-N 408.454 4.525 30 40 HJEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O 408527411 DMCBROSEUMUVLC-MOSHPQCFSA-N 422.506 4.543 30 40 HJEB CCCCOc1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1OC 408867853 KIUUJJRJPZGSAX-UYRXBGFRSA-N 400.475 4.905 30 40 HJEB C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C=O)[C@H]1CC[C@@H]2OC(=O)c1ccccc1 575625282 FIWQIMWULLZMPF-SDLUQVTBSA-N 406.522 4.923 30 40 HJEB N#Cc1ccc(Nc2nc([C@H]3CCCCN3Cc3cccc4[nH]ccc34)cs2)cn1 585294316 PLFQVIOPWZREFM-JOCHJYFZSA-N 414.538 5.362 30 40 HJEB N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(C(F)(F)F)cc3)s2)cc1 3418024 SOKXHLWAHPWXEV-UHFFFAOYSA-N 420.441 4.973 30 40 HJEB Cc1ccc(S(=O)(=O)N/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1 72370079 MGLOKVJQWDSLIY-OEAKJJBVSA-N 402.560 4.608 30 40 HJEB CCCCCCCCOC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12 97998511 GPAKIMHQBIUSQI-UHFFFAOYSA-N 412.534 4.721 30 40 HJEB COc1ccc(/C(O)=C/C=N/c2ccc([N+](=O)[O-])cc2Br)c(OC)c1 102495080 CZPSRWFQACQXAU-CFTGRKOKSA-N 407.220 4.676 30 40 HJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 102719455 CBIUUGBEFJWRIO-IBOXJLQUSA-N 419.220 4.509 30 40 HJEB CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccccc2)NC1=O 408530130 KUEQOOZNKAALCP-WJDWOHSUSA-N 403.301 4.739 30 40 HJEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OC)c1OCc1ccccc1F 408820825 ZFUMJDQCLJAFII-UNOMPAQXSA-N 413.470 4.808 30 40 HJEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(Br)cc2)S1 408872105 KMQQFNVDWXVHHZ-YBEGLDIGSA-N 403.301 4.658 30 40 HJEB COC(=O)c1cccc(/N=C/c2cc(C)n(-c3ccc(C(=O)O)cc3C)c2C)c1C 408908857 DOMRMKWGFUVFNR-DHRITJCHSA-N 404.466 4.946 30 40 HJEB CCc1ccccc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C 408967240 PKRSAGSWQCHVHD-LPYMAVHISA-N 407.430 4.919 30 40 HJEB C=CCc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(OCC)c1OCC 409038073 UOZAHROFXYPBBN-MRUKODCESA-N 416.337 4.926 30 40 HJEB Cc1c(F)cccc1NC(=O)CSc1nc(-c2ccc3c(c2)OCO3)ccc1C#N 662241 VNQVTZXIPYITAT-UHFFFAOYSA-N 421.453 4.527 30 40 HJEB CCc1cc2c(s1)N1Cc3ccccc3C(C(=O)c3ccc(C)cc3)=C1NC2=O 829167 UWTZCCZQRFCONM-UHFFFAOYSA-N 400.503 4.934 30 40 HJEB COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccccc3)nn21 4575897 IBKWYWUZLLFSGS-OAQYLSRUSA-N 418.522 4.601 30 40 HJEB COc1cc(OC)c([C@@H]2CC(=O)N(c3ccc(C)cc3)C3=C2C(=O)CCC3)cc1OC 4944920 HXTPZMGOQFGZRR-SFHVURJKSA-N 421.493 4.548 30 40 HJEB CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(C(C)C)cc1 5862707 DVKYETOFKMNDRP-KRWDZBQOSA-N 409.555 4.816 30 40 HJEB C=CCn1c(SCC(=O)NCC2CCCCC2)nnc1-c1ccc(Cl)cc1 6071717 UWSAMELLYAFWBQ-UHFFFAOYSA-N 404.967 4.573 30 40 HJEB C=CCn1c(S[C@@H](C)C(=O)c2c[nH]c3ccccc23)nnc1-c1ccccc1OC 6076706 BJJPQPWWYWATRQ-HNNXBMFYSA-N 418.522 4.985 30 40 HJEB CCCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2ccc(C(F)(F)F)cc21 24167465 AHYPWCJURMDYNW-GOSISDBHSA-N 412.481 4.612 30 40 HJEB CC(=O)C1=C(O)OC(C)=C[C@]12Nc1cc(-c3ccccc3)cc(Br)c1O2 100489684 VACYDTKXEMBKNM-HXUWFJFHSA-N 414.255 4.909 30 40 HJEB CC(=O)Oc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 408855107 DLEYYDXRZWSJQN-MXAYSNPKSA-N 422.506 4.826 30 40 HJEB Cc1cc(C)nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)n1 1408430 WVYIGEFHNPIVEK-CQSZACIVSA-N 414.600 4.908 30 40 HJEB COc1cc2c(cc1OC)/C(=C/C(=O)c1csc(-c3ccc(C)cc3)n1)NCC2 5450861 NLADHLYHFVKMTG-PDGQHHTCSA-N 406.507 4.505 30 40 HJEB CCCCOc1ccccc1/C=N/NC1=NC(=O)[C@H](Cc2ccc(C)c(C)c2)S1 6397814 VGWVJAIUZPSTIV-SGSZHJQISA-N 409.555 4.647 30 40 HJEB CCc1ccc2c(c1)/C(=N/Nc1ncnc3scc(-c4ccc(F)cc4)c13)C(=O)N2 19332547 WBQVZEKQCKBHLP-UHFFFAOYSA-N 417.469 4.828 30 40 HJEB C=CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl 19594697 VOSOPYMHXCNAQZ-HXUWFJFHSA-N 421.880 4.646 30 40 HJEB C/C(=N\N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1 19626178 VBRMXZXPZNWJMH-LHLOQNFPSA-N 414.509 4.726 30 40 HJEB Cc1nn(CC(C)C)c(C)c1CCC(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1 29096523 KXHYRKYRYKJDBV-UHFFFAOYSA-N 421.570 4.646 30 40 HJEB COc1ccc(/C=[N+](\[O-])c2ccc(-c3nc(-c4ccccc4)no3)cc2)c(OC)c1 80343915 NYPRMMGAXFRIGI-YSMPRRRNSA-N 401.422 4.682 30 40 HJEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)/C=C/CO)[C@@]4(C)CC[C@@H]32)C1 118923856 SZYRMSDOAIWBAI-NEKFXAMZSA-N 400.559 4.615 30 40 HJEB CCOc1cc(/C=N/n2c(S)nnc2CC)ccc1OCc1ccccc1Cl 408873540 VRXDYXKHYJUPLU-WSDLNYQXSA-N 416.934 4.643 30 40 HJEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(O)cc1)c1cc2ccccc2o1 702986 IIUBZEVSUFAZTE-OAQYLSRUSA-N 415.401 4.510 30 40 HJEB CC[C@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccccc2)C1=O 4910982 IYSWZQWBFPRQDG-AANLGRHESA-N 416.344 4.693 30 40 HJEB CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C)s1)C1=C(CCCC1=O)N2 6856717 QVFDFNPLCAUPDJ-INIZCTEOSA-N 401.557 4.597 30 40 HJEB Cc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2C)cc1C 17084400 JNTHBJIJUNQHMR-HLGQQVFSSA-N 401.919 4.547 30 40 HJEB N#Cc1ccccc1NC(=O)CSc1nccn2nc(-c3ccc(Cl)cc3)cc12 17170743 XOEHVEBERBPFGK-UHFFFAOYSA-N 419.897 4.652 30 40 HJEB C/C(=N\N=C1/NC(=O)[C@H](Cc2cc(Cl)ccc2Cl)S1)c1ccc(C)cc1 18209299 XPQNUGHQFVADDG-FZJZADEZSA-N 406.338 4.856 30 40 HJEB CCN1CCN([C@H](c2cccs2)[C@@H](C)/N=C(\S)Nc2cccc(C)c2C)CC1 22941975 OCGCHENCXSGMAE-NQIIRXRSSA-N 416.660 4.830 30 40 HJEB CC[C@H](NCC(=O)Nc1sc2c(c1C#N)CCC2)c1ccc(Br)cc1 58173714 DHGUJPOHCCSFTA-INIZCTEOSA-N 418.360 4.550 30 40 HJEB CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(C)CC1 97953934 JFWWJBRSBPGHSC-LJQANCHMSA-N 408.546 4.987 30 40 HJEB Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(c1nc3ccccc3s1)[C@H]1CCCN21 102229384 HXAIOWRZSWFKSA-QPPBQGQZSA-N 411.534 4.777 30 40 HJEB CC(=O)[C@H]1[C@H](c2ccc(Cl)c(Cl)c2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12 711376 AKYFQVUHKRLVQW-HKBOAZHASA-N 408.288 4.984 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1)C2=O)c1ccc2c(c1)OCO2 9419062 IUZMCFDXELBBKL-NKVSQWTQSA-N 420.804 4.904 30 40 HJEB CCc1ccc(C(=O)/C(=C(/S)Nc2cc(C)cc(C)c2)[n+]2cccc(CO)c2)cc1 12648820 WAXMSGPULJISHC-UHFFFAOYSA-O 419.570 4.697 30 40 HJEB CC(=O)CSc1nc2c(c(-c3ccc4c(c3)OCO4)c1C#N)Cc1ccccc1-2 16138993 GHTPCANXSASTOP-UHFFFAOYSA-N 400.459 4.601 30 40 HJEB CC(=O)N[C@@H](CC(=O)N1CCS/C1=N\c1cccc(Cl)c1C)c1cccs1 21299868 NVIGMQORJARJBH-VFOOBRQFSA-N 421.975 4.540 30 40 HJEB CCc1cccc(N2C=C(C(=O)c3ccc(OC)cc3)S(=O)(=O)c3ccccc32)c1 32984183 HWXNLEPUZUPHPF-UHFFFAOYSA-N 419.502 4.907 30 40 HJEB CC#CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCc1cccs1)C2 49171743 GCNGHCWRNQCZEL-VXKWHMMOSA-N 419.594 4.644 30 40 HJEB biogenic,in-vitro O=C1C[C@@H](S/C(=N\c2ccccc2)Nc2ccccc2)C(=O)N1c1ccc(F)cc1 96803777 MUXSULRFKZRKTD-HXUWFJFHSA-N 419.481 4.991 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccs2)cc1 102930332 VKQKHPYXVUTIMG-HVESIFNPSA-N 410.520 4.756 30 40 HJEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1OCc1ccccc1 408750548 OQRMNRPAEBZCTA-QFEZKATASA-N 418.453 4.752 30 40 HJEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)o1 409036539 RPFQLRZQPKKGKF-HCGXMYGOSA-N 413.249 4.877 30 40 HJEB C#CCOc1ccc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385028 PEODNYJUYBNYTQ-WGOQTCKBSA-N 413.864 4.611 30 40 HJEB CCOc1ccc2nc(SCC(=O)Nc3cc(C)ccc3OC)c(C#N)cc2c1 1354841 CWHYKJILHMNKLQ-UHFFFAOYSA-N 407.495 4.553 30 40 HJEB C=CCn1c(/N=C(\O)c2ccc(Br)o2)c(C(=O)OCC)sc1=S 3196874 SPDNQZLTBBTUCV-UHFFFAOYSA-N 417.306 4.634 30 40 HJEB CCCCN(CCCC)/C(=N\S(=O)(=O)Nc1ccccc1)Nc1ccccc1 4656780 NNNDWGYTINUVNW-UHFFFAOYSA-N 402.564 4.714 30 40 HJEB C=CCn1c(SCC(=O)c2cc(C)n(CCC)c2C)nnc1-c1ccccc1OC 6076900 SUHAGWFNZNDQJZ-UHFFFAOYSA-N 424.570 4.943 30 40 HJEB CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc2c(c1)OCO2 6187051 BTMDODRPABOATF-JOCHJYFZSA-N 421.493 4.882 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nnc1C1CCCCC1 6514304 DRWDCUIESYFYEV-UHFFFAOYSA-N 415.950 4.768 30 40 HJEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3nc4ccccc4n3C)c2C)cc1 7343445 FLFHNBXQHDOBGR-MFKUBSTISA-N 415.497 4.604 30 40 HJEB N#Cc1ccc(OCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)c(Cl)c1 7858021 HGZYLWVBRINRPP-HXUWFJFHSA-N 400.862 4.697 30 40 HJEB Cc1ccc(-c2nc(SCc3ccc(Br)cc3)[nH]c(=O)c2C#N)cc1 9846884 DGOPPGAAOXWPHD-UHFFFAOYSA-N 412.312 4.672 30 40 HJEB Cc1c(C#N)c(NC(=O)CSc2ccc3ccccc3n2)n(Cc2ccco2)c1C 9882721 PNEPJAQOYSNKES-UHFFFAOYSA-N 416.506 4.897 30 40 HJEB CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])o1 18244459 PZFJOPRKFLVRJL-NRFANRHFSA-N 409.442 4.741 30 40 HJEB CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1 19901240 ZUSRHCDDRLAIOA-NRFANRHFSA-N 412.961 4.957 30 40 HJEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(-c4ccccc4Cl)nn32)cc1 32816951 WSZQDMOVEHBUCI-HXUWFJFHSA-N 406.873 4.629 30 40 HJEB CCc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)cc1 38653249 RKJKXHZMKXKBQT-UHFFFAOYSA-N 402.473 4.663 30 40 HJEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)c1 408595408 WPVRTFQGXKAWJE-KEBDBYFISA-N 401.762 4.967 30 40 HJEB COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C(C)=O)C3=C2C(=O)CC(C)(C)C3)cc1 3173904 LAZROLFUAIBIBT-UHFFFAOYSA-N 421.537 4.927 30 40 HJEB Cc1nc(SCC(=O)Nc2sc(C)c(C)c2C#N)c2c3c(sc2n1)CCC3 3267079 NPGDAPUFVRIWSJ-UHFFFAOYSA-N 414.581 4.769 30 40 HJEB CN(C)c1ccc(-c2nc3cc(/N=C/c4cccc([N+](=O)[O-])c4O)ccc3o2)cc1 5328746 ASKBCFFSTUSEKH-YDZHTSKRSA-N 402.410 4.925 30 40 HJEB CN(C)[C@@H](CNC(=O)/C=C/c1cn(CCC#N)c2ccccc12)c1ccccc1Cl 23080325 UPBSSVRCLPPHSP-OTOIZHKDSA-N 420.944 4.641 30 40 HJEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1ccc(CC)cc1 97104928 KAZWEUZOVIZPCS-QPPBQGQZSA-N 408.494 4.586 30 40 HJEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccco3)sc2c1 102803367 VQLAVEZRTRLSMZ-SELCWUDQSA-N 420.446 4.671 30 40 HJEB C=CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccccc2)NC1=O 408816051 KHEHBMFPBZAFQM-ATVHPVEESA-N 415.312 4.906 30 40 HJEB C#CCN1C(=O)S/C(=C/c2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)o2)C1=O 408918621 MUSOYYIJVPCPBK-GIDUJCDVSA-N 423.233 4.831 30 40 HJEB N#Cc1c(NC(=O)c2cc(-c3ccc(Br)cc3)on2)sc2c1CCC2 2465546 FJZLPWCXTNACLK-UHFFFAOYSA-N 414.284 4.778 30 40 HJEB Cc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccccc2F)C(=O)N1CC(C)C 3591545 QRSMFEHOSUBGJF-NWIBBQCFSA-N 413.518 4.750 30 40 HJEB Cc1c(/C=N/c2ccc(Cl)cc2[N+](=O)[O-])c(O)n2c(nc3ccccc32)c1C#N 4149348 LPCIFTQMQNOEDU-AUEPDCJTSA-N 405.801 4.685 30 40 HJEB C=CCOc1c(Br)cc(CNCCc2c[nH]c3ccccc23)cc1OC 4942912 JAGFCNFUXRDGCS-UHFFFAOYSA-N 415.331 4.836 30 40 HJEB Cc1ccc(N/C=C2\C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)c(C)c1 20558898 BZDZPEWBRBPIEC-HZHRSRAPSA-N 418.518 4.790 30 40 HJEB N#Cc1cnc2ccccc2c1N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1 38654353 CMTRNQTWMJECPO-UHFFFAOYSA-N 408.864 4.754 30 40 HJEB CCCCCCC[C@]1(C)NC(=O)N(CC(=O)Nc2c(C)cc(C)cc2Cl)C1=O 101661668 DZSOLZWCRDSEOP-NRFANRHFSA-N 407.942 4.566 30 40 HJEB CCCOc1c(Cl)cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc1OCC 108276433 WNRRXRRNGZXICW-QRVIBDJDSA-N 404.894 4.825 30 40 HJEB N#Cc1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c(F)c1 408624704 ZDCQTOXANLLIPJ-UHFFFAOYSA-N 402.248 4.836 30 40 HJEB N#CCOc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1Br 408817372 LLVWNOODMMOWLZ-WJDWOHSUSA-N 415.268 4.592 30 40 HJEB C=CCc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(OCC)c1O 409065276 HGVHEPPHUDUVLS-UHFFFAOYSA-N 407.510 4.563 30 40 HJEB CCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OCC)c2)C1=O 409250885 YVSRNSAHBMYINA-FYJGNVAPSA-N 422.506 4.982 30 40 HJEB CC(C)c1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)cc1 1355102 HPYBEZQLILMJKT-UHFFFAOYSA-N 419.506 4.732 30 40 HJEB O=C(/C=C/c1ccccc1)C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21 4555048 JGHDONALSLDAGE-MIFWMJNYSA-N 417.892 4.747 30 40 HJEB COC(=O)c1ccc(/C=C2/CC(C)C/C(=C/c3ccc(C(=O)OC)cc3)C2=O)cc1 6459617 LKHFKBBXLACNLG-HHQODBOJSA-N 404.462 4.726 30 40 HJEB N#Cc1ccc(OCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c(Cl)c1 7858025 HGZYLWVBRINRPP-FQEVSTJZSA-N 400.862 4.697 30 40 HJEB O/C(=N\c1ccc(N2CCCCC2)nc1)c1nccnc1-c1nc2ccccc2s1 12762001 YEBWXMNGEPVDIS-UHFFFAOYSA-N 416.510 4.775 30 40 HJEB O=C(/C=C\c1cccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1)c1ccccc1 15134708 VIYYIAKMLDYGJS-KTKRTIGZSA-N 417.377 4.651 30 40 HJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccco3)c2C#N)C1 17089664 OBSSXFNETNKSGC-BUUCAEBMSA-N 413.568 4.890 30 40 HJEB C=CCN(C(=O)C1CCN(Cc2coc(-c3ccccc3)n2)CC1)c1ccccc1 58225131 LGPHVNMFOKMMNA-UHFFFAOYSA-N 401.510 4.773 30 40 HJEB C=CCOc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OC 408532006 RXTGQCKHKPWXEA-PDGQHHTCSA-N 400.887 4.805 30 40 HJEB C=CCOc1ccc(C(=O)N(C)Cc2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1 408713948 DNCZETRAVQFTPZ-UHFFFAOYSA-N 405.498 4.871 30 40 HJEB COC(=O)c1ccc(/N=C\c2cc([N+](=O)[O-])ccc2Sc2nc(C)cc(C)n2)cc1 409119110 QPNNXHHHLZSTEL-UUYOSTAYSA-N 422.466 4.690 30 40 HJEB O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccccc4F)nc3c2)c(O)c([N+](=O)[O-])c1 2053128 GFSMATJFYBPXSO-LSHDLFTRSA-N 422.328 4.907 30 40 HJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1ccc(F)cc1 2352408 MSVGCIURGQCLED-UHFFFAOYSA-N 410.518 4.872 30 40 HJEB CCCC[C@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccccc2)C1=O 4955622 GMNZPMRJYSEVAV-JWIAKYGYSA-N 408.571 4.777 30 40 HJEB Cc1cc(C)nc(N/N=C/c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2Cl)n1 6672238 RYONHIZOXFTKOS-NUGSKGIGSA-N 408.815 4.706 30 40 HJEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1)c1cc2ccccc2o1 8739963 IHVLIVWYCNWQOM-SFHVURJKSA-N 402.431 4.672 30 40 HJEB Clc1cccc(Cl)c1CN/N=C/c1cccc(I)c1 9195776 VBPJBYSFMBSBAZ-QGMBQPNBSA-N 405.066 4.722 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(C(C)C)cc2)no1 13003391 PHYWMWKBDXDSIK-HXUWFJFHSA-N 406.438 4.791 30 40 HJEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cc(C)ccc3C)N(C)C1=O)S2 13475668 FVVNAYVHUJJSLL-QHQVFXOCSA-N 411.552 4.916 30 40 HJEB Cc1cccc(NC(=S)NCCNc2nc3c(C)c(C)ccc3cc2C#N)c1C 35291972 SRFSRVRBZJPOAC-UHFFFAOYSA-N 403.555 4.739 30 40 HJEB N#Cc1ccc(CSc2nnc(NC(=O)CCc3ccc(Cl)s3)s2)cc1 40140475 MSVNROPKVLSJCN-UHFFFAOYSA-N 420.972 4.988 30 40 HJEB Cc1c(/C=N\c2ccc(Cl)c([N+](=O)[O-])c2)c(O)n2c(nc3ccccc32)c1C#N 100165962 CHEMNDREINYRLJ-RMORIDSASA-N 405.801 4.685 30 40 HJEB O=C1C(=O)N(Cc2ccco2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc(Cl)cc1 102606879 KOFPEQHBFGFIHS-LFVOPCPISA-N 411.816 4.694 30 40 HJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(F)cc2)sc1C 102860697 DEZVYFGFIPKGLC-SELCWUDQSA-N 408.454 4.525 30 40 HJEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1 408727579 FNUQOQWRRCMFKL-ZGWXSUTOSA-N 415.276 4.785 30 40 HJEB CCOc1cc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)ccc1OCC#N 409347329 PHMCALHYFDXWGT-UYRXBGFRSA-N 410.520 4.702 30 40 HJEB COc1ccc(/C=C2/Oc3c(ccc4c3[C@@H](CC(C)C)CC(=O)O4)C2=O)c(OC)c1 1081803293 YMVYRZZIGARMQJ-VYXQJKENSA-N 408.450 4.759 30 40 HJEB COc1ccc(NC(=O)CSc2nc3c(c(-c4ccccc4)c2C#N)CCC3)cc1 968926 KIEWSKKBWFBWBW-UHFFFAOYSA-N 415.518 4.848 30 40 HJEB N#Cc1c(SCC(=O)NCc2ccccc2)nc2c(c1C(F)(F)F)CCCCC2 971485 LWPNHNQLHKMURV-UHFFFAOYSA-N 419.472 4.649 30 40 HJEB CN1C(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(Cl)cc1 2224794 APIBJKHPAFFUES-YUCJCZDXSA-N 408.310 4.584 30 40 HJEB COc1cc(/C=N/c2ccc(OC(F)(F)F)cc2)ccc1OC(=O)c1cccnc1 3233296 JCIRQBXMRFAEGZ-RPPGKUMJSA-N 416.355 4.959 30 40 HJEB O=c1c2c3c(sc2nc(N/N=C/c2ccc(F)cc2)n1Cc1ccccc1)CCC3 4419850 ZMGILHWZPGTOMS-DHRITJCHSA-N 418.497 4.580 30 40 HJEB CCOC(=O)c1ccc(NC(=O)c2c(/N=C/c3cccnc3)sc3c2CCC3)cc1 4723894 YVNNMRHFGZTGEE-AFUMVMLFSA-N 419.506 4.811 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2Cl)n1/N=C\c1cccc([N+](=O)[O-])c1 5649177 KWFBBXFFNNJRRQ-QRVIBDJDSA-N 404.813 4.507 30 40 HJEB CC[C@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(C)o1 6005302 SLGPVFHCTYGSCA-SJCJKPOMSA-N 413.543 4.763 30 40 HJEB C=CCn1c(S[C@H](C)C(=O)c2ccc(OCC)cc2)nnc1-c1ccccc1OC 6147865 XZZMQNSNKORNPI-MRXNPFEDSA-N 423.538 4.902 30 40 HJEB CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2ccccc2OCc2ccccn2)c1C 12748106 JUZDABLPJXSIQN-OUKQBFOZSA-N 404.466 4.678 30 40 HJEB C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@@H](C)CCc3ccco3)c(=O)oc2c1 12894954 BSCVFECVVMTPBB-KRWDZBQOSA-N 423.509 4.719 30 40 HJEB biogenic CN1C/C(=C/c2ccccc2OC(F)F)C(=O)/C(=C/c2ccccc2OC(F)F)C1 25315621 ZTYWVJIVCBKYCD-VRNBXGKJSA-N 421.390 4.871 30 40 HJEB N#Cc1c(NC(=O)CNC(c2ccccc2)c2ccccc2)sc2c1CCCC2 57846919 INILXMUQPLVIQX-UHFFFAOYSA-N 401.535 4.816 30 40 HJEB COC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC 95681804 BYPGRUVLTPMKIS-UHFFFAOYSA-N 408.154 4.734 30 40 HJEB CCCCCCCOc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1C 101125663 KLLZOXGIYVRRRL-UHFFFAOYSA-N 424.651 4.932 30 40 HJEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccco3)sc2c1 102803369 VQLAVEZRTRLSMZ-GHNGSUTGSA-N 420.446 4.671 30 40 HJEB Cc1ccc(S(=O)(=O)NCc2ccc(/C=N/c3cccc(C(F)(F)F)c3)o2)cc1 408789971 PDAXFTWIHMXMIN-WYMPLXKRSA-N 422.428 4.836 30 40 HJEB O=C(/C=C/C=C/c1ccccc1)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21 4525879 HUVMWAAOXOSLPD-FONGWNCGSA-N 409.485 4.650 30 40 HJEB Cc1cc(C)c(C#N)c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)n1 8862316 YQBKFIBXCWXQKS-KRWDZBQOSA-N 422.535 4.695 30 40 HJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCc3ccccc3)ccc2C1=O 12662961 LGBHTVIPYIPEKM-MSXFZWOLSA-N 418.445 4.908 30 40 HJEB biogenic CCCN(CCC)Cc1c(O)ccc2c1O/C(=C\c1ccc(OC)cc1OC)C2=O 20646883 IMGAEUVLXMYGMV-XKZIYDEJSA-N 411.498 4.648 30 40 HJEB Cc1ccc(Nc2nn(CN(CCC#N)CC(F)(F)F)c(=S)s2)cc1C 72312361 RYNSWYJOFAJUIU-UHFFFAOYSA-N 401.483 4.770 30 40 HJEB CCn1c(N/N=C/c2ccc(COc3ccccc3[N+](=O)[O-])o2)nc2ccccc21 408692575 PNPPBYPMDYPCJJ-LPYMAVHISA-N 405.414 4.582 30 40 HJEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1 409365185 ZABFTBHFLRPUOB-UHFFFAOYSA-N 424.595 4.937 30 40 HJEB Cc1ccc(NC(=O)COc2cccc(/C=N\c3ccc4c(c3)OCO4)c2)cc1C 409378137 MLPMUAHCRBWDLU-MXAYSNPKSA-N 402.450 4.800 30 40 HJEB O=C1CSC(N/N=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)=N1 1757657 DGDAWUJVVUNEIL-FOKLQQMPSA-N 409.898 4.625 30 40 HJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1[N+](=O)[O-] 3150599 DHGKISZWENSJPF-FQEVSTJZSA-N 412.486 4.542 30 40 HJEB O=[N+]([O-])c1ccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3O)n2)cc1 4452438 YYUUIKCKSSNIQE-BUVRLJJBSA-N 411.421 4.870 30 40 HJEB O=C(Nc1cccc(F)c1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 8427303 BWMYYHUDKCQDNC-UHFFFAOYSA-N 419.165 4.663 30 40 HJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)NC1CCCC1 21721992 AIZPSSQQYHDEBB-DEOSSOPVSA-N 421.566 4.787 30 40 HJEB Cc1ccc(S(=O)(=O)N2CC[C@@H](C(C#N)(c3ccccc3)c3ccccc3)C2)cc1 35653240 XPQZNOFTICUMIN-HSZRJFAPSA-N 416.546 4.516 30 40 HJEB in-vitro CCCCCCCCCCS(=O)(=O)N/N=C/c1ccc(Br)cc1 98002607 FCOLTAKRZISFBI-XDJHFCHBSA-N 403.386 4.843 30 40 HJEB CCOc1ccc(/N=C\c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1 100242839 XFEWAIAQMALEQU-IMRQLAEWSA-N 402.494 4.574 30 40 HJEB C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccccc1 100500450 RKLPYAUTIVQHDN-QHQVFXOCSA-N 409.536 4.855 30 40 HJEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1ccc(F)cc1 100527838 XOXWBPGRLHJGNG-JJIBRWJFSA-N 413.865 4.793 30 40 HJEB COc1c(Br)cc(/C=N/OCc2ccccc2C#N)cc1Br 408589567 DUMWMXGTOUSWRH-AWQFTUOYSA-N 424.092 4.643 30 40 HJEB C=CCc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(OC)c1OCc1ccccc1 408929863 PBAUEHKTZMNSSW-TWGQILOBSA-N 408.523 4.535 30 40 HJEB N#C[C@H](NC(=O)[C@@H]1C[C@@H]1c1cccc(Br)c1)c1cccc(C(F)(F)F)c1 505961146 UQNLMZIYXUVNLA-ZACQAIPSSA-N 423.232 4.952 30 40 HJEB CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2 6149639 QRRZVCIKMWROCI-NRFANRHFSA-N 407.466 4.574 30 40 HJEB C=CCn1c(SCc2nc3ccccc3s2)nnc1[C@@H]1COc2ccccc2O1 9725567 YHLYVNIXUZFRKQ-KRWDZBQOSA-N 422.535 4.879 30 40 HJEB Cc1c(C#N)c(NC(=O)CN2CCc3sccc3[C@H]2C)n(Cc2cccs2)c1C 9788813 BJVIMODKJUKKIJ-MRXNPFEDSA-N 424.595 4.706 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4cccs4)ccc3C2=O)c(OC)c1 12862953 SFYDDVXIEIZQTB-GRSHGNNSSA-N 408.431 4.601 30 40 HJEB biogenic C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)cc1 15107117 VPZMVNFYURDINB-KRWDZBQOSA-N 403.459 4.599 30 40 HJEB COc1ccc(-n2cnc(Cl)c2/C=N/Nc2ccc(OC(F)(F)F)cc2)cc1 32936482 CEWNZLKROBZIGV-YSURURNPSA-N 410.783 4.879 30 40 HJEB C=CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccc(Br)cc3)oc12 73641764 DKZQZTZLJOFRMJ-UHFFFAOYSA-N 403.188 4.508 30 40 HJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)cc1C 101650414 XWCPVARLGNJLNB-OVJLLXBISA-N 419.909 4.686 30 40 HJEB O=C(/N=C1\c2ccccc2CN1c1ncccn1)c1cccc(Oc2ccccc2)c1 102923653 SJTWVZLAFGCWGH-WEMUOSSPSA-N 406.445 4.876 30 40 HJEB COC(=O)c1ccc(/C=N/n2c(-c3cc4ccccc4o3)cs/c2=N/C2CC2)cc1 105758337 DQTCJKVLSWXFJQ-OBYGDSCDSA-N 417.490 4.695 30 40 HJEB C=CCN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 225006653 ZKCVKRAXLIIVSD-UHFFFAOYSA-N 424.478 4.555 30 40 HJEB C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccco1 4814636 ZZJJBFIDGWJFFZ-UHFFFAOYSA-N 409.298 4.762 30 40 HJEB CC[C@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccs1 6005308 MCHHEGPADYVLIZ-ZBEGNZNMSA-N 415.584 4.923 30 40 HJEB CCOc1cc(C#N)cc(Br)c1OC(=O)c1cccc(-n2cccc2)c1 7784749 SJMBLYDHTQXHJU-UHFFFAOYSA-N 411.255 4.729 30 40 HJEB Cc1nc(SCc2ccccc2[N+](=O)[O-])c(C#N)cc1C(=O)Nc1ccccc1 9602507 LZATWCYIMHZPDE-UHFFFAOYSA-N 404.451 4.715 30 40 HJEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccc(C)cc2)CCCN(C(=O)C2CC2)C1 19212790 UPELXFGAWIEHTD-HHHXNRCGSA-N 416.565 4.526 30 40 HJEB Cc1ccc(N(CCC#N)C(=O)CSc2nc(Cc3ccccc3)c(C)[nH]2)cc1C 29240055 KOJHOOPBOFHRGU-UHFFFAOYSA-N 418.566 4.965 30 40 HJEB CC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@@H]1c1ccccc1C(F)(F)F 32813591 AUHHESIUKYCJSA-QGZVFWFLSA-N 410.848 4.878 30 40 HJEB C=CCOc1cccc(/C=C2\C(=O)N(c3ccc(Cl)cc3)C(C)=C2C(=O)OC)c1 59435709 GOEGVEWPACHNHW-ZHZULCJRSA-N 409.869 4.782 30 40 HJEB NC1=C(c2nc3ccccc3[nH]2)C(=O)[C@H](c2ccccc2)N1c1ccc(Cl)cc1 102244936 FEWMWOYVCYSONH-FQEVSTJZSA-N 400.869 4.674 30 40 HJEB CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 103542856 DURJDLVPQPIKER-UHFFFAOYSA-N 402.175 4.771 30 40 HJEB CCOc1c(OC)cc(C#N)cc1C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 408583045 RIAARBHYVGYXME-UHFFFAOYSA-N 415.445 4.672 30 40 HJEB C=CCN1C[C@H](c2nc3ccccc3n2CCCCOc2ccc(C)cc2)CC1=O 4910670 XQVZIMYOOUMXHF-HXUWFJFHSA-N 403.526 4.706 30 40 HJEB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[N+](C)(C)CCOC(=O)c1ccc(Cl)cc1 5275385 ITJBREVQWVHROI-JRGCBEDISA-N 424.989 4.577 30 40 HJEB CC[C@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccs1 6005257 MCHHEGPADYVLIZ-MEDUHNTESA-N 415.584 4.923 30 40 HJEB C[C@@H](OC(=O)c1ccccc1-c1ccccc1C#N)C(=O)Nc1c(F)cccc1F 8176481 IJGZHGWXVRBMGG-CQSZACIVSA-N 406.388 4.687 30 40 HJEB C[C@H](Sc1nn(-c2ccc(F)cc2)c(=S)s1)C(=O)Nc1cccc(C#N)c1 9336075 FMRRLAQTRXAYAN-NSHDSACASA-N 416.528 4.793 30 40 HJEB C=CCOc1ccccc1C(=O)Nc1ccc(OC)c(NC(=O)c2cccc(F)c2)c1 36390858 WBOLHQPAOWYSLE-UHFFFAOYSA-N 420.440 4.904 30 40 HJEB CCOC(=O)C1=C(C)Oc2nc(-c3ccccc3)c(C#N)c(N)c2[C@@H]1c1ccccc1 39379123 YIRTXGQQGVVWTD-HXUWFJFHSA-N 411.461 4.564 30 40 HJEB O=C1CCCC2=C1[C@@H](c1ccccc1Cl)n1ncc(C(=O)Nc3ccccc3)c1N2 44859052 CPKMMCYVNFNUKG-OAQYLSRUSA-N 418.884 4.811 30 40 HJEB CCOc1cc(/C=N/c2ccc(OC)cc2)ccc1OS(=O)(=O)c1ccccc1 409211363 IVVHKGJRJTWKMJ-XQNSMLJCSA-N 411.479 4.612 30 40 HJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)cc1 409302516 GFGGNDMFKIHLDN-UHFFFAOYSA-N 418.722 4.992 30 40 HJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(C)s1 409325787 BAWOEKZJWMBUCQ-UHFFFAOYSA-N 404.333 4.754 30 40 HJEB N#Cc1ccc(Nc2nc([C@@H]3CCCCN3Cc3ccc4[nH]ccc4c3)cs2)cn1 585293017 BVAWDBYFGRZWOK-QFIPXVFZSA-N 414.538 5.362 30 40 HJEB N#Cc1cc2c(nc1SCC(=O)Nc1sc3c(c1C#N)CCC3)CCCCCC2 663316 BLVXDJCPCWXDPU-UHFFFAOYSA-N 422.579 4.765 30 40 HJEB aggregator O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@@H](c1cccnc1)Nc1ccccc1N2 4079765 FYFUQHWHGLQJHZ-CRICUBBOSA-N 411.461 4.790 30 40 HJEB Cc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1-c1ccccc1Br 4675215 ANYNRIFMDRCYDC-SRZZPIQSSA-N 414.263 4.606 30 40 HJEB CCC(=O)Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1 5614553 IRSHFMSMOIEDLS-BUVRLJJBSA-N 403.438 4.990 30 40 HJEB CCOC(=O)c1sc2nccc(OC)c2c1/N=C/NOCc1ccc(Cl)cc1 8733625 HTGRDOMBMODSHW-UHFFFAOYSA-N 419.890 4.516 30 40 HJEB C=CCOc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 10366899 YDJZYGIUDDLIGU-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCC)[C@@H]2c2cccc(OC)c2)cc1 16741464 HMGIZABZAKADMW-JOCHJYFZSA-N 421.493 4.638 30 40 HJEB Cc1ccc2nc(SCC(=O)Nc3ccc(N4CCCC4)cc3)c(C#N)cc2c1 35288622 UCRZUCWWDHOBEO-UHFFFAOYSA-N 402.523 4.746 30 40 HJEB Cc1cc(C)c2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)c(C#N)cc2c1 35314866 KNUVXZSDRJLTNU-UHFFFAOYSA-N 406.467 4.671 30 40 HJEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cccc(OCc2cccc3ccccc23)c1 409146013 PRBVLBLKCNURLA-PREIPKMISA-N 422.484 4.560 30 40 HJEB Cc1cccc(C(=O)Oc2ccc(/C=N/c3cccc([N+](=O)[O-])c3)cc2[N+](=O)[O-])c1 3112868 VFNOTQRTOUMYMJ-LPYMAVHISA-N 405.366 4.781 30 40 HJEB CN1C(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(Cl)c1 4653967 UBBYNBQXHGFSKE-VGLIXDPASA-N 408.310 4.584 30 40 HJEB Cn1c([C@H](C#N)C(=O)c2cc(-c3cccnc3)nc3ccccc23)nc2ccccc21 6648218 KKJSLVZYOPJFAN-LJQANCHMSA-N 403.445 4.674 30 40 HJEB CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2F)cc1 9088045 GSCYEBNSXFIZQL-KEBDBYFISA-N 421.295 4.790 30 40 HJEB C=CCn1c(S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nc2ccccc21 9512595 AMJLMGRHQFNMPA-LBPRGKRZSA-N 416.890 4.903 30 40 HJEB Cc1ccc(NC(=O)CSCc2c(C#N)c(C)nn2-c2ccccc2)cc1Cl 13150431 FIZYXMZRMURVLU-UHFFFAOYSA-N 410.930 4.886 30 40 HJEB O=C1N/C(=N\N=C\c2ccc(Cl)cc2)S[C@@H]1Cc1cccc(C(F)(F)F)c1 18205666 LKDRMLDYTPMNMN-GQLBNTDBSA-N 411.836 4.523 30 40 HJEB C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)[C@@H]2C[C@@H]2C)C1 19463008 JMRDCEVBDVHRSG-HCYUJWNOSA-N 422.594 4.525 30 40 HJEB CN(C)Cc1cc(C(=O)/C=C\c2ccc(Cl)cc2Cl)cc(CN(C)C)c1O 31870596 CVOYMYCDKPITPZ-VURMDHGXSA-N 407.341 4.718 30 40 HJEB C#CCN(Cc1ccco1)C(=O)N[C@@H]1CCCc2nc(-c3ccc(F)cc3)sc21 72274346 CPNQBRPAAPQIEC-LJQANCHMSA-N 409.486 4.765 30 40 HJEB FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(F)(F)F 103538309 CHGCVCJWHFBIQY-UHFFFAOYSA-N 400.081 4.964 30 40 HJEB O/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1F 409055924 KEPAKXHDWNNAJE-CNHKJKLMSA-N 403.045 4.738 30 40 HJEB CC(=O)n1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21 409303826 JXBVFUJLRRUIMW-UHFFFAOYSA-N 412.493 4.941 30 40 HJEB COc1ccc(OC)c(/C=N/N=c2\sc3ccccc3n2Cc2ccccc2)c1 4688456 KJJLYLBBXPGSLZ-UXOTVQNASA-N 403.507 4.703 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(OC)cc4)ccc3C2=O)cc1 12420269 SRWVXXOQHDZZPL-XKZIYDEJSA-N 402.402 4.539 30 40 HJEB biogenic,in-vitro CCOC(=O)c1c(/N=C/c2ccc(OCC#N)c(OCC)c2)sc2c1CCCC2 101602157 VJZHMMHTICFSPS-ZVHZXABRSA-N 412.511 4.855 30 40 HJEB O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)ccc2OS(=O)(=O)c2ccccc2)cc1 409064084 BNZZLMDRFYYBBE-FYJGNVAPSA-N 416.842 4.767 30 40 HJEB O=C1ON=C(c2ccccc2)/C1=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1 409085808 ZPWBZKOVVQOENZ-ZHZULCJRSA-N 400.390 4.518 30 40 HJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cccc(Cl)c1 1531109958 PFNWHACPRRVKFW-JJFYIABZSA-N 418.722 4.992 30 40 HJEB COc1ccc(N2CCN(c3oc(-c4ccc(C(C)(C)C)cc4)nc3C#N)CC2)cc1 2367245 YKXONAHYDQEINC-UHFFFAOYSA-N 416.525 4.846 30 40 HJEB CCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1 2695156 WYMPXWBKIMANQJ-UHFFFAOYSA-N 410.417 4.995 30 40 HJEB N#CC1(C#N)[C@H]2CCCCCCCCCC[C@]23OC(=N)[C@@]1(C#N)[C@H](c1ccncc1)O3 4183673 YYQWGEUXAVURMY-JDBUVZGPSA-N 417.513 4.931 30 40 HJEB CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1 5025184 QTQZDKBWESGGBV-GBESFXJTSA-N 408.546 4.843 30 40 HJEB Cc1cc(C)c2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)cc(C)c2c1 5930420 RREGROMNWJAINT-UHFFFAOYSA-N 406.467 4.671 30 40 HJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCc1ccc(C)cc1 6204569 NCHJLTDQMDYFAV-UHFFFAOYSA-N 412.946 4.648 30 40 HJEB C=CCN1C(=O)[C@H](CC(=O)c2ccc(Cl)cc2)S/C1=N/c1ccc(F)cc1 6293468 SJTQALOILLNJLY-FKNXBIFSSA-N 402.878 4.870 30 40 HJEB C=CCN(CC(=O)Nc1c(C)nn(-c2ccccc2)c1C)Cc1ccc(Cl)s1 8163601 BQGOPAYDVOWZHF-UHFFFAOYSA-N 414.962 4.831 30 40 HJEB CCOC(=O)/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)N(C)C1CCCCC1 15906171 WELZANYBSWMGPP-LFVJCYFKSA-N 405.848 4.912 30 40 HJEB C[C@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@H]2c1ccc(Cl)cc1Cl 22608259 JLEXHKHZUYZXJH-UOWDBTKRSA-N 417.218 4.872 30 40 HJEB CCc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 44859101 OQIVUFWUHAZQAN-HSZRJFAPSA-N 412.493 4.720 30 40 HJEB C=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 86052008 YJKHMSPWWGBKTN-UHFFFAOYSA-N 400.159 4.547 30 40 HJEB in-vitro CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1ccc(Cl)c(F)c1 97104988 KBEUVHCLKVLHMO-UWJYYQICSA-N 402.849 4.807 30 40 HJEB COc1ccc(/C=C/C(=O)Oc2ccc(/C=N/Cc3ccccc3)cc2)cc1OC 1072563 QODUJSBGEJJGEF-WALZKBOFSA-N 401.462 4.942 30 40 HJEB COc1ccc(/C=N/Nc2snc(SCc3ccccc3)c2C#N)cc1OC 4481963 VGGLSJXRKPTAJR-WSDLNYQXSA-N 410.524 4.770 30 40 HJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(C)cc1 4993267 MYOZUQPIMJUKNO-QHCPKHFHSA-N 402.494 4.610 30 40 HJEB C#CCOc1ccc(/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1OCC 16688875 KUWYWTKZJIXNHC-STZFKDTASA-N 423.559 4.807 30 40 HJEB CCOc1ccc(NC(=S)NCCNc2nc3cc(C)cc(C)c3cc2C#N)cc1 35292327 ACLWBMFCPFEZCN-UHFFFAOYSA-N 419.554 4.521 30 40 HJEB O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(N2CCOCC2)c(F)c1 48290517 HJLNHTVWNCXUNH-RMKNXTFCSA-N 422.412 4.727 30 40 HJEB C=CCN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)SC1=S 408806036 AFJPVMWXJJVKRP-DHDCSXOGSA-N 405.884 4.685 30 40 HJEB O=S(=O)(N/N=C/c1c(OCc2ccccc2)ccc2ccccc12)c1ccccc1 409181281 APPPZAHGQWRBRM-KOEQRZSOSA-N 416.502 4.731 30 40 HJEB CCOc1cc(N(C)C)ccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409291447 PVFNBDMAESWSPG-UHFFFAOYSA-N 418.541 4.791 30 40 HJEB C=CCc1cc(C=O)cc(OCC)c1OCc1ccc(I)cc1 682042 HJRMKECZYIRGCK-UHFFFAOYSA-N 422.262 4.810 30 40 HJEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(C)c2)[C@@H]1c1cccc(Cl)c1 2705516 PJJXWIKCVUBGJL-FQEVSTJZSA-N 411.885 4.811 30 40 HJEB Cc1ccsc1[C@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccccc3)nn21 4436246 UCIGAISAVBMGDI-GOSISDBHSA-N 408.552 4.962 30 40 HJEB Cc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc([N+](=O)[O-])c2)C3=O)cc1 5177816 PKXOTTZLOCMFFR-MTJSOVHGSA-N 401.374 4.739 30 40 HJEB CC(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O 5253417 LKDABECBZLEZHK-NVMNQCDNSA-N 407.249 4.940 30 40 HJEB COCc1cc(C)nc(N/N=C/c2ccc(OCc3cccc(F)c3)cc2)c1C#N 5426987 WGACHHDVMOFLTL-LGJNPRDNSA-N 404.445 4.572 30 40 HJEB COC(=O)c1ccc(COc2ccc(/C=C/C(=O)c3ccc(O)cc3)cc2OC)cc1 6047232 BYAIDYJZTCEHJE-WLRTZDKTSA-N 418.445 4.663 30 40 HJEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(Br)cc1 9496288 ZKTOPIITIVBDPI-IBGZPJMESA-N 424.298 4.817 30 40 HJEB N#Cc1ccsc1NC(=O)CSc1nc2ccccc2n1CCc1ccccc1 12550524 ZGELHYOJFSEFGH-UHFFFAOYSA-N 418.547 4.943 30 40 HJEB C=C(C)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)NC[C@H]3CCCO3)c2c1 15880448 HHCGETLWLCXHBJ-HXUWFJFHSA-N 421.493 4.972 30 40 HJEB biogenic COc1ccc(/C(Cc2ccccc2)=N\Nc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1 16932519 VZYZULZIZGSACO-NMWGTECJSA-N 406.398 4.571 30 40 HJEB C=CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccccc2Cl)c2cccc(C)c21 32104409 ICMVKTAETHBZFN-QHCPKHFHSA-N 418.884 4.645 30 40 HJEB COc1ccc(C(=O)C2=CN(c3ccc(C)c(C)c3)c3ccccc3S2(=O)=O)cc1 32984185 JLFXSAQTFQAVGD-UHFFFAOYSA-N 419.502 4.962 30 40 HJEB C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1ccc2ccccc2c1 225066277 YTAGJVFTRVARCZ-UHFFFAOYSA-N 409.507 4.706 30 40 HJEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 408812064 BXRYKYDXXIXAHQ-UNOMPAQXSA-N 410.451 4.568 30 40 HJEB Cc1nc(N)c(C#N)c(-c2ccc(N(C)C)c(Br)c2)c1-c1ccccc1 408982903 ZRNYIRVSBWOFHV-UHFFFAOYSA-N 407.315 5.006 30 40 HJEB COc1cc(N2CCCCC2)ccc1/C=C1\SC(=Nc2ccc(F)cc2)NC1=O 409241545 OHFZVMRIJJLBNX-MOSHPQCFSA-N 411.502 4.716 30 40 HJEB O=C(CCc1ccccc1)C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccc(F)c1 626131 RMQHAGFUBCYBAC-DEOSSOPVSA-N 415.464 4.923 30 40 HJEB Cc1nc2ccccc2c(=O)n1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1 3299898 CRJFWRSAYKAHLI-ZVHZXABRSA-N 411.490 4.501 30 40 HJEB CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Br)cc2)cc1 5900418 MAUKJMVLXCPVHJ-YBFXNURJSA-N 403.305 4.651 30 40 HJEB Cc1ccc(C)c([C@@H](c2ccccc2)N2CCN(C(=O)c3cccc(C#N)c3)CC2)c1 96183743 NBSGTWLFHANVGK-AREMUKBSSA-N 409.533 4.723 30 40 HJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)ccc3O)S2)cc1 408759971 PFMUJDXYBJVUQW-YBEGLDIGSA-N 403.301 4.609 30 40 HJEB C=CCN1C(=O)S/C(=C/c2cn(Cc3cccc(C(=O)O)c3)c3ccccc23)C1=O 409066348 AFWORWZYBZLFSD-UDWIEESQSA-N 418.474 4.610 30 40 HJEB C[C@@H]1CCc2c(sc(NC(=O)COc3ccccc3Br)c2C#N)C1 947405 JDUSISOVWJWKCN-LLVKDONJSA-N 405.317 4.525 30 40 HJEB N#Cc1ccc([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 2386998 NLRURLSPIILXNE-HSZRJFAPSA-N 412.445 4.613 30 40 HJEB CC(C)(C)C(=O)O/N=C1\C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21 3063953 WHKUFHJPDOTYIN-QJOMJCCJSA-N 405.281 4.834 30 40 HJEB COc1ccc2cc(C#N)c(SCC(=O)Nc3nc4cc(C)ccc4s3)nc2c1 6281958 PNGNXUXNRUYHEL-UHFFFAOYSA-N 420.519 4.764 30 40 HJEB O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 9424985 QHQPQUJREVUOGK-FQEVSTJZSA-N 418.380 4.517 30 40 HJEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3onc(C)c32)cc1OC 13570698 KRQFQYVBHBSDDZ-SBUREZEXSA-N 416.477 4.958 30 40 HJEB Cc1ccccc1C(=O)N1CCC(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)CC1 14905732 YNMSEYQQAQPLKT-UHFFFAOYSA-N 424.500 4.992 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CCC(=O)O)[C@H]2c1cccs1 16577947 PFQLPFDSSFALSE-QFIPXVFZSA-N 424.522 4.756 30 40 HJEB Cc1nn(-c2ccccc2)c(CSc2nc3ccccc3c(=O)n2C(C)C)c1C#N 18544053 JYJWYFJLXRJEQP-UHFFFAOYSA-N 415.522 4.636 30 40 HJEB Cc1c(C(=O)O)cccc1-c1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)o1 59105992 IWNVVECQCMVTEG-YBFXNURJSA-N 422.437 4.984 30 40 HJEB COc1ccc(/C=C2/S/C(=N/c3ccc(C)c(C)c3)NC2=O)cc1Br 59224002 HMVBJYYTGSSZCP-LICLKQGHSA-N 417.328 4.966 30 40 HJEB O=C(/C=C\c1ccccc1)C[C@@]1(O)C(=O)N(Cc2cccc(Cl)c2)c2ccccc21 68713116 SEPZVQQCGLKKGH-AHAAGLQNSA-N 417.892 4.747 30 40 HJEB C=CCOc1ccc(CNC2(c3noc(CN(CC)CC)n3)CCCC2)cc1Cl 78904329 IBDOXPJUWFCNBJ-UHFFFAOYSA-N 418.969 4.689 30 40 HJEB C[C@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC2CCCCC2)C1 102732208 QPUWDSOFQLWOQR-SCTDSRPQSA-N 406.530 4.595 30 40 HJEB C=CCOc1ccc(/C=C2\C(=O)N([C@@H](C)c3ccccc3)C(C)=C2C(=O)OC)cc1 408769937 QVCAGVGHNXXLFP-DBZAVIBRSA-N 403.478 4.685 30 40 HJEB C[C@H](NC(=O)N1Cc2ccccc2NC(=O)[C@@H]1C)c1ccc(-c2cccc(C#N)c2)cc1 1686077142 MMCVDMQXZURYCW-ROUUACIJSA-N 424.504 4.839 30 40 HJEB O=C1SC(Nc2ccccc2)=N/C1=C/c1cccc(OC(=O)c2ccccc2)c1 4568526 SXJGHIBLLVSBJB-HMMYKYKNSA-N 400.459 4.988 30 40 HJEB C=CCN1C(=O)/C(=C2\SC(=S)N(c3cccc(C)c3C)C2=O)c2ccccc21 5602907 KWDRBPONCGGLEV-HNENSFHCSA-N 406.532 4.612 30 40 HJEB CC(=O)/C(=N/c1ccc(Cl)cc1Cl)NNc1ccc(Br)cc1 5789425 BJUXSHPBVOORNI-UHFFFAOYSA-N 401.091 4.992 30 40 HJEB C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cc2ccccc2o1 9327575 KOCJRSPPFXUTLX-UHFFFAOYSA-N 420.450 4.761 30 40 HJEB C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@@H](C)CC 11416496 DBBQWVUXQYORJW-INIZCTEOSA-N 422.620 4.615 30 40 HJEB Cc1ccc(S(=O)(=O)/N=C2/S[C@@H](c3ccccc3)C(=O)N2c2ccccc2)cc1 13844020 AUGIDYUHUPPERX-UTTYWZDOSA-N 422.531 4.561 30 40 HJEB C=C1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]2[C@@H](OC(=O)C(C)(C)CC)C1 13885299 WDTQWJUBUXHODX-OPTXCIAHSA-N 416.558 4.506 30 40 HJEB in-vitro CC/C(=N\OCC(=O)Nc1ccc2c(c1)OCCCO2)C12CC3CC(CC(C3)C1)C2 32809730 GALWLYXNDOUNJS-XTCLZLMSSA-N 412.530 4.785 30 40 HJEB Cc1cc2cc(C#N)c(NCCNC(=S)Nc3cccc(C)c3C)nc2cc1C 35312927 IKCYLPGTOORNOT-UHFFFAOYSA-N 403.555 4.739 30 40 HJEB Cc1nn(Cc2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3ccc(CC#N)cc3)c12 36615898 BWNCYYDUDXEWKI-UHFFFAOYSA-N 421.504 4.984 30 40 HJEB O=C1[C@@H](Cc2ccccc2)S/C(=N\N=C\c2ccccc2)N1[C@@H]1C[C@@H]2CC[C@@H]1C2 100925585 GRQBEHXCOLDOCW-GTORHHOSSA-N 403.551 4.752 30 40 HJEB O=C1[C@H](Cc2ccccc2)S/C(=N\N=C\c2ccccc2)N1[C@@H]1C[C@@H]2CC[C@@H]1C2 100925587 GRQBEHXCOLDOCW-AOACHJJBSA-N 403.551 4.752 30 40 HJEB CC(C)Cc1nc(OCC(=O)c2ccc(Cl)cc2)c(C#N)c2c1COC(C)(C)C2 2259584 HRWYLWLJQSFTRI-UHFFFAOYSA-N 412.917 4.918 30 40 HJEB N#Cc1c(NC(=O)COC(=O)c2c(Cl)cccc2Cl)sc2c1CCCCC2 3313101 FGTHFHLRKDDBFL-UHFFFAOYSA-N 423.321 4.991 30 40 HJEB CCOC(=O)c1sc(NC(=O)CCSc2ccc(Cl)cc2)c(C#N)c1C 5145267 DWQROJOWRYYAAI-UHFFFAOYSA-N 408.932 4.879 30 40 HJEB Cc1csc([C@@H](C#N)C(=O)COC(=O)c2c3ccccc3cc3ccccc23)n1 6606011 PJHNKXXVQKKMBI-IBGZPJMESA-N 400.459 4.791 30 40 HJEB CCCCn1nc(C)c(/C=C/C(=O)Oc2c(Cl)cc(C#N)cc2OC)c1Cl 24042920 HUYJMQGVDKITJO-VOTSOKGWSA-N 408.285 4.798 30 40 HJEB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C/C(O)=N/c1ccccc1)CC2 37212953 HDPBRQUEBSVYGH-RUZDIDTESA-N 402.494 4.940 30 40 HJEB COc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(C)cc2)cc1 59459533 YJKYOKHPZUUDKI-PXFAAPCDSA-N 413.521 4.771 30 40 HJEB O=C(CCC/C(CC(=O)c1ccc(Br)cc1)=N/O)Nc1ccccc1 105487851 NYHLULSTEBJGGS-XLNRJJMWSA-N 403.276 4.661 30 40 HJEB COc1cc(N2CCCC2)ccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 108036640 HQQBGWJGEVKHJB-OVVQPSECSA-N 424.504 4.555 30 40 HJEB C=CCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2ccccc2c1 225046535 YYPLGVFPEBFDOI-UHFFFAOYSA-N 402.313 4.984 30 40 HJEB Cc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1CC#N 409405367 UGVNGGLRGMCCDQ-UHFFFAOYSA-N 417.472 4.732 30 40 HJEB CN(C(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C1(C#N)CCCCC1 14197944 WNRQRGFGLFNPCZ-UHFFFAOYSA-N 416.477 4.524 30 40 HJEB COc1cc(/C=C2/C[C@@H](C)Cc3c2nc2ccccc2c3C(=O)O)ccc1OCC#N 96399883 ZQIPWMPBDJSRPM-WIZMWCRPSA-N 414.461 4.967 30 40 HJEB CCn1c(N/N=C/c2cc(C)n(-c3ccc(CC(=O)O)cc3)c2C)nc2ccccc21 408692040 BXYBZXNZJFYVSB-MFKUBSTISA-N 415.497 4.537 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3ccc(F)cc3)S2)cc1 408952937 NHBMERPVYRCYHN-XSFVSMFZSA-N 407.470 4.907 30 40 HJEB CC1=NOC(=O)/C1=C\c1cc(Cl)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 409077806 GFTOWTINLWMAPD-CHHVJCJISA-N 407.209 4.797 30 40 HJEB CCn1c(C)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1C 409308530 XXDQIBOABRAXLG-UHFFFAOYSA-N 415.335 4.603 30 40 HJEB CCOCCN1/C(=C\C=Nc2ccccc2)N(CC)c2ccc(C(=O)OCC)cc21 409415776 HXPHYQSVXPZJJY-VEPZDJOUSA-N 407.514 4.790 30 40 HJEB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C=O)[C@H]1CC[C@H]2OC(=O)c1ccccc1 575625281 FIWQIMWULLZMPF-HTAMAPHKSA-N 406.522 4.923 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccco1 2397721 SRRDITCIRMOYSY-UHFFFAOYSA-N 409.298 4.762 30 40 HJEB COc1cc(/C=N/n2cn[nH]c2=S)ccc1OCc1ccc(Cl)c(Cl)c1 5483418 KPSBBRHTJYEFTR-ODCIPOBUSA-N 409.298 4.717 30 40 HJEB Cn1c(/N=C/c2ccccc2O)nc2cc(Br)c(Br)cc21 5728784 WJOSOBWNMBMGKU-QGMBQPNBSA-N 409.081 4.555 30 40 HJEB Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2cccnc2)o1 5988446 BPUAIEZKGSPDJZ-NRFANRHFSA-N 414.417 4.508 30 40 HJEB C=CCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2sc(CC)cc2c1=O 7981842 SJTIHUGGROPFOG-UHFFFAOYSA-N 409.536 4.663 30 40 HJEB COc1cc(/C=C2\S/C(=N\c3cccc4ccccc34)NC2=O)cc(OC)c1OC 12032552 ZPAGSRPJMSANGC-MOSHPQCFSA-N 420.490 4.757 30 40 HJEB O=C1/C(=N\c2cccc(Cl)c2)C(n2nnc3ccccc32)=C(O)c2ccccc21 17145939 OUXNMGGVQYRTRR-CLCOLTQESA-N 400.825 4.938 30 40 HJEB C=CCOc1c(Br)cc(C(=S)N2CCCCC2)cc1Br 33598122 MWYACUTWOUSHSC-UHFFFAOYSA-N 419.182 4.938 30 40 HJEB C=CCN(c1ccc(C(=O)Nc2cc(C)ccc2C)cc1)S(=O)(=O)c1ccccc1 224369519 UENFOLJLIBHDMA-UHFFFAOYSA-N 420.534 4.937 30 40 HJEB C=CCOc1ccc(NC(=O)C2(C)COC(c3ccccc3)OC2)cc1C(F)(F)F 225953555 GKDLEQSHASQLQI-UHFFFAOYSA-N 421.415 4.961 30 40 HJEB C#CCn1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c2ccccc21 409139358 ALOJMVZHMSHJEO-CJLVFECKSA-N 400.503 4.944 30 40 HJEB COc1cccc(/C=N\c2cccc([N+](=O)[O-])c2)c1OCc1ccc(C(=O)O)cc1 409186698 GPAFAMYEHWCFKF-QRVIBDJDSA-N 406.394 4.631 30 40 HJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1OCC 409223501 IAIMRZQEANXAFA-KGENOOAVSA-N 423.490 4.569 30 40 HJEB O=C(c1cc(F)ccc1OCc1ccccc1)[C@H]1O[C@H]1c1ccc2c(c1)OCCCO2 940956 BCMDGXDRJCDIAR-LOSJGSFVSA-N 420.436 4.889 30 40 HJEB O=c1c2ccccc2nc(N/N=C/c2c(O)ccc3ccccc23)n1-c1ccccc1 4611087 TVDAPVIEUQOHCM-WGOQTCKBSA-N 406.445 4.691 30 40 HJEB CCCc1nc([C@@H](C#N)c2cccc(Cl)c2)c2nnn(Cc3ccccc3)c2n1 4985484 PWXAHHJPKCUMBI-SFHVURJKSA-N 402.889 4.531 30 40 HJEB COc1ccc(/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)c(OC)c1OC 8277499 DBVNKVBFQIEMCO-MHWRWJLKSA-N 418.902 4.566 30 40 HJEB CNC(=O)/C(=N\Nc1ccc(OC)cc1)c1nc(C)c(/N=N/c2ccc(C)cc2)s1 16949171 JIGOYJWAGZANIZ-MEESDTILSA-N 422.514 4.746 30 40 HJEB N#Cc1cccnc1N1CCC([C@H]2CCCCCN2C(=O)Nc2ccccc2)CC1 69877969 CACHCKOCJLIBTD-JOCHJYFZSA-N 403.530 4.646 30 40 HJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)cc1 102799950 DJYGIDDVKPEDHQ-GROYHEBESA-N 410.882 4.731 30 40 HJEB C=CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 103718380 CNJCHYKJJMRZFN-CYBMUJFWSA-N 405.281 4.550 30 40 HJEB COC(=O)c1cccc(/N=C\c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)c1 408843839 AXHZBXBNDBKLIV-QFEZKATASA-N 419.433 4.510 30 40 HJEB CC1=NOC(=O)/C1=C/c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 408946574 YXMAZXXMPHMSLM-OVCLIPMQSA-N 406.663 4.998 30 40 HJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(F)cc3)cc12 409308870 YXMBJXAFJAMZJH-UHFFFAOYSA-N 413.408 4.840 30 40 HJEB C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S/C1=N\c1ccccc1C 17084939 VFLISNUXPQBUDM-ZPKJPUMHSA-N 407.539 4.758 30 40 HJEB C[C@H]1Sc2ccc(C(=O)Nc3sc4c(c3C#N)CCCCCC4)cc2NC1=O 84678189 UXDXBVWYTUXYCD-GFCCVEGCSA-N 411.552 4.964 30 40 HJEB CCOC(=O)/C(=N/Nc1cccc(C(F)(F)F)c1)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 103442194 MGVMLFDIOQVANU-VCASXPRSSA-N 411.468 4.895 30 40 HJEB C#CCOc1c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Cl 409038747 FLZXQMMQCWGZKS-OUBWWKSTSA-N 411.104 4.719 30 40 HJEB COc1cc(N2CCCCC2)ccc1/C=C1\SC(=Nc2cccc(C)c2)NC1=O 409241625 KQOGKAQYIVXRTE-STZFKDTASA-N 407.539 4.886 30 40 HJEB C#CCOc1c(Cl)cc([C@@H]2C(C(=O)OCC)=C(C)N=C3SC=CN32)cc1Cl 409375949 RGRXYVPXEFGZSX-MRXNPFEDSA-N 423.321 4.773 30 40 HJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\C=C\c1ccco1 1531180606 ZZZMJUPOBOSQFV-SHYYXUARSA-N 400.276 4.597 30 40 HJEB CC[C@@H]1CCc2c(sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c2C#N)C1 2103572 SXDCQRXNSQHSMH-SSDOTTSWSA-N 402.335 4.906 30 40 HJEB Cc1ccccc1-n1c(Sc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc2c1=O 2660912 FHPLVWGMHRHZPY-UHFFFAOYSA-N 414.446 4.625 30 40 HJEB CN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(Cl)cc1 4700694 QTIAGIKBDZACTD-YUCJCZDXSA-N 408.310 4.584 30 40 HJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2cccc([N+](=O)[O-])c2)cc1 5754783 CRLGERWCDQDITK-BUVRLJJBSA-N 413.437 4.902 30 40 HJEB COc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1CSCC(=O)O 9816272 WKAWUFCLBFWCDD-XBXARRHUSA-N 421.312 4.672 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1c(NC(=O)c3ccccc3)cnn1[C@@H]2c1ccccc1 27562655 XAQLLIKAHMPQCG-JOCHJYFZSA-N 412.493 4.794 30 40 HJEB COc1ccc(C(=O)C2=CN(c3ccc(C)cc3)c3ccccc3S2(=O)=O)cc1 32984182 CMLUJFBSJCFZFN-UHFFFAOYSA-N 405.475 4.653 30 40 HJEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccccc2)C(=O)C(=O)N1c1cccc(Cl)c1 102798559 BBMBNWZEFDTSRW-JBCNATCCSA-N 419.864 4.975 30 40 HJEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(C)cn4)c3C)S2)cc1 408961515 MTMSMIKBIRRPCA-UDWIEESQSA-N 402.523 4.998 30 40 HJEB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)ccc1OCc1ccccc1C#N 409103328 WBLZFIPVPZWMCJ-UDWIEESQSA-N 408.479 4.592 30 40 HJEB C=CCSc1nnc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)s1 3292427 FCJAXPMJTHDBJH-UHFFFAOYSA-N 419.535 4.921 30 40 HJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccs1 4629627 FLYDDJMRRSCMOJ-GOSISDBHSA-N 419.930 4.795 30 40 HJEB COc1cc(/C=N/Nc2nc3ccccc3[nH]2)ccc1OCc1ccc([N+](=O)[O-])cc1 8813850 KNNKTUUUAXPOPL-YDZHTSKRSA-N 417.425 4.505 30 40 HJEB N#Cc1ccc(CSc2nnc(NC(=O)CCc3c[nH]c4ccccc34)s2)cc1 9493327 DEAKNYZQWAHHPM-UHFFFAOYSA-N 419.535 4.755 30 40 HJEB COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)c4ccccc4)ccc3C2=O)c1 12662210 UHFJHVMTRMCAPW-CFRMEGHHSA-N 416.429 4.582 30 40 HJEB biogenic Cc1occc1-c1nc(N2CCC(C#N)(c3ccccc3)CC2)ncc1-c1cnccn1 12738832 QMQWHUYBYMULCY-UHFFFAOYSA-N 422.492 4.564 30 40 HJEB Cc1cccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)c1C 101650432 NWAMHUGBBBHDQQ-OLRQPGBRSA-N 419.909 4.686 30 40 HJEB C=CCn1c(CCCCCCC)nnc1SCC(=O)Nc1ccccc1OC 408560552 KLHTWANLQLQYJO-UHFFFAOYSA-N 402.564 4.716 30 40 HJEB CCOc1cc(Br)c(/C=N/OCc2ccccc2C#N)cc1OCC 408597379 YQTRKYVICDUHFO-WSDLNYQXSA-N 403.276 4.669 30 40 HJEB CN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1cccc(F)c1 408961922 VOXSDOUMJRRKGE-XOLKAKTPSA-N 420.513 4.916 30 40 HJEB CCOc1cc(/C=N\OCc2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1 409009716 HQRFDJSHOCBXBP-QQXSKIMKSA-N 418.493 4.962 30 40 HJEB Cc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1 2074980 MVBHVWZYDQFSJR-UHFFFAOYSA-N 414.690 4.887 30 40 HJEB Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1/N=C/c1ccc(C#N)cc1 3323427 PAXDEZCIIZKCCU-BHGWPJFGSA-N 404.882 4.841 30 40 HJEB Cc1ccc(-n2c(C)nnc2SCc2c(C#N)c(C)nn2-c2ccccc2)cc1 6585166 IWJVOFHWZWQDOE-UHFFFAOYSA-N 400.511 4.542 30 40 HJEB COc1cc(/C=C2\C[C@H](C)Cc3c2nc2ccccc2c3C(=O)O)ccc1OCC#N 6899707 ZQIPWMPBDJSRPM-XOAFGZPJSA-N 414.461 4.967 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(C)cc4)ccc3C2=O)cc1OC 12663030 KLMCRRMMBBZYAO-QRVIBDJDSA-N 416.429 4.848 30 40 HJEB biogenic Cc1cc(C(=O)CSc2nc(N)c(C#N)cc2C#N)c(C)n1CCC1=CCCCC1 13014001 GZXDFSNFABTGEH-UHFFFAOYSA-N 419.554 4.691 30 40 HJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(O)cc2)cc1 13548608 WVFZJHCCFCTIOV-ZHRRBRCNSA-N 402.450 4.655 30 40 HJEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(Cl)c2)[C@H]1c1ccc(F)cc1 16741376 OCFBEPOCAZNAMO-LJQANCHMSA-N 415.848 4.642 30 40 HJEB CSc1nc(O)c(C(=O)N2CCC[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C#N 83992812 KPYDHTZWLBFYJV-OAHLLOKOSA-N 408.310 4.665 30 40 HJEB O=C1/C(=N/c2ccc(F)c(Cl)c2)c2ccccc2N1CN1CCc2ccccc2C1 100284230 ILIVBLWDFPJHIW-SLEBQGDGSA-N 419.887 4.962 30 40 HJEB CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc2c(c1)OCO2 103019692 GEZMNUMDFRVWIA-MOBKVPTQSA-N 421.493 4.726 30 40 HJEB COc1cc(C#N)cc(I)c1OCc1cccc2ccccc12 108063998 BEMIGGSNCXQVTI-UHFFFAOYSA-N 415.230 4.904 30 40 HJEB CC(=O)Oc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409301527 AKVJMGVEFJWVNX-UHFFFAOYSA-N 423.900 4.905 30 40 HJEB O=C(/C=C/c1cn(C[C@@H](O)CN2CCc3ccccc32)c2ccccc12)c1ccccc1 4116457 VDDSIULMQBZJLA-ZXYASIKESA-N 422.528 4.961 30 40 HJEB C=CCn1c(SCc2cc(=O)oc3c(C)c(O)ccc23)nnc1-c1ccccc1 4285318 DOFSTJIEYVXZGK-UHFFFAOYSA-N 405.479 4.544 30 40 HJEB N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1NCCCn1ccnc1 8844514 YELYUFCYQAVHIF-UHFFFAOYSA-N 423.860 4.737 30 40 HJEB CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@@H]2c1cccc(F)c1 9332029 ZMCOZEBHXBMRDZ-HXUWFJFHSA-N 404.445 4.723 30 40 HJEB CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])o1 18244461 PZFJOPRKFLVRJL-OAQYLSRUSA-N 409.442 4.741 30 40 HJEB C=CCn1c(SCc2cccc(OC)c2)nc2c(-c3ccccc3)cn(C)c2c1=O 33267938 OQTWHSHSFKSULN-UHFFFAOYSA-N 417.534 4.889 30 40 HJEB CCOc1cc(/C=N\OCC(=O)Nc2ccccc2)ccc1OCc1ccc(C)cc1 33591874 NVQHHVZQIKHFAU-QQXSKIMKSA-N 418.493 4.962 30 40 HJEB N#Cc1ccc(CN(CC(F)(F)F)C(=O)Cc2ccc(Cl)c(Cl)c2)cc1 59265063 QFVVZGCKNZEFAG-UHFFFAOYSA-N 401.215 4.999 30 40 HJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)cc1 102543792 ZIXVDONVQBPBHO-MOBKVPTQSA-N 401.462 4.772 30 40 HJEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3cccc(F)c3)cc2)c([N+](=O)[O-])c1 408936719 HHUWZZBUPHAEHW-UUYOSTAYSA-N 410.361 4.667 30 40 HJEB CN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1ccc(F)cc1 408960670 NOVAIQZVKNVGDF-XOLKAKTPSA-N 420.513 4.916 30 40 HJEB N#CCOc1ccc(/C=C2\SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1 409361167 QNTJEWPMZRMOTD-SXGWCWSVSA-N 404.875 4.787 30 40 HJEB N#CC(C#N)=c1ccc2c(c1)N1C3=C(CCCC3)[C@@H](c3ccccc3)[C@@H]3CCCC[C@@]31N=2 4765314 GCAYKRDFPMWOOZ-LBNPDIFZSA-N 418.544 4.836 30 40 HJEB CCC[C@H]1S/C(=N/N=C/c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O 4889257 IAQQTWOIECUYBK-LXYRJJAWSA-N 415.946 4.983 30 40 HJEB CC[C@@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccccc2)C1=O 4910988 IYSWZQWBFPRQDG-AUECTMLASA-N 416.344 4.693 30 40 HJEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1N/N=C/c1cnc2ccccc2n1 5459979 AKFBXNZQDFPCDF-MZJWZYIUSA-N 405.465 4.619 30 40 HJEB COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 19315093 OVYYPQPVRJTKII-QFIPXVFZSA-N 409.526 4.785 30 40 HJEB Cc1cc(C)n(CCCC(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)n1 19574161 JQNDWKHCCIPIEB-UHFFFAOYSA-N 414.553 4.699 30 40 HJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Cl)cc1 35164370 RLNOIXRHUAHXIZ-OAQYLSRUSA-N 420.981 4.917 30 40 HJEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H](C(C#N)C#N)[C@@H](C(C)=O)[C@@]4(C)CC[C@H]32)C1 253596363 QKUGQBYOVUWJNH-PJBMNUDASA-N 422.569 4.976 30 40 HJEB CCCCc1ccc(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 408851444 ZMAIBDAGNJEQBK-ONUIUJJFSA-N 403.526 4.593 30 40 HJEB CCN1C2=C(C(=O)CCC2)C(c2ccc(OC(C)C)c(OC)c2)C2=C1CCCC2=O 408924792 REVNGQMDGPMWNB-UHFFFAOYSA-N 409.526 4.916 30 40 HJEB C=CCOc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1OC 409401669 DYTSORFIFGGNCF-UHFFFAOYSA-N 411.461 4.519 30 40 HJEB CC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(C)=O 3181312 VAJWOTQJQVQOQM-UHFFFAOYSA-N 409.283 4.863 30 40 HJEB C=CCSC1=NC(C)(C)C[C@@]2(C[C@@H](c3cccs3)c3ccc(O)c(O)c3O2)N1 4686003 BQGTWXZGCDNFAW-SZNDQCEHSA-N 416.568 4.817 30 40 HJEB CCOc1cc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)ccc1OCC#N 4691026 IVXJQWJSRJLTJH-LDADJPATSA-N 414.483 4.533 30 40 HJEB N#Cc1ccc(-c2ccco2)nc1SCC(=O)Nc1ccc(Br)cc1 12250985 OZCWEUJBEYEDCZ-UHFFFAOYSA-N 414.284 4.707 30 40 HJEB Cc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccccc1 16268632 ODUYODNHMSGSOK-JLPGSUDCSA-N 403.507 4.560 30 40 HJEB CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1ccc(Br)cc1)C2=O 20647292 PDGWBFXFJYJKJI-WQRHYEAKSA-N 402.288 4.613 30 40 HJEB N#Cc1ccc(CN2CCN(C(=O)c3sc4cc(F)ccc4c3Cl)CC2)cc1 23437795 FQPAPZPKFJHIPH-UHFFFAOYSA-N 413.905 4.523 30 40 HJEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O 409161967 XWBAJQXYXKXCFA-CHHVJCJISA-N 405.262 4.807 30 40 HJEB Cc1cccc(NC(=O)c2sc(NC(=O)COc3ccccc3)c(C#N)c2C)c1C 871199 ZPKZORPJEAEINM-UHFFFAOYSA-N 419.506 4.815 30 40 HJEB C=CCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)C(C)(C)Cc1ccccc1-2 1084397 IYWRBDWKJRMFEC-UHFFFAOYSA-N 416.546 4.905 30 40 HJEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1c[nH]c2ccccc12 2661124 ZKBJGMJSSCYBMA-UHFFFAOYSA-N 422.485 4.639 30 40 HJEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3cccc4ccccc34)c2C#N)C1 3377903 ZCMSDVYOZHHOCE-AWEZNQCLSA-N 404.491 4.693 30 40 HJEB Cc1nc(SCC(=O)Nc2sc(C)c(C)c2C#N)c2c(C)c(C)sc2n1 4217436 JKQJMIVGYJLONW-UHFFFAOYSA-N 402.570 4.897 30 40 HJEB CCCCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1OC 4424092 LXGJCKGWBWSMBW-JOCHJYFZSA-N 424.545 4.904 30 40 HJEB CN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)S/C1=N/c1ccccc1 4576153 GTUKOAUUXYPAQB-PIJRJAKLSA-N 404.447 4.879 30 40 HJEB Cc1ccc(-c2ccc(/C=N\N=C3\NC(=O)[C@@H](Cc4cccc(C)c4)S3)o2)cc1 4719571 DHMYLNRZDXBYNT-ZPZBNPFISA-N 403.507 4.728 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1cccs1 5047383 XDWZTHJOCORWGK-UHFFFAOYSA-N 404.948 4.885 30 40 HJEB N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccccc2)c2ccccc12 5242754 APSOKKWJTNTEQW-UHFFFAOYSA-N 402.504 4.961 30 40 HJEB C=CCN/C(S)=N/N=C\c1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 8921288 GICXWYQSENUUJZ-KSEXSDGBSA-N 424.353 4.976 30 40 HJEB O=C(/C(=N/N=C/c1cc(Br)ccc1O)c1ccccc1)c1ccccc1 12586947 GYVLGFVRFOOFOQ-LONOGQQXSA-N 407.267 4.861 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OCC(=O)c4ccccc4)ccc3C2=O)c(OC)c1 12860710 XGMSRQUVCUVMRM-MSXFZWOLSA-N 416.429 4.582 30 40 HJEB biogenic CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C[N+](C)(C)CCOC(=O)c1ccc(Cl)cc1 33374178 ITJBREVQWVHROI-WMQCIHAUSA-N 424.989 4.577 30 40 HJEB C=CCN1C(=O)S/C(=C/c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C1=O 409099296 KWXBWDKEOSSEGE-UDWIEESQSA-N 419.462 4.820 30 40 HJEB CCCCCCCOC(=O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 2027562 ZVWSITYHKBCOFK-UHFFFAOYSA-N 410.426 4.523 30 40 HJEB COc1ccc(S(=O)(=O)Nc2ccc([C@H](C#N)c3ccccc3)c(Cl)c2)cc1 6793728 HTBFSIQTUQESBD-HXUWFJFHSA-N 412.898 4.805 30 40 HJEB CC/N=C1/S[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1C1CCCC1 8618405 PLLRFTASBQEXOQ-OBAOGOGRSA-N 414.358 4.585 30 40 HJEB Cc1cc(C)nc(N/C(=N\C(=O)Nc2ccc(Cl)c(Cl)c2)NC2CCCC2)n1 9044594 RQUCWVKGEGTCCX-UHFFFAOYSA-N 421.332 4.932 30 40 HJEB N#CCCn1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nc2ccccc21 9367030 NBKRQAUKVCVUTP-UHFFFAOYSA-N 419.554 4.671 30 40 HJEB Cc1c(C#N)c(NC(=O)CSc2ccc3c(c2)CCC3)n(Cc2ccco2)c1C 9986158 VMKPAXVOYGDRON-UHFFFAOYSA-N 405.523 4.837 30 40 HJEB C[C@@H]1CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=N[C@H]2c1cc(F)cc(F)c1 16975639 DTFOMFTZVYEQSW-YBTHPKLGSA-N 424.476 4.940 30 40 HJEB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1sc(C)c(C)c1C#N 17089775 JMCLHVMYKGKRLN-UHFFFAOYSA-N 414.339 4.679 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(Cl)cc1 19972778 QSMKUCGHENPPSQ-JLTOFOAXSA-N 413.926 4.936 30 40 HJEB Cc1ccc2nc(-c3ccc(/N=C(\N)Nc4ccc([N+](=O)[O-])cn4)cc3)sc2c1 225236904 CUEURQQOVCDMJH-UHFFFAOYSA-N 404.455 4.633 30 40 HJEB CCOc1c(Br)cc(/C=N/Nc2nc3ccccc3n2CC)cc1OC 408692350 KNQMBPVISRWJKS-CIAFOILYSA-N 417.307 4.672 30 40 HJEB Cc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)cc1C 408779896 NBIWYYHWNWUECW-WSDLNYQXSA-N 402.903 4.779 30 40 HJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1OC 832698 YPCJOFDZYIHBJO-OAQYLSRUSA-N 415.489 4.641 30 40 HJEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@H]1[C@@H](c1ccccc1)C(C#N)C#N 1088072 PNDYBHBJLRGCNV-RTWAWAEBSA-N 411.490 4.596 30 40 HJEB Cc1cc(N/N=C/c2ccccc2[N+](=O)[O-])nc(-c2ccc(Br)cc2)n1 4713106 QLQVXRMYHKFGIO-RGVLZGJSSA-N 412.247 4.569 30 40 HJEB O=C1/C(=C/c2ccccc2Cl)Oc2c1ccc1c2CN(Cc2cccnc2)CO1 9422948 OPIQJYLUOHRWTD-FBHDLOMBSA-N 404.853 4.703 30 40 HJEB N#CCCn1cc(/C=C/C(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccc21 9907264 SXTIJOVFJHQITG-VAWYXSNFSA-N 411.505 4.690 30 40 HJEB N#Cc1ccc(OCC(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc1 10235699 PXWPPBAHQOATRP-UHFFFAOYSA-N 411.914 4.606 30 40 HJEB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(Cl)c(C#N)c1 12789940 VZMDHOUTRGCTHE-PBVNKPPYSA-N 413.949 4.507 30 40 HJEB COc1ccc(OCCCC(=O)Nc2ccc(Oc3ccc(CC#N)cc3)nc2)cc1 32915457 NOYYWRHQDXLJAW-UHFFFAOYSA-N 417.465 4.746 30 40 HJEB N#Cc1c(NC(=O)CN2CCCC[C@H]2c2nc3ccccc3s2)sc2c1CCC2 58160579 RLCKKVCUAGKMIU-KRWDZBQOSA-N 422.579 4.884 30 40 HJEB COc1ccc(CN2C(=O)[C@H](C)S/C2=N\N=C\c2cccc3ccccc23)cc1 95471656 JBRJUELXWVVEGY-HDKOPHNOSA-N 403.507 4.702 30 40 HJEB CC1=CC(=O)/C(=C2/C[C@H](c3cn(C4CCCC4)nc3C)Nc3ccccc3N2)C(=O)O1 102444853 BMCJIOJAAKDZOG-VLMSHNLISA-N 418.497 4.559 30 40 HJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccccc1 408750601 PFODXKSMPLOICJ-KSEXSDGBSA-N 412.833 4.677 30 40 HJEB Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@@H](C#N)C3)c12 1645043218 REOGPWLQACWSSX-ZDUSSCGKSA-N 414.387 4.593 30 40 HJEB Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OCc2ccccc2Cl)cc1 1429139 CFSYYAHSSCNTLD-OEAKJJBVSA-N 414.914 4.540 30 40 HJEB CCC[C@H]1CCc2c(sc(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C#N)C1 6936831 IXYYTIRVSISIQX-XIRDDKMYSA-N 400.544 4.910 30 40 HJEB COc1cc(C(=O)/C(=C/c2ccccn2)c2nc3ccccc3o2)cc(OC)c1OC 9422788 DDRQRVVFHUMWEE-VKAVYKQESA-N 416.433 4.672 30 40 HJEB N#Cc1ccc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)cc1Cl 9478372 BRYNOQSKSMYTMU-UHFFFAOYSA-N 419.894 4.677 30 40 HJEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3onc(C)c32)cc1OC 13570704 KRQFQYVBHBSDDZ-UZUQRXQVSA-N 416.477 4.958 30 40 HJEB N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1 24360531 RKPKATYCGUUOBU-UHFFFAOYSA-N 413.546 4.667 30 40 HJEB CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)CCc1nc(-c2ccccc2)no1 26364097 SGSNGSNIZLBBPN-GYHWCHFESA-N 420.538 4.579 30 40 HJEB O=C(/C=C/c1cc2c(cc1Br)OCO2)c1cccc(Br)c1 408982670 YOBVEKIHOCTFQG-SNAWJCMRSA-N 410.061 4.836 30 40 HJEB CCn1cccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409284234 URKGFFBLTKPTKK-UHFFFAOYSA-N 410.399 4.786 30 40 HJEB Cc1ccc(S(=O)(=O)OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 1083812579 VFRMSJVNLNVMIK-UHFFFAOYSA-N 418.277 4.764 30 40 HJEB O=C1CCCC2=C1[C@H](c1cccc(Br)c1)n1nc(-c3ccccc3)nc1N2 723975 XPCWGLJGWYETHV-IBGZPJMESA-N 421.298 4.730 30 40 HJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccs2)sc1C 9271677 RRSMAMHOMXEAKB-INIZCTEOSA-N 414.483 4.743 30 40 HJEB CCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccnc2Cl)cc1 12524383 XCCCFEYZUOSPIO-YYADALCUSA-N 419.868 4.519 30 40 HJEB Cc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2ccc(Cl)cc2C)C(=O)N1C 101651175 SIKRRANROLAKGJ-OLRQPGBRSA-N 401.919 4.547 30 40 HJEB Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@H](C#N)C3)c12 1645043217 REOGPWLQACWSSX-CYBMUJFWSA-N 414.387 4.593 30 40 HJEB COc1ccc(CNc2oc(COc3ccc(Br)cc3)nc2C#N)cc1 2497620 OVQOAGBRQMJRQH-UHFFFAOYSA-N 414.259 4.508 30 40 HJEB CCCCN1C(=O)c2ccc(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)cc2C1=O 3375451 HFOORXOEJNNEEM-UHFFFAOYSA-N 424.456 4.841 30 40 HJEB COc1ccc(OC)c([C@H]2CC(=O)N(c3ccccc3Cl)C3=C2C(=O)CCC3)c1 4944927 CXMQYPQRICFEPZ-MRXNPFEDSA-N 411.885 4.885 30 40 HJEB CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O 5967430 VTNDLSVTEMZDPV-HCGGYXKBSA-N 407.249 4.940 30 40 HJEB O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)S/C(=N\c2ccccc2)N1Cc1ccco1 13546520 DCYFKYBXEOXJIB-DPBNUBQISA-N 405.435 4.992 30 40 HJEB CC[C@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@H]4[C@@H]5CC[C@@H](O5)[C@@H]4C3=O)c2C#N)cc1 17092313 OJTVFWALLWSIAH-OJHQLVFUSA-N 420.534 4.776 30 40 HJEB COc1ccccc1[C@H]1/C(=C(\O)c2ccccc2)C(=O)C(=O)N1c1cccc(Cl)c1 102798561 BBMBNWZEFDTSRW-MRJHHRETSA-N 419.864 4.975 30 40 HJEB CNc1ccc([C@@H]2C[C@]3(C)[C@H](CC[C@]3(O)C(C)=O)[C@@H]3CCC4=CC(=O)CCC4=C23)cc1 256514857 YRFSIKXKDZSLPG-PJTAAJMISA-N 419.565 4.948 30 40 HJEB C=CCOc1ccccc1/C=C1\SC(=S)N(c2cc(C(=O)O)ccc2C)C1=O 5371423 CKTHXLHXRZUVQO-PDGQHHTCSA-N 411.504 4.664 30 40 HJEB CCOc1cc(/C=C2\S/C(=N\c3ccc(Cl)c(Cl)c3)NC2=O)ccc1O 5551282 FBVASBANZXUSPD-PXNMLYILSA-N 409.294 4.989 30 40 HJEB N#Cc1ccc(-c2ccco2)nc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 12250972 NEYHBZZQUHBOOF-UHFFFAOYSA-N 420.519 4.756 30 40 HJEB CC(=O)c1cccc(NC(=O)NCCCNc2nc3c(C)cc(C)cc3cc2C#N)c1 35312787 HXRPXEKYFXRVBO-UHFFFAOYSA-N 415.497 4.550 30 40 HJEB CCCCCCCC1=NN2C(=N)/C(=C/c3ccc(OC)c(OC)c3)C(=O)N=C2S1 100115549 YCQFUYHXDIIOGK-FDXKLOFQSA-N 414.531 4.683 30 40 HJEB CC(=O)C1=C(NCCc2c(C)[nH]c3ccc(C)cc23)C[C@@H](c2ccccc2)CC1=O 100148055 QXGYKXWFAPHPGA-HXUWFJFHSA-N 400.522 4.907 30 40 HJEB C=CCn1c(C)c(/C=C2\SC(=Nc3ccc(C(=O)O)cc3)NC2=O)c2ccccc21 408818145 YAKISQFALQCWGW-MOSHPQCFSA-N 417.490 4.726 30 40 HJEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)ccc1O 408859314 VPHMVROYTYSZPI-MSXFZWOLSA-N 410.495 4.615 30 40 HJEB CCCOc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1OCC 409008272 UXQLDVXPGBQSIO-NDENLUEZSA-N 422.279 4.991 30 40 HJEB C=CCN1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(C)c(C)c2)CC1=O 4910463 WDLWYFSNEMKGCM-FQEVSTJZSA-N 403.526 4.624 30 40 HJEB COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccccc2)c1 13682125 NBANYEMMNOJSAS-HJPURHCSSA-N 416.477 4.958 30 40 HJEB CSc1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc34)CC2)c1 38654433 WRFWLIILFBZEGJ-UHFFFAOYSA-N 402.523 4.683 30 40 HJEB CC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 101621178 BFYOCTQCBOYNJV-MOBKVPTQSA-N 415.420 4.655 30 40 HJEB N#CCOc1ccc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1 106733584 MRCVPCRCKDCDBP-YVLHZVERSA-N 402.834 4.618 30 40 HJEB C=CCn1c(SCc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 107996806 QFJJHDPYGCOWCJ-GOSISDBHSA-N 406.555 4.864 30 40 HJEB C=CCOc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc1 408871832 XTCHJIZDQWTKSY-WQRHYEAKSA-N 400.887 4.805 30 40 HJEB C#CCOc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409404310 PEODNYJUYBNYTQ-UHFFFAOYSA-N 413.864 4.611 30 40 HJEB COc1ccccc1NC(=O)c1sc(NC(=O)c2cccc(F)c2)c(C#N)c1C 838388 YWVLGIKQWLASPZ-UHFFFAOYSA-N 409.442 4.581 30 40 HJEB CC/N=C1/S/C(=C\c2ccc(OCCOc3ccc(C)cc3)cc2)C(=O)N1CC 2174735 HTPHWWNCWDGDBD-RDHMHZQQSA-N 410.539 4.765 30 40 HJEB C=C(C)Cn1c(SCC(=O)OCCCCC)nc2sc3c(c2c1=O)CCCC3 2181959 RAKKNFPLPPJURO-UHFFFAOYSA-N 420.600 4.738 30 40 HJEB Cc1cccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)S2)c1 4491828 BZEXJWYMFNMMLP-XDHOZWIPSA-N 404.447 4.845 30 40 HJEB CC1=C/C(=N\N=C2\N=C(O)[C@H](CC(=O)Nc3ccc(F)cc3)S2)CC(C)(C)C1 4576669 XFPMSOCIFROCLU-WTJYETQFSA-N 402.495 4.705 30 40 HJEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4ccccc4[nH]3)cc2)c1O 4712881 XXSTYGKOHKACHT-YDZHTSKRSA-N 402.410 4.993 30 40 HJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C(C)(C)C)cc1 6781561 WSBNWGHRWGIITI-NRFANRHFSA-N 407.510 4.599 30 40 HJEB CCc1n[nH]c(=S)n1/N=C/c1ccc(OCc2ccc(Br)cc2)cc1 8766355 ZRNBTPVBJZFFLG-RGVLZGJSSA-N 417.332 4.727 30 40 HJEB CC(=O)c1cc(C#N)c(SCC(=O)c2cc(C)n(-c3cccc(F)c3)c2C)nc1C 48332625 DCFGXVJKYNJMOV-UHFFFAOYSA-N 421.497 4.986 30 40 HJEB Cc1noc(C)c1CSCC(=O)N1CCS/C1=N\c1cccc(Cl)c1C 103019276 BAEIHEPGVDLDNS-ZZEZOPTASA-N 409.964 4.750 30 40 HJEB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2Cl)S/C1=N/C1CCCCCC1 103459136 AVIJUDRQIJFQKZ-MBOBHEEDSA-N 407.967 4.711 30 40 HJEB CCCN1C(=O)/C(=C\c2ccc(OCC#N)c(OC)c2)S/C1=N\c1ccccc1 408906658 JOLYUYONAVCWNZ-ADGFTTEDSA-N 407.495 4.612 30 40 HJEB C/N=C1/S/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)N1C 408930203 UAIXYUBNLXRLSK-WZOFUNJYSA-N 417.328 4.560 30 40 HJEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cccn3-c3cccc(C(=O)O)c3)S2)c1 409089614 NHEQIVGZOTXHFY-MOSHPQCFSA-N 417.490 4.684 30 40 HJEB C=C(C)C(=O)OCCN1c2ccccc2C(C)(C)[C@@]12C=Cc1cccc(OC)c1O2 2116518 RUXXUCQFFXYQLX-VWLOTQADSA-N 405.494 4.714 30 40 HJEB biogenic Cc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(O)cc1 4704679 WHIVYNFRBRVEFQ-UDWIEESQSA-N 407.470 4.830 30 40 HJEB CCOc1ccc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)cc1 5551681 RHRBXQTZBOLFCF-WJDWOHSUSA-N 403.301 4.739 30 40 HJEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2OC)C3=O)cc1 5959361 HIJYFQJOXRQWKR-XKZIYDEJSA-N 402.402 4.539 30 40 HJEB biogenic Cn1cnnc1Sc1ccc(/C=C/C(=O)c2cc3ccccc3o2)cc1[N+](=O)[O-] 6861644 JKSGZFFBCGWQSI-SOFGYWHQSA-N 406.423 4.517 30 40 HJEB CN(C)[C@@H](CNC(=O)c1ccccc1Sc1ccccc1C#N)Cc1ccccc1 7983192 SQOKCOZFXBFIFN-OAQYLSRUSA-N 415.562 4.612 30 40 HJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl 8426571 UFEZEBDVNPLXFZ-GOSISDBHSA-N 420.292 4.608 30 40 HJEB N#C[C@H](C(=O)CSc1nnc(-c2ccccc2)o1)c1nc(-c2ccccc2)cs1 32777059 OZPUIEMIGYERIA-MRXNPFEDSA-N 418.503 4.829 30 40 HJEB CCCC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)C1=O 36093494 HYDCBBQJRLGGNY-WLDAGKKMSA-N 410.499 4.619 30 40 HJEB CN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S/C1=N/c1cccc(Cl)c1 100263192 UBBYNBQXHGFSKE-CYNURGJPSA-N 408.310 4.584 30 40 HJEB CO/N=C/C(=N/Nc1ccc(OC)cc1OC)C(=O)c1ccc(-c2ccccc2)cc1 100918969 SPMKBGAZRPPBJU-IGTSRSDRSA-N 417.465 4.654 30 40 HJEB CC(=O)[C@H]1[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@@]21C 118932623 CTHNQUQSBBJQFV-AESZOGSQSA-N 421.375 4.666 30 40 HJEB C[C@H]1C[C@H](C)CN(c2ccc(C(=O)n3cc(C#N)c4ccccc43)cc2[N+](=O)[O-])C1 226362692 SBEXNXOPRFAYAR-HOTGVXAUSA-N 402.454 4.592 30 40 HJEB Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9334130 DVIUSHIVJRYLSY-OAQYLSRUSA-N 418.880 4.822 30 40 HJEB CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)Oc1ccccc1 9482758 SEDGBNNHRLPSFF-FQEVSTJZSA-N 404.510 4.946 30 40 HJEB Cc1cccc(C(C)(C)C)c1NC(=O)[C@@H](C#N)C1=C(Cl)C(=O)c2ccccc2C1=O 17198016 PKRKSUCAMNAULJ-INIZCTEOSA-N 420.896 4.943 30 40 HJEB COc1ccc(-c2c(C#N)c(N)nc3c2c(C)nn3-c2ccc(Cl)cc2)cc1OC 20403692 QVNLKEJYIXGFEU-UHFFFAOYSA-N 419.872 4.520 30 40 HJEB C#CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccccc2C)c2cc(C(C)C)ccc21 32072023 VSVUWTWIIJVCMO-AREMUKBSSA-N 424.504 4.562 30 40 HJEB O=C1ON=C(c2ccccc2)/C1=C\c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 83306129 OBJJYOYEMPZMEZ-XSFVSMFZSA-N 403.821 4.904 30 40 HJEB Cc1cccc(C)c1NC(=O)C[C@H]1S/C(=N/c2nc3ccccc3s2)N(C)C1=O 101649705 NAAJLQMUJNDRDR-VWGHSQMFSA-N 424.551 4.503 30 40 HJEB COc1cccc(NC(=O)CSc2nc3c(c(-c4ccco4)c2C#N)CCCC3)c1 978548 LNURYMHIAKSIKY-UHFFFAOYSA-N 419.506 4.831 30 40 HJEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3c(C)cccc3CC)c2C)C(O)=NC1=S 1153640 GBWWBQJNTBLXBR-CPNJWEJPSA-N 407.539 4.618 30 40 HJEB CC1=C(/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)[C@H](c2ccccc2)N1C 1236242 SFMNJYGIXLKXQK-YQNSVDCASA-N 401.422 4.761 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4)nc3c1[C@@H]2c1ccccc1 2418043 KSPXDCQJXKRKJV-HXUWFJFHSA-N 422.488 4.959 30 40 HJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2sc(CC)cc2c1=O 2652328 MZIFMPAZMAPMLR-UHFFFAOYSA-N 413.568 4.554 30 40 HJEB CC(C)CCn1nc(C(=O)Nc2sc3c(c2C#N)CCCC3)c2ccccc2c1=O 2657067 ZCDUFZUXSGAJAR-UHFFFAOYSA-N 420.538 4.507 30 40 HJEB O=C1C2=C(Nc3nc(C(F)(F)F)nn3[C@H]2c2ccc(Cl)cc2)c2ccccc21 3305557 VESCKOSDWGFZCO-HNNXBMFYSA-N 402.763 4.573 30 40 HJEB N#Cc1ccc(CSc2nnc(NC(=O)Cc3c(F)cccc3Cl)s2)cc1 3341870 IZQAWZMQTGJSJG-UHFFFAOYSA-N 418.906 4.676 30 40 HJEB N#Cc1c(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)sc2c1CCC2 3347924 YZYAACHOQJPHSX-UHFFFAOYSA-N 417.865 4.906 30 40 HJEB COCCN1C(=O)/C(=C\c2cccc(C(F)(F)F)c2)S/C1=N\c1ccccc1 5660838 AJHBCIDKOXWEBH-CYOLXVTKSA-N 406.429 4.956 30 40 HJEB Cc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)c(C)c1 12447036 LOSSGCFCQWOCRY-SGEDCAFJSA-N 424.548 4.551 30 40 HJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1cc(Cl)ccc1C 17242448 BBFIEANMAPLZGO-YQMDHOPXSA-N 413.930 4.795 30 40 HJEB Cc1nn(Cc2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)O2 18196546 GSCSHJDQQYQQTD-QFIPXVFZSA-N 415.449 4.679 30 40 HJEB COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN(C)CCC#N)C=C3C)o2)cc1 30883254 MDTAKWQDZNHLQI-FUDKSRODSA-N 422.573 4.988 30 40 HJEB biogenic,in-vitro Cc1ccc(/N=C2/S[C@H](CC(=O)Nc3cccc(Cl)c3C)C(=O)N2C)cc1C 54979080 PUCFPGOKHIAEIW-QCLNCQLRSA-N 415.946 4.855 30 40 HJEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2cc(C)n(-c3ccccc3)c2C)C1=O 408871077 VULMMZZEJXGGIL-KQWNVCNZSA-N 412.489 4.971 30 40 HJEB CC/N=C1/S/C(=C/c2ccc(OCc3ccccc3F)c(OC)c2)C(=O)N1CC 408930108 SERDTBMGYSAFMR-ATAQLJSPSA-N 414.502 4.725 30 40 HJEB CN1C(=O)/C(=C\c2cccc(Cl)c2Cl)S/C1=N\c1cccc(C(=O)O)c1 409051162 BAOIATADGHILFL-VMRLKROVSA-N 407.278 4.925 30 40 HJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OC 409297403 KMVVDAUOKGLLAH-UHFFFAOYSA-N 405.498 4.734 30 40 HJEB N#Cc1ccnc(Nc2nc([C@@H]3CCCN3Cc3ccc4[nH]ccc4c3)cs2)c1 585294431 FJCUNTZIWUFDRO-FQEVSTJZSA-N 400.511 4.972 30 40 HJEB Cc1cccc(/N=C2\C=C(N3CCOCC3)c3noc4c3c2c(O)c2ccccc24)c1 1302693 ZTOTYFCNFOXFED-LGUFXXKBSA-N 411.461 4.803 30 40 HJEB COc1ccc(C(=O)C[n+]2c3n(c4ccc(C(F)(F)F)cc42)CCCCC3)cc1 3211422 FDNFCLFWWCVLAH-UHFFFAOYSA-N 403.424 4.566 30 40 HJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(O)c1 4818515 LHWHTHPHLLMGFB-ZHRRBRCNSA-N 423.534 4.769 30 40 HJEB C[C@@H]1CCCN(CN2C(=O)/C(=N\c3ccccc3)c3cc(Br)ccc32)C1 13943987 DGMDWOUSFYYGAU-LYLVPTPKSA-N 412.331 4.606 30 40 HJEB Cc1ccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccc(Cl)cc3)n2)cc1C 15859815 LVLFUMLKOBULIR-UHFFFAOYSA-N 424.913 4.722 30 40 HJEB O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccccc2)S/C1=N/c1ccccc1 17220311 RYNTVPPOIBSTDL-KCBWDOQGSA-N 413.502 4.565 30 40 HJEB C=CCOc1ccc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1CC=C 59136361 MUBYPMRXOWBFFZ-SAPNQHFASA-N 422.481 4.791 30 40 HJEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(C2CCCC2)C1=O)Nc1ccccc1F 105757185 PNMNTTCESVTIDL-MAVBTGMRSA-N 411.502 4.729 30 40 HJEB CCOc1ccc(N=C2S/C(=C\c3ccc(N4CCCC4)cc3)C(=O)N2C)cc1 408961429 SURDWWNZMBCGTJ-NXZXOXKRSA-N 407.539 4.919 30 40 HJEB COc1ccc(/C=N/Nc2nc(-c3ccccc3F)nc3ccccc23)cc1OC 5024714 UCBPZMXEXIMDAH-AFUMVMLFSA-N 402.429 4.899 30 40 HJEB CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@@H](C)C1 5701849 STBHQAWDISKHEI-ZHALLVOQSA-N 408.546 4.699 30 40 HJEB C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@@H](C)Oc1cccc(C)c1 7780923 FGKMRUDEJBVLIH-MRXNPFEDSA-N 411.889 4.681 30 40 HJEB C=CCN(C(=O)CCNC(C)=O)c1nc(-c2ccc(-c3ccccc3)cc2)cs1 14189953 VWWMTQYLZIMNNW-UHFFFAOYSA-N 405.523 4.522 30 40 HJEB COc1ccc(/N=C/c2cc(Br)cc(OC)c2O)cc1Br 16226577 KCTFOKXAPGJVAK-QGMBQPNBSA-N 415.081 4.685 30 40 HJEB Cc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C)nn2[C@H]3c2cc(F)cc(F)c2)c1 18222439 UOKMLRRJXCYBRS-NYHFZMIOSA-N 406.436 4.589 30 40 HJEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](C)CC2=O)N1 26456714 YGERFESBVITEGC-DMZKTXOQSA-N 421.928 4.896 30 40 HJEB CC(C)Cc1ccc(C#N)c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)n1 215734498 MLBLZTUUCUKOEG-UHFFFAOYSA-N 409.433 4.781 30 40 HJEB C=CCN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 224745287 SRCWHSMCXXBXHO-UHFFFAOYSA-N 410.451 4.768 30 40 HJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cccc(Cl)c1 409078741 CUIOSBNQQKEUBP-FQFCRJGYSA-N 412.876 4.566 30 40 HJEB CN(C)c1ccc([C@@H](CNC(=O)c2ccc(C#N)cc2)c2c[nH]c3ccccc23)cc1 2653350 WHXKFLYJKZTGTN-HSZRJFAPSA-N 408.505 4.667 30 40 HJEB aggregator C[C@@H](Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)/C=C/N(C)C 5528673 RMCUCRSMTVLFCC-MMQHEFTJSA-N 412.839 4.756 30 40 HJEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/C=C/c1ccccc1 6889611 IAKQGRZGIHBOTE-AMKVPRJKSA-N 404.469 4.578 30 40 HJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2)cc1C 26779485 QKQJSMYQQCFFKL-JOCHJYFZSA-N 414.461 4.572 30 40 HJEB C=CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nnc1C1CC1 36229488 ZUVBZZBPCFLVOR-UHFFFAOYSA-N 414.556 4.775 30 40 HJEB N#Cc1ccc(CSCC(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)cc1 40128493 BNKJSZASJCLOCN-SFHVURJKSA-N 423.563 4.613 30 40 HJEB CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12 59433359 LTDNKSWNPMVSCE-ZOVQAKDCSA-N 404.469 4.519 30 40 HJEB CCOc1cc(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)ccc1O 100872488 XCCWCYKWEIHPIO-OQLLNIDSSA-N 409.294 4.989 30 40 HJEB CCOC#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118925473 NVZIONCOHRROKP-YFZYAMFLSA-N 402.575 4.689 30 40 HJEB C#CCOc1c(Cl)cc(-c2c(-c3ccccc3)cnc(N)c2C#N)cc1OCC 408817138 VEKDJMFPAWSZFH-UHFFFAOYSA-N 403.869 4.934 30 40 HJEB Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(N(C)C)cc1 408930954 FIEBCBXKYZMXFS-NLRVBDNBSA-N 402.542 4.747 30 40 HJEB CCOC(=O)c1c(/N=C/c2ccc([N+](=O)[O-])cc2Br)sc(C)c1C 652766 SYXXWWWFVAGWMS-QGMBQPNBSA-N 411.277 4.963 30 40 HJEB CCc1cccc(CC)c1/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2Cl)S1 7127011 UKFHYCFBLJALNL-QGZVFWFLSA-N 415.946 4.713 30 40 HJEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3onc(C)c32)cc1OC 13570702 KRQFQYVBHBSDDZ-HXOBKFHXSA-N 416.477 4.958 30 40 HJEB CN(C)c1ccc([C@H](CNc2oc(-c3ccc(Cl)cc3)nc2C#N)N(C)C)cc1 27991478 KLMIWHDHSZLULX-FQEVSTJZSA-N 409.921 4.647 30 40 HJEB Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)c1cc2c(C)nn(C)c2s1 32873607 JGPDXAQBDKBWMH-ZZEZOPTASA-N 404.948 4.782 30 40 HJEB COc1ccc(NC(=S)NCCCNc2nc3c(C)cc(C)cc3cc2C#N)cc1 35312812 MKGYMIUWGHPTCO-UHFFFAOYSA-N 419.554 4.521 30 40 HJEB N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCN(Cc2ccccc2)CC1 54360538 VWRUTTBUJVEWFW-UHFFFAOYSA-N 408.505 4.612 30 40 HJEB Cc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)c3cccc(C#N)c3)CC2)c1 96183745 NBSGTWLFHANVGK-SANMLTNESA-N 409.533 4.723 30 40 HJEB Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(C(=O)c1cccs1)[C@H]1CCCCN21 102353649 IDMGGRDKWDCZOA-OFNKIYASSA-N 402.523 4.550 30 40 HJEB C=CCN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)cc1 224861262 UXVQPOQZMWNWKT-UHFFFAOYSA-N 405.825 4.749 30 40 HJEB C=CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1 408875738 KLWGENTUYOYAHO-UHFFFAOYSA-N 424.456 4.835 30 40 HJEB CCCOc1c(I)cc(/C=N\Nc2ccccc2)cc1OCC 409063002 FGZCFYQWHBUODA-MOSHPQCFSA-N 424.282 4.925 30 40 HJEB Cc1nc(C#N)c(N2CCC(c3nc(-c4ccc(Cl)cc4Cl)no3)CC2)o1 572562289 DYPDGFFWNPAJPC-UHFFFAOYSA-N 404.257 4.596 30 40 HJEB C=CCn1c(Sc2ncnc3sc4c(c23)CC[C@H](C)C4)nnc1-c1ccncc1 1016669 KEOBACJRSNUSFF-ZDUSSCGKSA-N 420.567 4.807 30 40 HJEB COc1cc(Cl)cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O 6274844 CIBTWVFNJXIWBM-BHGWPJFGSA-N 414.811 4.660 30 40 HJEB N#Cc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 6637538 GLUSLJJPAVMTRO-UHFFFAOYSA-N 406.825 4.799 30 40 HJEB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)c1ccc(C#N)cc1)oc1ccccc12 6637946 ZWYZBKQQLMAUBQ-AWEZNQCLSA-N 414.417 4.650 30 40 HJEB CCOc1c(I)cc(/C=C/C(=O)c2ccccc2)cc1OC 408619756 HGLGRNJUEFOUJW-MDZDMXLPSA-N 408.235 4.595 30 40 HJEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cccnc4)c3C)S2)c1 408785088 XZFWPAKXTZWZTC-MTJSOVHGSA-N 402.523 4.998 30 40 HJEB CCN(CC)c1ccc([N+](=O)[O-])cc1/C=C1\SC(=Nc2ccc(C)cc2C)NC1=O 408996369 HUDSYIMGLWKNKN-MOSHPQCFSA-N 424.526 4.949 30 40 HJEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1cccc([N+](=O)[O-])c1 409102700 TUICPUVGHUJWFZ-YSURURNPSA-N 403.364 4.862 30 40 HJEB O=C(Nc1ccccc1)[C@H]1CC(=O)N(c2ccccc2)/C(=N/c2ccccc2)S1 2406254 ZFGSXLKMIRDNKY-KHUIZHDGSA-N 401.491 4.852 30 40 HJEB C=CCn1c(C)cc(C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c1C 4766970 ZQPHBVPZVSGUCU-UHFFFAOYSA-N 401.677 4.686 30 40 HJEB C=CCn1c(C)cc(C(=O)CSc2nnc(COc3ccccc3Cl)o2)c1C 12675766 WKSKWDUWHFBYAJ-UHFFFAOYSA-N 417.918 4.881 30 40 HJEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccncc1 36254034 GDHMEOXTIRZQRN-SRDOKRBCSA-N 416.521 4.785 30 40 HJEB CC(C)CCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccnc1 44973579 WOUCJRISLOXHGX-QGZVFWFLSA-N 423.586 4.793 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C)c5C)CC4)[C@H]3C[C@H]12 61992900 WYKBPXVYLIHAHZ-OGKTUHGLSA-N 422.613 4.740 30 40 HJEB biogenic Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 104105551 QRAXTPHCONDCSB-MRJHHRETSA-N 414.417 4.530 30 40 HJEB Cc1ccc[n+](CC(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1 118930396 FPZUNWNXFYKEAJ-VNKNBEBWSA-N 408.606 4.792 30 40 HJEB CC1=NOC(=O)/C1=C/c1cc(Cl)ccc1OCc1ccc(Br)cc1 408935871 DZMODLKVBAMBIA-CXUHLZMHSA-N 406.663 4.998 30 40 HJEB N#CCOc1cccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1 409092761 WKWLOJKVAXJKRV-WGARJPEWSA-N 419.506 4.803 30 40 HJEB N#Cc1ccsc1C(=O)Nc1ccc(Oc2cccc(Br)c2)nc1 503338450 YYCOTUJJKKOTQP-UHFFFAOYSA-N 400.257 4.822 30 40 HJEB O=C(Nc1cc(C(F)(F)F)ccn1)c1cnn(-c2cccc(F)c2)c1C(F)(F)F 1521204774 PAFGRORSJJZFMR-UHFFFAOYSA-N 418.272 4.696 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1ccc(C)cc1 5478020 SJXYFSMHRFSVFA-UHFFFAOYSA-N 408.527 4.569 30 40 HJEB CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 6419773 XEHIUXBERIQDFA-SFHVURJKSA-N 414.845 4.627 30 40 HJEB CC(=O)/N=C1\NC(=O)/C(=C\c2cc(Cl)ccc2OCc2ccc(Cl)cc2)S1 16157578 VXIBLCVIGYUNIL-RQZCQDPDSA-N 421.305 4.679 30 40 HJEB C[C@H]1CCCN(CN2C(=O)/C(=N\c3cccc(C(F)(F)F)c3)c3ccccc32)C1 27838933 LPRKJRQPJHJQEV-FCQRAFMMSA-N 401.432 4.862 30 40 HJEB COc1ccc2[nH]cc(C(=O)C3=Cc4cc(OC)c(OC)cc4CC(C)(C)N3C)c2c1 62001642 QZJIIPACEATVGX-UHFFFAOYSA-N 420.509 4.684 30 40 HJEB biogenic C[C@H](O/N=C(/N)c1cccc(Cl)c1)c1nc(-c2cccc(C(F)(F)F)c2)no1 72305377 BHAYAYRVQPHWAJ-JTQLQIEISA-N 410.783 4.807 30 40 HJEB CC1(C)CC2=C(/C(=N/Nc3ccccc3)C1)[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]([N+](=O)[O-])O2 100929257 JGJYXNZHKWDLBN-YIOZOHNNSA-N 422.441 4.854 30 40 HJEB O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2)/C1=C(\O)c1cc2ccccc2o1 102803602 LGZJUEFJRWHYJE-SELCWUDQSA-N 402.431 4.516 30 40 HJEB CCOc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(I)c1OC 408691529 CEFXFHCKPRIUNC-JXMROGBWSA-N 422.262 4.903 30 40 HJEB O=C1CSC(=S)N1/N=C/c1cn(Cc2ccc(F)cc2Cl)c2ccccc12 409332896 SELBNHQSHSCXAO-GZIVZEMBSA-N 417.918 4.676 30 40 HJEB CCCCn1cc(CN2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)c(C)n1 585294471 GDAQTVWYWCMCLM-HXUWFJFHSA-N 421.574 4.796 30 40 HJEB COc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)CC(C)(C)CC2=O)cc1 1463428 DIRJVRPCQAPXOD-UHFFFAOYSA-N 400.478 4.890 30 40 HJEB Cc1cc(N2CCN(c3cccc(Cl)c3)CC2)n2c(nc3ccccc32)c1C#N 1472952 ZCVGYJGTZKJWSV-UHFFFAOYSA-N 401.901 4.648 30 40 HJEB COc1cccc(-c2nc3n(n2)[C@H](c2ccccc2Cl)C2=C(CCCC2=O)N3)c1 4279839 QUSALJBTUQAJLG-HXUWFJFHSA-N 406.873 4.629 30 40 HJEB O=S(=O)(c1ccc(Cl)c(/N=C/c2ccc(F)c(F)c2)c1)N1CCCCCC1 4964339 UJIPAPASAUHITH-YDZHTSKRSA-N 412.889 4.934 30 40 HJEB Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)n1 8133198 KGKLEEBYGKZWJA-UHFFFAOYSA-N 409.511 4.733 30 40 HJEB CC(=O)[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N12 13471503 AKYFQVUHKRLVQW-PWRODBHTSA-N 408.288 4.984 30 40 HJEB COc1cc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3onc(C)c32)ccc1O 13552459 JZLUKWHBONMASN-OPAMFIHVSA-N 402.450 4.655 30 40 HJEB CCOc1cc2c(cc1/C=C1/S/C(=N\c3cc(Cl)ccc3C)NC1=O)OCO2 18254923 JVSUCIOYUFXSMF-CNHKJKLMSA-N 416.886 4.667 30 40 HJEB Cc1csc(-c2s/c(=N/C(=N/c3ccccc3)c3ccccc3)n(C)c2N)n1 102478851 ISLCNNGCVNOQCJ-GSAKHSNSSA-N 405.552 4.780 30 40 HJEB O=C1/C(=N\Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2N1C1CSC1 223737778 SIZUJECTKJXRSD-JWGURIENSA-N 412.729 4.925 30 40 HJEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(N3CCCCC3)o2)S1 408863750 PPGQTMLVEQJFRA-ATVHPVEESA-N 417.918 4.824 30 40 HJEB COC(=O)c1cccc(/N=C/c2ccccc2OCc2ccc(C(=O)O)cc2)c1C 408959713 DPWGLXHPGCWUHT-AFUMVMLFSA-N 403.434 4.809 30 40 HJEB O=C1SC(c2cc(I)ccc2Cl)=N/C1=C/c1ccco1 1022625 UNVNGZOHVWOEBJ-KPKJPENVSA-N 415.639 4.599 30 40 HJEB CCCCCCCNC(=O)c1c(N)n(-c2ccc(F)cc2)c2nc3ccccc3nc12 2394930 KKGNYBBLHBVPJY-UHFFFAOYSA-N 419.504 4.995 30 40 HJEB CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2cccc(Br)c2)NC(=O)N1 5864085 ASRZMFITXXJFBI-INIZCTEOSA-N 405.679 4.613 30 40 HJEB C[C@H](C(=O)c1ccc(Cl)cc1)[n+]1cc(Br)cc(Br)c1 6491534 YVONTYBABGDGNJ-SECBINFHSA-N 404.509 4.596 30 40 HJEB COc1cc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3onc(C)c32)ccc1O 13552454 JZLUKWHBONMASN-AOMKIAJQSA-N 402.450 4.655 30 40 HJEB CCOc1cc(/C=N/Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)ccc1O 13656186 FMMCMMLVNWOFPC-WSDLNYQXSA-N 410.499 4.627 30 40 HJEB COc1cc(C(=O)Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc(OC)c1OC 33701470 WHXLPUPNELYISP-NTEUORMPSA-N 418.445 4.828 30 40 HJEB COC(=O)C[C@H](O)CC(=O)/C=C\c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C 98089895 KYRVMHRSMHMKAP-GHYICZDASA-N 423.484 4.925 30 40 HJEB Cc1ccc(Cl)cc1NC(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F 101510600 OHIOLJDNUBHFKN-GFCCVEGCSA-N 415.639 4.782 30 40 HJEB C=CCn1c(C)c(/C=C2\SC(=Nc3cccc([N+](=O)[O-])c3)NC2=O)c2ccccc21 408806674 AXNLXUDINATROO-MOSHPQCFSA-N 418.478 4.936 30 40 HJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3ccccc3F)cc2)c([N+](=O)[O-])c1 408879824 HIRNPLYPKGHCRX-WSDLNYQXSA-N 410.361 4.667 30 40 HJEB Cc1nc(N)c(C#N)c(-c2ccc(Br)c([N+](=O)[O-])c2)c1-c1ccccc1 408980885 UAEBTWRYICJJCN-UHFFFAOYSA-N 409.243 4.849 30 40 HJEB N#Cc1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)o2)cc1 409171520 CWKFGBQKTLJJFT-SRZZPIQSSA-N 411.442 4.926 30 40 HJEB CC(C)Cc1nc([C@H](C#N)c2cccc(Cl)c2)c2nnn(Cc3ccccc3)c2n1 4985517 UUPIJQOSSUAJCF-LJQANCHMSA-N 416.916 4.777 30 40 HJEB CSc1nc2n(n1)[C@@H](c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2 8843461 DJHBCZWCJZOXPQ-HNNXBMFYSA-N 408.449 4.677 30 40 HJEB CCOc1ccc(/C=C2\SC(=S)N(/N=C/c3ccc(OCC)cc3)C2=O)cc1 9233544 LTTHJIGQTMXLPX-JWZHWXDPSA-N 412.536 4.719 30 40 HJEB C[C@@H]1CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=N[C@@H]2c1cc(F)cc(F)c1 9358998 DTFOMFTZVYEQSW-PRWKNARSSA-N 424.476 4.940 30 40 HJEB CCOc1ccc(-n2c(SCC#N)nnc2-c2ccc(Br)cc2)cc1 9402827 NBSUYCWDLGIURI-UHFFFAOYSA-N 415.316 4.711 30 40 HJEB CN(C)c1ccc(-n2cccc2/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1 18272445 HYFLVSPHVAORHO-XSFVSMFZSA-N 406.486 4.574 30 40 HJEB CCSc1nc2n(n1)[C@H](c1ccc(N(CC)CC)cc1)C1=C(C[C@@H](C)CC1=O)N2 22608461 JOJIMGWJKSSTAF-JLTOFOAXSA-N 411.575 4.504 30 40 HJEB COc1ccc(-c2nc(SCc3c(F)cccc3Cl)nc(O)c2C#N)cc1 54749242 VIHKJCFUNYHDSW-UHFFFAOYSA-N 401.850 4.814 30 40 HJEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3cccc(C(=O)OC)c3)c2C)cc1 100212049 MNEDSALFRIIHGA-MFKUBSTISA-N 404.466 4.808 30 40 HJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1OC 408964749 ZQJYZVGJZMEIGA-VBKFSLOCSA-N 402.372 4.609 30 40 HJEB C=CCOc1ccc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1OCC 409196542 VYCAEZUVXAEASZ-CPNJWEJPSA-N 414.552 4.606 30 40 HJEB C=CCn1c(SCc2cc(=O)oc3cc(C)c(C)cc23)nc2ccccc2c1=O 2644222 GIOYWIXJOFJMNR-UHFFFAOYSA-N 404.491 4.598 30 40 HJEB COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1cccc(Cl)c1 2792259 XJYHFLPFEWVSPI-LSFURLLWSA-N 424.860 4.628 30 40 HJEB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)c1 4168854 DLQPEEYFZYJDAZ-HSZRJFAPSA-N 402.494 4.610 30 40 HJEB COc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 5143666 YKJLCLBREHLCOU-HNNXBMFYSA-N 417.421 4.548 30 40 HJEB N#CCCn1c(SCc2cc3c(cc2Br)OCO3)nc2ccccc21 9635237 XPTXTDVAIDSHOJ-UHFFFAOYSA-N 416.300 4.733 30 40 HJEB C#CCOc1cccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)c1 15082798 BMFNDGADZNVIFU-QGZVFWFLSA-N 421.449 4.739 30 40 HJEB C[C@H]1C[C@@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2cn(C)c4ccccc24)C3=O)C1 28182435 IHGLGZSYDZUANB-YXMPVBMLSA-N 416.521 4.978 30 40 HJEB CCc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@H]2c2cccs2)s1 36611914 UNHQNCMGEOZVJS-ZDUSSCGKSA-N 410.446 4.678 30 40 HJEB O=C1[C@H](Cc2ccccc2)S/C(=N\N=C\c2ccccc2)N1[C@H]1C[C@@H]2CC[C@@H]1C2 100925591 GRQBEHXCOLDOCW-UNLIYCNZSA-N 403.551 4.752 30 40 HJEB CCCCCCCCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccccc1OCC 101284756 PMYIXURBXSNRTE-OAQYLSRUSA-N 412.534 4.869 30 40 HJEB Cc1ccccc1/N=C1/S[C@H](CC(=O)Nc2ccc(Cl)cc2C)C(=O)N1C 101651177 SIKRRANROLAKGJ-LRWZUSMTSA-N 401.919 4.547 30 40 HJEB CCc1nnc(S)n1/N=C/c1ccc(OCc2cccc3ccccc23)c(OC)c1 408867318 KJMGYUSQASQTFR-ZVHZXABRSA-N 418.522 4.752 30 40 HJEB CCOc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)ccc1OCC#N 409335164 ZBTGFOWWNAJZRT-QGOAFFKASA-N 402.541 4.522 30 40 HJEB COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)ccc1OCc1cccc(F)c1 409379068 VAWOASISRQKNHG-WGARJPEWSA-N 422.456 4.711 30 40 HJEB N#Cc1ccc(Nc2cccc(C3CCN(Cc4cc5ccccc5[nH]4)CC3)n2)cn1 585294486 RYOCWWGLAWEJHB-UHFFFAOYSA-N 408.509 4.953 30 40 HJEB CC/N=C1/S[C@H](CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C1CCCC1 986991 JLTBFHFYLXXLLB-GALDBLJUSA-N 414.358 4.585 30 40 HJEB Cn1c(SCc2ccc(-c3snc(Cl)c3C#N)cc2)nnc1C(F)(F)F 2380513 JNJJITDCEOLRJW-UHFFFAOYSA-N 415.853 4.775 30 40 HJEB COc1ccccc1/C=C/C=C1\Oc2cc(OCC(=O)OC(C)(C)C)ccc2C1=O 5252714 QKYCXKRZXFUIDN-STHZRTOGSA-N 408.450 4.588 30 40 HJEB N#Cc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 6496377 IQKFLGROZQSRQM-BWWMBTDCSA-N 410.860 4.608 30 40 HJEB Cc1ccc(C[C@H](C#N)OC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1 6541681 ALWFUCQFQYUQQY-LJQANCHMSA-N 401.491 4.996 30 40 HJEB N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccccc1 19830865 VJMQKOCZSBMLQK-UHFFFAOYSA-N 404.882 4.884 30 40 HJEB Cc1occc1-c1nnc(SCC(=O)[C@@H](C#N)c2nc(-c3ccccc3)cs2)o1 26033730 BFAANTPTDTWBLU-OAHLLOKOSA-N 422.491 4.730 30 40 HJEB COc1ccc(N2C(=O)/C(=C/c3ccc(OCC#N)cc3)SC2=S)cc1Cl 60512726 SLAGIVNILRYSMX-YVLHZVERSA-N 416.911 4.657 30 40 HJEB C=CCn1c(SCc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 107807847 UEKPAGABZADPOI-GOSISDBHSA-N 406.555 4.864 30 40 HJEB C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OC)c1OCC 409076203 ZMQKXKKUCLPZFL-UHFFFAOYSA-N 407.510 4.523 30 40 HJEB C=CCc1cc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)cc(OC)c1O 409212703 RYYBIAWKOBDGMQ-PDGQHHTCSA-N 413.520 4.544 30 40 HJEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](C)CC2=O)N1 4944131 OSVSSNQVKQUWLM-ZSEKCTLFSA-N 407.901 4.588 30 40 HJEB CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@H]2c1cccc(F)c1 9332027 ZMCOZEBHXBMRDZ-FQEVSTJZSA-N 404.445 4.723 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4cccc(OC)c4)ccc3C2=O)cc1 12859616 FLKXEKSIKIHGEO-UUYOSTAYSA-N 402.402 4.539 30 40 HJEB biogenic C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1cc2ccccc2o1 15019329 JYHLPZISHSGVEE-NVXWUHKLSA-N 410.543 4.664 30 40 HJEB Cc1ccc([C@H](CNc2oc(-c3ccc(Cl)cc3)nc2C#N)N2CCOCC2)cc1 27793525 PNZNJXHZMBIXBM-NRFANRHFSA-N 422.916 4.661 30 40 HJEB Cc1ccc(-c2n[nH]c(/N=C(\O)CCn3c(-c4cccc(C)c4)n[nH]c3=S)n2)cc1 28855845 PAODDCHEBPSYRF-UHFFFAOYSA-N 419.514 4.688 30 40 HJEB Cc1ccc(C)c(NC(=S)NCCNc2nc3c(C)cc(C)cc3cc2C#N)c1 35312865 MJTOLOUUYFJUSM-UHFFFAOYSA-N 403.555 4.739 30 40 HJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccn2)cc1 104175320 RLTDMMQSSXFOHH-YDJIHCHBSA-N 404.853 4.670 30 40 HJEB N#Cc1ccc(C[C@H](c2nc3ccccc3s2)S(=O)(=O)c2ccccc2)cc1 3318498 SOOUPRQWDOZMHQ-OAQYLSRUSA-N 404.516 4.926 30 40 HJEB Cc1cccc(C)c1Nc1nnc(SCC(=O)Nc2sccc2C#N)s1 3364572 HXGOUNLWPDIFIF-UHFFFAOYSA-N 401.542 4.563 30 40 HJEB aggregator C/C(=N\Nc1ncc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)s1)c1ccccc1 4575321 KLEPKQOLAOESNX-WSDLNYQXSA-N 406.423 4.661 30 40 HJEB CC(=O)OCCN(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1 5313887 XSTSGWJEOIPFED-GHVJWSGMSA-N 415.837 4.947 30 40 HJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2)cc1 8901763 VZWRLSYMBAHAHM-LJQANCHMSA-N 420.490 4.551 30 40 HJEB CCOc1ccc(Oc2ccccc2NCC(=O)Nc2ccc(CC#N)cc2)cc1 9314833 QFEUKAFCENNPMG-UHFFFAOYSA-N 401.466 4.994 30 40 HJEB Cc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1 20575599 LJRGLEAOFFCECB-UYRXBGFRSA-N 410.520 4.543 30 40 HJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C)cc1 35164368 VGVKBHMTYWAFOW-QFIPXVFZSA-N 400.563 4.572 30 40 HJEB Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc21 108503579 JZVMMZVXHKJBEB-HAHYTKDRSA-N 423.516 4.529 30 40 HJEB CC[C@@H](C)N1C(=O)/C(=C\c2ccc(OCC(=O)O)cc2)S/C1=N\c1ccc(C)cc1 408908673 AWWJAPVYNRXFFF-NKFDIFHQSA-N 424.522 4.861 30 40 HJEB CCCCCCCCN/C=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C(F)(F)F 3663476 QIZUTEHWFXLIEC-DTQAZKPQSA-N 412.412 4.694 30 40 HJEB C=CCOc1ccc(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc1 4185240 YCTJEJICJBFXKW-UHFFFAOYSA-N 401.488 4.787 30 40 HJEB Cc1ccc(C[C@@H](C#N)Sc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1 7427831 CDWUIGCWYLSJRG-QFIPXVFZSA-N 411.534 4.924 30 40 HJEB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)c3ccc(O[C@H](C)C(=O)O)cc3)c2C)cc1 16390695 NWOHYJNTHGDUBB-JKIKYLSZSA-N 418.493 4.605 30 40 HJEB CCSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc3c(c2)CCC3)o1 36611329 NYJODICXFIQLGK-FOKLQQMPSA-N 418.469 4.871 30 40 HJEB C#CCN1C(=O)/C(=N/Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c2ccccc21 100322580 ZCYOVWMWBCEDDG-BUVRLJJBSA-N 412.198 4.808 30 40 HJEB Cc1ccc(Cn2cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c3ccccc32)cc1 101026979 GEYKRQBKMMVXTK-ZRFOIQHASA-N 423.516 4.529 30 40 HJEB CCCN1C(=O)N/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc23)C1=O 409220476 AHLVBZHEJIYYNS-HYARGMPZSA-N 411.461 4.593 30 40 HJEB COc1ccc(CN2C(=O)[C@](C#N)(Nc3ccccc3)c3ccc(Cl)cc32)cc1 2362797594 QLNGAHMRUSXDPN-HSZRJFAPSA-N 403.869 4.726 30 40 HJEB CCOC(=O)[C@H]1C(=O)C=C(Nc2ccccc2C(F)(F)F)C[C@@H]1c1ccccc1 1079972 SKBWNLSKIXYEJF-OXQOHEQNSA-N 403.400 4.937 30 40 HJEB COc1ccc2oc(=O)c(C(=O)Nc3sc(=S)c4c(c3C#N)CCCC4)cc2c1 1792347 YJOFTKWFIMUFIV-UHFFFAOYSA-N 424.503 4.595 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3cccc(Cl)c3)nn1[C@@H]2c1cccc(O)c1 4279874 GKAMSKIZCAFNCG-HXUWFJFHSA-N 420.900 4.962 30 40 HJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccs1 4629631 FLYDDJMRRSCMOJ-SFHVURJKSA-N 419.930 4.795 30 40 HJEB COC(=O)[C@H]1C2=C(C(=O)CC1(C)C)[C@H](c1cccnc1)c1c(ccc3ccccc13)N2 4708018 XIHBLSKXRGYKBR-NFBKMPQASA-N 412.489 4.835 30 40 HJEB C(=N\Nc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)\c1c[nH]c2ccccc12 4729031 OQABEZWYVAWSBZ-DICXZTSXSA-N 417.476 4.955 30 40 HJEB CCCC[C@@H]1S/C(=N/N=C/c2cccs2)N(Cc2ccc(OC)cc2)C1=O 5047244 UYSLOHMVNMXYIO-VZZUUUIUSA-N 401.557 4.781 30 40 HJEB C[C@@H](NC(=O)CS/C(=N/C#N)Nc1ccccc1F)C12CC3CC(CC(C3)C1)C2 6468813 RPFIEXACEQOWAZ-XSXQVXRUSA-N 414.550 4.529 30 40 HJEB Cc1cccc(/N=C(\S)N(CCN(C)C)Cc2cc3cc(C)cc(C)c3nc2O)c1 8686782 ZADSNUOSVPGFAH-UHFFFAOYSA-N 422.598 4.847 30 40 HJEB C=CCOc1c(Br)cc(/C=N/NCc2ccccc2Cl)cc1OC 8811879 KQICFUSCUSYSMS-SRZZPIQSSA-N 409.711 4.800 30 40 HJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccc(Cl)cc1Cl)n1ncnc1N2 9484316 JZGRSAPJZIHJLT-YPMLDQLKSA-N 401.253 4.594 30 40 HJEB C=CCc1ccccc1OCCn1c([C@H](C)NC(=O)c2ccco2)nc2ccccc21 11667254 QGABOLSVFBIZKQ-SFHVURJKSA-N 415.493 4.928 30 40 HJEB CCNc1c(N/C(O)=N/c2ccccc2Br)c(=O)oc2ccccc12 28048751 YTUZAZLICSYTIF-UHFFFAOYSA-N 402.248 4.645 30 40 HJEB CC(C)Cn1ccc2cc(NC(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)ccc21 58342312 WFDZCEVAQYWONR-UHFFFAOYSA-N 415.541 4.519 30 40 HJEB CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 59433453 CLYUPQQTYBSGMO-AYIBLLACSA-N 404.469 4.519 30 40 HJEB COCc1cc(C)nc(N/N=C/c2cc(C)n(-c3ccc(Cl)cc3)c2C)c1C#N 59433729 DAKSAYIUVBGOQH-BRJLIKDPSA-N 407.905 4.915 30 40 HJEB Cc1ccnn1-c1ccc(C(=O)N[C@H](C#N)c2ccc(OCc3ccccc3)cc2)cc1 71186090 OJLAOTSOBOVMCN-RUZDIDTESA-N 422.488 4.754 30 40 HJEB O=[N+]([O-])c1ccc(CO/N=C2\CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 95691771 NPUREFXVNQHMSG-IGGDJGDASA-N 414.374 4.642 30 40 HJEB N#CCn1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21 409290621 MOHKPKDNBFWMQP-UHFFFAOYSA-N 409.493 4.805 30 40 HJEB C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)c1 2493281 NIJNUARVFJGCOA-JOCHJYFZSA-N 410.429 4.503 30 40 HJEB aggregator O/N=C(\CCCCCCCC/C(=N\O)c1ccc(O)cc1O)c1ccc(O)cc1O 6220230 BQKWZFHJBPVDAI-BLVCXSLXSA-N 416.474 4.687 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2cccs2)no1 8996865 ZOHVEKOXIHPTKD-GOSISDBHSA-N 406.419 4.574 30 40 HJEB Cc1ccc2[nH]c(SCC(=O)N(CCC#N)c3cccc(C(F)(F)F)c3)nc2c1 9491298 KBJQCLYSHYFUDS-UHFFFAOYSA-N 418.444 4.929 30 40 HJEB C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCc1ccccc1Cl 18201320 DPUGFWVJRHNEFB-UHFFFAOYSA-N 416.909 4.730 30 40 HJEB CN1/C(=C\C(=O)COC(=O)CSc2ccccc2Cl)C(C)(C)c2ccccc21 32669902 RZHSGYZEVFDSBO-NDENLUEZSA-N 415.942 4.856 30 40 HJEB COc1ccc(OC)c(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1 58826543 QHKSVFPEROFNBM-MXAYSNPKSA-N 424.522 4.918 30 40 HJEB CCOC(=O)c1cc2c(nc1C)-c1ccc([N+](=O)[O-])cc1/C2=N/c1ccc(OC)cc1 100494516 KMRQQMJWOOFCRG-LVWGJNHUSA-N 417.421 4.633 30 40 HJEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]5([C@H](C)OC(C)=O)[C@@]4(C)CC[C@@H]32)C1 3172697 BYOXXAISBYDIEU-TUSGKGAUSA-N 416.558 4.580 30 40 HJEB biogenic,in-vitro COc1ccc(/C=N/c2ccc(/N=C/c3ccc(OC)c(O)c3)c([N+](=O)[O-])c2)cc1O 11565604 ZUDSFZKIHTXGOF-MPDMMBQKSA-N 421.409 4.524 30 40 HJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(O)cc2)cc1 13548610 WVFZJHCCFCTIOV-KSFYIVLOSA-N 402.450 4.655 30 40 HJEB CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 19229227 YXVSGJKPMIIHJF-OAQYLSRUSA-N 424.497 4.685 30 40 HJEB COc1ccc(CN/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1OC 20195929 XTABIQYNAVNQJB-FSJBWODESA-N 415.833 4.649 30 40 HJEB COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccc(C)cc3)ccc2C#N)c1 33011102 ZGISLJOPURMSBK-UHFFFAOYSA-N 419.506 4.677 30 40 HJEB COc1cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccccc1 35124884 NAYOVNVZGOSEPV-QFEZKATASA-N 424.884 4.917 30 40 HJEB CC(=O)N[C@H](CC(=O)Nc1ccccc1SCCC#N)c1ccc(Cl)cc1 95953479 GVXYFEDDSOCOCQ-GOSISDBHSA-N 401.919 4.552 30 40 HJEB C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccc(F)cc1 101226177 JNSPHLYCTQKIML-OVJLLXBISA-N 417.893 4.625 30 40 HJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1cccc2ccccc12 102880668 HWEYNUAOHMZZHJ-AYWGPLOBSA-N 415.489 4.606 30 40 HJEB C/C(=N/O)[C@@H](CN1CCCCC1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 104295948 FKYUHONBQGFIIV-PFQAGUGBSA-N 420.509 4.583 30 40 HJEB C=CCn1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c2ccccc21 4092045 XYGOPISCRVKSHS-UDWIEESQSA-N 419.462 4.972 30 40 HJEB C[C@H](NC(=O)CS/C(=N/C#N)Nc1ccccc1F)C12CC3CC(CC(C3)C1)C2 6467881 RPFIEXACEQOWAZ-HIGJEIRPSA-N 414.550 4.529 30 40 HJEB Cn1c([C@@H](C#N)C(=O)c2cc(-c3cccnc3)nc3ccccc23)nc2ccccc21 6648217 KKJSLVZYOPJFAN-IBGZPJMESA-N 403.445 4.674 30 40 HJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2)cc1 8901772 VZWRLSYMBAHAHM-IBGZPJMESA-N 420.490 4.551 30 40 HJEB Cc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(CCC3=CCCCC3)c2C)c1C#N 10109513 YVMCDCKJSDSYBR-UHFFFAOYSA-N 409.555 4.839 30 40 HJEB C=CCn1c(SCc2ccc(C(=O)Nc3nccs3)cc2)nnc1-c1ccco1 12291503 QDSRWRLHEGBCKS-UHFFFAOYSA-N 423.523 4.725 30 40 HJEB COc1ccc(-c2c(C)nn3c2NC2=C(C(=O)C[C@@H](C)C2)[C@@H]3c2cccnc2)cc1 14163788 ASCFWFSHOKONEB-PSLXWICFSA-N 400.482 4.530 30 40 HJEB O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 18203050 FPTKWIRNNHHAPI-FQEVSTJZSA-N 418.380 4.517 30 40 HJEB O=C(/C=C/c1c(Cl)cccc1Cl)c1cc(Br)ccc(=O)c1O 19909828 LTODMCAFDXMWNU-FNORWQNLSA-N 400.055 4.718 30 40 HJEB COc1ccccc1CN/N=C/c1cc(C)n(-c2cccc(C(=O)OC(C)C)c2)c1C 20762618 QANLIFHUVLXHDB-JVWAILMASA-N 419.525 4.792 30 40 HJEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OP(=O)(N1CC1)N1CC1 118918451 QCLKOEHQDXOBGN-FHEJEKGWSA-N 418.518 4.643 30 40 HJEB CNc1ccc([C@@H]2C[C@]3(C)[C@H](CC[C@]3(O)C(C)=O)[C@H]3CCC4=CC(=O)CCC4=C23)cc1 256514862 YRFSIKXKDZSLPG-UXLGTYSXSA-N 419.565 4.948 30 40 HJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)cc1 408915215 YOGQMPFPRDEYKM-ZSICUCBDSA-N 424.522 4.641 30 40 HJEB COc1ccc2nc(SCC(=O)N3c4ccc(F)cc4CC[C@H]3C)c(C#N)cc2c1 1354535 DWLVBFBRWPENQC-CQSZACIVSA-N 421.497 4.714 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccccc1 2450521 QXSJXGLHMGZBMO-UHFFFAOYSA-N 402.882 4.654 30 40 HJEB C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc21 8959548 XKTWNYUMBJHLRG-UHFFFAOYSA-N 408.542 4.779 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)no1 8996816 CTGFAOQASIQQAQ-IBGZPJMESA-N 408.479 4.951 30 40 HJEB O=C1Nc2c(Cl)cc(Cl)cc2/C1=N/Nc1ncnc2sc3c(c12)CCCC3 13303192 VAYUZPWYKWREJJ-UHFFFAOYSA-N 418.309 4.645 30 40 HJEB C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 13939686 SLSGFTUXKWWUBS-UNOMPAQXSA-N 413.882 4.597 30 40 HJEB Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1oc(Br)cc1C 44518962 KNSIFDKAXPXAOL-UHFFFAOYSA-N 412.243 4.970 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)cc1 104106281 WBJWXDSNUHATSQ-JBCNATCCSA-N 405.400 4.900 30 40 HJEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OC 408771276 FENPLDIURFHDTP-QFXXMJIKSA-N 410.539 4.594 30 40 HJEB O=C1CSC(=S)N1/N=C\c1ccccc1OCc1ccc(Cl)cc1Cl 409332343 QURVRJXZUAAQTF-ZBKNUEDVSA-N 411.335 4.767 30 40 HJEB Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccccc2)cc1 1445752 GOLKKJBPZSEXAZ-NRFANRHFSA-N 403.503 4.878 30 40 HJEB C=CCOc1ccc(/C=C2\SC(=S)N(c3cc(C(=O)O)ccc3C)C2=O)cc1 5372138 WBIMQHQQKNKJJD-WQRHYEAKSA-N 411.504 4.664 30 40 HJEB N#Cc1c(C(F)(F)F)cc(C2CC2)nc1SCCCn1c(=O)[nH]c2ccccc21 8783637 KTSRARQIVXSKHE-UHFFFAOYSA-N 418.444 4.675 30 40 HJEB Cc1cc(N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc(C)c1O 26787067 DDLOEARQVIPYBO-UHFFFAOYSA-N 414.914 4.910 30 40 HJEB C#CCOc1ccc(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)cc1OCC 36832177 KUHRDTLKUMLZFS-NTUHNPAUSA-N 406.482 4.523 30 40 HJEB Cc1ccc2c(Nc3ccc(F)c(C#N)c3)c(C(=O)N3CCCC[C@@H]3C)cnc2n1 49005332 PERYGDKSYMYNCG-HNNXBMFYSA-N 403.461 4.707 30 40 HJEB O=C(O)c1ccc(/N=C2/S[C@H](Cc3ccccc3)C(=O)N2[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 100925568 IQRZUYROAKIOPI-DRHXIGDQSA-N 420.534 4.748 30 40 HJEB C=CCN(Cc1ccc(C(=O)Nc2cccc(C)c2)cc1)S(=O)(=O)c1ccccc1 224468938 NSQJTMQFUTVTDJ-UHFFFAOYSA-N 420.534 4.624 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccccc3Br)S2)cc1 408949505 BHMVFTLWIMCLMU-LFIBNONCSA-N 403.301 4.739 30 40 HJEB O=C(O)c1cc(/N=C\c2cc(Br)c(Br)o2)ccc1Cl 408950509 FVCPTCXPVQKFQG-BNCCVWRVSA-N 407.445 4.907 30 40 HJEB CC(C)COc1ccccc1/C=C1/S/C(=N\c2ccc(C(=O)O)cc2)N(C)C1=O 409059947 ZATYZOBSEWPUAZ-FFXWWKDOSA-N 410.495 4.653 30 40 HJEB COc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])c(Cl)cc3Cl)S2)cc1 409203907 ZTRQGUFNRVZFAJ-VIZOYTHASA-N 424.265 4.802 30 40 HJEB CCOc1cc(/C=C2/Sc3ccccc3C2=O)cc(I)c1O 714034 ALNMUJLEWQEVCM-OQLLNIDSSA-N 424.259 4.725 30 40 HJEB N#Cc1cccnc1Sc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3 3416862 PORVCTPYBUFIJC-UHFFFAOYSA-N 408.552 4.870 30 40 HJEB O=C(O)c1ccc(-c2ccc(/C=N/c3ccc(N4CCOCC4)cc3)o2)cc1Cl 4740777 VFJHVQDADZYLCB-ZVHZXABRSA-N 410.857 4.885 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(Oc2ccccc2)cc1 5111208 INSUBASWWOMMGH-UHFFFAOYSA-N 406.825 4.799 30 40 HJEB COc1ccccc1/C=C/C=N/n1c(S)nnc1Cc1cccc2ccccc12 6675510 OEJJGJOAFBDMOK-HKFHHNPXSA-N 400.507 4.867 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccn3)nn1[C@@H]2c1ccsc1 18200034 MMJYXDITMUOPFW-GOSISDBHSA-N 423.567 4.685 30 40 HJEB CCSc1nc2n(n1)[C@@H](c1ccc(N(CC)CC)cc1)C1=C(C[C@H](C)CC1=O)N2 22608458 JOJIMGWJKSSTAF-XOBRGWDASA-N 411.575 4.504 30 40 HJEB C=CCn1c(CCCCCCC)nnc1SCC(=O)Nc1cccc(OC)c1 408560121 BAWSBGLSSFQRRE-UHFFFAOYSA-N 402.564 4.716 30 40 HJEB Cc1ccnc(-n2c(C)cc(/C=C3/SC(=Nc4ccc(F)cc4)NC3=O)c2C)c1 408963917 DQIGMTJQUMBOER-XDHOZWIPSA-N 406.486 4.828 30 40 HJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C)o3)sc2c1 796064 ONXQWSOZKQQZHI-SFHVURJKSA-N 420.446 4.882 30 40 HJEB CC(C)(O)C#Cc1ccc([C@H]2SCCN2C(=S)Nc2ccc(Cl)cc2)s1 1441381 WHBBIXLFZPZMLH-QGZVFWFLSA-N 423.028 4.968 30 40 HJEB COc1ccc(-c2cc(-n3c(C(F)(F)F)nc4ccccc43)n(CCC#N)n2)cc1 4005275 RMFPYINSBAONBA-UHFFFAOYSA-N 411.387 4.830 30 40 HJEB N#CCSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCC1)Cc1ccccc1-2 4326276 YIHTVSKKZWXLSH-UHFFFAOYSA-N 403.507 4.535 30 40 HJEB aggregator Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(Cl)cc3)N(C)C2=O)c(C)c1 4682476 YXWBSXFVNMJETJ-SLNYWTKHSA-N 401.919 4.547 30 40 HJEB C/C(C[C@@H]1C[C@H](COCC(C)C)OC1=O)=N\Nc1nc(-c2ccccc2)cs1 4813781 ORHYDDJLRVSJJL-SDUZWFCOSA-N 401.532 4.592 30 40 HJEB CCC[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2C)C1=O 4955719 XLXBEMZMGRFILZ-OJIBODITSA-N 410.499 4.537 30 40 HJEB CCN/C(S)=N\N=C\c1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 5009736 IYGJKHGSTBODFE-LSHDLFTRSA-N 412.342 4.810 30 40 HJEB O=C(/C(=C(/S)Nc1ccccc1Cl)[n+]1ccccc1)c1ccc([N+](=O)[O-])cc1 5328261 HJMWXTBATZVXRR-UHFFFAOYSA-O 412.878 4.587 30 40 HJEB COc1ccc(-n2c(O)ns/c2=N\C(=N\c2ccc(C)cc2)c2ccccc2)cc1 5793983 WVNZHNUPHXKKCO-LNKNBHAJSA-N 416.506 4.636 30 40 HJEB C=CCOc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccc(C)c(C)c2)cc1 5798912 YYKSKXUZPJKSSL-PXLXIMEGSA-N 403.478 4.745 30 40 HJEB C=CCSc1nnc(NC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)s1 8708106 FIFJCMLPZVSSKL-UHFFFAOYSA-N 419.963 4.584 30 40 HJEB CCOc1c(Br)cc(/C=N/Nc2nc3ccccc3s2)cc1OC 408868492 MTHFMCXGZXAIRN-VXLYETTFSA-N 406.305 4.912 30 40 HJEB O=C1NC(=Nc2cccc([N+](=O)[O-])c2)S/C1=C\c1ccc(Sc2ccccn2)o1 408994230 YIOJSFNUNFUBHF-PTNGSMBKSA-N 424.463 4.626 30 40 HJEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1ccco1 4686966 XJHCNHIIMZFBRU-LPYMAVHISA-N 407.451 4.953 30 40 HJEB C=CCN1C(=O)N(c2ccc(C)cc2)[C@@H](N(O)C(=O)Nc2ccc(C)cc2)C1(C)C 4732478 MEXXPZFAISZLQM-FQEVSTJZSA-N 408.502 4.759 30 40 HJEB COc1cc([C@H]2Nc3cc(C)ccc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O 5218486 UAUXGUXAQNUKCY-JOCHJYFZSA-N 408.498 4.940 30 40 HJEB Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2C)C3=O)cc1 8992354 UFLDSQINXYSJLR-XKZIYDEJSA-N 406.459 4.687 30 40 HJEB C=CCn1c(SCc2nc(-c3ccc(CC)cc3)no2)nnc1-c1ccoc1C 9448452 HZDRVXRNGPRDPD-UHFFFAOYSA-N 407.499 4.937 30 40 HJEB C=CCN(C(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O)c1nc2c(s1)CCCC2 14241656 YJJJFIDNHDYCLH-HXUWFJFHSA-N 407.539 4.505 30 40 HJEB C#CCOc1cccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)c1 15082800 BMFNDGADZNVIFU-KRWDZBQOSA-N 421.449 4.739 30 40 HJEB C=CCn1c2cc(C)sc2c2cnn(CC[C@@H](C)Nc3ccccc3OC)c(=O)c21 19126007 ZYJXAQUQWKCRPV-OAHLLOKOSA-N 422.554 4.806 30 40 HJEB Cc1ccc(C)c(N/C=C2\C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)c1 20558886 WXMFDYIFMIKAJU-HZHRSRAPSA-N 418.518 4.790 30 40 HJEB C=CCN(C(=O)CCc1ccc2c(c1)OCCO2)c1nc(-c2ccccc2)cs1 21973810 BRJFCMOVMFUIOP-UHFFFAOYSA-N 406.507 4.733 30 40 HJEB COC(=O)c1ccc(/N=C/c2cc(Br)c(N3CCCC3)o2)cc1Cl 59248645 CKGRQZJTBSZXIP-KEBDBYFISA-N 411.683 4.833 30 40 HJEB O=C1NC2=C(c3nc4ccccc4s3)C(=O)[C@H](c3ccccc3)N2c2ccccc21 102235722 BDRKMWUHCCMOJC-FQEVSTJZSA-N 409.470 4.539 30 40 HJEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C)c([N+](=O)[O-])c3)c2C)SC1=S 408808135 DJWUDOGVFYUJDT-ZDLGFXPLSA-N 413.524 4.698 30 40 HJEB CCc1ccccc1/N=C1\S/C(=C/c2ccc(OC)c([N+](=O)[O-])c2)C(=O)N1CC 408909127 GCWVKZPVEUIVNM-NFYBBCHUSA-N 411.483 4.790 30 40 HJEB C/N=C1/S/C(=C/c2cc(Br)c(Sc3ccccc3)o2)C(=O)N1C 408929159 HTPABCVVKLMXBT-PKOZXGCMSA-N 409.330 4.725 30 40 HJEB Cc1ccc(/N=C\c2cc([N+](=O)[O-])cc(Br)c2O)c(Br)c1 409104256 GXRXVWSSIXLQOZ-IDUWFGFVSA-N 414.053 4.884 30 40 HJEB Cc1[nH]c2ccccc2c1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409302945 FYWCLKWRIKGYJN-UHFFFAOYSA-N 423.314 4.954 30 40 HJEB CSc1ccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 1427399 BBDUJVKLHWTFJZ-AZUAARDMSA-N 406.551 4.602 30 40 HJEB Cc1cc(C)n(-c2nc(N/N=C/c3cccc(Cl)c3)nc(Nc3ccccc3)n2)n1 4619111 XLGQCLKESDIAQQ-YDZHTSKRSA-N 418.892 4.517 30 40 HJEB CC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2cccc(Br)c2)NC(=O)N1 5864090 ASRZMFITXXJFBI-MRXNPFEDSA-N 405.679 4.613 30 40 HJEB CCCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccs1 5868824 OFCYGZMJLZDTPL-INIZCTEOSA-N 415.584 4.924 30 40 HJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1 6356331 IGQQWJYMFWYRRN-UHFFFAOYSA-N 422.554 4.645 30 40 HJEB C=CCOc1ccc(/C=C/C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1OC 12578880 POMFIKYOYRUOGF-VSFZPWCASA-N 403.482 4.513 30 40 HJEB C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cc(C)cc(C)c2)cc1OC 12756749 TXOJLDQQODPSIA-JOCHJYFZSA-N 409.526 4.698 30 40 HJEB C[C@H](O/N=C/c1ccc(OC(F)F)cc1)C(=O)N1CCC(Cc2ccccc2)CC1 14673524 HBGTTWACRSKBOC-GNYKCMPYSA-N 416.468 4.508 30 40 HJEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3onc(C)c32)cc1 21660435 WJSUDJIULZJKFK-HXOBKFHXSA-N 416.477 4.958 30 40 HJEB C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCc4ccccc4C3)c(=O)oc2c1 62001453 GVIAGVPFNGRRFR-UHFFFAOYSA-N 417.505 4.574 30 40 HJEB biogenic CN(C)c1ccc(-n2cccc2/C=N\c2ccc(I)cc2)cc1 408953361 OWUCFOIHLNDBMW-STZFKDTASA-N 415.278 4.899 30 40 HJEB O=C1/C(=C\c2cccc(O)c2)C[C@]2(C/C1=C\c1cccc(O)c1)C(=O)Nc1ccccc12 585145858 LAOCXHGIENDLCS-TVIPYPMMSA-N 423.468 4.818 30 40 HJEB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1ccc(C#N)cc1F 1408942 AUALDRXEFDHVMF-UHFFFAOYSA-N 405.820 4.645 30 40 HJEB C=CCn1c(CNc2c(C)cccc2C)nn(CC(=O)Nc2cccc(C)c2)c1=S 8414737 NCXVDJHLGITMNC-UHFFFAOYSA-N 421.570 4.776 30 40 HJEB N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCc1ccncc1 9419571 NFUCARVFAAJPMV-UHFFFAOYSA-N 405.426 4.952 30 40 HJEB Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3cccs3)n2C2CC2)cc1 9821638 HLMFYTZESHDIAI-UHFFFAOYSA-N 423.567 4.689 30 40 HJEB Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2cccs2)n(Cc2cccs2)c1C 12676129 VJQZGXXHOUNBMY-IBGZPJMESA-N 424.595 4.924 30 40 HJEB C#CCN1C(=O)S/C(=C\c2cc(CC=C)c(OCc3ccccc3)c(OC)c2)C1=O 15012949 AXROHSNLLHXMJG-QNGOZBTKSA-N 419.502 4.672 30 40 HJEB CCOc1c(Br)cc(/C=C/C(=O)c2c(C)nn(CC)c2C)cc1OC 58132634 OVYKTSPZWGRDOQ-CMDGGOBGSA-N 407.308 4.586 30 40 HJEB FC1(F)C2(F)C(F)(F)C3(F)C(F)(F)C1(F)C(F)(F)C(F)(C2(F)F)C3(F)F 64624412 FRZFEPXEUZSBLA-UHFFFAOYSA-N 424.078 4.672 30 40 HJEB in-vitro Cc1cccc(NC(=O)C[C@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)c1C 101650429 NWAMHUGBBBHDQQ-LRWZUSMTSA-N 419.909 4.686 30 40 HJEB COC(=O)c1ccc(Cl)c(/N=C/c2cc(Br)c(Br)o2)c1 408849851 ZVJZPYNGJNDSBP-UBKPWBPPSA-N 421.472 4.995 30 40 HJEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OC)c(Cl)c3)S2)cc1 408900526 VTJOLMBCCNPHOP-DHDCSXOGSA-N 409.294 4.902 30 40 HJEB COc1ccc(/N=C/c2ccc(OCC(=O)Nc3cccc(C)c3)c(OC)c2)cc1 409210928 HMOSBSOWPGTWPV-MFKUBSTISA-N 404.466 4.780 30 40 HJEB CCOc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1 409278084 DENVEUFOUHIHIW-UHFFFAOYSA-N 414.303 4.563 30 40 HJEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1N1CCCC1 409408304 XMQWMNHTTFMEMB-UHFFFAOYSA-N 408.505 4.854 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCc4c[nH]c5ccc(OC)cc45)[C@H]3C[C@H]12 12661449 MMBRMLRSVQKWSL-XMMSGYHISA-N 422.569 4.623 30 40 HJEB biogenic COC(=O)c1ccc(/C=C2\Oc3cc(OCc4ccc(OC)cc4)ccc3C2=O)cc1 12662958 UDUSWWVBHVVOFL-QRVIBDJDSA-N 416.429 4.677 30 40 HJEB biogenic C=CCn1c2cc(C)sc2c2cnn(CC[C@H](C)Nc3ccccc3OC)c(=O)c21 19126004 ZYJXAQUQWKCRPV-HNNXBMFYSA-N 422.554 4.806 30 40 HJEB C=CCn1c(S[C@H](C)c2nc(C)no2)nc2scc(-c3ccccc3)c2c1=O 32905995 GMWBCHOVWNWQBH-GFCCVEGCSA-N 410.524 4.856 30 40 HJEB Cc1cc(C)cc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)c1 59426966 OTLCYOJIKWFMAD-WSDLNYQXSA-N 407.430 4.973 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cc(C)ccc5C)CC4)[C@H]3C[C@@H]12 61997616 WNUPSBUTHCFOAD-HNVWRSRTSA-N 422.613 4.740 30 40 HJEB biogenic C=CCN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 224814115 AKKTXDNHBKIQRD-UHFFFAOYSA-N 409.507 4.752 30 40 HJEB O=C(Cn1cc(/C=N/c2cccc(Cl)c2Cl)c2ccccc21)N1CCOCC1 408844109 BBTYARSFQGUNGO-WYMPLXKRSA-N 416.308 4.558 30 40 HJEB C/N=C1/S/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(OC)c2)C(=O)N1C 408929705 MTGUYOCHWKZMEM-MDRWVBAWSA-N 420.893 4.599 30 40 HJEB CCn1c(C)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21 409293160 XBTRUACFAJDULK-UHFFFAOYSA-N 423.314 4.633 30 40 HJEB CCCCCC(=C/c1ccccc1)/C=N/n1c(=O)[nH]c2c([nH]c3ccc(C)cc32)c1=O 2365158 IVQKEDUKRIBWSO-UIKGHELNSA-N 414.509 4.977 30 40 HJEB Cc1ccc(C[C@@H](C#N)OC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1 6541678 ALWFUCQFQYUQQY-IBGZPJMESA-N 401.491 4.996 30 40 HJEB CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C)s1)C1=C(CCCC1=O)N2 6856673 QVFDFNPLCAUPDJ-MRXNPFEDSA-N 401.557 4.597 30 40 HJEB COc1ccc(CCC2CCN(CC(=O)Nc3cc(Cl)ccc3C#N)CC2)cc1 12767257 PXEDPPOOMTXAKY-UHFFFAOYSA-N 411.933 4.504 30 40 HJEB Cc1cccc(/N=C(\O)CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)c1C 20807525 CNHREEXFNONVRS-UHFFFAOYSA-N 420.582 4.833 30 40 HJEB O=C1/C(=N/c2ccc(F)c(C(F)(F)F)c2)c2ccccc2N1CN1CCCCC1 39379110 ANXJJRCBVVILRX-LGUFXXKBSA-N 405.395 4.755 30 40 HJEB C=CCN1N=C(SCC(=O)Nc2ccccc2CC)N=C(Oc2ccccc2)[C@@H]1C 57401627 FKVNKWNDXKEYLG-KRWDZBQOSA-N 422.554 4.559 30 40 HJEB CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/C1CCCCCC1 103459122 MUYBGPCDLISENX-OLRQPGBRSA-N 407.967 4.711 30 40 HJEB C=CCOc1cccc(/C=C2\C(=O)N(c3ccc(OC)cc3)C(C)=C2C(=O)OCC)c1 408798133 UXIIPAFLSORFQQ-JWGURIENSA-N 419.477 4.527 30 40 HJEB CCc1ccc(C(=O)/C=C\Nc2ccccc2NS(=O)(=O)c2ccccc2)cc1 4567346 CLDFUNDUGPOJNB-MSUUIHNZSA-N 406.507 4.858 30 40 HJEB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C#N)cc2)NC(=O)N1c1ccccc1 8728421 SPTVHJNRBJKXPM-HSZRJFAPSA-N 408.461 4.742 30 40 HJEB N#Cc1ccc(OCCSc2nc3ccccc3c(=O)n2-c2ccccc2F)cc1 12587379 PNUMOFSXWVTWJJ-UHFFFAOYSA-N 417.465 4.568 30 40 HJEB COc1c2c(cc3c1[C@H](CC(=O)/C=C/[C@@H]1CC=C(C)C[C@@H]1C)[N+](C)(C)CC3)OCO2 12659608 FNJKRRDEBYRSCF-URWZVYIGSA-N 412.550 4.605 30 40 HJEB biogenic N#CCCN(C(=O)CN1CCC[C@H]1Cc1c(F)cccc1Cl)c1ccccc1F 57992792 IHHKBUSOEBPWOT-INIZCTEOSA-N 417.887 4.572 30 40 HJEB CC(C)(C)/N=C1/O[C@@](c2ccccc2)(C(F)(F)F)NC(=S)N1c1ccccc1 100075656 TWXHYYIZSLTJDK-JWGRYVKWSA-N 407.461 4.968 30 40 HJEB Cc1ccc(/N=C2\C(=O)N(CN3CCCCC3)c3ccccc32)cc1Br 100100788 XPSXPACYACNLRF-ATJXCDBQSA-N 412.331 4.668 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccccc1F 102046363 LHOADFYZHVKOML-IBGZPJMESA-N 403.457 4.505 30 40 HJEB CCO[P@](=O)(O)[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O 118924125 ARGWAAXIRBUPTJ-AULMYGDYSA-N 422.502 4.924 30 40 HJEB CCCCCCCCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12 2365036 CBCYNMUVSXBNKT-UHFFFAOYSA-N 419.529 4.898 30 40 HJEB N#Cc1c(O)nc(SCC(=O)Nc2ccc3ccccc3c2)nc1-c1ccccc1 2769385 YBQPRNQTIDAGRG-UHFFFAOYSA-N 412.474 4.605 30 40 HJEB CC(=O)Nc1ccc(/N=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 3168766 MGDNTUXMEWCXCZ-OEAKJJBVSA-N 403.394 4.523 30 40 HJEB CC(C)Oc1ccc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1 3330188 NIXHLYRUPYYOCU-UHFFFAOYSA-N 410.524 4.742 30 40 HJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccccc1 4286114 XCSABROSXONMKT-UHFFFAOYSA-N 414.918 4.524 30 40 HJEB N#Cc1cccc(O[C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)c1 7441522 BDHPQMSTRGOJSH-HXUWFJFHSA-N 407.813 4.879 30 40 HJEB Cc1cccc(Nc2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)s2)c1C 7742628 BCCBPRDKFGKZID-CQSZACIVSA-N 409.540 4.890 30 40 HJEB COCCN1C(=O)/C(=C/c2ccc(Br)s2)S/C1=N\c1ccccc1 8400398 KGEFCACLUSUQBX-ZDFMDHJUSA-N 423.357 4.761 30 40 HJEB C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1cccs1 10303489 NHLGOGDMXHQQRC-UHFFFAOYSA-N 413.553 4.533 30 40 HJEB CCOc1cc(/C=C2/S/C(=N/c3cccc(C(F)(F)F)c3)NC2=O)ccc1O 16683884 ZYVZSAUPLNIWOP-CXUHLZMHSA-N 408.401 4.701 30 40 HJEB CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/N=C1\NC(=O)/C(=C\C=C\c3ccc([N+](=O)[O-])cc3)S1)C2 22135340 HBDJSDPWYIRZES-DWOGNFPJSA-N 424.526 4.913 30 40 HJEB Cc1ccc(NC(=O)COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3)cc2)cc1C 33586865 QIXLNGSDPUNXGJ-OYKKKHCWSA-N 418.453 4.675 30 40 HJEB CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@@H]1OC(=O)C(O)=C1O 100228754 QAQJMLQRFWZOBN-UTKZUKDTSA-N 414.539 4.625 30 40 HJEB endogenous,in-man COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccccc3F)n2)cc1OC 662077 SVBOGZHPDIRNFI-UHFFFAOYSA-N 423.469 4.507 30 40 HJEB CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC 780223 KWCDPMLETJLJLT-UHFFFAOYSA-N 415.917 4.791 30 40 HJEB C=CCNC(=O)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccccc1 2066153 PTAXBIVWTKQDQT-HKWRFOASSA-N 406.869 4.673 30 40 HJEB N#Cc1c(N[C@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)sc2c1CCCC2 2682449 AEDPLXGWWMKSKX-QFIPXVFZSA-N 415.518 4.549 30 40 HJEB C=CCn1c(SCCCC(=O)Nc2c(C)cccc2C)nc2ccccc2c1=O 3423628 ULRALDCMKIYFQZ-UHFFFAOYSA-N 407.539 4.710 30 40 HJEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OP(=O)(N1CC1)N1CC1 4026771 QCLKOEHQDXOBGN-LLINQDLYSA-N 418.518 4.643 30 40 HJEB biogenic C=CCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12 4739555 MMIFZIHYEUDCLK-SANMLTNESA-N 421.500 4.682 30 40 HJEB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)/C=C1\NCCc2cc3c(cc21)OCCCO3 5428315 RSPCGHCVRKADGB-DBZAVIBRSA-N 421.537 4.669 30 40 HJEB Cc1cc(N(CCC#N)CCC#N)ccc1/C=C1/N=C(/C=C\c2ccccc2)OC1=O 5733074 XQHPEBMPKYNMKS-OMSLWSBISA-N 410.477 4.638 30 40 HJEB COc1cc(/C=C2\C[C@@H](C)Cc3c2nc2ccccc2c3C(=O)O)ccc1OCC#N 6901460 ZQIPWMPBDJSRPM-OVGFGYAMSA-N 414.461 4.967 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O)c1ccc(Br)cc1 9210666 DXFQBAJMEIVKDF-ODLFYWEKSA-N 422.234 4.680 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccccc1Cl)C2=O)c1ccc2c(c1)OCO2 9419088 QSKCSDWIOBXGRQ-NKVSQWTQSA-N 420.804 4.904 30 40 HJEB CCOc1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc(Cl)c1OCC(=O)N(C)C 13058299 WJMXOOYDTDRGGC-BJMVGYQFSA-N 422.308 4.755 30 40 HJEB CCOC(=O)/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)N(C)Cc1ccccc1 15906417 SUUJRWGVHUCEOR-KOEQRZSOSA-N 413.827 4.779 30 40 HJEB Cc1cccc(NC(=O)NC(O/N=C(\Cl)C(C)C)(C(F)(F)F)C(F)(F)F)n1 100702821 WKRDFLVUAONUEG-MRUKODCESA-N 420.741 4.557 30 40 HJEB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)C(C(C)=O)=CC[C@@H]32)C1 123410022 UCOLWRRHMWHIQI-BGAIFIJASA-N 416.558 4.628 30 40 HJEB CCN1C(=O)/C(=C\c2cc(Cl)ccc2OC)S/C1=N\c1ccc(C(=O)O)cc1 409065268 FLIFWZLFNZZWNQ-SLHJDRLVSA-N 416.886 4.671 30 40 HJEB C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1OC 409123043 DJXHUMCXJYNJTJ-LDADJPATSA-N 419.930 4.977 30 40 HJEB C=CCn1c(SCc2nc3ccccc3nc2C)nc2cc(Cl)ccc2c1=O 3443448 BAUPXSHULLFLEH-UHFFFAOYSA-N 408.914 4.780 30 40 HJEB O=C1OCc2cc(-c3ccc(/C=N/Nc4c(F)c(F)c(F)c(F)c4F)o3)ccc21 5771046 HZPQWFVNFUUOKE-KXEZBXAJSA-N 408.282 4.759 30 40 HJEB C=CCn1c(SCc2nnc(-c3cc(C)c(CC)s3)o2)nnc1-c1ccncc1 8767640 OUKDPBWXEYWQKG-UHFFFAOYSA-N 424.555 4.801 30 40 HJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2O)nnc1-c1cc2ccccc2o1 15018926 RCEFMMSVMBVTEA-UHFFFAOYSA-N 420.494 4.622 30 40 HJEB O=C1/C(=C\c2cccc([N+](=O)[O-])c2)C[C@H]2C[C@@H]1C/C(=C\c1cccc([N+](=O)[O-])c1)C2=O 31829165 CRIAHOABJXYBHN-OZVYNNHJSA-N 418.405 4.538 30 40 HJEB CCCCCCCc1nnc(SCC(=O)Nc2ccccc2OCC)n1CC 408560543 JZVWOZJMSSRFHV-UHFFFAOYSA-N 404.580 4.940 30 40 HJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4ccco4)cc3)S2)cc1 408763753 UPGNTMAMWXAXJT-UYRXBGFRSA-N 404.447 4.699 30 40 HJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=C/C=C/c3ccco3)cc12 409276952 AAYAYFZUPCEJIQ-YABWMESVSA-N 411.417 4.959 30 40 HJEB Cc1ccc(C(=O)N[C@@H](CC(=O)N[C@H](C)c2ccc(C#N)cc2)c2ccccc2)cc1 609228212 JOZGKCZQKJNSMT-DVECYGJZSA-N 411.505 4.605 30 40 HJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1Cl 4905405 WELPGXOBXJJNAP-GOSISDBHSA-N 419.930 4.795 30 40 HJEB N#CC1(C#N)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H]1c1cccc(Br)c1 4936412 OIGSKLFCKPTLQH-QEYVCBHNSA-N 409.327 4.982 30 40 HJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)sc1C 5490362 ZCHJNLHISTYJPV-GOSISDBHSA-N 408.454 4.682 30 40 HJEB COc1cccc(CSc2nc3c(c(-c4ccsc4)c2C#N)CN(C)CC3)c1 20528349 WYJAUEFIXAZLSX-UHFFFAOYSA-N 407.564 4.971 30 40 HJEB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)/C=C/c3ccccc3)c3ccccc32)c(C)c1 21343521 JTUBWWPECIDRFZ-RFYAYMHSSA-N 411.501 4.710 30 40 HJEB CC(C)(C)OC(=O)NCC#Cc1ccc(Cl)cc1C(=O)c1c(F)cccc1F 67175735 VBIKFPDZZFBFHR-UHFFFAOYSA-N 405.828 4.725 30 40 HJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)cc1 102860239 HILNIEFWVARGEX-MOBKVPTQSA-N 417.461 4.609 30 40 HJEB N#Cc1ccccc1CO/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408588471 BPVDYYULFQREPG-YDZHTSKRSA-N 418.365 4.718 30 40 HJEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccc(O)c(Cl)c1 408779670 HERLOMKWUGDCLN-ZSOIEALJSA-N 409.692 4.700 30 40 HJEB CCCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCC 409156255 NHBMUSDQBVTYLE-BKUYFWCQSA-N 422.506 4.982 30 40 HJEB CCc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 1531217812 NQYDENDBPZLXMK-QRVIBDJDSA-N 412.331 4.901 30 40 HJEB COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C#N 1690154845 CKIBVUCMZIZNRC-UHFFFAOYSA-N 408.845 4.845 30 40 HJEB COc1cc(C(=O)Oc2ccc(C(=O)C=Cc3ccccc3)cc2)cc(OC)c1OC 2049251877 WHXLPUPNELYISP-UHFFFAOYSA-N 418.445 4.828 30 40 HJEB N#Cc1ccccc1OCC(=O)N(Cc1ccccc1)c1nc2ccc(F)cc2s1 3476861 ZATVZXDVBPTDGO-UHFFFAOYSA-N 417.465 4.919 30 40 HJEB C=CCN1C[C@@H](c2nc3ccccc3n2CCCCOc2cccc(C)c2)CC1=O 4910596 MGCBAVGHOKDZGR-FQEVSTJZSA-N 403.526 4.706 30 40 HJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)cc1 5408573 AQEBNLUEUKPLDZ-QFIPXVFZSA-N 414.461 4.572 30 40 HJEB COc1ccc(-c2nc(SCc3ccc(Cl)cc3Cl)[nH]c(=O)c2C#N)cc1 9747611 KUZKCYHMXIBKDV-UHFFFAOYSA-N 418.305 4.916 30 40 HJEB Cc1[nH]nc([C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1Cl 95707839 FOISXKNFGKXPRG-YFKPBYRVSA-N 400.575 4.863 30 40 HJEB CCCCCCCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12 98045602 GTASRGYMGIXSHO-DEOSSOPVSA-N 403.526 4.800 30 40 HJEB COc1ccc2ccccc2c1/C=C1\S/C(=N/c2ccc(C(=O)O)cc2)N(C)C1=O 100936738 RTTYACJLNVJJOI-RLYGRLLTSA-N 418.474 4.780 30 40 HJEB Cc1ccc(/N=C2/S[C@@H](CC(=O)Nc3cc(Cl)ccc3C)C(=O)N2C)cc1C 101649828 VQQQSUPUWLSOAB-MLSMKVKPSA-N 415.946 4.855 30 40 HJEB C=CCn1c(CCCC)nnc1SCC(=O)NC(c1ccccc1)c1ccccc1 408560858 PTEFFHVSJIEKFO-UHFFFAOYSA-N 420.582 4.805 30 40 HJEB COc1ccc(Br)c2c1-c1nc(/N=C/c3ccc(O)cc3)sc1C2 409045765 HWVMQVGNCUTNSU-AWQFTUOYSA-N 401.285 4.942 30 40 HJEB COC(=O)c1ccc(/N=C/c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)cc1 409392123 LGTJMQAPMGJZLF-DHRITJCHSA-N 416.433 4.606 30 40 HJEB COc1ccc(/C=N/O[C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC 5404941 IWMJYGTXSAZVRI-XUANBZSPSA-N 420.465 4.874 30 40 HJEB Cc1ccc(/N=C2/NC(=O)/C(=C\c3cccn3-c3cccc(C(=O)O)c3)S2)cc1C 5784309 QSWGNXLABLKGBE-DEDYPNTBSA-N 417.490 4.684 30 40 HJEB N#CC1(C#N)[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccccc2)N2c3cccnc3C=C[C@@H]21 8926179 BNHNKRPDSFGSKX-SMIHKQSGSA-N 420.447 4.505 30 40 HJEB O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C/c1ccc(Br)o1 12278541 RZDXZLKFKCBUFE-YRNVUSSQSA-N 417.206 4.953 30 40 HJEB C=CCn1c2cc(C)sc2c2cnn(CC[C@H](C)NCCc3ccccc3)c(=O)c21 19125996 XIVYXDOIHNLIRE-KRWDZBQOSA-N 420.582 4.518 30 40 HJEB COc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COCC(F)(F)F 36042405 GCXHZYWRVVBBJH-UHFFFAOYSA-N 419.447 4.949 30 40 HJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc(Cl)cc1 100992093 YCNFHXGDWBFPRC-OCLJWFPGSA-N 417.893 4.625 30 40 HJEB C=CCN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224627965 QLXODLBXOOAFPV-UHFFFAOYSA-N 408.253 4.662 30 40 HJEB COc1cc(/C=N/OCc2ccccc2C#N)ccc1OCc1cccc([N+](=O)[O-])c1 408590674 HMMQBLGEQLLNAZ-AFUMVMLFSA-N 417.421 4.605 30 40 HJEB O=C(NCc1ccc(/C=N/c2ccccc2)o1)C(=O)Nc1ccc(Cl)c(Cl)c1 408776571 WADZCYJPUVYTMX-FOKLQQMPSA-N 416.264 4.592 30 40 HJEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1F)c1cccs1 970243 IWFJAVZFDDYBEW-HXUWFJFHSA-N 407.466 4.708 30 40 HJEB C=CCSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)CO[C@@](C)(CC)C3 1835430 JNZNZRMZWFLBHH-QHCPKHFHSA-N 407.539 4.609 30 40 HJEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N/c3ccc(C)cc3C)N(C)C1=O)S2 3022289 AQECGFHYRQCBHY-YALZWYRPSA-N 411.552 4.916 30 40 HJEB C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1cccc(Br)c1 7720436 GAQUVSFSGDBFFF-UHFFFAOYSA-N 412.287 4.636 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O)c1ccccc1Br 9161368 LNZTYYIIMUGYRU-ODLFYWEKSA-N 422.234 4.680 30 40 HJEB C=CCN(C(=O)c1cc(C(C)C)nc2c1c(C)nn2C)c1nc2c(s1)CCCC2 26007268 QCEDJSOPUVZQQM-UHFFFAOYSA-N 409.559 4.568 30 40 HJEB COc1ccc(CNc2oc(COc3cccc(Br)c3)nc2C#N)cc1 27583727 VCDCGAVYTILNMV-UHFFFAOYSA-N 414.259 4.508 30 40 HJEB C=CCNC(=S)N/N=C/c1cn(CCCOc2c(C)cccc2C)c2ccccc12 41077970 XJOKBHUGKSYAEM-WGOQTCKBSA-N 420.582 4.711 30 40 HJEB CN(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 102608605 ICBSKCNALVZTPU-MOBKVPTQSA-N 416.452 4.518 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C(C)(C)C)cc2)o1 702767 UGBSXRXZOACBIS-RXVVDRJESA-N 423.509 4.643 30 40 HJEB CCc1ccccc1N1C(=O)C[C@@H](c2ccc(OC)cc2OC)C2=C1CCCC2=O 4944954 OTCCVAZLAOFTCR-IBGZPJMESA-N 405.494 4.794 30 40 HJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 5869378 NWKFCEOKOSISMX-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB C[C@@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)Nc1cccc(C#N)c1 7160775 LIXHWEVWJPXRAK-LLVKDONJSA-N 402.401 4.640 30 40 HJEB COc1cc(/C=N/NCc2ccc(Cl)cc2)ccc1OCc1ccccc1C#N 10119050 NANPWZBUBVRMTD-JFLMPSFJSA-N 405.885 4.923 30 40 HJEB CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)CSc1ccc([N+](=O)[O-])cc1 12532734 XFFPHGFDABFWAQ-VZCXRCSSSA-N 415.540 4.597 30 40 HJEB COc1cccc(Nc2nc(NCc3cccnc3)c3c(c2C#N)CC(C)(C)OC3)c1 20648608 DNJBMQDFVLDIST-UHFFFAOYSA-N 415.497 4.564 30 40 HJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)c(C)c1 100628250 UIJQNAJRABJRBN-NPNYCVGBSA-N 424.551 4.503 30 40 HJEB Cc1cc(/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)ccc1I 409072267 URHRQLQMEDETFQ-IUXPMGMMSA-N 400.603 4.912 30 40 HJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccc(C)cc1 409086990 IFPKFCYBKSHHDW-ZVHZXABRSA-N 406.442 4.722 30 40 HJEB COc1cccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1O 409087544 BNCKJPRCPYLPJU-MSXFZWOLSA-N 410.495 4.615 30 40 HJEB COc1ccc(/N=C/c2cc(Cl)ccc2OS(=O)(=O)c2ccccc2)cc1 409216277 JPUQRSOPWGCFLN-HYARGMPZSA-N 401.871 4.867 30 40 HJEB Cc1cc2c(cc1C)C(=O)C(N1CCOCC1)=C(c1cc(Cl)ccc1Cl)C2=O 3434861 ZONXTSUQYASYEG-UHFFFAOYSA-N 416.304 4.733 30 40 HJEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1nc2ccccc2s1 9144522 LPMKVOWJAFNGTF-QJOMJCCJSA-N 418.507 4.610 30 40 HJEB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1cccc(C#N)c1 11371447 MYFUTAICNPZNHU-SFHVURJKSA-N 404.297 4.648 30 40 HJEB CN1/C(=C\C(=O)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 12562403 NYZXRJIRBLCYAX-REPVBDINSA-N 400.522 4.748 30 40 HJEB COc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 19315255 KDWBUZMLSDTJBS-QFIPXVFZSA-N 409.526 4.785 30 40 HJEB CCN1CCN([C@@H](c2cccs2)[C@@H](C)/N=C(\S)Nc2cccc(C)c2C)CC1 22941980 OCGCHENCXSGMAE-WIYYLYMNSA-N 416.660 4.830 30 40 HJEB CCCCCCCCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccccc1OCC 101284759 PMYIXURBXSNRTE-NRFANRHFSA-N 412.534 4.869 30 40 HJEB CCOC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 169795735 LGYNNGKRNOJGKH-UHFFFAOYSA-N 404.147 4.601 30 40 HJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(C)C)c(Br)c2)SC1=S 408601978 MQAYCAQZCZNYGA-DHDCSXOGSA-N 412.374 4.871 30 40 HJEB COc1cccc(/C=N\c2cc(C(=O)O)ccc2C)c1OCc1ccc(C(=O)O)cc1 409183378 BJCBEDMPIACHNZ-MXAYSNPKSA-N 419.433 4.730 30 40 HJEB N#Cc1ccnc(Nc2nc([C@H]3CCCN3Cc3cc4ccccc4[nH]3)cs2)c1 585293905 BRPAEQJYVUJXHP-HXUWFJFHSA-N 400.511 4.972 30 40 HJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccccc1OC 2328692 VILIQADYYQQEOD-UHFFFAOYSA-N 422.554 4.796 30 40 HJEB C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 3558511 YQLFFBKIBBOWHF-UHFFFAOYSA-N 414.874 4.668 30 40 HJEB CCCCN1C(=O)C(=O)C2=C(c3ccccc3)Nc3ccccc3N[C@]21c1ccccc1 4409449 WJHILRCZBQFECR-MHZLTWQESA-N 423.516 5.000 30 40 HJEB O=C(/C=C/c1ccccc1)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21 4555057 JTZWBAUQFZCRNL-BVYAJCBJSA-N 417.892 4.747 30 40 HJEB O=C1/C(=C/c2cccs2)Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc21 9420500 JZPAZYAZOCUULG-WQRHYEAKSA-N 418.879 4.785 30 40 HJEB C#CCN1C(=O)S/C(=C\c2ccc(OCc3cccc(C)c3)c(OCC)c2)C1=O 15012773 LLVFUJUAWZHXMZ-STZFKDTASA-N 407.491 4.642 30 40 HJEB C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccccc2C)c2cc(C(C)C)ccc21 32072020 VSVUWTWIIJVCMO-SANMLTNESA-N 424.504 4.562 30 40 HJEB COc1cccc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc32)c1 32984340 NSWPJINURQXVMW-UHFFFAOYSA-N 423.465 4.792 30 40 HJEB COc1ccc2c(c1)CCc1sc(/N=C/c3cc(OC)c(OC)c(OC)c3)nc1-2 59459299 WFILIPBJKDFIEF-FSJBWODESA-N 410.495 4.694 30 40 HJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(Cl)s1 101315651 SKAPESQAESKZGL-BMIZZYGASA-N 402.903 4.632 30 40 HJEB N#Cc1c(OCc2ccc(Cl)cc2)nn(Cc2ccc(Cl)c(Cl)c2)c1N 225847188 VSLNCKJSXNCUHL-UHFFFAOYSA-N 407.688 4.924 30 40 HJEB Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)OC(C)C)cc3)S2)c1C 409187394 PYMXFMXFDPMNKE-NDENLUEZSA-N 424.522 4.525 30 40 HJEB CCOc1cc(/C=N\OCC(=O)Nc2ccccc2)ccc1OCc1cccc(F)c1 409375928 QYFPYBLUAWZTHX-YSMPRRRNSA-N 422.456 4.793 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 409405240 NSDJUKNHVNTQRH-UHFFFAOYSA-N 404.813 4.507 30 40 HJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(CC)cc2)S/C1=N\c1ccc(C)cc1 996753 BMCFWCPPKLJOBN-KHUIZHDGSA-N 407.539 4.704 30 40 HJEB Cc1cc(C(F)(F)C(F)(F)F)n(-c2nc(-c3ccco3)cc(C(F)(F)F)n2)n1 2803286 WMKPGIMCHJBNPR-UHFFFAOYSA-N 412.240 4.904 30 40 HJEB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)CCc2ccccc2)c1C#N 4087322 QYBQRBXPAGISSR-UHFFFAOYSA-N 404.491 4.819 30 40 HJEB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2/C(=N/O)c2ccccc2)cc1 5546060 DNSKUASUJICKLH-LSDHQDQOSA-N 400.887 4.676 30 40 HJEB O=C1/C(=C/C=C/c2ccccc2)Oc2cc(OS(=O)(=O)c3ccccc3)ccc21 9575947 OEBWRFWAGMOXKK-VIBAAIGISA-N 404.443 4.627 30 40 HJEB N#Cc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 12561683 XWMSOWUENZYUSS-PXDATVDWSA-N 409.445 4.572 30 40 HJEB COc1ccccc1CN/N=C/c1cc(C)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c1C 20762624 GUIQTZAVPOLBLD-ZMOGYAJESA-N 412.877 4.788 30 40 HJEB N#Cc1ccccc1-c1ccccc1C(=O)Nc1ccc(N2C(=O)CCCC2=O)cc1 43061860 QGKRGKPKDBDHET-UHFFFAOYSA-N 409.445 4.521 30 40 HJEB O=C1/C(=N\O)c2cc(Cl)cc(Cl)c2N1CCOc1ccc2ccccc2c1 46084935 KMDLGRFSSOSCFA-NKFKGCMQSA-N 401.249 4.751 30 40 HJEB COC(=O)c1ccc(C)c(/N=C/c2cc(Br)c(Br)o2)c1 59104376 DTVNSLSKFFLOPT-REZTVBANSA-N 401.054 4.650 30 40 HJEB O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1ccccc1 104300076 RYNTVPPOIBSTDL-SYECHMLWSA-N 413.502 4.565 30 40 HJEB C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1ccc2ccccc2c1 225066041 AQNDUSHXBYKJPM-UHFFFAOYSA-N 409.507 4.706 30 40 HJEB COC(=O)c1cccc(/N=C/c2cc(Br)c(Br)o2)c1C 408952241 LRVDQJJENQMSOW-REZTVBANSA-N 401.054 4.650 30 40 HJEB COc1cc2c(cc1/C=C1/SC(=Nc3cccc(Cl)c3Cl)NC1=O)OCO2 408964051 FKXXEVNIIJNBHA-GIDUJCDVSA-N 423.277 4.622 30 40 HJEB Cc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)o1 409319992 ANMBGLCOGOEYGA-UHFFFAOYSA-N 414.303 4.990 30 40 HJEB N#Cc1ccc(Nc2cccc([C@@H]3CCCN3Cc3cccn3-c3ccccn3)n2)cn1 585295307 UIBMEEOUODGAKV-QHCPKHFHSA-N 421.508 4.615 30 40 HJEB COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(C)o2)C4=O)cc1 604405109 WVNSLBYTBHLOQU-HDOAHBKWSA-N 402.402 4.654 30 40 HJEB biogenic Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)c(C)c1 5578352 IHGRUDSAZWJHBE-QGZVFWFLSA-N 401.919 4.513 30 40 HJEB CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(N4CCCC4)c(F)c3)S2)cc1 6566002 ZWMUICWROITLAQ-XSFVSMFZSA-N 411.502 4.716 30 40 HJEB Cc1ccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3cccc4ccccc34)S2)cc1F 8295313 OFFXJAXPEOZMMW-IBGZPJMESA-N 407.470 4.535 30 40 HJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)ccc1OCC#N 8363024 WYIOFYDIPBPDRL-DBSKITMISA-N 421.522 4.920 30 40 HJEB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(Cl)c(C#N)c1 12789935 VZMDHOUTRGCTHE-FDBJDISXSA-N 413.949 4.507 30 40 HJEB Cc1cc(O)c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c(=O)o1 16407450 ADZPURGOVMXJQT-FMIVXFBMSA-N 416.408 4.542 30 40 HJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@@H](C)CC2=O)N1 26456699 OPZQYZBSSBYJKN-JLCFBVMHSA-N 421.928 4.896 30 40 HJEB CCCCC(=O)Nc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)cc1OC 32115199 PJASZZTYOHBYAA-SRZZPIQSSA-N 405.838 4.842 30 40 HJEB Cc1cc(C)c2nc3c(cc2c1)CN(Cc1cccnc1)/C(=N/C[C@@H]1CCCO1)S3 35314476 LXLMCYPYIJXSMT-TYGLDRHGSA-N 418.566 4.890 30 40 HJEB N#Cc1cccc(-c2csc(NC(=O)CCCc3nc(-c4cccs4)no3)n2)c1 89780871 AQUVXSYHXIFBCU-UHFFFAOYSA-N 421.507 4.755 30 40 HJEB CC/N=C1\S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)N1CC 109596656 ALISRODVQSMCNR-XXUJCTABSA-N 405.863 4.820 30 40 HJEB CCn1c(N/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)nc2ccccc21 408692149 FLCVIFRFYNNUFY-BUVRLJJBSA-N 415.453 4.989 30 40 HJEB COc1ccc(C/N=C2/NCCCCCOc3ccccc3Oc3ncccc32)cc1 643571654 OBXXVIDZGWTKTN-UHFFFAOYSA-N 417.509 4.982 30 40 HJEB CCCSc1nnc(N2C(=O)C[C@H](c3ccsc3)C3=C2CCCC3=O)s1 2504220 QVTSTIRYBAHTGT-GFCCVEGCSA-N 405.570 4.629 30 40 HJEB C=CCN1C(=O)[C@@H](Cc2ccc(Cl)cc2)S/C1=N/N=C(/C)c1ccc(F)cc1 4193990 CYGWYYUXILCFSL-FXEJIMMOSA-N 415.921 4.932 30 40 HJEB COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Oc1ccc(-c2ccc(C#N)cc2)cc1 6409194 UNQDIYRMLCTAOD-HNNXBMFYSA-N 417.421 4.548 30 40 HJEB C[C@@H](Sc1ncnc2ccccc12)C(=O)Nc1sc2c(c1C#N)CCCCC2 8313088 ZOFLODISLSFTGG-CYBMUJFWSA-N 408.552 4.951 30 40 HJEB COc1ccc(Cl)cc1/C=C1\SC(=Nc2cc(Cl)ccc2OC)NC1=O 408874078 YDKVSZPTUBAZRY-PXNMLYILSA-N 409.294 4.902 30 40 HJEB N#Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 883806 USUSQQXWWQVURN-UHFFFAOYSA-N 414.412 4.765 30 40 HJEB CCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 4083607 QMWIFRGRMGOLIY-JAWGUTFFSA-N 400.559 4.998 30 40 HJEB biogenic COc1ccc(/C=C/C(=O)c2ccc(OC(=O)c3cccs3)cc2)c(OC)c1OC 4118236 WCUWYJGOMIXYIU-XYOKQWHBSA-N 424.474 4.889 30 40 HJEB COc1cccc([C@H]2CC(=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)c1OC 4944843 CYAVAEZAACZATB-GOSISDBHSA-N 405.494 4.868 30 40 HJEB Cc1ccccc1[C@@H]1N=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CC(C)(C)C2 5705550 WWLLXVNGEGENCP-NRFANRHFSA-N 400.482 4.892 30 40 HJEB Cc1ccc(-c2csc3ncnc(SCC(=O)NC4(C#N)CCCC4)c23)cc1 7234166 AGWQTEBXPRRXQB-UHFFFAOYSA-N 408.552 4.711 30 40 HJEB CCOc1ccc(N/N=C(\C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1 8738389 KJTOWJKNYNZEHK-NLRVBDNBSA-N 416.462 4.655 30 40 HJEB Clc1ccccc1/C=N\OCc1nc2c3c4c(sc3ncn2n1)CCCCC4 13645028 QUSHASXLMGDZAG-RMORIDSASA-N 411.918 4.812 30 40 HJEB COc1ccc(CN/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)cc1OC 20195924 YCVGASURFQBIRN-FSJBWODESA-N 415.833 4.649 30 40 HJEB C=CCn1c(SCc2ccc(OC)cc2)nnc(Nc2ccc(C(C)C)cc2)c1=O 28537714 RQZDJHGYNNRUHO-UHFFFAOYSA-N 422.554 4.992 30 40 HJEB Cc1cccc2cc(C#N)c(NCCCNC(=S)Nc3ccccc3Cl)nc12 35292333 ZBCNABWSMPPAOI-UHFFFAOYSA-N 409.946 4.857 30 40 HJEB CCc1ccccc1NC(=O)COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 408576645 YDEICEMTVAOREO-UHFFFAOYSA-N 411.457 4.729 30 40 HJEB COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 409299806 VNASOGSBDDDRBV-UHFFFAOYSA-N 423.394 4.973 30 40 HJEB COCCCN1C(=O)/C(=C/c2cc(Cl)ccc2OC)S/C1=N\c1ccccc1 4526117 KNTHHYRRMGWBAL-IVTNFPRSSA-N 416.930 4.989 30 40 HJEB O=[N+]([O-])c1cccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)c1 4738160 XJEICDQXPVNBGD-GIJQJNRQSA-N 403.261 4.927 30 40 HJEB CCOC(=O)c1ccc(N2[C@@H](C#N)c3ccccc3O[C@@H]2c2ccccc2O)cc1 5012033 MJHKXAUJNSYQHX-NZQKXSOJSA-N 400.434 4.731 30 40 HJEB O=C(C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 5483520 UPTFFNONMZWBJJ-FQEVSTJZSA-N 405.837 4.829 30 40 HJEB C=CCNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1 6357555 RLFQEGJIPRWWGC-UHFFFAOYSA-N 420.582 4.685 30 40 HJEB C=CCn1c(-c2ccc(Cl)cc2)cnc1SCc1cc(=O)n2ccc(C)cc2n1 9466186 FWLZBKHKRUQLAX-UHFFFAOYSA-N 422.941 4.998 30 40 HJEB O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cc(C2CC2)nn1-c1ccccc1 12537030 KILXVMXGAUKSDJ-UHFFFAOYSA-N 404.473 4.797 30 40 HJEB CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O)c(Br)c3)S2)cc1 16161381 JGVLYVNLHQYKHB-YBEGLDIGSA-N 403.301 4.609 30 40 HJEB COc1c2c(cc3c1[C@H](CC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C)N(C)CC3)OCO2 20111981 PXGZVCMWRIZPLL-XIKIPACMSA-N 411.542 4.851 30 40 HJEB biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(C)cc2)cc1F 26458908 JWERLFICFXTTPN-OAQYLSRUSA-N 421.424 4.514 30 40 HJEB COC(=O)C1=C(C)N(c2ccc(Cl)c(Cl)c2)/C(=C\c2ccc(OC)cc2)C1=O 34762674 RETXGMPSOGPKLU-ZDLGFXPLSA-N 418.276 4.879 30 40 HJEB COc1ccc2[nH]c(C)c(CCNC3=C(C(C)=O)C(=O)C[C@H](c4ccccc4)C3)c2c1 100147569 ZGTGTMNGUGAGNO-LJQANCHMSA-N 416.521 4.607 30 40 HJEB Cc1cccc(/N=C2/S[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)C(=O)N2C)c1 101650870 KGSDVFQBDZCLOS-LRWZUSMTSA-N 401.919 4.547 30 40 HJEB C[C@@H]1CC[C@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C=O)N2C1 118936284 LHZGBHHAQLAXEG-VKROHFNGSA-N 411.630 4.834 30 40 HJEB Cc1ccc(N/N=C2\C(=O)N(C3CSC3)c3ccc(C(F)(F)F)cc32)cc1C 223744666 CDAAMRMPOMSVQH-BWAHOGKJSA-N 405.445 4.600 30 40 HJEB CCOc1cc(/C=C(\C(=O)c2cccs2)C(=O)C(F)(F)F)cc(Cl)c1O 408563970 SYTCSRBHYBPNEL-UXBLZVDNSA-N 404.793 4.904 30 40 HJEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2cc3c(cc2Cl)OCO3)S1 408862509 KQFFQIADLKFIIP-SOFYXZRVSA-N 407.278 4.922 30 40 HJEB CCOc1cc(/C=N\Nc2ccccc2)ccc1OCC(=O)Nc1ccccc1OC 409021208 ZBELHLXTFHUATI-XYGWBWBKSA-N 419.481 4.557 30 40 HJEB C/C(=N\C[C@H](C)/N=C(\C)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O 4262734 WSGCDDIRZHWQPY-JBEOXINWSA-N 414.461 4.606 30 40 HJEB C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nc2sc3c(c2c1=O)CCCC3 5100104 NVVFWWQYAKUTAN-UHFFFAOYSA-N 413.524 4.723 30 40 HJEB Sc1nnc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/C(Cl)=C/c1ccccc1 9360882 HYHKEFFJQAONKP-HNYPPXODSA-N 406.902 4.738 30 40 HJEB COc1cccc(/C=C2\Oc3cc(OC(=O)c4cccc(OC)c4)ccc3C2=O)c1 12858974 SBZSIYBMAVXMOO-UUYOSTAYSA-N 402.402 4.539 30 40 HJEB biogenic COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)C4CCCCC4)ccc3C2=O)c1 12862711 XNOGOXCMOGHVJN-XKZIYDEJSA-N 408.450 4.806 30 40 HJEB biogenic Cc1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)NC2CCCCC2)cc1 13757097 HACLICDAIITGFI-VYVDHXHBSA-N 420.604 4.501 30 40 HJEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1 29840315 OVBZZJYDAJKUQQ-VWLOTQADSA-N 412.537 4.521 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(N4CCCCC4)cc3)S2)cc1 408953934 QSAGEDPDMZARTB-LTGZKZEYSA-N 407.539 4.967 30 40 HJEB COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccccc4C#N)o3)S2)cc1 1096312 MTWZONQXIZPGMO-UDWIEESQSA-N 401.447 4.718 30 40 HJEB COc1ccc(Oc2cc(NC(=O)[C@H](C)Oc3ccc(C#N)cc3)ccc2OC)cc1 11295082 CABSXCJRJPEECS-INIZCTEOSA-N 418.449 4.774 30 40 HJEB COc1ccc(/N=C(\C)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1O 100370379 UKCFWKXSWIZWNO-MFKUBSTISA-N 400.434 4.551 30 40 HJEB O/N=C\c1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1 226327423 XAQABUCKMXWKPZ-WSVATBPTSA-N 422.049 4.985 30 40 HJEB CC/N=C1\S/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C(=O)N1CC 408781412 CJRIJFNYZMUXBE-STCVOBJUSA-N 404.875 4.610 30 40 HJEB CCN1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)SC1=Nc1ccccc1 409246449 IMVYOXWIJFOLOQ-UBWZAKNHSA-N 417.490 4.799 30 40 HJEB C=CCOc1ccc(/C=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)cc1OC 5917242 GJIYMPRKRMFZJU-CPNJWEJPSA-N 413.520 4.674 30 40 HJEB N#Cc1cc(-c2nc(-c3ccccc3)cs2)c(N)nc1SCC(=O)c1ccc[nH]1 13150140 ARLGVRIGBJJTJF-UHFFFAOYSA-N 417.519 4.629 30 40 HJEB C=CCN(CCCCCC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 27741980 OACANNUDYLGXLY-UHFFFAOYSA-N 400.544 4.696 30 40 HJEB C=CCN1c2ccc(C(=O)Nc3ccc(C)c(C)c3)cc2-c2ccccc2S1(=O)=O 33271887 UJTRUHOIBPGFRB-UHFFFAOYSA-N 418.518 4.917 30 40 HJEB CCOC(=O)/C(=N\Nc1ccccc1Cl)c1cnc(Nc2ccccc2)s1 57472755 LAPGZWGSSXCKJL-ULJHMMPZSA-N 400.891 4.919 30 40 HJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(Cl)cc3C)N(C)C2=O)cc1 101651139 IIDPEPAKHWSEIK-LRWZUSMTSA-N 401.919 4.547 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccccn4)c3C)S2)cc1 408955967 ZFWRDNDYXUBVNA-XSFVSMFZSA-N 418.522 4.779 30 40 HJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(C(C)C)c1C 409297999 MACBFHAZMZKHJV-UHFFFAOYSA-N 415.335 4.603 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1ccc(OC)cc1 2453969 YCKIRKVDDNEBKQ-UHFFFAOYSA-N 422.554 4.994 30 40 HJEB CN(CCC#N)c1ccc(/C=C2/N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1 3339855 KXKUMFNBGMIDOM-WOJGMQOQSA-N 400.265 4.688 30 40 HJEB C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)SC1=S 5171725 CXYYUUUTOXUXKI-OQLLNIDSSA-N 406.872 4.895 30 40 HJEB CCC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2C)C1=O 5738726 XLXBEMZMGRFILZ-HTIXJGPSSA-N 410.499 4.537 30 40 HJEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(Cl)c2)[C@@H]1c1ccccc1F 6000239 UUSHAYPCNPJRGM-IBGZPJMESA-N 415.848 4.642 30 40 HJEB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)CCOc2ccccc2)c1C#N 9390687 BVYOLTCEPNBDBP-UHFFFAOYSA-N 420.490 4.655 30 40 HJEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OCc2cn3ccccc3n2)cc1 9683030 ZTVCLGHCXAELGR-DEOSSOPVSA-N 410.477 4.666 30 40 HJEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cccc(C)c2)C3=O)cc1 11869739 MTYKQSVKYKIQRY-QRVIBDJDSA-N 400.430 4.977 30 40 HJEB C=CCn1c(SCc2cc(Cl)c3c(c2)OCCCO3)nnc1-c1ccco1 22069229 VWDFMSSNUCDSGV-UHFFFAOYSA-N 403.891 4.831 30 40 HJEB COc1ccc(CNC(=O)CSc2nc3ccc(C(C)C)cc3cc2C#N)cc1 35288918 PZTSIMDRHJWXKN-UHFFFAOYSA-N 405.523 4.647 30 40 HJEB C=CCc1cc(CN2[C@@H]3CC[C@@H]2CC(O)(c2ccc(F)cc2)C3)cc(OC)c1OC 100765832 UXUCGNUHFAVIIJ-FGZHOGPDSA-N 411.517 4.586 30 40 HJEB Cn1cc(Br)c(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)n1 2744605 OUZHBPHLENRFMZ-JTQLQIEISA-N 421.364 4.519 30 40 HJEB N#CCCN(C(=O)CSc1ncc(C(F)(F)F)cc1Cl)c1ccccc1F 3430150 YOVGBYUBXJFAFB-UHFFFAOYSA-N 417.815 4.932 30 40 HJEB COC(=O)[C@H]1C2=C(C(=O)CC1(C)C)[C@@H](c1cccnc1)c1c(ccc3ccccc13)N2 4708013 XIHBLSKXRGYKBR-NZQKXSOJSA-N 412.489 4.835 30 40 HJEB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 19905021 UWQXWOJVNASZLI-JOCHJYFZSA-N 417.465 4.510 30 40 HJEB C/C(=N\Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1)c1c[nH]c2ccccc12 59417927 LIQCCAJYZVHWCZ-MUFRIFMGSA-N 412.501 4.533 30 40 HJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc4ccccc4c3)[C@H]2c2ccccc2)no1 102712179 SFGWQLHTFWLUTM-HOGKFDNTSA-N 410.429 4.763 30 40 HJEB Fc1ccccc1COc1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1 409060313 PQURHNCSDQWOOJ-ZVHZXABRSA-N 404.470 4.834 30 40 HJEB O=C(COc1ccccc1/C=N/Nc1ccc(C(F)(F)F)cn1)Nc1ccccc1 409104607 GAIPGAAFGUGLML-RPPGKUMJSA-N 414.387 4.564 30 40 HJEB CC[C@@]1(C)Cc2c(sc3nc(SCCC#N)n(-c4ccccc4)c(=O)c23)CO1 2281878 WWCWAWJFLLTPKX-NRFANRHFSA-N 411.552 4.694 30 40 HJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC(C)C)cc1 4412609 CBPSBXKFIYDUBV-AECOYVPUSA-N 420.509 4.705 30 40 HJEB C=C(Br)Cn1c([C@H]2CC(=O)N(c3cccc(C)c3)C2)nc2ccccc21 5235743 XQGBYRJTMLLLRI-INIZCTEOSA-N 410.315 4.774 30 40 HJEB CCCCCCc1ccc(OCCOc2ccc(/C=N/n3cnnc3)cc2OC)cc1 5860511 UKDUYJYCFRPYRM-WPWMEQJKSA-N 422.529 4.750 30 40 HJEB N#Cc1cccc(O[C@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)c1 7441520 BDHPQMSTRGOJSH-FQEVSTJZSA-N 407.813 4.879 30 40 HJEB CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)ccc1OCc1ccccc1C#N 27531625 HJCBGQWSZFYMIW-UDWIEESQSA-N 424.547 4.757 30 40 HJEB O=C(Nc1ccc(OC(F)F)cc1OC(F)F)N1CCC[C@H](C(F)(F)F)C1 57616251 HWRSHTUTJSZGLK-QMMMGPOBSA-N 404.282 4.696 30 40 HJEB N#Cc1ccc(CN2CCC([C@H]3CCCCCN3C(=O)c3ccccc3)CC2)cc1 71889314 ULOGWSREATWBRP-RUZDIDTESA-N 401.554 4.855 30 40 HJEB COc1ccc(-c2c(C#N)cnc3c(/N=N\c4ccccc4Cl)c(N)nn23)cc1 97411223 HKGVOLXYUMFMRY-QPLCGJKRSA-N 403.833 4.928 30 40 HJEB CCOC(=O)c1ccc(/N=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)cc1 100216230 XOUOELRCTUYDKI-XYGWBWBKSA-N 402.450 4.631 30 40 HJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 102723867 IXBTVVYFIXFCKZ-JBCNATCCSA-N 416.477 4.907 30 40 HJEB COc1cc(/C=N/n2cnnc2SC)cc(Cl)c1OCc1ccc(Cl)cc1 408814574 HIYSTBYRJCHYBL-LSFURLLWSA-N 423.325 4.777 30 40 HJEB CCOC(=O)c1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc1 408863641 PWJVMZJTJSVBRV-YVLHZVERSA-N 400.887 4.717 30 40 HJEB C#C[C@@H]1CCCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 1557238182 GYKDKRKUSYVEKN-CQSZACIVSA-N 413.399 4.702 30 40 HJEB C(=N/c1ccc(-c2ccccc2)cc1)\c1ccc2c(c1)OCCOCCOCCO2 1078910 UAKROFSJRHSSBP-LGUFXXKBSA-N 403.478 4.909 30 40 HJEB COc1c2occc2c(OC)c2c(=O)cc(C(F)(F)C(F)(F)C(F)(F)F)oc12 2133698 IUJJLNFUGXXBAR-UHFFFAOYSA-N 414.229 4.846 30 40 HJEB biogenic N#Cc1ccccc1NC(=O)CNc1ccc([C@@H](C#N)c2ccccc2)c(Cl)c1 3413494 NWAOXDQPBRIFNQ-FQEVSTJZSA-N 400.869 4.918 30 40 HJEB COc1ccc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1OC 8493351 UBNPOFNNRDDXRA-OQLLNIDSSA-N 409.294 4.902 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O)c1ccccc1Br 9161210 RKLYNIZDUYWEOJ-GRSHGNNSSA-N 422.234 4.680 30 40 HJEB CN1C(=O)/C(=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c2ccccc21 15018513 SOXLRZVBMFWGKR-IEMXZINYSA-N 411.486 4.842 30 40 HJEB COc1ccc(C(=O)C2=CN(c3cccc(C)c3)c3cc(F)ccc3S2(=O)=O)cc1 32984365 IVVDNIHBQSLDQB-UHFFFAOYSA-N 423.465 4.792 30 40 HJEB COc1cc(C(=O)Oc2ccc(C(=O)/C=C\c3ccccc3)cc2)cc(OC)c1OC 33701468 WHXLPUPNELYISP-ZROIWOOFSA-N 418.445 4.828 30 40 HJEB COc1ccc2cc(C#N)c(SCC(=O)Nc3nc4ccc(C)cc4s3)nc2c1 57775110 RCXMNJUFNFJJFF-UHFFFAOYSA-N 420.519 4.764 30 40 HJEB O=S(=O)(NCc1ccc(/C=N/c2cccc(C(F)(F)F)c2)o1)c1ccccc1 408775702 JDHRNMBAIJQTIF-FSJBWODESA-N 408.401 4.528 30 40 HJEB O=[N+]([O-])c1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)c([N+](=O)[O-])c1 408820733 ZLTWBHHBDSQGSQ-YDZHTSKRSA-N 415.409 4.952 30 40 HJEB C=CCN1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(CC)cc2)CC1=O 4386009 IHIZYUZCWBXOCL-FQEVSTJZSA-N 403.526 4.570 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc4ccccc4c3)[C@@H]2c2ccccc2)no1 5800532 DMWNBZWRWIQUGQ-QFIPXVFZSA-N 410.429 4.919 30 40 HJEB C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1C1CCCCC1 6790465 RIHUWXHNNWJFAW-UHFFFAOYSA-N 404.967 4.574 30 40 HJEB C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3c(F)cccc3Cl)ccc21 8958750 MXYQUTBHFSYJSD-UHFFFAOYSA-N 402.853 4.669 30 40 HJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1cccc(F)c1 12391074 FWHJIOWJQIFHMM-UHFFFAOYSA-N 412.486 4.515 30 40 HJEB C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cc(C)cc(C)c2)cc1OC 12756742 TXOJLDQQODPSIA-QFIPXVFZSA-N 409.526 4.698 30 40 HJEB COc1cc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3onc(C)c32)ccc1O 13552457 JZLUKWHBONMASN-ZHRRBRCNSA-N 402.450 4.655 30 40 HJEB CCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2F)S/C1=N\c1ccccc1C 28706078 NRZZXMMYCZSCFR-IIPXAIGGSA-N 417.481 4.644 30 40 HJEB Cc1cc(C)c2nc(NCCCNC(=O)Nc3c(C)cccc3C)c(C#N)cc2c1 35312783 HKBCIYJCWMRUKO-UHFFFAOYSA-N 401.514 4.964 30 40 HJEB CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC(O)=C(O)C1=O 100047720 NULLRXHRYOXSEW-DYESRHJHSA-N 414.539 4.625 30 40 HJEB in-vitro Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nncs3)[C@H]2c2ccc(C(C)C)cc2)cc1 102873019 QXBYQHKCNHYPFC-WOOAAIBNSA-N 419.506 4.596 30 40 HJEB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@H]5C(=O)C=C(C)C[C@@H]5C[C@H]4[C@@H]3CC[C@@H]2C1 118915649 XQNWOIOMJJWHCN-SBWZQNDWSA-N 412.570 4.901 30 40 HJEB in-vitro CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2Cl)S/C1=N/c1ccc(OC)cc1 409246486 BXABUKQCDXYVDH-WZOFUNJYSA-N 417.874 4.881 30 40 HJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2)o1 409302143 FJABUTJUFQQCRN-UHFFFAOYSA-N 408.255 4.610 30 40 HJEB CCOC(=O)c1c(/N=C/c2cc(Br)ccc2O)sc(C(C)=O)c1C 1433483 LKCPSBPKKNXHBX-UFWORHAWSA-N 410.289 4.655 30 40 HJEB C=CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1cccc(C)c1 2635002 KEDOSMPFKMUAFP-UHFFFAOYSA-N 404.539 4.511 30 40 HJEB COc1cccc(OCCNC(=O)c2ccccc2Sc2ccccc2C#N)c1 3094699 JTUSBHLHPDTFJK-UHFFFAOYSA-N 404.491 4.527 30 40 HJEB CCc1ccc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 4066717 FUDSKTNZQNSESU-QHCPKHFHSA-N 406.570 4.866 30 40 HJEB COc1cc(/C=N/Nc2ccccc2C)c(Br)c(Br)c1O 5421126 GUTXGAVNSWURGP-QGMBQPNBSA-N 414.097 4.680 30 40 HJEB CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccccc1Cl)[C@@H]1C(=O)CC(C)(C)C[C@]1(O)O2 5734450 UKZIJXQQAJBULQ-MSYCTHLASA-N 402.918 4.791 30 40 HJEB C=CCN(CC=C)C(=O)[C@H]1CS[C@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C 9849947 HZLYZKBFVRVQSU-IEBWSBKVSA-N 422.978 4.892 30 40 HJEB Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)cc1 18068343 GASRERMOFFJAAA-HXUWFJFHSA-N 404.853 4.826 30 40 HJEB COC(=O)C[C@@H](O)CC(=O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C 35951657 KYRVMHRSMHMKAP-SJFMBGHLSA-N 423.484 4.925 30 40 HJEB N#Cc1ccc(N2CCC([C@H]3CCCCCN3C(=O)Nc3ccccc3)CC2)nc1 69877438 UTZJWPYAMBZABS-JOCHJYFZSA-N 403.530 4.646 30 40 HJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3cc(Cl)ccc3C)N(C)C2=O)cc1 101651052 LPILTKDFJPPJMZ-OLRQPGBRSA-N 401.919 4.547 30 40 HJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc4ccccc4c3)[C@@H]2c2ccccc2)no1 102712182 SFGWQLHTFWLUTM-MOBKVPTQSA-N 410.429 4.763 30 40 HJEB CSc1ccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 1427402 BBDUJVKLHWTFJZ-QUCCMNQESA-N 406.551 4.602 30 40 HJEB CS/C(=N/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1)OC1CCCCC1 4833228 ZWDBNWLCKYWDIH-VWXSODCQSA-N 416.568 4.890 30 40 HJEB CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O 5164960 GBGVDCGNUSTAPV-IPHDDYSGSA-N 407.249 4.940 30 40 HJEB N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1 19117333 XHCFTLOUTQFMBF-UHFFFAOYSA-N 404.882 4.884 30 40 HJEB COc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)ccc2C#N)cc1OC 33011106 PIMKULYPTFQIBX-UHFFFAOYSA-N 419.506 4.677 30 40 HJEB Cc1cccc(OCCN2C(=O)/C(=N\Nc3ccc(Cl)cc3)c3ccccc32)c1 46084820 FBVKDHCNIQQRQL-ROMGYVFFSA-N 405.885 4.890 30 40 HJEB O=[N+]([O-])c1cccc(-n2cccc2/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 409109174 ZCTMBKVYRDPXPF-SSDVNMTOSA-N 419.319 4.759 30 40 HJEB COc1cc(/C=N/N=c2/scc(-c3ccccc3)n2-c2ccc(O)cc2)ccc1O 955951 SBVRLMNSGAUOIQ-ULSSEVJHSA-N 417.490 4.560 30 40 HJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)cc2)cc1 9272435 SXKIAWCZRRRSFP-HXUWFJFHSA-N 423.852 4.720 30 40 HJEB N#Cc1c(SCC(=O)c2ccc(-c3ccccc3)cc2)sc2c(O)cc(=O)[nH]c12 13990406 BBTMGCGSGZMERX-UHFFFAOYSA-N 418.499 4.809 30 40 HJEB O=C1/C(=N/Nc2ccc(Br)cc2)C(c2ccccc2)=NN1c1ccccc1 101075743 KOOWSMUIUKBHGO-HIXSDJFHSA-N 419.282 4.668 30 40 HJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)c(C)c1 101650419 YJUBZCGHQUILKE-LRWZUSMTSA-N 419.909 4.686 30 40 HJEB CCOc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1Br 408532356 UKWHXTIHIWIZDO-WJDWOHSUSA-N 403.301 4.739 30 40 HJEB Cc1ccccc1N=C1NC(=O)/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)S1 408721704 XGNJEWPEUWWDIH-DHDCSXOGSA-N 418.272 4.557 30 40 HJEB O=[N+]([O-])c1ccc(-n2cccc2/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 409102948 BYGFUBMWGQXFII-SSDVNMTOSA-N 419.319 4.759 30 40 HJEB COc1cccc(/C=N/c2ccc(C(=O)O)cc2C)c1OCc1ccc(C(=O)O)cc1 409187328 OZFUKROYVCTIRC-DHRITJCHSA-N 419.433 4.730 30 40 HJEB O=C(Nc1ccc(C(F)(F)F)nc1)c1cnn(-c2cccc(F)c2)c1C(F)(F)F 1535511489 AXOHSDPGKHJKES-UHFFFAOYSA-N 418.272 4.696 30 40 HJEB C=C(C)CSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)COC(C)(C)C3 1247523 LNOXPASITUJKFO-UHFFFAOYSA-N 407.539 4.609 30 40 HJEB C[C@]1(c2ccc(C#N)cc2)Nc2ccc(I)cc2[C@H]2OCC[C@@H]21 4623796 IYHJIZMFIDTGES-QXAKKESOSA-N 416.262 4.581 30 40 HJEB C=CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccccc2C)c2cc(Cl)ccc21 32092099 FTJPYMONOLCIJI-HSZRJFAPSA-N 418.884 4.645 30 40 HJEB C=CCN1c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2-c2ccccc2S1(=O)=O 33271892 PWYHXUCDGADFTO-UHFFFAOYSA-N 424.909 4.954 30 40 HJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)cc1 101650354 YDCNVPGISQEOGB-DPFXTCQJSA-N 422.337 4.892 30 40 HJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)cc1C 101650411 XWCPVARLGNJLNB-OCLJWFPGSA-N 419.909 4.686 30 40 HJEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(/C=N/O)cc1Br 409091166 PXERWHFODXXMKN-FBCYGCLPSA-N 405.126 4.977 30 40 HJEB N#Cc1cc(Cl)cc(Br)c1N1CCC(C(=O)NC2CCCCC2)CC1 519013907 LXSFUCWAORELAY-UHFFFAOYSA-N 424.770 4.639 30 40 HJEB CCCCC(=O)O/N=C1\C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21 3064171 APYBTBNXSSGTRC-NMWGTECJSA-N 405.281 4.978 30 40 HJEB Cc1ccc(/N=C/c2ccc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1 3117373 BUZFTGYLEIMQRK-LPYMAVHISA-N 405.366 4.781 30 40 HJEB CCOC(=O)c1ccc(/N=C(\c2cccs2)N(C)/C(=N/C)c2cccs2)o1 3195653 LEYZKKUTYVVLBF-PHEFWILJSA-N 401.513 4.666 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(Br)cc1 3641102 LRCCWQFESXSEFI-SFHVURJKSA-N 424.294 4.581 30 40 HJEB CCC[C@@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccccc2C)C1=O 5092288 IOFNLCLRZCYJCD-DZRHBTRISA-N 408.571 4.695 30 40 HJEB CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(Br)cc2)NC(=O)N1 5517297 FSTWDKBRNBVRNM-INIZCTEOSA-N 405.679 4.613 30 40 HJEB C=CCSc1nnc(NC(=O)Cc2sc(C)nc2-c2ccc(C)cc2)s1 6947580 VSUHJAULMUDBEH-UHFFFAOYSA-N 402.570 4.738 30 40 HJEB O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cc(F)cc(F)c1)n1ncnc1N2 18222421 YSYVWXUWTCHSJG-YUNKPMOVSA-N 412.827 4.625 30 40 HJEB Cc1ccc2cc(C#N)c(NCCCNC(=O)C34CC5CC(CC(C5)C3)C4)nc2c1 20151474 JOPJZEYHPAPHJD-UHFFFAOYSA-N 402.542 4.550 30 40 HJEB C=CCN(c1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1)S(=O)(=O)c1ccccc1 224369718 PQXHZRRNNXJLQC-UHFFFAOYSA-N 420.534 4.937 30 40 HJEB CC(C)Cc1nnc(/N=C2/S/C(=C\c3ccc4ncccc4c3)C(=O)N2C)s1 256055776 STADIWANVQZMKG-FTPGLHQHSA-N 409.540 4.519 30 40 HJEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC 408779054 PZHBHEQWZHGKGF-VNSJDZJPSA-N 424.566 4.984 30 40 HJEB CC(C)COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)c1 409059308 WGSHAYGFWDXLLM-AUEHGNIOSA-N 410.495 4.653 30 40 HJEB CCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409292925 VXWUTFHHSTYWHZ-UHFFFAOYSA-N 420.469 4.633 30 40 HJEB C=C(Cl)CSC1=N/C(=C/c2ccc3c(c2)OCO3)C(=O)N1c1ccc(C)cc1 4516011 QLJPYNFCNPYTRV-RQZCQDPDSA-N 412.898 4.953 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nn1[C@H]2c1ccncc1 4748779 PIDJLYDIMTXPOQ-FQEVSTJZSA-N 417.538 4.624 30 40 HJEB CCCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)Nc3sc(C#N)c(N)c32)cc1 4813633 HCZKBWKBCSAWMF-GOSISDBHSA-N 411.527 4.775 30 40 HJEB O=C(/C=C/c1ccc2c(c1)OCCO2)c1c(-c2ccccc2)c2ccccc2[nH]c1=O 5125448 JMVSBYNBFIXCJN-ZRDIBKRKSA-N 409.441 4.862 30 40 HJEB CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 6782321 CVPUNFTWQMQUAK-YLJYHZDGSA-N 411.523 4.629 30 40 HJEB C=CCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CCCC)cc3)S2)cc1 6890835 LFMODBDTVPBAEJ-YALBQKEFSA-N 421.566 4.758 30 40 HJEB C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@H](C)Oc1cccc(C)c1 7780919 FGKMRUDEJBVLIH-INIZCTEOSA-N 411.889 4.681 30 40 HJEB COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)c1 9111012 CGFGBNVYSHIFAH-HSZRJFAPSA-N 413.473 4.516 30 40 HJEB N#CCCn1cc(C(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)c2ccccc21 9353544 GKVNJHNFDAIWQI-UHFFFAOYSA-N 421.913 4.968 30 40 HJEB N#Cc1ccccc1Cn1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c2ccccc21 9846639 AMFSZPGGJOUPQZ-OEAKJJBVSA-N 418.456 4.659 30 40 HJEB C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)Nc1ccnc(Cl)c1 20731583 NLJAVKWDOBMKBW-UHFFFAOYSA-N 412.873 4.676 30 40 HJEB biogenic C[C@@H](Oc1ccccc1C#N)C(=O)Nc1nc(-c2ccc(F)cc2Cl)cs1 29823392 XHISSOSIVOKVNW-LLVKDONJSA-N 401.850 4.880 30 40 HJEB Cc1ccc(-c2cc(N3CCN(c4ncccn4)CC3)c(C#N)c3c2CCCC3)cc1 96319423 BUTUJVHNTWZCFK-UHFFFAOYSA-N 409.537 4.529 30 40 HJEB CCN1C(=O)/C(=C\c2c(F)cccc2Cl)S/C1=N\c1ccc(C(=O)OC)cc1 101509247 KYDJOPZJVSBYNA-BPRJVQAXSA-N 418.877 4.890 30 40 HJEB CCCCCCCc1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1C 408560894 QNUHLOJNZYCTKO-UHFFFAOYSA-N 404.624 4.505 30 40 HJEB C#CCOc1ccc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1CC=C 408784849 UHGOUHTXOTXPQC-FVIVVMBBSA-N 404.535 4.589 30 40 HJEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCC#N 408807693 DONXIDIGANFWOA-HKWRFOASSA-N 420.490 4.957 30 40 HJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OCc1ccccc1 409202920 UIAANLQWTLDMNF-LPYMAVHISA-N 422.397 4.537 30 40 HJEB CCOc1ccc(/N=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)cc1 409213009 NWJOTTRKOPLXAW-PCLIKHOPSA-N 404.466 4.862 30 40 HJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=C/C=C/c1ccco1 409320924 CXCWYOOTFXKPRN-PTJWCIBCSA-N 400.276 4.813 30 40 HJEB CCCCc1ccc(/N=C2\NC(=O)[C@@H](Cc3ccc(C(=O)OCC)cc3)S2)cc1 2669336 MAAPDDKVJSKJDN-HXUWFJFHSA-N 410.539 4.668 30 40 HJEB N#Cc1cccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 3318515 UCMGNPSMHYRCHV-UHFFFAOYSA-N 407.429 4.569 30 40 HJEB C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2cc(Cl)ccc2c1=O 3357189 VRMVUYMSAVILJY-UHFFFAOYSA-N 405.306 4.864 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccn1-c1ccccc1F 6616263 VSDNNJUCDQBBPM-WPWMEQJKSA-N 408.436 4.876 30 40 HJEB C=CCNC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1C 12511886 KKRITRWIBZQENG-INIZCTEOSA-N 417.538 4.507 30 40 HJEB COc1cccc(CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)c1OC 15934679 MXTLLQMWRHTBRB-UHFFFAOYSA-N 418.518 4.999 30 40 HJEB COc1c(Cl)cc(C(=O)NC(=S)Nc2sc(C)c(C)c2C#N)cc1Cl 17089774 MLNZHYCDOPHPPQ-UHFFFAOYSA-N 414.339 4.679 30 40 HJEB C=CCN(CC=C)C[C@H](C(C)=O)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 31841554 IOCCDVLNDBHVFM-FYYLOGMGSA-N 417.505 4.510 30 40 HJEB Cc1cc(Oc2ncccc2C#N)ccc1NS(=O)(=O)C[C@@H](C)c1ccccc1 84093506 WGHJQBKMBWRSSM-QGZVFWFLSA-N 407.495 4.599 30 40 HJEB C=CCN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(OC)c(F)c1 225112279 DUQZKUYYZWZQGQ-UHFFFAOYSA-N 423.815 4.888 30 40 HJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1cccc(Cl)c1 408891275 NYLOSTXWZLDPJJ-FOKLQQMPSA-N 412.833 4.677 30 40 HJEB O=[N+]([O-])c1cccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2)c1 408930943 FDOLZLOBOOFDPY-KOEQRZSOSA-N 417.465 4.761 30 40 HJEB C[C@@]1(c2ccc(C#N)cc2)Nc2ccc(I)cc2[C@H]2OCC[C@@H]21 4623795 IYHJIZMFIDTGES-UHOSZYNNSA-N 416.262 4.581 30 40 HJEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccccc2n1C(C)C 6104779 XQPNJGWWJQTYGY-UHFFFAOYSA-N 400.529 4.602 30 40 HJEB O=C(NC1=C(Nc2ccc(F)cc2)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 8690526 FCYBOLGARAQDRF-UHFFFAOYSA-N 420.827 4.612 30 40 HJEB O=C(/N=C1/N=C2C=CC=CN2Cc2ccccc21)c1ccc(C(=O)c2ccccc2)cc1 13303054 DYPOIGAJYLFAKP-PBBVDAKRSA-N 417.468 4.802 30 40 HJEB Cc1c(/C=N/Nc2cccc(C(F)(F)F)c2)c(O)n2c(nc3ccccc32)c1C#N 17372098 YPDIQVKODQNIBF-KBKYJPHKSA-N 409.371 4.838 30 40 HJEB Cc1ccc(C)c(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)c1 20575618 GJMOQHQTRMVNPM-MOSHPQCFSA-N 424.547 4.851 30 40 HJEB C[C@H]1CCCN(Cc2c(O)ccc3c2O/C(=C/c2cn(C)c4ccccc24)C3=O)C1 20647744 RZMFNFXKVJUALX-PDYUXYPTSA-N 402.494 4.732 30 40 HJEB COc1cc(/C=C/C(=O)N[C@H](c2ccc(F)cc2)C2CCCC2)ccc1OCC#N 40117177 JYOWTTOWNBTINZ-DEZWEULXSA-N 408.473 4.798 30 40 HJEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(Sc3ccc(Cl)cc3)o2)cc1 59517310 TYWBLPKXDHSHHI-UDWIEESQSA-N 406.916 4.705 30 40 HJEB COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(Cl)c(C(=O)O)c3)c2C)cc1 408743428 UADUSKGHEASBKM-WYMPLXKRSA-N 410.857 4.983 30 40 HJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc(C)cc1 408750624 PMSZWQCHLQQXIV-CFRMEGHHSA-N 406.442 4.722 30 40 HJEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccccc1 409039883 XEUBBOIUHWXQQU-KALUYTGESA-N 424.316 4.988 30 40 HJEB Cc1ccccc1OCC(=O)Nc1sc(C(=O)Nc2ccccc2F)c(C)c1C#N 871436 HSANDJDEPLYOJH-UHFFFAOYSA-N 423.469 4.646 30 40 HJEB N#Cc1c(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)sc2c1CCCCC2 3248227 VWOCDXXVHZGAHF-UHFFFAOYSA-N 424.856 4.616 30 40 HJEB Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)n1 4312145 QOVCYFHIWDOKRR-HXUWFJFHSA-N 404.853 4.826 30 40 HJEB N#C[C@@H]1CC(c2ccccc2)=NN1c1ccc(Br)cc1Br 4903602 LHIIVUKQJIPVOC-ZDUSSCGKSA-N 405.093 4.718 30 40 HJEB N#Cc1ccc(SCCCSc2ccc(C#N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 6505421 QJXMABQQDVZLCF-UHFFFAOYSA-N 400.441 4.521 30 40 HJEB N#Cc1ccc(CSc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cc1 14111711 VWYSBVOTEPAHSP-UHFFFAOYSA-N 402.475 4.509 30 40 HJEB CCOC(=O)c1sc(NC(=O)c2sc(-c3ccccc3)nc2C)c(C#N)c1C 17343316 WGQZNKUMLPIPCF-UHFFFAOYSA-N 411.508 4.789 30 40 HJEB CCCOc1c(Cl)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OCC 20196537 FFILETVTRWMHLT-ZVHZXABRSA-N 406.910 4.668 30 40 HJEB CCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccccc2)CC1 20463849 AJBSPIIXRHMBBH-UHFFFAOYSA-N 423.564 4.942 30 40 HJEB Cc1ccc(CN2c3ccccc3C(=O)/C(=C\Nc3cccc(F)c3)S2(=O)=O)cc1 20558786 AQNZWSFFJODFML-HYARGMPZSA-N 422.481 4.620 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1 104196940 HPRNULDNQOLRFF-GROYHEBESA-N 410.882 4.731 30 40 HJEB O/N=C\c1ccc(OCc2ccc(Cl)cc2Cl)c(I)c1 216811069 FCUMRKJSLSSHCX-WSVATBPTSA-N 422.049 4.985 30 40 HJEB Cc1cccc2cc(C#N)c(SCc3nnc(-c4ccccc4[N+](=O)[O-])o3)nc12 872641 JLHNXZOALQCPQI-UHFFFAOYSA-N 403.423 4.665 30 40 HJEB aggregator CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccc(O)cc3)nn1[C@H]2c1ccccc1Cl 4279869 ZMKBFYCMNLUMNQ-FQEVSTJZSA-N 420.900 4.962 30 40 HJEB COc1ccc([C@H]2C3=C(CCCC3=O)N=C3C2=C(O)c2ccccc23)c(OC)c1OC 4818408 RGIGOBVNAQFZLT-IBGZPJMESA-N 417.461 4.589 30 40 HJEB CCCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccs1 5868776 OFCYGZMJLZDTPL-MRXNPFEDSA-N 415.584 4.924 30 40 HJEB N#Cc1ccc(NC(=O)Cn2c(COc3ccccc3)nc3ccccc32)cc1Cl 6589577 FLCDJXDWSFJLCF-UHFFFAOYSA-N 416.868 4.779 30 40 HJEB COc1ccc(CNC(=O)c2ccccc2SCc2ccc(C#N)cc2)cc1OC 9364650 DTNSDBVKVLLZNA-UHFFFAOYSA-N 418.518 4.798 30 40 HJEB CCc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3C2=O)cc1 9486791 ZVEIRPXDMAOOPM-UCQKPKSFSA-N 420.486 4.941 30 40 HJEB C=CCN(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 12733691 SMGOBAQKOMUWMW-UHFFFAOYSA-N 414.836 4.607 30 40 HJEB COc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3cc4ccccc4oc3=O)c2)c1O 13550390 JJRJBIYPUBQCGV-ZMOGYAJESA-N 416.389 4.833 30 40 HJEB O=C1C[C@@H](Nc2ccccc2Br)C=C1Nc1ccccc1Br 16450450 WMNUBHZUIMWRTK-NSHDSACASA-N 422.120 4.961 30 40 HJEB CCc1ccc2nc(NCCCNC(=S)Nc3ccc(F)cc3)c(C#N)cc2c1 35311739 NOOAJJXVNYONLF-UHFFFAOYSA-N 407.518 4.597 30 40 HJEB CC(=O)C1=C(NCCc2c(C)[nH]c3ccc(C)cc23)C[C@H](c2ccccc2)CC1=O 100148056 QXGYKXWFAPHPGA-FQEVSTJZSA-N 400.522 4.907 30 40 HJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102494987 RIFYOLUVGVRGCO-LFVOPCPISA-N 404.491 4.695 30 40 HJEB O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccccc2)S/C1=N\c1ccccc1 104300072 RYNTVPPOIBSTDL-MZHDSZJTSA-N 413.502 4.565 30 40 HJEB C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CC[C@H](C)C3 630230 HGNGTSGNVMTWLY-NSHDSACASA-N 403.598 4.826 30 40 HJEB C=CCn1c(CC)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Cl)cc1 2303865 WMUHOOAIFSAZME-UHFFFAOYSA-N 415.884 4.685 30 40 HJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(Cl)s1 4186904 SKAPESQAESKZGL-ZSSDLHNXSA-N 402.903 4.632 30 40 HJEB CCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc1 23153760 XGUHEWSZMLNMHB-UHFFFAOYSA-N 417.534 4.829 30 40 HJEB COc1ccc(NC(=S)N/N=C2/C[C@@H](c3ccccc3)Oc3ccccc32)cc1 33670300 SOFYZFQEJKHBCC-WTALZMIHSA-N 403.507 4.910 30 40 HJEB CCc1ccc2nc(NCCCNC(=S)Nc3ccccc3C)c(C#N)cc2c1 35311740 AYVLIWDXRRAFOP-UHFFFAOYSA-N 403.555 4.766 30 40 HJEB C=C(Br)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1 58377803 MFLZTPGWCXUQKR-UHFFFAOYSA-N 411.708 4.692 30 40 HJEB CCCCCCCCc1ccc(CC[C@@]2(COP(=O)(O)O)COC(C)=N2)cc1 72400065 GZBNXMXQBIIUTD-NRFANRHFSA-N 411.479 4.819 30 40 HJEB in-vitro C=CCC(C(=O)Nc1ccc(OCCN(C)C)nc1)(c1ccccc1)c1ccccc1 225935959 SFGXRZKGCGQMSM-UHFFFAOYSA-N 415.537 4.523 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)cc(Cl)c3O)S2)cc1 408742951 UIHKLDIYAIQBIF-NVNXTCNLSA-N 409.294 4.989 30 40 HJEB CC(=O)C[C@H]1C(=O)C(CO)=CC[C@@](C)(CCC=C(C)C)[C@@H]1/C=C/OC(=O)C=C(C)C 1077996501 FUJYXGPHSQJMJL-GMRRPMHYSA-N 416.558 4.865 30 40 HJEB biogenic COc1ccc(Cl)cc1NC(=O)CSc1nc(C)c2c(c1C#N)CCCC2 1471217 JQVIEXSROGPKHF-UHFFFAOYSA-N 401.919 4.533 30 40 HJEB Cc1cccc(COc2ccc([C@H]3C4=C(CC(C)(C)CC4=O)Nc4ncnn43)cc2)c1 4368705 JQBDHEMPSYVYAM-QHCPKHFHSA-N 414.509 4.824 30 40 HJEB CC1(C)CC(=O)c2cc(C#N)c(SCc3cc4c(cc3Cl)OCO4)nc2C1 4615666 WKXUNVYXSWXJLY-UHFFFAOYSA-N 400.887 4.783 30 40 HJEB COc1ccc(/C=N/O[C@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC 5404945 IWMJYGTXSAZVRI-GZPJKGAFSA-N 420.465 4.874 30 40 HJEB C=CCn1c(SCC(=O)N(C)C)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 5776440 ZJSRJASQPYCJQU-OAHLLOKOSA-N 418.632 4.524 30 40 HJEB CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 6812721 YWMLNTVDTUAOOH-QFIPXVFZSA-N 416.452 4.675 30 40 HJEB C(=N/Nc1cc(-c2ccccc2)nc2ncnn12)\c1ccc(OCc2ccccc2)cc1 12340648 CXRPCJBVBSDHKY-JVWAILMASA-N 420.476 4.816 30 40 HJEB CC(=O)N(c1nc(/C=C/C(=O)c2cccc(O)c2)cs1)c1ccc(F)cc1F 12745324 NJOXOGMNSVHGHK-SOFGYWHQSA-N 400.406 4.708 30 40 HJEB C=CCn1c(S[C@@H]2CCc3ccccc3N=C2O)nnc1-c1ccc(OC)cc1 20724032 VMTZLWWUYDTLJK-LJQANCHMSA-N 406.511 4.835 30 40 HJEB N#C[C@]1([N+](=O)[O-])[C@@H](c2ccccc2)[C@H](C(=O)c2ccccc2)N2C=Cc3ccccc3[C@H]21 20792128 LJZAIKHZLGVBQT-AYEHBTSNSA-N 421.456 4.602 30 40 HJEB N#Cc1c(NC(=O)c2ccc(COc3ccc(F)cc3F)o2)sc2c1CCC2 28228071 WGAWVFYVNGLSQF-UHFFFAOYSA-N 400.406 4.811 30 40 HJEB C=CCN1c2ccc(C(=O)Nc3cc(C)ccc3C)cc2-c2ccccc2S1(=O)=O 33271884 RTDBAYRPUWXIED-UHFFFAOYSA-N 418.518 4.917 30 40 HJEB C=CCOc1ccc(/C=C2/C(=O)C(C(=O)OC)=C(C)N2c2ccc(Cl)cc2)cc1 100275074 WCSBYIOLUILLCC-ZHZULCJRSA-N 409.869 4.782 30 40 HJEB C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3C)c2)cc1 223943149 DPBMZKWAMBJTEW-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB C=CCOc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1OCC 408909358 GRRQVLYPAYDNTP-NDENLUEZSA-N 420.263 4.767 30 40 HJEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(C(C)C)cc2)C1=O 409055054 XWQIVHGFFQEAMK-RGEXLXHISA-N 421.518 4.672 30 40 HJEB Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OCc3ccccc3Cl)c2)cc1 657636 IFGOSAGQDBTFQS-OEAKJJBVSA-N 414.914 4.540 30 40 HJEB C=CCn1c(Sc2ncnc3sc4c(c23)CC[C@@H](C)C4)nnc1-c1ccncc1 1016670 KEOBACJRSNUSFF-CYBMUJFWSA-N 420.567 4.807 30 40 HJEB Cc1ccsc1[C@@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccccc3)nn21 4436241 UCIGAISAVBMGDI-SFHVURJKSA-N 408.552 4.962 30 40 HJEB C=CCSc1nc2ccccc2n1CCN1C(=O)c2cccc3cccc(c23)C1=O 6416781 MPQRUUDOSVBRIY-UHFFFAOYSA-N 413.502 4.764 30 40 HJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Cl)cc1 9335243 YCNFHXGDWBFPRC-DJUDNFEDSA-N 417.893 4.625 30 40 HJEB CC(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1 9357935 NYCMALRZWHQCQU-NRFANRHFSA-N 402.450 4.577 30 40 HJEB CCc1nc(C)c(C(C)=O)c(SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)n1 32905317 XNPUJOIAWMUEAV-XDHOZWIPSA-N 409.555 4.523 30 40 HJEB Sc1nncn1/N=C/c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1 36611071 XWAIKWFIIJWCSR-PTXOJBNSSA-N 403.678 4.581 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(C)c(C)c5)CC4)[C@H]3C[C@@H]12 59415323 HHTQSKQASDMSRX-SRFJDDQZSA-N 422.613 4.740 30 40 HJEB biogenic COC(=O)c1ccc(Cl)c(/N=C/c2cc(Br)c(N3CCCC3)o2)c1 59679466 CTWAKCMTWVZILR-KEBDBYFISA-N 411.683 4.833 30 40 HJEB N/C(=N/OCc1csc(Br)c1)c1ccc(Oc2ccc(F)cc2)nc1 65497821 YQSDKNLERHNSOE-UHFFFAOYSA-N 422.279 4.674 30 40 HJEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1 100455289 PMDRDRGRUHOSSN-ZHHPLPSFSA-N 412.489 4.827 30 40 HJEB Cc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1-c1sc2c(c1C#N)CCCC2 409091930 VVDJQIAYWMODOK-WYMPLXKRSA-N 420.498 4.655 30 40 HJEB COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(OC)c1C 409284712 UMUYNCGOBSPWQG-UHFFFAOYSA-N 405.498 4.652 30 40 HJEB C#CCn1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 1531384648 JYPBHMUUWZYORA-WPWMEQJKSA-N 402.457 4.534 30 40 HJEB Clc1ncccc1-n1cccc1/C=N/N=C/c1cccn1-c1cccnc1Cl 1609098 FNWUDDFMQFIAPY-BKHCZYBLSA-N 409.280 4.818 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C(C)C)cc2)cc1 5446077 UAOSDEPZQDPXRW-GGAORHGYSA-N 419.521 4.876 30 40 HJEB Cc1ccc(C2=NN/C(=N\c3ccc(SC(F)F)cc3)SC2)cc1[N+](=O)[O-] 5694620 XLTQMBNVMLCETO-UHFFFAOYSA-N 408.455 4.946 30 40 HJEB Cc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 13881527 MYBXJGOMQFVWNT-UDWIEESQSA-N 418.478 4.894 30 40 HJEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(-c3ccccc3)cc1)n1nnnc1N2 18200956 RHVCJXAIWXDMCW-OFVILXPXSA-N 419.488 4.756 30 40 HJEB N#Cc1c(O)nc(SCC(=O)c2c[nH]c3ccccc23)nc1-c1ccc(Cl)cc1 28616556 YUKUXHWQZQOHAF-UHFFFAOYSA-N 420.881 4.831 30 40 HJEB O=C1C(Nc2ccccc2)=C/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21 103321442 CXJJHVTYOUEXOE-QQTULTPQSA-N 422.893 4.710 30 40 HJEB O=C(O)c1ccc(/N=C2\S[C@@H](Cc3ccccc3)C(=O)N2[C@H]2C[C@H]3CC[C@H]2C3)cc1 107598948 IQRZUYROAKIOPI-WQBXIBTASA-N 420.534 4.748 30 40 HJEB CC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 118936694 YWMWIAVBBQGFEY-FRMZPVJTSA-N 400.559 4.854 30 40 HJEB C#CCOC(=O)c1cc(Br)c(OCc2ccc(C)cc2)c(OCC)c1 216831799 QEFGUDXQWGLGNF-UHFFFAOYSA-N 403.272 4.525 30 40 HJEB C=CCc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(OC)c1OCC 409029512 AMTVTGBUKWDDSU-OPVMPGTRSA-N 402.310 4.536 30 40 HJEB CCN1C(=O)/C(=C\c2cc3c(cc2Cl)OCO3)S/C1=N/c1ccc(OC)cc1 409238485 AKTOIRGIZLDGIS-OMCLJROFSA-N 416.886 4.701 30 40 HJEB CCc1ccc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 4066718 FUDSKTNZQNSESU-HSZRJFAPSA-N 406.570 4.866 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(C(=O)c5ccccc5)CC4)[C@H]3C[C@@H]12 4086774 LZDLFICBKDIUQP-YIHAFMAISA-N 421.581 4.896 30 40 HJEB biogenic N#C/C(=N/Nc1ccc(Cl)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1 4995884 BPFPMAHUQONIAH-XYGWBWBKSA-N 406.854 4.910 30 40 HJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 5869407 VJLAPZGVHBNZTA-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB COc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1OCc1cnc(Cl)s1 8873067 PRHQNEQVDQLMFR-LSFURLLWSA-N 417.874 4.528 30 40 HJEB CCc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)cc1 12662340 SVKDLTNRWTYXFS-KSEXSDGBSA-N 414.413 4.813 30 40 HJEB biogenic CC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1ccc(C)cc1Br 15133688 WWLXETLCMOQBAB-UHFFFAOYSA-N 422.239 4.821 30 40 HJEB CC1(C)Cc2ccccc2C2=CC(C(F)(F)F)=C/C(=C3/C=C([N+](=O)[O-])C=CC3=O)N21 25179561 OBVSAKURNDJODP-HTXNQAPBSA-N 414.383 4.720 30 40 HJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccccc1C 103715723 HVMCJDQTARNRPF-ZPKJPUMHSA-N 423.538 4.540 30 40 HJEB COC(=O)c1ccc(C)c(-c2ccc(/C=N/Nc3ccc(C(F)(F)F)cn3)o2)c1 409101025 OPONQDLECWUOKK-OPEKNORGSA-N 403.360 4.901 30 40 HJEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1c(F)cccc1Cl 4918191 SXZILRUKYUQYNK-HRAATJIYSA-N 402.849 4.807 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Cl)c2)cc1 5446245 FFBMCFFWPVTHHK-HXUWFJFHSA-N 404.853 4.826 30 40 HJEB Oc1ccc(/C=C/c2nc3ccccc3c3nc(/N=C/c4ccc(O)cc4)nn23)cc1 5669419 GPGCPRAGMVAMQY-MUIUMIIOSA-N 407.433 4.610 30 40 HJEB CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccccc1Cl)[C@@H]1C(=O)CC(C)(C)C[C@@]1(O)O2 5734448 UKZIJXQQAJBULQ-SELNLUPBSA-N 402.918 4.791 30 40 HJEB CCOC(=O)c1ccc(NC(=O)c2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2)cc1 6350486 BMTGMLKKAWDHRA-BUVRLJJBSA-N 417.421 4.774 30 40 HJEB COC(=O)c1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1 13880821 YRHFVOBHRFPDMW-YKQZMZHDSA-N 418.474 4.870 30 40 HJEB C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)OCC)n2)cc1 16729084 MPLVFOLTDKQLFS-UHFFFAOYSA-N 422.428 4.859 30 40 HJEB Cc1c(C#N)c(NC(=O)CN[C@@H](C)c2ccc(Cl)cc2)n(Cc2ccco2)c1C 57470890 YLXLXSXGAKQXOA-HNNXBMFYSA-N 410.905 4.561 30 40 HJEB C#CCN(C[C@H]1CCCO1)C(=O)N[C@H](C)c1sc(-c2ccc(Cl)cc2)nc1C 72270277 OBFLGLAGIWJFLQ-CRAIPNDOSA-N 417.962 4.657 30 40 HJEB Cc1ccc(C)c([C@@H](c2ccccc2)N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1 96183722 URMRJHDZHJOKQA-AREMUKBSSA-N 409.533 4.723 30 40 HJEB CCCN1C(=O)/C(=C/c2ccccc2OCC#N)S/C1=N/c1ccc(OC)cc1 100260195 CQAVLRBWHBFBDU-PRMAFZJDSA-N 407.495 4.612 30 40 HJEB CCCCCCCC1=NN2C(=N)/C(=C/c3cc(OC)ccc3OC)C(=O)N=C2S1 100653396 ZHEJRUJMMDDULT-ZXPXUXNTSA-N 414.531 4.683 30 40 HJEB O=C(NC(=O)c1c(F)cccc1F)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 101462735 VUTNIYTUPNELGR-UHFFFAOYSA-N 412.236 4.964 30 40 HJEB O=C(/C=C/c1ccccc1)/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21 102947670 XGHYIVBZKGDHJR-OPAYKXJHSA-N 418.294 4.693 30 40 HJEB C=CC/N=c1/scc(-c2ccc3c(c2)OCCO3)n1/N=C/c1ccc(SC)cc1 105760235 FHVPSABTCRKVTE-MGUXCACASA-N 423.563 4.679 30 40 HJEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c1 408593741 REDXTIZHKYTXPO-KEBDBYFISA-N 401.762 4.967 30 40 HJEB CCOc1cc(OCC)c(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1Br 408908786 DCCSCNMIPKEKMG-ODLFYWEKSA-N 408.252 4.601 30 40 HJEB CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)ccc1OC 409255324 ZQZKTESKLAYFDR-TZIVZOBOSA-N 400.475 4.857 30 40 HJEB N#Cc1c(N[C@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)sc2c1CCCC2 1450867 ZIISYLPVJSRRQW-HNNXBMFYSA-N 418.733 4.630 30 40 HJEB COc1ccc(NC(=O)c2c(/N=C/c3ccccn3)sc3c2CCC3)c(OC)c1 4545635 BJTVXRPPISTUDH-ZMOGYAJESA-N 407.495 4.652 30 40 HJEB CCOC(=O)[C@H](C#N)[C@H](c1ccc(N(C)C)cc1)n1c(=S)sc2ccccc21 5393411 DKROIYGFNXJCGY-APWZRJJASA-N 411.552 4.791 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2F)no1 6295262 OMKJVMZZFXWPQO-GOSISDBHSA-N 412.804 4.558 30 40 HJEB CCn1c(SCC(=O)Nc2c(C#N)oc3ccccc23)nnc1-c1cccc(C)c1 6586527 HGQJSDOZTNQPJO-UHFFFAOYSA-N 417.494 4.622 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(Nc2ccccc2F)s1 9396767 YJEVMORLABEFFX-UHFFFAOYSA-N 419.894 4.677 30 40 HJEB COc1cccc([C@@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)c1 9483483 SEDQHLXGOFSLJO-AOMKIAJQSA-N 402.450 4.655 30 40 HJEB Cc1nc(SCC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)c(C#N)c(C)c1C 23223942 WLDAIIFTLHYJSP-SFHVURJKSA-N 420.494 4.535 30 40 HJEB Cc1ccc(Sc2ccc(/C=N/n3cnc4ccccc4c3=O)cc2[N+](=O)[O-])cc1 32124572 FYKXQBSKQVUWLB-ZMOGYAJESA-N 416.462 4.647 30 40 HJEB Cc1ccc(C(=O)C2=CN(c3ccc(F)c(F)c3)c3ccccc3S2(=O)=O)cc1 32984168 AQRSZWDOTRXXTE-UHFFFAOYSA-N 411.429 4.923 30 40 HJEB CC(=O)Nc1ccc(C(=O)N2CCCS/C2=N\c2ccc(C)c(Cl)c2)cc1 104995565 RDGACJOFBISKQS-ATJXCDBQSA-N 401.919 4.874 30 40 HJEB O=[N+]([O-])c1ccc(Oc2ccc(/C=N\Nc3nc4ccccc4[nH]3)cc2)c([N+](=O)[O-])c1 408727472 ZEQNOAKHBZJQDC-MTJSOVHGSA-N 418.369 4.618 30 40 HJEB COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)ccc1OCc1ccc(F)cc1 409375931 QZXXRVYZPTXDKC-WGARJPEWSA-N 422.456 4.711 30 40 HJEB O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1Cl)n1nc(-c3cccnc3)nc1N2 944335 JMYCKWKHRGOOJO-GOSISDBHSA-N 412.280 4.669 30 40 HJEB COc1ccc(Br)cc1/C=N\n1c(S)nnc1-c1ccc(Cl)cc1 1804669 QQUVDIRBQHQAGE-OCKHKDLRSA-N 423.723 4.541 30 40 HJEB C=CCOc1c(Br)cc(CNc2ccc(NC(C)=O)cc2)cc1OCC 4661532 GVEIHJQUXBVQML-UHFFFAOYSA-N 419.319 4.983 30 40 HJEB COc1ccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1OCc1ccccc1 5335799 DBBIFJLZJXKBEG-JXMROGBWSA-N 415.445 4.501 30 40 HJEB Cc1ccc(S(=O)(=O)/N=C(\Nc2nc3c(s2)CCCC3)c2ccccc2)cc1 6502178 UPWHBOSAVPCLAE-UHFFFAOYSA-N 411.552 4.578 30 40 HJEB CSC1=N[C@H](c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(C(C)=O)=C(C)N1 6654905 WKNVUORHPCRAIM-QGZVFWFLSA-N 405.863 4.735 30 40 HJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccs2)cc1 9969612 SUWLPMNYWPCLLZ-HXUWFJFHSA-N 421.474 4.684 30 40 HJEB CCOc1cc(-c2cc(-c3ccc(Br)cc3)nc(N)c2C#N)ccc1O 19832540 HJHBQFVXWIGQDV-UHFFFAOYSA-N 410.271 4.736 30 40 HJEB COc1cc(/C=C2\SC(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC#N 33704465 LOBOJFNWIAXWJS-UNOMPAQXSA-N 410.520 4.620 30 40 HJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(Cl)s1 101315655 SKAPESQAESKZGL-KAWXRDEMSA-N 402.903 4.632 30 40 HJEB Cc1cc(Cl)ccc1/N=C1/S[C@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1C 101649874 HIGZIKHRUKFFKV-IJCFDHGGSA-N 415.946 4.855 30 40 HJEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(O)cc3)S2)cc(C)c1Br 408758806 RMAQSNMNKBLSQN-DHDCSXOGSA-N 403.301 4.663 30 40 HJEB CC[C@@H](C)N1C(=O)/C(=C\c2cccc(OCC(=O)O)c2)S/C1=N\c1ccc(C)cc1 408911020 IONNJFZGWPGJSP-NKFDIFHQSA-N 424.522 4.861 30 40 HJEB Cc1c(CN2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)[nH]c2ccccc12 585293702 KMXAYHDKGWGXMV-NRFANRHFSA-N 414.538 5.280 30 40 HJEB Cc1cc(C)c(NC(=O)/C=N/OCC(=O)Nc2ccccc2C(C)(C)C)c(Cl)c1 3315150 HVGATQHYWPYKQP-WYMPLXKRSA-N 415.921 4.834 30 40 HJEB O=C1CCCC2=C1[C@@H](c1ccccc1F)CC(=O)N2c1ccc(Br)cn1 4944967 LHEPPDDWYYDKSS-CQSZACIVSA-N 415.262 4.511 30 40 HJEB C=CCSc1ncc(Cl)c(C(=O)Nc2nc3ccc(OCC)cc3s2)n1 6748100 FGKQKQZTOSVEJR-UHFFFAOYSA-N 406.920 4.669 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O)c1ccco1 9576897 FTLHVGHIBRTEEC-UWVJOHFNSA-N 424.792 4.635 30 40 HJEB C=CCN(C(=O)C1CCN(c2nc3ccccc3o2)CC1)[C@H]1CCc2ccccc21 32915476 IPERVJVSWDSUSK-QFIPXVFZSA-N 401.510 4.746 30 40 HJEB O=C1/C(=C\c2ccc3c(c2)OCO3)Oc2c1ccc1c2CN(C2CCCCC2)CO1 41661342 IRBZTDCASDCIEH-SSDVNMTOSA-N 405.450 4.516 30 40 HJEB C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCN(C)C)n2)cc1 94992852 AEAXZNRFVBHWDI-UHFFFAOYSA-N 407.461 4.858 30 40 HJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)cc1 102624433 FMWCPTVQNLFUGV-YDJIHCHBSA-N 423.852 4.564 30 40 HJEB O=C1[C@@H](Cc2ccccc2)S/C(=N\N=C\c2ccccc2)N1[C@@H]1C[C@H]2CC[C@H]1C2 107861534 GRQBEHXCOLDOCW-LHELEZENSA-N 403.551 4.752 30 40 HJEB Cc1ccc(COc2nn(Cc3ccc(Cl)c(Cl)c3)c(N)c2C#N)cc1C 225847291 ZQRRVTJZWRBQPQ-UHFFFAOYSA-N 401.297 4.888 30 40 HJEB Cc1cc(C)cc(NC(=O)COc2ccccc2C=C2C(=O)c3ccccc3C2=O)c1 408575936 PALNVQPPLAKAGO-UHFFFAOYSA-N 411.457 4.784 30 40 HJEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Br)c(Sc3ccccc3)o2)nc1 408997151 LEHPYLBCGRKTMF-GRSHGNNSSA-N 419.260 4.943 30 40 HJEB CCN1C(=O)/C(=C/c2cccn2-c2cccc(C(=O)O)c2)SC1=Nc1ccccc1 409108076 UXNAEBWBLQFKCL-UBWZAKNHSA-N 417.490 4.799 30 40 HJEB CCCN1C(=O)[C@@H](Cc2ccc(OC)c(C)c2)S/C1=N/c1ccc(OCC)cc1 409141811 BXDFMUJIGHCMLK-VANSDEMISA-N 412.555 4.987 30 40 HJEB CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409277154 ABOJIRFEHGGHNW-UHFFFAOYSA-N 405.498 4.734 30 40 HJEB O=C(/C=C/c1ccccc1)C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21 4555049 JGHDONALSLDAGE-LECGRMGRSA-N 417.892 4.747 30 40 HJEB Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 5728584 IJDHJEHWBOFZAI-OAQYLSRUSA-N 414.417 4.686 30 40 HJEB N#CC1(C#N)[C@@H](c2cccnc2)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21 6474998 KTXZSMKBHZIRLJ-SGNDLWITSA-N 420.447 4.505 30 40 HJEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Br)c1O 9195345 MEKSNJLYAZPUNO-DNTJNYDQSA-N 418.118 4.984 30 40 HJEB C=CCn1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nnc1-c1ccc(Cl)cc1 9644641 RLJJTJXOYDBHGR-LJQANCHMSA-N 424.957 4.897 30 40 HJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1cc(C)ccc1C 17084972 DXTOEWJOBOWCAM-KHUIZHDGSA-N 407.539 4.758 30 40 HJEB COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@H](C)C3)C2=O)c1OC 20650870 GYIKUMODMFEJBP-DBYZZWJSSA-N 423.509 4.504 30 40 HJEB biogenic C=CCn1c(SCc2ccc(F)cc2)nnc(Nc2cccc(Cl)c2)c1=O 28537031 FEFVIRXJATXPEL-UHFFFAOYSA-N 402.882 4.653 30 40 HJEB C=CCn1/c(=N/C(=O)c2cccc3ccccc23)sc2cc(OC)c(OC)cc21 101035733 UNVLOCZLKILIJM-VHXPQNKSSA-N 404.491 4.800 30 40 HJEB O=C(CCOCC(F)(F)F)N[C@H](CC(F)(F)F)c1ccc(C(F)(F)F)cc1 548380659 MAIDHVJFOBSZSV-LLVKDONJSA-N 411.264 4.784 30 40 HJEB C=CCN/C(S)=N\N=C\c1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 4136388 NLSUAZPKLSSQOH-FOKLQQMPSA-N 424.353 4.976 30 40 HJEB O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 4524578 OBJJYOYEMPZMEZ-ZHZULCJRSA-N 403.821 4.904 30 40 HJEB COc1cc(N2[C@@]3(C#N)CCCC[C@@H]3C[C@@H]3CCCC[C@]32C#N)cc(OC)c1OC 4733285 UMSNJLWXIOEGHP-LYWNTADJSA-N 409.530 4.828 30 40 HJEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(O)c(O)c1)C1=C(CC(C)(C)CC1=O)N2 8991503 VNKYOYCOXWAGKE-JOCHJYFZSA-N 415.493 4.793 30 40 HJEB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 18006866 XJYRTQDAZRBGBZ-UHFFFAOYSA-N 422.300 4.574 30 40 HJEB CC(C)c1ccc([C@H]2C3=C(N=C4C2=C(O)N(C)C(=O)N4C)c2ccccc2C3=O)cc1 18322735 YJOTYNZUFSLNEY-SFHVURJKSA-N 413.477 4.680 30 40 HJEB Cc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2c(C(=O)Nc3ccc(F)cc3)cnn21 44858706 ONIOIEAROHLTHI-QFIPXVFZSA-N 416.456 4.605 30 40 HJEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1ccc(Cl)c(F)c1 97104987 KBEUVHCLKVLHMO-LAUBAEHRSA-N 402.849 4.807 30 40 HJEB CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)c(C#N)c1 225780262 ZATXHBNHDVKZOU-UHFFFAOYSA-N 419.308 4.951 30 40 HJEB C=CCOc1cccc(/C=C2\C(=O)N(c3cc(C)cc(C)c3)C(C)=C2C(=O)OC)c1 409024102 VIRUDCRAPATWIT-JCMHNJIXSA-N 403.478 4.745 30 40 HJEB CCCc1ccc(CN2CCC(c3cc(Nc4ccc(C#N)nc4)nc(C)n3)CC2)o1 585295206 PWSXQYCVACBHDH-UHFFFAOYSA-N 416.529 4.720 30 40 HJEB C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(Br)cc3)c2C)C1=O 981417 ZQPZGCOYXCQZTJ-BOPFTXTBSA-N 415.312 4.526 30 40 HJEB CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(OC)c2)C[C@@H]1c1c(F)cccc1Cl 4919164 NFKAVPSFGLTERN-IERDGZPVSA-N 402.849 4.807 30 40 HJEB CCCCCCCCCC(=O)O[C@H](COCc1ccccc1)CN1CCOCC1 100671738 CZGGPJTXLGFSOW-QHCPKHFHSA-N 405.579 4.588 30 40 HJEB C=CCSc1ccccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 219809680 LIFVRQBWFJXSTE-UHFFFAOYSA-N 406.473 4.946 30 40 HJEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 408726059 PDLQZOMKTZTQJH-OSIZKMOUSA-N 415.276 4.785 30 40 HJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc(Cl)cc1 408750323 LNARLCXHUCYLLV-KSEXSDGBSA-N 412.833 4.677 30 40 HJEB C=CCc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc(OC)c1O 408854009 VKXDNDYVLFNFIU-ZDLGFXPLSA-N 414.914 4.983 30 40 HJEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(C)c1 3400818 URMNJZRQOSKABN-KRWDZBQOSA-N 421.570 4.625 30 40 HJEB C=CCN1C[C@@H](c2nc3ccccc3n2CCCOc2ccccc2Cl)CC1=O 4910409 SAFNXGIVYDMYFN-KRWDZBQOSA-N 409.917 4.661 30 40 HJEB COc1cc(/C=N/Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccccc1 5675522 MWQNTLNBWDQRMD-ZVHZXABRSA-N 409.873 4.812 30 40 HJEB CCOc1ccc(Br)cc1/C=N/n1cnnc1SCc1ccccc1 8921842 VMWCGVJNBXKRIB-SRZZPIQSSA-N 417.332 4.614 30 40 HJEB Cc1ccccc1[C@@H]1C2=C(Nc3nc(N4CCCCC4)nc(N)c31)c1ccccc1C2=O 13637479 AGVXGFDMIRLYBH-LJQANCHMSA-N 423.520 4.523 30 40 HJEB C=C(C)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)NC[C@@H]3CCCO3)c2c1 15880447 HHCGETLWLCXHBJ-FQEVSTJZSA-N 421.493 4.972 30 40 HJEB biogenic CCOC(=O)c1ccc(/N=C2\S/C(=C/c3cccc(OC(C)C)c3)C(=O)N2C)cc1 16687800 GTAVXAXVQKGMKE-ZSICUCBDSA-N 424.522 4.884 30 40 HJEB CC(=O)/C(=C/NC(=S)Nc1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1C 17222311 SGPKEMCXOBUMNX-UVTDQMKNSA-N 422.337 4.700 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cc(C)ccc5C)CC4)[C@H]3C[C@@H]12 59415275 WNUPSBUTHCFOAD-DZHCERKYSA-N 422.613 4.740 30 40 HJEB biogenic O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1Cl)c1cccs1 85409719 SCVSJJBDCPZLPU-CQSZACIVSA-N 402.884 4.641 30 40 HJEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N\NC(=S)Nc3ccccc3)c2C)cc1 408769106 NXWRFTNNCDXXNC-IWIPYMOSSA-N 420.538 4.591 30 40 HJEB CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OC(C)C 408898643 QQJHHOFDOTZJDN-UHFFFAOYSA-N 409.526 4.916 30 40 HJEB COc1cc(/C=N\OCc2ccccc2)ccc1OCC(=O)Nc1ccccc1C 409014340 OXHAVIQDWMUTAR-MYYYXRDXSA-N 404.466 4.572 30 40 HJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccccc3Cl)C(C)=C2C(=O)OC)cc1 409056865 OUNVCELAMAHWMN-JXAWBTAJSA-N 409.869 4.782 30 40 HJEB Cc1cccc(C(C)(C)C)c1NC(=O)[C@H](C#N)C1=C(Cl)C(=O)c2ccccc2C1=O 1625186 PKRKSUCAMNAULJ-MRXNPFEDSA-N 420.896 4.943 30 40 HJEB COc1ccc(C2=C(Nc3cc(OC)c(OC)c(OC)c3)c3ccccc3C2=O)cc1 6794047 YCHSQUUDRZTZPB-UHFFFAOYSA-N 417.461 4.898 30 40 HJEB C=CCc1ccccc1OCCn1c([C@@H]2CC(=O)N(C(C)(C)C)C2)nc2ccccc21 7425167 JAHHENNBMZMVEN-HXUWFJFHSA-N 417.553 4.958 30 40 HJEB C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2c(ccc(O)c2CN2CCCCC2)C1=O 20612351 JEIMDECKCJBDHW-ZGWJWYQGSA-N 403.478 4.702 30 40 HJEB biogenic Cc1ccc(C)c(NC(=O)C[C@@H]2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)c1 100628254 ORDHKLKERZWASQ-NPNYCVGBSA-N 424.551 4.503 30 40 HJEB CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)N[C@H](C)c2ccc3ccccc3c2)C1=O 101661156 WRTJSHAZIMXELZ-IQGLISFBSA-N 423.557 4.688 30 40 HJEB Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(O)cc2)cc1Cl 102802961 CXCPAPZMXWLCGK-MRJHHRETSA-N 419.864 4.980 30 40 HJEB CN1C(=O)/C(=C/c2ccccc2I)SC1=Nc1ccccc1 408549962 CEGFYVCAIKGPSQ-GGVUVTIUSA-N 420.275 4.525 30 40 HJEB N#Cc1ccnc(Nc2nc([C@H]3CCCN3CCOCc3ccccc3)cs2)c1 585293864 BFTQEZLMMAJUKZ-HXUWFJFHSA-N 405.527 4.507 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CCSc1ccccc1Cl 3284649 BVGMZHROVDSYBY-UHFFFAOYSA-N 409.294 4.529 30 40 HJEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C#N)C1 4646580 VQOQZXAILINBCF-IMJJTQAJSA-N 402.560 4.990 30 40 HJEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)c1 8996587 YUKQUSLUBOKGOB-HXUWFJFHSA-N 420.852 4.527 30 40 HJEB N#Cc1c(N[C@H](NC(=O)c2ccccc2)C(=O)c2cccs2)sc2c1CCCC2 16736746 JXCHIXDMOYMZLQ-FQEVSTJZSA-N 421.547 4.611 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccs2)cc1 17146360 ULCUILATTOBHSN-KRWDZBQOSA-N 410.520 4.913 30 40 HJEB CCn1c(N/N=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)nc2ccccc21 408692510 ODGRZEAULCEQTA-BUVRLJJBSA-N 415.453 4.989 30 40 HJEB C#CCOc1ccc2ccccc2c1/C=C1/SC(=Nc2ccc(F)cc2)NC1=O 408961808 NZGPRCGFFUJVGZ-KGENOOAVSA-N 402.450 4.883 30 40 HJEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1 409061615 YKLCNRDMEJIUHR-XGHAMVSDSA-N 410.495 4.798 30 40 HJEB CCOc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1OC 409239490 NFAZQKJYRLDFAR-TZIVZOBOSA-N 400.475 4.857 30 40 HJEB C[C@@H](O/N=C/c1ccccc1OC(F)F)C(=O)Nc1cccc(Cl)c1Cl 3321274 PWQNHAOJAXZPLA-VQGIZBIESA-N 403.212 4.973 30 40 HJEB CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3O[C@H]1C)C2=O 5900363 ZYKATCBQYQJHTA-PXNCGERRSA-N 405.450 4.851 30 40 HJEB biogenic C=CCn1c(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nc2ccccc21 9512596 AMJLMGRHQFNMPA-GFCCVEGCSA-N 416.890 4.903 30 40 HJEB Cc1ccccc1/N=C1\S[C@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1C1CC1 12616236 SPTPOLDIUQAZPS-GOTYSUTNSA-N 413.930 4.771 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4C)ccc3C2=O)c(OC)c1 12858306 UBZLBUHDCKHRAV-FMCGGJTJSA-N 416.429 4.848 30 40 HJEB biogenic CCOc1cc(/C=N/Nc2ccc(Br)cc2)cc(Cl)c1OCC#N 13914529 ZQXJXMDYQXUMAG-SRZZPIQSSA-N 408.683 4.850 30 40 HJEB C=CCOc1ccccc1CN1[C@H]2CC[C@H]1c1cnc(N3CCC[C@@H](C)C3)nc1C2 100487461 LWDXPZCQPRORQM-RFWXGWTQSA-N 404.558 4.540 30 40 HJEB C(=N/n1c(-c2ccccc2)cs/c1=N/C[C@H]1CCCO1)\c1c[nH]c2ccccc12 103371059 PEZUSOBDZCXPIL-KFJVGUNLSA-N 402.523 4.660 30 40 HJEB CCOc1c(OC)cc(C#N)cc1C(=O)Nc1ccc(Br)c(Cl)c1 408583866 XYEJFHPACNPTLQ-UHFFFAOYSA-N 409.667 4.634 30 40 HJEB COc1ccc(-n2cccc2/C=N\c2cccc(I)c2)cc1 408954804 VGTPKXDUABSGPK-MOSHPQCFSA-N 402.235 4.841 30 40 HJEB C[C@H]1C(=O)Nc2ccccc2CN1C(=O)N[C@H](C)c1ccc(-c2cccc(C#N)c2)cc1 1686077140 MMCVDMQXZURYCW-MSOLQXFVSA-N 424.504 4.839 30 40 HJEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(OC)c1OC 1013136 VDAFJMGBEACTBE-MOSHPQCFSA-N 409.507 4.977 30 40 HJEB C=CCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2ccc(Cl)cc2c1=O 3446570 DBCASMQYBCWPFZ-UHFFFAOYSA-N 409.898 4.692 30 40 HJEB CN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)S/C1=N\c1cccc(C(=O)O)c1 4698930 RIICHEVSUBYCMM-NUFACVACSA-N 407.278 4.925 30 40 HJEB O=c1[nH]c2ccccc2c2c1[C@H](c1ccccc1)N/C(=N\c1nc3ccccc3s1)N2 13839585 YGAWFMAXGATHFG-FQEVSTJZSA-N 423.501 4.930 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 14137194 FBKIDFNJHVKWSV-UHFFFAOYSA-N 405.266 4.646 30 40 HJEB CCc1ccc(N/C=C2\C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc1 20558907 CBURSJLGLHKYJV-XQNSMLJCSA-N 418.518 4.735 30 40 HJEB O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccccc1C(=O)c1ccccc1 32900407 LMVWQHGSHLIRPC-UHFFFAOYSA-N 407.391 4.718 30 40 HJEB O=C1c2ccccc2C(=O)N1c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(Cl)c1 38162639 BOKXPAOSTDKCCV-FOKLQQMPSA-N 421.796 4.505 30 40 HJEB OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103536363 WOBDSRMWHWAQFO-UHFFFAOYSA-N 414.108 4.743 30 40 HJEB O=[N+]([O-])c1ccc(N/N=C\c2ccccc2OCc2ccc(F)cc2)c([N+](=O)[O-])c1 408944703 UTASMUHFFOWJDV-UUYOSTAYSA-N 410.361 4.667 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccc(OC)cc45)[C@H]3C[C@H]12 4041775 MMBRMLRSVQKWSL-WLWXDCRWSA-N 422.569 4.623 30 40 HJEB biogenic CCN(CC)c1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 4043950 PJEAIAWABXGXHI-DEOSSOPVSA-N 422.569 4.987 30 40 HJEB C[C@]1(c2ccc(C#N)cc2)Nc2ccc(I)cc2[C@H]2OCC[C@H]21 4623793 IYHJIZMFIDTGES-BHIYHBOVSA-N 416.262 4.581 30 40 HJEB C=CCN1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(Cl)c(C)c2)CC1=O 4910473 SEQYMYZWCJLPBT-SFHVURJKSA-N 423.944 4.969 30 40 HJEB CN(C)/C=N/C(=O)[C@H](c1ccc(Cl)cc1)c1nc2ccccc2nc1C(F)(F)F 8781951 VJABWZCRTCBZSV-FVWOBLMASA-N 420.822 4.550 30 40 HJEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O 9158778 XXEAHEQUZSYJFF-MTJSOVHGSA-N 420.392 4.678 30 40 HJEB COc1cc(/C=N/Nc2ncnc3sc(C)c(C)c23)ccc1OC(=O)c1ccco1 12640580 XINNQNXTZTVXFO-YSURURNPSA-N 422.466 4.575 30 40 HJEB CCCOc1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1OCC 32900382 QCCYNBBILHQRSY-UHFFFAOYSA-N 405.416 4.674 30 40 HJEB C=CCN(Cc1cc(F)cc2cccnc12)S(=O)(=O)c1cccc(C(F)(F)F)c1 58733418 PFQAHSCEZJETST-UHFFFAOYSA-N 424.419 4.770 30 40 HJEB CCc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(Cl)cc3C)C(=O)N2C)cc1 101650719 PHYBJYCVYSWVGB-QCLNCQLRSA-N 415.946 4.801 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])ccc3Cl)S2)cc1 408950533 GDILBWMXISHEHV-MHWRWJLKSA-N 403.847 4.539 30 40 HJEB C=CCOc1cccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)c1 2502565 MOADIYIJDKOEPI-HSZRJFAPSA-N 406.507 4.567 30 40 HJEB N#CCCN(C(=O)COC(=O)c1ccccc1Oc1ccccc1)c1ccccc1 3319729 BPDFOSSMXLCNTE-UHFFFAOYSA-N 400.434 4.583 30 40 HJEB Cc1cc(Br)cc(/C=N/CCNc2ccc(Cl)cc2[N+](=O)[O-])c1O 6796633 FNBYRACXZMGBFV-DJKKODMXSA-N 412.671 4.556 30 40 HJEB C[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)c2C#N)C1 6824549 XYRUCZKSTDZZIK-ZPMKCOPCSA-N 401.875 4.958 30 40 HJEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3cccc(Br)c3)S2)cc1 6870426 BMBKDZXOUOFCTF-WJDWOHSUSA-N 403.301 4.739 30 40 HJEB C=CCn1c(S[C@@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccccc1 7148595 MRBBIRWIHUOMGV-HXUWFJFHSA-N 404.539 4.587 30 40 HJEB CCCNc1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)s1 7873534 VDLGRBLKEFNWHF-NSHDSACASA-N 421.617 4.681 30 40 HJEB N#Cc1ccc(Nc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3o2)cc1 12545311 OXJLWVPNXCCXNI-UHFFFAOYSA-N 424.869 4.897 30 40 HJEB CCc1cccc(NC(=O)C[n+]2c3n(c4ccc(C(F)(F)F)cc42)CCCCC3)c1 15973727 LXBZXWJSPFHBDK-UHFFFAOYSA-O 416.467 4.875 30 40 HJEB Cc1nn(Cc2ccccc2)c2c1[C@@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)O2 18196559 YULUIVBXCJEZBE-XMMPIXPASA-N 413.521 4.837 30 40 HJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C(C)(C)C)cc1 22078486 BCYVUTLXQQFXAF-QFIPXVFZSA-N 420.553 4.514 30 40 HJEB CCOc1cc(/C=N/Nc2cc(C)nc3ccccc23)cc(Br)c1O 41127745 UCQAHIHBRYYFNG-SRZZPIQSSA-N 400.276 4.856 30 40 HJEB N#Cc1c(Cl)nsc1NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1 52486844 RKMAKLOBDPOJGV-UHFFFAOYSA-N 400.857 4.763 30 40 HJEB Cc1ccc(C)n1-c1nc(CC(=O)Nc2sc3c(c2C#N)CCCCC3)cs1 84191495 FLHQRWDTWWJHAL-UHFFFAOYSA-N 410.568 4.934 30 40 HJEB CC(C)COc1ccccc1[C@H](CC(C)C)NC(=O)C(=O)Nc1ccc(CC#N)cc1 95405971 YYUFUDWZCJFPDO-QFIPXVFZSA-N 421.541 4.630 30 40 HJEB Cn1ncc2c1CC/C(=C\c1cn(Cc3ccccc3)nc1-c1cccs1)C2=O 97112630 ITJZENBUERDDMF-SFQUDFHCSA-N 400.507 4.606 30 40 HJEB C=CCN(c1ccc(C(=O)Nc2ccccc2C)cc1)S(=O)(=O)c1ccccc1 224369221 QAYJBRMSJYCGBX-UHFFFAOYSA-N 406.507 4.629 30 40 HJEB Cc1cc(C)nc(N2NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2cccc(Cl)c2)n1 250969397 UIMYQNGXAZOXSY-OPAMFIHVSA-N 420.900 4.807 30 40 HJEB CN(C)c1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1 408729941 FIPZBKNHKLFJCT-QHCPKHFHSA-N 413.546 4.566 30 40 HJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc4c(cc3Cl)OCO4)S2)cc1Cl 408737962 GMSTUUYEQVUKHE-BNCCVWRVSA-N 407.278 4.922 30 40 HJEB C#CCOc1ccc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1 408787354 YKDWQMUCOYNFIA-WJDWOHSUSA-N 403.290 4.897 30 40 HJEB O=C1/C(=C\c2ccc([N+](=O)[O-])o2)S/C(=N\c2ccccc2)N1Cc1ccccc1 408911143 YTTRNMQYFKMUGL-DLTWUOELSA-N 405.435 4.992 30 40 HJEB COCc1cc(C)nc(N/N=C\c2cc(C)n(-c3c(C)cccc3C)c2C)c1C#N 408998487 QSLBNTHCWHGHJF-ZMFRSBBQSA-N 401.514 4.878 30 40 HJEB C[C@@H](Oc1cccc(Br)c1)C(=O)Nc1sc2c(c1C#N)CCCC2 954559 LUFRGJLKEAZLTI-LLVKDONJSA-N 405.317 4.667 30 40 HJEB O=C(C[n+]1c(-c2ccc(Cl)cc2)cn2c1CCCCC2)c1cccc([N+](=O)[O-])c1 2087978 USVFXQJMQACTPH-UHFFFAOYSA-N 410.881 4.614 30 40 HJEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)cc1C 2399112 OUFLWJRNJQMDCH-LGJNPRDNSA-N 424.464 4.511 30 40 HJEB COc1cccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)c1 4575902 VJNJIAMGYAEXPO-OAQYLSRUSA-N 418.522 4.601 30 40 HJEB COc1cc2c(cc1OC)/C(=N/N=C1\CCCc3cc(OC)c(OC)cc31)CCC2 5368452 IVQUESHDZZRBEX-FQHZWJPGSA-N 408.498 4.587 30 40 HJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1OC 8657332 YPCJOFDZYIHBJO-NRFANRHFSA-N 415.489 4.641 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C)c5C)CC4)[C@H]3C[C@@H]12 61992902 WYKBPXVYLIHAHZ-HNVWRSRTSA-N 422.613 4.740 30 40 HJEB biogenic COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1cccc2ccccc12 102880670 HWEYNUAOHMZZHJ-ZHHPLPSFSA-N 415.489 4.606 30 40 HJEB C#CCOc1ccc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OCC 408924834 RJGXDUYHVVVIHM-UHFFFAOYSA-N 419.521 4.531 30 40 HJEB COC(=O)c1cccc(-c2ccc(/C=N/c3ccc(N4CCOCC4)cc3)o2)c1C 408931635 OFTHXUGRMOYILS-PCLIKHOPSA-N 404.466 4.629 30 40 HJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cccn3-c3ccc(N(C)C)cc3)S2)cc1 408955414 XCAWYFLPYBMIPR-QNGOZBTKSA-N 402.523 4.743 30 40 HJEB C=CCOc1cccc(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c1 409029696 AJQHSEGXOYBCQW-LCYFTJDESA-N 408.326 4.753 30 40 HJEB CC(C)COc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1 409056772 IFHFFNFLFKFPLM-FFXWWKDOSA-N 410.495 4.653 30 40 HJEB Cc1c(Cl)cccc1NC(=O)C[C@@H]1S/C(=N/c2ccccc2)N(C2CC2)C1=O 3250688 MOTMXOYXBLTNAG-MLSMKVKPSA-N 413.930 4.771 30 40 HJEB Cc1cccc(Nc2nc3nonc3nc2N/N=C/c2cccc(C(F)(F)F)c2)c1 4017821 JFHOULVMYVEGCX-AUEPDCJTSA-N 413.363 4.530 30 40 HJEB CCC(=O)C1=C(c2ccc(C3CCCCC3)cc2)N(C(=O)CC)n2c(C)nnc2S1 4518345 MCMOJAHJHJALMK-UHFFFAOYSA-N 424.570 4.962 30 40 HJEB COc1ccc(C2=NN([C@@H](C#N)c3cccc(OC)c3O)[C@@H](c3ccccc3)C2)cc1 5879985 SWVGDDFZYUUEOJ-PKTZIBPZSA-N 413.477 4.825 30 40 HJEB C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)Nc2ccccc2F)cc1OC 10412397 KJFAMLRTUYUCAW-SFHVURJKSA-N 414.477 4.612 30 40 HJEB COc1ccc(CN/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)cc1OC 20195927 JPUPRFGBTIKOIG-FSJBWODESA-N 415.833 4.649 30 40 HJEB O=[N+]([O-])c1ccc(CO/N=C2\CCCC[C@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 95691774 NPUREFXVNQHMSG-RJCBAWPRSA-N 414.374 4.642 30 40 HJEB Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc21 101027055 JZVMMZVXHKJBEB-IGEKUGCZSA-N 423.516 4.529 30 40 HJEB C#CCOC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 226333805 SGSLEKKUVFLDNO-UXBLZVDNSA-N 405.675 4.871 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cccc(Cl)c1 5478622 LLBANRZNUJIKFC-UHFFFAOYSA-N 414.918 4.524 30 40 HJEB C=CCN1C(=O)/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)SC1=S 5631216 ONRLDNBCLKLOGR-LDADJPATSA-N 412.492 4.561 30 40 HJEB S=c1[nH]nc(Cc2ccc(Br)cc2)n1/N=C/c1ccc(Cl)cc1 6883225 NUXJGRDUAJMINJ-VXLYETTFSA-N 407.724 4.830 30 40 HJEB COc1ccccc1N/C(=N/S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 12378347 YHONIIVBAWJIHG-UHFFFAOYSA-N 400.887 4.596 30 40 HJEB CCSc1nc2n(n1)[C@H](c1ccc(N(CC)CC)cc1)C1=C(C[C@H](C)CC1=O)N2 22608454 JOJIMGWJKSSTAF-VBKZILBWSA-N 411.575 4.504 30 40 HJEB C=CCN1c2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2-c2ccccc2S1(=O)=O 33271878 REAABSMXHLCDQM-KRWDZBQOSA-N 418.518 4.539 30 40 HJEB COc1ccccc1OCCN1C(=O)/C(=N\Nc2ccc(Cl)cc2)c2ccccc21 46084850 YWLMMZQXUBUGJS-ROMGYVFFSA-N 421.884 4.590 30 40 HJEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccccc2N2CCCCC2)c1 66339477 YHCJRGLUIJUYNE-UDWIEESQSA-N 404.264 4.804 30 40 HJEB CCCCCCCCCCCCCCCCc1c(C(=O)OC)nc(NN)[nH]c1=O 73408059 FHPQPNHZJPOIBF-UHFFFAOYSA-N 408.587 4.866 30 40 HJEB CCOc1cc(/C=C/C(=O)c2ccccc2)cc(I)c1OCC 113853292 KVFAGXLPYZDNIY-ZHACJKMWSA-N 422.262 4.985 30 40 HJEB C=CCOc1ccc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OC 408923168 OZJQNWXMSWFOGJ-UHFFFAOYSA-N 407.510 4.693 30 40 HJEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cc(C)ccn4)c3C)S2)cc1 408960705 HTJMTKZNHHKDCK-DEDYPNTBSA-N 402.523 4.998 30 40 HJEB CC[C@H](C)Oc1ccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)cc1OC 408961845 OMSREKHGRDYZFO-HCZVKUGISA-N 400.475 4.903 30 40 HJEB COc1ccc([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)c(OC)c1 4944934 MMXPTLJPDDSVEC-SFHVURJKSA-N 411.885 4.885 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1 6605385 IDGPTPCCYHMHRB-UHFFFAOYSA-N 404.853 4.603 30 40 HJEB C=CCn1c(CNc2c(C)cccc2C)nn(CC(=O)Nc2ccc(C)cc2)c1=S 8411891 BHPMRFBWMAXMKG-UHFFFAOYSA-N 421.570 4.776 30 40 HJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(C)c(C)c3)C(=O)N=C2O)cc1OCC 33396905 JWTYGDGNVZMOOL-UYRXBGFRSA-N 420.465 4.774 30 40 HJEB N#Cc1ccsc1NC(=O)CCNC1(c2ccc(Br)cc2)CCCC1 40149525 LYBWCZYGJUNDCC-UHFFFAOYSA-N 418.360 4.770 30 40 HJEB COc1cc(/C=N/c2ccc(C(C)=O)cc2)ccc1OCc1cccc(C(=O)O)c1 59247916 JAQQORCWZLNIHA-AFUMVMLFSA-N 403.434 4.926 30 40 HJEB COc1c(Br)cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1Br 59426333 FWWYVNHKIZSINR-CAOOACKPSA-N 414.053 4.879 30 40 HJEB O=S(=O)(c1cc(/N=C/c2cccs2)ccc1N1CCCCC1)N1CCCCC1 100439283 KEVMUGJUBSCFDN-OQKWZONESA-N 417.600 4.664 30 40 HJEB C=CCS[C@@]1(Br)NC(c2ccc(OC)cc2)=C[C@H](c2ccccc2)N1 102072297 WNCRTYPDNHYQJV-UYAOXDASSA-N 417.372 4.896 30 40 HJEB C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc(Br)c1OCC 408853392 OIABVNSOLJIQPZ-XLYLYLGSSA-N 423.376 4.888 30 40 HJEB Cc1ccc(CCCN2CCCC[C@@H]2c2csc(Nc3ccc(C#N)nc3)n2)o1 585294830 VGQKFFOCJXBHDE-OAQYLSRUSA-N 407.543 5.215 30 40 HJEB C=CCOc1ccc(/C=C2\S/C(=N\c3ccccc3Br)NC2=O)cc1 17195186 HFKUCJRFAJSUDA-ATVHPVEESA-N 415.312 4.906 30 40 HJEB COc1cc(/C=N/c2ccc(NC(C)=O)cc2)ccc1OCc1cccc(C(=O)O)c1 59249380 UBWZONZMWGARRJ-AFUMVMLFSA-N 418.449 4.681 30 40 HJEB CC(C)(C)OC(=O)N1CCN(C(=O)Nc2sc3ccccc3c2Cl)[C@@H](C#N)C1 79100343 FYAKIWGCLAUMMQ-LBPRGKRZSA-N 420.922 4.531 30 40 HJEB CC(C)/N=C1\S/C(=C\c2cc(Br)cc(Cl)c2O)C(=O)N1C(C)C 409213666 QDSHTPBMQXMDOU-WKOWUCLCSA-N 417.756 4.897 30 40 HJEB Cc1ccc(OCC(=O)OC2=C(Sc3ccccc3[N+](=O)[O-])C(=O)CCC2)cc1 3183098 WMWWDSJBCQTCBA-UHFFFAOYSA-N 413.451 4.582 30 40 HJEB COc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3nc4ncccc4o3)c2C)c1O 5394160 ZTOMHZOZWHMEEA-FOKLQQMPSA-N 404.382 4.571 30 40 HJEB COc1ccc(/C=C2/S/C(=N\c3cccc(C)c3)NC2=O)cc1Br 12462716 YFQRSKHNKGYNMJ-MHWRWJLKSA-N 403.301 4.658 30 40 HJEB CCc1cc(SCC(=O)Nc2cccc(C)c2)n2c(nc3ccccc32)c1C#N 12546265 KIHDKFOXCWCPMI-UHFFFAOYSA-N 400.507 4.961 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OCC(=O)c4ccccc4)ccc3C2=O)cc1OC 12662816 AWHVIPGBUAVPOO-CFRMEGHHSA-N 416.429 4.582 30 40 HJEB biogenic Cc1ccc(C)c(/N=C2/CSc3nnc(-c4ccccc4Br)n3N2)c1 27525880 DKTNVNRBSNWFJA-UHFFFAOYSA-N 414.332 4.704 30 40 HJEB CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccccc1[N+](=O)[O-] 102523174 ULDHGXOILSUCMH-JBCNATCCSA-N 422.481 4.905 30 40 HJEB O=C(COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1)Nc1ccc(Cl)cc1 408574824 DUQNNLHYURDZMD-UHFFFAOYSA-N 417.848 4.820 30 40 HJEB COc1cccc([C@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)c1OC 4944933 DQNOJYWZDGGPTB-QGZVFWFLSA-N 411.885 4.885 30 40 HJEB N#CC1(NC(=O)CSc2nc(-c3cccs3)nc3ccccc23)CCCCC1 5288077 UGOAMCHHPPRNPW-UHFFFAOYSA-N 408.552 4.793 30 40 HJEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C/c2ccccc2OC)C1=O 6891668 VNLRWNCOBXXCGW-SFQUDFHCSA-N 415.898 4.892 30 40 HJEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc(Br)c1 9496367 DZUMNECVZVCWLP-IBGZPJMESA-N 424.298 4.817 30 40 HJEB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)/C=C/c3ccccc3)c3ccccc32)c(C)c1 21343516 JTUBWWPECIDRFZ-AXSXGGAZSA-N 411.501 4.710 30 40 HJEB O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1cccc(C#Cc2cccs2)c1 22879357 UAJIRXRXHSIPRH-UHFFFAOYSA-N 422.937 4.950 30 40 HJEB C=CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2cccc(Cl)c2)c2cccc(C)c21 32094944 UTEFBXGVCBWSEA-QHCPKHFHSA-N 418.884 4.645 30 40 HJEB CCN(CC)C(=O)[C@H](Sc1nc(C)cc(C(F)(F)F)c1C#N)c1ccccc1 36784200 UJQXRVGLSHBNQD-QGZVFWFLSA-N 407.461 4.982 30 40 HJEB N#CCSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(OC(F)(F)F)cc1 44088028 AZEQBZKVAIAYMX-UHFFFAOYSA-N 420.372 4.962 30 40 HJEB CCOC(=O)c1ccccc1-n1c(C)cc(/C=N/Nc2nc3ccccc3[nH]2)c1C 408589968 NRZRHVLYWYFPLR-ZVHZXABRSA-N 401.470 4.593 30 40 HJEB O=C(O)c1ccc(-n2cccc2/C=N\c2cccc(I)c2)cc1 408932899 FPLHOVUCUDFUFI-NDENLUEZSA-N 416.218 4.531 30 40 HJEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCC 409037905 UPWYACHOUKXSSW-FINSYCMTSA-N 410.717 4.851 30 40 HJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)OC(C)C)cc3)S2)c(C)c1 409188033 WLMVQXPJGFIEIV-NDENLUEZSA-N 424.522 4.525 30 40 HJEB Cc1ccc2cc(C#N)c(SCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)nc2c1 812947 XFJOEJNGQZATRS-UHFFFAOYSA-N 403.423 4.665 30 40 HJEB O=C(Cn1cc(/C=N/OCc2ccccc2)c2ccccc21)Nc1ccc(F)cc1 4065310 DTQNXMVAMMDTJB-VULFUBBASA-N 401.441 4.970 30 40 HJEB COc1ccc(CN2C(=O)[C@@H](C)S/C2=N/N=C/c2cccc3ccccc23)cc1 4935450 JBRJUELXWVVEGY-YSZAJZJBSA-N 403.507 4.702 30 40 HJEB C=C(C)Cn1c(SCc2ccccc2)nc2nc3c(cc2c1=O)COC(C)(C)C3 5480725 DARBYUMMFIQODX-UHFFFAOYSA-N 407.539 4.511 30 40 HJEB C=CCc1ccccc1OCCSc1nc2ccccc2n1CC(=O)N1CCCC1 12062273 ZJPNFLNFGICEEH-UHFFFAOYSA-N 421.566 4.558 30 40 HJEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccc(Cl)c(Cl)c1)n1ncnc1N2 22608677 YHLNSJDXRWTMSI-ZMZPIMSZSA-N 401.253 4.594 30 40 HJEB Cc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(-c3ccccc3C(=O)O)o2)S1 59459391 SCNDXUTUUVWODY-UNOMPAQXSA-N 404.447 4.845 30 40 HJEB Cc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102494996 RIFYOLUVGVRGCO-WOOAAIBNSA-N 404.491 4.695 30 40 HJEB CCCCc1ccc(/N=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1 143450712 DDWBPHYALHFAIM-PCLIKHOPSA-N 409.555 4.835 30 40 HJEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1O 408755323 JUVUNACIRTXJGT-ZHZULCJRSA-N 408.523 4.973 30 40 HJEB CC(=O)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409405394 ULCXPZJNTZVRMQ-UHFFFAOYSA-N 417.852 4.524 30 40 HJEB COc1ccc(-c2nc3cc(/N=C/c4cc5c(cc4[N+](=O)[O-])OCO5)ccc3o2)cc1 1445259 OXZUNXNJXKXKSS-FOKLQQMPSA-N 417.377 4.891 30 40 HJEB COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccccc4)ccc3C2=O)c1OC 2156949 USWBQGNLGWKLFL-BKUYFWCQSA-N 402.402 4.539 30 40 HJEB biogenic O/C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)=N\c1ccccc1F 2396469 HKYRWAHIJOHBLY-UHFFFAOYSA-N 409.446 4.501 30 40 HJEB Cc1ccccc1/N=C1\N=C(SCC(N)=O)N(c2ccccc2)C12CCCCC2 4607834 WROBJAKUNGFVCU-DAFNUICNSA-N 406.555 4.823 30 40 HJEB COc1cccc(OCCOc2cccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)c2)c1 4616783 UUISYOGHLRJMHD-XQNSMLJCSA-N 407.426 4.507 30 40 HJEB O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(/N=C2\NCCCS2)cc1 5131168 YOMZFJHNCYVJSB-YCRREMRBSA-N 401.875 4.858 30 40 HJEB CCOC(=O)[C@@H](C#N)[C@@H](c1ccc(N(C)C)cc1)n1c(=S)sc2ccccc21 5393405 DKROIYGFNXJCGY-QFBILLFUSA-N 411.552 4.791 30 40 HJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1CC 6356406 ZXVNMGVLCBLMCP-UHFFFAOYSA-N 406.555 4.657 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21 9165915 SYUBEBCHKMLAOJ-UHFFFAOYSA-N 418.836 4.631 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccnc1 19848611 DLUAXWKOWKVCSL-JTSKRJEESA-N 422.912 4.660 30 40 HJEB CC(C)Cc1nnc(/N=C2/S/C(=C\c3ccc4ccccc4n3)C(=O)N2C)s1 256055456 HRKGODXKAYPUFD-FTPGLHQHSA-N 409.540 4.519 30 40 HJEB CSc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc1 408755149 YXMZUBJIKOBFIB-OVCLIPMQSA-N 405.888 4.862 30 40 HJEB CC(C)c1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccccc1 409148051 OIGRXORFAPOZCM-UHFFFAOYSA-N 411.461 4.621 30 40 HJEB CCCc1ccc(CN2CCC[C@@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)o1 585295146 NAWBQIVXERUNND-MRXNPFEDSA-N 407.543 5.078 30 40 HJEB COc1cccc(OCc2cc(/C=N/Nc3ccc([N+](=O)[O-])cc3)ccc2OC)c1 4826202 ZGPOUHBNYYMBET-OEAKJJBVSA-N 407.426 4.637 30 40 HJEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1 6554077 INTQLKWHQKVLJH-IBGZPJMESA-N 411.816 4.851 30 40 HJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 13004924 ORVVFGBOCKZPHU-OAQYLSRUSA-N 407.510 4.517 30 40 HJEB COc1cc(/C=C2\Sc3ccccc3C2=O)cc(I)c1OC 15009502 FMLDLZYNLXDONI-DHDCSXOGSA-N 424.259 4.638 30 40 HJEB N#C[C@H](C(=O)CSc1nnc(C2CC2)n1C1CC1)c1nc(-c2ccccc2)cs1 32860299 XFXLZTXEKZDGAS-MRXNPFEDSA-N 421.551 4.582 30 40 HJEB COc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCC#N)cc1OC 33766876 QZAOTWNUXNPNQZ-VKAVYKQESA-N 414.461 4.809 30 40 HJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(CC)cc1 35164393 UFPAIEGGPPYVFS-HSZRJFAPSA-N 414.590 4.826 30 40 HJEB Cc1cc(C)c2nc(NCCCNC(=S)Nc3ccccc3C)c(C#N)cc2c1 35312814 SHEVAPJNYIZLMJ-UHFFFAOYSA-N 403.555 4.820 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2C(F)F)nnc1-c1ccccc1O 38172744 VLMNPIQMBYSSCP-UHFFFAOYSA-N 416.453 4.505 30 40 HJEB O=C(Nc1ccc(OC(F)F)cc1OC(F)F)N1CCC[C@@H](C(F)(F)F)C1 57616255 HWRSHTUTJSZGLK-MRVPVSSYSA-N 404.282 4.696 30 40 HJEB COC(=O)c1sc2ncc(C(=O)/C=C/c3csc(-c4ccccn4)n3)cc2c1C 58407356 LRVIEZMPOYZFBE-VOTSOKGWSA-N 421.503 4.806 30 40 HJEB CCOC(=O)Nc1ccc(NC(=O)Nc2cc(Br)ccc2C)cc1C#N 89984756 ZKLZPPIIBDDFLJ-UHFFFAOYSA-N 417.263 4.842 30 40 HJEB O=C(O)c1ccc(/N=C/c2cc(Br)c(Br)o2)cc1Cl 408949579 BLHQEOMKXBAXCT-FZSIALSZSA-N 407.445 4.907 30 40 HJEB Cc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C#N)cc1 3104528 LFUHTHDUBHUKGU-UHFFFAOYSA-N 410.882 4.605 30 40 HJEB C=CCN1C[C@H](c2nc3ccccc3n2CCCOc2cccc(C)c2C)CC1=O 4910342 ZSYDQYQYSSVOJK-HXUWFJFHSA-N 403.526 4.624 30 40 HJEB CCOc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1OC(=O)c1ccccc1C 5217499 FQNNAFOMUPWSSO-MFKUBSTISA-N 418.449 4.757 30 40 HJEB O=C(NC1CCCCC1)O/N=C1\CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 6220343 SJHVBDMCCFOAPF-OSGFXRFRSA-N 404.423 4.576 30 40 HJEB C=CCn1c(SCc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 6454948 SMIRDPBSQGDLNR-HNNXBMFYSA-N 412.946 4.901 30 40 HJEB O=C1CCCC2=C1[C@@H](c1ccco1)c1c(ncn3nc(-c4ccc(Cl)cc4)nc13)O2 8971412 FNZIRWHCJCEHBH-GOSISDBHSA-N 418.840 4.569 30 40 HJEB COc1ccc(N/N=C(/C#N)c2nc(-c3cccc(Br)c3)cs2)cc1 9012793 SGSVCIXEHRLINI-KQWNVCNZSA-N 413.300 4.921 30 40 HJEB Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)c1ccc(O[C@@H](C)C(=O)O)cc1 13039391 VQHHYEIWFTYVSK-LHNRBYRGSA-N 410.857 4.582 30 40 HJEB CCCC(=O)C1=C(NCCc2ccc(OCC)c(OCC)c2)CC(C)(C)CC1=O 100140332 JMFOEFOEZDQWSB-UHFFFAOYSA-N 401.547 4.629 30 40 HJEB N#CC(=O)c1c(NC(=O)/C(Br)=C/c2ccccc2)sc2c1CCCC2 101108135 OVSMXXUAGAJUHO-UVTDQMKNSA-N 415.312 4.708 30 40 HJEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2ccc(C)cc2)NC1=O 409107633 SFLCIQZXJPLIFZ-BKUYFWCQSA-N 423.538 4.504 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccncc1 976112 MEUVEAZCXJYNCH-UHFFFAOYSA-N 420.325 4.564 30 40 HJEB Cc1nc(SCC(=O)N[C@@](C)(C#N)C2CC2)c2c(-c3cccs3)csc2n1 3386344 UVKKGIUTVYQHLH-IBGZPJMESA-N 414.581 4.629 30 40 HJEB COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@@H]1CC=C(C)C[C@H]1C)[N+](C)(C)CC3)OCO2 4028260 FNJKRRDEBYRSCF-UDIJXASESA-N 412.550 4.605 30 40 HJEB CC1(C)Cc2c(sc(NC(=O)c3ccc(Br)cc3)c2C#N)C(C)(C)N1 4275306 PDPBCOLNFVIGRZ-UHFFFAOYSA-N 418.360 4.794 30 40 HJEB CC(=O)N1/C(=C/c2ccccc2OC(F)F)C(=O)c2cc(Br)ccc21 4482646 PODBMSGFRMCEEN-OVCLIPMQSA-N 408.198 4.641 30 40 HJEB Cc1ccc2[nH]c(=O)c(/C=N/Nc3ncnc4scc(-c5ccccc5)c34)cc2c1 9345052 KQTZCHHRIDKDDX-KBKYJPHKSA-N 411.490 4.954 30 40 HJEB CCN1C(=O)/C(=C/c2ccc(Br)o2)S/C1=N/c1ccc(OC)cc1 96936313 IROKIUNLXQPEAI-MJBRBLHISA-N 407.289 4.675 30 40 HJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)cc1 102570010 KZYCYHJPVYWSDK-YDJIHCHBSA-N 407.853 4.863 30 40 HJEB CCOc1cc(/C=N\CCCCCC/N=C/c2ccc(O)c(OCC)c2)ccc1O 104063699 CHPYMHLONHSONW-WTHRLWDASA-N 412.530 4.994 30 40 HJEB CCCOc1c(Br)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OC 113855378 YIMPBLBYZFNHCN-GDNBJRDFSA-N 416.271 4.591 30 40 HJEB C=CCN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224616837 DHCBZBBVZYRKQA-UHFFFAOYSA-N 416.326 4.782 30 40 HJEB CCn1c(N/N=C/c2cc(C)n(-c3ccccc3C(=O)OC)c2C)nc2ccccc21 408692188 GSCVXGOQCWPZGO-MFKUBSTISA-N 415.497 4.696 30 40 HJEB Cc1nn(-c2cccc([N+](=O)[O-])c2)c(C)c1/C=N\Nc1ccc(Br)cc1 408995228 LIJLLXDUDWLKJK-JAIQZWGSSA-N 414.263 4.606 30 40 HJEB Cc1ccc(NC(=O)COc2cccc(/C=N/c3ccc(C(=O)O)cc3)c2)cc1C 409387260 PCPFDAZPKPBMGY-AFUMVMLFSA-N 402.450 4.770 30 40 HJEB C#CCCC1(CCC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)N=N1 1615612960 MROSNVHWXMEBLZ-QGZVFWFLSA-N 407.514 4.529 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O)c1ccco1 2424323 BMLCFOLIWQVMAJ-ZDLGFXPLSA-N 411.207 4.878 30 40 HJEB Cc1n[nH]c(Sc2ccc(/C=N/c3sc4c(c3C#N)CCCC4)cc2[N+](=O)[O-])n1 3766996 AEWOCQPJHGYJSG-UFFVCSGVSA-N 424.511 4.735 30 40 HJEB O=c1[nH]c2c(/N=C/c3ccc4c(c3)OCO4)cc(Br)cc2c2ccccc12 17859632 QUBNKYZPAHFMIG-AUEPDCJTSA-N 421.250 4.923 30 40 HJEB COc1ccc(N2C(N)=C(c3nc4ccccc4s3)C(=O)[C@@H]2c2ccccc2)cc1 102235727 XWPOAJDAYXQHKC-NRFANRHFSA-N 413.502 4.763 30 40 HJEB N#Cc1c(COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cn2ccccc12 103159842 AAKUWICQMISYBJ-VKFLQFAXSA-N 413.315 4.588 30 40 HJEB C=CCNC(=O)c1ccccc1NC(=O)CSCc1ccc(Cl)cc1Cl 222719127 NDASPZFXPNSFEF-UHFFFAOYSA-N 409.338 4.781 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OC(C)C)c(OC)c3)S2)cc1 408949757 BYXUCDYQSIFREJ-DEDYPNTBSA-N 412.511 4.773 30 40 HJEB N#Cc1cc(C(F)(F)F)ccc1N1C[C@H](O)C[C@H]1c1ccccc1C(F)(F)F 530429379 LOSPGVOFYISTNF-DYVFJYSZSA-N 400.322 4.908 30 40 HJEB C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3cccc(Br)c3)c2C)C1=O 1410508 OMFGXAIHIDUVBD-LICLKQGHSA-N 415.312 4.526 30 40 HJEB N#Cc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN23)cc1 5603189 XWMSOWUENZYUSS-BWKNWUBXSA-N 409.445 4.572 30 40 HJEB CCOc1ccc(Oc2ccc(NC(=O)COc3ccc(C#N)cc3OC)cc2)cc1 5629893 RKPWTCJMZAMOMC-UHFFFAOYSA-N 418.449 4.775 30 40 HJEB C=CCn1c(CNc2c(C)cccc2C)nn(CC(=O)Nc2ccccc2C)c1=S 8416025 CSOJHPYOBCWCEA-UHFFFAOYSA-N 421.570 4.776 30 40 HJEB C=CCN(C(=O)c1cccc(N2CCCC2=O)c1)c1nc(-c2ccccc2)cs1 12782345 GAXMLNDAFGZMJH-UHFFFAOYSA-N 403.507 4.770 30 40 HJEB COc1cc(OC)c(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)c(OC)c1 15016109 CHXAWGOGMJGSNW-ZDLGFXPLSA-N 418.902 4.566 30 40 HJEB COc1ccc2nc(NCCCNC(=S)Nc3ccc(C)cc3C)c(C#N)cc2c1 35312343 SYCSLOHAHLCKSL-UHFFFAOYSA-N 419.554 4.521 30 40 HJEB C#CCOc1ccc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)cc1OCC 96921010 LCNZDHDWWVHZQX-CPNJWEJPSA-N 413.495 4.642 30 40 HJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccccc2)sc1C 102925304 USTFMBZIWINNNZ-GHNGSUTGSA-N 408.454 4.525 30 40 HJEB CCOc1ccc(/C=N/n2c(-c3ccc(OC(F)F)cc3)cs/c2=N/C)cc1 103371638 MIXGRZAGJBWLKX-OHPFFMRYSA-N 403.454 4.629 30 40 HJEB Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2ccc(Br)cc2)S1 408751708 AJMBYVZLZALONQ-OQLLNIDSSA-N 418.272 4.557 30 40 HJEB C=CCOc1ccc(/C=C2\C(=O)N(c3cc(C)cc(C)c3)C(C)=C2C(=O)OC)cc1 409018835 VVYZEHZREBMEIT-JCMHNJIXSA-N 403.478 4.745 30 40 HJEB C=CCOc1c(I)cc(CNc2cccc(C)c2)cc1OC 409117145 KWWMKDUTYKQJLK-UHFFFAOYSA-N 409.267 4.785 30 40 HJEB CC(=O)Oc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1 409284158 SRVJGJCQSAJULT-UHFFFAOYSA-N 423.428 4.617 30 40 HJEB COC(=O)c1ccc(Cn2cc(/C=N/c3cccc(C(=O)O)c3C)c3ccccc32)o1 409391608 IYESEJMFYRLZLI-BRJLIKDPSA-N 416.433 4.826 30 40 HJEB CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1O 1531382878 QXPVRVYGRUMNSP-AFUMVMLFSA-N 419.868 4.703 30 40 HJEB CN1CCc2c(sc(/N=C/c3cc(Cl)ccc3O)c2C(=O)OC(C)(C)C)C1 1895638 KBVUNFJCXLDEPX-LSHDLFTRSA-N 406.935 4.801 30 40 HJEB Cc1cc(SCC(=O)Nc2ccc3c(c2)CCC3)n2c(nc3ccccc32)c1C#N 5268791 LIBQGEGJBNYDER-UHFFFAOYSA-N 412.518 4.887 30 40 HJEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccnc2)cc1 5408555 QWWRKOWGPYNDBJ-QFIPXVFZSA-N 414.461 4.572 30 40 HJEB CC(=O)Nc1ccc(/C=N/Nc2ncnc3cc(-c4ccc(F)cc4)sc23)cc1 6790757 NNKBFWGOMXINBP-OPEKNORGSA-N 405.458 4.902 30 40 HJEB CCCCCCCCCOc1ccc([C@@]2(C)SC(NC(C)=O)=NN2C(C)=O)cc1 8448097 SYGWXJIYWCSQRQ-JOCHJYFZSA-N 419.591 4.991 30 40 HJEB O=C(/C=C/c1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc2[nH]c(=O)[nH]c2c1 12820810 YQGYTAICRCMOAX-DHZHZOJOSA-N 417.852 4.658 30 40 HJEB COc1ccc(N2COc3ccc4c(c3C2)O/C(=C\c2cccs2)C4=O)c(OC)c1 13731659 IFLKOUPOZJKPFE-NHDPSOOVSA-N 421.474 4.738 30 40 HJEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Cl)cc1 18157232 RPIWRCPCUMCMOU-NJGYHNCTSA-N 422.893 4.979 30 40 HJEB Cc1ccc(NC(=S)NCCNc2nc3cc(C)c(C)cc3cc2C#N)c(C)c1 35312922 NZQUAZPDTLYRDN-UHFFFAOYSA-N 403.555 4.739 30 40 HJEB Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)[C@@H](C#N)c3nc4ccccc4o3)c12 40156541 OGCDCEBLBAHEKA-CQSZACIVSA-N 413.462 4.637 30 40 HJEB CC/N=C1\S/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)N1CC 59104950 OHWAIMRUPQUJOO-XXUJCTABSA-N 405.863 4.820 30 40 HJEB CCCN1C(=O)/C(=C/c2cccc(OCC)c2O)S/C1=N/c1ccc(OC)cc1 97466976 DDEWMRMAJKRPQH-UVOXWLTBSA-N 412.511 4.814 30 40 HJEB C=CCN(CC=C)C(=S)Nc1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1 408975706 CJMXTSMFOISOAO-UHFFFAOYSA-N 414.538 4.991 30 40 HJEB CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(CC(=O)N(CC)CC)c12 409147105 VDLOPIMQLMHGFA-UHFFFAOYSA-N 414.505 4.535 30 40 HJEB N#CCOc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409400632 AFNGORRVMRKGCI-UHFFFAOYSA-N 414.852 4.501 30 40 HJEB COC(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C#N)c1C 995991 ZDZISKGXKLWNLN-UHFFFAOYSA-N 404.447 4.591 30 40 HJEB Cc1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccccc2)cc1 4795056 LPKONZWQTLNHSI-RSZPVBOMSA-N 414.556 4.691 30 40 HJEB CC1(C(Cl)(Cl)Cl)C=CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C=C1 5734335 WNGGGZOYKCTUBC-UHFFFAOYSA-N 405.625 4.773 30 40 HJEB C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)[C@@H]1C 5839492 ZVVSEKTTYINHBV-HLIPFELVSA-N 422.550 4.807 30 40 HJEB CCCCCCCCNC(=O)C[C@H]1S/C(=N\N=C(/C)c2ccc(F)cc2)N=C1O 8385023 OEIJBLCRLPVVPI-BFTFCADCSA-N 420.554 4.844 30 40 HJEB C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O 9260831 DKOGSIZCTXWAMX-YBFXNURJSA-N 421.547 4.576 30 40 HJEB C=C(C)CN(CC)C(=O)c1cccc(NC(=O)Cc2ccc(Br)cc2)c1 32178907 WCAFYYWGCDYMRS-UHFFFAOYSA-N 415.331 4.669 30 40 HJEB O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cc(Cl)c2c(c1)OCCCO2 40051060 OQERVBCHLRFHLM-UHFFFAOYSA-N 404.853 4.548 30 40 HJEB N#Cc1c(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)sc2c1CCC2 57312823 KOMJVRXXAJZCTN-ZRDIBKRKSA-N 419.531 4.895 30 40 HJEB C/C(=N/Nc1ccc(Br)cc1)c1cc2c(C)cc(=O)oc2c(C)c1O 96343761 STXITMOECJGUPQ-MTJSOVHGSA-N 401.260 4.714 30 40 HJEB Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(OCc2c(F)cccc2Cl)cc1 408603524 RMIONTHAJFNQMZ-LGJNPRDNSA-N 421.859 4.959 30 40 HJEB CCOc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Br 409035937 QZRBVAXDDRBJQD-MPUCSWFWSA-N 411.115 4.562 30 40 HJEB COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)ccc1OCC#N 409338517 LGSPUPCYXHFLCW-GZTJUZNOSA-N 416.911 4.657 30 40 HJEB COc1ccc(/N=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)cn1 409375947 RGPVTGALUBPZBD-MYKKPKGFSA-N 413.836 4.651 30 40 HJEB CCOc1ccc(NS(=O)(=O)c2ccc(/N=C/c3ccc(OC)cc3)cc2)cc1 955293 XHNLZUFDIHSEOB-XQNSMLJCSA-N 410.495 4.645 30 40 HJEB COc1ccc(/C=C/C(=O)Oc2ccc(/C=N/Nc3ccccc3)cc2OC)cc1 4113861 TXVRYMNFPMYUTB-JWRZTOCMSA-N 402.450 4.769 30 40 HJEB Cc1noc(C)c1CCC(=O)NC1(C#Cc2cncc3ccccc23)CCCCC1 12222756 NJZNNOYOTRYJSV-UHFFFAOYSA-N 401.510 4.643 30 40 HJEB CCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccccc1C 13098368 FUPYYBQMOGMNMW-IPQBESIJSA-N 413.518 4.895 30 40 HJEB COc1ccc(C)cc1NC(=O)C1CCN(c2c(C#N)cnc3ccc(C)cc23)CC1 38653289 RRDGVCNYFUJBJM-UHFFFAOYSA-N 414.509 4.587 30 40 HJEB N#Cc1ccc(Cc2cnc(NC(=O)c3ccnc(Cl)c3)s2)c(C(F)(F)F)c1 40110812 YDTDWSUUDSLVFC-UHFFFAOYSA-N 422.819 4.925 30 40 HJEB COC(=O)c1ccc(/N=C\c2ccc(/C=N\c3ccc(C(=O)OC)cc3)cc2)cc1 101347649 CKDMGPPZAUDRLJ-YXHOTNNGSA-N 400.434 4.761 30 40 HJEB N#Cc1ccc(Nc2nc([C@@H]3CCCCN3Cc3cc4ccccc4[nH]3)cs2)cn1 585293119 CSQGEKITGKLDHZ-QFIPXVFZSA-N 414.538 5.362 30 40 HJEB C[C@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3cccc(Br)c3)c2C#N)C1 954560 WERGEMSSDPQAKC-NWDGAFQWSA-N 419.344 4.913 30 40 HJEB O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(O)c(-c3nc4ccccc4o3)c1)OCO2 1434921 CRYWCCGZNYJKAF-LSHDLFTRSA-N 403.350 4.588 30 40 HJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)sc1C 5800394 WFQGRFNLGFNSHH-SFHVURJKSA-N 408.454 4.682 30 40 HJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2)cc1 6783444 IHOQVLWJHQMHPZ-QFIPXVFZSA-N 414.461 4.653 30 40 HJEB Fc1ccc(/C=N/n2c(-c3ccc(Cl)cc3)cs/c2=N\C[C@H]2CCCO2)cc1 12548954 SGUQIUPSLMFTQG-WYHKDHNCSA-N 415.921 4.971 30 40 HJEB C=CCn1c(C)nnc1SCc1csc(N(C(C)=O)c2cccc(Cl)c2)n1 12856935 YCZDDNWICXFUHY-UHFFFAOYSA-N 419.963 4.859 30 40 HJEB Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccc3c(c2)OCO3)cc1 18197129 INRYPVHGVIGHOF-HSZRJFAPSA-N 413.477 4.782 30 40 HJEB Cc1cc(O)cc(C)c1N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 26787081 NHBWRSCWYBJLED-UHFFFAOYSA-N 414.914 4.910 30 40 HJEB CC(=O)S[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]34CCC(=O)O4)[C@H]12 59528169 LXMSZDCAJNLERA-GNSLJVCWSA-N 416.583 4.852 30 40 HJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(CC(C)C)C2=O)c(C)c1 96026158 UELNAPSSUCFNGM-BBJJLJPOSA-N 409.555 4.920 30 40 HJEB Cc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2cccc(C)c2C)C(=O)N1C 101651022 WYRAHCXGQDNTJH-JQBIEYAESA-N 415.946 4.855 30 40 HJEB CCOC(=O)c1cccc(/N=C\c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)c1 408541532 CZXOMCPLYLWFJM-MXAYSNPKSA-N 416.433 4.908 30 40 HJEB N#Cc1ccc(COc2ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1 409036745 LZSWSDXKIYLRJQ-YPXUMCKCSA-N 419.300 4.851 30 40 HJEB O=C(O)c1cccc(-n2cccc2/C=N\c2ccccc2I)c1 409105300 MKNGXACWVHNNBD-NDENLUEZSA-N 416.218 4.531 30 40 HJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)cc1Cl 409303614 HNSIAFPSZWXTKF-UHFFFAOYSA-N 411.086 4.656 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(C)s1 815802 NMAUEYBZZXNBQO-WAIKUNEKSA-N 423.534 4.600 30 40 HJEB Cc1ccc(/N=C(\O)c2ccc(F)c(S(=O)(=O)N[C@@H]3CCCC[C@@H]3C)c2)cc1F 3022995 IMGZGBKHTIEVPU-IFXJQAMLSA-N 422.497 4.767 30 40 HJEB O=[N+]([O-])c1ccc(N/N=C2\C[C@H](c3ccccc3)Oc3ccccc32)c([N+](=O)[O-])c1 17352246 AVBFPPASPXEMCY-MFTRDONSSA-N 404.382 4.843 30 40 HJEB CCN1C(=O)/C(=C\c2ccc(N(CC)CC)cc2)S/C1=N\c1ccc(C(=O)O)cc1 35657014 NFKWKDQXUSYDSE-MIIQOVFOSA-N 423.538 4.855 30 40 HJEB C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@@H]2[C@H]3C1(C)C 100062331 GXMVUJPIUWLNDG-BGSHCNDNSA-N 414.542 4.570 30 40 HJEB biogenic,in-vitro COCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)S/C1=N/c1ccccc1 100252291 JVMCOVPPDFEQQE-AVBTWHCCSA-N 407.539 4.537 30 40 HJEB Cc1cc(/C=N\c2ccc3ccccc3c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 408966748 NWRZMORFGXUTCG-MYYYXRDXSA-N 403.507 4.645 30 40 HJEB C=C1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)CC)C1 3785225 WDTQWJUBUXHODX-BGYTUHEHSA-N 416.558 4.506 30 40 HJEB in-vitro C=CCN1C[C@H](c2nc3ccccc3n2CCCOc2cc(C)cc(C)c2)CC1=O 4910448 MGXQTSPMAYEXJJ-HXUWFJFHSA-N 403.526 4.624 30 40 HJEB Cc1ccc(C(=O)/C(=C(/S)Nc2ccc(OC(F)F)cc2)[n+]2ccccc2)cc1 7109745 YWDKCIQNSWADQK-UHFFFAOYSA-O 413.469 4.935 30 40 HJEB Cc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1C1CC1 12616233 SPTPOLDIUQAZPS-YQMDHOPXSA-N 413.930 4.771 30 40 HJEB COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)cc1 13282626 UPJPNWZTYBTAHN-QHCPKHFHSA-N 402.494 4.610 30 40 HJEB Cc1cc(C)c(C#N)c(SCc2nc3ccc(Br)cn3c2Cl)n1 28465676 KAUWULYMSHEAFK-UHFFFAOYSA-N 407.724 4.926 30 40 HJEB CN1C(=O)N(C)C(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc2ccccc12 102865648 XVBDRQUFJNNQCQ-IBGZPJMESA-N 421.456 4.710 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccccc2)c1C 408790173 UNXQKSJQRHJQRY-QHCPKHFHSA-N 424.500 4.836 30 40 HJEB O=S(=O)(NCc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)o1)c1ccccc1 408791293 YIHFVDWJFVLEMH-SRZZPIQSSA-N 409.294 4.816 30 40 HJEB C=CCOc1ccc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1 408998560 BIVSKXNBDIILQU-CYVLTUHYSA-N 407.491 4.795 30 40 HJEB COc1ccc(CN2C(=O)[C@@](C#N)(Nc3ccccc3)c3ccc(Cl)cc32)cc1 2362797595 QLNGAHMRUSXDPN-QHCPKHFHSA-N 403.869 4.726 30 40 HJEB CC(=O)c1cc(C#N)c(SCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)nc1C 24048866 JGFZJSBLFCBTFO-JTQLQIEISA-N 422.337 4.741 30 40 HJEB CC(C)CSc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(F)cc1 32828907 KOKFETULWWRNKO-GOSISDBHSA-N 415.515 4.556 30 40 HJEB N#Cc1ccc(-c2ccc(OC(=O)CCNC(=O)c3ccc(F)cc3Cl)cc2)cc1 40128380 DNIHZDLGPJQQRL-UHFFFAOYSA-N 422.843 4.743 30 40 HJEB Cc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccccc2C)c1 44859072 SANWGIFLVONUFS-QHCPKHFHSA-N 412.493 4.774 30 40 HJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)C)cc1 102932489 UCURPSAFUOYXOG-HOGKFDNTSA-N 407.510 4.577 30 40 HJEB Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCCCC#N)cc1 104367794 KOQCJFBKODJDQL-PDGQHHTCSA-N 405.479 4.504 30 40 HJEB Cc1ccc(/N=C\c2ccc(O)c(I)c2)c(Br)c1 408904146 FMBQKBBQXLCYKP-IUXPMGMMSA-N 416.056 4.818 30 40 HJEB CC[C@H](C)N1C(=O)/C(=C\c2cccc(OCC(=O)O)c2)S/C1=N\c1ccc(C)cc1 408911018 IONNJFZGWPGJSP-ADEAAYACSA-N 424.522 4.861 30 40 HJEB O=C(O)COc1c(Cl)cc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc1Cl 408933441 JQPKQUGMYAMVAZ-HOEBFWFUSA-N 407.175 4.922 30 40 HJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(Cl)cc1 409160266 FMOAXPZIOXPFBA-FQFCRJGYSA-N 412.876 4.566 30 40 HJEB C#CCOc1c(Br)cc(Br)cc1CNc1ccc(F)cc1 409199574 PDNCYDINIZCQLD-UHFFFAOYSA-N 413.084 4.975 30 40 HJEB COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccccc2)cc1 1445750 DUZPWFUKRVYFPS-NRFANRHFSA-N 419.502 4.578 30 40 HJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1c(F)cccc1Cl 4189315 BQIHILLSARWNLG-DHFGEULSSA-N 414.864 4.710 30 40 HJEB CCC(=O)C1=C(c2ccccc2)N(C(=O)CC)n2c(nnc2-c2ccc(C)cc2)S1 4518298 XALLUSIDGPBGJE-UHFFFAOYSA-N 418.522 4.582 30 40 HJEB C/C(=N/N1CCN(Cc2ccc(Cl)cc2)CC1)c1cccc(Br)c1 20171463 LXUDHUZYYHBANT-JCMHNJIXSA-N 406.755 4.644 30 40 HJEB Cc1ccc(C(=O)Nc2cccc(/C=N/Nc3c(F)c(F)nc(F)c3F)c2)cc1 24038310 XALQDIDVHDOVPM-KIBLKLHPSA-N 402.351 4.645 30 40 HJEB C=CCN(c1ccc(OC2CCCC2)cc1)S(=O)(=O)c1ccc(OCC)cc1 224609310 IREVNWQUWVZZSG-UHFFFAOYSA-N 401.528 4.788 30 40 HJEB COc1ccc(Br)c2c1-c1nc(/N=C/c3ccccc3O)sc1C2 409049924 RKODCKCXPXEPJW-AWQFTUOYSA-N 401.285 4.942 30 40 HJEB N#CCOc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531383060 ABSLTJVWNZCNNS-CVKSISIWSA-N 414.852 4.501 30 40 HJEB C=CCn1c(SCC(=O)O)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 6507233 DDHUTKQKXIWTMI-UHFFFAOYSA-N 416.506 4.831 30 40 HJEB COc1ccc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2ccccc2)c1 15830280 CFYSMNWWSLCZMQ-QHCPKHFHSA-N 415.493 4.762 30 40 HJEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H]5O[C@@]5([C@H](C)OC(C)=O)[C@@]4(C)CC[C@H]32)C1 253617057 BYOXXAISBYDIEU-KHLAMTQVSA-N 416.558 4.580 30 40 HJEB biogenic,in-vitro CCn1c(N/N=C/c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)nc2ccccc21 408692205 HAEAQSGBXYAKMP-LPYMAVHISA-N 405.414 4.679 30 40 HJEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccccc1O 409307077 QWGLTHIITNSMSJ-UHFFFAOYSA-N 409.367 4.670 30 40 HJEB COc1ccc(NC(=O)[C@@H](C#N)Cc2cc3ccc(C)cc3nc2Cl)c(OC)c1 883049 AEYRKSWJFMRVLA-MRXNPFEDSA-N 409.873 4.535 30 40 HJEB COc1cc(Br)c(Br)c(/C=N/c2cc(C)ccc2O)c1O 1435112 LOPCMEZKTRNEDW-CNHKJKLMSA-N 415.081 4.690 30 40 HJEB C#CCOc1ccc(C[C@@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 6960599 BNCQBBRHLPQUQZ-IBGZPJMESA-N 415.898 4.562 30 40 HJEB C=CCn1c(SCC(=O)NC2CCCC2)nnc1-c1cc2cc(Cl)ccc2o1 9327851 NTFRKBANUKUFEO-UHFFFAOYSA-N 416.934 4.682 30 40 HJEB C=CCNC(=O)[C@@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1C 12511877 KKRITRWIBZQENG-MRXNPFEDSA-N 417.538 4.507 30 40 HJEB C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)[C@H]2C[C@H]2C)C1 19463002 JMRDCEVBDVHRSG-QLWBXOBMSA-N 422.594 4.525 30 40 HJEB Cc1cc(C)c(NC(=O)C[C@H]2S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)c(C)c1 101650841 HHGUMOYMYPGJQY-FYTMPNSFSA-N 409.555 4.819 30 40 HJEB COc1cccc(/C=N\CCCCCC/N=C\c2cccc(OC)c2OC)c1OC 104063684 SRVKBWLWOPVOCC-MFYXSQMNSA-N 412.530 4.819 30 40 HJEB Cc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1ccccc1C(=O)O 409210762 KZIHYPAIMJUDRA-MRUKODCESA-N 402.376 4.652 30 40 HJEB C=CCOC(=O)c1c(N)n(-c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc12 2347953 SSYAQAYMFDBOMA-UHFFFAOYSA-N 413.264 4.806 30 40 HJEB O=C1C(/N=C(\NC2=Nc3ccccc3C2=O)SCc2ccccc2)=Nc2ccccc21 4016924 QXUWBTAFHFJZQB-UHFFFAOYSA-N 424.485 4.718 30 40 HJEB CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)C=CC(=O)[C@@H]13 4028745 JEPJECUEGPLKEW-UAZNIXTRSA-N 410.554 4.836 30 40 HJEB C=CCNC(=S)NCc1c(Cl)cccc1O[C@@H]1C[C@@]2(C(C)C)CC[C@]1(C)O2 4110240 XLRVJAYDQBPAOZ-HLAWJBBLSA-N 408.995 4.605 30 40 HJEB C=CCN(CC=C)C(=O)[C@@H]1CS[C@@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C 9849949 HZLYZKBFVRVQSU-HKUYNNGSSA-N 422.978 4.892 30 40 HJEB COc1ccc(/C=N/Nc2ncnc3scc(-c4ccccc4)c23)c(OC)c1OC 13810717 FSINQLXVGSGZAX-OPEKNORGSA-N 420.494 4.830 30 40 HJEB O=C(O/N=C1\C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccccc1 16476863 VSAOJNMRDQRQEB-PNHLSOANSA-N 406.441 4.948 30 40 HJEB CCCCCCCCCCCCNC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 70672664 GKEOXXIQICWNGW-RTWAWAEBSA-N 401.595 4.898 30 40 HJEB biogenic O=C1CSC(=S)N1/N=C\c1cn(Cc2c(F)cccc2Cl)c2ccccc12 409329950 JAZFDXCACYJXMX-UYOCIXKTSA-N 417.918 4.676 30 40 HJEB N#CC1(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)CCCCC1 5361521 IAZPJZRHRCKVOP-UHFFFAOYSA-N 418.566 4.714 30 40 HJEB Cc1cccc(/N=C2/NC(=O)/C(=C\c3cccn3-c3cccc(C(=O)O)c3)S2)c1C 6276279 JDMYZYNIOWMSGW-DEDYPNTBSA-N 417.490 4.684 30 40 HJEB Cc1ccc(/N=C2/NC(=O)[C@@H](CC(=O)Nc3cc(Cl)ccc3C)S2)cc1Cl 8385338 ZXAXBJKKNRNWCI-MRXNPFEDSA-N 422.337 4.858 30 40 HJEB CCc1cc(SCC(=O)N2[C@@H](C)CCC[C@H]2C)n2c(nc3ccccc32)c1C#N 13107008 MUIZPTCSSDRMMR-IYBDPMFKSA-N 406.555 4.803 30 40 HJEB CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N/Nc1ccc(Oc2ccccc2)cc1 101380921 BMFRIZWOGNNMEF-DARPEHSRSA-N 415.409 4.578 30 40 HJEB Cc1ccc(C)c(NC(=O)C[C@@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)c1 101649790 QAUVIGXHDVUHQA-OLRQPGBRSA-N 419.909 4.686 30 40 HJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cccnc4)c3C)S2)cc1C 408784350 RVLWVHVYBNVARY-MTJSOVHGSA-N 402.523 4.998 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)ccc1OCC 408843695 RSOHWOITILJSTA-FQEVSTJZSA-N 423.896 4.870 30 40 HJEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3cccc(Cl)c3)cc2)cc1 408868466 OXPLQDITJCONEE-OEAKJJBVSA-N 414.914 4.540 30 40 HJEB C#CCOc1c(CC=C)cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1OC 408902250 MMOIIPJCXXUOBB-HMMYKYKNSA-N 421.543 4.842 30 40 HJEB CCc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccccc2)cc1 4170201 NGMHZEADLUSAHL-QFIPXVFZSA-N 401.462 4.929 30 40 HJEB C=CCn1c(SCC(=O)c2cc(C)n(C3CC3)c2C)nnc1-c1ccccc1OC 5131487 MYHXDDCIYVGPBQ-UHFFFAOYSA-N 422.554 4.868 30 40 HJEB COc1ccccc1COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O 9577005 NIGYFPUSTRMWAB-KSEXSDGBSA-N 402.402 4.619 30 40 HJEB CCOc1cc(C#N)cc(Br)c1OC(=O)Cc1c(F)cccc1Cl 9595325 WIJRZJXTBIJFAN-UHFFFAOYSA-N 412.642 4.660 30 40 HJEB COc1cc(C(=O)Oc2ccc(/C=C\C(=O)c3ccccc3)cc2)cc(OC)c1OC 13406570 NFHOLRLDJCPSSR-KAMYIIQDSA-N 418.445 4.828 30 40 HJEB COCc1cc(C)nc(N/N=C\c2cn(Cc3ccccc3)c3ccccc23)c1C#N 15018764 QZXQRZDLPFTLEP-VYYCAZPPSA-N 409.493 4.857 30 40 HJEB COc1ccc(OC)c(C(F)(F)/C(O)=N/c2nc(-c3ccccc3Cl)n[nH]2)c1 79013241 YPKMESYZWCAFQI-UHFFFAOYSA-N 408.792 4.522 30 40 HJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccn2)cc1 104175324 RLTDMMQSSXFOHH-NHFXJNLRSA-N 404.853 4.670 30 40 HJEB COc1ccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccccc4)NC3=O)c2C)cc1 113833039 KXIVXNPEYYNDHE-KGENOOAVSA-N 403.507 4.994 30 40 HJEB C=CCOc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)cc1 222735111 MUUUSZJFHULQIP-JWGURIENSA-N 402.450 4.562 30 40 HJEB CCOc1ccccc1/N=C\c1cc(C)n(-c2cc(C(=O)O)cc(C(=O)O)c2)c1C 408849795 ZCIYAYWPXFDCTD-CFRMEGHHSA-N 406.438 4.640 30 40 HJEB C[C@H]1CCc2c(sc(NC(=O)COc3ccccc3Br)c2C#N)C1 947404 JDUSISOVWJWKCN-NSHDSACASA-N 405.317 4.525 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nn1[C@H]2c1cccnc1 4747159 UHHOOTIRQWPVMK-FQEVSTJZSA-N 417.538 4.624 30 40 HJEB Cc1ccc(NC(=S)NCCCNc2nc3c(C)cccc3cc2C#N)c(C)c1 35292306 CPZGYTSUFBDQOM-UHFFFAOYSA-N 403.555 4.820 30 40 HJEB C=CCc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)cc(OC)c1O 113835269 GUDZBWPKPANAQO-GZTJUZNOSA-N 400.887 4.674 30 40 HJEB Cc1cc(C)cc(NC(=O)COc2cccc(C=C3C(=O)c4ccccc4C3=O)c2)c1 408575901 OLMKNDUDQVRGRN-UHFFFAOYSA-N 411.457 4.784 30 40 HJEB CCOc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c(Cl)cc1OC 408961585 NMXZWZDXTGDWLP-RQZCQDPDSA-N 406.866 4.778 30 40 HJEB COc1ccc(/C=C(/C(=O)c2ccc(Br)cc2)C(=O)C(F)(F)F)cc1 409358172 KQCJPUZYWHTTPE-GDNBJRDFSA-N 413.189 4.855 30 40 HJEB O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccccc4)nc3c2)c(O)c([N+](=O)[O-])c1 3162516 FRZMVOBTSGBISU-SRZZPIQSSA-N 404.338 4.767 30 40 HJEB COc1ccc([C@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)c(OC)c1 4944935 MMXPTLJPDDSVEC-GOSISDBHSA-N 411.885 4.885 30 40 HJEB Cc1ccc(C[C@H]2S/C(=N/N=C/c3ccccc3)N(Cc3ccco3)C2=O)cc1 5410140 WUKWGICQGWMTSL-ARGSHCIWSA-N 403.507 4.665 30 40 HJEB CNc1nc(N/N=C/c2ccccc2Cl)nc(Nc2cccc(C(F)(F)F)c2)n1 6136084 HUBCUUCNDUZBBJ-YSURURNPSA-N 421.814 4.775 30 40 HJEB Cc1ccc(-c2nc(C)c(C(=O)N[C@@H](C#N)c3cccc(Br)c3)s2)o1 95393520 RKKIONBMAUPVMR-AWEZNQCLSA-N 416.300 4.777 30 40 HJEB Cc1ccc(Cl)cc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c1C 408591487 UJFDVGSZWOKUBS-KKLARTMYSA-N 421.928 4.587 30 40 HJEB CCN1C(=O)/C(=C\c2cc3c(cc2Cl)OCO3)S/C1=N/c1ccc(F)cc1 409236081 RPWQONCRQLLYIF-PHUJKVEYSA-N 404.850 4.832 30 40 HJEB CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1 4648971 DKWCCLVQFXCVGR-QHCPKHFHSA-N 415.537 4.941 30 40 HJEB O=C(/C=C/c1cccnc1)c1ccc(NC(=O)c2cccc(Br)c2)cc1 4797678 VVDLSMYLMOEYEG-IZZDOVSWSA-N 407.267 4.993 30 40 HJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C(C)(C)C)cc1 6781550 WSBNWGHRWGIITI-OAQYLSRUSA-N 407.510 4.599 30 40 HJEB Cc1c(C#N)c(NC(=O)CN(C)[C@H](C)c2ccccc2)n(Cc2ccccc2)c1C 15030545 DWTCZOJUCSLZEU-HXUWFJFHSA-N 400.526 4.656 30 40 HJEB CCOc1ccc(C(=O)C2=CN(c3ccc(F)cc3)c3ccccc3S2(=O)=O)cc1 32984313 ZRDCUFFMPODFGH-UHFFFAOYSA-N 423.465 4.874 30 40 HJEB COc1ccc(C#N)cc1NC(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c12 58230952 BWLPHEISPVPZOM-UHFFFAOYSA-N 402.410 4.541 30 40 HJEB C[C@@]1(c2ccc(Cl)s2)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O 58323080 ODUMWJASJIMQLD-QFIPXVFZSA-N 421.909 4.907 30 40 HJEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)ccc3O)S2)c(C)c1 59459400 SASSPLRJIKZDBB-SXGWCWSVSA-N 403.301 4.663 30 40 HJEB O/N=C\c1ccc(OCc2cccc3ccccc23)c(I)c1 226324901 LVUYUHYLBBHONE-JAIQZWGSSA-N 403.219 4.832 30 40 HJEB COc1ccc(OC)c(/C=C2/SC(=Nc3cc(Cl)ccc3Cl)NC2=O)c1 408749231 LVIHUOVRSRJCPQ-LZYBPNLTSA-N 409.294 4.902 30 40 HJEB CCCCc1ccc(CN2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)s1 585293779 MAICRQUIXFYVNR-JOCHJYFZSA-N 418.570 5.228 30 40 HJEB CC(=O)N1CCc2c(sc(NC(=O)c3ccc(Oc4ccccc4)cc3)c2C#N)C1 4275219 USZWQUYJXZTQRW-UHFFFAOYSA-N 417.490 4.569 30 40 HJEB N#Cc1cccc(NC(=O)c2ccc(NCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)c1 5638159 CLZGESQNSARTGO-UHFFFAOYSA-N 406.829 4.984 30 40 HJEB CCOc1ccc(/C=N/N2C(=O)/C(=C\c3ccc(OCC)cc3)SC2=S)cc1 6439588 LTTHJIGQTMXLPX-QTLAEQSKSA-N 412.536 4.719 30 40 HJEB O=C(NCc1ccccc1)/C(=C\C(=O)c1ccc(Cl)cc1)NCc1ccccc1 6694656 XJLPFEQOAIZLDW-PXLXIMEGSA-N 404.897 4.513 30 40 HJEB O=C(/C=C1\NCCc2cc3c(cc21)OCO3)CCCOc1ccc(Cl)cc1Cl 9128791 SBLUQEIYXMSIFM-ZDLGFXPLSA-N 420.292 4.637 30 40 HJEB CCOC(=O)Cn1c(C)c(/C=N/NCc2c(Cl)cccc2Cl)c2ccccc21 9196098 QMLARLYAQNMCHA-BHGWPJFGSA-N 418.324 4.943 30 40 HJEB C=CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2cccc(Cl)c2)c2cc(C)ccc21 32100751 WGYNFLOVLNHYNK-HSZRJFAPSA-N 418.884 4.645 30 40 HJEB C=CCN1c2ccc(C(=O)Nc3c(C)cccc3C)cc2-c2ccccc2S1(=O)=O 33271885 LPCXUULUGYRSEZ-UHFFFAOYSA-N 418.518 4.917 30 40 HJEB COc1ccc(-c2nc(NCc3c(OC)ccc4ccccc34)nc(O)c2C#N)cc1 40130061 QXFLLVXLVJMGFY-UHFFFAOYSA-N 412.449 4.503 30 40 HJEB O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1 102801497 WEPMCFQEMARPTC-MRJHHRETSA-N 403.865 4.962 30 40 HJEB O=S(=O)(NCc1ccc(/C=N/c2cc(Cl)cc(Cl)c2)o1)c1ccccc1 408776761 YRMDTLJNEYJEQO-SRZZPIQSSA-N 409.294 4.816 30 40 HJEB Cc1cc(/C=N/c2cccnc2)c(C)n1-c1ccc(I)cc1 408781771 FQIATQHXHOGPJN-SRZZPIQSSA-N 401.251 4.844 30 40 HJEB COC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(Cl)c(C(=O)O)c3)c2C)cc1 408938304 HOKAPTMQYCQEDI-WYMPLXKRSA-N 410.857 4.983 30 40 HJEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c1 409342620 FVNYARMTQBKSDK-XDHOZWIPSA-N 413.882 4.824 30 40 HJEB Cc1ccc(C)c(NC(=O)C[C@@H]2S/C(=N/c3cc(Cl)ccc3C)N(C)C2=O)c1 4691180 MBVROWXVDDYBQC-QAYQYMSWSA-N 415.946 4.855 30 40 HJEB O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@H]1c1ccc(O)cc1)c1ccccc1 4813445 ICRYQOWVBKCLMQ-FQEVSTJZSA-N 405.837 4.829 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)no1 6160817 FSCWRMDCZOYEJL-OAQYLSRUSA-N 402.450 4.889 30 40 HJEB Cc1ccc([C@@H](NC(=O)CCc2c(C)nn(CCC#N)c2C)c2ccccc2)cc1C 13014294 YNNZSTGXRACFMV-SANMLTNESA-N 414.553 4.869 30 40 HJEB COc1cccc([C@@H]2C3=C(Nc4nn(-c5ccccc5)c(O)c42)c2ccccc2C3=O)c1 13151567 PAYCZHYEXOUVBV-HXUWFJFHSA-N 421.456 4.752 30 40 HJEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(C)c1 14126791 NXOPWNSKMQBENX-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB CN(Cc1ccccc1)Cc1c(O)ccc2c1O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O 20533359 DYTFLIAWMGWJQD-XKZIYDEJSA-N 416.433 4.549 30 40 HJEB O=C1NC2=C(C(=O)c3ccccc32)[C@H](c2cn(-c3ccccc3)nc2-c2cccs2)N1 28465836 LEEZQMJJWGMSRB-QFIPXVFZSA-N 424.485 4.562 30 40 HJEB CCCCN1C(=O)/C(=C\c2cccc(OCC(=O)O)c2)S/C1=N\c1ccc(C)cc1 408915350 XSRJFMMUUULHIK-ZSICUCBDSA-N 424.522 4.863 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(O)c(OCC)c3)S2)cc1 408955541 XOJYXAPHRQQUHF-GZTJUZNOSA-N 418.902 4.735 30 40 HJEB C=CCN1C(=O)[C@@]2(Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)c2ccccc21 717644 CGXZHMKRXOXDIV-XMMPIXPASA-N 415.880 4.798 30 40 HJEB CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C1=O 2263204 NQDZYPDSFMAGPI-DJJQPEHWSA-N 413.518 4.859 30 40 HJEB C=C(C)Cn1c([C@H]2CC(=O)N(c3ccccc3Br)C2)nc2ccccc21 4033472 KUUYKOPSBDMDDU-HNNXBMFYSA-N 410.315 4.895 30 40 HJEB C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cc2ccccc2o1 4816122 FRTYNWMWGLQTFQ-UHFFFAOYSA-N 416.506 4.559 30 40 HJEB C=CCN(C(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1OCC 4966810 QCLLZVXCONWMRK-OAQYLSRUSA-N 412.555 4.575 30 40 HJEB N#Cc1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc2c1CCCCC2 5657707 DLPMFBGBOVYAHU-UHFFFAOYSA-N 410.499 4.649 30 40 HJEB C=CCn1c(S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccncc1 6908030 BQUJQFHSXAOCFN-HNNXBMFYSA-N 403.511 4.679 30 40 HJEB CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2C)S/C1=N\c1ccccc1F 8385135 GOFYGJOPHKDCMO-DJUDNFEDSA-N 419.909 4.768 30 40 HJEB COc1ccc(/C=C2\S/C(=N\c3ccc(O)cc3)N(c3ccc(O)cc3)C2=O)cc1 16806754 JQLBWUANRLTBEW-PZUCIDFCSA-N 418.474 4.915 30 40 HJEB N#Cc1c(NC(=O)CCc2ccccc2)sc2c1CCN(Cc1ccccc1)C2 23153763 JRNAIUJGKCREEB-UHFFFAOYSA-N 401.535 4.749 30 40 HJEB Cc1ccc([C@@H](NCC(=O)Nc2sc3c(c2C#N)CCC3)c2cccs2)cc1 57270843 CTQWWYLNUODXIT-OAQYLSRUSA-N 407.564 4.796 30 40 HJEB Cc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1c(C(F)(F)F)nn(C)c1Cl 96006580 XNBCUGRUTUCURY-MDZDMXLPSA-N 408.811 4.791 30 40 HJEB COc1ccc(/N=C2\NC(=O)/C(=C/c3cc(F)c(N4CCCC4)cc3C)S2)cc1 107798445 UOJIHKKVMAYRCB-MOSHPQCFSA-N 411.502 4.635 30 40 HJEB COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc1Br 408910161 WOVFHOQVRCTDSA-SMSCYPBYSA-N 417.328 5.000 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccc(OC)cc1 2449507 KTQGCVHRQHBLOZ-UHFFFAOYSA-N 414.918 4.524 30 40 HJEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccn2)cc1 5408553 SQDJQMRTIMEQMX-JOCHJYFZSA-N 414.461 4.572 30 40 HJEB Cc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 6309379 WTHFBIMHZDSRLR-RBZOQEBVSA-N 410.473 4.568 30 40 HJEB CSc1nc(NCCOC(=O)c2cccc(C)c2)c(C#N)c(-c2ccc(C)cc2)n1 7995328 PZVRPADFPNWOSE-UHFFFAOYSA-N 418.522 4.623 30 40 HJEB CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1 8895201 SIZGTNZGZGCCBK-LJQANCHMSA-N 424.478 4.616 30 40 HJEB C=CCOc1ccc(/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1OC 16292299 HPVQCECCZZPLQW-MOSHPQCFSA-N 411.548 4.970 30 40 HJEB O=C1Nc2ccc(Br)cc2/C1=N/N=C/c1ccc(Cc2ccccc2)cc1 16480971 JJNTXQHKZLZYCZ-ZVHZXABRSA-N 418.294 4.815 30 40 HJEB O=C1C[C@@H](c2cccc(Cl)c2)CC2=C1[C@@H](c1cc(F)cc(F)c1)n1ncnc1N2 18222955 CZAZHYXBAVNIHG-FKIZINRSSA-N 412.827 4.625 30 40 HJEB CC(C)Cc1nc(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1 26779550 DSQIYOQDZIRYOB-UHFFFAOYSA-N 400.526 4.656 30 40 HJEB C=CCOC(=O)c1sc2nc(-c3ccccc3)c(NC(=O)c3ccco3)n2c1C 27025884 BGCMWGJRLTZGAH-UHFFFAOYSA-N 407.451 4.559 30 40 HJEB Cc1cc(Cl)ccc1/N=C1/S[C@@H](CC(=O)Nc2cccc(C)c2C)C(=O)N1C 101649898 MLHUWQHYZGKTKU-QAYQYMSWSA-N 415.946 4.855 30 40 HJEB C[C@H]1S[C@@]2(c3ccccc3)S[C@H]1[C@H](c1ccccc1)C(C#N)(C#N)C2(C#N)C#N 102038594 MCFUULIWVCQKSO-WOSKWAQLSA-N 412.543 4.941 30 40 HJEB CCSC1(SCC)N=C(N)[C@]2(C#N)[C@@H](c3ccc(Cl)cc3Cl)[C@]12C#N 103021036 OVSGKQRQAHUQGO-KBMXLJTQSA-N 411.383 4.641 30 40 HJEB C=CCOc1ccc(/C=C2\SC(=Nc3ccccc3Cl)NC2=O)cc1OC 408724373 DKAXLBJRDHMMCO-PDGQHHTCSA-N 400.887 4.805 30 40 HJEB C#CCOc1ccc2ccccc2c1/C=C1\SC(=Nc2ccc(F)cc2)NC1=O 408818377 NZGPRCGFFUJVGZ-STZFKDTASA-N 402.450 4.883 30 40 HJEB O=[N+]([O-])c1ccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2)cc1 408931265 JGZWBKYKLIKITE-KOEQRZSOSA-N 417.465 4.761 30 40 HJEB O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 409088655 GEXPOAWPJKAEPW-STZFKDTASA-N 400.390 4.518 30 40 HJEB Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1 409215755 APNRXSFCOVGPFS-UHFFFAOYSA-N 421.537 4.765 30 40 HJEB CC[C@@H](C)Oc1c(Cl)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC 409370087 KTMLLCCJXHEATK-JZOCJUILSA-N 422.825 4.788 30 40 HJEB CC1=C(C(=O)N2CCCCC2)[C@@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 3099863 HSKBOZZSLFIFLS-OAQYLSRUSA-N 412.961 4.957 30 40 HJEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cccc(F)c2)C3=O)cc1 5180226 JWXRLYBAVDZTGU-UUYOSTAYSA-N 404.393 4.808 30 40 HJEB CCOC(=O)c1c(C)[nH]c(C)c1C1=NN/C(=N\c2cccc(C(F)(F)F)c2)SC1 13095274 YCNHVISLVUUSKI-UHFFFAOYSA-N 424.448 4.555 30 40 HJEB C=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S 15011413 PURNKNPSISNLQD-OQLLNIDSSA-N 406.872 4.895 30 40 HJEB N#Cc1cccc(NC(=O)CSc2nccn3nc(-c4ccc(Cl)cc4)cc23)c1 17155218 HGEPPCNXZWUZQU-UHFFFAOYSA-N 419.897 4.652 30 40 HJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC(C)C)cc1 101329515 CBPSBXKFIYDUBV-XFEVJDRUSA-N 420.509 4.705 30 40 HJEB N#Cc1ccc(Nc2nc([C@@H]3CCCCN3Cc3cccc4[nH]ccc34)cs2)cn1 585294318 PLFQVIOPWZREFM-QFIPXVFZSA-N 414.538 5.362 30 40 HJEB COc1ccc(/C=C2/S/C(=N/c3ccc(Cl)cc3Cl)NC2=O)c(OC)c1 1856947 STNHJJKPNURJEW-FRKPEAEDSA-N 409.294 4.902 30 40 HJEB C=CCN1C[C@@H](c2nc3ccccc3n2Cc2c(Cl)cccc2Cl)CC1=O 4385985 NQUNNJRUDYFONF-AWEZNQCLSA-N 400.309 4.893 30 40 HJEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(N(C)C)cc2)C1=O 4688341 OBZDKNLRDIXVPN-RGEXLXHISA-N 408.523 4.605 30 40 HJEB CN(C(=O)COC(=O)c1ccccc1/N=N/c1ccc(O)cc1)C1(C#N)CCCCC1 5039598 LRQOVPHXQKPBOJ-OCEACIFDSA-N 420.469 4.649 30 40 HJEB COc1ccc(/C=N/Nc2nc(-c3ccccc3)c(NC(=O)C(C)C)s2)c(OC)c1 16753129 GSDDSSNYUJHNBA-YDZHTSKRSA-N 424.526 4.868 30 40 HJEB CCOc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccccc4)c(N)c23)cc1 20057935 KYNFEZIJSVZHOA-UHFFFAOYSA-N 414.490 4.629 30 40 HJEB N#Cc1cccc(COc2cccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])c2)c1 32292017 UMDIKQMCBCPYLM-UHFFFAOYSA-N 407.813 4.951 30 40 HJEB Cc1cc(C(F)(F)F)c(C#N)c(S[C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)n1 36774894 SLENWQZMTLQPOQ-FZKQIMNGSA-N 419.472 4.955 30 40 HJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2cccs2)sc1C 102863737 PRVAVAIYAVQIJV-MRPLLJTBSA-N 402.522 4.509 30 40 HJEB COc1cc(/C=N\c2ccc(C)c([N+](=O)[O-])c2)ccc1OCc1cccc(C(=O)O)c1 408850924 GJRNKZGXGNTFTC-CFRMEGHHSA-N 420.421 4.940 30 40 HJEB CCCOc1ccc(Br)cc1/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408946211 YNUYLKXDKNTQJS-ZDLGFXPLSA-N 423.223 4.500 30 40 HJEB CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(O)c(OC)c1 6149630 RNZCVRXFHPCWIC-QFIPXVFZSA-N 423.509 4.868 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 8740522 HGVPMZLIOQWIRY-FQEVSTJZSA-N 420.465 4.965 30 40 HJEB CCCOc1c(Br)cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1OC 13137537 VMGZKXNBQGDUKM-GQCTYLIASA-N 419.271 4.871 30 40 HJEB C=CCn1c(SCc2nnc(-c3ccc(OC)cc3)o2)nnc1C1CCCCC1 14171785 MZIVJNPPOLOARF-UHFFFAOYSA-N 411.531 4.863 30 40 HJEB COc1cccc([C@@H](Nc2cc(C)c(C#N)c3nc4ccccc4n23)c2nccn2C)c1 25251930 KSYHSGNCPUSMSK-HSZRJFAPSA-N 422.492 4.611 30 40 HJEB CC/N=C1\S/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)N1CC 27531967 PZHZCMVYXSFQPS-XXUJCTABSA-N 405.863 4.820 30 40 HJEB CCOc1ccc2nc(NCCNC(=S)Nc3cccc(C)c3C)c(C#N)cc2c1 35311783 IUJILVKECYUWML-UHFFFAOYSA-N 419.554 4.521 30 40 HJEB C[C@@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCCC#N 102815971 RYDKGMKMAJPXRL-YLFCFFPRSA-N 400.523 4.999 30 40 HJEB CCCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1 409061706 GIQSJLYGQMJMJO-NMSSZPRHSA-N 410.495 4.798 30 40 HJEB CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCC(=O)O 409211613 NEUIWALIRWKSCL-UFFVCSGVSA-N 406.276 4.679 30 40 HJEB CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2OC)C[C@@H]1c1ccc(F)c(Cl)c1 1554503303 XYULVAXKSJSLBJ-IIBYNOLFSA-N 402.849 4.807 30 40 HJEB Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1sc(C(=O)OC(C)C)c(C)c1C#N 2740142 SKXPRJQUIFOEKT-CYBMUJFWSA-N 420.918 4.861 30 40 HJEB C=CCN1C[C@H](c2nc3ccccc3n2CCCCOc2cccc(C)c2)CC1=O 4910590 MGCBAVGHOKDZGR-HXUWFJFHSA-N 403.526 4.706 30 40 HJEB Cc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1Cl 5524522 ZABGJWMVDAAMRY-UHFFFAOYSA-N 416.864 4.781 30 40 HJEB CCN1C(=O)/C(=N/c2cccc(Br)c2)c2cc(Br)ccc21 6496965 XZDRXGHANNNPTG-XDJHFCHBSA-N 408.093 4.699 30 40 HJEB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)c1ccc(N2CCOCC2)c(F)c1 12523541 PSJXBDBLTJZRMY-CSKARUKUSA-N 423.463 4.500 30 40 HJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(C)cc3)C(C)=C2C(=O)OCC)cc1 59516198 JHXBUYBBAALJQK-JWGURIENSA-N 403.478 4.827 30 40 HJEB CN(C)/C=N/C(=O)[C@H](c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl 100256153 MJJRVVZTAMLJLH-UUCQMEITSA-N 404.219 4.656 30 40 HJEB O=C1C(=O)N(CCc2c[nH]c3ccccc23)[C@H](c2ccccc2)/C1=C(\O)c1ccccc1 102701909 WOEAPSIMAIDXJA-SBXHHDGASA-N 422.484 4.832 30 40 HJEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2cccc3ccccc23)cc1 409355991 DMTBWBJNLNKRQZ-UHFFFAOYSA-N 421.456 4.717 30 40 HJEB COC(=O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2OC)c1C#N 649299 CJVWRIRBQZMVFU-UHFFFAOYSA-N 404.491 4.869 30 40 HJEB O=C(C1=NN(c2ccccc2)C(=C2C(=O)c3ccccc3C2=O)S1)c1ccccc1 4670949 RZGUYELKFSIMKY-UHFFFAOYSA-N 410.454 4.727 30 40 HJEB CC(C)(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O 5186089 SUYBRQUTYMOHOM-ZDLGFXPLSA-N 404.821 4.816 30 40 HJEB CC(C)(C)C1CCC(=NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)CC1 6298133 FZFRFBZDQJDTLY-UHFFFAOYSA-N 413.614 4.856 30 40 HJEB C[C@@H](OC(=O)c1ccccc1/N=N/c1ccc(O)cc1)C(=O)NC1(C#N)CCCCC1 7780682 YPGVPGLHYKKTEO-ZGKJFVQXSA-N 420.469 4.696 30 40 HJEB Cc1ccc(-n2nc3ccc(NC(=O)c4ccc(C#N)cc4F)cc3n2)cc1Cl 16346957 HSSUIFCAVHDYGP-UHFFFAOYSA-N 405.820 4.645 30 40 HJEB COc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccccc4)c3C)S2)cc1 83261807 JGVXYLMDYFSVDS-STZFKDTASA-N 403.507 4.994 30 40 HJEB CC[C@@H](C)Nc1nc2c(C)cccn2c(=O)c1/C=N/c1ccc([N+](=O)[O-])cc1Cl 100812384 SINLXBZPDXZSAR-XIJPWPHISA-N 413.865 4.526 30 40 HJEB C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC=C)C2=O)cc1OCC 409103088 AIZMMBPZHZQVAA-MHWRWJLKSA-N 424.316 4.635 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Br)cs1 409406376 QHKUIOJLTGBTDI-UHFFFAOYSA-N 410.296 4.770 30 40 HJEB CN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\Cc1ccccc1 4107845 HYXHJLGCHQFGLU-HSHHTGOPSA-N 401.944 4.812 30 40 HJEB COc1ccc(/C=N/Nc2ccccc2C(=O)O)cc1COc1ccc(F)cc1F 4785469 LOYQMJMHKXVDLF-BRJLIKDPSA-N 412.392 4.697 30 40 HJEB N#CC1(C#N)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1cccc(Br)c1 4936408 OIGSKLFCKPTLQH-WASYBLRVSA-N 409.327 4.982 30 40 HJEB COc1ccc(/C=C2\S/C(=N\c3ccc(Cl)c(Cl)c3)NC2=O)cc1OC 5376488 QNFRPZPQQUZREU-PXNMLYILSA-N 409.294 4.902 30 40 HJEB C=CCN(c1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1cc(Cl)ccc1Cl 224939980 KVCIKYQNNZVBSX-UHFFFAOYSA-N 401.271 4.591 30 40 HJEB O=C(Cn1cc(/C=N/c2ccc(Cl)c(Cl)c2)c2ccccc21)N1CCOCC1 408853482 UKXVHSYVJHVJNH-WYMPLXKRSA-N 416.308 4.558 30 40 HJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](CC(C)C)CC(=O)O4)C2=O)c(OC)c1 524730820 YMVYRZZIGARMQJ-ANQVYJHKSA-N 408.450 4.759 30 40 HJEB biogenic Cc1ccc(-n2c(C)cc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)c2C)cc1 2680308 XZHWQDPFLLCFQU-LGJNPRDNSA-N 416.550 4.935 30 40 HJEB Cc1cc(SCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)n2c(nc3ccccc32)c1C#N 102281305 XDCVMRZSDQLXQB-OWSLCNJRSA-N 418.566 4.701 30 40 HJEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cccc(OC(C)C)c3)C(=O)N2C)cc1 1011484 GTAVXAXVQKGMKE-QIEPSYMVSA-N 424.522 4.884 30 40 HJEB CCc1ccc(/N=C2/S/C(=C/c3ccc(OC)c([N+](=O)[O-])c3)C(=O)N2CC)cc1 4680075 JMZQJRLRNMFZEF-HNPUNDFXSA-N 411.483 4.790 30 40 HJEB CC(=O)/C(=C/Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 5290977 ISEJVMYUSNOGGC-SXGWCWSVSA-N 404.702 4.963 30 40 HJEB Cc1cccc(C)c1NC(=O)C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2 13758872 RTSXCCMBGLXKKM-UHFFFAOYSA-O 415.344 4.951 30 40 HJEB COc1ccc([C@H]2Nc3ccccc3C(=O)N2O)cc1COc1cccc(C)c1C 13881949 AVVSHOFVHLJQMT-QHCPKHFHSA-N 404.466 4.847 30 40 HJEB O=C1/C(=N\c2ccc(F)c(Cl)c2)c2ccccc2N1CN1CCc2ccccc2C1 16524781 ILIVBLWDFPJHIW-VYIQYICTSA-N 419.887 4.962 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1cccc(OCc2ccccc2)c1 18190416 JEBYQYVIPFZFGE-JOCHJYFZSA-N 400.482 4.515 30 40 HJEB CCc1ccccc1NC(=O)NCCCNc1nc2cc(C)cc(C)c2cc1C#N 19523042 PWPQMNHIBSXXOZ-UHFFFAOYSA-N 401.514 4.909 30 40 HJEB C=CCn1c(SCc2nccn2Cc2ccccc2)nc2cc(Cl)ccc2c1=O 32778921 WHPGNIBQDYVDNO-UHFFFAOYSA-N 422.941 4.773 30 40 HJEB C=CCN1c2ccc(C(=O)Nc3cc(C)cc(C)c3)cc2-c2ccccc2S1(=O)=O 33271886 SSFNMYBPKAPXDY-UHFFFAOYSA-N 418.518 4.917 30 40 HJEB C[C@H]1S[C@@]2(c3ccccc3)S[C@H]1[C@@H](c1ccccc1)C(C#N)(C#N)C2(C#N)C#N 104056275 MCFUULIWVCQKSO-NNHNJENNSA-N 412.543 4.941 30 40 HJEB Cc1ccc(/N=C2\S/C(=C/c3cc(Br)ccc3O)C(=O)N2C)cc1 408911865 OTVAVSVSXZUXEW-FBPBHIITSA-N 403.301 4.697 30 40 HJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccn2)cc1C(C)C 409301579 AYUIHXCKSPUWIZ-UHFFFAOYSA-N 412.493 4.781 30 40 HJEB Cc1ccc(Nc2nc3nonc3nc2N/N=C/c2ccc(Cl)cc2Cl)cc1 6245472 DVOJNBWANZOXTN-ZVBGSRNCSA-N 414.256 4.818 30 40 HJEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(O)c(-c3nc4ccccc4o3)c2)c1O 6600353 FAGBDQRQXNZOAZ-FSJBWODESA-N 419.393 4.964 30 40 HJEB Cc1ccccc1NC(=O)C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2 17207079 UZNHQDRDZWOASD-UHFFFAOYSA-O 401.317 4.643 30 40 HJEB O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccc(C(F)(F)F)cc1)n1ncnc1N2 18200327 PZBNMQIIRYNZPM-XIKOKIGWSA-N 416.428 4.774 30 40 HJEB C/C(=N\N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1 19626202 IARRJWBPIULUPZ-LHLOQNFPSA-N 414.509 4.726 30 40 HJEB CN(Cc1cccc(C#N)c1)C(=O)COc1ccc2ccccc2c1Br 29975265 RMSWMHSKLNGHGP-UHFFFAOYSA-N 409.283 4.511 30 40 HJEB N#Cc1cccc(NC(=O)CSc2nc3ccccc3n2Cc2ccc(F)cc2)c1 41076867 PQMAPAVHHXPMIT-UHFFFAOYSA-N 416.481 4.826 30 40 HJEB Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)n1 102644333 VSNSYRJWWUHPOF-NHFXJNLRSA-N 404.853 4.670 30 40 HJEB CCCCCCCCOc1ccc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OC 408538662 BGFAVIFSVQHZCK-XMHGGMMESA-N 404.532 4.541 30 40 HJEB CCOCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)SC1=Nc1ccccc1 408959993 HVRZDWGWAKXDPU-FWSLEZFUSA-N 421.566 4.927 30 40 HJEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N\c3cccc(C(=O)OC)c3)c2C)c1 408967431 QPFSCUJXGOOPHS-MYYYXRDXSA-N 404.466 4.808 30 40 HJEB COc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3ccc(C)c(C)c3)S2)cc1 408967906 XZSHXENEQHWOGA-KGENOOAVSA-N 403.507 4.994 30 40 HJEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3)c(Cl)c2)cc1 657342 GINZNZHIHFZYAP-OEAKJJBVSA-N 414.914 4.540 30 40 HJEB Cc1ccc(C[C@H](C#N)Sc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1 7427832 CDWUIGCWYLSJRG-JOCHJYFZSA-N 411.534 4.924 30 40 HJEB O=C1CCCC2=C1[C@@H](c1ccco1)c1c(ncn3nc(-c4ccccc4Cl)nc13)O2 9348870 NLYYHFKUCHMXIL-GOSISDBHSA-N 418.840 4.569 30 40 HJEB O=C1/C(=C/c2ccccc2)Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc21 9419369 ZORAZNGMXYGBMG-NDENLUEZSA-N 412.850 4.724 30 40 HJEB CCN1C=C(c2csc(N/N=C/c3ccco3)n2)[C@@H](c2ccc(C)cc2)NC1=O 12322975 NUQPUVDHKXVEAE-AZHVYHFMSA-N 407.499 4.618 30 40 HJEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)/C=C/c2c(F)cccc2Cl)c1 12937398 KULFLJYHFUYBNK-BQYQJAHWSA-N 414.864 4.599 30 40 HJEB CCOC(=O)C1=C(C)N/C(=C\c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)C1=O 16682321 DWNJICBCAJOGOD-NVMNQCDNSA-N 419.308 4.751 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1sccc1C 20068946 SLPGLYKWEAYZFQ-VGOFRKELSA-N 407.535 4.981 30 40 HJEB O=S(=O)(N/N=C/c1ccc(OCc2ccc3ccccc3c2)cc1)c1ccccc1 20233511 KCXGZBKQKOKPSU-KOEQRZSOSA-N 416.502 4.731 30 40 HJEB N#CCc1ccc(NC(=O)CSc2nc3c(n2-c2ccccc2)CCCC3)cc1 23327293 UCDATBTXYVNHFC-UHFFFAOYSA-N 402.523 4.548 30 40 HJEB Cn1c(-c2ccccc2)c(NC(=O)c2ccccc2)s/c1=N\N=C/c1ccccc1 32623434 LHPISBSZATZXIM-CBYLDWDHSA-N 412.518 4.941 30 40 HJEB CCN(CC)c1oc(-c2ccc(COc3ccc(Br)cc3)o2)nc1C#N 33324481 BGMPPHMOLQZOQD-UHFFFAOYSA-N 416.275 4.994 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cc2cccc(OC)c2o1 33664685 CFASFXVOHZYHCW-UHFFFAOYSA-N 420.494 4.617 30 40 HJEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)c([N+](=O)[O-])c1 36033872 VBOLBRLFSQTIDV-UHFFFAOYSA-N 411.454 4.701 30 40 HJEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)o2)nc1 408748702 BSSYDHKFHWHUEU-ZBKNUEDVSA-N 422.184 4.911 30 40 HJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=C/C=C/c1ccco1 409317743 RQBLABGXMKJYHZ-HSQHVIAGSA-N 400.276 4.642 30 40 HJEB CCOc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 409401133 CHGFXNSZURKGKL-UHFFFAOYSA-N 413.477 4.743 30 40 HJEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(Nc3ccccc3)s2)c1 2644916 VPOZJEHWJUAHIH-UHFFFAOYSA-N 423.567 4.938 30 40 HJEB Cc1csc([C@H](C#N)C(=O)COC(=O)c2c3ccccc3cc3ccccc23)n1 6606013 PJHNKXXVQKKMBI-LJQANCHMSA-N 400.459 4.791 30 40 HJEB Cc1ccc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)cc1 9047442 SYBXYLAGODVNEV-QRVIBDJDSA-N 400.430 4.733 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O)c1ccccc1Br 9159082 MEFRTBRVXHBTNH-ZDLGFXPLSA-N 411.207 4.878 30 40 HJEB C[C@@H]1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@@]1(C(=O)O)c1ccccc1 9230650 ZCGOMHNNNFPNMX-MNULLNJDSA-N 420.528 4.894 30 40 HJEB biogenic,in-man COc1ccccc1CN/N=C/c1cc(C)n(-c2ccccc2C(=O)OC(C)C)c1C 20762638 HJDBQQDDWROMMU-JVWAILMASA-N 419.525 4.792 30 40 HJEB COc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)c(OCC(=O)Nc2cccc(C)c2)c1 409038728 AWASEMCCAJVYIS-ZVHZXABRSA-N 419.437 4.680 30 40 HJEB O=C(O)c1cccc(-n2cccc2/C=N\c2cccc(I)c2)c1 409101360 XXGOGMMPENYNDN-NDENLUEZSA-N 416.218 4.531 30 40 HJEB O=C1/C(=C\c2cccc(O)c2)C[C@@]2(C/C1=C\c1cccc(O)c1)C(=O)Nc1ccccc12 585145857 LAOCXHGIENDLCS-KSJQDTFZSA-N 423.468 4.818 30 40 HJEB CC1=C(c2ccc(NN=C3C(=O)CCCC3=O)cc2)C(=O)[C@H](c2ccccc2)[C@H]1C 1554503587 ORBQGSCVJJVFIN-NYHFZMIOSA-N 400.478 4.553 30 40 HJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1c(F)cccc1Cl 4189328 BQIHILLSARWNLG-VNNHTSALSA-N 414.864 4.710 30 40 HJEB Cc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)C(=O)N2C)cc1C 4682029 AUDLWHSBADAPKJ-QAYQYMSWSA-N 415.946 4.855 30 40 HJEB COc1ccccc1NC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@@]1(C)C(=O)c1ccccc1 4726400 TZUXSDADSLXAND-RZFJZAQRSA-N 410.473 4.830 30 40 HJEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 5376599 RJOGPVNNZOVCJI-WOJGMQOQSA-N 409.398 4.886 30 40 HJEB CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(O)c(OC)c1 6149618 RNZCVRXFHPCWIC-JOCHJYFZSA-N 423.509 4.868 30 40 HJEB CCOc1nc(SCC(=O)Nc2ccccc2)c(C#N)c(-c2ccccc2)c1C#N 8706697 OKWAGSINTIAUJU-UHFFFAOYSA-N 414.490 4.621 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nc2ccc(Cl)cc2c1=O 9584117 BTROGAUVPAWUFR-UHFFFAOYSA-N 420.321 4.620 30 40 HJEB C=CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nnc1-c1cc2ccccc2o1 15019328 JYHLPZISHSGVEE-RDJZCZTQSA-N 410.543 4.664 30 40 HJEB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)Cc1cn2ccccc2c1C#N 24952524 BAYOUJOQAGHRFM-UHFFFAOYSA-N 415.324 4.968 30 40 HJEB C=CCn1c(SCc2cccs2)nnc(Nc2ccc(OC)c(Cl)c2)c1=O 28538766 OVVQUYBESDYSGB-UHFFFAOYSA-N 420.947 4.584 30 40 HJEB C=CCN1c2ccc(C(=O)Nc3cccc(C)c3)cc2-c2ccccc2S1(=O)=O 33271881 QSBWDOTZWQOXMU-UHFFFAOYSA-N 404.491 4.609 30 40 HJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(C(C)C)cc1 102932486 UCURPSAFUOYXOG-MOBKVPTQSA-N 407.510 4.577 30 40 HJEB CCOc1cc(/C=N\CCCCCC/N=C\c2ccc(O)c(OCC)c2)ccc1O 104063697 CHPYMHLONHSONW-MFYXSQMNSA-N 412.530 4.994 30 40 HJEB CN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O 136819725 JIFTUNQATOBONI-UHFFFAOYSA-N 408.498 4.910 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C(C)C)c(OC)cc1C 408799241 YLXPURGGCMIMNB-QFIPXVFZSA-N 417.505 4.868 30 40 HJEB N#Cc1ccccc1Cn1cc(-c2c(C#N)c(N)nc3c2CCCC3)c2ccccc21 408979285 MDJBGUBCPSQNBY-UHFFFAOYSA-N 403.489 4.956 30 40 HJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)s1 409293505 KOADFLUMHIFQPT-UHFFFAOYSA-N 410.724 4.880 30 40 HJEB Cc1ccc(C(=O)N[C@H](CC(=O)N[C@H](C)c2ccc(C#N)cc2)c2ccccc2)cc1 609228213 JOZGKCZQKJNSMT-NTKDMRAZSA-N 411.505 4.605 30 40 HJEB CC[C@@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)c2C#N)C1 2092867 SVDXRMYVLYUDRP-LLVKDONJSA-N 414.443 4.512 30 40 HJEB CC(C)CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccnc1 5858738 AXFSPBHAYWIYEQ-KRWDZBQOSA-N 424.570 4.504 30 40 HJEB N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1 20759824 ITLKGBXOGHLKEQ-UHFFFAOYSA-N 405.266 4.646 30 40 HJEB O=C1C(=O)N(Cc2ccco2)[C@H](c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1 102887236 ARDNTQJLPVQTNK-LFVOPCPISA-N 411.816 4.694 30 40 HJEB CCCCCCCCCCNC(=O)C(=O)Nc1ccc(Br)cc1F 408706619 ARYHMVGKXNDHNR-UHFFFAOYSA-N 401.320 4.784 30 40 HJEB COc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc(Br)c1OC 408982027 XJVCQTLIZSUYBS-UHFFFAOYSA-N 424.298 4.958 30 40 HJEB C=CCOc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Br 409030098 DNNHKNZNMCLOTL-HOEBFWFUSA-N 423.126 4.728 30 40 HJEB COc1ccc(/C=N/N=c2/scc(C)n2-c2ccccc2)cc1Br 1807325 KMPYWIDHZSLGGI-IJYYVMIVSA-N 402.317 4.553 30 40 HJEB COCC/N=C1/Sc2nc3ccc(C)cc3cc2CN1Cc1ccccc1OC 4858422 OBWYYWFEVMAITF-WCWDXBQESA-N 407.539 4.662 30 40 HJEB CN1C/C(=C/c2ccc(OC(F)F)cc2)C(=O)/C(=C/c2ccc(OC(F)F)cc2)C1 12624901 HANHGCBJGZKSPM-VRNBXGKJSA-N 421.390 4.871 30 40 HJEB CCCCc1nc(NCCNC(=O)c2ccccc2)c(C#N)c2c1CSC(C)(C)C2 13471635 IUVNNSPGIZPKJS-UHFFFAOYSA-N 422.598 4.706 30 40 HJEB CC1=NN(c2ncc(-c3ccccc3)s2)C(=O)/C1=N\Nc1nc2ccccc2s1 13943038 SBXOXVQVNKRYAS-QJOMJCCJSA-N 418.507 4.610 30 40 HJEB COc1ccccc1/C=N/N=C1/S[C@@H](C)C(=O)N1Cc1cccc2ccccc12 31870577 ZVGBBXYACOJTPT-XCERHALYSA-N 403.507 4.702 30 40 HJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1Cl 35164376 UVHRJDHGPIIQLQ-NRFANRHFSA-N 420.981 4.917 30 40 HJEB C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@@H]3C(C)=CC(=O)[C@@H]2[C@H]3C1(C)C 100062321 GXMVUJPIUWLNDG-NFURVHKHSA-N 414.542 4.570 30 40 HJEB biogenic,in-vitro CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(N(C)C)cc1 102801508 IJZSJTMMSZJESY-MOBKVPTQSA-N 406.526 4.755 30 40 HJEB C=CCN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 224787645 IWUQUWSQVGSCDZ-UHFFFAOYSA-N 408.479 4.952 30 40 HJEB N#Cc1ccnc(Nc2nc([C@@H]3CCCN3Cc3cc4ccccc4[nH]3)cs2)c1 585293903 BRPAEQJYVUJXHP-FQEVSTJZSA-N 400.511 4.972 30 40 HJEB COC(=O)[C@H]1C(=O)C=C(Nc2cccc(C(F)(F)F)c2)C[C@H]1c1ccc(OC)cc1 1080019 HWJJOBKUNHIIFR-AZUAARDMSA-N 419.399 4.556 30 40 HJEB CC1=C/C(=N\Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])CC1 5163551 WUDJNEOJDHDHBR-PGMHBOJBSA-N 414.487 4.520 30 40 HJEB CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 9009724 WGBRONFPVVZFNK-JOCHJYFZSA-N 416.452 4.675 30 40 HJEB COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1Cc1ccco1 9427893 KFYVKQWUMHBIDI-FQEVSTJZSA-N 423.852 4.720 30 40 HJEB COc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CCC2 18054019 UTCILXYUGBDCPO-HSZRJFAPSA-N 402.494 4.610 30 40 HJEB CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@@H]2c1ccc([N+](=O)[O-])cc1 19461104 IYGCXBHEYNDMPP-TZIWHRDSSA-N 400.434 4.637 30 40 HJEB C[C@@H](OCCCNC(=O)/C=C/c1cn(CCC#N)c2ccccc12)c1ccccc1 23021373 AJSBAJLPNBIINV-FBRRREGBSA-N 401.510 4.852 30 40 HJEB O=[N+]([O-])c1ccc(N/N=C2/C[C@@H](c3ccccc3)Oc3ccccc32)c([N+](=O)[O-])c1 31649491 AVBFPPASPXEMCY-ABCSWIFBSA-N 404.382 4.843 30 40 HJEB COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1Cl 36615157 MFRKKFCCNISVQN-NRFANRHFSA-N 415.917 4.802 30 40 HJEB CCOc1cccc(/C=N/c2cc(Br)c(O)c(Br)c2)c1O 38182144 FQRANKSTIGBLSU-QGMBQPNBSA-N 415.081 4.772 30 40 HJEB C=CCCO[C@H](C)C(=O)Nc1cc(C)nn1-c1cc(C(F)(F)F)ccc1Cl 60350632 TYVZKOFRAOWVIH-GFCCVEGCSA-N 401.816 4.773 30 40 HJEB COc1ccc2c(C)c(CCC(=O)Nc3ccccc3SCCC#N)c(=O)oc2c1 78669045 WEMYYYUPNIKJKO-UHFFFAOYSA-N 422.506 4.687 30 40 HJEB C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC2CCCCC2)C1 102732205 QPUWDSOFQLWOQR-LNLFQRSKSA-N 406.530 4.595 30 40 HJEB COc1ccc(-c2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)o2)c([N+](=O)[O-])c1 408888172 SWYJKAIDCDWVIB-UNOMPAQXSA-N 421.434 4.755 30 40 HJEB C#CCCC1(CCC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)N=N1 1615612956 MROSNVHWXMEBLZ-KRWDZBQOSA-N 407.514 4.529 30 40 HJEB COc1ccc2c(C)cc(SCC(=O)N(CCC#N)c3ccc(C)cc3)nc2c1 2625984 LVVKOSJCBCFGMC-UHFFFAOYSA-N 405.523 4.899 30 40 HJEB CCc1ccc2nc(SCC(=O)NCCc3c[nH]c4ccccc34)c(C#N)cc2c1 4848962 LQWAKXKCDNCZFT-UHFFFAOYSA-N 414.534 4.601 30 40 HJEB COc1ccc(N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 5124326 HEXONNGZRQGWHX-UHFFFAOYSA-N 400.887 4.596 30 40 HJEB C=CCSC1=NC(C)(C)C[C@]2(C[C@@H](c3ccccc3)c3ccc(O)c(O)c3O2)N1 5823723 IFGKIGVDILAGBM-GAJHUEQPSA-N 410.539 4.756 30 40 HJEB Cc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(C#N)cc1 14008705 PTOCGNJUARLMQS-CIAFOILYSA-N 416.481 4.997 30 40 HJEB O=C1/C(=N/Nc2ccc(Cl)c(Cl)c2)C(C(F)(F)F)=NN1c1ccccc1 16735914 FAORWSOXNCNWPR-YDZHTSKRSA-N 401.175 4.726 30 40 HJEB CCn1cc(/C=C2/Oc3c(ccc(O)c3CN3CCCCC3)C2=O)c2ccccc21 20625323 JSXXPQQOTBESHQ-OEAKJJBVSA-N 402.494 4.969 30 40 HJEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Cl)cc1)c1cccs1 85409816 UQEUSCMNVYDQSY-AWEZNQCLSA-N 402.884 4.641 30 40 HJEB Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)n1 102644331 VSNSYRJWWUHPOF-YDJIHCHBSA-N 404.853 4.670 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)[C@H]2c2cccc(F)c2)cc1 102798394 CROXJJDUUVVOPP-MRJHHRETSA-N 405.400 4.900 30 40 HJEB C=CCOC(=O)/C=C/c1cc(Br)c(OCc2ccccc2F)c(OC)c1 226335495 ZWJZCSINGZSCDZ-CMDGGOBGSA-N 421.262 4.918 30 40 HJEB Cc1cccc(COc2ccc(Cl)cc2C=Nn2c(O)nc3ccccc3c2=O)c1 409346416 LQKPGJDURUAGOM-UHFFFAOYSA-N 419.868 4.525 30 40 HJEB COc1ccc2[nH]c(CN3CCC[C@@H]3c3cccc(Nc4ccc(C#N)nc4)n3)cc2c1 585295292 TXCAQOBNRVIGSM-XMMPIXPASA-N 424.508 4.919 30 40 HJEB COc1cc(C#N)ccc1O[C@H](C)C(=O)N(Cc1ccccc1)Cc1ccccc1 5629800 NITMDGTVWHKGCH-LJQANCHMSA-N 400.478 4.563 30 40 HJEB C=CCn1c(SCc2cc(=O)oc3cc(C)ccc23)nc2cc(Cl)ccc2c1=O 9085497 HJLSCTGIZSXYMT-UHFFFAOYSA-N 424.909 4.943 30 40 HJEB CC(C)C(=O)Nc1sc(N/N=C/c2ccc(N(C)C)cc2)nc1-c1ccccc1 16753144 YZGJLQKXRVBGPT-OEAKJJBVSA-N 407.543 4.917 30 40 HJEB Brc1ccc(-c2nn(-c3ccccc3)cc2/C=N/C[C@H]2CCCO2)cc1 18325278 NPWSIZPOYPNIHD-VMHRPQTGSA-N 410.315 4.900 30 40 HJEB C[C@@H]1CCCCN1Cc1c(O)ccc2c1O/C(=C/c1cn(C)c3ccccc13)C2=O 20647243 OFZIQMLPDKGXPI-DXRSZSRVSA-N 402.494 4.875 30 40 HJEB CCOc1ccccc1/N=C1\SC[C@@H](C)N1C(=O)c1cncc(Br)c1 28605156 BAMIKFCLBBHTDU-ACHDJDMMSA-N 420.332 4.508 30 40 HJEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccn1 35409440 QPRAFVQWBZLDOX-JIZVJVNCSA-N 416.521 4.785 30 40 HJEB CCc1ccc([C@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCCCC2)cc1 35672622 FMHNIFMLCFYQHM-QFIPXVFZSA-N 401.514 4.810 30 40 HJEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc([N+](=O)[O-])c1 102102884 WFKKVEJRJIZMSP-IBGZPJMESA-N 400.434 4.532 30 40 HJEB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N 102211875 ZVVSEKTTYINHBV-FUHIMQAGSA-N 422.550 4.807 30 40 HJEB N#Cc1ccc(-c2ccccc2)nc1SCC(=O)Nc1ccc(C(F)(F)F)cn1 215706442 ZKBVYDSBZVQLBJ-UHFFFAOYSA-N 414.412 4.765 30 40 HJEB CC/N=C1/S/C(=C/c2ccc(O[C@@H](C)CC)c(Br)c2)C(=O)N1CC 408931750 PSSYELORDUOFLC-CZLOEGHQSA-N 411.365 4.939 30 40 HJEB Oc1c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Br 409050708 YTTOMXHXNDHZKW-DYUKFFQPSA-N 417.506 4.522 30 40 HJEB N#Cc1cccc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)c1 804192 LIRYXIURWZTQEV-UHFFFAOYSA-N 402.401 4.510 30 40 HJEB O=C(Oc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1)c1ccc(F)cc1 2342888 BUHAHVFKHNXZEW-UHFFFAOYSA-N 421.811 4.986 30 40 HJEB CN(C)c1ccc([C@H](CNC(=O)c2ccc(C#N)cc2)c2c[nH]c3ccccc23)cc1 2653351 WHXKFLYJKZTGTN-QHCPKHFHSA-N 408.505 4.667 30 40 HJEB aggregator N#Cc1cc2c(nc1SCC(=O)c1ccc(Cl)cc1Cl)C1CCN2CC1 16384899 ZHELQOWCOQUKBW-UHFFFAOYSA-N 404.322 4.932 30 40 HJEB CC/N=C1/S[C@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)N1C1CCCCCC1 16577109 MZKJDFVUVBAGST-MBOBHEEDSA-N 407.967 4.711 30 40 HJEB CC(=O)Nc1ccc(/C=N/CCCCCC/N=C/c2ccc(NC(C)=O)cc2)cc1 18023230 KKQWUJAYALCWRR-RPCRKUJJSA-N 406.530 4.702 30 40 HJEB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O 23492172 BURAGZCXRXMHGM-SANMLTNESA-N 421.456 4.939 30 40 HJEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1N/N=C\c1ccc2nccnc2c1 31982964 ASUQTPYTNSLFDG-MUXKCCDJSA-N 405.465 4.619 30 40 HJEB COc1cccc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1O 38162640 USBOLMWLNGCJFR-WYMPLXKRSA-N 406.825 4.605 30 40 HJEB O=[N+]([O-])c1cccc(CO/N=C/c2cccn2-c2ccc(Br)cc2)c1 408591721 KCSDHKRHKUWNLR-UDWIEESQSA-N 400.232 4.699 30 40 HJEB CCOc1ccc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)cc1OC 408738834 OZSDRWRJUURTKI-ZDLGFXPLSA-N 402.903 4.947 30 40 HJEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(OC)c2)C1=O 409123512 CHPYMHHLTVMMJT-KGENOOAVSA-N 414.461 4.506 30 40 HJEB C=CCC1(O)[C@@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@H]1C 4819857 LDHOBSYIOMEWGH-NWDWJUPMSA-N 407.602 4.784 30 40 HJEB CCOC(=O)[C@H]1C(=O)C=C(c2cccc(OC)c2)C[C@H]1c1c(F)cccc1Cl 4919147 NFKAVPSFGLTERN-HRAATJIYSA-N 402.849 4.807 30 40 HJEB COc1cc(/C=C/C(=O)c2ccc(OC(=O)c3cccs3)cc2)cc(OC)c1OC 9034038 VRCZZXMSNRWHFI-IZZDOVSWSA-N 424.474 4.889 30 40 HJEB biogenic CCCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1 9412588 FHCKITZRNNDETB-HXUWFJFHSA-N 422.437 4.538 30 40 HJEB CCN1/C(=C/C=N/c2ccccc2)N(CC)c2cc(S(=O)(=O)C(F)(F)F)ccc21 13562443 COJFQYWIEHIOKA-BCFQCKSHSA-N 423.460 4.890 30 40 HJEB Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3ccc(Oc4ccccc4)cc3)c2)c1 15910831 RBHGMMHTYKHOJY-UHFFFAOYSA-N 422.440 4.747 30 40 HJEB COc1cc(/C=N/c2nnc[nH]2)cc(Br)c1OCc1ccc(Cl)cc1 16195425 OXBQWTDUBVADPW-DNTJNYDQSA-N 421.682 4.559 30 40 HJEB COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OCc1ccc(F)cc1 23379257 QRJJWEHWZMCOOO-UHFFFAOYSA-N 403.457 4.808 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nncs3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102873022 QXBYQHKCNHYPFC-LFVOPCPISA-N 419.506 4.596 30 40 HJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(C(F)(F)F)c1 409287815 ZPEZNZQSBRCHMJ-UHFFFAOYSA-N 424.220 4.622 30 40 HJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc1 409356712 NOWXMLKUYWMUAL-DEDYPNTBSA-N 422.506 4.543 30 40 HJEB COc1ccc(Cl)cc1/N=C/c1ccc(OCc2ccc(C(=O)O)o2)c(OC)c1 409385880 NYPZQURUQXRQKG-FOKLQQMPSA-N 415.829 4.978 30 40 HJEB Cc1cc(NC(=O)N2CC[C@@](F)(C#N)C2)ccc1-c1ccc(Br)cc1 615561119 IKEGYDJLLIRHOR-LJQANCHMSA-N 402.267 4.894 30 40 HJEB Cc1ccc(-c2nc3n(n2)[C@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N3)cc1 4279861 XGHRXGSBUZOXTB-OAQYLSRUSA-N 400.482 4.617 30 40 HJEB Cc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2)cc1 33011142 HLUZAHZRDYVRJI-UHFFFAOYSA-N 404.451 4.568 30 40 HJEB Cc1ccc(S(=O)(=O)Oc2ccccc2C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 33376545 UQWYBVGMKPXLOH-XNTDXEJSSA-N 423.446 4.567 30 40 HJEB C=CCN(Cc1ccc(C(=O)Nc2ccc(C)cc2)cc1)S(=O)(=O)c1ccccc1 224469015 VLFAWGQGNKQTQB-UHFFFAOYSA-N 420.534 4.624 30 40 HJEB CCOc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCc1ccccc1Cl 409339742 XOAJGIQHJNCESK-FBHDLOMBSA-N 420.943 4.512 30 40 HJEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](C)CC2=O)N1 4944132 YGERFESBVITEGC-MCMMXHMISA-N 421.928 4.896 30 40 HJEB C=CCn1c(C)cc(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c1C 6531959 MIOUXERREHYWBP-UHFFFAOYSA-N 406.555 4.783 30 40 HJEB COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N3)cc1 6732468 VCRRPOBYYREAAF-FQEVSTJZSA-N 406.873 4.629 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(OC(C)C)cc2)no1 8996255 YSLWBYBEAQFODK-IBGZPJMESA-N 424.478 4.615 30 40 HJEB N#Cc1ccccc1-c1ccc(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 14855793 RBOPSZGDFWLECT-UHFFFAOYSA-N 422.454 4.961 30 40 HJEB C=CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C(C)(C)C)CC1 257249236 JHKBSVMORZMFHQ-UHFFFAOYSA-N 418.581 4.853 30 40 HJEB Cc1cc2c(cc1C=Nn1c(-c3cc4ccccc4o3)nc3ccccc3c1=O)OCO2 409279013 GDMXKWICXFHPGJ-UHFFFAOYSA-N 423.428 4.729 30 40 HJEB N#C[C@@H](C(=O)CCCC(=O)Nc1cccc([N+](=O)[O-])c1)c1c(Cl)cccc1Cl 1613973 WYHBMGHHMORGDS-AWEZNQCLSA-N 420.252 4.887 30 40 HJEB C=CCN1C(=O)[C@H](Cc2ccc(Cl)cc2)S/C1=N/N=C(/C)c1ccc(F)cc1 4193985 CYGWYYUXILCFSL-PYXDOYFOSA-N 415.921 4.932 30 40 HJEB COc1ccc(C(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)cc1OC 4269386 OUENXCORJCXGMK-UHFFFAOYSA-N 417.490 4.660 30 40 HJEB COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C(C)(C)C)cc1 4813257 MEWSVPYZVCPPIE-LJQANCHMSA-N 413.539 4.660 30 40 HJEB COc1ccc([C@@H]2CCCCCN2C(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1 8185810 DRRMKIMPIZYZON-GXUSPISNSA-N 420.509 4.763 30 40 HJEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccco3)sc2c1 8856735 JYZAVSQQNJXQIY-GOSISDBHSA-N 420.446 4.828 30 40 HJEB O=C1/C(=N\c2ccc(Cl)cc2)c2ccccc2N1CN1CCc2ccccc2C1 16524783 FOOKBEWCDODWMA-RWEWTDSWSA-N 401.897 4.823 30 40 HJEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3c(C)noc3C(C)C)c2)c1 32908512 FAZFJJPFXGEJLT-UHFFFAOYSA-N 402.450 4.545 30 40 HJEB CCCC/N=C1\S/C(=C/c2cc(OC)c(OC)c(OC)c2)C(=O)N1CCCC 35042036 KGBKMLPIMCDXSA-LTQOCESHSA-N 406.548 4.585 30 40 HJEB Cc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCCC(C)C)[nH]c(=O)c32)s1 35449585 DULOEBVEMAGELL-KRWDZBQOSA-N 415.584 4.843 30 40 HJEB C=CCN(CC=C)C(=O)c1ccc2nc3c4ncccc4c4cccnc4c3nc2c1 104376550 YDFRMABOQLEASY-UHFFFAOYSA-N 405.461 4.694 30 40 HJEB C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 123390662 VUQQWUYFYNKCKW-ZYDBYGMNSA-N 400.559 4.896 30 40 HJEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)o1 409226347 VFVJCRAGVPOQOS-CIAFOILYSA-N 414.442 4.737 30 40 HJEB C#CCOc1ccc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)cc1OC 409333708 VIAWKWPBLQDTRE-WOJGMQOQSA-N 415.923 4.766 30 40 HJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(C)C)cc1 2066165 SWQJQVIOTDNQDQ-QFIPXVFZSA-N 410.558 4.700 30 40 HJEB C=CCn1c(S[C@H](C)C(=O)c2ccc(OC)cc2OC)nnc1-c1cccc(C)c1 3522571 TULJOJGDJUPVMG-MRXNPFEDSA-N 423.538 4.820 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3cccc(Cl)c3)nn1[C@H]2c1ccc(O)cc1 4279871 OSSOKDXHOZSRKM-FQEVSTJZSA-N 420.900 4.962 30 40 HJEB CCCCCCOc1ccc(OCCOc2ccccc2/C=N/n2cnnc2)cc1 4512417 HLUPQTXIEYPHPU-YZSQISJMSA-N 408.502 4.577 30 40 HJEB CCC(=O)Oc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)cc1 4660125 ZJZKPUVLIRSOFJ-RORPNGENSA-N 400.887 4.889 30 40 HJEB C[C@H](OC(=O)c1ccccc1/N=N/c1ccc(O)cc1)C(=O)NC1(C#N)CCCCC1 7780678 YPGVPGLHYKKTEO-FBQNGNFFSA-N 420.469 4.696 30 40 HJEB Cc1ccsc1/C=C1\Oc2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C1=O 13778474 WDZLKFLRZCBTPW-WQRHYEAKSA-N 407.403 4.800 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2)cc1 17123992 FAANGRNSSNMDEV-LJQANCHMSA-N 404.491 4.851 30 40 HJEB CN1/C(=C\C(=O)COC(=O)CCc2nc3ccccc3s2)C(C)(C)c2ccccc21 18066560 XBDQBBQUYOMHLD-STZFKDTASA-N 420.534 4.653 30 40 HJEB CCCCCOc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)NC2=O)cc1 18122228 VVBQDYCJXSUBJG-IBGZPJMESA-N 411.527 4.504 30 40 HJEB C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccc(C)cc4)sc3C)cc21 19820231 PHANHQRCZOCJLR-UHFFFAOYSA-N 419.506 4.591 30 40 HJEB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1sc2c(c1C#N)CCC2 21595466 GYZQHEFMCIITSX-UHFFFAOYSA-N 405.317 4.667 30 40 HJEB C=CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccccc2C)c2cc(Cl)ccc21 32092096 FTJPYMONOLCIJI-QHCPKHFHSA-N 418.884 4.645 30 40 HJEB Cc1nn(COc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1cccc(C#N)c1 32610645 XKIPXLOJRWTBNO-UHFFFAOYSA-N 415.280 4.967 30 40 HJEB COC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3ccc(C(F)(F)F)cn3)c2C)cc1 409093741 BJWVOEISIVAUAM-KBKYJPHKSA-N 416.403 4.741 30 40 HJEB COc1ccc(C/N=C\c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)cc1 409185175 SYCLKUMEYKEKJV-MYYYXRDXSA-N 405.450 4.600 30 40 HJEB O=C(CCOCC(F)(F)F)N[C@@H](CC(F)(F)F)c1ccc(C(F)(F)F)cc1 548380660 MAIDHVJFOBSZSV-NSHDSACASA-N 411.264 4.784 30 40 HJEB O=S(=O)(N/N=C/c1cccn1-c1ccc(Cl)cc1)c1ccc2ccccc2c1 4083189 PIOHUDRMRZBKSE-HZHRSRAPSA-N 409.898 4.596 30 40 HJEB CCOc1cc(/C=N/Nc2nc3ccccc3n2C)cc(Br)c1OCC 7343344 OMXPYWYXKYSWKC-CIAFOILYSA-N 417.307 4.579 30 40 HJEB C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCC(=O)OC(C)(C)C)ccc2C1=O 12872492 RSMASOBWORWVIP-QZDMBBGESA-N 420.461 4.731 30 40 HJEB biogenic Cc1ccc(N(CCC#N)C(=O)CSc2nnc(SCC(C)C)s2)cc1C 29422753 ZMCQHVWVCDTJGK-UHFFFAOYSA-N 420.629 4.942 30 40 HJEB COc1ccc(C(=O)Nc2c(C)cc3nc(NN=C(C)C)sc3c2C)cc1OC 72228734 ROEMKTARZWRLNW-UHFFFAOYSA-N 412.515 4.990 30 40 HJEB COc1ccc2[nH]c(C)c(CCNC3=C(C(C)=O)C(=O)C[C@@H](c4ccccc4)C3)c2c1 100147572 ZGTGTMNGUGAGNO-IBGZPJMESA-N 416.521 4.607 30 40 HJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1cccc2ccccc12 100879503 IBDOJSUFJUYXDM-JXDROGBKSA-N 415.518 4.986 30 40 HJEB C=CCN(c1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(Br)cc1 224740685 ZMTPCZKWIRIZDT-UHFFFAOYSA-N 410.333 4.618 30 40 HJEB Cc1cc(Br)ccc1N=C1NC(=O)/C(=C/c2cc(C)n(C)c2C)S1 408786326 PMPFNUARRZXRON-SXGWCWSVSA-N 404.333 4.604 30 40 HJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(N3CCCCC3)o2)C1=O 409002078 LYVNSBCRYZXABQ-SDXDJHTJSA-N 424.522 4.814 30 40 HJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccco2)cc1C(C)C 409285668 XYOGZHFTBBPCOT-UHFFFAOYSA-N 401.466 4.979 30 40 HJEB C=CCN1C[C@H](c2nc3ccccc3n2CCOc2ccc(Cl)c(C)c2)CC1=O 4910249 GYXWXSGHDDNYNE-QGZVFWFLSA-N 409.917 4.579 30 40 HJEB COc1ccc(OC)c([C@@H]2CC(=O)N(c3cc(C)cc(C)c3)C3=C2C(=O)CCC3)c1 4944962 JOQAYMYFMYGQDW-FQEVSTJZSA-N 405.494 4.848 30 40 HJEB CNc1nc(N/N=C/c2ccc(Cl)cc2)nc(Nc2cccc(C(F)(F)F)c2)n1 6136078 WXKQUATWPWEGRW-YSURURNPSA-N 421.814 4.775 30 40 HJEB Cn1c(N/N=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)nc2ccccc21 7343412 IZLFIWUVVSPUGS-OEAKJJBVSA-N 401.426 4.507 30 40 HJEB CCc1ccccc1NC(=O)CSc1nc(-c2ccc(OC)cc2)ccc1C#N 33011202 LLIXQSSPLYAKKT-UHFFFAOYSA-N 403.507 4.922 30 40 HJEB C=CCN1c2ccc(C(=O)NC3CCCCCCC3)cc2-c2ccccc2S1(=O)=O 33271949 HJKACXVXIJZLGY-UHFFFAOYSA-N 424.566 4.891 30 40 HJEB C=CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCc1ccc(F)cc1)C2 49171853 AOSCLQNHLDUQEK-GOTSBHOMSA-N 419.544 4.884 30 40 HJEB biogenic,in-vitro CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 118918707 ISWWOVSADRRNCB-MOTMQDDDSA-N 416.558 4.931 30 40 HJEB COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c(OC)c1 408851010 UJAUAWMVFKGVHH-MXAYSNPKSA-N 424.522 4.918 30 40 HJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc(Cl)c1O 408905804 DZWCVKZRGCPPGE-SLHJDRLVSA-N 402.903 4.987 30 40 HJEB C#CCOc1ccc(C2C3=C(CCCC3=O)N(CCC)C3=C2C(=O)CCC3)cc1OC 408927961 YYHDNPWANWVOIX-UHFFFAOYSA-N 419.521 4.531 30 40 HJEB N#CCOc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1 409279224 HAJCDCJKBPPXQB-UHFFFAOYSA-N 420.428 4.594 30 40 HJEB C=C(Cl)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1CCOC 5571045 NVFOTCAIGOHDNJ-UHFFFAOYSA-N 410.923 4.755 30 40 HJEB CN(C)c1ccc(/C=N/c2ccccc2NC(=O)[C@H]2CC[C@@](C)(C(=O)O)C2(C)C)cc1 6515124 JUZYWGKZTHKIAO-WXQITXSLSA-N 421.541 4.969 30 40 HJEB CCOc1ccc(N/N=C2/C(=O)N(c3nc(-c4ccc(C)cc4)cs3)N=C2C)cc1 6892437 QAEYFVNKPBMEMB-LKUDQCMESA-N 419.510 4.708 30 40 HJEB Oc1c(Br)cc(/C=N/Nc2ccc3ccccc3n2)cc1Br 9892700 KQDYQLDSCXYQKS-DJKKODMXSA-N 421.092 4.911 30 40 HJEB O=C(COc1ccccc1C=C1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)cc1 408575503 MCPGPPXCXYDPGZ-UHFFFAOYSA-N 417.848 4.820 30 40 HJEB CCn1c(C)cc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)c1C 409101699 QOEGEEMUTOTUBF-DOONNJLDSA-N 409.555 4.908 30 40 HJEB O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccs1 2413450 KBXPMIOIACOIOC-UHFFFAOYSA-N 406.488 4.904 30 40 HJEB CCN(CC)S(=O)(=O)c1ccc(NN=C2CCC(C(C)(C)C)CC2)c([N+](=O)[O-])c1 5591616 PIUQCHIBURHBSC-UHFFFAOYSA-N 424.567 4.630 30 40 HJEB O=S(=O)(/N=C(\Nc1nc2ccccc2s1)c1ccccc1)c1ccc(F)cc1 6144660 XYOKQEQDQIMELI-UHFFFAOYSA-N 411.483 4.683 30 40 HJEB O=C(Oc1cccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1)c1ccc(F)cc1 9424494 QSEQOZOUKLTZJT-UHFFFAOYSA-N 421.811 4.986 30 40 HJEB Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(F)c2)C3=O)cc1 9575411 JWSMCAOALKFOAO-MTJSOVHGSA-N 410.422 4.518 30 40 HJEB Cc1csc([C@@H](C#N)C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)n1 40150547 BJHTYGGOHOYWSL-WAVCKPEOSA-N 400.866 4.628 30 40 HJEB CCOc1ccc(/N=C\c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)cc1 100242824 WSXNNKOODXCMDF-XYGWBWBKSA-N 404.466 4.862 30 40 HJEB C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc([N+](=O)[O-])cc1 100496601 HXFJNNFODAQBQM-KAXIZBKFSA-N 424.507 4.755 30 40 HJEB CC[C@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](O5)[C@@H]4C3=O)c2C#N)cc1 102637226 OJTVFWALLWSIAH-FGTYYALUSA-N 420.534 4.776 30 40 HJEB COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCC(C)C 408861627 DPKXBFKIKJGWJR-ODLFYWEKSA-N 400.475 4.761 30 40 HJEB N#Cc1ccc(-c2ccc(OC(=O)CCNC(=O)c3ccc(Cl)cc3)cc2)cc1 3445918 WNVJZLBXFPDVMT-UHFFFAOYSA-N 404.853 4.604 30 40 HJEB C=CCn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1ccc([N+](=O)[O-])cc1 3557176 MZJAOAMNXBXFAD-UHFFFAOYSA-N 420.903 4.729 30 40 HJEB O=C(CON=C1c2ccccc2-c2ccccc21)NCC12CC3CC(CC(C3)C1)C2 6087350 ICNPUGARHHPAQC-UHFFFAOYSA-N 400.522 4.769 30 40 HJEB Cc1c(C#N)c(NC(=O)CN2CCc3sccc3[C@@H]2C)n(Cc2cccs2)c1C 9788812 BJVIMODKJUKKIJ-INIZCTEOSA-N 424.595 4.706 30 40 HJEB CC1=C(C(=O)OCC(C)C)[C@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19624856 AIDRRIXPFHDLJX-YKSBVNFPSA-N 416.521 4.642 30 40 HJEB O=C1/C(=N\O)c2ccc(Cl)c(Cl)c2N1CCOc1cccc2ccccc12 46084892 YWPBXFJKWFYWAX-NKFKGCMQSA-N 401.249 4.751 30 40 HJEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1 409341079 DNJBHEZKVSPYFR-UHFFFAOYSA-N 400.221 4.551 30 40 HJEB O=[N+]([O-])c1cc(/C=N/c2ccc3nc(-c4ccccc4)[nH]c3c2)c(O)c([N+](=O)[O-])c1 3162171 ISSYRUASMNQFLG-SRZZPIQSSA-N 403.354 4.503 30 40 HJEB N#CCSc1ccccc1NC(=O)COc1ccc(C(=O)c2ccccc2)cc1 3350951 IIUGZYRUPZZIID-UHFFFAOYSA-N 402.475 4.551 30 40 HJEB CCCC(=O)C1=C(c2ccc(C(C)(C)C)cc2)N(C(=O)CCC)n2cnnc2S1 4518315 GHXRFXDHONHTFO-UHFFFAOYSA-N 412.559 4.684 30 40 HJEB C=CCn1c(C)cc(C(=O)CSc2nnc(Nc3ccc(OC)cc3)s2)c1C 4838694 UFOGSXTXZFJHJL-UHFFFAOYSA-N 414.556 4.870 30 40 HJEB C=CCN1C[C@H](c2nc3ccccc3n2CCCOc2cc(C)ccc2C)CC1=O 4910365 SKMOZYOMFORMRC-HXUWFJFHSA-N 403.526 4.624 30 40 HJEB COc1ccc(-c2cc(N[C@@H](C)C(=O)Nc3cccc(C#N)c3)ccc2OC)cc1 7363974 RQYCVHWUZOUAIA-INIZCTEOSA-N 401.466 4.682 30 40 HJEB N#Cc1c(NC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)sc2c1CCC2 8325639 FUNPAXWEQHRKAP-QFIPXVFZSA-N 419.575 4.756 30 40 HJEB CCOc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N2c3ccccc3C[C@H]2C)cc1 12564324 OHDFKWWXIPVGOL-PZPYUUCDSA-N 420.534 4.672 30 40 HJEB O=[P@@H](O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 627276254 RCZNYPHTIXQWGT-UHFFFAOYSA-N 412.082 4.582 30 40 HJEB C=CCN(CC=C)C(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 819280 YWYXMXGZBJTVSH-UHFFFAOYSA-N 404.554 4.678 30 40 HJEB N#Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2cccs2)N3)cc1 999020 FITXCLRWDSMQLY-BBRMVZONSA-N 417.416 4.729 30 40 HJEB C=CCn1c(CC)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(CC)cc1 2304615 ALCXVBLWVHKWPC-UHFFFAOYSA-N 409.493 4.594 30 40 HJEB Cc1ccccc1S(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1C#N 3104530 MUDRBLKZAQSYJF-UHFFFAOYSA-N 410.882 4.605 30 40 HJEB O=C(Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21)Nc1ccccc1 4819984 HRMCVOFLZRUGQF-UHFFFAOYSA-N 406.441 4.743 30 40 HJEB CCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1C(C)C 6937330 WPHBJWJWEVTZRS-UHFFFAOYSA-N 417.604 4.744 30 40 HJEB COC(=O)c1ccc(/C=C2\Oc3cc(OCc4ccccc4F)ccc3C2=O)cc1 13777104 NDFHPINWGMZLEE-UUYOSTAYSA-N 404.393 4.808 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](C)Oc1ccccc1 13850534 ATSKGIAEJHQVOS-SFHVURJKSA-N 422.554 4.952 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccnc1 19848610 DLUAXWKOWKVCSL-HTAPYJJXSA-N 422.912 4.660 30 40 HJEB C=CCn1c(SCc2ccc(F)cc2)nnc(N(c2ccccc2)C(C)C)c1=O 28537025 BZESQIXIFITSME-UHFFFAOYSA-N 410.518 4.802 30 40 HJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(Cl)cc3)C(C)=C2C(=O)OC)cc1 59435710 AHRPYORQGALKST-ZHZULCJRSA-N 409.869 4.782 30 40 HJEB C=CCOc1ccc(NC(=O)C2(C3(C(=O)N4CCCCC4)CC3)CC2)c2ccccc12 225926713 LOZJOCGQPCTXOL-UHFFFAOYSA-N 418.537 4.916 30 40 HJEB N#CCOc1ccc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531383831 AFNGORRVMRKGCI-CVKSISIWSA-N 414.852 4.501 30 40 HJEB COc1ccc(-c2nc(C#N)c(N3CCC(Cc4ccccc4)CC3)o2)cc1OC 2222287 MZJKAMDECPSJGY-UHFFFAOYSA-N 403.482 4.690 30 40 HJEB C=CCSc1nnc2c(n1)O[C@@H](c1cccs1)N(C(=O)CC)c1ccccc1-2 3637600 LAOARMZZYNMPFE-IBGZPJMESA-N 410.524 4.712 30 40 HJEB Cc1ccc(-n2c(N/N=C/c3ccccc3)nc3sc4c(c3c2=O)CCC4)cc1 4808449 GEVINCQADXJWTR-ZVHZXABRSA-N 400.507 4.690 30 40 HJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 6303977 HOMAMUNPLVUIHX-UHFFFAOYSA-N 414.534 4.939 30 40 HJEB C=CCN(Cc1cccs1)C(=O)CSc1nnc(C2CC2)n1-c1ccccc1 7044187 CACPVVFGEVMNKQ-UHFFFAOYSA-N 410.568 4.513 30 40 HJEB Cc1c(C#N)c(NC(=O)CN(C)c2ccc3ccccc3c2)n(Cc2ccco2)c1C 7360273 ISKXSNSFZGXEFT-UHFFFAOYSA-N 412.493 4.846 30 40 HJEB N#CCCN(Cc1ccco1)C(=O)CSc1nc2ccccc2n1-c1ccccc1 8165034 HUKDMMQXBSJCBZ-UHFFFAOYSA-N 416.506 4.653 30 40 HJEB Cc1ccc(N2C(=O)N(Cc3ccc(C#N)cc3)c3ccccc3S2(=O)=O)cc1C 9664355 AZLFBWGUDIHNFV-UHFFFAOYSA-N 417.490 4.511 30 40 HJEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(Cl)cc1 9699183 SFDOKMYFWJOZEB-UHFFFAOYSA-N 413.930 4.692 30 40 HJEB Cc1c(C#N)c(NC(=O)COC(=O)c2cc3ccccc3o2)n(-c2ccccc2)c1C 11330011 VJAPFASXGUBXTB-UHFFFAOYSA-N 413.433 4.508 30 40 HJEB C=CC/N=c1\scc(-c2cc3ccccc3o2)n1/N=C/c1cccc(OC)c1OC 14157862 LEZVSFXUTGVQLF-LIDOXOPQSA-N 419.506 4.949 30 40 HJEB C=CCn1c(S[C@@H](C)c2nc(C(C)(C)C)no2)nc2ccc(Cl)cc2c1=O 24770419 IZFHVVCIYBDIRW-NSHDSACASA-N 404.923 4.770 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1c(NC(=O)c3ccccc3)cnn1[C@H]2c1ccccc1 27562658 XAQLLIKAHMPQCG-QFIPXVFZSA-N 412.493 4.794 30 40 HJEB CCOc1ccc(Cl)cc1/C=C1\S/C(=N/c2ccc(C(=O)O)cc2)N(C)C1=O 408793160 NPJAJPUMXFDPBV-XAEZOWLJSA-N 416.886 4.671 30 40 HJEB COc1cc(Cl)c(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc1OC 408906624 CKMZYWUFFGJPFH-HFYOLELGSA-N 402.903 4.899 30 40 HJEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C)cc2)C3=O)cc1OC 2156207 HMVNRXADBAUQRE-FMCGGJTJSA-N 416.429 4.848 30 40 HJEB biogenic C=CCN1C[C@H](c2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)CC1=O 4385988 UJPRPKQCEBIKKU-OAHLLOKOSA-N 400.309 4.893 30 40 HJEB COc1ccc(C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)cc1 4776156 CQYJJINBJFHJCY-UHFFFAOYSA-N 403.459 4.758 30 40 HJEB O=[N+]([O-])c1ccccc1/C=N/Nc1nc(-c2ccccc2)c(Br)s1 5274678 HLLHZCHOPURBLI-VCHYOVAHSA-N 403.261 4.927 30 40 HJEB C=CCN(Cc1ccc(Cl)s1)C(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1 7107124 FHIPHZHZXJGUFV-UHFFFAOYSA-N 419.934 4.741 30 40 HJEB Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)Nc3c(C)cccc3C)nc2c1 35291508 RPXISWAXCDEWOK-UHFFFAOYSA-N 401.514 4.964 30 40 HJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3cc(Cl)ccc3C)N(C)C2=O)cc1C 101651008 NQEXNWFQVIFXTJ-QAYQYMSWSA-N 415.946 4.855 30 40 HJEB CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1ccccc1 408856267 PXYJBKVUHKFXKW-LMCHCYRTSA-N 416.930 4.850 30 40 HJEB COc1ccc(/N=C/c2ccccc2OS(=O)(=O)c2ccc(Cl)cc2)cc1 409210448 KFSDTKOSSDEMJR-HYARGMPZSA-N 401.871 4.867 30 40 HJEB Cc1c(/C=N/Nc2cc(Cl)ccc2Cl)c(=O)n2c([nH]c3ccccc32)c1C#N 1505840490 DVLKUPAWLYEREA-YSURURNPSA-N 410.264 4.714 30 40 HJEB O=S(=O)(N/N=C/c1cccc(OCc2cccc3ccccc23)c1)c1ccccc1 979646 YVWUALSGRZBMJO-KOEQRZSOSA-N 416.502 4.731 30 40 HJEB COc1ccccc1-c1nc2n(n1)[C@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 4279843 FPNDSCQXCRPXFE-HXUWFJFHSA-N 406.873 4.629 30 40 HJEB COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(O)c2)C2=C1CC(C)(C)CC2=O 4535191 GKWVBDTXSLLDOP-UHFFFAOYSA-N 423.553 4.724 30 40 HJEB O=C1Nc2ccc(Br)cc2/C1=N/N(Cc1ccccc1)c1ccccc1 4832606 XSCJLGSZDULOGI-UHFFFAOYSA-N 406.283 4.812 30 40 HJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@@H](C)CC2=O)N1 4944116 SCMBWRFDBGRFCN-LRTDBIEQSA-N 407.901 4.588 30 40 HJEB COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccccc2)c1 5800187 MJPSJHRLWDBVNR-NRFANRHFSA-N 403.409 4.617 30 40 HJEB Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2cc3c(cc2Cl)OCO3)S1 8277447 MWCBBLQPUNBZNE-OMCISZLKSA-N 407.278 4.922 30 40 HJEB COc1cccc(/C=C/C(=O)c2c(C)nn3c4ccccc4n(C)c23)c1OC(C)C 8337856 ZTTVMRSHIGXDJG-BUHFOSPRSA-N 403.482 4.826 30 40 HJEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3ncccn3)c2C#N)C1 10861157 KSZHNUJYWUPNPA-ZDUSSCGKSA-N 400.573 4.682 30 40 HJEB CCOC(=O)c1c(/N=C/N(C)C)sc(C=C2C(=O)CCCC2=O)c1-c1ccccc1 13305869 OXCBLDSNBPHFAR-ZVHZXABRSA-N 424.522 4.519 30 40 HJEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(C)cc1 14117830 UATGLCZKTHZTTH-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB C=C(C)CSc1nnc2n(-c3ccccc3C)c(=O)c3c4c(sc3n12)CCC4 1244885 SSOCLUSIYZYWKK-UHFFFAOYSA-N 408.552 4.560 30 40 HJEB C=CCN1C(=O)[C@]2(Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN32)c2ccccc21 4811504 XHLNUGWFNARFFG-RPLLCQBOSA-N 421.500 4.924 30 40 HJEB Cc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c(C)c1 5129635 QQYVBBXBTXHKJW-LFVJCYFKSA-N 401.518 4.668 30 40 HJEB N#Cc1ccc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 6082798 ACVJQCIMGNKBTR-UHFFFAOYSA-N 400.048 4.968 30 40 HJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 6892506 OGFRAYPFGLSXNV-JOCHJYFZSA-N 417.461 4.765 30 40 HJEB Cc1csc([C@H](C#N)C(=O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 7782989 KUUGNNBBXVRXGP-GFCCVEGCSA-N 408.323 4.744 30 40 HJEB N#CCCn1c(SCCOc2ccc(Br)cc2)nc2ccccc21 8725513 KCFWNVXKBDMRHC-UHFFFAOYSA-N 402.317 4.884 30 40 HJEB Cc1ccccc1/N=C1\SCCN1C(=O)[C@@H](C)Oc1ccc(Br)cc1 13095596 NNWVRULEHDMMBY-DIGCTUSJSA-N 419.344 4.788 30 40 HJEB Cc1ccc2c(Nc3ccc(F)c(C#N)c3)c(C(=O)N3CCCC[C@H]3C)cnc2n1 49005334 PERYGDKSYMYNCG-OAHLLOKOSA-N 403.461 4.707 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 102801486 PNUHMHIFQRXSSY-JBCNATCCSA-N 414.417 4.530 30 40 HJEB Cc1ccc(CCCN2CCCC[C@H]2c2csc(Nc3ccc(C#N)nc3)n2)o1 585294825 VGQKFFOCJXBHDE-NRFANRHFSA-N 407.543 5.215 30 40 HJEB N#Cc1ccnc(Nc2nc([C@@H]3CCCN3Cc3cnn(C4CCCC4)c3)cs2)c1 585295141 MWOKJBOTXXXQRF-FQEVSTJZSA-N 419.558 4.802 30 40 HJEB Cc1ccccc1/N=C/c1cccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 4359279 ZCVHDFJEWHFFRO-LPYMAVHISA-N 405.366 4.781 30 40 HJEB Cc1ccc(C)c(N2C(=O)N(Cc3ccc(C#N)cc3)c3ccccc3S2(=O)=O)c1 4484317 RFJZNMRBBAUXEM-UHFFFAOYSA-N 417.490 4.511 30 40 HJEB Cc1cc(C)nc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2cccs2)n1 5021084 XSBKXROGTAYYGQ-FQEVSTJZSA-N 419.554 4.850 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1cccc(Cl)c1 5501224 YYCHTLOUMHSJRK-UHFFFAOYSA-N 416.909 4.963 30 40 HJEB C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cccc(C)c1 8365536 IDMMNIDAXKHBTH-OAHLLOKOSA-N 413.572 4.632 30 40 HJEB COc1ccc(C(=O)Oc2ccc(C(=O)/C=C\c3ccc4c(c3)OCO4)cc2)cc1 13406659 FEKGFXLXENBNDJ-OIXVIMQBSA-N 402.402 4.539 30 40 HJEB CC(C)C(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C 14611889 AYAUOXWJIWVPSO-AWEZNQCLSA-N 414.498 4.527 30 40 HJEB biogenic,in-vitro CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1sccc1C 20068943 SLPGLYKWEAYZFQ-JTSKRJEESA-N 407.535 4.981 30 40 HJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccccc2C)C2=C(C[C@@H](C)CC2=O)N1 26456585 WNTQESCDHQYQQG-CMJOXMDJSA-N 401.510 4.551 30 40 HJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1cccc2ccccc12 100879498 IBDOJSUFJUYXDM-LRJXLTTPSA-N 415.518 4.986 30 40 HJEB O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc(Cl)cc1 102862241 ATEJRBGDKLYETP-IBOXJLQUSA-N 414.845 4.562 30 40 HJEB C=CCN(c1ccc(C(=O)OCC)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 224930800 DLVMTTOBDQPJKL-UHFFFAOYSA-N 414.310 4.551 30 40 HJEB C=CCN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 225006417 XNAHDVQKBXHWAC-UHFFFAOYSA-N 420.796 4.648 30 40 HJEB N#Cc1ccc(CN2CCC(Nc3cccc4c3CN(c3ccccn3)C4)CC2)cc1 542840575 KQFXPPGIYLNWCW-UHFFFAOYSA-N 409.537 4.550 30 40 HJEB N#Cc1ccccc1NC(=O)CSc1ncnc2scc(-c3ccccc3)c12 3240412 NIWDKLIIKPPYPN-UHFFFAOYSA-N 402.504 4.961 30 40 HJEB FC(F)(F)c1ccccc1/C=N/n1c(S)nnc1-c1cc(-c2ccccc2)n[nH]1 9291891 JVPXYSTYOUXCMQ-FOKLQQMPSA-N 414.416 4.525 30 40 HJEB COCc1cc(C)nc(N/N=C\c2ccccc2OCc2ccc(F)cc2)c1C#N 32109674 IZWODZOIEQGOES-ZMFRSBBQSA-N 404.445 4.572 30 40 HJEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)ccc1O 100373419 ANKWDABKOSWRJJ-DYEBMTOPSA-N 406.463 4.798 30 40 HJEB C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 105154804 GXMVUJPIUWLNDG-YSPJTVNLSA-N 414.542 4.570 30 40 HJEB biogenic,in-vitro O=C1NC(=Nc2ccccc2F)S/C1=C\c1ccc(-c2ccccc2C(=O)O)o1 408870961 WHLMLPMSRUUVCY-WQRHYEAKSA-N 408.410 4.676 30 40 HJEB CCc1ccc(OCc2cc(/C=N/n3c(S)nnc3C(F)F)ccc2OC)cc1 2792320 LTXAXKJUQMSINI-FOKLQQMPSA-N 418.469 4.537 30 40 HJEB COc1ccc(Br)cc1/C=N/Nc1ncc(C(F)(F)F)cc1Cl 4962983 CDGOZVOSWYXSKL-AERZKKPOSA-N 408.605 4.971 30 40 HJEB N#CCc1ccc(NC(=O)CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 15291059 QJQLMMADWVEIQQ-UHFFFAOYSA-N 401.310 4.841 30 40 HJEB Cc1cc(NC(=O)[C@H](C)[n+]2ccc(Cc3ccccc3)cc2)ccc1Br 29394215 BQUONBCLYTUTBH-KRWDZBQOSA-O 410.335 4.836 30 40 HJEB CSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2cccc(Cl)c2)o1 36611467 NKAFFDDMCKPTLM-SRZZPIQSSA-N 414.874 4.968 30 40 HJEB CC[C@H](C)Oc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1OC 408913442 UPYXBOSRAIEVNU-OEKFUPINSA-N 422.279 4.989 30 40 HJEB CC1=NOC(=O)/C1=C\c1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(Cl)c1 409085394 ZKRCWUZJBFLPJU-NSIKDUERSA-N 406.221 4.587 30 40 HJEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 1090841 JMBUHTPMIRAFAP-SRZZPIQSSA-N 409.294 4.874 30 40 HJEB N#C[C@@H](/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1)c1nc2ccccc2s1 9090667 AKLYPLFPXFGXIV-NUKJZCFVSA-N 417.515 4.782 30 40 HJEB CCOC(=O)Cc1ccc(-n2c(C)cc(/C=N/NCc3ccc(Cl)cc3)c2C)cc1 10118972 URGJDJIZGQRSTO-JVWAILMASA-N 423.944 4.977 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)Oc1ccccc1 13850522 WLIJDUPHQSDLSA-KRWDZBQOSA-N 408.527 4.643 30 40 HJEB CC(C)(C)/N=C1/O[C@](c2ccccc2)(C(F)(F)F)NC(=S)N1c1ccccc1 100075658 TWXHYYIZSLTJDK-GXDFBKAQSA-N 407.461 4.968 30 40 HJEB CC(C)c1ccc2c(c1)/C(=N/Nc1nc3ccccc3s1)C(=O)N2C1CSC1 223729608 VIVRIRSPCBKTIW-NMWGTECJSA-N 408.552 4.698 30 40 HJEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OC 409106213 MWRQMUGPKPNCIW-ODCIPOBUSA-N 403.744 4.730 30 40 HJEB C=C(C)CSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCC4 1247404 OUEGOQGMGKTHMO-UHFFFAOYSA-N 408.552 4.560 30 40 HJEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 2358556 WFDPSQFNOMXQRC-UHFFFAOYSA-N 418.975 4.809 30 40 HJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCc1ccc([N+](=O)[O-])cc1 3328850 WOFCHAKRWRPTCQ-UHFFFAOYSA-N 410.499 4.806 30 40 HJEB CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(-n3nncc3-c3ccccc3)cc2)cc1 5447287 ZRVOKYAANNAHCL-CXUHLZMHSA-N 408.461 4.789 30 40 HJEB Cc1cc(C(=O)CSc2nc3ccccc3n2CCC#N)c(C)n1CC(F)(F)F 9493392 LLYQAOLXVNKFKK-UHFFFAOYSA-N 420.460 4.906 30 40 HJEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3c(F)cccc3Cl)c2)c1 12777275 KKTKYLYKDXGLQT-UHFFFAOYSA-N 407.828 4.918 30 40 HJEB Cc1cccc(CN2c3ccccc3C(=O)/C(=C\Nc3ccc(F)cc3)S2(=O)=O)c1 20132779 AAUPQFUMXKGDFU-HYARGMPZSA-N 422.481 4.620 30 40 HJEB O=C(COc1ccc(/C=N\c2ccc(Br)cc2)cc1)NCc1ccccc1 100055552 JSZPGQYGZJJJCL-OYKKKHCWSA-N 423.310 4.895 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccccc1F 107696907 ZGGMYQAIEBCMJT-UHFFFAOYSA-N 420.872 4.794 30 40 HJEB C=CCN(c1ccc(OC2CCCC2)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 224661416 UHBSPQIYZLJFFQ-UHFFFAOYSA-N 401.528 4.706 30 40 HJEB CCOC(=O)c1ccc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)cc1 408738303 JVDRCORHIWLBJV-YVLHZVERSA-N 400.887 4.717 30 40 HJEB CC(C)c1ccc([C@@H]2C3=C(N=C4C2=C(O)N(C)C(=O)N4C)c2ccccc2C3=O)cc1 1261935 YJOTYNZUFSLNEY-GOSISDBHSA-N 413.477 4.680 30 40 HJEB CCOc1ccc2cc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c(Cl)nc2c1 1305202 JVBCOPFUZSCUDH-AFUMVMLFSA-N 420.900 4.835 30 40 HJEB Cc1ccnc(S/C(=N\c2cc([N+](=O)[O-])ccc2C)c2cccc([N+](=O)[O-])c2)n1 4866374 QWTMTCOQMRRNJO-PYCFMQQDSA-N 409.427 4.780 30 40 HJEB O=C(Nc1sc(N/N=C/c2cccc(O)c2)nc1-c1cccs1)c1ccco1 6471660 OURPPZBYWVABSX-RGVLZGJSSA-N 410.480 4.869 30 40 HJEB C=CCOc1ccccc1/C=C1\S/C(=N\c2ccc(N(CC)CC)cc2)NC1=O 6869818 XMGGUNQZBHPVFQ-PGMHBOJBSA-N 407.539 4.989 30 40 HJEB COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)c1 9015123 MJTROVGJTJJRLK-FQEVSTJZSA-N 423.852 4.720 30 40 HJEB Sc1nnc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1ccc(Cl)cc1Cl 9292786 DHOOXYHWCSDHKW-UFFVCSGVSA-N 415.309 4.813 30 40 HJEB C=CCn1c(SCc2nc(N)c3c(C)c(C)sc3n2)nnc1-c1ccccc1 11321175 PUJRTIASUQBPNC-UHFFFAOYSA-N 408.556 4.627 30 40 HJEB CCCCCOc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)NC2=O)cc1 18122230 VVBQDYCJXSUBJG-LJQANCHMSA-N 411.527 4.504 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Cl)c2)cc1 104196935 HPRNULDNQOLRFF-HVESIFNPSA-N 410.882 4.731 30 40 HJEB CCn1cccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409308222 XQZUXUQNBXYHEP-UHFFFAOYSA-N 412.449 4.522 30 40 HJEB O=C1CSC(=S)N1/N=C\c1ccc(OCc2ccc(Cl)cc2Cl)cc1 409345994 MEKFAFXSTGORFF-ZBKNUEDVSA-N 411.335 4.767 30 40 HJEB CC1(C)CC(=O)C2=C(C1)N(c1ccccc1F)C(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1 1079516 JRNVWWZILALKAE-MRXNPFEDSA-N 408.429 4.898 30 40 HJEB O=C1NC(c2ccccc2)=C(C(=O)C(F)(F)F)[C@@H](c2ccccc2C(F)(F)F)N1 3188156 KCFLWXOCGRDGHH-OAHLLOKOSA-N 414.305 4.602 30 40 HJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC(C)C)cc1 4412612 CBPSBXKFIYDUBV-XFEAKLGESA-N 420.509 4.705 30 40 HJEB Cc1cc(C)c(C#N)c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)n1 8862317 YQBKFIBXCWXQKS-QGZVFWFLSA-N 422.535 4.695 30 40 HJEB N#Cc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 12561681 XWMSOWUENZYUSS-SQJMNOBHSA-N 409.445 4.572 30 40 HJEB COc1ccc2ccc(OC)c(/C=C3/S/C(=N/c4ccc(F)cc4)NC3=O)c2c1 18255113 ODVCYCYWKZSYNZ-UDWIEESQSA-N 408.454 4.888 30 40 HJEB CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/n1c(C)nnc1SCc1ccccc1 59489966 XFOIHNCEDNAFAC-HYARGMPZSA-N 424.530 4.515 30 40 HJEB C[C@@H]1CCc2cc(F)ccc2N1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 97944412 WDIJPLMINVGMQW-SSDOTTSWSA-N 411.239 4.962 30 40 HJEB C=CCN(c1ccc(C(=O)Nc2cccc(C)c2)cc1)S(=O)(=O)c1ccccc1 224369295 MSKKSGLQBAYAGD-UHFFFAOYSA-N 406.507 4.629 30 40 HJEB C=CCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 224875821 MGFHJLPWLBCPLI-UHFFFAOYSA-N 424.360 4.962 30 40 HJEB COc1ccc(-n2cccc2/C=N\c2ccccc2I)cc1 408852042 QLGNVDLCLFDXMP-MOSHPQCFSA-N 402.235 4.841 30 40 HJEB Cc1cc(/C=N\c2ccc(Cl)cc2O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 408858215 XSEDCDRMRPTVED-RMORIDSASA-N 412.829 4.600 30 40 HJEB Cc1ccc(C(=O)O)cc1-c1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o1 409041231 ZWICFQPQGQWQAT-VAPIAZESSA-N 412.261 4.667 30 40 HJEB O/N=C/c1cc(Br)c(OCc2ccccc2F)c(Br)c1 409055038 HSZYYKRHMMGCKY-CNHKJKLMSA-N 403.045 4.738 30 40 HJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1sccc1C 409310518 VMDBPJHFMMUWEB-NSHDSACASA-N 404.333 4.925 30 40 HJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OC 1531383103 XKOCUIXMVUOZCR-AFUMVMLFSA-N 419.868 4.616 30 40 HJEB CCCCC(=O)O/N=C1\C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21 3064332 BPBDKPHREGMLNG-NMWGTECJSA-N 405.281 4.978 30 40 HJEB CC(=O)Nc1ccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1 3283663 DATATWOLJGBVDU-LSFURLLWSA-N 414.840 4.638 30 40 HJEB C=CCn1c(SCc2ccccc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1 4777267 KNTAIDSJRRMREE-OAHLLOKOSA-N 412.946 4.901 30 40 HJEB COc1cc(C#N)ccc1OCC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 6590870 FKNXWVHAJOKVDX-FQEVSTJZSA-N 416.502 4.826 30 40 HJEB C=CCOc1ccc(/C=C2/S/C(=N\c3cccc(Cl)c3)NC2=O)cc1OC 6641934 LKWJBVNWXYYXQD-WOJGMQOQSA-N 400.887 4.805 30 40 HJEB COc1ccc(Br)c2c1/C(=N/OC(=O)c1ccccc1SC)CC2 8115815 INWVQNRYYAKKGU-XSFVSMFZSA-N 406.301 4.687 30 40 HJEB COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]2)C2(CCCCC2)Cc2ccccc2-3)cc1 9172461 KFOVPQKZZGBOCL-WGOQTCKBSA-N 414.509 4.650 30 40 HJEB C=CCn1c(SCC(=O)c2ccc[nH]2)nc2scc(-c3ccc(C)cc3)c2c1=O 9377869 WNMQWCRRSGFKRE-UHFFFAOYSA-N 421.547 4.923 30 40 HJEB COc1ccc(COc2ccc3c(c2)O/C(=C\c2ccc4c(c2)OCO4)C3=O)cc1 9530428 ZCDBGXNBZUDOBY-KSEXSDGBSA-N 402.402 4.619 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)C2=O)c1ccc2c(c1)OCO2 12662831 RFXCCLKEWUQNCI-KACMKLLYSA-N 412.397 4.807 30 40 HJEB biogenic Cc1ccc(/N=C2/NC(=O)[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)cc1C 17085378 NMEPPSPSGYTKAV-MRXNPFEDSA-N 421.444 4.570 30 40 HJEB COc1ccc(CN/N=C/c2cn(Cc3ccc(C#N)cc3)c3ccccc23)cc1OC 20196626 LHGYIZKPLRHEIL-MUFRIFMGSA-N 424.504 4.702 30 40 HJEB C=CCN1c2ccc(C(=O)Nc3ccccc3Cl)cc2-c2ccccc2S1(=O)=O 33271890 FMLXZRUGGGVZIQ-UHFFFAOYSA-N 424.909 4.954 30 40 HJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102540255 XZSGDJRUOGHCJY-WOOAAIBNSA-N 422.481 4.834 30 40 HJEB C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1Cl 408527398 AJMGXKNGHFBVQV-WJDWOHSUSA-N 403.290 4.897 30 40 HJEB C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)cc1 408606657 LHPWHPRDFPVJSF-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB C=CCc1cc(/C=C2\C(=O)ON=C2C)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 409085610 CBGQCGZWQPNNRQ-NDENLUEZSA-N 422.437 4.617 30 40 HJEB C=CCc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(OC)c1O 409145829 RARLIIZTEIXIFJ-HMMYKYKNSA-N 409.507 4.798 30 40 HJEB C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC(C)C 2796160 XCGHYDJAAMSQJU-QFIPXVFZSA-N 409.526 4.807 30 40 HJEB COc1cccc([C@@H]2CC(=O)N(c3cc(C)cc(C)c3)C3=C2C(=O)CCC3)c1OC 4944958 CBKFXKWKGARDSZ-IBGZPJMESA-N 405.494 4.848 30 40 HJEB CC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(Br)cc2)NC(=O)N1 5517298 FSTWDKBRNBVRNM-MRXNPFEDSA-N 405.679 4.613 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(F)cc2)no1 13553057 XWLBXPFPILLSRN-FQEVSTJZSA-N 418.380 4.651 30 40 HJEB Cc1ccccc1/C=C1\Oc2cc(OCC(=O)OCc3ccccc3)ccc2C1=O 13681444 OMRNMWMWKUQQBY-QRVIBDJDSA-N 400.430 4.733 30 40 HJEB CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN([C@H](C#N)c2ccccc2)CC1 72308152 TVWBYTRQXYSTAU-XMMPIXPASA-N 418.585 4.754 30 40 HJEB Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c2ccccc21 101027059 JZVMMZVXHKJBEB-PQNZJQELSA-N 423.516 4.529 30 40 HJEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1OC 409031525 HDKLTONHEUIFMZ-ATVHPVEESA-N 414.914 4.518 30 40 HJEB CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(OC)cc2cc1C#N 1354573 HVRYRIJFAGQHLM-UHFFFAOYSA-N 405.523 4.971 30 40 HJEB C=C(C)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCCC4 2361859 XUPTWUGQCKXBFI-UHFFFAOYSA-N 408.552 4.642 30 40 HJEB C=CCn1c(SCc2ccccc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1 4777266 KNTAIDSJRRMREE-HNNXBMFYSA-N 412.946 4.901 30 40 HJEB Cc1ccccc1N1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCCC3)CC1 5248935 RXSZNQQBAZMKQV-UHFFFAOYSA-N 421.548 4.873 30 40 HJEB COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2C)cc1OC 5485352 ADMAXUBGHCJNKM-HNNXBMFYSA-N 420.509 4.808 30 40 HJEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(F)c2)C3=O)cc1OC 9191641 WBESLKFYVZWVSH-JJFYIABZSA-N 420.392 4.678 30 40 HJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nc2ccsc2c1=O 11271106 QOBOEYHWLVPMHV-UHFFFAOYSA-N 419.959 4.645 30 40 HJEB N#Cc1c(NC(=O)c2cc3nccc(-c4cccs4)n3n2)sc2c1CCCC2 13644579 KZGYSKJQXYPTQU-UHFFFAOYSA-N 405.508 4.522 30 40 HJEB C=CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC 17093967 KJBZGHBZCSVSBU-RERTVAKNSA-N 424.522 4.510 30 40 HJEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)C2CCC2)C1 19235459 VSTPTHOVTUQEPZ-HHHXNRCGSA-N 416.565 4.526 30 40 HJEB N#Cc1cccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)c1 32984236 JZPQEGAGQJBXQL-UHFFFAOYSA-N 420.877 4.861 30 40 HJEB C[C@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCCC#N 102815968 RYDKGMKMAJPXRL-VQHPVUNQSA-N 400.523 4.999 30 40 HJEB C#CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccc(F)cc2Cl)c(OC)c1 226336704 PRRVDNMALILYGU-QPJJXVBHSA-N 409.240 4.910 30 40 HJEB C=CCn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(S(=O)(=O)O)cc1 254447378 BULWOPROMRZMFM-UHFFFAOYSA-N 406.916 4.535 30 40 HJEB COC(=O)c1ccc(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn23)cc1 408720965 HNZWRPGHWOMPKO-SSDVNMTOSA-N 424.254 4.894 30 40 HJEB O=S(=O)(Oc1ccc(/C=N/c2ccccc2)cc1Br)c1ccccc1 409208842 DQCANSGMDJQXJI-KGENOOAVSA-N 416.296 4.967 30 40 HJEB COc1ccc(/N=C\c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)cn1 409385257 IUAXNSLLSHDVQL-KSEXSDGBSA-N 409.511 4.887 30 40 HJEB O=C(Nc1ccc(C(F)(F)F)nn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 541060670 MDQVRDAVSBFOCO-UHFFFAOYSA-N 403.204 4.785 30 40 HJEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc4ccccc34)c2C)C(O)=NC1=S 1092470 QHPVSNCJYFPHAD-XSFVSMFZSA-N 415.518 4.900 30 40 HJEB C(=N/N1CCOCC1)\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 3249598 KTGBTYGVQXCEOX-NLRVBDNBSA-N 402.494 4.511 30 40 HJEB C=CCN1C[C@H](c2nc3ccccc3n2CCCOc2ccc(C)cc2C)CC1=O 4910355 ZGNGCGXFIYXRRM-HXUWFJFHSA-N 403.526 4.624 30 40 HJEB N#CCSc1ccccc1NC(=O)CN1CCC[C@@H]1c1nc2ccccc2s1 7909102 JZXFFUOLXSXIJS-QGZVFWFLSA-N 408.552 4.688 30 40 HJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCC#N 8362878 HFJHBABBSLEZLW-NVTWWLNUSA-N 407.495 4.530 30 40 HJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1 9375228 BYUMOCUUBFAQMY-SFHVURJKSA-N 420.292 4.608 30 40 HJEB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)/C=C/c3ccco3)c3cc(Cl)ccc32)cc1 10059535 JAZAQFKPBXSSBB-HBRDYDSTSA-N 421.880 4.648 30 40 HJEB CC[C@@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H](O5)[C@@H]4C3=O)c2C#N)cc1 17092310 OJTVFWALLWSIAH-RPNQGNMVSA-N 420.534 4.776 30 40 HJEB C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)CC(C)C)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@@H]2[C@@H]3C1(C)C 100062342 SCDIIKOGQOUENK-ICWIPRNHSA-N 416.558 4.650 30 40 HJEB biogenic,in-vitro COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccc2)cc1 100342923 PFWSAMONBAYKQY-JBCNATCCSA-N 419.864 4.975 30 40 HJEB Cc1noc(C)c1CSCC(=O)N1C[C@H](C)S/C1=N/c1ccc(Cl)cc1 103028814 SQMKCKSDMZAUMD-YYJQLICNSA-N 409.964 4.830 30 40 HJEB C=C(C)COc1cccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 219784827 JBBJKYAPYKMWKH-UHFFFAOYSA-N 404.432 4.623 30 40 HJEB C=CCOc1c(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cccc1OC 408532154 NKIWLSLEPFBIJE-GZTJUZNOSA-N 401.484 4.805 30 40 HJEB CCOC(=O)c1ccc(/N=C/c2ccccc2OCc2ccc(C(=O)O)cc2)cc1 408842796 BMFFTBOWRJFNFV-MFKUBSTISA-N 403.434 4.891 30 40 HJEB Cc1cccc(C)c1OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]c2ccccc12 716059 AZPWNSJYJPJNGC-RWPZCVJISA-N 422.488 4.956 30 40 HJEB C=CCSc1nnc2c(n1)O[C@H](c1cccs1)N(C(=O)CC)c1ccccc1-2 3637602 LAOARMZZYNMPFE-LJQANCHMSA-N 410.524 4.712 30 40 HJEB Cn1cc(/C=C2/Oc3c(ccc(O)c3CN3CCCCCC3)C2=O)c2ccccc21 20650465 QQQRMOCVPMLHGQ-OEAKJJBVSA-N 402.494 4.876 30 40 HJEB CCSc1nc2n(n1)[C@@H](c1ccc(N(CC)CC)cc1)C1=C(C[C@@H](C)CC1=O)N2 22608464 JOJIMGWJKSSTAF-VLIAUNLRSA-N 411.575 4.504 30 40 HJEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)Cc3c[nH]c4ccccc34)c2)c1 24747309 KKVPNOZTHYXQCE-UHFFFAOYSA-N 408.457 4.536 30 40 HJEB N#C[C@H](/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1)c1nc2ccccc2s1 58119453 AKLYPLFPXFGXIV-IQWWUADYSA-N 417.515 4.782 30 40 HJEB COc1cccc(C(=O)/C(=C/c2ccc(OC)c(Br)c2)c2ncc[nH]2)c1 97001176 GTXDAOFOJKGHIS-YBEGLDIGSA-N 413.271 4.613 30 40 HJEB O=S(=O)(OC1=CCCCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 104189980 HLIGCACEVBSZEY-UHFFFAOYSA-N 408.282 4.997 30 40 HJEB C=CCc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc(OC)c1O 408871956 IHZVFBGCMDRDRF-WQRHYEAKSA-N 414.914 4.983 30 40 HJEB COCc1cc(C)nc(N/N=C/c2cc(C)n(-c3ccccc3Cl)c2C)c1C#N 409063629 AJVAWONOHMVNNH-BRJLIKDPSA-N 407.905 4.915 30 40 HJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)cc1 4905368 KSLKQKGWJPEFNR-GOSISDBHSA-N 419.930 4.795 30 40 HJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C)cc1C 5869429 YFLHKWMNYFSYPA-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccnc3)[C@@H]2c2ccccc2Cl)cc1 6245002 UGPURQDPLJVCAG-HXUWFJFHSA-N 404.853 4.826 30 40 HJEB Cc1nc2nc(C/C(O)=N/c3ccccc3)nn2c(C)c1Cc1ccccc1Cl 9306621 CUTKPWUNGSINQS-UHFFFAOYSA-N 405.889 4.816 30 40 HJEB C#Cc1cccc(NCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c1 12606935 DZAFOICBQALYFR-NRFANRHFSA-N 403.869 4.704 30 40 HJEB Cc1ccccc1[C@H]1C2=C(Nc3nc(N4CCCCC4)nc(N)c31)c1ccccc1C2=O 13637475 AGVXGFDMIRLYBH-IBGZPJMESA-N 423.520 4.523 30 40 HJEB CCCCCNc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(C)cc1 32828647 GADIGZKNWYEGAB-FQEVSTJZSA-N 408.527 4.579 30 40 HJEB C=CCN1c2ccc(C(=O)N[C@H](C)c3ccccc3)cc2-c2ccccc2S1(=O)=O 33271877 REAABSMXHLCDQM-QGZVFWFLSA-N 418.518 4.539 30 40 HJEB C=CCN(Cc1ccc(C(=O)Nc2ccccc2C)cc1)S(=O)(=O)c1ccccc1 224468859 YTWRUDDPHFLGKB-UHFFFAOYSA-N 420.534 4.624 30 40 HJEB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3cccc(Cl)c3)o2)cc1C 408773795 XITMYMDDGDACDN-WYMPLXKRSA-N 409.873 4.555 30 40 HJEB CCCN1C(=O)[C@H](Cc2ccc(OC)c(C)c2)S/C1=N/c1ccc(OCC)cc1 409141813 BXDFMUJIGHCMLK-ZGBROZEESA-N 412.555 4.987 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OC(=O)C4CCCCC4)ccc3C2=O)c(OC)c1 2103188 VDTBRCQVOCFMNX-UUYOSTAYSA-N 408.450 4.806 30 40 HJEB biogenic C=CCOc1ccccc1/C=N/N=C1/NC(=O)[C@H](Cc2ccc(CCCC)cc2)S1 6635961 RVHBHFMYUGJNIK-ALAMRGAJSA-N 421.566 4.758 30 40 HJEB N/C(=N\C(=O)[C@@H](Sc1ccccc1)c1ccccc1)Nc1nc2ccccc2o1 6898920 BUXBZRVLPIWOPU-IBGZPJMESA-N 402.479 4.615 30 40 HJEB CC1(C)Cc2c(C#N)c(OCC(=O)c3ccc(Cl)cc3)nc(-c3ccoc3)c2CO1 38139259 KLWWRXKSRDPXBI-UHFFFAOYSA-N 422.868 4.980 30 40 HJEB aggregator N#Cc1ccc(OCc2cccc(Br)c2)c(I)c1 226325993 LSTBCHYAVPJRGI-UHFFFAOYSA-N 414.040 4.504 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccccc2)c1C 408790172 UNXQKSJQRHJQRY-HSZRJFAPSA-N 424.500 4.836 30 40 HJEB O=[N+]([O-])c1ccc(COc2ccccc2/C=N/c2ccc(N3CCOCC3)cc2)cc1 408930741 BLAYNAIKQHWTQN-KOEQRZSOSA-N 417.465 4.761 30 40 HJEB CCN1C(=O)/C(=C\c2cc(Cl)ccc2OC)S/C1=N\c1cccc(C(=O)O)c1 409051820 FEPNHTWLYPUMIF-SLHJDRLVSA-N 416.886 4.671 30 40 HJEB Cc1cc(-c2csc(NC(=O)c3ccc(C#N)cc3)n2)c(C)n1Cc1ccco1 3438603 HKTYKQWIXJSDQM-UHFFFAOYSA-N 402.479 4.994 30 40 HJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc(C)cc2)C2=C(C[C@H](C)CC2=O)N1 4944101 SZSXSJRSDYAIGH-QMHKHESXSA-N 401.510 4.551 30 40 HJEB C(\CCc1ccccc1)=N/N=c1\[nH][nH]/c(=N\N=C\CCc2ccccc2)c2ccccc12 4946373 LXOFTDWIFKLDTK-MKYUKRCKSA-N 422.536 4.535 30 40 HJEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(C(C)C)c(OC)cc3C)C2=O)s1 5988025 DITGWRQDYVDFMJ-TXCNGVLFSA-N 401.557 4.959 30 40 HJEB Cc1ccc(C)c(NC(=O)C[C@H]2S/C(=N\c3ccccc3C(F)(F)F)NC2=O)c1 21132268 LYYYKSUCIYRWBY-MRXNPFEDSA-N 421.444 4.570 30 40 HJEB Cc1ccc(C(=O)Nc2ncc(Cc3ccc(C#N)cc3C(F)(F)F)s2)cn1 40110810 KVKKHDTXIZLDET-UHFFFAOYSA-N 402.401 4.580 30 40 HJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)s1 102803857 YIKMGGFYGJEZGB-WOOAAIBNSA-N 419.506 4.596 30 40 HJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)s1 409324775 VMLLALJYBSKREK-UHFFFAOYSA-N 410.724 4.709 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccc(Cl)cc1 2443852 CVLKFIDAJFEUCI-UHFFFAOYSA-N 420.872 4.794 30 40 HJEB COCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)S/C1=N\c1ccccc1 4688388 JVMCOVPPDFEQQE-LWAHSQQZSA-N 407.539 4.537 30 40 HJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](C)CC2=O)N1 4944117 SCMBWRFDBGRFCN-YEJXKQKISA-N 407.901 4.588 30 40 HJEB N#Cc1c(SCC(N)=O)nc2c(c1-c1cccs1)CC/C2=C\c1cccs1 5571815 CPVLGXNPIFRHAS-FMIVXFBMSA-N 409.561 4.807 30 40 HJEB C=CCn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1ccccc1OC 6077408 XCFCYZZECARZCG-UHFFFAOYSA-N 405.932 4.830 30 40 HJEB COCCN1C(=O)/C(=C/c2c(C)n(C)c3ccccc23)S/C1=N\c1ccccc1 6275630 VWSOKUKQOXRTRU-YACCPEJUSA-N 405.523 4.737 30 40 HJEB Cc1c(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(O)n2c(nc3ccccc32)c1C#N 6412480 CHEMNDREINYRLJ-AUEPDCJTSA-N 405.801 4.685 30 40 HJEB C=CCn1c(S[C@H](C#N)Cc2ccc(C)cc2)nnc1[C@H]1COc2ccccc2O1 6850926 AAFKQKSJJDONHU-GHTZIAJQSA-N 418.522 4.512 30 40 HJEB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1ccc(O)cc1 12549275 CBHPJBWKGKUYPH-XYOKQWHBSA-N 424.456 4.912 30 40 HJEB COc1cccc(C(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)c1 16956042 MNCIXUFZMWRIPP-UHFFFAOYSA-N 402.301 4.587 30 40 HJEB COc1ccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)cc1 32984257 LVQFFICNUUCAMG-UHFFFAOYSA-N 419.502 4.962 30 40 HJEB CCOc1ccc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccc(F)cc32)cc1 32984328 BXUHOMGDSCSYKM-UHFFFAOYSA-N 423.465 4.874 30 40 HJEB CCN1C(=O)/C(=C\c2c(C)[nH]c3ccccc23)S/C1=N\c1ccc(C(=O)O)cc1 38183561 DCOLKNUKTDLHNG-RVFNTIOESA-N 405.479 4.798 30 40 HJEB Cc1ccc(O)c(S(=O)(=O)Nc2ccc([C@@H](C#N)c3ccccc3)c(Cl)c2)c1 78698584 ZMGYPPRVOKQKBX-SFHVURJKSA-N 412.898 4.810 30 40 HJEB C/N=C1/S/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc23)C(=O)N1C 408930368 WDAQNIJXKRSCRM-SYSYQHCJSA-N 413.502 4.822 30 40 HJEB CC1=NOC(=O)/C1=C/c1ccc(OCc2cc(C)cc(C)c2)c(Br)c1 408939550 NACVWWBODLTFEL-RQZCQDPDSA-N 400.272 4.961 30 40 HJEB O=[N+]([O-])c1ccc(/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 409087989 DIEHVPVMLBCECI-UDWIEESQSA-N 408.326 4.954 30 40 HJEB CN(C)c1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1 409280295 IZFVWXCOIUFNMN-UHFFFAOYSA-N 408.461 4.758 30 40 HJEB Cc1ccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1I 647458 HQVHDUBRXMQLBF-CAOOACKPSA-N 400.603 4.912 30 40 HJEB CCOC(=O)c1ccc(/N=C2/C(=O)N3c4c2cc(OC)cc4[C@H](C)CC3(C)C)cc1 1411214 IKZVKFZGIZOSAY-RUPJRZHISA-N 406.482 4.625 30 40 HJEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1 2221045 PUVPFAPGCMJRQN-UHFFFAOYSA-N 404.948 4.501 30 40 HJEB COc1ccc(N(Cc2ccccc2C#N)S(=O)(=O)c2cc(C)ccc2C)cc1 2646131 JYVKSUNEPOIVNR-UHFFFAOYSA-N 406.507 4.579 30 40 HJEB CCc1cc(SCC(=O)Nc2ccccc2F)n2c(nc3ccccc32)c1C#N 3336315 QWVVRICFIGKVJF-UHFFFAOYSA-N 404.470 4.791 30 40 HJEB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc4ccccc4c3)c2C#N)C1 4280354 GKJQBXDDZHWBRM-UHFFFAOYSA-N 405.479 4.540 30 40 HJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccs2)sc1C 9271676 RRSMAMHOMXEAKB-MRXNPFEDSA-N 414.483 4.743 30 40 HJEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccc(Br)c1 9496370 DZUMNECVZVCWLP-LJQANCHMSA-N 424.298 4.817 30 40 HJEB O=C1CCCC2=C1[C@@H](c1ccc(Br)s1)c1cc3c(cc1N2)OCO3 18196685 LODRSEYFELPSBX-QGZVFWFLSA-N 404.285 4.804 30 40 HJEB CCc1ccc([C@@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCCCC2)cc1 35672619 FMHNIFMLCFYQHM-JOCHJYFZSA-N 401.514 4.810 30 40 HJEB COCc1cc(C)nc(N/N=C/c2cc(C)n(-c3cccc(Cl)c3)c2C)c1C#N 59640812 HKOBRIMGCPDVOC-BRJLIKDPSA-N 407.905 4.915 30 40 HJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102540249 XZSGDJRUOGHCJY-LFVOPCPISA-N 422.481 4.834 30 40 HJEB CC/N=C1/S/C(=C/c2ccc(O[C@H](C)CC)c(Br)c2)C(=O)N1CC 408931749 PSSYELORDUOFLC-AHAYOKOZSA-N 411.365 4.939 30 40 HJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc(OCc3cccc4ccccc34)c1)[C@H]1C=C[C@H]2C1 409146010 PRBVLBLKCNURLA-AZYSNENPSA-N 422.484 4.560 30 40 HJEB COc1ccc(-n2c(C)cc(/C=N/c3sc4c(c3C#N)CCN(C)C4)c2C)cc1 409207793 ABBGGLSYBPEEFO-DHRITJCHSA-N 404.539 4.774 30 40 HJEB Cc1cccc(C)c1/N=C1\S[C@@H](CC(=O)Nc2ccccc2F)C(=O)N1C1CC1 3591222 PTZQJRPTBHIGRH-FGGSVNHKSA-N 411.502 4.565 30 40 HJEB O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1cccc2ccccc12 4704606 CJYSELNKWSUAPH-UHFFFAOYSA-N 400.459 4.842 30 40 HJEB C=CCn1c(SCc2cc(=O)oc3cc(CC)ccc23)nnc1-c1ccoc1C 6911443 JOZXFEMTLJYQED-UHFFFAOYSA-N 407.495 4.994 30 40 HJEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C)c(Cl)c3)c2C)C(C(=O)OC)=C1C 14009530 SBCWABSUZDNDBP-NDENLUEZSA-N 424.928 4.915 30 40 HJEB O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccc(-c3ccccc3)cc1)n1nnnc1N2 18200958 RHVCJXAIWXDMCW-BWKNWUBXSA-N 419.488 4.756 30 40 HJEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102861138 MBUBJBDGLAXOFV-YDJIHCHBSA-N 422.868 4.825 30 40 HJEB COc1ccccc1/N=N\C(=N/Nc1ccccc1OC)C(=O)Nc1ccccc1 104191509 BOTYLIAGVOSWOZ-XMHXSSCDSA-N 403.442 4.852 30 40 HJEB C=CCOc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1 224766951 AOWCSFBKIXYFRH-PGMHBOJBSA-N 404.491 4.723 30 40 HJEB O=C(NCc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)o1)C(=O)Nc1ccccc1 408790592 QGJHIYJRBWTVEI-FOKLQQMPSA-N 416.264 4.592 30 40 HJEB COc1cc(Br)cc(/C=N\Nc2ccc(C(F)(F)F)cc2)c1OC 408934023 KTCXOJMKKLAMRN-NKVSQWTQSA-N 403.198 4.931 30 40 HJEB Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3cccc4[nH]ccc34)CC2)n1 585295259 RXVHGZAHWGXXTB-UHFFFAOYSA-N 423.524 4.656 30 40 HJEB N#Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2cccs2)N3)cc1 999022 FITXCLRWDSMQLY-XJKSGUPXSA-N 417.416 4.729 30 40 HJEB CCS(=O)(=O)CCSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 5249581 NIPRYOZJQUDXFI-UHFFFAOYSA-N 408.548 4.814 30 40 HJEB Cc1ccc(/N=C2/NC(=O)[C@@H](CC(=O)Nc3cc(Cl)ccc3C)S2)cc1C 5532401 ULZJVFMKKKGVCW-QGZVFWFLSA-N 401.919 4.513 30 40 HJEB C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)Nc2ccccc2F)cc1OC 10412402 KJFAMLRTUYUCAW-GOSISDBHSA-N 414.477 4.612 30 40 HJEB COc1cc2c(cc1OC)/C(=C/C(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)NCC2 13576819 DQSCMMQIZDKXHG-ZSAINHDTSA-N 422.308 4.534 30 40 HJEB Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)OCc1cn2ccccc2c1C#N 14852730 HSTNRVCDMWHUEG-ZHACJKMWSA-N 416.868 4.715 30 40 HJEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(Cl)c2)[C@@H]1c1ccc(F)cc1 16741377 OCFBEPOCAZNAMO-IBGZPJMESA-N 415.848 4.642 30 40 HJEB C=CCN(Cc1cccs1)C(=O)c1cc(C)nc2c1cnn2Cc1cccs1 32909608 DFBMXWSFTJYXBK-UHFFFAOYSA-N 408.552 4.739 30 40 HJEB C=CCN1c2ccc(C(=O)Nc3ccc(C)cc3C)cc2-c2ccccc2S1(=O)=O 33271883 XBCCPQOJFIEAJQ-UHFFFAOYSA-N 418.518 4.917 30 40 HJEB C#CCn1cc(CN2CCC[C@H](c3ccnc4nc5ccccc5n34)C2)c2ccccc21 57740229 OCAMOUVNEYGZRB-FQEVSTJZSA-N 419.532 4.850 30 40 HJEB CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2ccc([N+](=O)[O-])s2)C(=O)C1 100004704 ISPZZBBUWYDOMS-IBGZPJMESA-N 419.499 4.516 30 40 HJEB Cc1cc(Cl)ccc1/N=C1/S[C@H](CC(=O)Nc2cccc(C)c2C)C(=O)N1C 101649894 MLHUWQHYZGKTKU-JQBIEYAESA-N 415.946 4.855 30 40 HJEB CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(N(C)C)cc1 102801505 IJZSJTMMSZJESY-HOGKFDNTSA-N 406.526 4.755 30 40 HJEB Cc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1 102802808 RXGDJSSIZCZDSC-JBCNATCCSA-N 414.417 4.664 30 40 HJEB C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 123390912 VUQQWUYFYNKCKW-UZZVPUAOSA-N 400.559 4.896 30 40 HJEB COc1cc(-c2nc3ccccn3c2/N=C/c2cc3c(cc2Cl)OCO3)ccc1O 408735997 ZLBNQCNQYGDBFZ-BHGWPJFGSA-N 421.840 4.848 30 40 HJEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC=C)C2=O)cc1OCC 409100874 XBJHUPBQBVZMKF-RVDMUPIBSA-N 424.316 4.635 30 40 HJEB N=C(N/N=C/c1ccc(Cl)c(Cl)c1)N/N=C/c1ccc(Cl)c(Cl)c1 5567611 WMAOILQEGPYXGP-KVJLFNRQSA-N 403.100 4.782 30 40 HJEB COc1ccc2c(-c3ccccc3)cc(SCC(=O)NC3(C#N)CCCC3)nc2c1 8132040 OMAUZMSMUMDLJG-UHFFFAOYSA-N 417.534 4.955 30 40 HJEB COc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1 8821078 FIDHKBULSKTILM-XDHOZWIPSA-N 421.434 4.755 30 40 HJEB CC(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O 8991972 FJMYWTRGYDMMOX-WSVATBPTSA-N 407.249 4.940 30 40 HJEB CCN1C(=O)[C@@H](CC(=O)Nc2c(C)cccc2C)S/C1=N\c1ccc(C)c(C)c1 17242280 SRSXIQRZQUBNKW-QNBCRBJRSA-N 409.555 4.900 30 40 HJEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 18209852 CZTBDPLTXGRZAB-SFHVURJKSA-N 412.283 4.522 30 40 HJEB CCCCCCCCCCCNC(=O)c1c(O)c2cc(OC)c(OC)cc2[nH]c1=O 70673750 KKAKVHZDCNKTQY-UHFFFAOYSA-N 418.534 4.512 30 40 HJEB biogenic COCC/N=c1/scc(-c2cccs2)n1/N=C/c1c(O)ccc2ccccc12 103459391 OTBDYBFTSQUKNC-XYHPYLCDSA-N 409.536 4.566 30 40 HJEB C=CCN(c1cccc(C(=O)OCC)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 224943522 QYIDPSKWIDGRJN-UHFFFAOYSA-N 414.310 4.551 30 40 HJEB CCN1C(=O)/C(=C\c2ccc(OCC#N)c(OC)c2)S/C1=N\c1ccc(C)cc1 408910734 XWPPTBFVOCHBBK-NVTWWLNUSA-N 407.495 4.530 30 40 HJEB CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccccc2)c1 1019958 WSIAWOBYHGAOIR-QFIPXVFZSA-N 417.461 4.765 30 40 HJEB O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(c2ccccc2)/C(=N/c2ccccc2)S1 1101367 FAYIEUBOGUIBAG-HZYJKNPPSA-N 419.481 4.991 30 40 HJEB Cc1cc(C(=O)CSc2nc3ccccc3n2CCC#N)c(C)n1C[C@H]1CCCO1 3279529 CXVIIFYRAZNCKC-GOSISDBHSA-N 422.554 4.522 30 40 HJEB CCCC(=O)C1=C(c2ccc(C)c(C)c2)N(C(=O)CCC)n2c(CC)nnc2S1 4518314 FLESBIYVYVRYOM-UHFFFAOYSA-N 412.559 4.566 30 40 HJEB CCOc1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc(Cl)c1O 4664291 WLIXETYNUYQEBF-XAEZOWLJSA-N 418.902 4.687 30 40 HJEB Cc1c(C(=O)N2CCCCC2)sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1C#N 5007089 CWSOFEAEACJNPX-UHFFFAOYSA-N 411.571 4.709 30 40 HJEB COc1cccc(COc2ccc3c(c2)O/C(=C\c2cc(OC)ccc2OC)C3=O)c1 5960650 NRXNEDWIPIVBBZ-CFRMEGHHSA-N 418.445 4.908 30 40 HJEB biogenic Cc1ccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3cccc(Cl)c3C)S2)cc1C 7883354 BIRGJNTVXRHWNB-KRWDZBQOSA-N 401.919 4.513 30 40 HJEB Cc1cccc(N/C=C2\C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)c1C 20558896 NCLLUWVEIIQXPL-HZHRSRAPSA-N 418.518 4.790 30 40 HJEB Cc1cc(C)c2nc(NCCCNC(=O)C34CC5CC(CC(C5)C3)C4)c(C#N)cc2c1 35313081 XMWQGVIBCPJSBS-UHFFFAOYSA-N 416.569 4.858 30 40 HJEB C#CCNC(=O)c1ccccc1NC(=O)CSC(c1ccccc1)c1ccccc1 58357099 RBUMBNQHRFJWLM-UHFFFAOYSA-N 414.530 4.511 30 40 HJEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@@H]1[C@@H](c1ccccc1)C(C#N)C#N 100006182 PNDYBHBJLRGCNV-SFTDATJTSA-N 411.490 4.596 30 40 HJEB CO/N=C/C(=C/Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)[N+](=O)[O-] 100915350 VBMGCZFGHLVJDL-XNSNWGIXSA-N 416.743 4.708 30 40 HJEB O=C(C[C@H]1S/C(=N/c2ccccc2)N(Cc2ccco2)C1=O)Nc1ccc(F)cc1 105757114 QDAAORIHLYDHDU-FOFUNRBPSA-N 423.469 4.579 30 40 HJEB CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@H]3C[C@H](OC(C)=O)CC[C@@]32C)[C@@H]2CC=C(C(C)=O)[C@@]12C 123410213 UCOLWRRHMWHIQI-MQPYMHQLSA-N 416.558 4.628 30 40 HJEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 408694052 AFBUZBIRWRBDIE-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB N#Cc1cc(Oc2ccc(NC(=O)c3cccc(Oc4cnccn4)c3)cc2)ccn1 581282964 QZNLTHAUGBYBES-UHFFFAOYSA-N 409.405 4.580 30 40 HJEB CN(C)c1ccc(CN2CCCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)cc1 585295127 MRKZSYSJRWPLEQ-NRFANRHFSA-N 418.570 4.947 30 40 HJEB CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2C(F)(F)F)C[C@H]1c1ccccc1 1079973 SKBWNLSKIXYEJF-JXFKEZNVSA-N 403.400 4.937 30 40 HJEB C=CCSc1nnc2n(CC=C)c3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3 2403932 RXKHPNJQOZXVEK-UHFFFAOYSA-N 418.566 4.780 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccccc1Cl 2446059 GLZSEWASALCOEH-UHFFFAOYSA-N 402.882 4.654 30 40 HJEB COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2ccc3c(c2)OCO3)ccc1O 2476572 SDNIANLBBCHHOZ-WYMPLXKRSA-N 401.422 4.503 30 40 HJEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3cccn3-c3cccc(C(=O)O)c3)S2)cc1C 5532361 QSWGNXLABLKGBE-MOSHPQCFSA-N 417.490 4.684 30 40 HJEB CN(C)c1nc(N/N=C/c2ccc(Cl)cc2Cl)nc(Nc2ccc(F)cc2)n1 6878723 CXHQRIGBXOFEFZ-LSHDLFTRSA-N 420.279 4.573 30 40 HJEB N#Cc1ccccc1Sc1ccccc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 7983907 OBUGMWDRYNWQEN-OAQYLSRUSA-N 413.546 4.714 30 40 HJEB COc1cc(/C=C/c2nc(C#N)c(N[C@H](C)c3ccccc3)o2)cc(OC)c1OC 8535358 IEBHLILFKVHTRB-AUECHBEKSA-N 405.454 4.916 30 40 HJEB Cc1ccc(-c2nc(SCC(=O)Nc3cccc(Cl)c3C)nc(O)c2C#N)cc1 9042098 BXUMNCRXXIANBS-UHFFFAOYSA-N 424.913 4.722 30 40 HJEB FC(F)(F)c1ccc(/C=N/n2c(S)nnc2-c2cc(-c3ccccc3)n[nH]2)cc1 9292534 MIOATUYRMZNLJD-FOKLQQMPSA-N 414.416 4.525 30 40 HJEB COc1cccc(-c2csc(/C(C#N)=N\Nc3ccc(Br)cc3)n2)c1 13648534 JVQZDUNSSVMRFK-KQWNVCNZSA-N 413.300 4.921 30 40 HJEB COc1ccc(N2C(=O)C[C@H](c3ccc([N+](=O)[O-])cc3)C3=C2CC(C)(C)CC3=O)cc1 1062059 HNSASPUYXOLIEB-LJQANCHMSA-N 420.465 4.767 30 40 HJEB Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)c2c(C)c(C)sc2n1 5428829 NZSXWSGRUVLJBY-UHFFFAOYSA-N 414.581 4.769 30 40 HJEB C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)c1 16737311 RBNPDSVWJJEZDS-QHCPKHFHSA-N 424.456 4.811 30 40 HJEB COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)c1 102801503 BOWPPDMDZVRKQE-MRJHHRETSA-N 419.864 4.975 30 40 HJEB CCN1c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2C(C)=CC1(C)C 208509358 WUORPDATYXFVOW-LPYMAVHISA-N 409.446 4.971 30 40 HJEB C=CCOc1ccc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 408769330 RFVFEPVHLIMYGT-FQWPPLDYSA-N 410.539 4.812 30 40 HJEB Cc1c(N=C2S/C(=C\c3ccc(N4CCCC4)cc3)C(=O)N2C)cccc1C(=O)O 408960563 MTHPXMFUKYPBEF-KWKLDLJFSA-N 421.522 4.527 30 40 HJEB CCCOc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)c1 409057781 WJWZIPIVFSNQRM-NMSSZPRHSA-N 410.495 4.798 30 40 HJEB Cc1c(/C=N/Nc2ncccc2[N+](=O)[O-])c2ccccc2n1Cc1ccccc1F 409106665 SCVODHGGQRSJRK-DHRITJCHSA-N 403.417 4.886 30 40 HJEB N#Cc1ccc(Oc2ccc(NC(=O)c3ccc(Br)o3)cc2)cc1C#N 885896 YKHOZTNICJHWKU-UHFFFAOYSA-N 408.211 4.830 30 40 HJEB Cc1ccc2nc(SCC(=O)Nc3ccccc3Br)c(C#N)cc2c1 1222313 KXKCVSPLYNMYQI-UHFFFAOYSA-N 412.312 4.908 30 40 HJEB Cc1ccc([C@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)cc1 5399593 ZBDAZSKBMCUKKR-OAQYLSRUSA-N 400.482 4.892 30 40 HJEB CCCC(=O)Nc1[nH]c(=S)c(C#N)c(-c2ccc(OC(=O)CCC)cc2)c1C#N 6273113 KBFQKQSSPXIXRH-UHFFFAOYSA-N 408.483 4.599 30 40 HJEB Cc1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1C 13769574 ARCXKVZTQWSICH-UHFFFAOYSA-O 415.344 4.951 30 40 HJEB COc1cc(/C=N/c2sc3c(c2C#N)CCC3)c(Br)cc1OC(C)=O 16321803 UZYZRSMBRCWBDM-ZVBGSRNCSA-N 419.300 4.555 30 40 HJEB CC(=O)c1cc(C#N)c(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)nc1C 25252293 NJMYSNVGKVITEA-UHFFFAOYSA-N 403.507 4.847 30 40 HJEB COC(=O)c1cccc(/N=C\c2cc(C)n(-c3ccc(C(=O)O)c(Cl)c3)c2C)c1 59249755 WIKSJKHUNLUNHQ-MSXFZWOLSA-N 410.857 4.983 30 40 HJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)C(C)=C2C(=O)OCC)cc1OC 100208096 AVNHBINKRSRIMX-HKWRFOASSA-N 419.477 4.527 30 40 HJEB C/N=C1/S/C(=C/c2ccccc2OCc2ccc(Br)cc2)C(=O)N1C 408929111 HDXMHHDPRLDAIS-WZOFUNJYSA-N 417.328 4.560 30 40 HJEB C=CCSc1nnc2c(n1)O[C@@H](c1ccc(C)s1)N(C(C)=O)c1ccccc1-2 2603007 GTDBXCYPYNIHSA-IBGZPJMESA-N 410.524 4.631 30 40 HJEB COc1cc(OC)c([C@H]2CC(=O)N(c3cccc(C)c3)C3=C2C(=O)CCC3)cc1OC 4944909 JENHTWLTHRLOIO-GOSISDBHSA-N 421.493 4.548 30 40 HJEB Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 5884234 QRZDQBIKHRKLJN-IBGZPJMESA-N 404.491 4.851 30 40 HJEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C)c(C)c3)n2)cc1 5896722 HTHKQRUDKIIHFG-UHFFFAOYSA-N 403.507 4.977 30 40 HJEB COc1cc(/C=N/NCc2ccc(Cl)cc2)ccc1OCc1ccc(C#N)cc1 10119052 UYNBHULPHVRFRT-JFLMPSFJSA-N 405.885 4.923 30 40 HJEB COc1ccc(/C=C2\CSC/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1OC 18085149 SXZBYUVSZLNKJM-BUOZRGFLSA-N 412.507 4.504 30 40 HJEB N#Cc1c(N)sc2c1CCN(c1ncnc3scc(-c4ccc(F)cc4)c13)C2 18175327 WELAUABDTXKHKR-UHFFFAOYSA-N 407.499 4.575 30 40 HJEB Cc1cc(N(CCC#N)C(=O)CSc2nccn2-c2ccccc2)ccc1Cl 27490364 ZTWXYDWQLIPVPF-UHFFFAOYSA-N 410.930 4.873 30 40 HJEB CCCCNc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(Cl)cc1 32828697 SCQROVMSBOXUCO-SFHVURJKSA-N 414.918 4.534 30 40 HJEB N#CCCSc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 95953603 XTQUIZIVWNNWRO-QGZVFWFLSA-N 408.527 4.575 30 40 HJEB COCN1C(=O)/C(=C\c2c(C)[nH]c3ccccc23)S/C1=N\c1ccc(OC)cc1 100358798 ZXJYVSYTSNNLCV-SCTUZPNZSA-N 407.495 4.693 30 40 HJEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N/c3ccccc3Cl)N(C)C1=O)S2 103751851 KSFALLYKLXUHET-DWNWEZKESA-N 417.943 4.953 30 40 HJEB O=[N+]([O-])c1cccc(/C=N\c2cccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c1 104203893 MMOHJTQWTMVKDG-NDENLUEZSA-N 407.342 4.905 30 40 HJEB CCc1ccc2c(c1)/C(=N/Nc1cccc(C(F)(F)F)c1)C(=O)N2C1CSC1 223725641 BHPQYOTVSZSRKZ-BWAHOGKJSA-N 405.445 4.546 30 40 HJEB CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Br)c1OCC(=O)O 409202799 SIBOQBCYYNLPHQ-SRZZPIQSSA-N 406.276 4.624 30 40 HJEB CCc1cc2c(s1)N1Cc3ccccc3C(C(=O)c3ccc(F)cc3)=C1NC2=O 2361980 BGDWOKLMDLYXBR-UHFFFAOYSA-N 404.466 4.765 30 40 HJEB aggregator CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@H](C)CC2=O)N1 4944138 BRIRPYGSNNHHOK-RCDICMHDSA-N 421.928 4.896 30 40 HJEB C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(OCC)cc1 16739605 ANNCQTMURRCUNN-GKVQKNEHSA-N 409.467 4.784 30 40 HJEB O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccc(C(F)(F)F)cc1)n1ncnc1N2 18200325 PZBNMQIIRYNZPM-KZULUSFZSA-N 416.428 4.774 30 40 HJEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NCCC(C)C)cc1C 32828708 ZXFCLFBGPVAECY-OAQYLSRUSA-N 422.554 4.743 30 40 HJEB Cc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2cc(Cl)ccc2C)C(=O)N1C 101651164 HZXTUGIGUXMISW-OLRQPGBRSA-N 401.919 4.547 30 40 HJEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cc(Br)ccc1O 408532054 SDISVFOMNOQSPP-ZSOIEALJSA-N 409.692 4.700 30 40 HJEB CCOC(=O)[C@H]1C(=O)C=C(Nc2ccccc2C(F)(F)F)C[C@H]1c1ccccc1 1079974 SKBWNLSKIXYEJF-OXJNMPFZSA-N 403.400 4.937 30 40 HJEB COc1ccc(-c2cc(-c3ccc(Cl)c(Cl)c3)[nH]c(=O)c2C#N)cc1OC 6304444 XMXAQGKMNZWNOJ-UHFFFAOYSA-N 401.249 4.905 30 40 HJEB C=CCn1c(SCc2cc(-c3ccco3)on2)nnc1[C@@H]1COc2ccccc2O1 9683449 UVECOOFIZFEDSS-IBGZPJMESA-N 422.466 4.517 30 40 HJEB C=CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(OCC)c(OCC)c1 12062917 JMIQXHMUUSBPPL-QFIPXVFZSA-N 419.477 4.630 30 40 HJEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@H](C)C3)C2=O)c(OC)c1 20646935 XVNJBHAHCONFDC-PBVJIJQYSA-N 423.509 4.504 30 40 HJEB O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(F)cc(F)c1 97957573 ODVXAJYNNCBOMZ-UHFFFAOYSA-N 405.266 4.803 30 40 HJEB C#CCOc1ccc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1CC=C 408752671 FYPOEYPCWFKGQV-JWGURIENSA-N 402.519 4.881 30 40 HJEB CCc1ccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)cc1 408763421 OFCSXCBHPYEYGK-LPYMAVHISA-N 407.430 4.919 30 40 HJEB CCOC(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C#N)c1C 997008 LKKJGGUHRIGEMY-UHFFFAOYSA-N 418.474 4.981 30 40 HJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 3150601 TZACTEIBXOCVDE-FQEVSTJZSA-N 412.486 4.542 30 40 HJEB C=CCOc1c(Br)cc(CNc2ccc(C(=O)O)cc2)cc1OCC 4661524 WOMXPGOMJNYREY-UHFFFAOYSA-N 406.276 4.723 30 40 HJEB C/C(C[C@@H]1C[C@@H](COCC(C)C)OC1=O)=N\Nc1nc(-c2ccccc2)cs1 4813776 ORHYDDJLRVSJJL-XDSIONBOSA-N 401.532 4.592 30 40 HJEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](C)CC2=O)N1 4944118 SCMBWRFDBGRFCN-ASSNKEHSSA-N 407.901 4.588 30 40 HJEB Cc1cc(C)cc(N(CCC#N)C(=O)CSC2=Nc3ccccc3[C@H]3CC=NN23)c1 6086871 PJGNSEJCLPAHHT-OAQYLSRUSA-N 417.538 4.717 30 40 HJEB COc1ccc(/C=N/OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1OC 6639134 QTIZXWZCIWRWFX-LFVJCYFKSA-N 402.535 4.548 30 40 HJEB CS/C(=N\c1cccnc1)N1CCCN(Cc2ccc(Cl)cc2Cl)CC1 15022292 VINSGUQDXFXBOZ-NMWGTECJSA-N 409.386 4.947 30 40 HJEB O=C(NCc1ccccc1)c1c(/N=C\c2ccc([N+](=O)[O-])o2)sc2c1CCCC2 16479974 KDPVYHWQZWJHLL-QRVIBDJDSA-N 409.467 4.809 30 40 HJEB CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(CCCC2=O)N1 20028854 XDAKKMWAMFKULX-HXUWFJFHSA-N 418.459 4.686 30 40 HJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccc(Cl)c(Cl)c1)n1ncnc1N2 22608680 YHLNSJDXRWTMSI-BBATYDOGSA-N 401.253 4.594 30 40 HJEB C[C@H]1CCCN(CN2C(=O)/C(=N\c3ccc(Br)cc3)c3ccccc32)C1 32136150 YIFHAYRGSLQIIJ-DCBSDEPNSA-N 412.331 4.606 30 40 HJEB COc1ccc(-c2ccc(C#N)c(SCC(=O)N[C@H](C)c3ccccc3)n2)cc1 658849 HMWDSGDYBPXVDY-MRXNPFEDSA-N 403.507 4.598 30 40 HJEB C#CCOc1c(Cl)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1Cl 4690338 LZBUQVUYBBZKLG-SRZZPIQSSA-N 403.294 4.809 30 40 HJEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2ccc(F)cc2)cc1 4917685 UAYASRJCSLVXGX-JOCHJYFZSA-N 403.457 4.893 30 40 HJEB CC(C)(C)c1ccc(/C=N/n2c(S)nnc2-c2cc(-c3ccccc3)n[nH]2)cc1 9350710 ZAZSLNPMSJIDHP-OEAKJJBVSA-N 402.527 4.804 30 40 HJEB C=CCn1c(-c2c(C)oc3ccccc23)cs/c1=N\S(=O)(=O)c1ccccc1 54084920 KHQJASKTZONKSV-DQRAZIAOSA-N 410.520 4.747 30 40 HJEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1 59105741 NGDNINXEEDQHFP-WOJGMQOQSA-N 408.410 4.676 30 40 HJEB N#Cc1ccccc1/C=C/C(=O)NCc1ccccc1-c1ccc(Cn2cccn2)cc1 65564869 WLTDLHAQEATZRP-CCEZHUSRSA-N 418.500 4.800 30 40 HJEB N#Cc1cccc(CN2CCOC[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)c[nH]2)c1 67898604 PZXROHJVPXRJSY-FQEVSTJZSA-N 412.415 4.541 30 40 HJEB biogenic,in-vitro O=C(/C=C/c1cccc(O)c1)C(C(=O)/C=C/c1cccc(O)c1)=C1SCCS1 101461112 QKCDLOIEBFMJMW-FIFLTTCUSA-N 410.516 4.654 30 40 HJEB Cc1cccc(/N=C2/S[C@H](CC(=O)Nc3ccc(Cl)cc3C)C(=O)N2C)c1 101650896 KHHAPMMSRQJCBR-MBOBHEEDSA-N 401.919 4.547 30 40 HJEB CCOc1cc(Cl)c(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC 408967288 ULNAXHSUYSKXQN-VCHYOVAHSA-N 402.903 4.947 30 40 HJEB CC(=O)[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12 803574 AKYFQVUHKRLVQW-NJDAHSKKSA-N 408.288 4.984 30 40 HJEB COc1ccccc1/C=N/N=C1\S[C@H](C)C(=O)N1Cc1cccc2ccccc12 2340176 ZVGBBXYACOJTPT-FTBXNCMOSA-N 403.507 4.702 30 40 HJEB CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccccc1C 4577210 KSNINLQSRJJZCZ-HLGQQVFSSA-N 401.919 4.629 30 40 HJEB Cn1cc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)c2ccccc21 5478680 PEGQCINJGMQNPU-MFOYZWKCSA-N 412.312 4.832 30 40 HJEB CCOc1cc(C#N)ccc1Oc1nc(CN2CCCC2)nc2sc(C)c(C)c12 8190993 JUPDKGZRPMXSLT-UHFFFAOYSA-N 408.527 4.967 30 40 HJEB O=C1N/C(=N/c2cc(C(F)(F)F)ccc2Cl)S/C1=C\c1ccc(O)c(O)c1 8820727 NGNDFYAIGXSWEQ-NSIKDUERSA-N 414.792 4.662 30 40 HJEB C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)cc1 15082761 DUOXJYWPUJWSAT-QGZVFWFLSA-N 421.449 4.739 30 40 HJEB C=CCC1(c2ccccc2)c2ccccc2N(C(=O)CN2CCOCC2)c2ccccc21 24980384 YDINWTMNZWZLOI-UHFFFAOYSA-N 424.544 4.907 30 40 HJEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccc(F)cc3Cl)c2)c1 32905879 HSBCEJAULKYBRY-UHFFFAOYSA-N 407.828 4.918 30 40 HJEB Cc1cc(C)c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c(C)c1 59514438 OVSFOORUZNQUQM-BUVRLJJBSA-N 401.518 4.587 30 40 HJEB CN(C)c1ccc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 100004934 USQUKFMUAQRPNL-OAQYLSRUSA-N 411.542 4.612 30 40 HJEB C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)[C@H]2C[C@H]2C)CC1 257341813 ZMBSEVAUDJJVNR-NQIIRXRSSA-N 422.594 4.525 30 40 HJEB N#CCOc1ccccc1/C=C1\S/C(=N\c2ccccc2)N(Cc2ccco2)C1=O 408917144 NSDGZGNYXRDIRF-YVADOFBFSA-N 415.474 4.986 30 40 HJEB CCOc1ccc(NS(=O)(=O)c2ccc(/N=C/c3ccc(N(C)C)cc3)cc2)cc1 2481914 AXTXFINGMUWTRH-JJIBRWJFSA-N 423.538 4.703 30 40 HJEB CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O/N=C/c1c(F)c(F)c(F)c(F)c1F 5415574 YWCNCKHQKGMABV-UHLQLGJQSA-N 402.146 4.850 30 40 HJEB COc1cc(/C=N/Nc2ncnc3sc(-c4ccccc4)cc23)cc(OC)c1OC 13037786 WHTPLWMSRPYNIS-BRJLIKDPSA-N 420.494 4.830 30 40 HJEB COc1ccccc1[C@@H]1C2=C(C[C@H](c3ccc(O)cc3)CC2=O)Nc2onc(C)c21 13553053 CTARWZAPAWAXRO-NYHFZMIOSA-N 402.450 4.655 30 40 HJEB CC(C)CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1 14606303 HVSWZGGFPDZSQG-XMMPIXPASA-N 421.541 4.668 30 40 HJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)Nc1ccccc1 20503264 ZKVZYPQVRIAEHH-RUZDIDTESA-N 413.477 4.899 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2)cc1 102522400 ANFWBFFPFJXGTM-LFVOPCPISA-N 404.491 4.695 30 40 HJEB C[C@H]([C@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCCC#N 102815972 RYDKGMKMAJPXRL-QBPKDAKJSA-N 400.523 4.999 30 40 HJEB COC(=O)c1ccc(Cn2cc(/C=N\c3cc(C(=O)O)ccc3C)c3ccccc32)o1 409392969 OMCHJSCFFMOODG-ROTLSHHCSA-N 416.433 4.826 30 40 HJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1c(OCc2ccccc2)ccc2ccccc12 409405099 GHUUIPPMGYBVNX-OTLGMJNYSA-N 422.484 4.560 30 40 HJEB C[C@@H]1CCc2nc(SCC(=O)NCc3ccccc3)c(C#N)c(C(F)(F)F)c2C1 663975 FLPMWCAMOFXNJU-CYBMUJFWSA-N 419.472 4.505 30 40 HJEB N#Cc1c(N)n(-c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)c2nc3ccccc3nc12 2282539 JWOZPGBIKVLGRJ-UHFFFAOYSA-N 406.405 4.603 30 40 HJEB O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2)cc1/N=C/c1ccc2c(c1)OCO2 4468636 UVJMSHGEVMELBZ-SRZZPIQSSA-N 406.354 4.726 30 40 HJEB COc1cccc(/C=N/c2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)c1O 9680326 SIGKGPZTKSBZKZ-ZVHZXABRSA-N 424.522 4.877 30 40 HJEB CS/C(=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)OC(C)C 13756818 GITMGQLFTCGGLU-OBYPKBCDSA-N 410.948 4.620 30 40 HJEB COc1cc(N2[C@]3(C#N)CCCC[C@H]3C[C@H]3CCCC[C@]32C#N)cc(OC)c1OC 102667240 UMSNJLWXIOEGHP-VBVDBJQASA-N 409.530 4.828 30 40 HJEB COc1ccc(Br)cc1/C=C1\SC(=Nc2ccccc2C)NC1=O 408721237 NASLUIHXUJDCEB-YBEGLDIGSA-N 403.301 4.658 30 40 HJEB C=CCc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)cc(OC)c1O 408811907 OPWSZDMVQGGFFU-UHFFFAOYSA-N 415.922 4.854 30 40 HJEB N#Cc1ccccc1Cn1cc(/C=C2/N=C(c3ccccc3)OC2=O)c2ccccc21 408812494 OWXMYYASYFOQME-OEAKJJBVSA-N 403.441 4.906 30 40 HJEB CC[C@H](C)Oc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC 408963443 NYBCPBNPNLQXSN-ZXOFLVKFSA-N 412.511 4.773 30 40 HJEB C=C(C)CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)CO[C@](C)(CC)C3 1253319 QRYDDCJNFGAXEK-HSZRJFAPSA-N 407.539 4.690 30 40 HJEB C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1ccc(C(C)(C)C)cc1 3636883 RVHHZEWDBLTWCO-MJGOQNOKSA-N 412.555 4.752 30 40 HJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3F)c2C#N)C1 6022908 QXPOQAGFSZZRGE-ZDUSSCGKSA-N 414.502 4.705 30 40 HJEB COc1ccc(S(=O)(=O)Nc2ccccc2N/C=C/C(=O)c2ccc(C)cc2)cc1 6101755 QBWKCLXXKGZDSE-FOCLMDBBSA-N 422.506 4.613 30 40 HJEB COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4cc(C)ccc4C)C3=O)n2)cc1 6425915 VLSSTVDBODBAAB-LKUDQCMESA-N 419.510 4.626 30 40 HJEB CCOc1cc(C#N)ccc1OCC(=O)N(Cc1ccccc1)Cc1ccccc1 6541306 GLGKVPPUXAMEIX-UHFFFAOYSA-N 400.478 4.565 30 40 HJEB CCCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)o1 7605288 PKXQMZGMIUPXLU-GFCCVEGCSA-N 418.588 4.837 30 40 HJEB Cc1csc([C@@H](C#N)C(=O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 7782988 KUUGNNBBXVRXGP-LBPRGKRZSA-N 408.323 4.744 30 40 HJEB Cc1cccc(C)c1OCc1nc2ccccc2c(=O)n1/N=C/c1[nH]cc2ccccc12 36615648 MIHMHXBZBALEFW-RWPZCVJISA-N 422.488 4.956 30 40 HJEB CCOc1ccc2ccccc2c1/C=N/n1cnc2sc3c(c2c1=O)CCCC3 57605319 UUPIJEXDIVLTON-DHRITJCHSA-N 403.507 4.771 30 40 HJEB Cc1ccc(N/N=C2\C(=O)N(C3CSC3)c3ccc(C(F)(F)F)cc32)c(C)c1 223744510 PJFUVIFAYUUDAH-BWAHOGKJSA-N 405.445 4.600 30 40 HJEB COC(=O)c1ccc(C)c(/N=C/c2cc(C)n(-c3ccc(C(=O)O)cc3C)c2C)c1 408914376 PRKICIABBWYPQV-DHRITJCHSA-N 404.466 4.946 30 40 HJEB CCCCOc1ccccc1/C=C1/S/C(=N\c2ccc(C(=O)O)cc2)N(C)C1=O 409066997 IPOYPXWKJWXKOT-XGHAMVSDSA-N 410.495 4.798 30 40 HJEB C#CCOc1c(I)cc(/C=N/c2ccc(CC)cc2)cc1OC 409213158 SPNLNGWUNOGPQJ-FYJGNVAPSA-N 419.262 4.625 30 40 HJEB C(=N/N(Cc1ccccc1)c1ccccc1)\c1ccc(OC[C@@H]2COCCO2)cc1 5578355 PENJZNZCRLVRBG-AUXZNKLVSA-N 402.494 4.522 30 40 HJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C 6477228 NYNSBIGOTHESCF-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2ccccc2SCC#N)cc1 8325443 SMKATMTZCMXNOM-NRFANRHFSA-N 409.555 4.867 30 40 HJEB CCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1cc(Cl)ccc1C 33149317 OENUDQFENFZLFC-UHFFFAOYSA-N 423.694 4.699 30 40 HJEB CCOc1cccc(S(=O)(=O)N=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c1 3098753 LECPUNFSSDQAQP-UHFFFAOYSA-N 403.544 4.743 30 40 HJEB CCC[C@@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccc(F)cc2)C1=O 4952786 JSJPIAIVPIZYMC-KVZWLNNISA-N 412.534 4.526 30 40 HJEB N#Cc1ccccc1Sc1ccccc1C(=O)NC[C@@H](c1ccco1)N1CCCC1 6589740 SZGOYOKWQLHWEZ-FQEVSTJZSA-N 417.534 4.869 30 40 HJEB Cn1c(N/N=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)nc2ccccc21 7343311 PGBXQHIWQNFHHA-OEAKJJBVSA-N 401.426 4.507 30 40 HJEB C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)[C@@H](C)Oc1ccc(Cl)c(C)c1 7780971 HELULPOYJOZWGW-MRXNPFEDSA-N 411.889 4.681 30 40 HJEB C=CCn1c(CSc2ccccc2)nn(CC(=O)Nc2ccc(C)cc2)c1=S 8550210 RPYQQTBPTJTZQD-UHFFFAOYSA-N 410.568 4.840 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1F 19847916 FASGRLKMAYCTLT-LHSJRXKWSA-N 411.498 4.812 30 40 HJEB CCc1nnc(/N=C2\SC(=O)/C(=C/c3ccc(OC)cc3)N2c2ccccc2)s1 32124769 ZGZRNQZMGSFLLU-HWZRPPEVSA-N 422.535 4.918 30 40 HJEB O=C(/C=C/c1ccccc1O)C(C(=O)/C=C/c1ccccc1O)=C1SCCS1 101461106 KKIPGOSVSIBXEB-WGDLNXRISA-N 410.516 4.654 30 40 HJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(Cl)cc3C)N(C)C2=O)c(C)c1 101651112 JJUNNHMRDPLTOJ-JQBIEYAESA-N 415.946 4.855 30 40 HJEB C=CCS[C@@]1(Br)NC(c2ccc(OC)cc2)=C[C@@H](c2ccccc2)N1 102072300 WNCRTYPDNHYQJV-AZUAARDMSA-N 417.372 4.896 30 40 HJEB CN/N=C(\C)[C@@H](CN1CCCCC1)[C@H](C1=C(O)c2ccccc2OC1)c1ccccc1 102963450 OLGUCFQPMBDUGO-FHBAJMKLSA-N 419.569 4.829 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 104107679 JWEDJTGGNGBWRQ-MRJHHRETSA-N 414.417 4.530 30 40 HJEB C#CCOc1ccc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1Br 408554338 CKVAVLWUWNJBFC-SFHVURJKSA-N 422.731 4.893 30 40 HJEB N#CCOc1cccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)c1 408634440 RGLYDXDNTDVIRV-WJDWOHSUSA-N 413.842 4.510 30 40 HJEB O=[N+]([O-])c1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccccc1 408931400 LDESOGWDQSSQND-KOEQRZSOSA-N 417.465 4.761 30 40 HJEB C=CCOc1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OCC 409008038 VBDBYIDEPLCDMZ-PGMHBOJBSA-N 409.507 4.929 30 40 HJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](CC(C)C)CC(=O)O4)C2=O)c(OC)c1 524730821 YMVYRZZIGARMQJ-RKQRPNFGSA-N 408.450 4.759 30 40 HJEB biogenic CCCOc1ccccc1/C=N/N=C1\NC(=O)[C@@H](Cc2ccc(C(C)C)cc2)S1 6891133 DTYQMSPAENSJGB-MNQDVBFDSA-N 409.555 4.763 30 40 HJEB CC(=O)c1ccc(NC(=O)CCCSc2nc(C)cc(C(F)(F)F)c2C#N)cc1 8843581 RVJLUFZBIUACJJ-UHFFFAOYSA-N 421.444 4.994 30 40 HJEB Cc1ccc(N/C=C2\C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc1C 20558882 IJRLTKOOJGOYRX-HZHRSRAPSA-N 418.518 4.790 30 40 HJEB Cc1ccc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1 102057026 GJIFNYQTOJDBNB-UHFFFAOYSA-N 415.202 4.832 30 40 HJEB CCOc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)ccc1OCc1ccccc1 108239933 DBOZUHSKGWELSK-QQXSKIMKSA-N 418.493 4.962 30 40 HJEB CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C 118913362 UWFYSQMTEOIJJG-PPAPLAQFSA-N 416.945 4.608 30 40 HJEB C=CCOc1ccc(NC(=O)C2(C3(C(=O)N4CCCC4)CC3)CC2)c2ccccc12 225926242 XZFPLKGNDIAFPB-UHFFFAOYSA-N 404.510 4.526 30 40 HJEB O=C1CSC(=N/N=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)N1 408975555 MZBNHVKXGMFGFS-GZIVZEMBSA-N 417.321 4.549 30 40 HJEB CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@@H](C)C1 13510626 QTQZDKBWESGGBV-GUDVDZBRSA-N 408.546 4.843 30 40 HJEB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C#N)(c5ccccc54)[C@@H]3C2=O)cc1Cl 18173708 GJWOWPOUOGIDTG-VUUXHMSQSA-N 424.887 4.723 30 40 HJEB CCOc1ccc(CCNC2=C(C(C)=O)C(=O)C[C@@H](c3ccccc3)C2)cc1OCC 100148031 QGFPTXYNBGCRJB-NRFANRHFSA-N 421.537 4.606 30 40 HJEB Cc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C 101651184 SSEWTRDKSQCIFS-OLRQPGBRSA-N 401.919 4.547 30 40 HJEB O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1 117741272 BWFOTBYQMZWZRI-UHFFFAOYSA-N 404.175 4.947 30 40 HJEB O=C1ON=C(c2ccccc2)/C1=C\c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 409083829 LQZVWSFBYQRRLV-KGENOOAVSA-N 400.390 4.518 30 40 HJEB COc1cc(/C=N/c2ccccc2)cc(Cl)c1OS(=O)(=O)c1ccccc1 409212433 QABVUYPSYDUMDU-HYARGMPZSA-N 401.871 4.867 30 40 HJEB CC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)c(C#N)c1C 409384997 HGDLVEAHRDBVMC-UHFFFAOYSA-N 422.535 4.627 30 40 HJEB CCN1CCC[C@@H]1C/N=C1/NCCCCCCOc2ccccc2Oc2ncccc21 643570499 HENZMGDWXXIMQM-HXUWFJFHSA-N 422.573 4.647 30 40 HJEB Cc1cccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)c1 856424 CSMIVNUUTVPZPP-UHFFFAOYSA-N 410.524 4.588 30 40 HJEB CCc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(S[C@H](C)CC)[nH]c(=O)c32)cc1 937269 XKYKZNTZKXRAAX-FZKQIMNGSA-N 409.555 4.787 30 40 HJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C)c1C 5869377 CILXZPSYSMTIQN-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB Cc1c(C#N)c(NC(=O)COC(=O)C[C@@H](C)c2ccccc2)n(C2CCCC2)c1C 12239717 OHZFSIDSVBTGIS-MRXNPFEDSA-N 407.514 4.767 30 40 HJEB O=[N+]([O-])c1cc(/C=N/n2cnnc2SCc2ccc(Cl)cc2)ccc1Cl 23098947 FLOIRVSAVWOVBC-DNTJNYDQSA-N 408.270 4.668 30 40 HJEB N#C[C@@H](c1nc2ccccc2nc1NC1CCCCC1)S(=O)(=O)c1ccc(F)cc1 32765221 LSDBSJSVUDVCTP-FQEVSTJZSA-N 424.501 4.552 30 40 HJEB Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1cc(C(=O)O)ccc1Cl 408914987 SVHUXHGUOOAQSC-UHFFFAOYSA-N 405.837 4.908 30 40 HJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](CC(C)C)CC(=O)O4)C2=O)cc1OC 604404973 NBCUCTBPQIYQFM-PFHZTYADSA-N 408.450 4.759 30 40 HJEB biogenic C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccco1 2388325 XRZZLZUJXBBEOJ-UHFFFAOYSA-N 409.298 4.762 30 40 HJEB CCCCCCCn1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 2393282 OEVSPCGTZAIDRJ-UHFFFAOYSA-N 422.554 4.970 30 40 HJEB Cc1cc(C)nc(N/N=C/c2ccccc2OCc2cccc(Br)c2)n1 4872075 KHRMNVGQZCBMLD-WSDLNYQXSA-N 411.303 4.881 30 40 HJEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1S[C@@H]1CCS(=O)(=O)C1 5589928 JNBBPYNPWZLCRP-GOSISDBHSA-N 406.532 4.566 30 40 HJEB C=CCn1c(S[C@@H](C)C(=O)c2ccc(OCC)cc2)nnc1-c1ccccc1OC 6147867 XZZMQNSNKORNPI-INIZCTEOSA-N 423.538 4.902 30 40 HJEB O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 9110574 UMTCOFNTSXWULO-HXUWFJFHSA-N 418.380 4.517 30 40 HJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)cc1 102624437 FMWCPTVQNLFUGV-NHFXJNLRSA-N 423.852 4.564 30 40 HJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)ccc1OCc1ccccc1Cl 408929387 JEPJEFQNXIBGGT-JUAGQRJUSA-N 416.930 4.850 30 40 HJEB C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OCC)c1OCC 409073380 MOZWJTHHGDLXRG-UHFFFAOYSA-N 421.537 4.914 30 40 HJEB COc1cccc([C@@H]2CCCCC[C@@H]2OS(=O)(=O)c2ccc(C)cc2)c1OC 1725310 YGWUWPYYYFNKPI-ICSRJNTNSA-N 404.528 4.834 30 40 HJEB O=C(Nc1ccc(F)cc1)NC(Oc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F 2286924 LHYMCMGOWLCOMX-UHFFFAOYSA-N 414.252 4.986 30 40 HJEB COc1cc(/C=C/C(=O)Nc2nc(-c3ccc(F)cc3)cs2)ccc1OCC#N 7064464 MGEGLQKJTSQZIM-YCRREMRBSA-N 409.442 4.512 30 40 HJEB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2sc3c(c2C#N)CCC3)cc1 8325437 ILOFMNDAEQPKSI-FQEVSTJZSA-N 409.555 4.673 30 40 HJEB C=CCN1C(=O)[C@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)c2ccccc21 12124567 SEVLWFJZPNJQSY-ZEQKJWHPSA-N 407.473 4.616 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccs2)cc1 17146358 ULCUILATTOBHSN-QGZVFWFLSA-N 410.520 4.913 30 40 HJEB Cc1nn(Cc2ccccc2)c2c1[C@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)O2 18196557 YULUIVBXCJEZBE-DEOSSOPVSA-N 413.521 4.837 30 40 HJEB Cc1ccc(OCC(=O)Nc2ccccc2SCCC#N)c(Br)c1 95953520 RHHMTVXRJXTWAS-UHFFFAOYSA-N 405.317 4.781 30 40 HJEB CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(C)C2=O)cc(Cl)c1O 96568984 WLIXETYNUYQEBF-YJGHASPHSA-N 418.902 4.687 30 40 HJEB CC/N=c1/scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1c(F)cccc1F 102960751 DUWUQLLYGZYEFY-IQISXZFGSA-N 409.408 4.899 30 40 HJEB C=CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(OCC)cc1 224595742 PQOGRDHEAADFJR-UHFFFAOYSA-N 410.333 4.538 30 40 HJEB C=CCn1c(CCCC)nnc1SCC(=O)Nc1ccc2c3c(cccc13)CC2 408561072 XWOHJUOGUVFZCT-UHFFFAOYSA-N 406.555 4.789 30 40 HJEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1cccnc1 409069482 LBHNVYAPJRRYHP-YSURURNPSA-N 403.364 4.862 30 40 HJEB C=CCOc1ccc(/C=C2\C(=O)N(c3cccc(Cl)c3)C(C)=C2C(=O)OC)cc1 4660371 HDEKPEAEQXACTG-MOSHPQCFSA-N 409.869 4.782 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1ccc(Cl)cc1 5130305 LOUCBYJRNRPSON-UHFFFAOYSA-N 416.909 4.963 30 40 HJEB COc1cccc([C@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2ccc(C)cc2)c1O 12348447 IVOWCPIUZVNHTB-JOCHJYFZSA-N 415.493 4.768 30 40 HJEB C=CCn1c(C)nnc1SCC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 17655119 VODCIIJAPKYDSG-IBGZPJMESA-N 422.579 4.745 30 40 HJEB Cc1noc(C)c1CCC(=O)NC1(C#Cc2cnc3ccccc3c2)CCCCC1 19580787 HEAORHDXCHRCCP-UHFFFAOYSA-N 401.510 4.643 30 40 HJEB N#Cc1c(N)sc2c1CCN(c1ccc3cc(Br)cc(Cl)c3n1)C2 95463607 IAIUQIUYVMXJFQ-UHFFFAOYSA-N 419.735 4.729 30 40 HJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3C)N(C)C2=O)cc1 101651144 IIDPEPAKHWSEIK-OLRQPGBRSA-N 401.919 4.547 30 40 HJEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N\c3cc([N+](=O)[O-])ccc3OC)c2C)cc1 408791470 ZDCUMOSUCHUAQH-OYKKKHCWSA-N 421.453 4.938 30 40 HJEB Cc1c(Br)cc(/C=N/Nc2nc3ccccc3[nH]2)cc1Br 409037708 UJADYLAIITUSBK-QGMBQPNBSA-N 408.097 4.842 30 40 HJEB CCN(C[C@@H](C)C#N)C(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2onc(C)c12 609991161 GKQHFDAEZSMLPL-LBPRGKRZSA-N 416.403 4.839 30 40 HJEB CCCCCCCCNC(=O)CSC1=N/C(=C/c2ccc(Cl)cc2)C(=O)N1C 2184400 QEEPRIUEGQGGGE-NBVRZTHBSA-N 421.994 4.719 30 40 HJEB CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc2c(c1)OCO2 6187056 BTMDODRPABOATF-QFIPXVFZSA-N 421.493 4.882 30 40 HJEB C#CCOc1ccc(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl 6295415 FKQDHFNEZMJRLK-KRWDZBQOSA-N 406.290 4.817 30 40 HJEB COc1ccc(C(=O)/C=C/c2cc(Br)c(O)c(Br)c2)cc1 7939536 PHNIKSHKNPQVAQ-FARCUNLSSA-N 412.077 4.822 30 40 HJEB N#Cc1ccccc1Sc1ccccc1C(=O)OCc1nc(-c2cccnc2)no1 9376300 NPUCLLUGSDDJNO-UHFFFAOYSA-N 414.446 4.511 30 40 HJEB COc1ccc(-c2c(C)nn3c2NC2=C(C(=O)C[C@H](C)C2)[C@H]3c2cccnc2)cc1 14163784 ASCFWFSHOKONEB-QKFKETGDSA-N 400.482 4.530 30 40 HJEB CC[C@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H](O5)[C@@H]4C3=O)c2C#N)cc1 17092311 OJTVFWALLWSIAH-QKNKDYRXSA-N 420.534 4.776 30 40 HJEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)C(C)(C)C)C1 19081016 DTHFGKMHCDKWTL-SANMLTNESA-N 422.544 4.602 30 40 HJEB Cc1ccc(CN2c3ccsc3C(=O)/C(=C/Nc3ccccc3)S2(=O)=O)cc1 20575664 NJVLMZNFBPZJRD-UYRXBGFRSA-N 410.520 4.543 30 40 HJEB CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1 21721899 XNXXGVVLJOBQSL-VWLOTQADSA-N 417.553 4.829 30 40 HJEB C#CCOC(=O)c1cc(Br)c(OCc2ccccc2C)c(OCC)c1 216831431 DASFYKNMIXAVFA-UHFFFAOYSA-N 403.272 4.525 30 40 HJEB Brc1cccc(-n2cccc2/C=N/c2ccc(N3CCOCC3)cc2)c1 409018595 XHTKTAZTFLAJJJ-XQNSMLJCSA-N 410.315 4.827 30 40 HJEB CCOc1ccc(Br)cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F 409046912 SIFZVXOSOJBDBG-MPUCSWFWSA-N 411.115 4.562 30 40 HJEB Cc1nn(C(C)C)c(C)c1CN1CCC[C@@H]1c1csc(Nc2cc(C#N)ccn2)n1 585295236 RCJCLCDREJLUAG-HXUWFJFHSA-N 421.574 4.885 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C(c1ccccc1)c1ccccc1 3219511 HFEJLLKMTVKJTP-UHFFFAOYSA-N 404.853 4.525 30 40 HJEB C=CCN(C(=O)CCCSc1nc2ccccc2[nH]1)c1nc2c(s1)CCCC2 12569522 WDHUWTCQDZVDLN-UHFFFAOYSA-N 412.584 4.990 30 40 HJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1cc(Cl)ccc1C 17242453 BBFIEANMAPLZGO-GOTYSUTNSA-N 413.930 4.795 30 40 HJEB O=[N+]([O-])c1ccccc1/C=C/C=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1 19682506 JIKXIYMGLIPJKC-SANDFDRKSA-N 424.504 4.981 30 40 HJEB C/C(=N\O[C@@H](C)C(=O)Nc1cccc(C)c1)c1ccc(OCc2cccnc2)cc1 96313935 GUXQEOIEYDZARS-WRGIWNTCSA-N 403.482 4.737 30 40 HJEB CCCCCCCCCn1c(Sc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C 101461910 ISKWNMBOOKAKTR-UHFFFAOYSA-N 414.575 4.634 30 40 HJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc(C(C)(C)C)cc1 102928470 ZVZCTYHIONHCHD-LFVOPCPISA-N 413.539 4.504 30 40 HJEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C/c1cc(Br)ccc1O 408753967 SDISVFOMNOQSPP-RIYZIHGNSA-N 409.692 4.700 30 40 HJEB N#Cc1c(NC(=O)COC(=O)c2c(Cl)cccc2Cl)sc2c1CCCC2 3292607 LFQHQPUAVBBGQN-UHFFFAOYSA-N 409.294 4.601 30 40 HJEB C=CCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nnc1-c1ccoc1C 6911811 DAFYHFHSJLNRRF-HIFRSBDPSA-N 414.506 4.530 30 40 HJEB C=CCOc1ccccc1/C=C1\S/C(=N\c2ccccc2Br)NC1=O 8820741 BGTMREPHTCQLAX-ATVHPVEESA-N 415.312 4.906 30 40 HJEB O=[N+]([O-])c1ccc(N/N=C/c2cccc3c(Br)ccc([N+](=O)[O-])c23)cc1 13402749 NSKRDSRQVXQTJI-VXLYETTFSA-N 415.203 4.865 30 40 HJEB CCN(CC)c1ccc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ncnn32)cc1 18197977 KYNCKWIKSHWOGY-ZHRRBRCNSA-N 419.554 4.602 30 40 HJEB Cc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(N3CCCCC3)nc(N)c21 20635555 KWPPYGMPNBARLD-LJQANCHMSA-N 417.557 4.558 30 40 HJEB N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1cccc(O)c1 24981332 CDSQXHNZQGMSCJ-UHFFFAOYSA-N 420.881 4.589 30 40 HJEB N#Cc1ccc(OCC(=O)Nc2nc(-c3sccc3Br)cs2)cc1 32937148 QVWUSSXTHGUKSW-UHFFFAOYSA-N 420.313 4.523 30 40 HJEB C=CCn1c(SCc2noc(-c3ccc(C)cc3)n2)nc2sc(C)c(C)c2c1=O 36803083 RVVCSIQCFCVPCX-UHFFFAOYSA-N 424.551 4.912 30 40 HJEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(C(C)C)c(OC)cc3C)C2=O)s1 137365813 DITGWRQDYVDFMJ-HNNQCDMISA-N 401.557 4.959 30 40 HJEB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCC(C)C 409155406 QYBNHMDDDWVJML-NHDPSOOVSA-N 422.506 4.838 30 40 HJEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1cccnc1 409408630 YVWTWUQWXXCBLP-UHFFFAOYSA-N 419.488 4.748 30 40 HJEB COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1 1427965 LONLALLOZLAMTC-HSZRJFAPSA-N 423.472 4.995 30 40 HJEB COC(=O)c1cc(CO/N=C/c2ccc(OCc3ccccc3)c(OC)c2)oc1C 5405518 SYNGOMQZFQQGGU-ZMOGYAJESA-N 409.438 4.513 30 40 HJEB Cc1cccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccccc3C#N)s2)c1C 7742623 BCCBPRDKFGKZID-AWEZNQCLSA-N 409.540 4.890 30 40 HJEB C/C(=N\OCC(=O)NCCc1ccc(Cl)cc1Cl)c1cc2ccccc2o1 14359691 TWBCUUSGRQBYFA-ZMOGYAJESA-N 405.281 4.839 30 40 HJEB O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(F)cc1 15304191 PJCIQUHXAYRLGO-HXUWFJFHSA-N 418.380 4.517 30 40 HJEB CCOC(=O)c1ccc(/N=C2\S/C(=C/c3c[nH]c4ccccc34)C(=O)N2C)cc1 16247924 KXCXZWYLLSIARG-RVFNTIOESA-N 405.479 4.578 30 40 HJEB O=C1CCCC2=C1[C@H](c1ccccc1Cl)n1nc(SCc3ccccn3)nc1N2 18198868 UYDSFBXBIQMNCC-IBGZPJMESA-N 423.929 4.641 30 40 HJEB Cc1sc(NNC=C2C=CC(=O)C=C2)[n+](CCc2ccccc2)c1-c1ccccc1 38183945 MIHQMKXELXDZSA-UHFFFAOYSA-O 414.554 4.749 30 40 HJEB Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 102802586 WFPUONNYJFGTTG-JBCNATCCSA-N 414.417 4.530 30 40 HJEB Cc1nc2ccc(N/N=C3\C(=O)N(c4ccccc4)N=C3c3ccccc3)cc2s1 103723410 KGSGGTFLRPCXLD-ROMGYVFFSA-N 411.490 4.824 30 40 HJEB C=CCN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 225031169 ZBQBJHCJGKJYOB-UHFFFAOYSA-N 424.478 4.555 30 40 HJEB Oc1ccc(/C=N\c2ccccc2Br)cc1I 408963348 NJNLOFCPTXGITE-PXNMLYILSA-N 402.029 4.510 30 40 HJEB COc1ccc(N=C2NC(=O)/C(=C/c3cccc(Cl)c3Cl)S2)cc1[N+](=O)[O-] 408993202 VQWSLCMKNLHOAC-AUWJEWJLSA-N 424.265 4.802 30 40 HJEB C=CCOc1c(I)cc(CNc2ccccc2C)cc1OC 409120144 VKCGAVHAISHEPL-UHFFFAOYSA-N 409.267 4.785 30 40 HJEB COc1cc2c(cc1OC)-c1cc(-c3c(C)[nH]c4ccccc34)c(C#N)c(=N)n1CC2 5324658 KQEZLZONUFMMBA-UHFFFAOYSA-N 410.477 4.536 30 40 HJEB biogenic CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2)cc1 5924988 AJXVVJAUQHSRGN-HXUWFJFHSA-N 405.475 4.930 30 40 HJEB CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1cc2cccc(OC)c2o1 9095798 WAYMZVNVAKLXSI-UHFFFAOYSA-N 418.478 4.566 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cccc(Br)c1 57478224 FRTXRBNBZAAFSQ-SFHVURJKSA-N 424.294 4.581 30 40 HJEB COc1cccc(F)c1C(=O)c1cc(Cl)ccc1C#CCNC(=O)OC(C)(C)C 72191263 MCBGQQLCAFOZKH-UHFFFAOYSA-N 417.864 4.595 30 40 HJEB Oc1ccccc1/C=N/CC[C@@H](S)CC[C@@H](S)CC/N=C/c1ccccc1O 104373716 IXZLLZFKFPNVAK-GTWDFLEGSA-N 416.612 4.793 30 40 HJEB COc1cc(/C=N\c2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1cccc(C)c1 409040630 HFPIWGXBRHJUAI-OYKKKHCWSA-N 419.437 4.680 30 40 HJEB C=CCn1c(COc2ccc(F)cc2)nnc1SCc1nnc(-c2ccccc2)o1 3534997 XRLBUUHGXNKYGI-UHFFFAOYSA-N 423.473 4.525 30 40 HJEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ccccn2)cc1 4863925 QBKCPLGHFYQDRO-FQEVSTJZSA-N 402.450 4.755 30 40 HJEB N#CCC[C@@H](C#N)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 13108702 UBKDDUGNTIYPLX-HNNXBMFYSA-N 420.563 4.862 30 40 HJEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(F)cc1 15946627 DLDPUVAZHBPEON-MGXYOJEMSA-N 415.515 4.828 30 40 HJEB CC1=C(C(=O)OCC(C)C)[C@@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19624851 AIDRRIXPFHDLJX-HYBUGGRVSA-N 416.521 4.642 30 40 HJEB CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)ccc1OCC#N 33703899 LZVDVCMBOWREMW-UHFFFAOYSA-N 409.511 4.612 30 40 HJEB Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(C(=O)c1ccc(Cl)cc1)[C@H]1CCCN21 102407501 BZFLYVSUGVXFCG-QPPBQGQZSA-N 416.912 4.752 30 40 HJEB CN(c1c(F)cccc1F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 103709741 NYORUCSEPSOPNQ-UHFFFAOYSA-N 419.293 4.828 30 40 HJEB C=CCSc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1cccnc1 219808616 ZHBWUBDUBZFBQL-UHFFFAOYSA-N 403.507 4.542 30 40 HJEB COC(=O)c1ccc(Oc2c(N)cc(C#N)n2Cc2ccc(Cl)cc2Cl)cc1 225887460 FTGADBYRWZZAAG-UHFFFAOYSA-N 416.264 4.876 30 40 HJEB C=CCn1c(CCCCCCC)nnc1SCC(=O)Nc1ccc(OC)cc1 408560371 HEVNZFKYPFYOKS-UHFFFAOYSA-N 402.564 4.716 30 40 HJEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccccc1C 409357639 BCYWSBKFDRNMJH-UHFFFAOYSA-N 424.595 4.937 30 40 HJEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccccc1 3191554 NIULEIQNHKCTQB-NLRVBDNBSA-N 402.494 4.861 30 40 HJEB C=CCn1c(SCC(=O)c2cc(C)n(CC=C)c2C)nnc1-c1ccccc1OC 6076737 PHFMABJTRPSTGF-UHFFFAOYSA-N 422.554 4.719 30 40 HJEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1F 9663574 FTCLKPWSUAUOAC-UHFFFAOYSA-N 424.428 4.783 30 40 HJEB CCc1ccc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)cc1 13680820 PXAXEKGKGNASCA-OYKKKHCWSA-N 414.457 4.987 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)Oc1ccccc1 13850520 WLIJDUPHQSDLSA-QGZVFWFLSA-N 408.527 4.643 30 40 HJEB C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O 14780953 MHYBVRYBSLBMGT-FQEVSTJZSA-N 422.477 4.565 30 40 HJEB biogenic,in-vitro COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(C)c2[C@@H]3c2ccccc2)cc1OC 18200075 KIWFBUFPDIZXDP-HXOBKFHXSA-N 415.493 4.694 30 40 HJEB CCc1ccc2nc(NCCNC(=S)Nc3ccccc3Cl)c(C#N)cc2c1 35311041 OQYBHNLJWXNGGZ-UHFFFAOYSA-N 409.946 4.721 30 40 HJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3cc(Cl)ccc3C)N(C)C2=O)cc1C 101651002 NQEXNWFQVIFXTJ-JQBIEYAESA-N 415.946 4.855 30 40 HJEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Br)c1OC(C)C 408593474 PSMZQBOTVBLSHB-KEBDBYFISA-N 423.263 4.704 30 40 HJEB CCOc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(I)c1O 408691739 OIRFGBHKFPPNQE-RMKNXTFCSA-N 408.235 4.600 30 40 HJEB COC(=O)COc1ccc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc1 409387585 ROJRCEUZLYDPIP-DHRITJCHSA-N 416.389 4.974 30 40 HJEB O=C(c1cc(F)ccc1OCc1ccccc1)[C@@H]1O[C@H]1c1ccc2c(c1)OCCCO2 940955 BCMDGXDRJCDIAR-DQEYMECFSA-N 420.436 4.889 30 40 HJEB Oc1ccc(Br)cc1/C=N/Nc1ccnc(SCc2ccccc2)n1 9031792 YZMOSJNPFJGDBJ-SRZZPIQSSA-N 415.316 4.683 30 40 HJEB COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4cccs4)ccc3C2=O)c1 12861444 BPFHJSNGASULNY-ODLFYWEKSA-N 408.431 4.601 30 40 HJEB biogenic Cc1ccc(-n2c(SCc3ccccc3C#N)nc3ccccc3c2=O)cc1F 22001281 UWZHSLKTTSQETC-UHFFFAOYSA-N 401.466 4.997 30 40 HJEB CCOC(=O)C1=C(C)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(Cl)c1 36611771 CNIHUHQKAMJEFC-LJQANCHMSA-N 404.890 4.943 30 40 HJEB COc1cc(OC)c(OC)cc1/C=C1/S/C(=N/c2cccc(Cl)c2C)NC1=O 96835975 LOEBCZWWXMRZKX-GIJQJNRQSA-N 418.902 4.566 30 40 HJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)C)cc1 102531126 HUXVCKLYIREACG-YDJIHCHBSA-N 413.901 4.532 30 40 HJEB Cc1ccc(NC(=O)COc2ccccc2C=C2C(=O)c3ccccc3C2=O)c(C)c1 408575874 ODEANTXCSDLLOC-UHFFFAOYSA-N 411.457 4.784 30 40 HJEB N#CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc1 408632406 FPHOBPNUNSBEJY-WJDWOHSUSA-N 413.842 4.510 30 40 HJEB C=CCOc1ccc(/C=C2\C(=O)N(CCC3=CCCCC3)C(C)=C2C(=O)OC)cc1 409057771 HYEQIPZUYQRUQR-XLNRJJMWSA-N 407.510 4.815 30 40 HJEB COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1cc(C)ccc1C 2792045 XZBYEVGUPQQPGV-AUEPDCJTSA-N 418.469 4.591 30 40 HJEB Cc1ccsc1CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1cccs1 9741756 GFJFEWNIMLGDMM-UHFFFAOYSA-N 412.584 4.527 30 40 HJEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCN1CCOCC1 19816082 YFQHDNPYDVBEAI-UHFFFAOYSA-N 401.535 4.712 30 40 HJEB O=C1C[C@@H](c2ccc(OCc3ccccc3)cc2)C2=C(O1)C(=O)c1ccccc1C2=O 20737324 RYNUPUJPDNGGJU-NRFANRHFSA-N 410.425 4.629 30 40 HJEB O=C1/C(=N\O)c2ccc(Cl)c(Cl)c2N1CCOc1ccc2ccccc2c1 46084894 VJSMYXJQPQUZFE-NKFKGCMQSA-N 401.249 4.751 30 40 HJEB COc1ccc(N2C(=O)C(=O)/C(=C(O)/C=C/c3ccccc3)[C@@H]2c2ccccc2)cc1 103891085 CBUJTHIQHAEXNJ-ABTRQFNXSA-N 411.457 4.878 30 40 HJEB C=CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccc(F)cc1 224919516 NWVLSTVAIMKTEV-UHFFFAOYSA-N 404.688 4.623 30 40 HJEB O=C1NC(=Nc2cccc(Br)c2)S/C1=C\c1cc(Cl)ccc1O 408740083 DCLGRWGMXBPPFI-AUWJEWJLSA-N 409.692 4.700 30 40 HJEB C=CCc1cc(/C=C2\SC(=Nc3ccc(OCC)cc3)NC2=O)cc(OCC)c1O 408817998 XOJVKWACPKPRBT-ZHZULCJRSA-N 424.522 4.810 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccccc1Br 409406419 QNUSWRYVLOSRQC-UHFFFAOYSA-N 404.267 4.708 30 40 HJEB CCOC(=O)c1cc(C#Cc2ccccc2)c(C(=O)OCC)cc1C#Cc1ccccc1 2266814 IXMYEZFLGBUBFW-UHFFFAOYSA-N 422.480 4.840 30 40 HJEB N#CCCn1cc([C@H](CC(=O)c2ccc3c(c2)CCCC3)C(=O)O)c2ccccc21 4934560 MNQWWRKABZPQIU-NRFANRHFSA-N 400.478 4.875 30 40 HJEB O=C1C[C@H](S/C(=N\c2ccccc2)Nc2ccccc2)C(=O)N1c1ccc(F)cc1 12376646 MUXSULRFKZRKTD-FQEVSTJZSA-N 419.481 4.991 30 40 HJEB Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C\c2cc(Cl)ccc2O)cc1 17429163 QBIJGAKQLQRDLW-XKZIYDEJSA-N 400.887 4.905 30 40 HJEB CCNc1c(/N=C(\O)Nc2ccc(Br)cc2)c(=O)oc2ccccc12 28048741 DGEHYYXMGNVPSW-UHFFFAOYSA-N 402.248 4.645 30 40 HJEB CCOC(=O)/C=C1/CS/C(=N\c2ccc(C)cc2)c2c(c(C#N)c3ccccn23)N1 32603882 LUGJMYDKIMNNLJ-CYVGHIJSSA-N 416.506 4.803 30 40 HJEB CC(C)c1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 51318740 CLVKRPJOQCDCOO-CCEZHUSRSA-N 412.555 4.793 30 40 HJEB Cc1c(O)ccc2c(CN(C)C/C(O)=N/c3cccc4ccccc34)cc(=O)oc12 82089361 PQIBPUDEURJYCA-UHFFFAOYSA-N 402.450 4.680 30 40 HJEB COc1ccccc1/N=C/c1c(Nc2ccccc2OC)nc2c(C)cccn2c1=O 5615670 USPMDQLAXFEYJF-MFKUBSTISA-N 414.465 4.514 30 40 HJEB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCc1cn2ccccc2c1C#N 12822466 NBKILQTVTLRLMM-UHFFFAOYSA-N 409.804 4.924 30 40 HJEB C=CCn1c(S[C@@H](C)C(=O)NC)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 19297734 KKKHWLLJYQYUJW-ZFWWWQNUSA-N 418.632 4.570 30 40 HJEB CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(C)c([N+](=O)[O-])c3)c2C)C(=O)N1CC 59104807 CLJHZZRTZOJUPF-XCIVBZDSSA-N 412.515 4.623 30 40 HJEB C=CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C2CCC2)CC1 72345299 GBMUYDJXGXUMNI-UHFFFAOYSA-N 416.565 4.607 30 40 HJEB C=CCN(c1c(C)cc(C)cc1C)S(=O)(=O)c1ccc(OC)c(Br)c1 224884800 YSWKYGAPAXMKRV-UHFFFAOYSA-N 424.360 4.764 30 40 HJEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1OCc1ccccc1Cl 408897102 VRECMNLFSUNOSH-FOKLQQMPSA-N 412.833 4.677 30 40 HJEB COc1ccc(N=C2S/C(=C\c3cccn3-c3ccc(OC)cc3)C(=O)N2C)cc1 408954651 UIZRYAIPAMTUHI-IRZHRRCCSA-N 419.506 4.728 30 40 HJEB CC[C@H](C)Oc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1 409296303 SUPQJQRFVWFQRW-ZDUSSCGKSA-N 414.303 4.527 30 40 HJEB CC[C@H]1CCc2c(sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c2C#N)C1 2103571 SXDCQRXNSQHSMH-ZETCQYMHSA-N 402.335 4.906 30 40 HJEB CCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 5793637 KGPKOJXPKLXMPK-ZDUSSCGKSA-N 413.568 4.660 30 40 HJEB N#Cc1ccccc1Cn1cc(/C=C2\NC(=O)N(c3ccccc3)C2=O)c2ccccc21 13749322 AMFSZPGGJOUPQZ-UCQKPKSFSA-N 418.456 4.659 30 40 HJEB CSc1ccc(NC(=O)NCCNc2nc3c(C)cc(C)cc3cc2C#N)cc1 35312864 ZJBJXMBNYHUKRO-UHFFFAOYSA-N 405.527 4.679 30 40 HJEB O=C(NC1CCCCC1)c1c(/N=C\c2ccc([N+](=O)[O-])o2)sc2c1CCCC2 100958822 OGRGSAHUBIOUGW-MTJSOVHGSA-N 401.488 4.941 30 40 HJEB C=CCN(c1ccc(F)cc1F)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224625641 QPRFBPNSYWUTAQ-UHFFFAOYSA-N 408.253 4.662 30 40 HJEB C=CCN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(OC)cc1 224864475 XJCAQDKHHFBPBR-UHFFFAOYSA-N 405.825 4.749 30 40 HJEB CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)SC1=Nc1ccc(C(=O)O)cc1 408961074 QUMJFLZLTSRDQD-UBWZAKNHSA-N 421.522 4.609 30 40 HJEB Cc1nn(C(C)C)c(C)c1CN1CCC[C@@H]1c1cccc(Nc2ccc(C#N)nc2)n1 585294029 CYMWHXKNHVTWRI-HSZRJFAPSA-N 415.545 4.823 30 40 HJEB N#Cc1ccc(C(=O)Nc2nc(-c3cccs3)c(C(=O)C(F)(F)F)s2)cc1 4069827 XSTDPHXGYBXJLS-UHFFFAOYSA-N 407.398 4.741 30 40 HJEB Cc1ccc(CC(=O)[C@@H]2[C@@H](c3ccoc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1 8873373 CAZIRBBXZKSBAF-TWJOJJKGSA-N 419.484 4.801 30 40 HJEB N#Cc1ccc(/N=N/c2sc(N3CCOCC3)nc2-c2ccccc2)c(C#N)c1 16492299 MOWNIEJQJRPYJY-OCEACIFDSA-N 400.467 4.805 30 40 HJEB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)/C=C\c2ccccc2)c1C#N 16991800 OWPOWIBQGJEYOX-NTMALXAHSA-N 402.475 4.900 30 40 HJEB C=CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1Cl 19594699 VOSOPYMHXCNAQZ-FQEVSTJZSA-N 421.880 4.646 30 40 HJEB Cc1nc(COc2ccc(/C=C/C(=O)c3ccc(O[C@H](C)C(=O)O)cc3)cc2)cs1 39982752 BAVLGYPDHNNOPQ-FDYAIDJWSA-N 423.490 4.779 30 40 HJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)no1 102714558 BFCWCTWLYAVIFG-JBCNATCCSA-N 402.450 4.733 30 40 HJEB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccccn1 107599284 UJHYNBKUXLYTJF-OGLMXYFKSA-N 419.488 4.748 30 40 HJEB C#CCOc1c(Cl)cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)cc1OC 408634967 VXTQBJIJJUPVOF-BOPFTXTBSA-N 415.854 4.720 30 40 HJEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OC)c1OCc1cccc(C)c1 408818577 YKVRUCWJCXEBRB-MOSHPQCFSA-N 409.507 4.977 30 40 HJEB COC(=O)c1cccc(/N=C\c2cc(C)n(-c3ccc(Cl)c(C(=O)O)c3)c2C)c1 408949944 TVGBPIAOZORUAE-MSXFZWOLSA-N 410.857 4.983 30 40 HJEB C#CCOc1c(I)cc(/C=N/c2cccc(C)c2C)cc1OC 409214149 WOUJDXLNVYRXAQ-CIAFOILYSA-N 419.262 4.679 30 40 HJEB O=C1C[C@@H](c2ccco2)c2c(ccc3c2O/C(=C\c2ccccc2OC(F)F)C3=O)O1 524734673 BBPDAIDAXNIQNY-KPYNCUPYSA-N 424.355 4.938 30 40 HJEB CCCC(=O)NC(Nc1sc2c(c1C#N)CCCC2)(C(F)(F)F)C(F)(F)F 2050117 ICXLNAAQMCVWFP-UHFFFAOYSA-N 413.387 4.648 30 40 HJEB C#CCn1cc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)c2ccccc21 4631237 NXGJWAQKRBKJKR-WMOWQXFYSA-N 415.518 4.525 30 40 HJEB O=C1N/C(=N/c2ccccc2F)S/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 5376598 TZDVSSPJQBZART-WOJGMQOQSA-N 409.398 4.886 30 40 HJEB Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 8464094 DVIUSHIVJRYLSY-NRFANRHFSA-N 418.880 4.822 30 40 HJEB C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1cc2ccccc2o1 9328146 ISLAEZMWDVLRCN-UHFFFAOYSA-N 400.463 4.724 30 40 HJEB C=CCNC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCCC2 16713627 PADUDZZCRUYURB-UHFFFAOYSA-N 419.344 4.558 30 40 HJEB COc1cc2cc(C#N)c(SCC(=O)Nc3ccc(C(C)C)cc3)nc2cc1OC 35288926 KQHMLQJEHBDIBT-UHFFFAOYSA-N 421.522 4.978 30 40 HJEB Fc1c(F)c(F)c(-c2nnc(-c3c(F)c(F)c(F)c(F)c3F)o2)c(F)c1F 100064949 IXTLPVLHPRQLGS-UHFFFAOYSA-N 402.147 4.795 30 40 HJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccco2)sc1C 102862819 OJNBPISZWHMADB-UYTDBDHRSA-N 414.870 4.633 30 40 HJEB C=CCNC(=O)C1(Cc2cccc(-c3ccccc3C)c2)CCN(C(=O)C(C)C)CC1 257255178 KGMAZDPWWIHSCG-UHFFFAOYSA-N 418.581 4.772 30 40 HJEB COc1cc(/C=N/OCc2ccccc2C#N)c([N+](=O)[O-])cc1OCc1ccccc1 408590151 GHLRGHPGGYARDB-AFUMVMLFSA-N 417.421 4.605 30 40 HJEB C=CCc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(OCC)c1O 409087724 JOYNZWYEVYCKGN-FOKLQQMPSA-N 409.364 4.892 30 40 HJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(N3CCCCCC3)o2)C1=O 409172546 KMWYEEMHMYOAJY-CPNJWEJPSA-N 407.495 4.768 30 40 HJEB Cc1cc(Br)cc(C)c1/N=C1/C(=O)Nc2ccc(Br)cc21 704832 HSAINJZHUYRNMM-UHFFFAOYSA-N 408.093 4.901 30 40 HJEB CCCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)Nc3sc(C#N)c(N)c32)cc1 4813629 HCZKBWKBCSAWMF-SFHVURJKSA-N 411.527 4.775 30 40 HJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](C)CC2=O)N1 4944128 OSVSSNQVKQUWLM-LRTDBIEQSA-N 407.901 4.588 30 40 HJEB C/N=C1/S/C(=C\c2cn(CCOc3ccccc3C)c3ccccc23)C(=O)N1C 17167437 QCAJXRBXIOONON-WRKLRJIISA-N 405.523 4.561 30 40 HJEB Cc1nn(C)cc1C(=O)/C=C/c1cc(Br)ccc1OCc1ccccc1 95363279 QHSHCEXUFZSBMI-CSKARUKUSA-N 411.299 4.966 30 40 HJEB Cc1ccc(-c2nc(C)c(C(=O)N[C@H](C#N)c3cccc(Br)c3)s2)o1 95393521 RKKIONBMAUPVMR-CQSZACIVSA-N 416.300 4.777 30 40 HJEB O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Cl)cc1 102589296 YLRLPDHIXNSVSU-WOOAAIBNSA-N 411.816 4.694 30 40 HJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc(C(C)C)cc2)no1 102715744 UPHFVXOXHIBVOX-NHFXJNLRSA-N 406.438 4.634 30 40 HJEB COc1cccc([C@@H]2CC(=O)N(c3ccccc3Cl)C3=C2C(=O)CCC3)c1OC 4944922 ZTWKJIJJJNQFMV-HNNXBMFYSA-N 411.885 4.885 30 40 HJEB Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)n(C2CCCC2)c1C 8134599 LXSLIKXNUSTEPS-UHFFFAOYSA-N 400.573 4.768 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O)c1ccc(Br)cc1 9191743 VVXWVIOCRCAKBY-GRSHGNNSSA-N 422.234 4.680 30 40 HJEB COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OCc1ccccc1 13914763 HSPJEMYPGDPLRD-LPYMAVHISA-N 422.397 4.537 30 40 HJEB CCOC(=O)c1c(NC(=O)CN=C(SC)SC)sc(C)c1-c1ccccc1 16682999 NKYMQRFGGFVDLL-UHFFFAOYSA-N 422.597 4.921 30 40 HJEB Cn1ncc(/N=C/c2c(O)ccc3ccccc23)c1C(=O)Nc1cccc(Cl)c1 18119365 TXOZHPIBSHQBCN-WYMPLXKRSA-N 404.857 4.935 30 40 HJEB CCOc1cc(/C=C2/Cc3ccccc3C2=O)ccc1OCC(=O)Nc1ccccc1 96766635 PCLHMKVLRQRJCP-ZHZULCJRSA-N 413.473 4.925 30 40 HJEB COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NC3CC3)n2)cc1 803757 QWWPTDUEDYXPOM-UHFFFAOYSA-N 421.547 4.728 30 40 HJEB COc1cccc(C(=O)Nc2sc(C(=O)Nc3ccccc3C)c(C)c2C#N)c1 870712 FRNGJIJYLQJBBK-UHFFFAOYSA-N 405.479 4.750 30 40 HJEB C=C(C)CSc1nc2nc3c(cc2c(=O)n1-c1cccc(C)c1)COC(C)(C)C3 1250379 MZIPSXDRSYZPNM-UHFFFAOYSA-N 407.539 4.609 30 40 HJEB CC1(C)Cc2c(sc(NC(=O)COc3cccc4ccccc34)c2C#N)C(C)(C)N1 1259959 XLSUVBHJXTVXSV-UHFFFAOYSA-N 419.550 4.950 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1C1CCCCC1 3302654 MKMVUJZFJPBWST-UHFFFAOYSA-N 422.501 4.844 30 40 HJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccs2)sc1C 4427086 YXQSEIKRKBXYIB-AWEZNQCLSA-N 402.522 4.666 30 40 HJEB COCCn1c(C)cc(C2=CSC(=C3C=CC(=NC(=O)c4ccco4)C=C3)N2)c1C 9386478 NORBVZCHLYZVKM-UHFFFAOYSA-N 421.522 4.598 30 40 HJEB CC(C)C(=O)Nc1ccc(N[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 12606677 JWFSWUYQISVWQK-HNNXBMFYSA-N 424.570 4.922 30 40 HJEB C=CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccc(Cl)cc2)c2cc(C)ccc21 32092730 AVOSYXYQWFYAPY-QHCPKHFHSA-N 418.884 4.645 30 40 HJEB C#CCOc1c(Cl)cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1OC 409096147 FNNVNUKSTSGGGO-AUWJEWJLSA-N 407.775 4.872 30 40 HJEB C#CCOc1c(I)cc(/C=N/c2ccc(C)cc2C)cc1OC 409215489 ZULSBESCECQLHD-CIAFOILYSA-N 419.262 4.679 30 40 HJEB N#Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2cccs2)N3)cc1 999021 FITXCLRWDSMQLY-CZUORRHYSA-N 417.416 4.729 30 40 HJEB O=C(CO/N=C/c1ccc(Br)cc1)NC(c1ccccc1)c1ccccc1 3324227 PSZWRTWQLBYAKX-BUVRLJJBSA-N 423.310 4.705 30 40 HJEB COc1cc(/C=N/OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc(Cl)c1OC 3325088 JZGXYTCYRVDBQG-ZMOGYAJESA-N 418.921 4.535 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(CC)C[C@](C)(O)c4ccccc4)[C@H]3C[C@H]12 4364850 HTXWDJQLFQMPGP-WIAZEZMVSA-N 411.586 4.530 30 40 HJEB O=C1CCCC2=C1[C@H](c1ccc(F)cc1)C=C1c3cc4c(cc3CCN12)OCCCO4 5483149 YPNMUWBCZPEHRD-FQEVSTJZSA-N 417.480 4.991 30 40 HJEB CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 6720443 WFJDMTOYHCNXEZ-NRFANRHFSA-N 411.299 4.976 30 40 HJEB O=C1N/C(=N/Cc2ccccc2)S/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 17123117 XIRCSBWMXVQOMF-XDHOZWIPSA-N 405.435 4.615 30 40 HJEB O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)C[C@@H]2C[C@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O 32121700 ANFAMAIDLPGAQY-HDKOGOJZSA-N 418.405 4.538 30 40 HJEB C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)[C@H]2C[C@@H]2C)CC1 257341814 ZMBSEVAUDJJVNR-RXVVDRJESA-N 422.594 4.525 30 40 HJEB C#CCOc1c(/C=N/c2sc(C)c(C)c2C#N)cc(Br)cc1OC 408818785 QOLMYKWPEBVSFQ-UFFVCSGVSA-N 403.301 4.770 30 40 HJEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(N2CCCC2)c(F)c1 409119764 SVSJIPOLTSLIET-PDGQHHTCSA-N 401.894 4.971 30 40 HJEB CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCC(=O)O 409199131 BIDSTBWRPORWQZ-UFFVCSGVSA-N 406.276 4.679 30 40 HJEB CC(=O)n1c(C)c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 1531384210 FHJUJYZIEVHJSI-JVWAILMASA-N 420.472 4.869 30 40 HJEB Cc1cc2cc(C#N)c(N3CCCN(C(=S)Nc4ccccc4)CC3)nc2cc1C 1356395 MIRRGNXPUSGGPU-UHFFFAOYSA-N 415.566 4.632 30 40 HJEB COc1ccc2cc([C@@H](C)C(=O)NCCSCc3ccccc3C#N)ccc2c1 8937657 BNJNRQPEKTVDDJ-QGZVFWFLSA-N 404.535 4.873 30 40 HJEB COc1ccc(-c2csc(C3=C(N)N(c4ccccc4C(C)C)CC3=O)n2)cc1 9423304 LRJNPSIWBVUOEP-UHFFFAOYSA-N 405.523 4.659 30 40 HJEB Cc1nc(-c2ccccc2)sc1C(=O)[C@@H]1[C@H](c2ccccc2[N+](=O)[O-])C1(C#N)C#N 12953770 ITWHASFVDJHMHL-ROUUACIJSA-N 414.446 4.657 30 40 HJEB COc1ccc(C(=O)CSc2nc(-c3ccccc3F)ccc2C#N)cc1OC 19853615 XIZJFKLHTNUJNE-UHFFFAOYSA-N 408.454 4.752 30 40 HJEB Cc1ccc2nc(NCCCNC(=O)C34CC5CC(CC(C5)C3)C4)c(C#N)cc2c1 35313097 IMVFVITYUUOQMC-UHFFFAOYSA-N 402.542 4.550 30 40 HJEB O=C1C(=O)N(c2ccccn2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc(Cl)cc1 102802189 LTXLKWOFIYGOHO-LFVOPCPISA-N 408.816 4.500 30 40 HJEB Cc1c(Cl)cccc1NC(=O)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F 104572133 RUQVXNDGYBXHTB-LBPRGKRZSA-N 415.639 4.782 30 40 HJEB CCOc1cc(/C=C/C(=O)c2ccccc2)cc(I)c1OC 408621797 OAYUJXLFVPYVSY-MDZDMXLPSA-N 408.235 4.595 30 40 HJEB N#Cc1ccc(CSc2nnc(NC(=O)c3cccc(C(F)(F)F)c3)s2)cc1 3372572 WVAYHJPLMFIDLE-UHFFFAOYSA-N 420.441 4.973 30 40 HJEB CCOc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)OC)CCC3)c1O 4150752 YULZUNWXXACKIX-AWQFTUOYSA-N 424.316 4.641 30 40 HJEB Cc1ccc(-c2nc3n(n2)[C@@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N3)cc1 4279862 XGHRXGSBUZOXTB-NRFANRHFSA-N 400.482 4.617 30 40 HJEB N/C(=N\c1ccc2ccccc2c1)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O 4413526 IXBAELKGHIHFIV-SFHVURJKSA-N 409.898 4.505 30 40 HJEB C=C(C)COc1ccc2c(c1)c1ccnc3c4ccc(OC)c(OC)c4c(=O)n2c13 6624595 KMOKYKXGVWHIPO-UHFFFAOYSA-N 400.434 4.564 30 40 HJEB biogenic N#Cc1ccc(/C=C/C(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1 9536702 QVFAVBIHHGDQID-JXMROGBWSA-N 402.475 4.638 30 40 HJEB COc1ccc(/C=C2\CSC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC 12907882 SXZBYUVSZLNKJM-BEQMOXJMSA-N 412.507 4.504 30 40 HJEB COC(=O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(C(=O)OC)cc3)cc2)cc1 18089244 CKDMGPPZAUDRLJ-RYQLWAFASA-N 400.434 4.761 30 40 HJEB CC(C)CN(Cc1c(O)ccc2c1O/C(=C\c1ccc3c(c1)OCO3)C2=O)CC(C)C 20649431 JYCCUAQPYPPWOO-RMORIDSASA-N 423.509 4.851 30 40 HJEB C/N=C1/S/C(=C/c2ccc(OCc3cccc4ccccc34)c(OC)c2)C(=O)N1C 408928370 AMACROWMJLOCJF-ASAQIREPSA-N 418.518 4.959 30 40 HJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc1 409365502 ZYNHYSCVZNQTLP-DEDYPNTBSA-N 422.506 4.543 30 40 HJEB COc1ccc(-c2ccc(C#N)c(SCC(=O)N[C@@H](C)c3ccccc3)n2)cc1 658846 HMWDSGDYBPXVDY-INIZCTEOSA-N 403.507 4.598 30 40 HJEB CCCOc1ccc(/C=N/n2cnnc2SCc2ccccc2Cl)cc1OC 1917912 IBNFFMVBCLOHTE-FSJBWODESA-N 416.934 4.903 30 40 HJEB CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(OC)c2)C[C@H]1c1c(F)cccc1Cl 4919154 NFKAVPSFGLTERN-KKSFZXQISA-N 402.849 4.807 30 40 HJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc(C)cc2)C2=C(C[C@H](C)CC2=O)N1 4944100 SZSXSJRSDYAIGH-HJPURHCSSA-N 401.510 4.551 30 40 HJEB CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O 9483653 GDWXOBTUMKNTEP-JSKDENIMSA-N 407.249 4.940 30 40 HJEB O=C(c1cc([N+](=O)[O-])ccc1N1CCCCC1)N1CCCS/C1=N\c1ccccc1 12546752 LUBNKPZLVOEDFA-FCQUAONHSA-N 424.526 4.852 30 40 HJEB N#CCCN(C(=O)COC(=O)c1ccc(-c2ccccc2)s1)c1ccccc1F 21463173 RMJSLHWHTQURAI-UHFFFAOYSA-N 408.454 4.658 30 40 HJEB CC(C)NC(=O)Nc1ccc(C(=O)/C=C/c2cccc(NC(=O)C(F)(F)F)c2)cc1 32831746 AGDVWAJSRQQDLK-IZZDOVSWSA-N 419.403 4.613 30 40 HJEB Cc1ccccc1/N=C1/S[C@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C 101651186 SSEWTRDKSQCIFS-LRWZUSMTSA-N 401.919 4.547 30 40 HJEB CCOC(=O)CCc1c(C)c(C#N)c2[nH]c3ccccc3n2/c1=N/c1ccc(C)cc1 102798604 UWOWRLMALFAWEY-SOYKGTTHSA-N 412.493 4.637 30 40 HJEB C=CCOC(=O)/C=C/c1ccc(OC)c(OCc2ccc(Br)cc2)c1 216899437 FACDCDHOLTXOLU-YRNVUSSQSA-N 403.272 4.779 30 40 HJEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3C[C@H](C(C#N)C#N)[C@H]2C(C)=O)C1 253596361 QKUGQBYOVUWJNH-JDCVGWBSSA-N 422.569 4.976 30 40 HJEB O=C(Oc1ccc(/C=N\Nc2nc3ccccc3s2)cc1)c1ccc([N+](=O)[O-])cc1 408730882 VGLUUIYPAOARMZ-XKZIYDEJSA-N 418.434 4.870 30 40 HJEB Cc1ccc(NC(=O)COc2cccc(/C=N/c3cccc(C(=O)O)c3)c2)cc1C 409376534 YWWOZWZLQFUDQM-AFUMVMLFSA-N 402.450 4.770 30 40 HJEB CCOc1ccccc1/C=N/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 5718882 NEMPRTFTLPXVJG-JJIBRWJFSA-N 406.507 4.587 30 40 HJEB C=CCSC1=NC(C)(C)C[C@@]2(C[C@@H](c3ccccc3)c3ccc(O)c(O)c3O2)N1 5823676 IFGKIGVDILAGBM-SBUREZEXSA-N 410.539 4.756 30 40 HJEB Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nccs2)cc1 8914754 OPOXNNUEBKUEOD-LJQANCHMSA-N 416.458 4.981 30 40 HJEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nccn2-c2ccccc2C)c1 10880527 IAHVHQDEBXPGRU-UHFFFAOYSA-N 404.539 4.837 30 40 HJEB C=CC[n+]1c(-c2ccc(Cl)cc2)csc1Nc1ccc(S(=O)(=O)O)cc1 16737560 BULWOPROMRZMFM-UHFFFAOYSA-O 407.924 4.532 30 40 HJEB Cc1cccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C)nn2[C@@H]3c2cc(F)cc(F)c2)c1 18222437 UOKMLRRJXCYBRS-IVZQSRNASA-N 406.436 4.589 30 40 HJEB COc1c2c(cc3c1[C@H](CC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C)N(C)CC3)OCO2 36367830 PXGZVCMWRIZPLL-LTPVEEIWSA-N 411.542 4.851 30 40 HJEB biogenic Cc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]1 95681789 YGVRSXJNRYYOAC-UHFFFAOYSA-N 400.138 4.913 30 40 HJEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccccc1[N+](=O)[O-] 409289811 IHVVCNKVHFZPLC-UHFFFAOYSA-N 410.389 4.600 30 40 HJEB O=C1CCCC2=C1[C@H](c1cccc(Cl)c1Cl)n1nc(-c3ccco3)nc1N2 4279576 VDCYALDQSVGNPH-KRWDZBQOSA-N 401.253 4.867 30 40 HJEB O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)C(c1ccccc1)c1ccccc1 5423563 SWIKMCOFFYSSSS-NKFKGCMQSA-N 411.501 4.736 30 40 HJEB C=CCOc1ccccc1[C@H]1Nc2ccccc2S(=O)(=O)N1Cc1ccccc1 6361788 CJNFPJUEASMLDB-QHCPKHFHSA-N 406.507 4.567 30 40 HJEB C/C(=N\Nc1cc(C)c2cc(Cl)ccc2n1)c1ccc(N2CCN(C)CC2)cc1 8708305 AFEUZGDJEWJQID-YZSQISJMSA-N 407.949 4.785 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](C)Oc1ccccc1 13850561 QIUYFBHOJALCMB-QGZVFWFLSA-N 422.554 4.897 30 40 HJEB O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)n1nc(SCc3ccccn3)nc1N2 18198668 WYNNAEBLORYINN-IBGZPJMESA-N 423.929 4.641 30 40 HJEB Cc1ccc(CN2CCN(/N=C/C(Br)=C/c3ccccc3)CC2)c(C)c1 32694186 JHCAOIGVSWSXLG-QEPGBLDRSA-N 412.375 4.843 30 40 HJEB Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4C[C@@H](C)O[C@H](C)C4)o3)o2)cc1C 33027115 OWAWOODWWNHRNE-IAGOWNOFSA-N 407.470 4.616 30 40 HJEB C#CCn1cc(CN(Cc2ccccn2)C2CC(C)(C)NC(C)(C)C2)c2ccccc21 36740502 CSISULYSYYIACX-UHFFFAOYSA-N 414.597 4.981 30 40 HJEB O=C1/C(=N\Nc2nncc3ccccc23)c2ccccc2N1Cc1ccccc1Cl 102978130 YEYIZJZGAVKTRT-QLYXXIJNSA-N 413.868 4.646 30 40 HJEB CC(C)COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1Br 408600729 FRBXWFQTIJBZSY-RGVLZGJSSA-N 406.349 4.804 30 40 HJEB Cn1cc(Br)c(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)n1 2744606 OUZHBPHLENRFMZ-SNVBAGLBSA-N 421.364 4.519 30 40 HJEB COc1ccccc1/N=C1\Sc2nc3c(C)cc(C)cc3cc2CN1CCCO 4858450 LUXGJNAVAQJMEP-VHXPQNKSSA-N 407.539 4.838 30 40 HJEB CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1 5025185 QTQZDKBWESGGBV-FHWLQOOXSA-N 408.546 4.843 30 40 HJEB N#CCCn1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nc2ccccc21 6650274 DDWTYQDIXCJREE-UHFFFAOYSA-N 401.491 4.837 30 40 HJEB C#CCOc1ccc(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 6960596 XHJMCCZZRYTFFJ-IBGZPJMESA-N 415.898 4.562 30 40 HJEB COc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S1 8821105 IYCJJCRPMHRUBJ-XDHOZWIPSA-N 421.434 4.755 30 40 HJEB COc1cccc2cc(C(=O)/C=C/c3cc4ccccc4nc3N3CCOCC3)oc12 12820894 RZCZOLZHRGOSCT-MDZDMXLPSA-N 414.461 4.722 30 40 HJEB O=C1[C@H](Cc2ccccc2)S/C(=N\N=C\c2ccccc2)N1[C@H]1C[C@H]2CC[C@H]1C2 107861545 GRQBEHXCOLDOCW-DPBULIITSA-N 403.551 4.752 30 40 HJEB CN1C(=O)/C(=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c2ccccc21 409118056 MVSNSAOKNCQKDH-ODAPSEPPSA-N 417.534 4.970 30 40 HJEB COC(=O)c1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc1OC 924065 SMDVIYQJDQOHKF-XMMPIXPASA-N 414.461 4.703 30 40 HJEB Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1/N=C/c1cc(Br)ccc1O 1093685 ZFMNYBQZTKHJIM-KEBDBYFISA-N 415.247 4.616 30 40 HJEB CC[C@H]1S/C(=N/N=C/c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O 4940633 AETFSMINIPKYHT-NVHJWRPJSA-N 401.919 4.593 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1cc2ccccc2o1 6476894 ICRXXDRCTQTDLC-UHFFFAOYSA-N 404.495 4.917 30 40 HJEB COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)S2)cc1 8821106 WBCZLWZHTNOUPW-XDHOZWIPSA-N 421.434 4.755 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nc2ccccc2c1=O 9583244 WBEPSQYNVWUXIN-UHFFFAOYSA-N 420.321 4.620 30 40 HJEB C=CCn1c(SCC(=O)NC(C)(C)C)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 9944481 LKZBUDCXMDKJDY-CQSZACIVSA-N 418.632 4.714 30 40 HJEB COc1cc(/C=N/NCc2ccc(Cl)cc2)ccc1OCc1cccc(C#N)c1 10119053 UQUANTWVYATHCD-JFLMPSFJSA-N 405.885 4.923 30 40 HJEB O=[N+]([O-])c1ccc(/C=N/Nc2nc(C(Cl)(Cl)Cl)nc3ccccc23)cc1 13302374 PNNCLJLHXYWJOA-AWQFTUOYSA-N 410.648 4.811 30 40 HJEB COc1ccccc1[C@H]1C2=C(C[C@@H](c3ccc(O)cc3)CC2=O)Nc2onc(C)c21 13553056 CTARWZAPAWAXRO-IVZQSRNASA-N 402.450 4.655 30 40 HJEB Cc1ccc(/N=C2\S/C(=C\c3c(C)n(CC(=O)O)c4ccccc34)C(=O)N2C)cc1 17167556 IUWXHZPLERWUNR-YVOCRCSPSA-N 419.506 4.577 30 40 HJEB N#Cc1c(-c2ccc(Cl)cc2)nc(SCCOc2ccc(Cl)cc2)[nH]c1=O 28616554 VBIGILWCYJVQBD-UHFFFAOYSA-N 418.305 4.786 30 40 HJEB Cc1cccc(C)c1NC(=O)NCCCNc1nc2c(C)c(C)ccc2cc1C#N 35291933 NOQQOTROHCUFBG-UHFFFAOYSA-N 401.514 4.964 30 40 HJEB CC(C)(C)OC(=O)N1N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@]1(O)C(C)(C)C 408996970 CHFSTBSKUIFAKT-LBPRGKRZSA-N 410.330 4.551 30 40 HJEB CCN1C(=O)/C(=C\c2ccc(OC)c(C)c2OC)S/C1=N/c1ccc(OC)cc1 409234457 WUZWHSAGZLYEHR-PIJRJAKLSA-N 412.511 4.645 30 40 HJEB C/C(=N/OC(=O)c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1N1CCCC1 1402131 AHLNDARYEQPTSL-ROTLSHHCSA-N 411.811 4.935 30 40 HJEB Cc1sc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)c(C#N)c1C 2072171 APXROEPYXMESTN-UHFFFAOYSA-N 414.581 4.851 30 40 HJEB O=c1oc2c3c4c(cc2cc1/C=N/CCc1c[nH]c2ccccc12)CCCN4CCC3 2119067 RXRFKEVJVUGZGQ-JFLMPSFJSA-N 411.505 4.635 30 40 HJEB biogenic COc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2C)cc1 4107834 IPFWBFVZVSXXRM-HSHHTGOPSA-N 417.943 4.953 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(OC)cc1 5855430 MIFCENMVASKQJZ-UHFFFAOYSA-N 414.918 4.524 30 40 HJEB CC(C)CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccs1)C1=C(CCCC1=O)N2 6855603 YNNOWEHUHQKVPQ-INIZCTEOSA-N 401.557 4.534 30 40 HJEB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/Nc1c(F)c(F)cc(F)c1F 7140959 YIBRXAJKOHFUKW-HCBMXOAHSA-N 400.738 4.976 30 40 HJEB N#C[C@H](/C(=N/S(=O)(=O)c1cccs1)c1ccccc1)c1ccc2ccccc2n1 9090900 IAKJATVTXKUZKO-IWZUTMLHSA-N 417.515 4.782 30 40 HJEB Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)Nc2ccc(OC(F)F)c(Cl)c2)n1 10267115 BVWQSXJSSXNTJU-LLVKDONJSA-N 411.861 4.944 30 40 HJEB Cn1cc(/C=C2\Oc3c(ccc(O)c3CN3CCCCCC3)C2=O)c2ccccc21 28182438 QQQRMOCVPMLHGQ-UCQKPKSFSA-N 402.494 4.876 30 40 HJEB CCCN1C(=O)/C(=C/c2ccc(OC)c(O)c2)S/C1=N/c1ccc(OCC)cc1 97464929 NFBLEPZIZAUJLG-JHHKTYBCSA-N 412.511 4.814 30 40 HJEB N#Cc1ccc(Nc2cccc([C@@H]3CCCN3Cc3cnn(C4CCCC4)c3)n2)cn1 585295161 NTHCNXGBGLBFMI-QHCPKHFHSA-N 413.529 4.741 30 40 HJEB c1ccc(-c2c(-c3ccccc3)[n+](C[C@H]3CO3)c(-c3ccccc3)n2C[C@H]2CO2)cc1 4950585 OIMKLXXZGBJJEF-ZEQRLZLVSA-N 409.509 4.574 30 40 HJEB CN(C(=O)CSc1ccccc1C(=O)Nc1cccc(C#N)c1)C1CCCCC1 6379109 KQUGVMPUYJRQDP-UHFFFAOYSA-N 407.539 4.694 30 40 HJEB C=CCOc1cccc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)c1 9063723 KCYNYBJJWODKKB-UHFFFAOYSA-N 402.897 4.895 30 40 HJEB Cc1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)NC2CCCCC2)cc1 13757095 HACLICDAIITGFI-RSZPVBOMSA-N 420.604 4.501 30 40 HJEB Cc1nn2c(ncc3c(=O)n(-c4ccccc4C#N)ccc32)c1-c1ccc(Cl)cc1 19821287 AQRIZDQERYDVTL-UHFFFAOYSA-N 411.852 4.534 30 40 HJEB N#Cc1ccccc1Sc1ccccc1C(=O)NCc1cnn(-c2ccccc2)c1 26720614 OVEHVYSFCMVNFK-UHFFFAOYSA-N 410.502 4.825 30 40 HJEB Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4C[C@H](C)O[C@H](C)C4)o3)o2)cc1C 33027117 OWAWOODWWNHRNE-CALCHBBNSA-N 407.470 4.616 30 40 HJEB C=CCN1c2ccc(C(=O)Nc3ccccc3CC)cc2-c2ccccc2S1(=O)=O 33271888 BRDDXHNRLCSUPH-UHFFFAOYSA-N 418.518 4.863 30 40 HJEB COC(=O)c1ccc(/N=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)cc1 59302089 VOCKECUBXVEKGV-AFUMVMLFSA-N 419.433 4.510 30 40 HJEB O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O 100050134 ANFAMAIDLPGAQY-DSDDRDTKSA-N 418.405 4.538 30 40 HJEB O=C1C2=C(C(=O)c3ccccc31)[C@H](c1ccc(Cl)cc1)c1sc(=O)[nH]c1S2 101113377 WSVVEIIPPOWHKM-ZDUSSCGKSA-N 411.891 4.661 30 40 HJEB Cc1ccccc1/N=C\c1ccc(N(CCC#N)S(=O)(=O)c2ccccc2)cc1 104296764 WUUIRTJMNUXZMK-BWAHOGKJSA-N 403.507 4.855 30 40 HJEB C=CCOc1ccc(Br)cc1[C@H](C[N+](=O)[O-])c1c[nH]c2ccccc12 408571823 PPZAUFATGTVWSP-KRWDZBQOSA-N 401.260 4.904 30 40 HJEB Cc1c2ccccc2c(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)c2ccccc12 408722950 JIENLXGZXNNYPL-SSSUIKDESA-N 406.485 4.833 30 40 HJEB CC(C)/N=C1\S/C(=C/c2cc(Cl)cc(Br)c2O)C(=O)N1C(C)C 409203836 ZCUKZSONXCNUBK-GEHGQZCVSA-N 417.756 4.897 30 40 HJEB CC(/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)=C\c1ccco1 1531210069 ZNMSEJQTQLWHPT-AZKFBJOYSA-N 414.303 4.987 30 40 HJEB C=CCSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)o1 4279750 HVDXZIBASMBCTQ-UHFFFAOYSA-N 407.495 4.510 30 40 HJEB COC(=O)C1=C(Nc2ccc(F)cc2)S/C(=C\c2ccc(SC)cc2)C1=O 4696126 SIJKBGQCUWNHSL-WJDWOHSUSA-N 401.484 4.701 30 40 HJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)cc1C 5601554 PYFUITVHLRHSSO-KRWDZBQOSA-N 401.919 4.513 30 40 HJEB O=C(O)c1cc(N/N=C/c2ccc(OC(F)F)cc2OC(F)F)ccc1Cl 6047378 JDKIOFGCUSMFIS-QPJQQBGISA-N 406.719 4.687 30 40 HJEB Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9008111 NLRJLRTXDXSJBO-LJQANCHMSA-N 422.481 4.990 30 40 HJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2Cl)cc1 9042991 FWQPRMKYFBIPTQ-FQEVSTJZSA-N 423.852 4.720 30 40 HJEB O=C(O)/C(=C/C(=O)c1ccc(Br)cc1)Nc1cccc(C(F)(F)F)c1 9045781 MXGKDILBNBMNPA-ZROIWOOFSA-N 414.177 4.731 30 40 HJEB N#CCN(C(=O)CSc1nnc(Nc2cccc(Cl)c2)s1)c1ccccc1 9671077 GCDVNBLKOMBUPY-UHFFFAOYSA-N 415.931 4.584 30 40 HJEB COc1cc(/C=C/C(=O)c2cccc(N3CCOCC3)c2)cc(Cl)c1OC(F)F 11334771 MGVVIJDWPOURRE-AATRIKPKSA-N 423.843 4.683 30 40 HJEB C#Cc1cccc(NCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c1 12606932 DZAFOICBQALYFR-OAQYLSRUSA-N 403.869 4.704 30 40 HJEB CCN(CC)C(=S)SC/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 18190117 MVWWLTSPERNMAU-UZYVYHOESA-N 402.545 4.771 30 40 HJEB CCOc1ccccc1NC(=S)NCCNc1nc2cc(C)cc(C)c2cc1C#N 35292325 ASTUEOCOSLFPHQ-UHFFFAOYSA-N 419.554 4.521 30 40 HJEB Cc1ccc(C)c(/N=C2/NC(=O)/C(=C\c3ccc(O)c(Br)c3)S2)c1 98087426 BIQFNNVZCIFMQB-CXUHLZMHSA-N 403.301 4.663 30 40 HJEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cc3)c2C)c1 408909632 HVFBBJIDIDVSMQ-UCQKPKSFSA-N 406.442 4.625 30 40 HJEB CN(C)c1ccc(-n2cccc2/C=N\c2ccccc2I)cc1 408949978 CWKFLVAOOYVRCL-STZFKDTASA-N 415.278 4.899 30 40 HJEB O=C(C[n+]1cc(Br)cc2ccccc21)c1ccc(Br)cc1 1664817 QUNWMIHMMFBLIL-UHFFFAOYSA-N 406.097 4.535 30 40 HJEB COc1ccc(Br)c2c1/C(=N/OC(=O)C13CC4CC(CC(C4)C1)C3)CC2 4679301 XIQMFVXBMAGZIO-HAVVHWLPSA-N 418.331 4.868 30 40 HJEB C=CCN(CC=C)C(=O)[C@@H]1CS[C@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C 9849946 HZLYZKBFVRVQSU-PKOBYXMFSA-N 422.978 4.892 30 40 HJEB C=CCOc1c(Br)cc(/C=N/NCc2ccc(Cl)cc2)cc1OC 10119070 FGWDGFLBULNDNU-WSDLNYQXSA-N 409.711 4.800 30 40 HJEB CC/N=C1\S/C(=C/c2ccc(-c3ccc(Cl)cc3C(=O)O)o2)C(=O)N1CC 12475503 SAWWJFNYJDEADG-JSDDMWTDSA-N 404.875 4.610 30 40 HJEB COc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1[N+](=O)[O-] 14426041 NCQQDKWAEYHGLK-ZDUSSCGKSA-N 413.499 4.940 30 40 HJEB CCOc1cc(/C=N/NCc2ccccc2OC)cc(Br)c1OC(C)C 20763338 LUWYONRQKGNZDN-WSDLNYQXSA-N 421.335 4.767 30 40 HJEB Cc1cccc2c1[nH]c1nc(N/N=C\c3ccc(OCc4ccccc4)cc3)nnc12 33154922 OBSFXDARIBONRV-QFEZKATASA-N 408.465 4.840 30 40 HJEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1cccn1-c1ccc(C(=O)O)cc1 408933173 ICTKCEOLKTYOPR-PDGQHHTCSA-N 423.881 4.721 30 40 HJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(N4CCCCC4)cc3OC)S2)cc1 409250137 PSLQHAUWONWHQY-STZFKDTASA-N 423.538 4.586 30 40 HJEB CC[C@@H](C)Oc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1 409296301 SUPQJQRFVWFQRW-CYBMUJFWSA-N 414.303 4.527 30 40 HJEB Cn1cc(CN2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c2ccccc21 585295131 MSGABKOURLUWOI-XMMPIXPASA-N 408.509 4.921 30 40 HJEB C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1ccc(C(C)(C)C)cc1 3636882 RVHHZEWDBLTWCO-HKUYNNGSSA-N 412.555 4.752 30 40 HJEB COc1ccccc1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1C 4107826 SMFKACXEWOMVNQ-HSHHTGOPSA-N 417.943 4.953 30 40 HJEB Cc1csc([C@H](C#N)C(=O)CSc2nc3ccccc3n2-c2ccccc2)n1 6909042 ZQKPNTHANOTWQL-MRXNPFEDSA-N 404.520 4.759 30 40 HJEB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1ncccc1C#N 9377007 LJJJTDVUHAZNNX-UHFFFAOYSA-N 423.519 4.589 30 40 HJEB C=CCn1c(COc2ccc(F)cc2)nnc1SCc1ccc(-n2cccn2)cc1 9595927 DQSYVEJVDZATFN-UHFFFAOYSA-N 421.501 4.660 30 40 HJEB C=CCc1cc(CN2CCC(c3n[nH]c4ncccc34)CC2)cc(OC)c1OC(C)C 12143436 ZCCQRCGPCMQYOX-UHFFFAOYSA-N 420.557 4.862 30 40 HJEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C2CCCC2)C1 19015858 ZNBNAZUPKDDMJP-SANMLTNESA-N 403.570 4.618 30 40 HJEB C=CCn1c(S[C@@H](C)C(=O)NC)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 19297736 KKKHWLLJYQYUJW-DZGCQCFKSA-N 418.632 4.570 30 40 HJEB COc1cc(-c2nc3ccccn3c2/N=C/c2cc([N+](=O)[O-])ccc2F)ccc1O 106846006 UPYRFHQGPQAWNS-FSJBWODESA-N 406.373 4.513 30 40 HJEB C=CCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl 224945689 OOAAOXOUEGVROG-UHFFFAOYSA-N 421.689 4.936 30 40 HJEB CCNC(=S)N/N=C/c1cc(C)n(-c2ccc(OCc3ccccc3F)cc2)c1C 6026495 PPHOHBMNIGBDKG-VULFUBBASA-N 424.545 4.630 30 40 HJEB CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1 6207718 IXFGALPJUACQND-FQEVSTJZSA-N 401.466 4.541 30 40 HJEB Cc1sc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)c(C#N)c1C 6792530 VNIMKTQHUUPRFD-UHFFFAOYSA-N 405.479 4.776 30 40 HJEB CC/N=C1/S[C@@H](CC(=O)Nc2ccc(C)c(C)c2)C(=O)N1C1CCCCCC1 8618403 OJTMNLDJBODSOO-CWJYSFMFSA-N 401.576 4.675 30 40 HJEB C=CCN1C(=O)[C@@]2(Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)c2ccccc21 12124559 SEVLWFJZPNJQSY-BVAGGSTKSA-N 407.473 4.616 30 40 HJEB CC(=O)/N=C1\NC(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)S1 12363984 CCZABMPRKXBDQX-CAOOACKPSA-N 421.305 4.679 30 40 HJEB Cc1ccsc1/C=C1\Oc2cc(OCC(=O)OCc3ccccc3)ccc2C1=O 13776469 HUVDGEMJYDYSNR-NDENLUEZSA-N 406.459 4.795 30 40 HJEB COc1ccc(Br)cc1/C=C/C(=O)Nc1sc2c(c1C#N)CCCC2 17090990 UNAMDNQPZHBBBH-RMKNXTFCSA-N 417.328 4.922 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2Cl)o1 19928101 JCXSKTKTSPEXAP-UHFFFAOYSA-N 405.266 4.646 30 40 HJEB COc1cc(OC)c(OC)cc1/C=N/Nc1nc(-c2ccc(Cl)cc2)cs1 36074480 BCSGSRJSJDVVRG-UFFVCSGVSA-N 403.891 4.935 30 40 HJEB C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc4cc[nH]c4c3)c(=O)oc2c1 49543534 RCPISPMZPLCXMF-UHFFFAOYSA-N 402.450 4.719 30 40 HJEB biogenic COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H]3O[C@H]3[C@@]21C 119197445 KKMYMCYFRPKELI-DYNPVVRYSA-N 404.591 4.583 30 40 HJEB COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccccc3C(=O)O)o2)S1 408721144 LEAOYSWRLYZXMY-UNOMPAQXSA-N 420.446 4.545 30 40 HJEB COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OCc1cccc(F)c1 408981301 VQFLQTJIRPRGSY-UHFFFAOYSA-N 403.457 4.808 30 40 HJEB COc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)cc1 409202892 VBAIQPVMOAMCGE-HZHRSRAPSA-N 411.479 4.531 30 40 HJEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(NC(C)=O)cc3)c2C)cc1 843465 KZOFNDFLZKQQPH-MFKUBSTISA-N 403.482 4.980 30 40 HJEB O=C1CCCC2=C1[C@H](c1cccs1)c1c([nH]c(SCc3ccccc3)nc1=O)N2 2719207 LRAOKMAZEJMFSJ-SFHVURJKSA-N 421.547 4.688 30 40 HJEB CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1=O 4667409 VBRICSSTGZHRNO-RUDMXATFSA-N 412.205 4.766 30 40 HJEB CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1C 6560430 BFUMQDSPVJVCPR-CSKARUKUSA-N 408.410 4.873 30 40 HJEB C=CCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CCC2 6586578 JHMPTEDAUKCDCY-KNTRCKAVSA-N 412.489 4.571 30 40 HJEB COc1cc(OC)c(OC)cc1/C=C/C(=O)c1sc(-c2ccc(O)cc2)nc1C 7333558 ULUFLAAFPJJQSB-JXMROGBWSA-N 411.479 4.746 30 40 HJEB COc1ccc(-c2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)o2)c([N+](=O)[O-])c1 8819036 NNESKMFEAAOCOF-UHFFFAOYSA-N 423.450 4.928 30 40 HJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(O)cc2)cc1 13548606 WVFZJHCCFCTIOV-AOMKIAJQSA-N 402.450 4.655 30 40 HJEB C[C@@H](Sc1nc2c(n1-c1ccccc1)CCCC2)C(=O)Nc1ccccc1C#N 21120407 RSCRGBOYFKLALY-MRXNPFEDSA-N 402.523 4.742 30 40 HJEB Cc1cc(C(F)(F)F)c(C#N)c(SCc2nc(-c3cccc([N+](=O)[O-])c3)no2)n1 31844893 MLKAUEHJTMUGNJ-UHFFFAOYSA-N 421.360 4.531 30 40 HJEB Cc1ccc(C)c(NC(=O)C[C@H]2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)c1 100628252 ORDHKLKERZWASQ-LWYOUWALSA-N 424.551 4.503 30 40 HJEB O=C(O)c1ccc(/N=C2/S[C@H](Cc3ccccc3)C(=O)N2[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 100925573 IQRZUYROAKIOPI-PIOUIUDKSA-N 420.534 4.748 30 40 HJEB Cc1cccc(/N=C2/S[C@H](CC(=O)Nc3cccc(Cl)c3C)C(=O)N2C)c1 101650909 LFQDDIAXXACLIM-MBOBHEEDSA-N 401.919 4.547 30 40 HJEB COc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)c1 102803188 VGBXLRUFIUQJJO-JBCNATCCSA-N 419.864 4.975 30 40 HJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](C)CC2=O)N1 4944136 BRIRPYGSNNHHOK-JLCFBVMHSA-N 421.928 4.896 30 40 HJEB COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O 5218227 FIAVQJGHLKOXFX-GMPVXANTSA-N 400.430 4.910 30 40 HJEB N#Cc1cccc(CSc2nnc(-c3ccc(I)cc3)o2)c1 9200475 PCNHFPWNPOQBPB-UHFFFAOYSA-N 419.247 4.505 30 40 HJEB COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)c4ccco4)ccc3C1=O)cn2C 9423047 NWTHCQQGCBMSHX-LSHDLFTRSA-N 415.401 4.615 30 40 HJEB Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)C34CC5CC(CC(C5)C3)C4)nc2c1 20151480 DLXOUPDGDUJJEQ-UHFFFAOYSA-N 416.569 4.858 30 40 HJEB O=C1N/C(=N/c2ccccc2F)S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 35646681 HXHGRFQNDYQUKA-WQRHYEAKSA-N 409.398 4.886 30 40 HJEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(N(C)C)cc3)C(=O)N2CC)cc1 101520665 XSZUFUYNSRUJSI-BRNMAAFJSA-N 423.538 4.553 30 40 HJEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C1=O 408530360 KOYUYWQOLXVXII-MOSHPQCFSA-N 422.506 4.543 30 40 HJEB CCOC(=O)c1cccc(-c2ccc(/C=N/Nc3nc4ccccc4n3CC)o2)c1 408692332 KAEMJTCUTNVKPU-BUVRLJJBSA-N 402.454 4.939 30 40 HJEB O=C(COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1)Nc1ccccc1 409103209 FWLCMMUPIUUOTN-RPPGKUMJSA-N 414.387 4.564 30 40 HJEB C=CCN1C(=O)N/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C1=O 409146506 TTXHWENCSHNKJT-KGENOOAVSA-N 402.425 4.637 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2OC(F)F)nnc1C1CCCCC1 2621825 XYLBBVRIEDGYDS-UHFFFAOYSA-N 422.501 4.844 30 40 HJEB CCNC(=O)c1cccc(NC(=O)c2ccccc2Sc2ccccc2C#N)c1 7988889 NJOHKOLEVJCIMT-UHFFFAOYSA-N 401.491 4.711 30 40 HJEB COc1cccc(/C=C2\S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)c1OC 13787518 MIFJVEARJBFIAW-DHDCSXOGSA-N 408.401 4.614 30 40 HJEB Cc1ccccc1Cn1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccccc21 41076840 IUPZEQVDZQFRHC-UHFFFAOYSA-N 412.518 4.996 30 40 HJEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)cc1)c1cccs1 85409812 UQEUSCMNVYDQSY-CQSZACIVSA-N 402.884 4.641 30 40 HJEB C=CCOC(=O)/C=C/c1cc(Br)c(OCc2cccc(F)c2)c(OC)c1 226335726 SVZSXZGKPLGBLQ-BQYQJAHWSA-N 421.262 4.918 30 40 HJEB COc1ccc(C(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1 13787228 OPZYYPLWPUKDBO-UHFFFAOYSA-N 402.301 4.587 30 40 HJEB O=C(/C=C1\Nc2ccc([N+](=O)[O-])cc2N\C1=C\C(=O)c1ccccc1)c1ccccc1 104315923 YXYOJEMCUKCGOL-BILXGNRESA-N 411.417 4.966 30 40 HJEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@@H]1CC[C@H]2OC(=O)c1ccccc1 118912427 FIWQIMWULLZMPF-NXQGKGCJSA-N 406.522 4.923 30 40 HJEB CCCCCCCCCCNS(=O)(=O)c1ccc(I)cc1 226855358 MMXNKYGSRCPQGF-UHFFFAOYSA-N 423.360 4.710 30 40 HJEB C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)C(C)(C)C)CC1 257343149 ZRRVHNNKPFRKBH-UHFFFAOYSA-N 424.610 4.915 30 40 HJEB O=C1c2ccccc2C(=O)N1SC1=C(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F 2321233 VPCDVQXXDGVCLM-UHFFFAOYSA-N 421.240 4.667 30 40 HJEB N#Cc1ccc(C(=O)Nc2cc(Br)ccc2C(=O)c2ccccc2)cc1 4031681 NMIZBUWOIAJSPM-UHFFFAOYSA-N 405.251 4.804 30 40 HJEB CC1(C)[C@@H](C(=O)O/N=C/c2c(F)c(F)c(F)c(F)c2F)[C@@H]1C=C(Cl)Cl 5415797 YWCNCKHQKGMABV-VRPMINHXSA-N 402.146 4.850 30 40 HJEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccncc4)c3C)S2)cc1 8969743 WTAVGDBUMNURPH-STZFKDTASA-N 402.523 4.943 30 40 HJEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1cc2ccccc2o1 9245008 JQOYOCBUWWDZKV-UHFFFAOYSA-N 423.469 4.903 30 40 HJEB COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1nc(C)c(C)s1 9301885 SCCIEISSAYKEKU-LJQANCHMSA-N 420.490 4.551 30 40 HJEB COC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)cc1 9482683 DDLRIJCIMLLXKK-DEOSSOPVSA-N 404.510 4.784 30 40 HJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1ccccc1C 13727394 NFDVWHBQCXGBTD-UHFFFAOYSA-N 422.550 4.993 30 40 HJEB CC/N=c1\scc(-c2cc3ccccc3o2)n1/N=C/c1ccc(NC(C)=O)cc1 15980874 FKWCDYLVRGENIN-LOUHGFCVSA-N 404.495 4.724 30 40 HJEB Cc1ccc(C(=O)C2=CN(c3cccc(C#N)c3)c3ccccc3S2(=O)=O)c(C)c1 32984268 YAIYMEQUIZOONS-UHFFFAOYSA-N 414.486 4.825 30 40 HJEB CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 102542600 FNYUVRSULYUFTQ-MOBKVPTQSA-N 417.436 4.851 30 40 HJEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)c1ccc(OC)cc1 107909073 JDJJYABLGIYOMO-UHFFFAOYSA-N 423.538 4.644 30 40 HJEB C[C@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCCC#N 108823519 RYDKGMKMAJPXRL-LTIDMASMSA-N 400.523 4.999 30 40 HJEB C=CCOC(=O)c1cc(Br)c(OCc2cccc(F)c2)c(OCC)c1 216830954 JOEQPUUTQGMEBC-UHFFFAOYSA-N 409.251 4.909 30 40 HJEB Cc1cc(C)nc(N2NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2cccc(Cl)c2)n1 227129548 UIMYQNGXAZOXSY-ZHRRBRCNSA-N 420.900 4.807 30 40 HJEB COc1ccc(/C(C)=N\OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)cc1 4689280 NVNJMFVZNOUZNV-WGARJPEWSA-N 421.526 4.557 30 40 HJEB CCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2ccccc2)CC1 5454781 HTVAYUKFHINZEF-UHFFFAOYSA-N 409.537 4.947 30 40 HJEB C=CCc1ccc(OCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)c(OC)c1 7062510 MJNDLSLXYSPNIZ-HSZRJFAPSA-N 411.498 4.909 30 40 HJEB O/C(COc1ccc(Cl)cc1)=N\c1nc(-c2ccccc2Br)n[nH]1 8115315 ROOIQVSXVSMDFE-UHFFFAOYSA-N 407.655 4.555 30 40 HJEB C#CCOc1ccc(Br)cc1/C=N/Nc1c(F)c(F)c(F)c(F)c1F 16136165 FRFPTPOGRHDVCP-HCGXMYGOSA-N 419.147 4.603 30 40 HJEB Cc1ccc[n+](/C(C(=O)c2ccc(Cl)s2)=C(/S)NCc2ccccc2)c1 21866196 XEXDMUDSKCSQRQ-UHFFFAOYSA-O 401.964 4.726 30 40 HJEB C=CCn1c(SCc2ccc(F)cc2)nnc(Nc2cccc(Cl)c2C)c1=O 28537478 NDQBOVUWOKBJSY-UHFFFAOYSA-N 416.909 4.961 30 40 HJEB C#Cc1cccc(NC(=O)c2ccccc2SCC(=O)Nc2ccc(F)cc2)c1 40040651 SDEUVNHEECKOCQ-UHFFFAOYSA-N 404.466 4.790 30 40 HJEB O=[N+]([O-])c1ccc(/N=C/c2cc(Br)ccc2O)c(Br)c1 100456663 VHILHGOJDYNTFV-FRKPEAEDSA-N 400.026 4.576 30 40 HJEB N#Cc1c(NC(=O)COc2ccc(C3SCCS3)cc2)sc2c1CCCC2 408567550 FPNXCMZGIJVBGH-UHFFFAOYSA-N 416.593 4.995 30 40 HJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC)c2ccccc12 409295022 CTHSVKTVHODFNJ-UHFFFAOYSA-N 423.314 4.578 30 40 HJEB N#Cc1ccccc1Sc1ccc(C(=O)N2CC[C@H](OCc3ccncc3)C2)cc1 509058400 SSIMOGMKUILZJS-NRFANRHFSA-N 415.518 4.536 30 40 HJEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 934473 FEVXRRLOHFCPSF-INIZCTEOSA-N 414.845 4.719 30 40 HJEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1 3239508 XQEKLDJLVUQPJS-UHFFFAOYSA-N 418.430 4.657 30 40 HJEB Cn1c(=O)c(C(=O)/C=C/c2ccco2)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21 4318419 KLQYZUACKSMWKH-ZRDIBKRKSA-N 400.390 4.603 30 40 HJEB CC[C@H]1CCCCN1C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N 4863770 BATNPBLNIUYUAA-SFHVURJKSA-N 408.523 4.657 30 40 HJEB COc1ccc(OC)c([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)c1 4944936 BRRVKHAINMQDSI-SFHVURJKSA-N 411.885 4.885 30 40 HJEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1cn(Cc2ccccc2)nc1-c1cccnc1 12548801 JYVUTBGTHHNDSY-VWLOTQADSA-N 421.504 4.746 30 40 HJEB COc1ccc(C(=O)/C=C/c2c(C)nn(Cc3ccc(F)cc3)c2Cl)cc1OC 13039199 VCDSOHYEUGUCLH-MDZDMXLPSA-N 414.864 4.946 30 40 HJEB CC(=O)Nc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 19418930 UEGBANYAKOJYOS-UHFFFAOYSA-N 406.526 4.618 30 40 HJEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1 29840321 OVBZZJYDAJKUQQ-RUZDIDTESA-N 412.537 4.521 30 40 HJEB CCc1ccc2nc(NCCCNC(=O)Nc3c(C)cccc3C)c(C#N)cc2c1 35311724 YMBQWBPPTLUCKV-UHFFFAOYSA-N 401.514 4.909 30 40 HJEB N#CCCSc1ccccc1NC(=O)c1ccc(CNC(=O)c2cccs2)cc1 95953561 MNSODRKOAKRHRW-UHFFFAOYSA-N 421.547 4.936 30 40 HJEB Cc1cc(Br)c(O)c(/C=N/c2ccccc2I)c1 96572779 NPMWBRUEMLLDON-CAOOACKPSA-N 416.056 4.818 30 40 HJEB COc1cc(C(=O)N2CCS/C2=N\c2cccc(Cl)c2C)cc(OC)c1OC 103019268 QQDVXYODJBKOMY-XDOYNYLZSA-N 420.918 4.551 30 40 HJEB CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 118918708 ISWWOVSADRRNCB-OWBGHGINSA-N 416.558 4.931 30 40 HJEB N#Cc1ccccc1CO/N=C/c1cn(CC(=O)Nc2ccccc2)c2ccccc12 408593587 BUCBEDWBYRYWMS-JFLMPSFJSA-N 408.461 4.702 30 40 HJEB C#CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1OC 409081219 PDQXNUSFXRVHBZ-XLNRJJMWSA-N 408.457 4.542 30 40 HJEB Cc1ccc(-c2nc3n(n2)[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N3)cc1 4279859 QVQVZUQXDQCDMG-OAQYLSRUSA-N 400.482 4.617 30 40 HJEB CCn1c(/N=C/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21 4599985 CQCBFZGJWQRLMV-LFVJCYFKSA-N 418.522 4.916 30 40 HJEB Cc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3C2=O)cc1 9419621 NJWZMKOORXPVBI-XKZIYDEJSA-N 406.459 4.687 30 40 HJEB COc1cccc(/C=C2\Oc3cc(OCC(=O)c4ccccc4)ccc3C2=O)c1OC 12662823 OPMYDWIRRUNGTK-QRVIBDJDSA-N 416.429 4.582 30 40 HJEB biogenic CCc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)cc1 13682177 KKEMEISYRZWFIL-HMAPJEAMSA-N 406.459 4.633 30 40 HJEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(Cl)c2)[C@H]1c1ccc(C)cc1 16741374 OSTUJDOIGPVJMB-HXUWFJFHSA-N 411.885 4.811 30 40 HJEB COc1ccccc1CN/N=C/c1cc(Cl)ccc1OCc1cccc(C#N)c1 20762793 VIJARPULHVBLHV-JFLMPSFJSA-N 405.885 4.923 30 40 HJEB CCCCCCCCCCN(CCOCCOCCO)C(=S)Nc1ccccc1 100934500 TWASQEQGIMVUDI-UHFFFAOYSA-N 424.651 4.852 30 40 HJEB C=CCSc1nnc(NC(=O)CSCc2c(Cl)cccc2Cl)s1 224188383 FKCMNCBZRCJPKL-UHFFFAOYSA-N 406.385 4.995 30 40 HJEB CCOc1cccc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c1O 408964875 IDXOCTIBBAICLG-NTEUORMPSA-N 409.294 4.989 30 40 HJEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 409298060 VTJYBABCUFDHQB-UHFFFAOYSA-N 410.861 4.888 30 40 HJEB CCCCC(=O)O/N=C1\C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21 3063893 FUZZGDCDDVZKIY-PLRJNAJWSA-N 404.388 4.690 30 40 HJEB C=CCSC1=NC(C)(C)C[C@]2(C[C@@H](c3cccs3)c3ccc(O)c(O)c3O2)N1 4686005 BQGTWXZGCDNFAW-SPLOXXLWSA-N 416.568 4.817 30 40 HJEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C#N)C1 5198012 AORQVCVHMJZNIX-BMFZPTHFSA-N 400.544 4.766 30 40 HJEB COc1ccc(/C=C2\S/C(=N\c3ccc(Cl)c(Cl)c3)NC2=O)c(OC)c1 5376445 RVXAXIZSVJPPAY-APSNUPSMSA-N 409.294 4.902 30 40 HJEB COc1ccc(NS(=O)(=O)c2ccc(OC)c(/N=C/c3ccc(C)s3)c2)cc1 7787309 WWWLCPOFSYQQDG-FYJGNVAPSA-N 416.524 4.625 30 40 HJEB COc1cc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)ccc1OC(=O)c1ccco1 9283639 YTMUXTSUWPILIM-YDZHTSKRSA-N 419.462 4.916 30 40 HJEB COc1ccc([C@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)cc1 9360349 BRPZOXWHPDZOPK-OAQYLSRUSA-N 416.481 4.592 30 40 HJEB C=CCn1cc(CN2CCC(NC(C)=O)(c3ccccc3F)CC2)c2ccccc21 12344273 FSGKRBZPIRUPNZ-UHFFFAOYSA-N 405.517 4.594 30 40 HJEB Cc1ccc(/C=N/n2c(-c3ccc(Cl)cc3)cs/c2=N\C[C@H]2CCCO2)o1 12528713 HFVQWNOCBPUPNB-AFPOGJCSSA-N 401.919 4.733 30 40 HJEB CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccs2)s1 13733142 ZEEAZBFEJROLCQ-CYBMUJFWSA-N 417.537 4.567 30 40 HJEB Cc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)c1 16779328 AGBXMOPXOILCHX-QGZVFWFLSA-N 409.555 4.779 30 40 HJEB CCOC(=O)COc1ccccc1C(=O)/C=C/c1cc(Cl)c(OC)c(OCC)c1 32912824 LHTWZXFISVUJOE-ZHACJKMWSA-N 418.873 4.585 30 40 HJEB Cc1cc(/C=N/c2ccc3ncccc3c2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 59301805 HMQWMFQHNJLJAM-LGJNPRDNSA-N 413.433 4.789 30 40 HJEB N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1N1CCN(c2cccc(Cl)c2)CC1 96346656 LHEPURQYENUSAE-PMACEKPBSA-N 404.901 4.797 30 40 HJEB C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)CC(C)C)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@@H]2[C@H]3C1(C)C 100062346 SCDIIKOGQOUENK-YBTRZRNQSA-N 416.558 4.650 30 40 HJEB biogenic,in-vitro CCOc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccncc4)c3C)S2)cc1 18265307 KLFDADYRWULQQS-STZFKDTASA-N 418.522 4.779 30 40 HJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)cc2)cc1 21660438 WJSUDJIULZJKFK-UZUQRXQVSA-N 416.477 4.958 30 40 HJEB Cc1ccc(OCCN2C(=O)/C(=N\Nc3ccc(Cl)cc3)c3ccccc32)cc1 46084801 FEVQTCZCJWRNDQ-ROMGYVFFSA-N 405.885 4.890 30 40 HJEB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC=C1C(=O)CCCC1=O 101011868 SWFNHHPSSKPVLP-UHFFFAOYSA-N 403.887 4.863 30 40 HJEB CC/N=C1/S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C(=O)N1CC 408930004 QRLQWOKYLNTLMZ-PMDYYOJLSA-N 404.875 4.610 30 40 HJEB C=CCOc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2cc(C)cc(C)c2)cc1 408976211 DXWWMZNBWXVPGF-PXLXIMEGSA-N 403.478 4.745 30 40 HJEB CCCCCCCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21 2415804 ZOJBDZQGLPMCCN-UHFFFAOYSA-N 416.572 4.635 30 40 HJEB N#Cc1ccc(NC(=O)COc2ccc(Cl)cc2Br)cc1Cl 3350878 XTICKEZTYBYDCH-UHFFFAOYSA-N 400.059 4.645 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNC4CCN(Cc5ccccc5)CC4)[C@H]3C[C@H]12 4085581 GDJDLJZOZZIHSK-CXTGUETESA-N 422.613 4.555 30 40 HJEB biogenic COc1ccc(/C=N/N=c2\sc3ccccc3n2Cc2ccccc2)c(OC)c1 4688454 HSQNRGQMRSUUQZ-UXOTVQNASA-N 403.507 4.703 30 40 HJEB O=C(/C=C/c1cccc(Cl)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 6888810 ZWTPHKIVEKGYHV-MDWZMJQESA-N 403.931 4.801 30 40 HJEB Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[nH]c1-c1ccccc1 9191698 GSHUNZROENGUTO-UHFFFAOYSA-N 408.552 4.928 30 40 HJEB CCn1cc(/C=C2/Oc3c(ccc(OCC(=O)OC(C)C)c3C)C2=O)c2ccccc21 9423676 MAUXCZJWNJEGEC-WSDLNYQXSA-N 419.477 4.916 30 40 HJEB COc1cccc([C@H]2C3=C(Nc4nn(-c5ccccc5)c(O)c42)c2ccccc2C3=O)c1 13151566 PAYCZHYEXOUVBV-FQEVSTJZSA-N 421.456 4.752 30 40 HJEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccccc1C 13879690 RWKJTHXIPXVMHQ-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB C=CCN1c2ccc(C(=O)NC3CCCCCC3)cc2-c2ccccc2S1(=O)=O 33271927 PRLBBOXRGZDMDG-UHFFFAOYSA-N 410.539 4.501 30 40 HJEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3cc([N+](=O)[O-])ccc3O)c2C)cc1 100212022 QTYURDOIRSJJFW-YDZHTSKRSA-N 407.426 4.635 30 40 HJEB CCOc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 1531382625 CHGFXNSZURKGKL-YZSQISJMSA-N 413.477 4.743 30 40 HJEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C/c2ccccc2Cl)C1=O 4663520 KDYMPTICDCFPEI-SFQUDFHCSA-N 415.898 4.892 30 40 HJEB COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/NCc2ccc(Cl)cc2)c1C 10118962 AVWQDZVYJSNIFY-ZMOGYAJESA-N 412.877 4.788 30 40 HJEB C=C(C)Cn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccncc1 16788630 DDXKYVAKAAWYBH-UHFFFAOYSA-N 415.522 4.800 30 40 HJEB CCCOC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 169795745 ROAFPHKWWCKWKC-UHFFFAOYSA-N 418.174 4.991 30 40 HJEB CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)c(Cl)cc1OC 408962853 KHNPKJXDRYYIFG-VCHYOVAHSA-N 418.902 4.648 30 40 HJEB CCOC(=O)c1c(CSC2=CC(=O)c3ccccc3C2=O)oc2ccc(O)cc12 1294580 PXOGNSIPNOJRHW-UHFFFAOYSA-N 408.431 4.511 30 40 HJEB CCOc1ccc2nc(SCC(=O)N3c4ccccc4C[C@@H]3C)c(C#N)cc2c1 1354816 CEYNCKSWZJYJGE-HNNXBMFYSA-N 403.507 4.575 30 40 HJEB Cc1cc(C)nc(/N=C(/NC(=O)c2ccccc2)Nc2ccc(Cl)c(Cl)c2)n1 2260855 LXQDEHSOTOFEEF-UHFFFAOYSA-N 414.296 4.930 30 40 HJEB COC(=O)c1sc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c(C#N)c1C 5881621 ORXKBMPCQLIQAI-UHFFFAOYSA-N 400.843 4.881 30 40 HJEB COc1ccc(N/C(=N/S(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 12378375 GODAIBYIPIXJAE-UHFFFAOYSA-N 400.887 4.596 30 40 HJEB CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1c(F)cccc1F 15980507 DUWUQLLYGZYEFY-PVZQQCNMSA-N 409.408 4.899 30 40 HJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)NC1CCCC1 21721994 AIZPSSQQYHDEBB-XMMPIXPASA-N 421.566 4.787 30 40 HJEB COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc12 409293843 LYTRNHYQJSFITD-UHFFFAOYSA-N 422.282 4.511 30 40 HJEB C=C[C@@H](CC(=O)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1)c1ccccc1 534622149 RBKFGVBKNWMXAU-SFHVURJKSA-N 411.933 4.684 30 40 HJEB Cc1ccc(/C=N/n2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)cc1 2263517 OPNIMTCSMBLWGS-JFLMPSFJSA-N 420.476 4.610 30 40 HJEB CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 5012693 GJZDCULTIAFIPG-NRFANRHFSA-N 409.482 4.559 30 40 HJEB COc1cc(C(=O)/C(=C/c2ccco2)c2nc3ccccc3o2)cc(OC)c1OC 6380728 GRLSSHIGCZIIGQ-SSZFMOIBSA-N 405.406 4.870 30 40 HJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 8022671 OEHFRINJUKAOFG-FQEVSTJZSA-N 413.901 4.733 30 40 HJEB COc1cc(CN(C)C(=O)/C=C/c2ccc(C#N)cc2)ccc1OCc1ccccc1 8404328 CKJBURLOKWCJOO-FYWRMAATSA-N 412.489 4.818 30 40 HJEB Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc(I)cc2Cl)c1O 16269547 XEXHEDSCBCBQAD-REZTVBANSA-N 416.602 4.617 30 40 HJEB CCN(CC)c1ccc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)cc1 18197979 KYNCKWIKSHWOGY-KSFYIVLOSA-N 419.554 4.602 30 40 HJEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCc4sccc4C3)c2)c1 58105772 UCBOZWGJDOPEJX-UHFFFAOYSA-N 416.502 4.525 30 40 HJEB Cc1ccc(C)c(NC(=O)COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2)c1 408575983 PMGRYCKBGPELGD-UHFFFAOYSA-N 411.457 4.784 30 40 HJEB Cc1c2ccccc2c(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)c2ccccc12 408722952 JIENLXGZXNNYPL-UKFBUZAXSA-N 406.485 4.833 30 40 HJEB CCOc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)cc(OCC)c1OCC 803469 XUHAFKMPMDIAPQ-UHFFFAOYSA-N 400.500 4.557 30 40 HJEB Cc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1 856398 CFPYEAONIDSZMP-UHFFFAOYSA-N 410.524 4.588 30 40 HJEB C#CCOc1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1 2367979 SFUFCBRFSYFWTH-UHFFFAOYSA-N 422.488 4.754 30 40 HJEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)Cc3cccc4ccccc34)c2C#N)C1 2617386 KYAWYIHFUHLMPZ-HNNXBMFYSA-N 418.518 4.622 30 40 HJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c(OC)c1 8739003 UTVIDYSPDCVHOJ-XMMPIXPASA-N 420.509 4.867 30 40 HJEB C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O 14780951 MHYBVRYBSLBMGT-HXUWFJFHSA-N 422.477 4.565 30 40 HJEB biogenic C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCC)[C@@H]2c2ccc(OC)cc2)cc1 16741470 CZASUDNBEAZCFH-JOCHJYFZSA-N 421.493 4.638 30 40 HJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)Nc1ccccc1 20503266 ZKVZYPQVRIAEHH-VWLOTQADSA-N 413.477 4.899 30 40 HJEB N#C[C@]1([N+](=O)[O-])[C@H](c2ccccc2)[C@H](C(=O)c2ccccc2)N2C=Cc3ccccc3[C@@H]21 33681835 LJZAIKHZLGVBQT-YUEVXQQWSA-N 421.456 4.602 30 40 HJEB CCOC(=O)c1ccc(NC(=O)CSc2nc3cc(C)c(C)cc3cc2C#N)cc1 35315034 VBOSCKFDGRQZDI-UHFFFAOYSA-N 419.506 4.631 30 40 HJEB CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C/c2ccc(CC)cc2)C1=O 101467316 YZXBLKJAJQAEEF-QGOAFFKASA-N 424.478 4.701 30 40 HJEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c1 408593583 QJMATMHCNLCDMB-KEBDBYFISA-N 401.762 4.967 30 40 HJEB C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OCC 408818381 NZILDKLREOAYMJ-AQTBWJFISA-N 412.898 4.642 30 40 HJEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OC(C)C)c(OC)c2)S1 408855140 DWEZVTCTXOZHOC-NDENLUEZSA-N 412.511 4.691 30 40 HJEB N#C[C@H](NC(=O)[C@@H]1C[C@@H]1c1ccc(Br)cc1)c1cccc(C(F)(F)F)c1 505941844 DVUSNHJTPGGCLO-ZACQAIPSSA-N 423.232 4.952 30 40 HJEB CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 853729 PFISDCZQAMSTEK-NTKDMRAZSA-N 417.505 4.620 30 40 HJEB CCCCc1ccc(N2C[C@@H](C(=O)Nc3sc4c(c3C#N)CCCC4)CC2=O)cc1 2484186 DLMQWKHLOGKARA-KRWDZBQOSA-N 421.566 4.833 30 40 HJEB C=CCc1ccccc1OCCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1 2964181 DHCFMQQCTVPEDL-HKWRFOASSA-N 411.548 4.704 30 40 HJEB C=CCN1C[C@H](c2nc3ccccc3n2CCCOc2ccc(CC)cc2)CC1=O 4386008 IHIZYUZCWBXOCL-HXUWFJFHSA-N 403.526 4.570 30 40 HJEB C=CCn1c(S[C@@H](C#N)Cc2ccc(C)cc2)nnc1[C@@H]1COc2ccccc2O1 6850925 AAFKQKSJJDONHU-NQIIRXRSSA-N 418.522 4.512 30 40 HJEB O=C1N/C(=N/N=C/c2ccc(-c3cccc(Cl)c3)o2)S[C@H]1Cc1ccccc1 6885285 UELGCEWCQOUDJP-QMFLXTPQSA-N 409.898 4.764 30 40 HJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccc(Cl)c(Cl)c1)n1ncnc1N2 22608683 YHLNSJDXRWTMSI-VOJFVSQTSA-N 401.253 4.594 30 40 HJEB N#Cc1ccc(CN2CCC3(CC2)C[C@H]3c2nnc(-c3cccc(F)c3)o2)c(F)c1 71890572 OFKCENOEZKNHOJ-IBGZPJMESA-N 406.436 4.656 30 40 HJEB C/C(O)=C/C(=O)c1c(C)nn(-c2nc(-c3ccc(Cl)cc3Cl)cs2)c1O 100095895 UVICDLDOYJCPEJ-YVMONPNESA-N 410.282 4.961 30 40 HJEB C=CCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)sc2cc(C(=O)OC)ccc21 100874226 XZUOHGLGGMVAFB-GYHWCHFESA-N 408.523 4.714 30 40 HJEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccco3)sc2c1 796076 QZKLPHAJWZMAKN-SFHVURJKSA-N 420.446 4.882 30 40 HJEB COc1ccccc1NC(=O)/C=C/c1cn(CCC#N)nc1-c1ccc(Cl)cc1 2628673 JEMICCVZOHPRTR-FMIVXFBMSA-N 406.873 4.778 30 40 HJEB N#CCOc1ccccc1/C=C1/S/C(=N/c2cccc(Cl)c2Cl)NC1=O 4544548 KORHVEKCQZOOAX-XNTDXEJSSA-N 404.278 4.787 30 40 HJEB N#C[C@@H](C(=O)C(=O)Nc1cccc(C(F)(F)F)c1)c1c(Cl)cccc1Cl 6511727 JFNWYAKNFQPIPB-LLVKDONJSA-N 401.171 4.827 30 40 HJEB CCOC(=O)Cn1cc(/C=N/NCc2c(Cl)cccc2Cl)c2ccccc21 9195988 MRWWCHSYLGFBOS-AUEPDCJTSA-N 404.297 4.635 30 40 HJEB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)/C=C/C=C/c3ccccc3)c3ccccc32)cc1 17086659 BZMBRHILMNRGPH-KMDHTVAXSA-N 423.512 4.958 30 40 HJEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cc([N+](=O)[O-])ccc1Cl 20633265 HNNRVYFPQSNTAR-LJQANCHMSA-N 424.844 4.616 30 40 HJEB COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)ccc1OCc1ccc(C)cc1 33480039 GPTMTMVRTVKSDZ-YSMPRRRNSA-N 418.493 4.880 30 40 HJEB C=C(C)COc1ccc2c(C)c(CCC(=O)N(C)Cc3ccccc3)c(=O)oc2c1 62001601 IHWTXXUEWKSGRU-UHFFFAOYSA-N 405.494 4.648 30 40 HJEB biogenic CCCC(=O)NC(Nc1ccc(OC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F 98049054 LWWLMKSUBRRKRO-UHFFFAOYSA-N 412.252 4.734 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(C)cc2)cc1 102579890 KFQGWHJLLWLUSI-SBXHHDGASA-N 411.501 4.968 30 40 HJEB CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OC)c1 1295355 RFEPXJNMYOFJJK-DEOSSOPVSA-N 420.509 4.954 30 40 HJEB biogenic FC(F)(F)c1ccccc1NC(=S)N/N=C/c1ccccc1Br 3269535 FBQKKZDJVHISSA-AWQFTUOYSA-N 402.239 4.788 30 40 HJEB COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1Cn1cc([N+](=O)[O-])cn1 4646520 NIBVSVWHAPJONF-HWKANZROSA-N 421.497 4.647 30 40 HJEB COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 5003434 YFJIGAPRBNVNJX-LFVJCYFKSA-N 411.469 4.813 30 40 HJEB COc1cc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)ccc1OCCC(C)C 6023202 QQBIPPHQDKJIKJ-ONNFQVAWSA-N 409.526 4.853 30 40 HJEB C[C@@H]1CCc2c(sc(NC(=O)c3cc4nccc(-c5cccs5)n4n3)c2C#N)C1 13644986 VTKDXOFIDRUNCN-GFCCVEGCSA-N 419.535 4.768 30 40 HJEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1 13682430 KZQAPDKJFHZTHW-OPAMFIHVSA-N 402.450 4.655 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@H](C)Oc1ccccc1 13850559 OAEUFMNCWQGGPB-KRWDZBQOSA-N 422.554 4.897 30 40 HJEB O=c1c2c3c(sc2ncn1/N=C/c1ccc(OCc2ccccc2)cc1)CCCC3 57605385 UNUSRKVXNMXSIB-VULFUBBASA-N 415.518 4.798 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C)c5)[C@H](C)C4)[C@H]3C[C@@H]12 59415279 BVOXDGZFFZFRNN-IJDWPNCVSA-N 422.613 4.820 30 40 HJEB biogenic CCOC(=O)c1ccc(-n2c(C)cc(/C=N/Cc3ccc(C(=O)O)cc3)c2C)cc1 408774120 ABMWTDVWTZOHEM-MFKUBSTISA-N 404.466 4.588 30 40 HJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1 409072456 SBKKUKMYXCZRNM-FSJBWODESA-N 412.833 4.677 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2sc(C)c(C)c2c1=O 784822 FVGYHIDFXRQFRV-UHFFFAOYSA-N 419.959 4.645 30 40 HJEB COc1ccc(/C=C2\S/C(=N\C3CCCC3)NC2=O)cc1OCc1ccccc1 2631202 PGBJYWLYESOIMD-STZFKDTASA-N 408.523 4.777 30 40 HJEB CCOC(=O)c1c(/N=C/c2cc(C(C)(C)C)ccc2O)sc2c1CCN(C)C2 2736857 XHBOLNQEZFXFDF-FSJBWODESA-N 400.544 4.666 30 40 HJEB CCCC(=O)C1=C(c2ccc(C(C)C)cc2)N(C(=O)CCC)n2c(C)nnc2S1 4518239 GOZVKNAVCYUQGO-UHFFFAOYSA-N 412.559 4.818 30 40 HJEB C=C(Br)Cn1c([C@@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 7543785 SXKITTDUQHUJRH-MRXNPFEDSA-N 410.315 4.774 30 40 HJEB C=CCOc1ccc(-c2nonc2NC(=O)COc2cc(C)ccc2C(C)C)cc1 12321778 JRNSMWBCLBCPRC-UHFFFAOYSA-N 407.470 4.751 30 40 HJEB O=[N+]([O-])c1ccccc1/N=c1/scc(-c2ccccc2F)n1/N=C/c1ccccn1 12565089 DMFLEZJFPBWOSY-QWQJTBJWSA-N 419.441 4.774 30 40 HJEB CCOc1cc(/C=N\OCC(=O)Nc2ccc(F)cc2)ccc1OCc1ccccc1 33738659 WGUBUEKCNFFHCW-YSMPRRRNSA-N 422.456 4.793 30 40 HJEB COc1ccc2nc(NCCCNC(=O)c3ccc(C(C)(C)C)cc3)c(C#N)cc2c1 35312435 KRAFAMKPGAUNCN-UHFFFAOYSA-N 416.525 4.645 30 40 HJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 102803284 RHIZQEBHIRNABX-WOOAAIBNSA-N 422.506 4.968 30 40 HJEB CN/N=C(/C)[C@@H](CN1CCCCC1)[C@H](C1=C(O)c2ccccc2OC1)c1ccccc1 104296005 OLGUCFQPMBDUGO-GOSUGCIDSA-N 419.569 4.829 30 40 HJEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1C#N 408590788 HXBGBCCLNUISIB-AFUMVMLFSA-N 417.421 4.605 30 40 HJEB O=S(=O)(c1ccc(/N=C/c2cccc(Cl)c2)cc1)N1CCc2ccccc2C1 408729575 GYJYTSNURYWARG-BUVRLJJBSA-N 410.926 4.838 30 40 HJEB C=CCSc1nnc2c(n1)O[C@H](c1cccc(F)c1)N(C(=O)CC)c1ccccc1-2 2122471 ADHFVXFTTWTCQK-OAQYLSRUSA-N 422.485 4.790 30 40 HJEB CN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N\c1cc(Cl)cc(Cl)c1 2214837 SXSJXLFFYKMJGX-VGLIXDPASA-N 408.310 4.584 30 40 HJEB COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)NC2CC2)c1C#N 2258959 RNAUDGJTMSSDRD-UHFFFAOYSA-N 415.518 4.667 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@@H]2c1cccc(OCc2ccccc2)c1 12347608 JDAQKQZENXJBMP-HXUWFJFHSA-N 415.493 4.895 30 40 HJEB CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2 16807386 FMTWAZKPGRNERF-MRXNPFEDSA-N 413.518 4.612 30 40 HJEB CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 20503223 PERZMGDPVFJTBK-HSZRJFAPSA-N 423.582 4.891 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C)c5)[C@@H](C)C4)[C@H]3C[C@@H]12 61997620 BVOXDGZFFZFRNN-RIDQRPLBSA-N 422.613 4.820 30 40 HJEB biogenic CCCC[C@H]1S/C(=N/c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1=O 100865498 YTORJWCNYGVRPS-PNBGARPFSA-N 402.541 4.506 30 40 HJEB O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1 102801494 WEPMCFQEMARPTC-JBCNATCCSA-N 403.865 4.962 30 40 HJEB O=C(O)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccc(Cl)cc2)S1 5196951 QQIALRQLECRQND-XAIYEJPOSA-N 409.294 4.600 30 40 HJEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2S(C)(=O)=O)cc1 21722787 NFLYEDYQGYWCQT-JOCHJYFZSA-N 410.539 4.571 30 40 HJEB Cc1ccc(C)c(NC(=S)NCCNc2nc3c(C)c(C)ccc3cc2C#N)c1 35291949 CPQINBYRLBKLKL-UHFFFAOYSA-N 403.555 4.739 30 40 HJEB C=CCN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 224752721 OJPSYUQLURAVHV-UHFFFAOYSA-N 420.796 4.648 30 40 HJEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OC 408786226 HJBVOUIHKAWSMN-HVUZKSCUSA-N 424.566 4.984 30 40 HJEB CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccccc2)c1 1019959 WSIAWOBYHGAOIR-JOCHJYFZSA-N 417.461 4.765 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)(C)C)nnc1-c1cccnc1 2397548 YXAVJKQFWYHWQK-UHFFFAOYSA-N 407.543 4.554 30 40 HJEB COc1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc4c(c3)OCO4)cc2)cc1 4267853 FEKGFXLXENBNDJ-SWGQDTFXSA-N 402.402 4.539 30 40 HJEB CCOc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(C#N)cc3)nc12 5264885 SHODJCJSWAJVDD-UHFFFAOYSA-N 414.490 4.809 30 40 HJEB C[C@H](Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)/C=C/N(C)C 5527719 RMCUCRSMTVLFCC-XEHSLEBBSA-N 412.839 4.756 30 40 HJEB CSC1=N[C@@H](c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(C(C)=O)=C(C)N1 6654880 WKNVUORHPCRAIM-KRWDZBQOSA-N 405.863 4.735 30 40 HJEB Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1 8996340 YACPFLXDNPGORQ-NRFANRHFSA-N 414.417 4.821 30 40 HJEB Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1[C@@H](c2ccccc2[N+](=O)[O-])C1(C#N)C#N 12953801 ITWHASFVDJHMHL-QZTJIDSGSA-N 414.446 4.657 30 40 HJEB C/C(=N\O)[C@@H](CN1CCCCC1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 17215220 FKYUHONBQGFIIV-MRVXNSQPSA-N 420.509 4.583 30 40 HJEB N#Cc1nc(-c2ccccc2[N+](=O)[O-])oc1NC[C@H](c1cccs1)N1CCCCC1 40374012 IYISLOZKMLGQRQ-GOSISDBHSA-N 423.498 4.822 30 40 HJEB O=[N+]([O-])c1ccc(N2CCNCC2)c(/C=N/c2ccc3c(c2)oc2ccccc23)c1 100475926 VDGVPQIBOODJHB-MFKUBSTISA-N 400.438 4.654 30 40 HJEB CCOc1cc(/C=N/Nc2nc3ccccc3n2CC)cc(Br)c1OC 408692661 RUENJTFKHAILLI-CIAFOILYSA-N 417.307 4.672 30 40 HJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OC)c(OC)c3)S2)cc1 408766799 RXPRVTFDOVGFPR-BOPFTXTBSA-N 402.903 4.811 30 40 HJEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C1=O 408918648 NEULRUZKXQHKGD-LDADJPATSA-N 413.882 4.597 30 40 HJEB CN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)SC1=Nc1ccc(N(C)C)cc1 408960475 LZBNPWMDBNXDCM-NXZXOXKRSA-N 406.555 4.587 30 40 HJEB CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)cc1 8895198 SSBHNEDDRBEJRW-IBGZPJMESA-N 424.478 4.616 30 40 HJEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OC(C)C 19840415 NLXVJADTRJFVKB-UHFFFAOYSA-N 415.917 4.837 30 40 HJEB N#Cc1ccccc1Sc1ccccc1C(=O)NCc1ccc(Cn2cccn2)cc1 29231587 KVSBOQSOASBCLM-UHFFFAOYSA-N 424.529 4.884 30 40 HJEB O=S(=O)(O[C@H](c1ccccc1C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 78953574 DYUOUZACFVDUCP-CYBMUJFWSA-N 402.287 4.853 30 40 HJEB C=CCN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 224752964 IHAXHKUARBJOHD-UHFFFAOYSA-N 424.478 4.555 30 40 HJEB Cc1ccc(S(=O)(=O)NCc2ccc(/C=N/c3ccc(C)c(Cl)c3)o2)cc1 408779011 OVTDSJQPOBXYPP-WSDLNYQXSA-N 402.903 4.779 30 40 HJEB COc1cccc(/C=N/c2ccc(C(C)=O)cc2)c1OCc1ccc(C(=O)O)cc1 409186585 FCJVIVZVIAJKTE-AFUMVMLFSA-N 403.434 4.926 30 40 HJEB Cc1nc(N[C@@H]2CCc3cc(C#N)ccc32)cc(N[C@@H]2CCc3cc(C#N)ccc32)n1 618693767 OXQDBCYTLVOGSI-DHIUTWEWSA-N 406.493 4.727 30 40 HJEB CC[C@@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccs1 6003269 MCHHEGPADYVLIZ-BDJLRTHQSA-N 415.584 4.923 30 40 HJEB N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1 13001230 RWMMGHPQNUANPM-FQEVSTJZSA-N 423.875 4.762 30 40 HJEB N#Cc1ccc(-c2ccccc2)nc1S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 15303839 PTFDFHSOMBJGQQ-IBGZPJMESA-N 419.893 4.698 30 40 HJEB C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/c1ccc(OCC)cc1 16739607 DGYGUSQNAMMGKD-BRBBDLJVSA-N 424.522 4.893 30 40 HJEB O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1c(Cl)cccc1Cl 17198422 GAYHVLHRXMNICW-UHFFFAOYSA-O 421.735 4.988 30 40 HJEB COc1ccc(/C=C2\S/C(=N\c3ccccc3C)NC2=O)cc1Br 59459384 PCNBMBAEYWTWFH-YBEGLDIGSA-N 403.301 4.658 30 40 HJEB CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 100240985 LQFGPOWYEJAHEM-MOBKVPTQSA-N 417.436 4.851 30 40 HJEB O=C(O)c1ccc(-n2cccc2/C=N\c2ccc(I)cc2)cc1 408931271 JIMCSJUBYWEFRM-NDENLUEZSA-N 416.218 4.531 30 40 HJEB C#CCOc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 409042385 MRMVLRHRQUNATR-UHFFFAOYSA-N 416.304 4.706 30 40 HJEB C[C@@H]1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1 586239 ZCGOMHNNNFPNMX-YHYDXASRSA-N 420.528 4.894 30 40 HJEB biogenic,world CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](C)CC2=O)N1 4944119 SCMBWRFDBGRFCN-ZSEKCTLFSA-N 407.901 4.588 30 40 HJEB CCc1n[nH]c(=S)n1/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 5410327 JLFUJHPMYQLWPO-SRZZPIQSSA-N 402.907 4.626 30 40 HJEB CC[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccccc2)C1=O 5791247 IYSWZQWBFPRQDG-ILZOBUCISA-N 416.344 4.693 30 40 HJEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(C)n2C2CCCCC2)c1 6839406 RFTRVVCKOGMBFA-UHFFFAOYSA-N 411.575 4.748 30 40 HJEB Cc1cc(/C=N/n2c(S)nnc2-c2ccc(OC(F)F)cc2)c(C)n1CC(C)C 7736061 VUVADJOTYHTFMS-AUEPDCJTSA-N 419.501 4.792 30 40 HJEB O=C1CCCC2=C1[C@H](c1ccco1)c1c(ncn3nc(-c4ccccc4Cl)nc13)O2 9348869 NLYYHFKUCHMXIL-SFHVURJKSA-N 418.840 4.569 30 40 HJEB O=C(/C=C/c1cccc(I)c1)c1ccc(Br)cc1 16399195 VXPLEWMHGALHJG-RUDMXATFSA-N 413.052 4.950 30 40 HJEB C=CCN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(Br)cc1 224730949 OYMCPDXGXNATAO-UHFFFAOYSA-N 400.725 4.792 30 40 HJEB C#CCOc1ccc2ccccc2c1/C=C1\S[C](Nc2ccccc2F)NC1=O 408819750 SVHCPMIWHPNZOZ-UHFFFAOYSA-N 403.458 4.754 30 40 HJEB CCc1nn(-c2cc(Oc3cc(C)cc(C(C)C)c3)nc(SC)n2)c(N)c1C#N 632492 PHUURERRUGESRD-UHFFFAOYSA-N 408.531 4.625 30 40 HJEB O=C1OC(C2=C(O)C(=O)N(c3ccccc3)[C@@H]2c2ccccc2)=C/C1=N/c1ccccc1 1445622 FNRUUVGJCOMFJO-CPUZRTFYSA-N 422.440 4.800 30 40 HJEB N#Cc1ccccc1NC(=O)COC(=O)c1sc2cc(Cl)ccc2c1Cl 3244961 LXMICWVHYJMJFP-UHFFFAOYSA-N 405.262 4.875 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(CC)C[C@@](C)(O)c4ccccc4)[C@H]3C[C@H]12 4028404 HTXWDJQLFQMPGP-WJXVZKHPSA-N 411.586 4.530 30 40 HJEB biogenic CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(Br)cc2)NC(=S)N1 12660562 COKJNSWJODVMLF-INIZCTEOSA-N 421.747 4.778 30 40 HJEB O=C1/C(=C/c2ccncc2)Oc2c1ccc1c2CN(Cc2c(F)cccc2Cl)CO1 13693816 ZMLAZJJFWDZLFL-FBHDLOMBSA-N 422.843 4.842 30 40 HJEB CN1/C(=C\C(=O)CSc2nnc(Cc3ccccc3)o2)C(C)(C)c2ccccc21 32945510 GLDMQNWDIJWNMU-ZHZULCJRSA-N 405.523 4.633 30 40 HJEB COc1ccc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccccc32)cc1 32984150 DIKOZERUIMZBAW-UHFFFAOYSA-N 405.475 4.653 30 40 HJEB COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)c1OC 2437061 DTYNJACHQGTDPH-MTJSOVHGSA-N 420.392 4.678 30 40 HJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc(C)cc2)C2=C(C[C@@H](C)CC2=O)N1 4944103 SZSXSJRSDYAIGH-WAIKUNEKSA-N 401.510 4.551 30 40 HJEB CCCC[C@H]1S/C(=N/N=C/c2cccs2)N(Cc2ccc(OC)cc2)C1=O 5047243 UYSLOHMVNMXYIO-RXSWUABFSA-N 401.557 4.781 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccccc1F 6158528 ZFZHYSZKSRVKGK-UHFFFAOYSA-N 402.882 4.654 30 40 HJEB CCNC(=S)N/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 6205773 PWXZWWCBOAOZHP-AUEPDCJTSA-N 405.354 4.814 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2sc(CC)cc2c1=O 6648569 VTZRTIQZBHPQDE-UHFFFAOYSA-N 413.568 4.554 30 40 HJEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCC[C@@H]2c2cccs2)n1 10399440 ITFCOTOSXXCZML-CQSZACIVSA-N 411.474 4.798 30 40 HJEB Cc1nc(C(F)(F)F)c(C(=O)N/C=N/OCc2ccc(Cl)cc2Cl)s1 12955577 ZZCZJLYXWNPKLY-UHFFFAOYSA-N 412.220 4.667 30 40 HJEB O=C1/C(=N\Nc2ccc(Br)cc2)C(c2ccccc2)=NN1c1ccccc1 13574623 KOOWSMUIUKBHGO-GFMRDNFCSA-N 419.282 4.668 30 40 HJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3CCc4ccccc4C3)c2C#N)C1 14217385 KTZYNVFSUKVKKK-SFHVURJKSA-N 407.583 4.768 30 40 HJEB CCCC[C@@H]1S/C(=N\N=C\c2ccccc2OC)N(Cc2ccc(F)cc2)C1=O 33563311 BPHVHZOEVDJPMK-KVZWLNNISA-N 413.518 4.859 30 40 HJEB CCCCCCCCc1ccc(CC[C@]2(COP(=O)(O)O)COC(C)=N2)cc1 72400064 GZBNXMXQBIIUTD-OAQYLSRUSA-N 411.479 4.819 30 40 HJEB in-vitro CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] 102523180 ULDHGXOILSUCMH-MRJHHRETSA-N 422.481 4.905 30 40 HJEB CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 102800269 DAMPHXQOXCXPAU-YDJIHCHBSA-N 408.454 4.597 30 40 HJEB CCCC[C@@H]1S/C(=N\c2ccccc2)[C@H](S(=O)(=O)c2ccc(C)cc2)C1=O 102983857 PRKFSGBGRQKQJB-PNAKMTMYSA-N 401.553 4.742 30 40 HJEB CC[C@H](C)Oc1ccccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409290412 LRCPBBSKGYFDIX-ZDUSSCGKSA-N 414.303 4.527 30 40 HJEB Brc1ccc(-n2cccc2/C=N/c2ccc(N3CCOCC3)cc2)cc1 1101237 LPABKDYABDJDOS-XQNSMLJCSA-N 410.315 4.827 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C(C)(C)C)cc2)o1 4114964 UGBSXRXZOACBIS-WIYYLYMNSA-N 423.509 4.643 30 40 HJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(CC)cc3)NC2=O)cc(Cl)c1O 4695921 VGZMHKHVBUGAPG-GZTJUZNOSA-N 402.903 4.898 30 40 HJEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](C)CC2=O)N1 4944123 MXLOTMOFTFFFBD-XMHCIUCPSA-N 421.928 4.896 30 40 HJEB COc1cc(/C=N/O[C@@H](C)C(=O)Nc2ccccc2)ccc1OCc1ccccc1 5405545 ZQGWJHMMJDYQGO-LEBHPONQSA-N 404.466 4.652 30 40 HJEB COc1ccc(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1OC 5901708 VRSGINXPSLBTAS-OAHLLOKOSA-N 412.555 4.969 30 40 HJEB O=S(=O)(c1ccc(/N=C/c2ccc(Cl)cc2)cc1)N1CCc2ccccc2C1 6344957 JFVOBCSMBWHXLZ-BUVRLJJBSA-N 410.926 4.838 30 40 HJEB C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1cccc(OCC)c1 6743312 CNHDOXHETNNYEG-HSZRJFAPSA-N 403.482 4.529 30 40 HJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccccc1C 12389638 JWKAOYVSQBQNEK-UHFFFAOYSA-N 408.523 4.684 30 40 HJEB COc1cc(NC(=O)CSc2nc3ccc(C(C)C)cc3cc2C#N)cc(OC)c1 35288913 YVZKSCSNCVAAAP-UHFFFAOYSA-N 421.522 4.978 30 40 HJEB FC(F)c1nnc(S)n1/N=C/c1ccc(COc2ccc(Cl)c(Cl)c2)o1 36611088 BHLHSIWTKJYZDX-CGOBSMCZSA-N 419.240 4.865 30 40 HJEB Oc1ccccc1/C=N\CC[C@@H](S)CC[C@@H](S)CC/N=C\c1ccccc1O 104373712 IXZLLZFKFPNVAK-IUBUZBQZSA-N 416.612 4.793 30 40 HJEB CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@@H]1C(=O)C=CC(=O)[C@H]13 105366755 JEPJECUEGPLKEW-JYDQDBSHSA-N 410.554 4.836 30 40 HJEB C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4)o3)c2C#N)C1 925458 OHVAWMZECDBXHZ-GFCCVEGCSA-N 410.524 4.525 30 40 HJEB aggregator C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 2237389 LQIVEURZQGUDRI-UHFFFAOYSA-N 418.975 4.809 30 40 HJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1OC 18197513 JWDQVHDUBLZOPQ-QFIPXVFZSA-N 407.466 4.633 30 40 HJEB C=C(Cl)C[S@@](=O)Cc1csc(-c2cc(Br)ccc2OC)n1 32801389 FQTACYDOKKZCIE-NRFANRHFSA-N 406.754 4.582 30 40 HJEB C=CCOc1ccc(CN(C)Cn2nc(-c3ccccc3)c3ccccc3c2=O)cc1 32923137 CMKALFIISYLRCL-UHFFFAOYSA-N 411.505 4.718 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Cl)c2)cc1 102925174 HFSSMRGYVRPMFG-LFVOPCPISA-N 408.841 4.571 30 40 HJEB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@]2(C)[C@H]4C(=O)C=C(C)C[C@@H]4C[C@@H]32)C1 118915647 XQNWOIOMJJWHCN-BPOXHBSCSA-N 412.570 4.901 30 40 HJEB in-vitro O=c1c2ccccc2nc(O)n1N=Cc1c(OCc2ccccc2)ccc2ccccc12 409354274 BHIIYACZLYWMSD-UHFFFAOYSA-N 421.456 4.717 30 40 HJEB C=CCn1c(SCC(=O)c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 3297226 LIYOZDGFRIPZKQ-UHFFFAOYSA-N 404.413 4.576 30 40 HJEB CCOc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N/c1ccc2c(c1)OCCO2 4740381 CZLDHTOXTGDBIO-AAXIQULDSA-N 406.482 4.610 30 40 HJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COc3ccc([N+](=O)[O-])cc3)c2C#N)C1 4960520 MMWYJFCYULCGSP-CYBMUJFWSA-N 413.499 4.696 30 40 HJEB Cc1ccc(-c2nnc(S)n2/N=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1 5417052 PDXCJSZQCUYJFF-WSDLNYQXSA-N 408.918 4.572 30 40 HJEB Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 6187894 SNIIZYYGMQNJMY-NRFANRHFSA-N 414.417 4.686 30 40 HJEB COc1cccc(-c2noc(COC(=O)c3ccccc3-c3ccccc3C#N)n2)c1 7598911 LLDLKPUVFPFXBO-UHFFFAOYSA-N 411.417 4.641 30 40 HJEB COc1cc(/C=C/C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)ccc1OCC#N 8071830 KWJXYMOBXANZCC-SXAWMYDMSA-N 419.506 4.584 30 40 HJEB COc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Br)c1O 9195222 RUSGBHZRNQKROQ-FBCYGCLPSA-N 404.091 4.594 30 40 HJEB C=CCn1c(S[C@H](C)C(=O)NC)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 19297733 KKKHWLLJYQYUJW-HIFRSBDPSA-N 418.632 4.570 30 40 HJEB COc1ccc(NC(=O)CCc2c(C)nn(CCC#N)c2C)cc1Cc1ccccc1 23885283 UXNLMXBJUIRCLB-UHFFFAOYSA-N 416.525 4.584 30 40 HJEB Cc1ccnn1-c1ccc(C(=O)N[C@@H](C#N)c2ccc(OCc3ccccc3)cc2)cc1 71186089 OJLAOTSOBOVMCN-VWLOTQADSA-N 422.488 4.754 30 40 HJEB COC(=O)c1ccc(Cn2cc(/C=N/c3ccc(NC(C)=O)cc3)c3ccccc32)o1 409389619 CFSYBFWPVMRPHR-DHRITJCHSA-N 415.449 4.778 30 40 HJEB C[C@@H](NC(=O)N1Cc2ccccc2NC(=O)[C@H]1C)c1ccc(-c2cccc(C#N)c2)cc1 1686077141 MMCVDMQXZURYCW-QZTJIDSGSA-N 424.504 4.839 30 40 HJEB COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1CO 2298710 WUXMGDSISAMEKX-UHFFFAOYSA-N 410.510 4.588 30 40 HJEB CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@H](C)C1 2409313 YHRQGBWMXFJBPJ-RBUKOAKNSA-N 408.546 4.987 30 40 HJEB CCCC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 5950944 DBQFSDQVPSGPTO-VXLYETTFSA-N 406.236 4.552 30 40 HJEB COc1ccc(CN(C(=O)COc2ccc(C#N)cc2)[C@@H](C)Cc2cccs2)cc1 7890389 LEBPLMOBGABKDB-SFHVURJKSA-N 420.534 4.667 30 40 HJEB N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1N1CCN(c2cccc(Cl)c2)CC1 96346660 LHEPURQYENUSAE-VQTJNVASSA-N 404.901 4.797 30 40 HJEB C=CC[N@@+]1(C[C@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)C[C@H](C)O[C@H](C)C1 245239947 HTEPEXQNOOUBBQ-MQHKMBAJSA-N 418.642 4.950 30 40 HJEB Cc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)c2C)cc1Cl 408589321 LKFWHQXJAFVQEC-KKLARTMYSA-N 421.928 4.587 30 40 HJEB CCCC[C@H]1S/C(=N\N=C\c2ccccc2OC)N(Cc2ccc(F)cc2)C1=O 6656920 BPHVHZOEVDJPMK-DJJQPEHWSA-N 413.518 4.859 30 40 HJEB O=C(COc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)C2=O)OCc1ccccc1 12662625 LLNBRFZXBYIZNS-QTLYDGDGSA-N 412.441 4.981 30 40 HJEB biogenic COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccccc1)O2 16741241 BBVMRAJYVOPLME-HAHDFKILSA-N 422.440 4.942 30 40 HJEB Cc1cc(C)nc(/N=C(\N=C(/O)C(C)(C)C)NCCc2c[nH]c3ccc(F)cc23)n1 18042911 DPVGSOGLDSPYPB-UHFFFAOYSA-N 410.497 4.536 30 40 HJEB COc1ccc(/C=N\Nn2cncn2)cc1COc1cc(C)c(Cl)cc1C(C)C 38206561 XRTISWLZMKEJME-VROXFSQNSA-N 413.909 4.529 30 40 HJEB CCCCn1c(N)c2c(=O)n(CCCC)c(-c3ccc(Cl)cc3)cc2c(C#N)c1=O 68754922 LLXWDOJCJCYORS-UHFFFAOYSA-N 424.932 4.538 30 40 HJEB O=C(NCc1ccc(/C=N/c2cc(Cl)cc(Cl)c2)o1)C(=O)Nc1ccccc1 408868591 PIWHMHIAAPZUGP-FOKLQQMPSA-N 416.264 4.592 30 40 HJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccs3)cc12 409305152 MYJKTGXYVNTQFU-UHFFFAOYSA-N 401.447 4.762 30 40 HJEB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2)cc1 3226432 OWQQHHVTHGGZJV-UHFFFAOYSA-N 413.477 4.900 30 40 HJEB NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCCc1ccccc1 3229501 IXAKRGYPOXPJPV-UHFFFAOYSA-N 409.942 4.608 30 40 HJEB C=C(C)CN1CCN(c2cc(-c3ccccc3)nc3c(-c4ccccc4)cnn23)CC1 5206241 KAWLNOTUHILABR-UHFFFAOYSA-N 409.537 4.761 30 40 HJEB N#Cc1c(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)sc2c1CCC2 9819307 VIADDFZOSPOQOV-UHFFFAOYSA-N 422.579 4.536 30 40 HJEB Clc1ccc(CN2CCN(/N=C/C(Br)=C\c3ccccc3)CC2)cc1 13689331 DUCTZLXAMMEEFV-VOWMAHHKSA-N 418.766 4.879 30 40 HJEB Cc1cc(C)cc(NC(=S)/N=C(/NCc2ccccc2)Nc2nc(C)cc(C)n2)c1 14156578 ICPXLCHEIHQFSR-UHFFFAOYSA-N 418.570 4.665 30 40 HJEB Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(O)c(Br)c3)S2)c1 18275793 DURXPXQCQBVCDC-SXGWCWSVSA-N 403.301 4.663 30 40 HJEB C(#CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)COCc1ccccc1 20193115 KRHCSJUSMOTZSV-UHFFFAOYSA-N 410.561 4.614 30 40 HJEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccncc1)c1ccc(Cl)cc1 55195619 YMGCXYXRPGGKIE-OINMWHHXSA-N 404.901 4.502 30 40 HJEB Cc1ccc([C@H](NCC(=O)Nc2sc3c(c2C#N)CCC3)c2cccs2)cc1 57270842 CTQWWYLNUODXIT-NRFANRHFSA-N 407.564 4.796 30 40 HJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)cc1 102799952 DJYGIDDVKPEDHQ-HVESIFNPSA-N 410.882 4.731 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1 102801253 SJGJWMNQNQFHOJ-HVESIFNPSA-N 410.882 4.731 30 40 HJEB O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)Nc1ccccc1Cl 408575277 ISSFJUKTJCFACL-UHFFFAOYSA-N 417.848 4.820 30 40 HJEB CCN1C(=O)/C(=C\c2cccc(OC(C)C)c2)S/C1=N\c1ccc(C(=O)O)cc1 409051536 AQBWINIRFSUIFM-NMSSZPRHSA-N 410.495 4.796 30 40 HJEB Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccncc1 409401541 BECKUZNOBVVCCR-UHFFFAOYSA-N 419.488 4.748 30 40 HJEB CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1O 409404758 QXPVRVYGRUMNSP-UHFFFAOYSA-N 419.868 4.703 30 40 HJEB CCCCN(C)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(OC)cc2)c2ccccc21 4116458 DZUHKXYWWNGRCN-GLBTYYSXSA-N 420.553 4.639 30 40 HJEB CCCC[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)C1=O 4955218 HYDCBBQJRLGGNY-SQULJVTFSA-N 410.499 4.619 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)CN1CCc2sccc2[C@@H]1c1cccs1 8000753 CWILRIWVZAKYJQ-HXUWFJFHSA-N 413.955 4.921 30 40 HJEB C=CCc1cc(C(=O)Nc2ccc(I)cc2C)ccc1OC 14398142 MQZAYZSVHKBLRJ-UHFFFAOYSA-N 407.251 4.589 30 40 HJEB CCOc1ccc2nc(NCCNC(=S)Nc3cc(C)cc(C)c3)c(C#N)cc2c1 35311785 JBSJPZYHMRFJKO-UHFFFAOYSA-N 419.554 4.521 30 40 HJEB N#CCc1ccc(NC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1 38849867 YVAHRXSNIWMTEK-UHFFFAOYSA-N 402.325 4.910 30 40 HJEB C/C=C/C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 103542875 QLMDDYCGOWVVTM-NSCUHMNNSA-N 400.159 4.547 30 40 HJEB C=C[C@H](CC(=O)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1)c1ccccc1 534622148 RBKFGVBKNWMXAU-GOSISDBHSA-N 411.933 4.684 30 40 HJEB COc1ccc(/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c([N+](=O)[O-])c2)cc1 1424885 KWBRMCBZJLJONT-OEAKJJBVSA-N 406.394 4.582 30 40 HJEB Cc1ccc2c(CC(=O)OCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)coc2c1 3448968 SGXIGFRZEPELKD-AWEZNQCLSA-N 422.506 4.524 30 40 HJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(Cl)c(F)c1 4189517 YGAOMEQHQZNRFF-ZUNHGIIWSA-N 414.864 4.710 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccccc1Cl 5477940 VCGBXGMTQPGEAZ-UHFFFAOYSA-N 414.918 4.524 30 40 HJEB COc1ccc(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1OC 5902579 VRSGINXPSLBTAS-HNNXBMFYSA-N 412.555 4.969 30 40 HJEB COc1cc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc(Cl)c1OC(C)C 6623594 ZGZWDYZAQNUBPG-RUDMXATFSA-N 415.917 4.869 30 40 HJEB C[C@@H](Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1ccccc1C#N 7293791 GPVZCCLLCHLZIJ-OAHLLOKOSA-N 404.853 4.849 30 40 HJEB C=CCN(C(=O)C[C@H]1c2ccccc2C=CN1C(C)=O)c1nc2c(s1)CCCC2 14241655 YJJJFIDNHDYCLH-FQEVSTJZSA-N 407.539 4.505 30 40 HJEB C=CCN(C(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)c1nc(-c2ccccc2)cs1 24842931 KERUWCXLQGKRDG-QGZVFWFLSA-N 421.497 4.521 30 40 HJEB N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1 38653631 RMSKKSBZJJFUMW-UHFFFAOYSA-N 408.864 4.754 30 40 HJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)c(C)c1 101650424 YJUBZCGHQUILKE-OLRQPGBRSA-N 419.909 4.686 30 40 HJEB CCN1C(=O)/C(=C\c2cc(Cl)c(O)c(OC)c2)S/C1=N\c1ccc(C)cc1 408905476 AOUCXTKVIIBVHX-SLHJDRLVSA-N 402.903 4.987 30 40 HJEB COc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1Br 1312304 YPJRAJGAGROYTQ-SNVBAGLBSA-N 405.317 4.768 30 40 HJEB CC(C)(O)C#Cc1ccc([C@H]2SCCN2C(=S)Nc2cccc(Cl)c2)s1 1441375 ANVNAJRLGAWZLQ-QGZVFWFLSA-N 423.028 4.968 30 40 HJEB COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc(Cl)c1OC 4660256 RGDYKGAZOKWSBK-DHDCSXOGSA-N 409.294 4.902 30 40 HJEB COc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 5143693 YKJLCLBREHLCOU-OAHLLOKOSA-N 417.421 4.548 30 40 HJEB COc1ccccc1C(=O)Nc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 5361851 VAVBLRCMQBYUPB-WUXMJOGZSA-N 401.418 4.572 30 40 HJEB CN(C)c1ccc(/C=N/c2ccccc2NC(=O)[C@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1 6515127 JUZYWGKZTHKIAO-FDWBYLDESA-N 421.541 4.969 30 40 HJEB COc1ccc(OCCSc2nc(O)c(C#N)c(-c3ccc(Cl)cc3)n2)cc1 15859801 FEUHIWRRFJBJPM-UHFFFAOYSA-N 413.886 4.554 30 40 HJEB CCO/C(C)=N/c1ccccc1SC1=CC(=O)N(c2ccc(Cl)cc2)C1=O 17082092 CTJKKLRANMZXBC-LPYMAVHISA-N 400.887 4.976 30 40 HJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 102803282 RHIZQEBHIRNABX-LFVOPCPISA-N 422.506 4.968 30 40 HJEB CCOc1ccccc1C(=O)C1=C(O)C(=O)N(Cc2cccs2)[C@H]1c1ccc(C)o1 225524332 WNDNPGLPKSYNIB-FQEVSTJZSA-N 423.490 4.827 30 40 HJEB C=CCc1cc(/C=C2/SC(=S)NC2=O)cc(OCC)c1OCc1ccccc1 409346076 MOHCWDRZFXVYAV-CPNJWEJPSA-N 411.548 4.882 30 40 HJEB C/C=C(\C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@@H]2[C@@H]1C(=O)C1=C[C@@](O)(CC(C)C)NC1=O 1086455185 DNVVVGHIEYBFCF-OWMQWRHFSA-N 413.602 4.947 30 40 HJEB COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1 1427966 LONLALLOZLAMTC-QHCPKHFHSA-N 423.472 4.995 30 40 HJEB COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccccc4)ccc3C2=O)c1 2098252 IZAXEVMVDYCTSM-XKZIYDEJSA-N 402.402 4.539 30 40 HJEB biogenic O=C(Oc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1)c1ccccc1 2360414 XVMFGOKUZLYUJT-UHFFFAOYSA-N 403.821 4.847 30 40 HJEB O=C(C1=C(O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 5483826 UPTFFNONMZWBJJ-HXUWFJFHSA-N 405.837 4.829 30 40 HJEB C=CCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nnc1-c1ccoc1C 6911821 DAFYHFHSJLNRRF-UKRRQHHQSA-N 414.506 4.530 30 40 HJEB N#Cc1ccccc1Sc1ccccc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 7983904 OBUGMWDRYNWQEN-NRFANRHFSA-N 413.546 4.714 30 40 HJEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C2CCCC2)C1 19015856 ZNBNAZUPKDDMJP-AREMUKBSSA-N 403.570 4.618 30 40 HJEB C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3ccc(OC)c(OC)c3)c12 23957131 UEHBISDAKAFTGY-ZRDIBKRKSA-N 401.466 4.697 30 40 HJEB Cc1cc(C(F)(F)F)c(C#N)c(S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)n1 36778921 YZYCPGRQMIMCGJ-LBPRGKRZSA-N 411.424 4.559 30 40 HJEB CCc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(Cl)cc3C)C(=O)N2C)cc1 101650714 PHYBJYCVYSWVGB-MLSMKVKPSA-N 415.946 4.801 30 40 HJEB N#Cc1c(N)nc(SCc2ccc(Br)cc2)nc1Cc1ccccc1 223665211 AXQYIZUGWDJHHK-UHFFFAOYSA-N 411.328 4.576 30 40 HJEB O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=Nc2ccccc2)N1Cc1ccco1 408965335 VXHAVLPXXDGSEL-HKRQWEHGSA-N 421.434 4.698 30 40 HJEB N#Cc1ccc(Nc2cccc([C@H]3CCCN3Cc3cccn3-c3ccccn3)n2)cn1 585295306 UIBMEEOUODGAKV-HSZRJFAPSA-N 421.508 4.615 30 40 HJEB Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc23)c1 11851748 MVKNNGRBKDUJMV-JFLMPSFJSA-N 420.476 4.610 30 40 HJEB N#C[C@@](c1ccc(Cl)cc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 20387483 TVFXRJMEJSHIOO-QGZVFWFLSA-N 416.230 4.507 30 40 HJEB C/C(=N/N1CCN(Cc2ccc(C)cc2C)CC1)c1ccc(Br)cc1 33097060 BLBFIJHPWBAXCM-NKFKGCMQSA-N 400.364 4.608 30 40 HJEB C=CCc1ccccc1OCCn1c([C@@H]2CCCN2C(=O)CC)nc2ccccc21 33317639 XEMASCMAGOIEPF-QFIPXVFZSA-N 403.526 4.917 30 40 HJEB C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(C)c1)C1=C(CC(C)(C)CC1=O)N2 33810393 DHAFEWBOIFKTDO-QGZVFWFLSA-N 407.539 4.557 30 40 HJEB N#Cc1ccc(N2CCC(C(=O)Nc3ccccc3N3CCc4ccccc43)CC2)nc1 36397690 FDZAINPQYCEONH-UHFFFAOYSA-N 423.520 4.503 30 40 HJEB COc1cc(/C=N\OCC(=O)Nc2cc(C)ccc2C)ccc1OCc1ccccc1 38198352 QMKIVSVEZZVWGG-YSMPRRRNSA-N 418.493 4.880 30 40 HJEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 408729082 XJDMIVBTQAHFNH-OSIZKMOUSA-N 415.276 4.785 30 40 HJEB Cc1cc(/C=N\c2ccc(O)c(C(=O)O)c2)c(C)n1-c1ccc(C(=O)O)c(Cl)c1 408844176 BKADRAKEHRXDAF-RMORIDSASA-N 412.829 4.600 30 40 HJEB CCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)SC1=Nc1ccccc1 409095960 DZRIMXRCGWTSIA-LJUQQBLGSA-N 407.539 4.537 30 40 HJEB COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@@H]1CC=C(C)C[C@@H]1C)[N+](C)(C)CC3)OCO2 1280007 FNJKRRDEBYRSCF-HEJRCUKBSA-N 412.550 4.605 30 40 HJEB Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1sc(C(=O)OC(C)C)c(C)c1C#N 2740141 SKXPRJQUIFOEKT-ZDUSSCGKSA-N 420.918 4.861 30 40 HJEB N#CCSc1ccccc1NC(=O)COc1ccc(Br)cc1Cl 7646033 PGPBGKAZJVPGSY-UHFFFAOYSA-N 411.708 4.736 30 40 HJEB CN(C)c1ccc([C@H](CNC(=O)c2cccc(C#N)c2)c2c[nH]c3ccccc23)cc1 8395684 ABBQWZPWEPPRFH-QHCPKHFHSA-N 408.505 4.667 30 40 HJEB COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4ccc(C)cc4C)C3=O)n2)cc1 12447051 UWNAJXBPVURRMC-LKUDQCMESA-N 419.510 4.626 30 40 HJEB C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)cc1 15107113 VPZMVNFYURDINB-QGZVFWFLSA-N 403.459 4.599 30 40 HJEB CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 16807408 NMTAUSHAMAUDCS-DYVFJYSZSA-N 409.555 4.861 30 40 HJEB Cc1ccc(CN2c3ccccc3C(=O)/C(=C\Nc3ccccc3F)S2(=O)=O)cc1 20558784 AGJZFAQTSXNSMX-HYARGMPZSA-N 422.481 4.620 30 40 HJEB C=CCOC(=O)c1ccc2nc(-c3cccc(I)c3)sc2c1 73635148 SMGKIGBVXATCGQ-UHFFFAOYSA-N 421.259 4.911 30 40 HJEB CCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)SC1=S 409343620 HXBDTEQZCCRFNU-UDWIEESQSA-N 424.547 4.757 30 40 HJEB COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)ccc1OCc1ccccc1F 409377937 KRZQBAJXFVRBGZ-WGARJPEWSA-N 422.456 4.711 30 40 HJEB CC[C@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)c2C#N)C1 2092865 SVDXRMYVLYUDRP-NSHDSACASA-N 414.443 4.512 30 40 HJEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cccc(OC)c2)C3=O)cc1 2100622 MBVPWLSUAKQNHY-QRVIBDJDSA-N 416.429 4.677 30 40 HJEB biogenic C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccc(F)cc1 2241926 FSVZIHSEHKDPSY-UHFFFAOYSA-N 402.882 4.654 30 40 HJEB Cc1c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)oc2ccccc12 2618464 IDXGYHGJVWBGGV-UHFFFAOYSA-N 408.479 4.739 30 40 HJEB COC(=O)c1cc(-c2ccc(/C=N/Nc3nc4ccccc4n3C)o2)ccc1Cl 7343365 QABLKHPYPVNUQS-FSJBWODESA-N 408.845 4.719 30 40 HJEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 16399950 GUMBTKQSTVOQRO-WQRHYEAKSA-N 409.398 4.886 30 40 HJEB CCn1cc(/C=C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)c(C)n1 20215325 JSCYAIRLFOBCAK-YIDNVDRGSA-N 420.429 4.557 30 40 HJEB CCc1ccccc1NC(=S)NCCNc1nc2c(C)cc(C)cc2cc1C#N 35313047 APHQGNFUIYYFDV-UHFFFAOYSA-N 403.555 4.684 30 40 HJEB COc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3C)NC2=O)cc1Br 59459410 LATYVTGTQSYPFU-YVLHZVERSA-N 417.328 4.966 30 40 HJEB Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3ccc4[nH]ccc4c3)CC2)n1 585294488 GTBNVYIARWOGMD-UHFFFAOYSA-N 423.524 4.656 30 40 HJEB C=CCN1C[C@@H](c2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)CC1=O 4910301 FWLAUKBKRRJIQX-IBGZPJMESA-N 417.553 4.915 30 40 HJEB N#Cc1ccc(NC(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 5860593 AZHDUPACVBVBPB-UHFFFAOYSA-N 405.262 4.875 30 40 HJEB CCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N(CC)Cc1ccccc1 6429147 WSYQHCIGIQWTHQ-IBGZPJMESA-N 402.498 4.607 30 40 HJEB Cc1cccc(-n2ccnc2SCC(=O)Nc2sc3c(c2C#N)CCCC3)c1 7060969 AWQLMJBQBHHDND-UHFFFAOYSA-N 408.552 4.724 30 40 HJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccccc2F)sc1C 102533020 HXTKEOJPCVRBDA-GHNGSUTGSA-N 408.454 4.525 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2F)cc1 102864275 KDGCNAUPFDFQEG-LFVOPCPISA-N 422.481 4.834 30 40 HJEB O=C1[C@H](Cc2ccccc2)S/C(=N\N=C\c2ccccc2)N1[C@@H]1C[C@H]2CC[C@H]1C2 107861538 GRQBEHXCOLDOCW-IPWLHJHNSA-N 403.551 4.752 30 40 HJEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H](C(C#N)C#N)[C@@H](C(C)=O)[C@@]4(C)CC[C@H]32)C1 253596362 QKUGQBYOVUWJNH-ORCMBVAXSA-N 422.569 4.976 30 40 HJEB C#C[C@@](C)(CC)NC(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 1074042 FHENWUJNWCXEPA-IBGZPJMESA-N 420.822 4.600 30 40 HJEB CSc1nc(Cl)c(/C=N/OC(=O)c2cccc(C(F)(F)F)c2)c(Cl)n1 2570666 CGNPTJSKBUMAIW-CGOBSMCZSA-N 410.204 4.715 30 40 HJEB CCOc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc3ccccc32)cc1 2622659 QRMHRADKEJTOII-QHCPKHFHSA-N 422.554 4.571 30 40 HJEB CN/C(S)=N/N=C/c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 6792470 HSVRPACEBWWONJ-NWJFTTBMSA-N 413.550 4.881 30 40 HJEB C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2c(ccc(O)c2CN2CCCCC2)C1=O 20612353 JEIMDECKCJBDHW-GMPVXANTSA-N 403.478 4.702 30 40 HJEB biogenic C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)Nc1cccnc1Cl 20721038 YXCPQEOUZJWBQD-UHFFFAOYSA-N 412.873 4.676 30 40 HJEB CCc1ccccc1NC(=O)NCCCNc1nc2c(C)cc(C)cc2cc1C#N 35312839 UKCZLYCWSMVLHM-UHFFFAOYSA-N 401.514 4.909 30 40 HJEB F/C(=C(\F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)I 100042771 BJZGOHYMGKSXBU-UPHRSURJSA-N 407.948 4.998 30 40 HJEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nccs2)cc1 102401898 JLNHDFMJVGLSTJ-WOOAAIBNSA-N 404.491 4.893 30 40 HJEB CCOC(=O)/C(=N/Nc1cccc(C(F)(F)F)c1)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 103442188 MGVMLFDIOQVANU-QIIKKTRMSA-N 411.468 4.895 30 40 HJEB CCOc1ccc(-c2ccc(C(=O)n3cc(C#N)c4ccccc43)o2)c([N+](=O)[O-])c1 226361854 UFDNXLMZWLBOSV-UHFFFAOYSA-N 401.378 4.768 30 40 HJEB C=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)C(C)C)CC1 257301825 SABVRCPKDMKKOT-UHFFFAOYSA-N 410.583 4.525 30 40 HJEB Cc1ccc(NC(=O)COc2cccc(/C=N\c3cccc([N+](=O)[O-])c3)c2)cc1C 409370173 MFWQJQQJTVTVQB-OYKKKHCWSA-N 403.438 4.980 30 40 HJEB Cc1ccc(-c2nnc(S)n2/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1 5417067 WYKJCRMWLFNOAX-CIAFOILYSA-N 405.439 4.593 30 40 HJEB CSc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2 19960132 LOOOHNJIBUPXKB-XIKOKIGWSA-N 412.902 4.662 30 40 HJEB C=CCNC(=O)C1(Cc2cccc(-c3ccccc3C)c2)CCN(C(=O)CC)CC1 72345329 YLFAUMLLHZFJPF-UHFFFAOYSA-N 404.554 4.526 30 40 HJEB C=CC/N=c1/scc(-c2ccc(OC)cc2)n1/N=C/c1ccc(OC(F)F)cc1 103371494 KOLBWUMLHCVSKX-PZDGAXPDSA-N 415.465 4.796 30 40 HJEB C=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103548222 OGTUUPXNYCOCKQ-UHFFFAOYSA-N 418.149 4.845 30 40 HJEB C#CCOC(=O)c1cc(Cl)c(OCc2ccc(Br)cc2)c(OCC)c1 226329070 KOABPFCGKUJADT-UHFFFAOYSA-N 423.690 4.870 30 40 HJEB C=CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 226337464 PHFYWZJYLIZFDH-RMKNXTFCSA-N 403.818 4.578 30 40 HJEB C=CCOc1cccc(/C=C2\C(=O)N(CCC3=CCCCC3)C(C)=C2C(=O)OC)c1 409053509 KMIBVYCDEYWWHM-XLNRJJMWSA-N 407.510 4.815 30 40 HJEB CCCCCCCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21 2319267 NFVWAGHLFXDHCU-UHFFFAOYSA-N 418.497 4.806 30 40 HJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(Cl)c(F)c1 4189501 YGAOMEQHQZNRFF-RTXGADQUSA-N 414.864 4.710 30 40 HJEB Cc1cc(SCC(=O)Nc2c(F)cccc2F)n2c(nc3ccccc32)c1C#N 5269279 RCZCUCZEYRFFRM-UHFFFAOYSA-N 408.433 4.677 30 40 HJEB CCOc1cc(C(=S)N2CCCC2)cc(Cl)c1OCc1ccccc1C#N 6892295 WXPGEDAWFJGHFN-UHFFFAOYSA-N 400.931 4.961 30 40 HJEB CCc1ccccc1N/C=C1\C(=O)c2ccccc2N(Cc2ccccc2)S1(=O)=O 20558905 NQSXHOZXCHCREG-XQNSMLJCSA-N 418.518 4.735 30 40 HJEB CC(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc1 23153759 JFKJIDHLOHOHDW-UHFFFAOYSA-N 415.518 4.633 30 40 HJEB O=C1/C(=C\c2ccc(F)cc2)CN(Cc2cccnc2)C/C1=C/c1ccc(F)cc1 96402511 YMFFSJWSBVHAKU-HDSGJDLKSA-N 402.444 4.912 30 40 HJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(F)cc2)sc1C 102880639 CDYFMGPYLLGYTE-IBOXJLQUSA-N 414.483 4.587 30 40 HJEB Cc1ccccc1-n1c(C)cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)c1C 409062738 ABLTZSLDHMNEED-ZMFRSBBQSA-N 416.550 4.935 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1sc2ccccc2c1Cl 3316786 IWXXBEGVOMRGBI-UHFFFAOYSA-N 405.262 4.875 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)no1 6295265 OMKJVMZZFXWPQO-SFHVURJKSA-N 412.804 4.558 30 40 HJEB Cc1cc(C)c(C#N)c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 23909004 GAHJXHDDERDTIC-UHFFFAOYSA-N 418.491 4.760 30 40 HJEB C[C@@H]1C[C@@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2cn(C)c4ccccc24)C3=O)C1 28182434 IHGLGZSYDZUANB-SJJGZAMRSA-N 416.521 4.978 30 40 HJEB CCCC(NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12)=C1C(=O)CCCC1=O 100140278 MWKXOXOLSIYCGM-UHFFFAOYSA-N 422.447 4.883 30 40 HJEB FC(F)(F)C(F)(F)C(F)(F)c1nnc(C(F)(F)C(F)(F)C(F)(F)F)o1 100424725 BFZVVWRLMDFVPI-UHFFFAOYSA-N 406.073 4.648 30 40 HJEB O=C1C[C@H](c2ccc(OCc3ccccc3)cc2)C2=C(O1)C(=O)c1ccccc1C2=O 101598165 RYNUPUJPDNGGJU-OAQYLSRUSA-N 410.425 4.629 30 40 HJEB C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CC[C@H](C)CCOC(=O)CCC(=O)O 247932980 RJFVWGBZBUWHAM-BKGYPRMNSA-N 408.579 4.970 30 40 HJEB biogenic,in-vitro COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1cccc(F)c1 409089267 ZNQMEJYTCOZDRJ-MOSHPQCFSA-N 403.409 4.758 30 40 HJEB C=CCOc1cc(N(C)C)ccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531383758 AKBZQJQQJAGNCV-OVVQPSECSA-N 424.504 4.577 30 40 HJEB N#C[C@H]1[C@H](c2ccccc2)[C@](C#N)(C(=O)c2ccccc2)[C@H]2C=Cc3ccccc3N12 4016112 RGCFIAXIUKVGCX-ZJMAKVHZSA-N 401.469 4.971 30 40 HJEB COc1cccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)c1 4349927 DLQPEEYFZYJDAZ-QHCPKHFHSA-N 402.494 4.610 30 40 HJEB CCOc1ccc2nc3c(cc2c1)CN(CCOC)/C(=N\c1ccccc1OC)S3 4858702 RLEXYPVWIUPSQB-WJTDDFOZSA-N 423.538 4.884 30 40 HJEB CC(C)CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccncc1 5858713 ZHCKGMVHYQUCDV-QGZVFWFLSA-N 424.570 4.504 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(N2CCCCC2)cc1 6080185 ZQSOHYIHHVNUFW-ZXVVBBHZSA-N 408.505 4.936 30 40 HJEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCc1ccc(Cl)cc1 6478623 QRPOJCCAUPIHDA-UHFFFAOYSA-N 412.946 4.648 30 40 HJEB Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2sccc2C)C3=O)cc1 9047573 BXMRISRENODGKM-UNOMPAQXSA-N 412.488 4.749 30 40 HJEB C=CCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ccc(Br)cc12 226360320 UFNAPGTVMCNZOF-UHFFFAOYSA-N 413.227 4.915 30 40 HJEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(C)cn4)c3C)S2)cc1 408967623 WFIVGUCGDRGCNY-UDWIEESQSA-N 418.522 4.698 30 40 HJEB C#CCOc1c(Cl)cc([C@H]2C(C(=O)OCC)=C(C)N=C3SC=CN32)cc1Cl 409375948 RGRXYVPXEFGZSX-INIZCTEOSA-N 423.321 4.773 30 40 HJEB Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCCN2CCCc2ccc(C)o2)n1 585293406 GXSGJOVMUPKTLM-HSZRJFAPSA-N 416.529 4.857 30 40 HJEB C=C(C)CN(CC)C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 3477826 DUCGUQBNTWOCNY-UHFFFAOYSA-N 410.518 4.590 30 40 HJEB O=C(/C=C/c1cn(C[C@H](O)CN2CCCCCC2)c2ccccc12)c1ccccc1 4116454 ISHIIOXYAYRKQF-WOOPDLCSSA-N 402.538 4.774 30 40 HJEB aggregator C=CCn1c(C)nnc1SCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 9464793 PWWAQGSKLZMQGS-UHFFFAOYSA-N 424.370 4.541 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccccc1Cl 9500104 SWBPCPWLPWDBAL-UHFFFAOYSA-N 420.872 4.794 30 40 HJEB C=CCn1c(S)nnc1-c1cc(C2CC2)nc2c1c(C1CC1)nn2-c1ccccc1 17090050 IEFFHNHWKGSCGH-UHFFFAOYSA-N 414.538 4.909 30 40 HJEB Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OCc2ccc(Cl)cc2)cc1 59379398 MBLVVNJMIDCABB-OEAKJJBVSA-N 414.914 4.540 30 40 HJEB O=C(O)c1ccc(/N=C2\S[C@H](Cc3ccccc3)C(=O)N2[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 100903752 IQRZUYROAKIOPI-NAFJOUOJSA-N 420.534 4.748 30 40 HJEB CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 204272023 SSGKNOQGFYMXKO-UHFFFAOYSA-N 419.327 4.662 30 40 HJEB CCn1c(C)cc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)c1C 409101701 QOEGEEMUTOTUBF-IBZIDLRISA-N 409.555 4.908 30 40 HJEB C=CCSc1nnc(-c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)n1CC 3041853 VDKWPXITTMLBLY-UHFFFAOYSA-N 421.353 4.760 30 40 HJEB C[C@@H]1CS/C(=C(/C(=O)/C=C/c2ccc3c(c2)OCO3)C(=O)c2ccccc2)S1 8383517 MDHMZIAUYCNGQE-IKSCSESXSA-N 410.516 4.961 30 40 HJEB CN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1cccc(Cl)c1Cl 12417016 HCCAIRNAAGWRKH-HOEZRSETSA-N 408.310 4.584 30 40 HJEB FC(F)(F)c1nnc(S)n1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1 27525830 AEZSKKIDYKLIOL-LSFURLLWSA-N 412.824 4.700 30 40 HJEB N#Cc1nc(-c2cccnc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 35672428 MSZIQJXIKUBVPA-UHFFFAOYSA-N 421.504 4.520 30 40 HJEB C/N=C1/S/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C(=O)N1C 408930538 YIAQIFRXHIPNED-WZOFUNJYSA-N 417.328 4.560 30 40 HJEB N#Cc1c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCCC2 2287239 ANCMZQVYHCUNNU-UHFFFAOYSA-N 410.351 4.932 30 40 HJEB N#Cc1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CCCC2 2737107 WGKAVHBQSLINJE-UHFFFAOYSA-N 424.288 4.905 30 40 HJEB Cc1cc(SCC(=O)N2CCCc3ccccc32)n2c(nc3ccccc32)c1C#N 3295349 VYFVPVIZTHDCCO-UHFFFAOYSA-N 412.518 4.739 30 40 HJEB N#CCCn1cc([C@@H](CC(=O)c2ccc3c(c2)CCCC3)C(=O)O)c2ccccc21 4934553 MNQWWRKABZPQIU-OAQYLSRUSA-N 400.478 4.875 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1ccccc1Cl 5500040 BQJSMKDQUPHKBY-UHFFFAOYSA-N 416.909 4.963 30 40 HJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)C)cc1 6720102 FAHWIQAGASMMDV-HXUWFJFHSA-N 413.901 4.688 30 40 HJEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(Cl)ccc3C)c2C)C(C(=O)OC)=C1C 13940202 CJEJJAKFGXUHRY-NDENLUEZSA-N 424.928 4.915 30 40 HJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(C)c2[C@H]3c2ccccc2)cc1OC 18200078 KIWFBUFPDIZXDP-UZUQRXQVSA-N 415.493 4.694 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C)c5C)CC4)[C@H]3C[C@H]12 61992901 WYKBPXVYLIHAHZ-ODUUQCBNSA-N 422.613 4.740 30 40 HJEB biogenic O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccccc2N2CCCCC2)c1O 66339446 NCAOSONVRBWTLJ-UDWIEESQSA-N 404.264 4.804 30 40 HJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1cccc(Cl)c1 409078746 CUIOSBNQQKEUBP-VJKRPUOMSA-N 412.876 4.566 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 6691010 HABPJENIXFZNNJ-HSZRJFAPSA-N 415.464 4.955 30 40 HJEB O=S(=O)(c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1)N1CCCCC1 96316622 YHNZWTOHFSOLOA-CIAFOILYSA-N 413.326 4.624 30 40 HJEB COc1ccccc1/C=C1\SC(=Nc2cc(C)c(Br)c(C)c2)NC1=O 408763230 OKUSHYDHJANLPE-YBEGLDIGSA-N 417.328 4.966 30 40 HJEB CCCn1c(/N=C(\O)c2ccccc2I)nc2ccccc21 3353895 FLCUTYZMHNSCOH-UHFFFAOYSA-N 405.239 4.687 30 40 HJEB CC(C)(C)[C@H]1CCc2sc(C(=O)OCC(=O)Nc3sccc3C#N)cc2C1 5365380 IIGJHQLXFVDOIN-AWEZNQCLSA-N 402.541 4.628 30 40 HJEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1 16736226 GPWFZXNRNAFGJY-QHCPKHFHSA-N 424.456 4.811 30 40 HJEB CN1CCc2nc(SCc3ccc(C(=O)O)cc3)c(C#N)c(-c3cccs3)c2C1 19597368 LIMRAGLXRDCUSF-UHFFFAOYSA-N 421.547 4.660 30 40 HJEB O=[S@@](OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C12CC3CC(CC(C3)C1)C2 95671332 AFFARESYALGFCS-IMNYUQCBSA-N 414.358 4.807 30 40 HJEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1Cc1ccco1 102618057 WABKWRRPWGWEBA-YDJIHCHBSA-N 423.852 4.564 30 40 HJEB N#Cc1cc(N)c(Cc2cccc(Cl)c2)n1Cc1ccc(Br)cc1 225855534 JVVBIGSJHDOXPM-UHFFFAOYSA-N 400.707 4.997 30 40 HJEB O=c1c2c3c(sc2ncn1/N=C/c1ccc(-c2ccc(F)cc2F)o1)CCCC3 408600701 DZSUKHRXMDDETN-KIBLKLHPSA-N 411.433 4.757 30 40 HJEB CN(C)c1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1 408729939 FIPZBKNHKLFJCT-HSZRJFAPSA-N 413.546 4.566 30 40 HJEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OC)c1OCc1ccc(F)cc1 408818078 OWRIJSRRTVSLCT-UNOMPAQXSA-N 413.470 4.808 30 40 HJEB CCOc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc1OC 408874670 DXHMHVVRZZYMIX-ZDLGFXPLSA-N 418.902 4.648 30 40 HJEB O=[N+]([O-])c1ccc(/N=C/c2ccccc2OS(=O)(=O)c2ccc(Cl)cc2)cc1 409075970 ZQRCCTDSSMPIJQ-FYJGNVAPSA-N 416.842 4.767 30 40 HJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(Cl)c1 409319794 LYAVONRYSYSPNM-UHFFFAOYSA-N 404.695 4.647 30 40 HJEB N#Cc1cc(NC(=O)c2cnn(-c3ccccc3)c2C2CC2)ccc1OC(F)(F)F 508224239 FLFUKOXKGTUJSX-UHFFFAOYSA-N 412.371 4.772 30 40 HJEB CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 853730 PFISDCZQAMSTEK-DVECYGJZSA-N 417.505 4.620 30 40 HJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccc(F)cc1 2441403 RYYLQIZFZMTNBR-UHFFFAOYSA-N 410.518 4.926 30 40 HJEB COc1ccc(C(=O)Oc2ccc(/C=N/Nc3nc4ccccc4s3)cc2)cc1 4682569 GNICPDCPSQOOED-OEAKJJBVSA-N 403.463 4.970 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccccc1OC 4736521 HZOXWUUNSPTHHN-UHFFFAOYSA-N 414.918 4.524 30 40 HJEB CC1=CC(=O)C(C(C)C)=C/C1=N\C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1 6145963 ZMVSJFDIIKAPKR-BJOIAACASA-N 420.534 4.683 30 40 HJEB Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9008112 NLRJLRTXDXSJBO-IBGZPJMESA-N 422.481 4.990 30 40 HJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C(C)(C)C)cc1 18157859 XQGTXIQBJKIGSP-FQEVSTJZSA-N 411.498 4.500 30 40 HJEB Cc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c(C)c1 19805640 QUSONZYQMLNVOW-UHFFFAOYSA-N 404.520 4.728 30 40 HJEB C=C(C)CSc1nnc(SCC(=O)Nc2ccc(Br)cc2)s1 24828241 CHBRTFCZVUBQEB-UHFFFAOYSA-N 416.391 4.700 30 40 HJEB N#C[C@@H](C(=O)CSc1nnc(-c2ccccc2)o1)c1nc(-c2ccccc2)cs1 32777061 OZPUIEMIGYERIA-INIZCTEOSA-N 418.503 4.829 30 40 HJEB COc1ccc2nc(NCCCNC(=S)Nc3cc(C)ccc3C)c(C#N)cc2c1 35312341 VOMQTSRSVYFHBE-UHFFFAOYSA-N 419.554 4.521 30 40 HJEB COc1cc(/C=C2/S/C(=N/c3cccc4ccccc34)NC2=O)cc(OC)c1OC 35647625 ZPAGSRPJMSANGC-DEDYPNTBSA-N 420.490 4.757 30 40 HJEB Cc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2cccc(C)c2C)C(=O)N1C 101651029 WYRAHCXGQDNTJH-QAYQYMSWSA-N 415.946 4.855 30 40 HJEB C[C@H]1C[C@@H](C)CN(c2ccc([N+](=O)[O-])cc2C(=O)n2cc(C#N)c3ccccc32)C1 226362815 KJCFMNYNKHHTDT-IYBDPMFKSA-N 402.454 4.592 30 40 HJEB CCOc1ccc(/C=N\c2cc(C)c(C)c([N+](=O)[O-])c2)cc1I 408904940 QUEJDMXGJXUQML-GRSHGNNSSA-N 424.238 4.966 30 40 HJEB Cc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(C)n1-c1ccc(N(C)C)cc1 409030751 HRWBVDQVRJUVBG-KALUYTGESA-N 424.364 4.874 30 40 HJEB CCOc1cc(/C=N/Nc2nc3ccccc3n2C)ccc1OCc1ccccc1 7343345 APMLAJJCSBXCLN-PCLIKHOPSA-N 400.482 4.997 30 40 HJEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1C 8571388 BKQOCTSTHWVFAX-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB CCOC(=O)c1cnc2ccc(OCC)cc2c1Sc1nc(C)cc(C)c1C#N 19897623 PXRNJGOMFAMGHT-UHFFFAOYSA-N 407.495 4.845 30 40 HJEB COc1ccc2c(c1)O[C@@H](C)C/C2=N\OC(=O)C(c1ccccc1)c1ccccc1 21006052 IUFWXQKVKBAVMM-KQMYFLNBSA-N 401.462 4.946 30 40 HJEB O=[N+]([O-])c1ccc(-c2csc(N/N=C\c3ccc(Br)cc3)n2)cc1 32921008 UIXQTKIRNQYNPU-NVMNQCDNSA-N 403.261 4.927 30 40 HJEB CC(=O)/N=C1/NC(=O)/C(=C\c2ccc(OCc3c(Cl)cccc3Cl)cc2)S1 59639344 CFGUXAFIWVMQEV-RQZCQDPDSA-N 421.305 4.679 30 40 HJEB FC(F)(F)C(F)(F)C(F)(F)c1cc(C(F)(F)C(F)(F)C(F)(F)F)[nH]n1 95686661 BRSNCGJMPSXZCL-UHFFFAOYSA-N 404.101 4.989 30 40 HJEB in-vitro CCc1ccc(/N=C2/S[C@@H](CC(=O)Nc3cccc(Cl)c3C)C(=O)N2C)cc1 101650724 RCRRMXWYDLAIHV-MLSMKVKPSA-N 415.946 4.801 30 40 HJEB Cc1cc(SCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)n2c(nc3ccccc32)c1C#N 102281316 XDCVMRZSDQLXQB-XLAORIBOSA-N 418.566 4.701 30 40 HJEB CC(=O)[C@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 118936696 YWMWIAVBBQGFEY-XGOBLKFQSA-N 400.559 4.854 30 40 HJEB O=C(OCCCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F 169795685 STRXEMKNFKTMOR-UHFFFAOYSA-N 404.147 4.950 30 40 HJEB COc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(I)c1OC 408691689 LXBMGSFHRCHDPX-RMKNXTFCSA-N 408.235 4.513 30 40 HJEB COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1O 408851657 LSTLWIGVBUEZSB-MSXFZWOLSA-N 410.495 4.615 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cc2ccccc2o1 409330824 MYYOQOMYGWETQE-UHFFFAOYSA-N 420.494 4.617 30 40 HJEB Cc1ccc(/N=C2/NC(=O)[C@H](CC(=O)Nc3ccccc3C(F)(F)F)S2)cc1C 996698 KYASERCCSIUFGP-INIZCTEOSA-N 421.444 4.570 30 40 HJEB Cc1ccccc1CN1C(=O)[C@@H](C)S/C1=N/N=C/c1ccc(Br)cc1 4940565 FDVJVUIVSRXKPI-CHFFKMNDSA-N 416.344 4.612 30 40 HJEB COc1ccccc1C[C@](C#N)(CC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1 5696281 KIKOCKUOXSSERS-RUZDIDTESA-N 410.477 4.604 30 40 HJEB COc1cc(C#N)ccc1OCC(=O)N(C)Cc1ccc(-c2ccc(Cl)cc2)o1 7017173 MRZNEWDAZRRZQM-UHFFFAOYSA-N 410.857 4.518 30 40 HJEB N#CCn1c(CNc2ccc3c(c2)CCC3)nc2scc(-c3ccccc3)c2c1=O 7242601 MPTCNLGSHWXCFU-UHFFFAOYSA-N 412.518 4.749 30 40 HJEB CN1/C(=C\C(=O)CSc2nnc3sc4ccccc4n23)C(C)(C)c2ccccc21 9631250 LIICHYUYQQBSCU-UNOMPAQXSA-N 420.563 4.917 30 40 HJEB C[C@H]1CN(CN2C(=O)/C(=N/c3ccc(Cl)c(Cl)c3)c3ccccc32)C[C@@H](C)O1 12418018 OZUWZPCOZJGTQH-TUPJHZMISA-N 418.324 4.528 30 40 HJEB C=CCOc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Br 409073375 HFEHPDPKBIPATG-LSFURLLWSA-N 400.198 4.874 30 40 HJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](CC(C)C)CC(=O)O4)C2=O)cc1OC 604404976 NBCUCTBPQIYQFM-UWOKGBPVSA-N 408.450 4.759 30 40 HJEB biogenic CN(C)c1ccc(/C=N/NCc2c(Cl)cccc2Cl)cc1Br 9195841 KIQMKLOBYKOACE-AWQFTUOYSA-N 401.135 4.946 30 40 HJEB C=CCOc1cccc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)c1 10314458 KQPCDQVPAYPEPR-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB COc1ccc(-c2c[n+](CC(=O)c3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1 13759528 OVVQXNCFBLLQDD-UHFFFAOYSA-N 402.301 4.587 30 40 HJEB Cc1ccc(Cn2nc(C)c(C(=O)OCc3cn4ccccc4c3C#N)c2Cl)cc1 14728622 CDKYMYLEAXTTMX-UHFFFAOYSA-N 418.884 4.683 30 40 HJEB N#Cc1cc2c(nc1SCC(=O)c1ccc(Cl)c(Cl)c1)C1CCN2CC1 16384422 FXWXBNLLGOJXDS-UHFFFAOYSA-N 404.322 4.932 30 40 HJEB N#CCc1ccc(NC(=O)COC(=O)/C=C/c2ccc(-c3ccccc3)s2)cc1 18019174 FQVJDYCUWXFBCE-ACCUITESSA-N 402.475 4.676 30 40 HJEB COc1ccc(/N=C2/S/C(=C\c3ccc(O)c(OC)c3)C(=O)N2CC(C)C)cc1 97466926 CCLHISZPVKFXND-NFYINOHLSA-N 412.511 4.669 30 40 HJEB CCOc1cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)ccc1OCC#N 409345878 MOAYITCRXAFYSW-WOJGMQOQSA-N 414.483 4.533 30 40 HJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1 870543 XXMHHNDEQCVSFJ-UHFFFAOYSA-N 423.567 4.508 30 40 HJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cccc1C 2450501 RMGFJRRIKUHEDB-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)n1 4312146 QOVCYFHIWDOKRR-FQEVSTJZSA-N 404.853 4.826 30 40 HJEB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 4864843 LHZPOTGPZARUKF-QHCPKHFHSA-N 416.521 4.938 30 40 HJEB Cc1ccc(/N=C/c2ccccc2OC(F)F)cc1S(=O)(=O)N1CCCCCC1 4979494 WBZWPFWLBQXWSA-BUVRLJJBSA-N 422.497 4.912 30 40 HJEB CO/N=C(\c1ccc(C)cc1)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1 5539504 SMCVVHVIHCCMQJ-WCWDXBQESA-N 406.438 4.760 30 40 HJEB COc1cccc(C(=O)COc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)c1 11614594 ZVKDDJIEKIZYOY-UHFFFAOYSA-N 412.367 4.909 30 40 HJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 14091531 GMUOYZMYOZQTGG-UHFFFAOYSA-N 416.909 4.578 30 40 HJEB CN(C)c1ccc([C+](c2ccc(N(C)C)cc2)c2ccc(N3CCOCC3)s2)cc1 16186497 BJBAZEIBUITQRQ-UHFFFAOYSA-N 420.602 4.736 30 40 HJEB CCOc1cc(/C=C/C(=O)c2ccc(C)o2)ccc1OCC(=O)N(C(C)C)C(C)C 22016466 DCMHKAUWMAIQLO-PKNBQFBNSA-N 413.514 4.907 30 40 HJEB O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)c(F)c1 97972636 RXIRMELNHJXNOL-UHFFFAOYSA-N 405.266 4.803 30 40 HJEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](C(C#N)C#N)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 118920560 QKUGQBYOVUWJNH-VLHNWRQNSA-N 422.569 4.976 30 40 HJEB O=C(Nc1cccc(C(F)(F)F)n1)c1cnn(-c2cccc(F)c2)c1C(F)(F)F 1535872048 XDEOOXZTZYFHSM-UHFFFAOYSA-N 418.272 4.696 30 40 HJEB O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)C1=C(N2)c2ccccc2C1=O 4648481 QNBBPZPUEBFGRC-GOSISDBHSA-N 406.279 4.751 30 40 HJEB COc1cc(OC)c([C@H]2CC(=O)N(c3ccc(C)cc3)C3=C2C(=O)CCC3)cc1OC 4944921 HXTPZMGOQFGZRR-GOSISDBHSA-N 421.493 4.548 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccncc1 16138503 NDDJUIGGAQKNRO-UHFFFAOYSA-N 420.325 4.564 30 40 HJEB CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 20503221 PERZMGDPVFJTBK-QHCPKHFHSA-N 423.582 4.891 30 40 HJEB COC(=O)c1ccc(NC(=O)CSc2nc3ccc(C(C)C)cc3cc2C#N)cc1 35288916 QGPQYYATWUYAKT-UHFFFAOYSA-N 419.506 4.747 30 40 HJEB Cc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2ccccc2C)C(=O)N1C 101651032 CPZKHNMZQRAARH-LRWZUSMTSA-N 401.919 4.547 30 40 HJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 102803649 FWVCEDPEQDROHU-NHFXJNLRSA-N 420.465 4.808 30 40 HJEB Cc1cc2c(cc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](C)CC(C)(C)N2C 208215793 MUVRAAFLFZFKMT-LVCXCXRVSA-N 411.462 4.979 30 40 HJEB CCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1 210528117 LWXXFPCMNWBPTK-NMSSZPRHSA-N 410.495 4.798 30 40 HJEB CCOc1ccc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OCC 408927958 YXIGKQCHDJCUAW-UHFFFAOYSA-N 409.526 4.917 30 40 HJEB C/C=C(\C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@@H]2[C@H]1C(=O)C1=C[C@](O)(CC(C)C)NC1=O 1086455183 DNVVVGHIEYBFCF-BNYMHGCKSA-N 413.602 4.947 30 40 HJEB COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@H]1CC=C(C)C[C@@H]1C)[N+](C)(C)CC3)OCO2 4028259 FNJKRRDEBYRSCF-ZKXJTTJSSA-N 412.550 4.605 30 40 HJEB COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1nc(C)c(C)s1 9301886 SCCIEISSAYKEKU-IBGZPJMESA-N 420.490 4.551 30 40 HJEB CCCC[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2C)C1=O 9334846 VUEYFAFZKFQHEA-PPPMLJSVSA-N 424.526 4.928 30 40 HJEB COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccccc4C)ccc3C2=O)c1 12662447 FDRDBFIEVLVOLY-QRVIBDJDSA-N 416.429 4.848 30 40 HJEB biogenic CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1cccc(C(C)=O)c1 13286415 RPEHAGLGYKOYLP-QHQVFXOCSA-N 409.536 4.883 30 40 HJEB CC1=CC(=O)[C@H](C(=O)Nc2ccccc2)[C@H](c2ccccc2)[C@@H]1C(=O)Nc1ccccc1 15080115 VKERHOBJPKFSOS-SDHSZQHLSA-N 424.500 4.809 30 40 HJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/C=C/c1ccccc1 18088490 IAKQGRZGIHBOTE-KYJUWPSWSA-N 404.469 4.578 30 40 HJEB O=[N+]([O-])c1cccc(-c2csc(N/N=C\c3cccc(Br)c3)n2)c1 31854350 PJABZBUFAQDZJY-NVMNQCDNSA-N 403.261 4.927 30 40 HJEB C=CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccccc2Cl)c2cc(C)ccc21 32092977 IMUTXKUCCPKPDE-QHCPKHFHSA-N 418.884 4.645 30 40 HJEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCc1ccccc1 34854901 UZUHWFVLADESHZ-LPYMAVHISA-N 422.397 4.537 30 40 HJEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)S2)c(C)c1 59459420 BUTYDMHSJSUOCX-MOSHPQCFSA-N 418.478 4.894 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(C)cc5C)CC4)[C@H]3C[C@@H]12 61997594 HCWXCRTWHARIDW-HNVWRSRTSA-N 422.613 4.740 30 40 HJEB biogenic Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(Cl)cc3C)N(C)C2=O)cc1C 101651105 PMFAFQVFKUAVQT-JQBIEYAESA-N 415.946 4.855 30 40 HJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OC)c(Cl)c2)C1=O 408995857 FGHXQYFBKQXJQM-ATVHPVEESA-N 415.898 4.892 30 40 HJEB CCOc1cc(/C=C2/SC(=S)N(c3cccc(C)c3)C2=O)ccc1OCC#N 409350732 YPKQWNRTRPTQFG-CPNJWEJPSA-N 410.520 4.702 30 40 HJEB COC(=O)c1ccc(Cn2cc(/C=N\c3cccc([N+](=O)[O-])c3)c3ccccc32)o1 409391770 JRUKWJZXZSFPIC-FMCGGJTJSA-N 403.394 4.728 30 40 HJEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/N1C(=O)c2cccc3cccc(c23)C1=O 3174168 ZJHYOALQANYHCI-DHRITJCHSA-N 414.852 4.617 30 40 HJEB CCNc1ccc(Br)cc(C(=O)/C=C/c2ccccc2OCC)c1=O 4667422 JXNNGIFWTNYEJR-FMIVXFBMSA-N 402.288 4.536 30 40 HJEB O=C(O/N=C1/C(=O)N(c2ccccc2)c2ccccc21)c1cccc(C(F)(F)F)c1 5483757 KDQVCWRDSBFQEF-LGUFXXKBSA-N 410.351 4.945 30 40 HJEB N#Cc1c(COC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cn2ccccc12 14897409 AAKUWICQMISYBJ-XFKLWTPLSA-N 413.315 4.588 30 40 HJEB O=C1/C(=C/c2cccc(Cl)c2)Oc2c1ccc1c2CN(Cc2ccccn2)CO1 20646585 IQANSILAWKFBTF-NHDPSOOVSA-N 404.853 4.703 30 40 HJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NC1CCCCC1 21721943 HSVOCFQVRVQIDJ-VWLOTQADSA-N 419.525 4.709 30 40 HJEB CC(C)n1c(/C=C/C(=O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 22060753 FSIBOMHNSMFWBF-TZZQJPOUSA-N 409.457 4.836 30 40 HJEB in-vitro FC(F)(F)c1ccc(N/N=C\c2cc(Br)c(Br)o2)nc1 408952236 LPKAJNLPRGHHQC-DVZOWYKESA-N 412.991 4.664 30 40 HJEB C=CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC 409073485 ZHRSNQLQFOYAQW-UHFFFAOYSA-N 419.521 4.690 30 40 HJEB CC1(C)SC(=S)N(/N=C/c2ccco2)[C@@H]1N(O)C(=O)Nc1cccc(Cl)c1 1055057 QOSDBWLXTASOCW-LEBHLANCSA-N 424.935 4.629 30 40 HJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(Cl)c(F)c1 4189510 YGAOMEQHQZNRFF-WLJAHRKQSA-N 414.864 4.710 30 40 HJEB c1ccc(-c2c(-c3ccccc3)[n+](C[C@@H]3CO3)c(-c3ccccc3)n2C[C@@H]2CO2)cc1 4950576 OIMKLXXZGBJJEF-DNQXCXABSA-N 409.509 4.574 30 40 HJEB C=CCn1c(SCC(=O)c2ccc3c(c2)CCC3)nnc1-c1ccccc1OC 8394679 BUMSWKXBPCMNTH-UHFFFAOYSA-N 405.523 4.603 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1cccc(F)c1 9484421 YNKXCPJFUWSMOG-IBGZPJMESA-N 403.457 4.505 30 40 HJEB CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(C)c(Cl)c1 12631362 XPVGZODXVBIDSB-DVCONVQISA-N 401.919 4.629 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCc4c[nH]c5ccc(OC)cc45)[C@H]3C[C@@H]12 12661450 MMBRMLRSVQKWSL-UOIREZJNSA-N 422.569 4.623 30 40 HJEB biogenic CC1=C(C(=O)OCC(C)C)[C@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 17888698 AIDRRIXPFHDLJX-RDPSFJRHSA-N 416.521 4.642 30 40 HJEB O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cc(F)cc(F)c1)n1ncnc1N2 18222416 YSYVWXUWTCHSJG-MPBGBICISA-N 412.827 4.625 30 40 HJEB Cc1ccc2cc(C#N)c(N3CCCN(C(=O)Nc4ccccc4F)CC3)nc2c1C 35291400 NGSQEOWSZHIRRP-UHFFFAOYSA-N 417.488 4.607 30 40 HJEB CC(C)Cc1nnc(/N=C2/S/C(=C\c3cccc4cccnc34)C(=O)N2C)s1 256055419 GKYVYLWIOMOEGG-PTYPLSEFSA-N 409.540 4.519 30 40 HJEB CCCCCCCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12 2388520 YRZUNPZCQLOTCU-UHFFFAOYSA-N 405.502 4.508 30 40 HJEB COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccccc4F)ccc3C2=O)c1OC 2413186 SSTVIRULYOMQON-MTJSOVHGSA-N 420.392 4.678 30 40 HJEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2cc(-c3nc4ncccc4o3)ccc2C)c1O 4046728 LDVFUPCCYNKSAT-WYMPLXKRSA-N 418.409 4.961 30 40 HJEB Cc1ccc(-c2nc3n(n2)[C@@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N3)cc1 4279860 QVQVZUQXDQCDMG-NRFANRHFSA-N 400.482 4.617 30 40 HJEB C=CCOc1ccc(C(=O)OCc2cc3ccc(OC)cc3nc2Cl)cc1OC 14702936 RBTKDWHOHLVGSH-UHFFFAOYSA-N 413.857 4.827 30 40 HJEB C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)SC1=S 15226987 JNDLTHWZDQVKAW-OQLLNIDSSA-N 405.884 4.685 30 40 HJEB COc1ccc(/C=N/Nc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1OC 16804934 JEMFWUXFXVLFBS-WYMPLXKRSA-N 402.376 4.626 30 40 HJEB COc1cccc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccccc32)c1 32984149 GQOUMGLTLPADRQ-UHFFFAOYSA-N 405.475 4.653 30 40 HJEB Cc1ccc(S(=O)(=O)Oc2ccccc2C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)cc1 33376544 UQWYBVGMKPXLOH-GDNBJRDFSA-N 423.446 4.567 30 40 HJEB Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 40088404 KLQJWSWELQQHQS-UHFFFAOYSA-N 408.801 4.868 30 40 HJEB COc1ccc(-n2c(C)cc(/C=C3\SC(=N)[C@H](c4nccs4)C3=O)c2C)cc1 136734154 XYWOTTLUSAINLB-BBBSXOBRSA-N 409.536 4.977 30 40 HJEB C=C(C)C(=O)OCCN1c2ccccc2C(C)(C)[C@]12C=Cc1cccc(OC)c1O2 2116517 RUXXUCQFFXYQLX-RUZDIDTESA-N 405.494 4.714 30 40 HJEB biogenic CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 2190449 QHWBLCIELJNWTB-IBGZPJMESA-N 405.585 4.648 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4)nc3c1[C@H]2c1ccccc1 2418044 KSPXDCQJXKRKJV-FQEVSTJZSA-N 422.488 4.959 30 40 HJEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@H](C)CC2=O)N1 4944134 YGERFESBVITEGC-WHEQGISXSA-N 421.928 4.896 30 40 HJEB N#Cc1ccccc1Sc1ccccc1C(=O)NCc1ccccc1Cn1cccn1 26647125 JNWWJZBJBHHKRL-UHFFFAOYSA-N 424.529 4.884 30 40 HJEB Cc1cc(C)c2cc(C#N)c(N3CCCN(C(=O)Nc4ccccc4C)CC3)nc2c1 35291506 NPBKZOJCOPACIB-UHFFFAOYSA-N 413.525 4.776 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 104105557 QRAXTPHCONDCSB-JBCNATCCSA-N 414.417 4.530 30 40 HJEB Cc1ccc(Cn2cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c3ccccc32)cc1 107902980 GEYKRQBKMMVXTK-QFGXKTQKSA-N 423.516 4.529 30 40 HJEB C=CCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1OCC 408532832 PIAGGZISZXBFFJ-UHFFFAOYSA-N 423.250 4.507 30 40 HJEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCCCCCCCCCCC 408708728 LQBFUNRCDCDNNW-UHFFFAOYSA-N 415.578 4.578 30 40 HJEB COc1cc(N2CCCC2)ccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409403280 HQQBGWJGEVKHJB-UHFFFAOYSA-N 424.504 4.555 30 40 HJEB CC(C)c1nccn1Cc1cccc(NC(=O)c2cnc(C(F)(F)F)c(C#N)c2)c1 549821565 ASDZAIQDIWUBLU-UHFFFAOYSA-N 413.403 4.593 30 40 HJEB Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 649895 RVWUYWYTAUFLIC-GFCCVEGCSA-N 424.492 4.933 30 40 HJEB COc1ccc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)c1 869118 PUESNZZHZMBZHP-NRFANRHFSA-N 415.489 4.641 30 40 HJEB N#Cc1c(SCC(=O)Nc2cccc(F)c2)nc2c(c1-c1cccnc1)CCCC2 1026151 BCGUDTUUTVLRLC-UHFFFAOYSA-N 418.497 4.764 30 40 HJEB Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2)c1Sc1ccccc1 1385364 LCNPYUIMQOMULU-FSJBWODESA-N 405.401 4.781 30 40 HJEB CCN(C(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12)C1CCCCC1 12563876 LWCOFUOAUBROSL-UHFFFAOYSA-N 406.555 4.941 30 40 HJEB CC(C)(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O 13654214 FIJYGDPQNRGVSV-LSCVHKIXSA-N 414.841 4.774 30 40 HJEB Cc1ccc2cc(CN3CCCN(Cc4ccc(C#N)cc4)CC3)c(Cl)nc2c1 22935047 JZNDKXVXKABRCW-UHFFFAOYSA-N 404.945 4.776 30 40 HJEB Cc1ccc(C(=O)C2=CN(c3cccc(F)c3)c3cc(F)ccc3S2(=O)=O)cc1 32984356 DAYHHRZARXLGJH-UHFFFAOYSA-N 411.429 4.923 30 40 HJEB O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 35646557 RJOGPVNNZOVCJI-WQRHYEAKSA-N 409.398 4.886 30 40 HJEB N#Cc1ccc(Cc2cnc(NC(=O)COc3ccccc3)s2)c(C(F)(F)F)c1 40110794 DNVDZQGHKAPHRQ-UHFFFAOYSA-N 417.412 4.642 30 40 HJEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(Br)cc2)C1=O 59516267 DTSJTTALFLBJMH-LDADJPATSA-N 412.283 4.635 30 40 HJEB Cc1ccc(C(=O)Nc2ncccc2OCCCC#N)cc1NC(=O)c1ccccc1 69538856 ZONVLCZGVCQAIB-UHFFFAOYSA-N 414.465 4.577 30 40 HJEB O=C(/C=C1/SC(=S)N(c2ccc3ncsc3c2)C1=O)c1c[nH]c2ccccc12 77024409 HZNZKRZQNNFQMY-QGMBQPNBSA-N 421.528 4.909 30 40 HJEB COc1ccc(C2=C(Nc3cccc([N+](=O)[O-])c3)c3ccccc3C2=O)cc1OC 100937731 UKELQCXXUCDGII-UHFFFAOYSA-N 402.406 4.789 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 102864886 ODJNIQCISAOIGK-JBCNATCCSA-N 418.880 4.665 30 40 HJEB COC(=O)c1cccc(Cn2cc(/C=N/c3cccc(C(=O)O)c3)c3ccccc32)c1 408541548 DBYVEAOZOHOHFG-VULFUBBASA-N 412.445 4.925 30 40 HJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cccs3)c2C#N)C1 408627097 KAHPWZBKJOCZPU-LLVKDONJSA-N 403.598 4.959 30 40 HJEB Cc1cc2c(cc1/C=C1/SC(=Nc3cccc(Cl)c3Cl)NC1=O)OCO2 408960325 DXCAIQBYLDTXFG-VIZOYTHASA-N 407.278 4.922 30 40 HJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)cc(C)cc1C 409310847 CEADKXJWBRDCAJ-UHFFFAOYSA-N 412.331 4.919 30 40 HJEB COC(=O)c1ccc(/N=C/c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)cc1 409369770 GGDBQFDKUOOIKP-CVKSISIWSA-N 416.477 4.858 30 40 HJEB CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)C[C@@H]1c1ccccc1 1080020 NXJYWPJCNNHJSB-QUCCMNQESA-N 403.400 4.937 30 40 HJEB COc1cc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)ccc1O 4410002 BQFWKGVAXVOZST-DJKKODMXSA-N 404.289 4.733 30 40 HJEB COc1ccc(-c2ccc(C#N)c(SCC(=O)c3ccc(F)cc3)n2)cc1OC 4451104 GEDQOHAEYOOIAQ-UHFFFAOYSA-N 408.454 4.752 30 40 HJEB O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1 6888629 DZPLKQRNRYPGLT-DHZHZOJOSA-N 410.322 4.674 30 40 HJEB O=C(CO/N=C/c1ccccc1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 6974674 GTHDEHPDUPKUNT-MFKUBSTISA-N 418.518 4.847 30 40 HJEB N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCc1cccnc1 9419061 GBVGOIGKLAJKCJ-UHFFFAOYSA-N 405.426 4.952 30 40 HJEB C[C@H](NC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1)c1cccs1 9835320 MHVFDZKILUODQT-HNNXBMFYSA-N 421.547 4.842 30 40 HJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccccc1F 12391072 POBDPQMIULGHBM-UHFFFAOYSA-N 412.486 4.515 30 40 HJEB N#CCCn1cc(C(=O)COC(=O)/C=C/c2cccc3cccnc23)c2ccccc21 14855203 XUNYLOSEDMMXBE-VAWYXSNFSA-N 409.445 4.542 30 40 HJEB CC(C)(C)C1=CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C=C(C(C)(C)C)C1=O 18043129 CWZZBEWTIRHVCF-UHFFFAOYSA-N 400.435 4.799 30 40 HJEB COC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(C(=O)O)c(Cl)c3)c2C)cc1 59250220 ZNRHWYXENCAPAA-WYMPLXKRSA-N 410.857 4.983 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2F)cc1 102864270 KDGCNAUPFDFQEG-WOOAAIBNSA-N 422.481 4.834 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(F)cc2)cc1 102929080 PDXKKTUOAPRPFK-AYWGPLOBSA-N 415.464 4.799 30 40 HJEB CCN1C(=O)/C(=C\c2c[nH]c3ccccc23)S/C1=N\c1ccc(C(=O)OC)cc1 408914154 VTINUTVHDQBCLB-RVFNTIOESA-N 405.479 4.578 30 40 HJEB COC(=O)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 408919510 AEJWFBBRJMLPDG-MXAYSNPKSA-N 422.506 4.687 30 40 HJEB COCCCN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\c1ccccc1 408932511 CUQBPGANCKINBS-GTFONSFASA-N 402.903 4.686 30 40 HJEB C[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2cccc3ccccc23)C1=O 2346065 YETATIJURIOYPG-IMNWSJMHSA-N 418.478 4.602 30 40 HJEB C=CCn1c(SCC(=O)OCCCCC)nc2sc3c(c2c1=O)CC[C@H](C)C3 4811659 BBKUJYSMWXKBEP-AWEZNQCLSA-N 420.600 4.594 30 40 HJEB Cc1cc(C)nc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(C)o2)n1 4979956 WGHRZEHURSZLOA-OAQYLSRUSA-N 417.513 4.690 30 40 HJEB C=CCN(C(=O)CCc1c(C)nn(-c2ccccc2)c1C)c1nc2c(s1)CCCC2 8072957 VILPBXXHZSRNIB-UHFFFAOYSA-N 420.582 4.976 30 40 HJEB Cc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1C 17888524 WQMUNXGSFZVVJJ-DVCONVQISA-N 401.919 4.547 30 40 HJEB C=CCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1 23635005 MGHRTRXBDXAGQG-ZDUSSCGKSA-N 423.929 4.874 30 40 HJEB CSc1ccc(NC(=O)NCCNc2nc3c(C)c(C)ccc3cc2C#N)cc1 35291945 AMJXLCMGICFGJX-UHFFFAOYSA-N 405.527 4.679 30 40 HJEB CCOc1ccc(NC(=S)NCCNc2nc3c(C)c(C)ccc3cc2C#N)cc1 35310893 BUISWDZXVDATOG-UHFFFAOYSA-N 419.554 4.521 30 40 HJEB Cc1cc(C(F)(F)F)c(C#N)c(S[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)n1 36774893 SLENWQZMTLQPOQ-SCLBCKFNSA-N 419.472 4.955 30 40 HJEB CCOc1cc(/C=N/NC(N)=S)cc(Cl)c1OCc1cccc2ccccc12 58823387 KQTLVXSFXREPCN-WYMPLXKRSA-N 413.930 4.638 30 40 HJEB C#CCN(Cc1ccco1)C(=O)N[C@H]1CCCc2nc(-c3ccc(F)cc3)sc21 72274347 CPNQBRPAAPQIEC-IBGZPJMESA-N 409.486 4.765 30 40 HJEB CC(C)(C)c1csc(CCNC(=O)Nc2ccc(Oc3ccnc(C#N)c3)cc2)n1 568334278 XAZCGQSBGRKBJS-UHFFFAOYSA-N 421.526 4.864 30 40 HJEB COc1ccc(CN2C(=O)/C(=N/c3ccccc3[N+](=O)[O-])c3ccc(Cl)cc32)cc1 2362797575 JTUAIWCABZYEAZ-DARPEHSRSA-N 421.840 4.924 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccccc1Cl 2442347 GLGUARITMGHEGD-UHFFFAOYSA-N 414.918 4.524 30 40 HJEB C(=N/Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1)\c1ccc2ccccc2c1 5092016 CXXZKFBJSXLZTI-KOEQRZSOSA-N 409.497 4.815 30 40 HJEB CO/N=C1\C[C@H](c2ccccc2)Cc2nnc(-c3ccc(Br)cc3)cc21 5209413 PQCCKPMEMGFPED-VRCPTZKISA-N 408.299 4.987 30 40 HJEB Cn1cnnc1Sc1ccc(/C=C/C(=O)c2cccc3ccccc23)cc1[N+](=O)[O-] 9612434 QXTCHPTYQLRAGA-PKNBQFBNSA-N 416.462 4.924 30 40 HJEB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N(C)CCC#N 14359628 QYLLQHPPEJSTFD-UHFFFAOYSA-N 424.957 4.965 30 40 HJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)cc1 102570015 KZYCYHJPVYWSDK-NHFXJNLRSA-N 407.853 4.863 30 40 HJEB CCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 102859909 GPKOCADLLARVFW-SADKCHQCSA-N 422.481 4.905 30 40 HJEB Sc1nncn1/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 408827089 UOVFFFRNXKMFBM-GZIVZEMBSA-N 402.310 4.759 30 40 HJEB Oc1ccc(/C=N/c2cccc(Br)c2)cc1I 408961135 AKJPONLCFYVHOD-LZYBPNLTSA-N 402.029 4.510 30 40 HJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccnc2)cc1C(C)C 409282971 IBSTVLKBUDYXNQ-UHFFFAOYSA-N 412.493 4.781 30 40 HJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c[nH]c2ccccc12 409310128 QUAFLBAMQPAZQK-UHFFFAOYSA-N 423.314 4.865 30 40 HJEB N#CCn1c(C(=O)NC2(c3cccc(Br)c3)CCC2)cc2ccccc21 609167243 ZDDNQBFLWOEKAR-UHFFFAOYSA-N 408.299 4.737 30 40 HJEB CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(=O)NCc2ccccc2)n1 8843593 ALLWIZPTFXNJCQ-UHFFFAOYSA-N 407.461 4.678 30 40 HJEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1 9110199 TWYLRCYHTQUNPW-JOCHJYFZSA-N 417.436 4.926 30 40 HJEB COc1cc(OC)c(OC)cc1/C=N/Nc1ncnc2scc(-c3ccccc3)c12 9345380 NYCWZGVTVPMDDT-OPEKNORGSA-N 420.494 4.830 30 40 HJEB C=CCn1c(CSc2ccccc2)nn(CC(=O)Nc2cccc(C)c2)c1=S 16768739 YFUKEMWEEIXXPT-UHFFFAOYSA-N 410.568 4.840 30 40 HJEB CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 59433450 CLYUPQQTYBSGMO-PGAZUGQPSA-N 404.469 4.519 30 40 HJEB C=CCOc1ccc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc1Br 137155703 OXXNLEPLGIKPIM-JMSNFKITSA-N 421.341 4.888 30 40 HJEB CCc1ccc2c(c1)/C(=N/Nc1cc(Cl)cc(Cl)c1)C(=O)N2C1CSC1 223724381 JUGAWKXPNQFSQK-NKFKGCMQSA-N 406.338 4.834 30 40 HJEB C=CCOc1ccc(N(CC)S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1 224630491 MTTMZJHCELJTLC-UHFFFAOYSA-N 416.326 4.782 30 40 HJEB CCN1C(=O)/C(=C/c2cn(Cc3ccc(C#N)cc3)c3ccccc23)SC1=S 409126218 AZDCCMARJZPIBZ-JAIQZWGSSA-N 403.532 4.782 30 40 HJEB COc1ccc(Br)cc1/C=N/c1ccc(N2CCOCC2)c(Cl)c1 5738718 YQQPPCGAZDUWLR-CIAFOILYSA-N 409.711 4.698 30 40 HJEB COc1cccc(/C=C2\COc3ccc(Br)cc3C2=O)c1OC(F)F 12819100 POKOVGWCAMNYBZ-YRNVUSSQSA-N 411.198 4.718 30 40 HJEB Cc1ccsc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc2C1=O 13654145 ZPNQFNHZNFDBTK-WQRHYEAKSA-N 416.451 4.580 30 40 HJEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1 13842918 YSSSFNOYBIPMFL-UHFFFAOYSA-N 422.554 4.897 30 40 HJEB C[C@H]1CCCN(CN2C(=O)/C(=N\c3ccccc3)c3cc(Br)ccc32)C1 13943988 DGMDWOUSFYYGAU-DCBSDEPNSA-N 412.331 4.606 30 40 HJEB COc1cc(C#N)ccc1OCc1ccc(COc2ccc(C#N)cc2OC)cc1 14360976 LTLBNKXDAUEOLW-UHFFFAOYSA-N 400.434 4.605 30 40 HJEB O=[N+]([O-])c1ccccc1/C=C\C=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1 19861285 JIKXIYMGLIPJKC-VBVATKIGSA-N 424.504 4.981 30 40 HJEB N#Cc1c(COC(=O)C23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)cn2ccccc12 103159838 AAKUWICQMISYBJ-LDSOLPTJSA-N 413.315 4.588 30 40 HJEB Cc1ccc[n+](CC(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1 118930395 FPZUNWNXFYKEAJ-SVGKEPBBSA-N 408.606 4.792 30 40 HJEB CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)ccc1OC 408866300 HENYHOOXKJVONO-ZDLGFXPLSA-N 418.902 4.648 30 40 HJEB CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1cnc2ccccc21 939695 VSJVDSCFHFHQQW-UHFFFAOYSA-N 423.476 4.502 30 40 HJEB C=CCSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4 1831776 JUWRIJACNUATCI-UHFFFAOYSA-N 422.579 4.505 30 40 HJEB CCOC(=O)[C@H](C#N)[C@@H](c1ccc(N(C)C)cc1)n1c(=S)sc2ccccc21 5393410 DKROIYGFNXJCGY-VQIMIIECSA-N 411.552 4.791 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1[C@@H]2c1ccc(F)cc1 5839696 VHEGSYREVUGGDC-LJQANCHMSA-N 403.457 4.918 30 40 HJEB COc1cc([C@H]2NN=C(c3ccccc3)S2)ccc1OCc1ccccc1C#N 6127097 GVDSFQRUOCYQBL-QHCPKHFHSA-N 401.491 4.843 30 40 HJEB C=CCn1nnnc1NCc1c(OCc2ccc(Cl)cc2)ccc2ccccc12 6856374 MDVHBULLPFHXMS-UHFFFAOYSA-N 405.889 4.857 30 40 HJEB C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc21 8958731 TZNXUXYEGWONKU-UHFFFAOYSA-N 408.542 4.779 30 40 HJEB C=CCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1C1CC1 24827959 NLSAYEYYDWEWJN-UHFFFAOYSA-N 418.566 4.682 30 40 HJEB Cc1ccc(-c2cc3c4nnc(SCc5cccc(C#N)c5)n4ccn3n2)cc1C 67260631 GVUNITSMZZIMHY-UHFFFAOYSA-N 410.506 4.825 30 40 HJEB C=CCc1cc(/C=N\c2ccc(C)cc2Br)cc(OC)c1OCC(=O)O 408851776 GBFXMOWYTLDKIE-JJFYIABZSA-N 418.287 4.709 30 40 HJEB COc1cccc(/C=N/c2ccc(NC(C)=O)cc2)c1OCc1ccc(C(=O)O)cc1 409187252 OAWKEUZPRNXOFY-AFUMVMLFSA-N 418.449 4.681 30 40 HJEB COc1ccc(CN2C(=O)C(=Nc3ccc(Cl)cc3[N+](=O)[O-])c3ccccc32)cc1 2362797637 YGFUFZXJYXTKOZ-UHFFFAOYSA-N 421.840 4.924 30 40 HJEB COc1ccc(-n2c(-c3ccccc3)c(C#N)c(O)c(Cc3ccccc3)c2=O)cc1 5432984 DOHKEAUUQUIJGE-UHFFFAOYSA-N 408.457 4.681 30 40 HJEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2)C3=O)cc1OC 5908603 RQEBZVNYVLAPOB-UUYOSTAYSA-N 402.402 4.539 30 40 HJEB biogenic CCCCCCCCNC(=O)C[C@@H]1S/C(=N\N=C(/C)c2ccc(F)cc2)N=C1O 8385025 OEIJBLCRLPVVPI-BIKZULFDSA-N 420.554 4.844 30 40 HJEB CCOc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3nc(C)nn32)cc1 8559225 MGZOPKKARNUDBS-NTKDMRAZSA-N 414.509 4.709 30 40 HJEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O 9158749 SMDMVDIOCRPCLH-MTJSOVHGSA-N 420.392 4.678 30 40 HJEB CC(C)C1=C[C@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)C=CC(=O)[C@@H]13 100745440 JEPJECUEGPLKEW-WCKDMDHDSA-N 410.554 4.836 30 40 HJEB C#CCOc1c(Br)cc(/C=C2\Sc3ccccc3C2=O)cc1OC 408820359 XDUJFLYOOASCFU-BOPFTXTBSA-N 401.281 4.799 30 40 HJEB Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccccc2Cl)cc1 408912836 SFWBEHFANNTGMB-RPPGKUMJSA-N 405.889 4.800 30 40 HJEB Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]c2ccccc12 1247746 XPDHPIQEOSLORD-JFLMPSFJSA-N 408.461 4.647 30 40 HJEB N#C/C(=N\OC(=O)c1cc2cc(Br)ccc2nc1Cl)c1ccccc1 2557740 YQQRXDDRLCNCQO-XQNSMLJCSA-N 414.646 4.735 30 40 HJEB CCCCOc1ccc(/C=C2\C(=O)N(CCC#N)N=C2c2ccccc2)cc1OCC 2799295 XIQGQMZTLMWOLU-FXBPSFAMSA-N 417.509 4.808 30 40 HJEB Cc1cc(C)cc(N(CCC#N)C(=O)CSC2=Nc3ccccc3[C@@H]3CC=NN23)c1 6086874 PJGNSEJCLPAHHT-NRFANRHFSA-N 417.538 4.717 30 40 HJEB C[C@H](Sc1ncnc2ccccc12)C(=O)Nc1sc2c(c1C#N)CCCCC2 8313086 ZOFLODISLSFTGG-ZDUSSCGKSA-N 408.552 4.951 30 40 HJEB N#Cc1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2c(Cl)cccc2Cl)c1=O 9440697 WFIOPVBQUCXTGC-UHFFFAOYSA-N 419.651 4.606 30 40 HJEB O=C(Oc1ccccc1/C=N/Nc1nc2ccccc2s1)c1ccc([N+](=O)[O-])cc1 59194503 AYZKVSPRJQEECX-LPYMAVHISA-N 418.434 4.870 30 40 HJEB CSc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc1 101369956 UWCSWKJOAQLEGB-UHFFFAOYSA-N 415.518 4.613 30 40 HJEB O=C(/C=C/c1ccc2c(c1)OCO2)C(C(=O)c1ccccc1)=C1SCCCS1 1083801 OVBWQPKUNPZTQF-VQHVLOKHSA-N 410.516 4.962 30 40 HJEB N#CCCN(C(=O)COc1ccc(F)cc1Cl)c1cccc(C(F)(F)F)c1 3359552 MVGQJTOOTNYUTE-UHFFFAOYSA-N 400.759 4.824 30 40 HJEB Cc1ccc2c(CC(=O)OCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)coc2c1 3448972 SGXIGFRZEPELKD-CQSZACIVSA-N 422.506 4.524 30 40 HJEB Fc1ccc(-c2nnc(S)n2/N=C/c2ccc(OCc3ccccc3)cc2)cc1 7712389 VTNOVMZZRMSAGJ-ZVHZXABRSA-N 404.470 4.834 30 40 HJEB N#Cc1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2cc(Cl)cc(Cl)c2)c1=O 9440475 BBGBGVNAGZOTIV-UHFFFAOYSA-N 419.651 4.606 30 40 HJEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(Cl)c3)c2C)C(C(=O)OC)=C1C 14010596 GERJGFYVQXNXFF-NDENLUEZSA-N 410.901 4.606 30 40 HJEB Cc1ccccc1/N=C1/N=C(S)N(CC(=O)c2ccccc2)[C@@]12CCOC(C)(C)C2 17194680 AFBNTDPCVULNTA-XMMPIXPASA-N 421.566 4.837 30 40 HJEB N#Cc1c(N)nc(SCC(=O)c2ccc(F)cc2)c(C#N)c1-c1ccc(Cl)cc1 18137126 BXXHKXQDBGETDF-UHFFFAOYSA-N 422.872 4.842 30 40 HJEB COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)c1OC 18197511 AKMOTPIZMAKFRR-OAQYLSRUSA-N 407.466 4.633 30 40 HJEB COc1ccc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1Br 18265329 FZYYVKRNKOAHBC-YVLHZVERSA-N 417.328 4.966 30 40 HJEB CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccccc1Sc1ccccc1C#N 24854835 UZQOVWOABNGOHL-UHFFFAOYSA-N 419.481 4.559 30 40 HJEB COc1ccc(C(=O)Oc2ccccc2/C=N/Nc2nc3ccccc3s2)cc1 59194462 DFPXADUZXPXUHF-OEAKJJBVSA-N 403.463 4.970 30 40 HJEB CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12 59433455 CLYUPQQTYBSGMO-ZOVQAKDCSA-N 404.469 4.519 30 40 HJEB O=C(O)/C(=C\C(=O)c1ccc(Br)cc1)Nc1cccc(C(F)(F)F)c1 100440735 MXGKDILBNBMNPA-NTEUORMPSA-N 414.177 4.731 30 40 HJEB Cc1cccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(Cl)cc3C)C(=O)N2C)c1 101650887 KHHAPMMSRQJCBR-XGIGFIBQSA-N 401.919 4.547 30 40 HJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2cccc3ccccc23)cc1 409407463 UEHLTPOYJYQMPQ-OTLGMJNYSA-N 422.484 4.560 30 40 HJEB CCOc1cccc(/C=N\n2c(-c3ccccc3Cl)nc3ccccc3c2=O)c1O 1572406 DMEZDUZTJMMDKT-QFEZKATASA-N 419.868 4.703 30 40 HJEB C=CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC 8400423 KJBZGHBZCSVSBU-BLOQEJBCSA-N 424.522 4.510 30 40 HJEB CCOc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(Cl)c(Cl)c2Cl)cc1 8693878 XGNCGWYRXNMWGW-KEBDBYFISA-N 421.733 4.748 30 40 HJEB COc1ccc(C)c2sc(N(Cc3ccncc3)C(=O)c3ccc(C#N)cc3)nc12 9317689 HLFHPOYTWKLECQ-UHFFFAOYSA-N 414.490 4.727 30 40 HJEB CCOC(=O)c1c(CSc2nc(C)cc(C)c2C#N)oc2ccc(OC(C)=O)cc12 12410659 MAEBDSNJDPNJRA-UHFFFAOYSA-N 424.478 4.711 30 40 HJEB COc1ccc(CN(CC(=O)Nc2ccccc2C#N)[C@@H](C)Cc2cccs2)cc1 12567510 ANMYTVCJOKFIEK-SFHVURJKSA-N 419.550 4.700 30 40 HJEB Cc1ccc2c(Nc3ccc(F)c(C#N)c3)c(C(=O)N3CCC(C)CC3)cnc2n1 49005497 RKZGCWHFLCBZGM-UHFFFAOYSA-N 403.461 4.565 30 40 HJEB CCCC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2C)C1=O 51366976 VUEYFAFZKFQHEA-MJHJUBQXSA-N 424.526 4.928 30 40 HJEB Cc1ccccc1NC(=O)C[C@H]1S/C(=N/c2cccc(Cl)c2Cl)N(C)C1=O 101650340 YFQHYWZDCMEMCS-DPFXTCQJSA-N 422.337 4.892 30 40 HJEB Cc1cc(/C=N/c2cc([N+](=O)[O-])ccc2O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 408956840 ZTSCCPDOOMTNTK-LSHDLFTRSA-N 413.817 4.810 30 40 HJEB CCN(CC)c1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)c1 409087642 JGDAXZAYIIRSLZ-FSJBWODESA-N 410.396 4.914 30 40 HJEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(N2CCCC2)cc1 409276879 XNDSCNIMUKIWDK-UHFFFAOYSA-N 400.526 4.927 30 40 HJEB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 4167393 WXETVRLBEOPEQO-QHCPKHFHSA-N 416.521 4.943 30 40 HJEB Cc1cccc(/N=C2\NC(=O)/C(=C/c3cccn3-c3cccc(C(=O)O)c3)S2)c1C 5533159 JDMYZYNIOWMSGW-MOSHPQCFSA-N 417.490 4.684 30 40 HJEB Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)c1ccc(N2CCOCC2)cc1 5689875 ZKJJTZLNDGOYKJ-VAWYXSNFSA-N 407.901 4.567 30 40 HJEB CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Br)cc1 6351457 WTELJGNQAHYKHC-YBFXNURJSA-N 403.305 4.651 30 40 HJEB CC(=O)c1cc(C#N)c(SCC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nc1C 24048864 JGFZJSBLFCBTFO-SNVBAGLBSA-N 422.337 4.741 30 40 HJEB CC(C)c1ccccc1/N=C1\SCCCN1C(=O)CCNC(=O)c1ccsc1 24093537 CGKWWENDTYUBSZ-LNVKXUELSA-N 415.584 4.645 30 40 HJEB Cc1ccc(S(=O)(=O)N2CC[C@H](C(C#N)(c3ccccc3)c3ccccc3)C2)cc1 35653238 XPQZNOFTICUMIN-QHCPKHFHSA-N 416.546 4.516 30 40 HJEB in-vitro Cc1ccc(-c2cc3c(SCC(=O)Nc4cccc(C#N)c4)nccn3n2)cc1C 67289984 HTHYSLRAIKJMAF-UHFFFAOYSA-N 413.506 4.616 30 40 HJEB C=CCOC(=O)c1cc(Br)c(OCc2ccccc2F)c(OCC)c1 225613646 LBUJUMLYFCOOHF-UHFFFAOYSA-N 409.251 4.909 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(N2CCCCCC2)o1 409405187 NCLGDTRXDNXNEU-UHFFFAOYSA-N 412.493 4.919 30 40 HJEB O=c1c(-c2ccccc2)cn(-c2ccccc2)nc1N/C=N\c1ccccc1[N+](=O)[O-] 5589963 QKIRKEKLFUTWMP-UHFFFAOYSA-N 411.421 4.580 30 40 HJEB CC(C)COc1ccc(/C=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 6409377 HHWAJEIOHLQOCA-BUVRLJJBSA-N 409.511 4.668 30 40 HJEB COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)C(C)(C)C)ccc3C1=O)cn2C 8993288 HMFOGGROYABFTP-UFFVCSGVSA-N 405.450 4.755 30 40 HJEB C[C@H]1CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=N[C@H]2c1cc(F)cc(F)c1 9358995 DTFOMFTZVYEQSW-GIPWTMENSA-N 424.476 4.940 30 40 HJEB Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N/Nc1ccc(Cl)nn1 9714532 WIHKOMKVXSITDQ-GZIVZEMBSA-N 415.206 4.742 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNC4CCN(Cc5ccccc5)CC4)[C@H]3C[C@@H]12 12884607 GDJDLJZOZZIHSK-SRFJDDQZSA-N 422.613 4.555 30 40 HJEB biogenic Cc1cc(Cl)c([N+](=O)[O-])cc1/N=C/c1c(C)c(C#N)c2nc3ccccc3n2c1O 16267890 FXCGZGPQKJRMAF-YSURURNPSA-N 419.828 4.994 30 40 HJEB CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 16807409 NMTAUSHAMAUDCS-GUYCJALGSA-N 409.555 4.861 30 40 HJEB COc1ccc(N2C(=O)C(=O)/C(=C(O)/C=C/c3ccccc3)[C@H]2c2ccccc2)cc1 103623509 CBUJTHIQHAEXNJ-HXVUMZGKSA-N 411.457 4.878 30 40 HJEB C=CCN(c1ccc(C(=O)Nc2ccc(C)cc2C)cc1)S(=O)(=O)c1ccccc1 224369444 URKHGVKZEYRUNE-UHFFFAOYSA-N 420.534 4.937 30 40 HJEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccccn4)c3C)S2)c1 409235937 QQDOLPARPAEUJL-MOSHPQCFSA-N 402.523 4.998 30 40 HJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(F)cc1 409317656 ROYWAWZOSJNSID-GFCCVEGCSA-N 402.267 4.694 30 40 HJEB COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3cc(C)ccc3OC)n2)c1 662148 VLSYXJSLVYFXOI-UHFFFAOYSA-N 419.506 4.677 30 40 HJEB COc1ccc2nc(SCC(=O)N3c4ccc(F)cc4CC[C@@H]3C)c(C#N)cc2c1 1354534 DWLVBFBRWPENQC-AWEZNQCLSA-N 421.497 4.714 30 40 HJEB C[C@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2cccc3ccccc23)C1=O 2326977 RSZBBIOUPMVJIF-QLXHLHDDSA-N 416.550 4.760 30 40 HJEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc23)cc1 2384312 ZQJZDTATIYTLRG-JFLMPSFJSA-N 420.476 4.610 30 40 HJEB N#Cc1ccc(CSc2nnc(NC(=O)c3cc(F)c(F)cc3Cl)s2)cc1 3413482 BSNREKMUTKGNLR-UHFFFAOYSA-N 422.869 4.886 30 40 HJEB FC(F)Sc1ccc(/N=C2\NN=C(c3ccc4c(c3)OCCO4)CS2)cc1 5692849 VESXKZVVGJIGJD-UHFFFAOYSA-N 407.467 4.501 30 40 HJEB CCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O 8448933 QUBIRNDWEKJQDE-UHFFFAOYSA-N 424.453 4.913 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4)ccc3C2=O)c(OC)c1 12860214 LHTFBERGAJXFOA-UUYOSTAYSA-N 402.402 4.539 30 40 HJEB biogenic COc1cccc(-c2csc(N3CCN(/C(S)=N/c4ccccc4C)CC3)n2)c1 13556113 LUYGRQVKPNPRMQ-UHFFFAOYSA-N 424.595 4.867 30 40 HJEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](C)CC2=O)N1 26456682 MXLOTMOFTFFFBD-DMZKTXOQSA-N 421.928 4.896 30 40 HJEB O=C(C1=CSc2nnc(-c3ccc(Cl)cc3)n2N=C1)c1cc(Cl)ccc1O 68712481 JFHMOCSDUFIDIG-UHFFFAOYSA-N 417.277 4.664 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(Br)s3)S2)cc1 408954287 SHTIVKKOKDDQOB-UKTHLTGXSA-N 409.330 4.801 30 40 HJEB COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C\c2cccc(OC)c2)C3=O)cc1 5959316 JUOUEMLQJIZXOZ-CFRMEGHHSA-N 416.429 4.582 30 40 HJEB biogenic Sc1nnc(COc2ccccc2)n1/N=C/c1ccc(OCc2ccccc2)cc1 6282308 AISRPDLITQACGA-BUVRLJJBSA-N 416.506 4.607 30 40 HJEB CC(C)c1cc2cccnc2n1CCC(=N)NOC(=O)c1ccc(C(F)(F)F)cc1 57773348 DPVKOZMNIRPBJR-UHFFFAOYSA-N 418.419 4.907 30 40 HJEB CCCCCCCC(=O)NN1C(=O)c2ccccc2N[C@@H]1c1ccc(N(C)C)cc1 97999294 HPKCCLOCJHZFEJ-QHCPKHFHSA-N 408.546 4.711 30 40 HJEB CC[C@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@H]4[C@H]5CC[C@@H](O5)[C@@H]4C3=O)c2C#N)cc1 102637221 OJTVFWALLWSIAH-VLHRQUEBSA-N 420.534 4.776 30 40 HJEB O=C1CSC(=S)N1/N=C\c1cccc(OCc2ccc(Cl)cc2Cl)c1 409346165 MRWJNQQVALSOHT-ZBKNUEDVSA-N 411.335 4.767 30 40 HJEB CC(C)(C)COc1ccc2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O 409348038 OLTWREJZCHKTEE-UHFFFAOYSA-N 401.466 4.562 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(N2CCCCC2)cc1 409408867 ZQSOHYIHHVNUFW-UHFFFAOYSA-N 408.505 4.936 30 40 HJEB C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C=O)[C@H]1CC[C@H]2OC(=O)c1ccccc1 575625283 FIWQIMWULLZMPF-WJXVZKHPSA-N 406.522 4.923 30 40 HJEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3ccc4ncccc4c32)cc(OC)c1OC 13564292 OJQMPHKRFITBDG-JOCHJYFZSA-N 416.477 4.825 30 40 HJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 17179949 VOMDHQFFUWKRIU-QFIPXVFZSA-N 421.537 4.907 30 40 HJEB COc1ccc(-c2ccc(C#N)c(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1 33011227 PBAULZOITWNTMA-UHFFFAOYSA-N 405.435 4.512 30 40 HJEB Cc1ccc(C)c(C(=O)/C=C/Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 44844643 VWBKLISNNQIBHW-BUHFOSPRSA-N 412.555 4.677 30 40 HJEB CCc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)C(=O)N2C)cc1 101650704 LWHMCXPGLBEAFB-QAYQYMSWSA-N 415.946 4.801 30 40 HJEB Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1 104233541 BELFXURAFAOISJ-UHFFFAOYSA-N 424.181 4.619 30 40 HJEB COc1cc(/C=N\c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(C(=O)O)cc1 408966363 MDSGVDALVRFHDE-QRVIBDJDSA-N 406.394 4.631 30 40 HJEB O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(F)cc1 2400898 BZGQMGJZXODGJM-UHFFFAOYSA-N 418.449 4.981 30 40 HJEB O=C(/C=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccc(Br)cc1 5694642 LTJTWTZLJKHPNZ-ONNFQVAWSA-N 401.260 4.854 30 40 HJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1 5839647 NQCQDIPMJFQTJF-FQEVSTJZSA-N 415.493 4.787 30 40 HJEB CCc1cc(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)n2c(nc3ccccc32)c1C#N 6649009 MUIZPTCSSDRMMR-HOTGVXAUSA-N 406.555 4.803 30 40 HJEB N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1sc2c(c1C#N)CCC2 8451125 GTWOOPIRGPCIDE-UHFFFAOYSA-N 422.560 4.834 30 40 HJEB CCOc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N2c3ccccc3C[C@@H]2C)cc1 12564320 OHDFKWWXIPVGOL-GEJZQBIKSA-N 420.534 4.672 30 40 HJEB COc1ccc([C@@H]2Nc3ccccc3C(=O)N2O)cc1COc1cccc(C)c1C 13881948 AVVSHOFVHLJQMT-HSZRJFAPSA-N 404.466 4.847 30 40 HJEB O=C(/C=C/c1ccccc1)c1cccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 15134701 IYUUAZROOQGGSR-MDZDMXLPSA-N 417.377 4.651 30 40 HJEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N/c3ccc(Cl)cc3)N(C)C1=O)S2 103614339 UGRTWDNLFVIPEF-DWNWEZKESA-N 417.943 4.953 30 40 HJEB C=CCN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)C(=O)N(c2ccccc2)C1=S 408729978 MEELINMYJSOGKQ-LFIBNONCSA-N 417.317 4.723 30 40 HJEB C#CCOc1ccc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1CC=C 408784848 UHGOUHTXOTXPQC-FOOJEKODSA-N 404.535 4.589 30 40 HJEB Cc1cc(/C=N\c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc([N+](=O)[O-])cc1 408932642 YOUPUHIPQYNGKA-JLPGSUDCSA-N 404.470 4.590 30 40 HJEB C[C@@H]1CCCCN1C(=O)Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21 409129482 GWORSJIRNABXJI-QGZVFWFLSA-N 412.489 4.505 30 40 HJEB N#CCOc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1 409289308 FRKZVDVXPWLWPB-UHFFFAOYSA-N 420.428 4.594 30 40 HJEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)c1 409335695 YPLIOSNPSKDPEV-DEDYPNTBSA-N 422.506 4.543 30 40 HJEB CCCCc1ccc(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)s1 585293783 MAICRQUIXFYVNR-QFIPXVFZSA-N 418.570 5.228 30 40 HJEB COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](CC(C)C)CC(=O)O4)C2=O)c(OC)c1 1081803292 YMVYRZZIGARMQJ-IXJMWADBSA-N 408.450 4.759 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1ccc(F)cc1 2440526 SNWATWNQFXDTSI-UHFFFAOYSA-N 416.909 4.963 30 40 HJEB CCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)CCC2 4063195 QASXIOXDLWDWPH-HSZRJFAPSA-N 409.526 4.929 30 40 HJEB CCc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccccc2)cc1 4170200 NGMHZEADLUSAHL-JOCHJYFZSA-N 401.462 4.929 30 40 HJEB CCn1c(S[C@H](C)C(=O)Nc2cccc(C#N)c2)nnc1-c1cccc(Cl)c1 4800527 WWCRWQPXGZNORN-CYBMUJFWSA-N 411.918 4.609 30 40 HJEB CCCCOc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(CC)cc3)S2)cc1 5234036 IPKVYVOBVPAXFH-DOZBRYHWSA-N 409.555 4.592 30 40 HJEB CCOc1cc(C#N)cc(Cl)c1OCC(=O)c1cc(C)n(Cc2ccco2)c1C 7778118 UWZOZOUTZSCAOH-UHFFFAOYSA-N 412.873 4.932 30 40 HJEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(F)c1)C2=O 9210477 BBRZTPAABGMEID-MTJSOVHGSA-N 420.392 4.678 30 40 HJEB COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3cccc(F)c3C)n2)c1 13284514 ANZYIZBTFANWEX-UHFFFAOYSA-N 407.470 4.807 30 40 HJEB Clc1ncccc1-n1cccc1/C=N\N=C\c1cccn1-c1cccnc1Cl 17174996 FNWUDDFMQFIAPY-KGRJIBJCSA-N 409.280 4.818 30 40 HJEB CCOC(=O)c1cccc(NC(=O)CSc2nc3cc(C)c(C)cc3cc2C#N)c1 35289282 KYPPXZMJUBNNBD-UHFFFAOYSA-N 419.506 4.631 30 40 HJEB C=CCOc1ccccc1/C=C1/SC(=S)N(c2ccc(C)c(C(=O)O)c2)C1=O 35648519 SPHHSDKZACQFKO-WOJGMQOQSA-N 411.504 4.664 30 40 HJEB Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 102574218 YTMOZJBPDPMRDR-MRJHHRETSA-N 414.417 4.530 30 40 HJEB C=CCOc1ccc(/C=N/c2ccc(-c3nnc4n3CCCCC4)cc2)cc1OC 3312718 RSSPLHGZICPPAG-KOEQRZSOSA-N 402.498 4.996 30 40 HJEB CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(C(=O)O)cc2)=C(O)C1 4666873 RRJWPRLYLDEUSM-UHFFFAOYSA-N 412.482 4.871 30 40 HJEB CC1CCN(S(=O)(=O)c2ccc(/N=C/c3ccc(Br)cc3)cc2)CC1 8861490 IJVDQMPVOBFQJU-KGENOOAVSA-N 421.360 4.620 30 40 HJEB C=CCn1cnc2c(sc3nc(-c4ccccc4)c4c(c32)CC(C)(C)OC4)c1=O 9423756 SWKVITMQNIHQIS-UHFFFAOYSA-N 403.507 4.711 30 40 HJEB COc1ccc(C(=O)C2=CN(c3cccc(C)c3)c3ccccc3S2(=O)=O)cc1 32984181 BXTOUJPIKWJSEA-UHFFFAOYSA-N 405.475 4.653 30 40 HJEB COc1ccc(OCC(=O)Nc2c(C)cc3nc(NN=C(C)C)sc3c2C)cc1 72228869 FLUBVUBRYQUIQL-UHFFFAOYSA-N 412.515 4.747 30 40 HJEB CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN([C@@H](C#N)c2ccccc2)CC1 72308151 TVWBYTRQXYSTAU-DEOSSOPVSA-N 418.585 4.754 30 40 HJEB CCCCCCCC1=NN2C(=N)/C(=C/c3coc4ccccc4c3=O)C(=O)N=C2S1 97964975 CRILUNNLJXJJSZ-NTCRLEKGSA-N 422.510 4.773 30 40 HJEB C=CCN(c1cccc(OCC)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224629149 HZLBRQWBPVPQSX-UHFFFAOYSA-N 416.326 4.782 30 40 HJEB CNc1ccc([C@@H]2C[C@]3(C)[C@H](CC[C@@]3(O)C(C)=O)[C@@H]3CCC4=CC(=O)CCC4=C23)cc1 256514848 YRFSIKXKDZSLPG-CZQTWSCDSA-N 419.565 4.948 30 40 HJEB C=C[C@H](C)N1C(=O)S/C(=C\c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)C1=O 408544448 TZLNSJRZPIWLIW-GJUHEBOISA-N 422.462 4.592 30 40 HJEB COc1cc(Cl)c(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OC 408884270 WMKLARMAPPCVJL-PXNMLYILSA-N 409.294 4.902 30 40 HJEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OC 409080355 NHBAIBKVDIQOLB-ATVHPVEESA-N 420.962 4.646 30 40 HJEB COc1cc(N2CCOCC2)ccc1/C=N/c1ccc(Br)c(Cl)c1 409239275 PDMQVTXHTSWNMC-CIAFOILYSA-N 409.711 4.698 30 40 HJEB COc1cc(N2CCCCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(C)C1=O 409244491 DJMHZNXYHPKWOA-IRZHRRCCSA-N 407.539 4.919 30 40 HJEB CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=N\N1C(=O)CSC1=S 409344031 FDSXNHTYSYPJDY-FMCGGJTJSA-N 414.596 4.747 30 40 HJEB CCCCCCCSc1nnc2n(C)c(=O)c3c4c(sc3n12)COC(C)(C)C4 1788582 WQFOHXTUVDWYLO-UHFFFAOYSA-N 420.604 4.557 30 40 HJEB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC=C1C(=O)c2ccccc2C1=O 3296327 ZJNCTHLVTQMSTI-UHFFFAOYSA-N 407.447 4.868 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccccc1OC 5501502 MYBNYXRBGAHDQR-UHFFFAOYSA-N 414.918 4.524 30 40 HJEB C=CCn1c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccoc1C 7644531 JQJKQCRHWFVMEP-HNNXBMFYSA-N 412.515 4.544 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(C)cc4)ccc3C2=O)c(OC)c1 12861961 SRMMAEVJVDYIOA-FMCGGJTJSA-N 416.429 4.848 30 40 HJEB biogenic Cc1ccc(S(=O)(=O)N2C(=O)[C@@H](c3ccccc3)S/C2=N\c2ccccc2)cc1 13138846 PVEGYBSRGYOIOD-UXDFZSADSA-N 422.531 4.688 30 40 HJEB O=S(=O)(/N=C(\Nc1cc(Cl)c(O)c(Cl)c1)c1ccccc1)c1ccccc1 15357157 QZMXUJFKZPFVCV-UHFFFAOYSA-N 421.305 4.947 30 40 HJEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccco1)O2 16742559 RYCUWZIRHXYKCP-BKUYFWCQSA-N 412.401 4.535 30 40 HJEB CCCCOc1ccc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC 33741765 KAILYDUFAKFXJD-UHFFFAOYSA-N 409.526 4.917 30 40 HJEB CCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2ccccc2C)o1 36611515 ZNJGSHILNKLIOD-LSHDLFTRSA-N 410.421 4.772 30 40 HJEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCC 113856458 IIDVVIAHFLNFQC-GDNBJRDFSA-N 416.271 4.591 30 40 HJEB C=CCOc1ccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1 225584092 XAGIIXZVNXKLNA-UHFFFAOYSA-N 402.897 4.895 30 40 HJEB N#CCOc1ccc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1 408782025 VFUQOMONMZFLTN-GDNBJRDFSA-N 404.278 4.787 30 40 HJEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc3c(cc2Cl)OCO3)S1 408860669 BJTWXYHCQVFPLN-BNCCVWRVSA-N 423.277 4.622 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(N4CCCCCC4)o3)S2)cc1 408956070 ZVZCTJVBUGKCEJ-XDJHFCHBSA-N 411.527 4.950 30 40 HJEB CC(=O)CSc1nc2c(c(-c3ccc4c(c3)OCO4)c1C#N)-c1ccccc1C2 2439461 QNOUXUQPBBZPOO-UHFFFAOYSA-N 400.459 4.601 30 40 HJEB COc1ccnc(-n2cccc2/C=N/OCc2ccc(Cl)cc2Cl)c1C#N 4024601 RQRZPDDPMFCHQZ-BHGWPJFGSA-N 401.253 4.610 30 40 HJEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)cc1 6786748 WZKPPCKKRPHCTN-QHCPKHFHSA-N 413.473 4.516 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CCC(=O)O)[C@@H]2c1cccs1 16577944 PFQLPFDSSFALSE-JOCHJYFZSA-N 424.522 4.756 30 40 HJEB O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1cccc(C(F)(F)F)c1 17207143 QKLQGORMNBYNIJ-UHFFFAOYSA-O 420.842 4.700 30 40 HJEB CCc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1C 17242401 XHQBEBRULLDIHL-ZPKJPUMHSA-N 409.555 4.963 30 40 HJEB CCCCc1ccc(/N=C2/C(=O)N(CN(CCC#N)CCC#N)c3ccccc32)cc1 19202116 HDHWAGTYQFSQQD-ZZIIXHQDSA-N 413.525 4.583 30 40 HJEB N#Cc1c(Cc2ccc(Br)cc2)nn(Cc2cccc3ccccc23)c1N 225848833 BCOOHIRHYKGTFB-UHFFFAOYSA-N 417.310 4.892 30 40 HJEB O=C(c1ccccc1)c1cc(Cl)ccc1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 1059068 YHVOOFZLJOBHHQ-FOKLQQMPSA-N 408.797 4.959 30 40 HJEB C#CCOc1ccc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc1 6679095 MRGPHEYVHDDVPO-VGSWGCGISA-N 417.534 4.664 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Cl)c2)cc1 17969399 BISMJKPQMSNGKG-IBGZPJMESA-N 408.841 4.728 30 40 HJEB O=C1CCCC2=C1[C@H](c1ccc(F)c(Br)c1)c1cc3c(cc1N2)OCO3 18199374 WSQBLHJGJFXWBB-LJQANCHMSA-N 416.246 4.881 30 40 HJEB CC(C)CSc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(F)cc1 32828911 KOKFETULWWRNKO-SFHVURJKSA-N 415.515 4.556 30 40 HJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1 35164372 RLNOIXRHUAHXIZ-NRFANRHFSA-N 420.981 4.917 30 40 HJEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OC)c1OCc1cccc(F)c1 408808112 DFKLSVVFFSTJHG-UNOMPAQXSA-N 413.470 4.808 30 40 HJEB CCOc1cc(/C=N/n2c(C)nnc2S)ccc1OCc1cccc2ccccc12 408844469 JHNXHXFIULSWQI-ZVHZXABRSA-N 418.522 4.888 30 40 HJEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N\c2ccccc2Br)c1 409094211 CBAPTPYZHLMVMH-APSNUPSMSA-N 400.026 4.576 30 40 HJEB N#Cc1ccccc1COc1ccc(/C=C2\S[C@@H]3Nc4ccccc4N3C2=O)cc1 1413757 STWATKNXZDIIER-RWTNITNYSA-N 411.486 4.967 30 40 HJEB CSc1cccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)c1 2296114 OXISYDKDOQUHOH-GFCCVEGCSA-N 413.261 4.542 30 40 HJEB CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2c(F)cccc2Cl)c(C#N)c1C 2752420 GQGABEXHIDETRO-MDZDMXLPSA-N 419.909 4.855 30 40 HJEB COc1ccc(CNC(=O)CSc2nc(-c3ccc(Cl)cc3)ccc2C#N)cc1 12250954 PWTQHOMGLJCRLP-UHFFFAOYSA-N 423.925 4.691 30 40 HJEB C=CCOc1ccc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc1OCC 15011158 YLBMGCRGUCMRMJ-ZHZULCJRSA-N 411.479 4.900 30 40 HJEB CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 16779353 FJLKXDGHHQUPSJ-QGZVFWFLSA-N 409.555 4.863 30 40 HJEB C=CCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)c2ccccn2)cc1 27584549 SDHIUXWFIUGEOC-UHFFFAOYSA-N 404.466 4.511 30 40 HJEB Cc1nnc(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)o1 32699656 WHXYVNVIYORPLC-UHFFFAOYSA-N 416.462 4.908 30 40 HJEB CCCCOc1ccc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)cc1OC 136595812 XENHQVLZDOMAPY-HOWQKPOLSA-N 417.556 4.706 30 40 HJEB C=CCN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 224999860 UFZGIYNYWDAZGS-UHFFFAOYSA-N 410.451 4.768 30 40 HJEB Cc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1/C=C1\Sc2ccccc2C1=O 408998742 SBQDPXGONVVIGZ-GRSHGNNSSA-N 422.422 4.635 30 40 HJEB CCCOc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)CCC2 4063191 QASXIOXDLWDWPH-QHCPKHFHSA-N 409.526 4.929 30 40 HJEB Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)S2)cc1 4491845 SPFACMNRBICPAE-XDHOZWIPSA-N 404.447 4.845 30 40 HJEB C=CCN1C[C@H](c2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)CC1=O 4910297 FWLAUKBKRRJIQX-LJQANCHMSA-N 417.553 4.915 30 40 HJEB N#Cc1ccccc1CSc1nnc(-c2ccc(I)cc2)o1 9200241 UFCDEIPSVWZXOV-UHFFFAOYSA-N 419.247 4.505 30 40 HJEB Clc1ccc(N2CCN(/N=C/c3c(-c4ccccc4)nc4ccccn34)CC2)cc1 12523721 PRZGKYKPSUWSKP-NLRVBDNBSA-N 415.928 4.811 30 40 HJEB C#CCOc1cccc(CN2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)c1 19565052 IZLZOUNNRSVVKR-UHFFFAOYSA-N 411.452 4.860 30 40 HJEB CC(C)(C)OC(=O)/N=C(/N)c1cc2c(O[C@@H](CO)c3ccccc3)cccc2s1 95079963 RUANALAZIYIMDQ-KRWDZBQOSA-N 412.511 4.654 30 40 HJEB O=C(O)c1cc(-c2ccc(/C=N\c3ccc(N4CCOCC4)cc3)o2)ccc1Cl 408931306 JUGJFMCPGUAIGA-OYKKKHCWSA-N 410.857 4.885 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OC)c(OC)c3)S2)cc1 408955725 YUIYEUNQFRRQFM-GZTJUZNOSA-N 418.902 4.648 30 40 HJEB COc1ccc(/N=C/c2ccc(OCc3ccc(C(=O)O)o3)c(OC)c2)cc1Cl 409385244 KGLXAQQWJJNWHI-FOKLQQMPSA-N 415.829 4.978 30 40 HJEB COc1cc(/C=N\c2ccc(C)c([N+](=O)[O-])c2)ccc1OCc1ccc(C(=O)O)o1 409386006 PVEJUEZEQOBFIT-JJFYIABZSA-N 410.382 4.533 30 40 HJEB Cc1c(Cc2ccc(Cl)cc2)c(N2CCOCC2)n2c(nc3ccccc32)c1C#N 1467895 RQSZNMGMMXKKRL-UHFFFAOYSA-N 416.912 4.748 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cccc(C)c1 3457487 YHIAZTOREGLKKZ-UHFFFAOYSA-N 418.444 4.588 30 40 HJEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(SC(C)C)nc(=O)c32)s1 4150294 GQHYUOOAHFJHKX-INIZCTEOSA-N 415.584 4.841 30 40 HJEB COc1ccc(OCCCOc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)cc2)cc1 4674718 MEFGXNAUHJAWIG-JJIBRWJFSA-N 421.453 4.897 30 40 HJEB Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 6187893 CRJDZPPDQNSEDH-NRFANRHFSA-N 414.417 4.686 30 40 HJEB O=C(NC(=O)c1ccc(Cl)cc1)N/C(=N\c1ccccc1)C(Cl)(Cl)Cl 12414142 ZTFLPRRCSCHNEG-UHFFFAOYSA-N 419.095 4.880 30 40 HJEB COc1cc(C(=O)Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc(OC)c1OC 13406574 NFHOLRLDJCPSSR-SDNWHVSQSA-N 418.445 4.828 30 40 HJEB COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@@H](C)C3)C2=O)c1OC 13681580 GYIKUMODMFEJBP-ZOJNTWNKSA-N 423.509 4.504 30 40 HJEB biogenic CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccc(OCc2ccccc2)cc1 18219277 NOCBIPOWRGKPLO-QFIPXVFZSA-N 400.482 4.515 30 40 HJEB COc1cc(/C=N\Nc2nccs2)cc(Br)c1OCc1ccccc1 31833926 UZEMPRKJCKIXTG-NHDPSOOVSA-N 418.316 4.939 30 40 HJEB Cc1ccc(C)c(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)c1 100822319 OWBICSMKLQSPCR-CLCOLTQESA-N 422.531 4.735 30 40 HJEB O=C1Nc2c(cccc2C(F)(F)F)/C1=C\C(=O)c1ccc(Br)s1 101089215 AWVBTXXDGFHKJA-SOFGYWHQSA-N 402.191 4.748 30 40 HJEB CC(C)COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1C#N 225779013 RVASVSIJRUUTSB-UHFFFAOYSA-N 412.917 4.933 30 40 HJEB CCOc1cc(/C=N/Nc2nc(O)c3ccccc3n2)ccc1OCc1ccccc1 408731065 ISOXWMWDHCJEEK-MFKUBSTISA-N 414.465 4.759 30 40 HJEB CCOc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCc1ccc(Cl)cc1 409343577 HKRKEGOVDDYTAK-FBHDLOMBSA-N 420.943 4.512 30 40 HJEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C#N)C1 5198020 AORQVCVHMJZNIX-BPUTZDHNSA-N 400.544 4.766 30 40 HJEB CN(C)c1ccc(-c2nc3n(n2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N3)cc1 6732530 APYJWPSZUKTWLE-OAQYLSRUSA-N 419.916 4.687 30 40 HJEB C=C(C)c1cccc(C(C)(C)NC(=O)N(C)Cc2ccc(OC)c(OC)c2OC)c1 6905164 CBQXPOPJLACHLH-UHFFFAOYSA-N 412.530 4.822 30 40 HJEB Cc1cccc(NC(=S)NCCCNc2nc3c(C)cccc3cc2C#N)c1C 35292338 XRPYVBAUBQCHNP-UHFFFAOYSA-N 403.555 4.820 30 40 HJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc1 409356697 HDGQKQIMLFUQCD-DEDYPNTBSA-N 422.506 4.543 30 40 HJEB N#C[C@H](NC(=O)[C@@H]1C[C@H]1c1cccc(Br)c1)c1cccc(C(F)(F)F)c1 505961143 UQNLMZIYXUVNLA-BBWFWOEESA-N 423.232 4.952 30 40 HJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C 2446323 IBGMOVFQDSDIAO-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1ccc(C(C)(C)C)cc1 3636885 RVHHZEWDBLTWCO-PKOBYXMFSA-N 412.555 4.752 30 40 HJEB Cc1cccc(-c2nc3n(n2)[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N3)c1 6732547 APDXVMSYNGXISO-OAQYLSRUSA-N 400.482 4.617 30 40 HJEB C=C(C)Cc1c(OC)ccc2c1c1ccnc3c4ccc(OC)c(OC)c4c(=O)n2c13 8792451 SBEVHADIDOYWKI-UHFFFAOYSA-N 414.461 4.736 30 40 HJEB biogenic C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc21 8959558 QECAHWNEAYZXJF-UHFFFAOYSA-N 418.415 4.895 30 40 HJEB CCOc1cc2c(cc1NC(=O)/C=C/c1cn(CCC#N)c3ccccc13)O[C@@H](C)C2 12517376 OUXZNHMDDMXCMP-FVNWOWOISA-N 415.493 4.929 30 40 HJEB CCN(CC)C(=O)c1c(C)nc(SCc2c(C)noc2C)c(C#N)c1-c1ccco1 12784730 BPIPSIDXMZGYNN-UHFFFAOYSA-N 424.526 4.901 30 40 HJEB CCCCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC 33788145 WCGRFNVAOSBDST-UHFFFAOYSA-N 409.526 4.965 30 40 HJEB CC[C@@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](O5)[C@@H]4C3=O)c2C#N)cc1 102637229 OJTVFWALLWSIAH-VAXBTDJVSA-N 420.534 4.776 30 40 HJEB CC(=O)O[C@H]1C[C@@H]2[C@@H](CC[C@H]3C[C@H](OC(C)=O)CC[C@@]32C)[C@@H]2CC=C(C(C)=O)[C@@]12C 257350022 UCOLWRRHMWHIQI-FRTFUGLTSA-N 416.558 4.628 30 40 HJEB CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Cl 408793721 GBGHCUMBNREVNH-XAEZOWLJSA-N 416.886 4.671 30 40 HJEB COc1ccc(NC(=O)COc2ccc(/C=N\c3cc(C)ccc3OC)cc2)cc1 408809089 HJJUCKLUAJPTGU-MYYYXRDXSA-N 404.466 4.780 30 40 HJEB C#CCOc1c(I)cc(/C=N/c2ccc(C)c(C)c2)cc1OC 409209438 GZRLMKGAOYLQDR-CIAFOILYSA-N 419.262 4.679 30 40 HJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccco1 2193671 CCYTUCAOMRMTRB-UHFFFAOYSA-N 409.298 4.762 30 40 HJEB CO/N=C/C(=C\Nc1ccc(C(=O)OC)cc1)c1ncc(C(F)(F)F)cc1Cl 4050579 IVGHKVQCXUVCJW-UZFFBQBVSA-N 413.783 4.626 30 40 HJEB N#CC1(C#N)[C@H]2CCCCCCCCCC[C@]23OC(=N)[C@@]1(C#N)[C@@H](c1ccncc1)O3 4183669 YYQWGEUXAVURMY-DVJXIFHOSA-N 417.513 4.931 30 40 HJEB CCN(CC)C(=O)c1sc(NC(=O)c2ccc(Cl)c(Cl)c2)c(C#N)c1C 5470740 CPMNSFMVHQHOCK-UHFFFAOYSA-N 410.326 4.969 30 40 HJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(C)c1 6356332 CPGMZGWXZVISRS-UHFFFAOYSA-N 422.554 4.645 30 40 HJEB COc1ccc(CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)c(OC)c1 12733289 WOFKMUFHAJIAMN-UHFFFAOYSA-N 418.518 4.999 30 40 HJEB O=C(Oc1ccc(O)c2c1C(=O)C(Nc1ccccc1)=C(Cl)C2=O)c1ccccc1 100253061 LCOOROSCJABGSG-UHFFFAOYSA-N 419.820 4.553 30 40 HJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1cccc(F)c1 408751299 YXQZAXFMESSHPG-MSXFZWOLSA-N 410.405 4.553 30 40 HJEB CCOc1ccc(Cl)cc1/C=C1\SC(=Nc2ccccc2)N(CCOC)C1=O 409096609 GEHRXPOHIYPDNM-VXMHBOQLSA-N 416.930 4.989 30 40 HJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc(OCc2cccc3ccccc23)c1 409406024 PRBVLBLKCNURLA-OTLGMJNYSA-N 422.484 4.560 30 40 HJEB CCCCCCCOC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12 2265923 JWMZKEHJEXBCMR-UHFFFAOYSA-N 406.486 4.935 30 40 HJEB CC(=O)Oc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1 5486493 PLABHYKOYCPWTE-DEOSSOPVSA-N 418.493 4.775 30 40 HJEB Cc1nc2ccc(N/N=C3/C(=O)N(c4ccccc4)N=C3c3ccccc3)cc2s1 6320407 KGSGGTFLRPCXLD-XTCLZLMSSA-N 411.490 4.824 30 40 HJEB CCOc1ccc(/C=C/C(=O)c2ccc(I)cc2)cc1OC 6649478 LYRMFAGUMBSIKZ-ONNFQVAWSA-N 408.235 4.595 30 40 HJEB C=CCn1cnn(CN(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1=S 8184522 OQGNGNYSUDSNIO-UHFFFAOYSA-N 416.554 4.542 30 40 HJEB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(C#N)cc2)NC(=S)N1C(C)C 12637617 NJZSMWGHGYZTPQ-HXUWFJFHSA-N 424.957 4.764 30 40 HJEB CCN(CC)c1ccc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ncnn32)cc1 18197975 KYNCKWIKSHWOGY-OPAMFIHVSA-N 419.554 4.602 30 40 HJEB CCOc1ccc2nc(Cl)c(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2c1 19823379 SAKAGADFWQGCBB-UHFFFAOYSA-N 422.912 4.988 30 40 HJEB COc1ccc(OC)c(/C=C2\Oc3c(ccc(O)c3CN3C[C@H](C)C[C@@H](C)C3)C2=O)c1 20649273 KSDNAWGLLRTINZ-WYIUDDKKSA-N 423.509 4.504 30 40 HJEB CCOP(=O)(OCC)c1nc(-c2ccccc2)oc1N/N=C/c1ccc(C)cc1 27025100 QIGCWVKOGGAFGK-PXLXIMEGSA-N 413.414 4.987 30 40 HJEB COc1cc(/C=C2/S/C(=N\c3c(C)cccc3C)NC2=O)cc(Cl)c1OC 96663348 WKWKXZJCDFLPAX-MHWRWJLKSA-N 402.903 4.866 30 40 HJEB CC(C)COc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1C#N 225777719 UJUVFUPZNFPXRQ-UHFFFAOYSA-N 412.917 4.933 30 40 HJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc(F)cc1 408749342 GBBSGFZTZWEJIA-MSXFZWOLSA-N 410.405 4.553 30 40 HJEB COc1ccc(C(=O)Oc2ccc(C(=O)C=Cc3ccc4c(c3)OCO4)cc2)cc1 2049243827 FEKGFXLXENBNDJ-UHFFFAOYSA-N 402.402 4.539 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(C)s1 815803 NMAUEYBZZXNBQO-MWTRTKDXSA-N 423.534 4.600 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccc(Cl)cc1 2661716 DKYXXCBKKAOGBM-UHFFFAOYSA-N 420.325 4.564 30 40 HJEB COc1cccc(/C=N/N=c2/scc(-c3cccc(O)c3)n2-c2ccccc2)c1 5242405 KMUCNXBVLRFZKG-CFXKOLAESA-N 401.491 4.855 30 40 HJEB CC[C@@H](C)CCCNc1nnc(SCC(=O)N(CCC#N)c2ccccc2)s1 5560215 OLDIKAXUHAIWAL-MRXNPFEDSA-N 417.604 4.815 30 40 HJEB CCc1ccccc1N(C(C)=O)c1nc(COc2ccc(C#N)cc2OC)cs1 12778692 PHQWYDMSVNYAQB-UHFFFAOYSA-N 407.495 4.849 30 40 HJEB Cc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2C)cc1C 17084401 JNTHBJIJUNQHMR-DVCONVQISA-N 401.919 4.547 30 40 HJEB N#Cc1c(NC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)sc2c1CCCC2 28227355 MEXGWBARASOITI-UHFFFAOYSA-N 408.449 4.620 30 40 HJEB C=CCn1c(SCc2ccc(Br)cc2)nnc(-c2ccccc2)c1=O 28538850 ZEZQNGVDORWMOS-UHFFFAOYSA-N 414.328 4.546 30 40 HJEB COc1ccc([N+](=O)[O-])cc1/N=C\c1ccccc1OCc1ccc(C(=O)O)cc1 408853752 REFDPBIMRCPQAV-QRVIBDJDSA-N 406.394 4.631 30 40 HJEB C=CCOc1c(Br)cc(/C=C2\C(=O)N(CC)c3ccccc32)cc1OC 409118028 MPZZPUPBEJBHNA-WJDWOHSUSA-N 414.299 4.930 30 40 HJEB C#CCOc1c(Cl)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OCC 409202336 PUNZJLMSTZYPKJ-HPJGCCTDSA-N 420.962 4.840 30 40 HJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2sc(C)c(C)c2c1=O 784815 PZQCQWQJFVARKW-UHFFFAOYSA-N 413.568 4.608 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1)C2=O)c1cccs1 2134251 HBNOIRHPMKZGBG-JAIQZWGSSA-N 402.427 4.902 30 40 HJEB biogenic CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C/c2cccc(Cl)c2)C1=O 2905897 OMENOCHVFXDQCQ-SFQUDFHCSA-N 415.898 4.892 30 40 HJEB CCOc1ccc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)cc1 4270080 OHYCRHYZMVNLLW-UHFFFAOYSA-N 416.506 4.797 30 40 HJEB C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@@H]2[C@@H]3C1(C)C 31165707 GXMVUJPIUWLNDG-OVMZGTSJSA-N 414.542 4.570 30 40 HJEB biogenic,in-vitro CCOc1cc(/C=N/Nc2nc3ccccc3nc2Cl)cc(Br)c1O 32501694 IHDCVVGZRARLAP-AWQFTUOYSA-N 421.682 4.596 30 40 HJEB CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc2c(c1)OCO2 103019690 GEZMNUMDFRVWIA-HOGKFDNTSA-N 421.493 4.726 30 40 HJEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)o1 408961983 WNMFCWZTIGUHRM-UNOMPAQXSA-N 404.447 4.845 30 40 HJEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccccn1 409294477 OTIGSLJCZXCCEE-UHFFFAOYSA-N 400.825 4.740 30 40 HJEB Cc1ccc(OCc2nnc(SCc3ccc(C#N)cc3)n2Cc2ccco2)cc1 2452010 ZUKURTDUEWURBL-UHFFFAOYSA-N 416.506 4.971 30 40 HJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1 8739949 QAILPIQGFGEGQK-NRFANRHFSA-N 418.449 4.555 30 40 HJEB O=c1[nH]c2cc3c(cc2cc1/C=N/Nc1c(Cl)cc(Cl)cc1Cl)OCO3 13807472 FKUKCMQYDKBJMD-AERZKKPOSA-N 410.644 4.663 30 40 HJEB Cc1ccc(C(C)C)c(OCc2nc3ccccc3c(=O)n2/N=C/c2ccco2)c1 16291140 KLIZSKDAKVNXJV-AFUMVMLFSA-N 401.466 4.883 30 40 HJEB CCOC(=O)c1c(-n2cccc2)sc2c1CCC/C2=N/OC(=O)c1ccccc1 17903329 FFEANUWJIKBYHE-QJOMJCCJSA-N 408.479 4.613 30 40 HJEB C=CCOc1ccc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc1Br 33367335 OXXNLEPLGIKPIM-ZLAKOQMZSA-N 421.341 4.888 30 40 HJEB Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(C(=O)O)c(Cl)c1 59302314 IYUGQKRCOOYIQU-UHFFFAOYSA-N 405.837 4.908 30 40 HJEB CCOc1cc(-c2nc3ccccn3c2/N=C/c2cccc([N+](=O)[O-])c2)ccc1O 137332188 NINDOGSRDFJOOU-OEAKJJBVSA-N 402.410 4.764 30 40 HJEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N/c3ccc(C(=O)OC)cc3)c2C)c1 408968615 XWVDZFWFBKWQLD-MFKUBSTISA-N 404.466 4.808 30 40 HJEB C=CCOc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409402016 GAIHLWSZKUNZOA-UHFFFAOYSA-N 411.461 4.519 30 40 HJEB Cc1ccc(C(/N=c2\sc(C#N)c(N)n2-c2ccccc2)=N\c2ccccc2)cc1 4747666 IMPLLUSUFPRGFN-YFMKTMAWSA-N 409.518 4.980 30 40 HJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1CC 5477826 UWJWMUQHTJUUSH-UHFFFAOYSA-N 422.554 4.645 30 40 HJEB Cc1ccccc1/N=C1/NC(=O)/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)S1 6547610 XZKRGPJCXAWCAB-UYRXBGFRSA-N 404.451 4.586 30 40 HJEB Cc1ccc(Nc2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)s2)cc1 9507311 CXQBKZPSQRSMTE-UHFFFAOYSA-N 415.931 4.846 30 40 HJEB COc1cc(/C(Cc2nc3ccccc3[nH]2)=N/Nc2ccccc2)cc(OC)c1OC 51103498 SGLAFTDFJHJYFK-VFCFBJKWSA-N 416.481 4.648 30 40 HJEB CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 97944576 FATIFDFNPJKUBQ-UHFFFAOYSA-N 418.563 4.665 30 40 HJEB CCn1c(N/N=C/c2cc(C)n(-c3oc(C)c(C)c3C#N)c2C)nc2ccccc21 408692770 UXGZWWMOCYUZAG-DHRITJCHSA-N 400.486 4.991 30 40 HJEB COC(=O)c1ccc(Cn2cc(/C=N/c3ccc(C(=O)O)cc3C)c3ccccc32)o1 409393587 QXRZVNNJAUXBJI-BRJLIKDPSA-N 416.433 4.826 30 40 HJEB CCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(C#N)cc3)nc12 4273242 GVCDRCFVPHHYIF-UHFFFAOYSA-N 414.490 4.809 30 40 HJEB COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccc(C#N)cc3)nc12 5265384 OMFUMXICTBMKLI-UHFFFAOYSA-N 414.490 4.727 30 40 HJEB CNc1ccc(Br)cc(C(=O)/C=C/c2cccc(Br)c2)c1=O 8397963 QEXGRPPLDSVXDX-VMPITWQZSA-N 423.104 4.510 30 40 HJEB C=CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccc(Cl)cc2)c2cccc(C)c21 32104270 IZOVECBTAFZBFV-HSZRJFAPSA-N 418.884 4.645 30 40 HJEB N#C[C@@H](C(=O)CSc1ncnc2ccsc12)c1nc(-c2ccccc2)cs1 32777249 QVVSABHJIAZLEV-ZDUSSCGKSA-N 408.533 4.783 30 40 HJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)C1=O 409142125 LHQCHQGQJPPLDM-LICLKQGHSA-N 421.255 4.790 30 40 HJEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(I)c1O 409213218 SUDDWWBVAJLPDE-QGMBQPNBSA-N 401.631 4.718 30 40 HJEB C/C(C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O)=C\c1ccco1 409308645 ZNMSEJQTQLWHPT-ADSBHPBWSA-N 414.303 4.987 30 40 HJEB CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 853732 PFISDCZQAMSTEK-CYFREDJKSA-N 417.505 4.620 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1C12CC3CC(CC(C3)C1)C2 4744622 QRNSSWPPXGUMSA-UHFFFAOYSA-N 422.598 4.971 30 40 HJEB CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 6782333 CVPUNFTWQMQUAK-PXNSSMCTSA-N 411.523 4.629 30 40 HJEB C[C@H]1CS/C(=C(/C(=O)/C=C/c2ccc3c(c2)OCO3)C(=O)c2ccccc2)S1 8383519 MDHMZIAUYCNGQE-ROZNCNBYSA-N 410.516 4.961 30 40 HJEB COC(=O)c1nn(-c2ccccc2)c(Sc2cccc(C(F)(F)F)c2)c1/C=N/O 8782044 WRNPYKJAXRFSFF-FOKLQQMPSA-N 421.400 4.637 30 40 HJEB COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1COc1ccccc1 12371103 LURVHXAVEIWYKE-JXMROGBWSA-N 402.446 4.942 30 40 HJEB biogenic,in-vitro O=S(=O)(Nc1cccc(C#Cc2ccccn2)c1)c1cc(Cl)cc(Cl)c1 12560624 HQQHIDPGOCKSHT-UHFFFAOYSA-N 403.290 4.589 30 40 HJEB COC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(Cl)cc2)cc1 12564387 VXPZESTXHJTZGI-NJNXFGOHSA-N 404.853 4.734 30 40 HJEB C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)Cc1ccc(-c2ccccc2C#N)cc1 13011327 ZVNFIOXPQRDDNR-GOSISDBHSA-N 404.535 4.822 30 40 HJEB O=C1/C(=C/c2ccncc2)Oc2c1ccc1c2CN(Cc2ccccc2Cl)CO1 20648504 ZSEPCDHPVIRBNV-NHDPSOOVSA-N 404.853 4.703 30 40 HJEB Cc1ccc(OCc2nc(C#N)c(N3CCN(c4cccc(Cl)c4)CC3)o2)c(C)c1 27750201 VDHOPMXIESIVJG-UHFFFAOYSA-N 422.916 4.722 30 40 HJEB C=CCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)N1CCCCC1 44085763 ZUKNGEOZQUHNAZ-UHFFFAOYSA-N 420.376 4.603 30 40 HJEB Oc1ccc(Cl)cc1/C=N/c1ccc(-c2nn3c(C(F)(F)F)nnc3s2)cc1 95471414 VPQAXNWGKLKRLR-GZIVZEMBSA-N 423.807 4.981 30 40 HJEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cccc(Br)c2)S1 408858752 PEBZMZYAMSVBAI-YBEGLDIGSA-N 403.301 4.658 30 40 HJEB N#Cc1ccc(Oc2ccc(N3C(=O)c4ccc(Br)cc4C3=O)cc2)cc1 787709 MEFJLIHNDXNRHR-UHFFFAOYSA-N 419.234 4.914 30 40 HJEB N#CC1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 4357456 GZMCTBGGABNBNJ-SDHSZQHLSA-N 401.469 4.971 30 40 HJEB C=C(Br)Cn1c([C@@H]2CC(=O)N(c3cccc(C)c3)C2)nc2ccccc21 5235742 XQGBYRJTMLLLRI-MRXNPFEDSA-N 410.315 4.774 30 40 HJEB Brc1cc(/C=N/Nc2nc3ccccc3s2)oc1Br 5605071 LEIIMROXTXUEJZ-GIDUJCDVSA-N 401.083 4.860 30 40 HJEB Cc1ccc(-n2c(C)nnc2SCC(=O)c2cn(CCC#N)c3ccccc23)cc1 6820627 NRDMPUSPZOJTIM-UHFFFAOYSA-N 415.522 4.728 30 40 HJEB C=CCn1c(SCC(=O)N(C2=CCCCC2)C2CC2)nnc1-c1ccc(OC)cc1 7442589 PZQFLIIWHLUSDS-UHFFFAOYSA-N 424.570 4.681 30 40 HJEB COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3onc(C)c32)cc1 9576032 IKUVEDXQMAEFRC-XMSQKQJNSA-N 414.461 4.728 30 40 HJEB CCC(NCCc1c(C)[nH]c2ccccc12)=C1C(=O)CC(c2ccccc2)CC1=O 100148049 ZLJNYPIVCLCJJX-UHFFFAOYSA-N 400.522 4.988 30 40 HJEB C#CCOC(=O)/C=C/c1cc(Br)c(OCc2ccccc2C)c(OC)c1 226335292 GJAMYDIDYKCEPJ-MDZDMXLPSA-N 415.283 4.535 30 40 HJEB COc1ccc(/N=C\c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)c(OC)c1 408796076 DHFATWCKOHRUTI-FELJGRNJSA-N 418.493 4.711 30 40 HJEB C#CCOc1ccccc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CCCC2 408924518 JIPBOGLZZXEJOR-YSMPRRRNSA-N 418.518 4.913 30 40 HJEB CCOc1cc(-c2nc3ccccn3c2/N=C/c2ccc(O)c(OC)c2)ccc1O 408972861 GQPZPHXEIXGSLQ-ZVHZXABRSA-N 403.438 4.570 30 40 HJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(C)C)cc1 2066166 SWQJQVIOTDNQDQ-JOCHJYFZSA-N 410.558 4.700 30 40 HJEB CCCOc1ccc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC 4535188 JAAQEESQEJCDPY-UHFFFAOYSA-N 409.526 4.917 30 40 HJEB COc1ccc(/C=N/Nc2ccccc2)cc1Cn1nc(C)c(Br)c1C 4690834 MUEMKDLKNHCZLC-WSDLNYQXSA-N 413.319 4.765 30 40 HJEB COc1ccc(O)c(/C(CCCCCC/C(=N\O)c2cc(OC)ccc2O)=N/O)c1 6181639 OSKUUQXQTSDBBQ-BLVCXSLXSA-N 416.474 4.512 30 40 HJEB Cc1ccc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)cc1F 6653652 CAATYUXBROONQK-UHFFFAOYSA-N 404.470 4.846 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(F)cc2)cc1 8836028 WSFBLUVDSGCYDE-LJQANCHMSA-N 422.481 4.990 30 40 HJEB COc1cc2nc(SCCCC#N)n(CCC3=CCCCC3)c(=O)c2cc1OC 10144129 RMPRTCUMKYKOOH-UHFFFAOYSA-N 413.543 4.700 30 40 HJEB CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 16807406 NMTAUSHAMAUDCS-SUMWQHHRSA-N 409.555 4.861 30 40 HJEB C=CCNc1oc(-c2ccc(COc3ccc(Br)cc3)o2)nc1C#N 33324451 IMPMPGILXPMPEK-UHFFFAOYSA-N 400.232 4.746 30 40 HJEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1OCc1ccc(Cl)cc1 408897053 QBVSXQAIVKZHCX-FOKLQQMPSA-N 412.833 4.677 30 40 HJEB CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)SC1=Nc1cccc(C(=O)O)c1 408961668 UKVAZIJQLQDHDD-KWKLDLJFSA-N 421.522 4.609 30 40 HJEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o1 409036661 LFNWDNDGRKIPGZ-VAPIAZESSA-N 412.261 4.667 30 40 HJEB COC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N 660086 VYPGQUVOIFMFQE-UHFFFAOYSA-N 408.504 4.573 30 40 HJEB COC(=O)CCC(=O)Nc1cc(Cl)c([C@@H](C#N)c2ccc(Cl)cc2)cc1C 1428431 ZTSKUKQYVBFLJJ-INIZCTEOSA-N 405.281 4.849 30 40 HJEB C=CCSc1nnc2c(n1)O[C@@H](c1sccc1C)N(C(C)=O)c1ccccc1-2 2113908 LMSTWMVSYQZMFT-IBGZPJMESA-N 410.524 4.631 30 40 HJEB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)/C=C1\NCCc2cc3c(cc21)OCCCO3 5428321 RSPCGHCVRKADGB-VULIGXMUSA-N 421.537 4.669 30 40 HJEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Cl)c2)c1 8997672 QYAXDWLEDQAAGQ-HXUWFJFHSA-N 420.852 4.527 30 40 HJEB C=C(C)CN(CC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1 12891657 JMMFNBFPCINALK-UHFFFAOYSA-N 419.616 4.707 30 40 HJEB CCOc1c(Br)cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1OC 13135439 VVAHBHUNNQEGFJ-GQCTYLIASA-N 419.271 4.524 30 40 HJEB CC(C)C(=O)Nc1sc(N/N=C/c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1 16753132 RCLKPGXHWPGQLX-CIAFOILYSA-N 409.471 4.759 30 40 HJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1 17836310 QAILPIQGFGEGQK-OAQYLSRUSA-N 418.449 4.555 30 40 HJEB COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1COc1ccc(F)cc1 19840965 VPVLKIXSIUKREC-UHFFFAOYSA-N 403.457 4.808 30 40 HJEB C=CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccc(Cl)cc2)c2cc(C)ccc21 32092732 AVOSYXYQWFYAPY-HSZRJFAPSA-N 418.884 4.645 30 40 HJEB COc1ccc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)c2ccccc23)c(OC)c1OC 104123075 NKINMAASYAVAKC-IBGZPJMESA-N 417.461 4.854 30 40 HJEB CCc1ccccc1NC(=O)COc1ccccc1C=C1C(=O)c2ccccc2C1=O 408574899 FZBHTNNTOCRADU-UHFFFAOYSA-N 411.457 4.729 30 40 HJEB COC(=O)c1ccc(/N=C/c2cc(Br)c(Br)o2)c(C)c1 408952527 LTZLCMCJENJLAN-REZTVBANSA-N 401.054 4.650 30 40 HJEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1cc(C)ccc1C 2620035 PITSBXPHHUJSTK-UHFFFAOYSA-N 411.502 4.774 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2cccs2)no1 8996866 ZOHVEKOXIHPTKD-SFHVURJKSA-N 406.419 4.574 30 40 HJEB N#CCCn1cc(-c2csc(Cc3nnc4n3CCCCC4)n2)c2ccccc21 12554538 DETMTLVFGJROLA-UHFFFAOYSA-N 402.527 4.587 30 40 HJEB COc1ccc(-c2cc(C)nc(SCC(=O)Nc3cc(Cl)ccc3C#N)n2)cc1 14152990 FOTPCGARQWLPEJ-UHFFFAOYSA-N 424.913 4.717 30 40 HJEB C/C(=N\OCC(=O)N1c2ccccc2CC[C@H]1C)c1nc2ccccc2n1C(F)F 22188270 CMECFIMVFWPEEV-BBRAPTODSA-N 412.440 4.540 30 40 HJEB C=CCOc1ccc(C(=O)Nc2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1 32930144 UMADMFFIZUVYRV-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB C#CCN1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3C#N)c3ccccc23)C1=O 409054488 GOBZPXVMYBAFHZ-LPYMAVHISA-N 411.486 4.539 30 40 HJEB CN(C)c1ccc(-n2cccc2/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 409102824 FFECMFPLSXCCFE-ZMOGYAJESA-N 417.391 4.916 30 40 HJEB CC(=O)S[C@H]1CC2=CC(=O)CC[C@@]2(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@]34CCC(=O)O4)[C@H]12 2061000960 LXMSZDCAJNLERA-HGOJMJOHSA-N 416.583 4.852 30 40 HJEB CCN(CC)c1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 4043956 PJEAIAWABXGXHI-XMMPIXPASA-N 422.569 4.987 30 40 HJEB CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 6024723 FKTNEDDSVGBCPD-OAQYLSRUSA-N 402.450 4.637 30 40 HJEB C=CCOc1c(Br)cc(C=C2C(=O)c3ccccc3C2=O)cc1OCC 6339081 HJNYGBLTSDSRJX-UHFFFAOYSA-N 413.267 4.875 30 40 HJEB Cc1nc(SCC(=O)N(Cc2ccccc2)Cc2ccco2)c(C#N)c(C)c1C 7097371 ODSDVNHOCNKGBK-UHFFFAOYSA-N 405.523 4.793 30 40 HJEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccc1)c1ccccc1 8738018 XETVIEMFFOPXLR-DEOSSOPVSA-N 422.484 4.989 30 40 HJEB C=CCOc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)c1 10315179 XPWNGJWFPSETEU-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NC2CCCC2)cc1C 32828807 AUDGYINFMBXNML-OAQYLSRUSA-N 420.538 4.640 30 40 HJEB COc1cccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OCc1ccccc1 33618977 HSPJEMYPGDPLRD-XKZIYDEJSA-N 422.397 4.537 30 40 HJEB COCCN1C(=O)/C(=C/c2ccc(OC(F)F)cc2)S/C1=N/c1ccc(C)cc1 3246576 FDVZHERCZLEJKN-QACXOHACSA-N 418.465 4.847 30 40 HJEB COc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Br)c1OC 9195255 MFBLGCQERHRRLO-DNTJNYDQSA-N 418.118 4.897 30 40 HJEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1ccc(N2CCCC2)o1 9892596 YIMUXHNPLGQVOT-RVDMUPIBSA-N 418.316 4.534 30 40 HJEB N#Cc1nc(-c2cccc3ccccc23)oc1NC[C@@H](c1ccccc1)N1CCOCC1 27750376 OJTSGKQXENDRQP-DEOSSOPVSA-N 424.504 4.852 30 40 HJEB OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 95681738 WVZPXINSJOBSTI-UHFFFAOYSA-N 414.108 4.743 30 40 HJEB in-vitro Cc1cccc(/N=C2/S[C@@H](CC(=O)Nc3cc(Cl)ccc3C)C(=O)N2C)c1 101650873 QWOSCIJKBCYMEE-XGIGFIBQSA-N 401.919 4.547 30 40 HJEB C=CCc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)cc(OC)c1OC 106707284 BXYJSWJGKYVPQD-MOSHPQCFSA-N 409.507 4.977 30 40 HJEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](C(C#N)C#N)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 118920557 QKUGQBYOVUWJNH-HYSRUFNASA-N 422.569 4.976 30 40 HJEB COc1ccc(/N=C\c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)c(OC)c1 408796077 DHFATWCKOHRUTI-JXYIUTTOSA-N 418.493 4.711 30 40 HJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cccn3-c3ccc(OC)cc3)S2)cc1 408950538 GFILXOBGPWPFLU-QNGOZBTKSA-N 403.507 4.940 30 40 HJEB O=C1C[C@H](c2ccco2)c2c(ccc3c2O/C(=C\c2ccccc2OC(F)F)C3=O)O1 524734672 BBPDAIDAXNIQNY-FNHQQPGVSA-N 424.355 4.938 30 40 HJEB CCC[C@H]1SC2=NC(C)=C(C(C)=O)[C@@H](c3c(OC)ccc4ccccc34)N2C1=O 1436889 UEYJWYRYBYSBQX-NQIIRXRSSA-N 408.523 4.866 30 40 HJEB O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1ccc(/C=N/CCc2ccccc2)cc1 3085833 VWJPBBOVDXCBAU-IPEPUNFFSA-N 400.434 4.875 30 40 HJEB C=CCN(C(=O)c1nn(-c2ccccc2)cc1OC)c1nc(-c2ccccc2)cs1 18120847 ZGPBWFZJAPLGMJ-UHFFFAOYSA-N 416.506 4.837 30 40 HJEB CCCN(CCC)Cc1c(O)ccc2c1O/C(=C\c1ccc(OC)c(OC)c1)C2=O 20647646 NINOBWRDCIZEAM-HMAPJEAMSA-N 411.498 4.648 30 40 HJEB N#Cc1c(N)nc(SCc2ccc(Cl)cc2)nc1COc1ccc(F)cc1 223689142 KAFIWVWXGNDQAJ-UHFFFAOYSA-N 400.866 4.594 30 40 HJEB COc1cc(/C=N/OCc2ccccc2C#N)ccc1OCc1ccc([N+](=O)[O-])cc1 408594631 ULSRYZFPPPKDMO-AFUMVMLFSA-N 417.421 4.605 30 40 HJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(C)C 6307547 BBVYLVMYALCBEF-UHFFFAOYSA-N 406.555 4.909 30 40 HJEB CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O 9483656 GDWXOBTUMKNTEP-LJZVVVFJSA-N 407.249 4.940 30 40 HJEB C[C@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1ccc(Cl)cc1Cl 22608255 JLEXHKHZUYZXJH-NXSYQRQQSA-N 417.218 4.872 30 40 HJEB Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCCC(C)C)[nH]c(=O)c32)s1 35449590 DULOEBVEMAGELL-QGZVFWFLSA-N 415.584 4.843 30 40 HJEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)o1 408894700 KRLOOOSFSDJVAE-UNOMPAQXSA-N 421.434 4.755 30 40 HJEB CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O 409037002 WWSWSVLMLYZKFS-UHFFFAOYSA-N 424.497 4.616 30 40 HJEB O=[N+]([O-])c1cc(-c2ccc(/C=N/Nc3ncccc3[N+](=O)[O-])o2)c(Cl)cc1Cl 409101039 OVNLEDFRKCGAMZ-DNTJNYDQSA-N 422.184 4.911 30 40 HJEB COc1ccccc1NC(=O)c1sc(NC(=O)c2ccccc2C)c(C#N)c1C 838367 FMQJCSAYZFGWOA-UHFFFAOYSA-N 405.479 4.750 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)cc1OC 2107954 OSTJZRGLHCUKBQ-UUYOSTAYSA-N 420.392 4.678 30 40 HJEB biogenic COc1ccc(/C=N/N2C=Nc3c([nH]c4ccccc34)C2)cc1COc1ccccn1 2305103 KZLRMSLQLMRITK-UVHMKAGCSA-N 411.465 4.660 30 40 HJEB CCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccccc1 2420200 CUYXMIHAZSRJIB-JVWAILMASA-N 424.508 4.757 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(Br)cc1 3641103 LRCCWQFESXSEFI-GOSISDBHSA-N 424.294 4.581 30 40 HJEB CCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccc(C#N)cc3)sc2c1 5265152 CXCPFQDUUNJYDK-UHFFFAOYSA-N 414.490 4.809 30 40 HJEB COc1cc2c(cc1OC)C1=C[C@H](c3ccc(F)cc3)C3=C(CCCC3=O)N1CC2 5482759 SOXDRHGPSXHPGU-LJQANCHMSA-N 405.469 4.846 30 40 HJEB CCc1ccc(N2N=C(C)/C(=C\c3cc(Cl)c(OCC#N)c(OC)c3)C2=O)cc1 5719383 WVTFITRJWVMZAZ-WOJGMQOQSA-N 409.873 4.619 30 40 HJEB COC(=O)c1ccc(Nc2nc(SC)nc(-c3ccc(Cl)cc3)c2C#N)cc1 19794121 NPYWWZVYWJJIMZ-UHFFFAOYSA-N 410.886 4.921 30 40 HJEB C=CCNC(=S)NCc1c(Cl)cccc1O[C@@H]1C[C@]2(C(C)C)CC[C@]1(C)O2 100941333 XLRVJAYDQBPAOZ-GIVPXCGWSA-N 408.995 4.605 30 40 HJEB CCCc1nn(-c2nc3ccccc3s2)c(O)c1/C=N/Cc1ccc(OC)cc1 103342145 HSQPHDYBSOOOQY-OEAKJJBVSA-N 406.511 4.768 30 40 HJEB C#C[C@@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](OC(C)=O)CC[C@@H]34)[C@@]2(C)C[C@@H]1OC(C)=O 118915149 BANSTEIUNHFJQD-URQAOTLYSA-N 400.559 4.752 30 40 HJEB C=CCN(c1ccc(C(=O)Nc2cccc(C)c2C)cc1)S(=O)(=O)c1ccccc1 224370703 AUFIBSCVXDXHMZ-UHFFFAOYSA-N 420.534 4.937 30 40 HJEB C[C@@H]1C[C@@H](C)CN(c2ccc([N+](=O)[O-])cc2C(=O)n2cc(C#N)c3ccccc32)C1 226362809 KJCFMNYNKHHTDT-HZPDHXFCSA-N 402.454 4.592 30 40 HJEB CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2OC)C[C@H]1c1ccc(F)c(Cl)c1 1554503301 XYULVAXKSJSLBJ-HRAATJIYSA-N 402.849 4.807 30 40 HJEB N#CC(C#N)=c1ccc2c(c1)N1C3=C(CCCC3)[C@@H](c3ccccc3)[C@H]3CCCC[C@@]31N=2 4765316 GCAYKRDFPMWOOZ-QPVYNBJUSA-N 418.544 4.836 30 40 HJEB COc1ccc(/C=C2\S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)cc1OC 5376483 ANKLWMXYQGVQPQ-SXGWCWSVSA-N 408.401 4.614 30 40 HJEB CN1CCN(/N=C/c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)CC1 5578524 ANGRLOSXOUVOKZ-BQPWUNEISA-N 423.564 4.624 30 40 HJEB COc1cc(C#N)ccc1OCC(=O)N(Cc1ccco1)C12CC3CC(CC(C3)C1)C2 5629611 ZREWSRUKZDYLTM-UHFFFAOYSA-N 420.509 4.536 30 40 HJEB Cc1ccnc(S/C(=N/c2cc([N+](=O)[O-])ccc2C)c2ccc([N+](=O)[O-])cc2)n1 5746813 UPNTZWLOCDPYFM-RELWKKBWSA-N 409.427 4.780 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)no1 5800538 FSCWRMDCZOYEJL-NRFANRHFSA-N 402.450 4.889 30 40 HJEB CN(C)[C@H](CNC(=O)c1ccccc1Sc1ccccc1C#N)Cc1ccccc1 7983190 SQOKCOZFXBFIFN-NRFANRHFSA-N 415.562 4.612 30 40 HJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1 9360884 BOLMPVWCQYIQPE-GOSISDBHSA-N 420.292 4.608 30 40 HJEB N#CC1(C#N)[C@H](c2cccnc2)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@H]21 13479749 KTXZSMKBHZIRLJ-VXNXHJTFSA-N 420.447 4.505 30 40 HJEB C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1ccc(Cl)cc1 13845421 AMXBJJMYVMLZQP-UHFFFAOYSA-N 401.919 4.997 30 40 HJEB CN1/C(=C\C(=O)COC(=O)Cc2ccc(Cl)cc2Cl)C(C)(C)c2ccccc21 17993306 JCMQBFOHNGZTMK-NDENLUEZSA-N 418.320 4.960 30 40 HJEB O=C(Nc1ccc(F)c(F)c1F)c1cnn(-c2ccccc2F)c1C(F)(F)F 40058525 XHRQXPFKAWVMOI-UHFFFAOYSA-N 403.257 4.700 30 40 HJEB CS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3F)s2)cc1 58407605 KVRXBBWBQWRZRQ-ZRDIBKRKSA-N 401.484 4.822 30 40 HJEB CCOC(=O)c1ccc(/N=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)cc1 100216227 HHMJAVZVFSLNKS-YSMPRRRNSA-N 420.440 4.771 30 40 HJEB CC1=CC(=O)/C(=C2/C[C@@H](c3cn(C4CCCC4)nc3C)Nc3ccccc3N2)C(=O)O1 102444848 BMCJIOJAAKDZOG-SSRRSSPNSA-N 418.497 4.559 30 40 HJEB C=C(C)COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1 224563904 LZDXKJZMFBQWJN-UHFFFAOYSA-N 422.506 4.695 30 40 HJEB Cc1ccc(C)c(NC(=O)COc2ccccc2C=C2C(=O)c3ccccc3C2=O)c1 408575572 MQYPERUSPMYQIO-UHFFFAOYSA-N 411.457 4.784 30 40 HJEB C=CCc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(OC)c1OCC 409067167 PKBCQIDPBZTJAI-UHFFFAOYSA-N 421.537 4.866 30 40 HJEB COc1ccc(Nc2oc(COc3ccc(Br)cc3)nc2C#N)cc1 934600 XXTDWKAGZIYJOE-UHFFFAOYSA-N 400.232 4.640 30 40 HJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 2190450 QHWBLCIELJNWTB-LJQANCHMSA-N 405.585 4.648 30 40 HJEB CCN(CC)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1 5139400 LEGWLJGBFZBZSC-OCOZRVBESA-N 405.418 4.558 30 40 HJEB in-vitro C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(F)cc2)c1NC(=O)c1ccccc1 12389262 MDPZGRCUDRGGMQ-UHFFFAOYSA-N 412.486 4.515 30 40 HJEB C/C(=N\Oc1cc(NC(=O)COc2ccccc2C)cc([N+](=O)[O-])c1)c1ccccc1 12846456 CZVMTEPJOOYUPM-KOEQRZSOSA-N 419.437 4.724 30 40 HJEB Cc1cc(CSc2nc(N)c(-c3nc(-c4ccccc4)cs3)cc2C#N)no1 14084418 PXFVOCBJRNWVIR-UHFFFAOYSA-N 405.508 4.915 30 40 HJEB C=CCn1c2cc(C)sc2c2cnn(CC[C@@H](C)NCCc3ccccc3)c(=O)c21 19126000 XIVYXDOIHNLIRE-QGZVFWFLSA-N 420.582 4.518 30 40 HJEB C/N=C1/S/C(=C\c2ccc(OCc3ccc4ccccc4c3)c(OC)c2)C(=O)N1C 408850521 BIOXCTWCCHKBSU-FRODBLILSA-N 418.518 4.959 30 40 HJEB Cc1c2ccccc2c(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c2ccccc12 408998412 JARALBBVQDKWDO-MZJWZYIUSA-N 415.472 4.513 30 40 HJEB CCN1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N/c1ccc(OC)cc1 409237239 IUABDBSAIMKODL-WZOFUNJYSA-N 417.874 4.881 30 40 HJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(C)[nH]c3C)cc12 409307227 RZKILWWNXWRIQX-UHFFFAOYSA-N 412.449 4.645 30 40 HJEB CCCCOc1ccccc1/C=N/N=C1/NC(=O)[C@@H](Cc2ccc(C)c(C)c2)S1 2670979 VGWVJAIUZPSTIV-MNQDVBFDSA-N 409.555 4.647 30 40 HJEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(OCC)cc2)C1=O 4561990 ZVBJSIIPKZDISC-RGEXLXHISA-N 409.507 4.937 30 40 HJEB CN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(Cl)c1 4653968 UBBYNBQXHGFSKE-YUCJCZDXSA-N 408.310 4.584 30 40 HJEB Cc1c(OCC(=O)OC(C)(C)C)ccc2c1O/C(=C/c1cn(C)c3ccccc13)C2=O 9423072 OAEGAMQEVBUYDT-CIAFOILYSA-N 419.477 4.823 30 40 HJEB CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 9483140 UAIUOTRPGSRUSP-QHCPKHFHSA-N 423.944 4.702 30 40 HJEB COc1ccc(/C=N/N=C2/S[C@H](C)C(=O)N2Cc2cccc3ccccc23)cc1 13598131 VWXCDUOXEPICLJ-YSZAJZJBSA-N 403.507 4.702 30 40 HJEB COc1ccc(/C=C2/CSC/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1OC 31719237 SXZBYUVSZLNKJM-XFQWXJFMSA-N 412.507 4.504 30 40 HJEB CSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2ccc(Cl)cc2)o1 36611340 DFDZLBXXYBNSGJ-SRZZPIQSSA-N 414.874 4.968 30 40 HJEB F/C(=C(/F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)I 95682059 BJZGOHYMGKSXBU-OWOJBTEDSA-N 407.948 4.998 30 40 HJEB C#CCOC(=O)c1cc(Br)c(OCc2ccccc2Cl)c(OCC)c1 216832186 ZIMHWORGDVHBRW-UHFFFAOYSA-N 423.690 4.870 30 40 HJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)cc1 408907007 FXPJBHANHIFEIZ-ZSICUCBDSA-N 424.522 4.561 30 40 HJEB N#Cc1ccc(COc2ccccc2/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1 409042499 XSQDPCIJYSNHKQ-YPXUMCKCSA-N 419.300 4.851 30 40 HJEB Cc1cc(N2CCCC2)ccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409408975 ZZKOARXGTAQNCG-UHFFFAOYSA-N 408.505 4.854 30 40 HJEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1N/N=C/c1cccc2nccnc12 5461429 BOWFTLZOVWJJHZ-CCVNUDIWSA-N 405.465 4.619 30 40 HJEB C=CCOc1ccc(/C=C2\S/C(=N\c3ccc(N(CC)CC)cc3)NC2=O)cc1 6869788 DDGZDBSGOHZLNH-PGMHBOJBSA-N 407.539 4.989 30 40 HJEB C=CCc1ccccc1OCCn1c([C@H]2CC(=O)N(C(C)(C)C)C2)nc2ccccc21 7425170 JAHHENNBMZMVEN-FQEVSTJZSA-N 417.553 4.958 30 40 HJEB COc1ccccc1C(=O)Oc1ccc(C(=O)/C=C\c2ccc(N(C)C)cc2)cc1 13406628 PZZCTGNRXDZCOX-YVLHZVERSA-N 401.462 4.877 30 40 HJEB COc1cccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)c1O 13810445 VXSCZQQBEQQXEJ-YSURURNPSA-N 422.794 4.976 30 40 HJEB C=CCn1c(C2CC2)nn(CN2CCC(c3nc4ccccc4s3)CC2)c1=S 14230936 XVYNKLUGFTXBBZ-UHFFFAOYSA-N 411.600 4.924 30 40 HJEB O=C(/C(=C(\S)Nc1ccc(OC(F)F)cc1)[n+]1ccccc1)c1cccs1 15981404 SOGBWCDJAYLESE-UHFFFAOYSA-O 405.471 4.688 30 40 HJEB Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C)nn2[C@H]3c2cc(F)cc(F)c2)cc1 18222433 HRUNBBBVXULVRB-QRQCRPRQSA-N 406.436 4.589 30 40 HJEB COc1cc(OC)c(/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)c(OC)c1 33293482 CHXAWGOGMJGSNW-VCHYOVAHSA-N 418.902 4.566 30 40 HJEB C(=N/n1c(-c2ccccc2)cs/c1=N/C[C@@H]1CCCO1)\c1c[nH]c2ccccc12 103371055 PEZUSOBDZCXPIL-HLGOEUBRSA-N 402.523 4.660 30 40 HJEB N#C[C@@H](NC(=O)c1ccccc1OCc1ccncc1)c1cccc(C(F)(F)F)c1 535070032 UFAHQFUXCATRSN-LJQANCHMSA-N 411.383 4.674 30 40 HJEB C#C[C@H]1CCCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 1557238180 GYKDKRKUSYVEKN-AWEZNQCLSA-N 413.399 4.702 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2)nc2scc(-c3ccco3)c2c1=O 1465334 ADEMKNDLJWGLFF-UHFFFAOYSA-N 423.519 4.635 30 40 HJEB N#Cc1c(Cl)nc(N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(Cl)c1Cl 4413702 KRFCWRAQVHSAMH-PTXOJBNSSA-N 405.028 4.921 30 40 HJEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)c2C#N)C1 5881021 CBQWZNPOKWPPET-BIPYJSMBSA-N 415.971 4.924 30 40 HJEB O=C1/C(=C/c2ccc(O)cc2)S/C(=N\c2ccc(O)cc2)N1c1ccc(O)cc1 16755508 XHFXWWQUDBTSAJ-JDJFWADASA-N 404.447 4.612 30 40 HJEB C=CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccccc3Br)oc12 73641817 TXXQPXCGTKJEQK-UHFFFAOYSA-N 403.188 4.508 30 40 HJEB C[C@@H]1CC[C@@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C=O)N2C1 118936282 LHZGBHHAQLAXEG-WQTXETNISA-N 411.630 4.834 30 40 HJEB C=CCOc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)cc1 223750844 XVTMEJHZOXDEJK-JWGURIENSA-N 402.450 4.562 30 40 HJEB C=CCc1cc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)ccc1O 408742385 QTUYJFXWRTWEGP-YVLHZVERSA-N 415.312 4.775 30 40 HJEB CCN1C(=O)/C(=C\c2cc(Cl)cc(OC)c2O)S/C1=N/c1ccc(OC)cc1 409239984 PCJFSMJKRLVMAY-OPZVMXLVSA-N 418.902 4.687 30 40 HJEB COc1ccc(NC(=O)[C@H](C#N)Cc2cc3ccc(C)cc3nc2Cl)c(OC)c1 883048 AEYRKSWJFMRVLA-INIZCTEOSA-N 409.873 4.535 30 40 HJEB CCc1ccc(/N=C2/S[C@@H](CC(=O)Nc3cc(Cl)ccc3C)C(=O)N2C)cc1 4690443 NELHSPAQXCQLLP-MLSMKVKPSA-N 415.946 4.801 30 40 HJEB CSc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1 4944112 OWZQPDXHJUMQPV-JLCFBVMHSA-N 419.550 4.656 30 40 HJEB CCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N(CC)Cc1ccccc1 6429152 WSYQHCIGIQWTHQ-LJQANCHMSA-N 402.498 4.607 30 40 HJEB Clc1cccc(Cl)c1CN/N=C/c1ccc(I)cc1 9195786 RQKOAUQCHFUWKV-QGMBQPNBSA-N 405.066 4.722 30 40 HJEB Cc1cccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C)nn2[C@H]3c2cc(F)cc(F)c2)c1 18222440 UOKMLRRJXCYBRS-QRQCRPRQSA-N 406.436 4.589 30 40 HJEB N#Cc1nc(-c2cccc(F)c2)oc1N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 36370076 OIWQJGPNXMRMRG-TWRVUUBYSA-N 418.516 4.752 30 40 HJEB biogenic CCOP(=O)(OCC)c1nc(-c2ccccc2)oc1N/N=C\c1ccc(C)cc1 72414669 QIGCWVKOGGAFGK-JCMHNJIXSA-N 413.414 4.987 30 40 HJEB COc1cc2nc(SCCCC#N)n(C3CCCCCC3)c(=N)c2cc1OC 100330748 FRFXLMHHOZWWMO-UHFFFAOYSA-N 400.548 4.824 30 40 HJEB C=CCc1cc(/C=C/C(=O)O)cc(OC)c1OCc1ccc(Br)cc1 226361120 MHASNENOVUPJAU-JXMROGBWSA-N 403.272 4.863 30 40 HJEB CCCCCCCc1nnc(SCC(=O)Nc2ccc(OCC)cc2)n1CC 408560218 FBNSEYXGOYWLBA-UHFFFAOYSA-N 404.580 4.940 30 40 HJEB Cc1cc(C(=O)N[C@H](C)c2ccc(-c3cccc(C#N)c3)cc2)ccc1N1CCNC1=O 611791369 JORYHLKXYNSPKA-GOSISDBHSA-N 424.504 4.554 30 40 HJEB C=C(C)CSc1nnc2c3c4c(sc3nc(SC)n12)CO[C@H](C(C)C)C4 1241852 RMDCWUIGQPFGAJ-LBPRGKRZSA-N 406.602 4.826 30 40 HJEB COc1ccc2c(c1)O[C@H](C)C/C2=N/OC(=O)C(c1ccccc1)c1ccccc1 5559681 IUFWXQKVKBAVMM-LYYOGKFUSA-N 401.462 4.946 30 40 HJEB COc1cccc([C@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)c1 9483463 SEDQHLXGOFSLJO-OPAMFIHVSA-N 402.450 4.655 30 40 HJEB O=C(c1ccc(I)cc1)N1CCCS/C1=N\c1ccccc1 15911715 FKSLXBGVUOLRJR-ZPHPHTNESA-N 422.291 4.558 30 40 HJEB CCOC(=O)c1sc(NC(=O)c2cc(Cl)cc(Cl)c2OC)c(C#N)c1C 17089462 FWSRLUKQFKUASD-UHFFFAOYSA-N 413.282 4.673 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(Cl)cc1 19972776 QSMKUCGHENPPSQ-VBKZILBWSA-N 413.926 4.936 30 40 HJEB CN(C)[C@@H](CNC(=O)c1ccccc1Sc1ccccc1C#N)c1ccccc1 32037026 DEVYSZDOPHPYMU-NRFANRHFSA-N 401.535 4.742 30 40 HJEB CCOc1ccc(/C=C2\S/C(=N/c3cc(Cl)ccc3C)NC2=O)cc1OC 59224260 FVJGEGQCQYIDOD-ZDLGFXPLSA-N 402.903 4.947 30 40 HJEB C=CCOc1ccc(C(=O)Nc2cccc(I)c2)cc1OCC 408533082 PRGIAMVIUUGOHR-UHFFFAOYSA-N 423.250 4.507 30 40 HJEB CCOc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccccc3)c(OC)c2)cc1 409199307 CEYIVUSCWFYZIL-XQNSMLJCSA-N 411.479 4.612 30 40 HJEB CCN(CC)c1ccc(C(NC(=O)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 2052691 HQJRGUIQLHULBN-UHFFFAOYSA-N 410.280 4.531 30 40 HJEB Cc1ccc(/N=C/N(c2ccc(C)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 5698526 MQVLUPJQZHIYRS-PXLXIMEGSA-N 409.467 4.767 30 40 HJEB N#Cc1c(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)sc2c1CCC2 9712218 NIZKSPKGTQLFNY-AWEZNQCLSA-N 422.579 4.536 30 40 HJEB C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)CC(=O)Nc1sccc1C#N 11087943 JHNJBRNIKXXRAR-INIZCTEOSA-N 418.522 4.504 30 40 HJEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1nnc(SCc2ccccc2)s1 19683612 KYFBNMVLGUFFTC-UHFFFAOYSA-N 421.507 4.647 30 40 HJEB CC(=O)c1cc(C#N)c(SCCCC(=O)c2ccc(Br)cc2)nc1C 25061519 OYJIEXGHBDVCQP-UHFFFAOYSA-N 417.328 4.982 30 40 HJEB CCOC(=O)/C(=C/NC(=S)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 104302091 SMSVSGFLSIBMMK-SDNWHVSQSA-N 423.321 4.610 30 40 HJEB CC(C)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1 409060836 WJZKPUDLKVPPJE-AUEHGNIOSA-N 410.495 4.653 30 40 HJEB COC(=O)c1cccc(/N=C\c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)c1 409394119 VXJREBVSPMTMJN-MXAYSNPKSA-N 416.433 4.606 30 40 HJEB Cc1ccsc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531100039 SQPBCJWFOLEDNM-JMIUGGIZSA-N 404.333 4.709 30 40 HJEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC(C)(C)CC)c1 3318169 STCBJXJYAXGPGY-UHFFFAOYSA-N 420.962 4.640 30 40 HJEB COc1ccccc1/C=C1\Oc2c(ccc(O)c2CN(C)Cc2ccccc2)C1=O 13554251 RYKZMSUEUGNRBU-UCQKPKSFSA-N 401.462 4.649 30 40 HJEB Cc1occc1-c1nnc(S[C@@H](C)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)o1 22132711 CUIXGKLFZMSDCZ-BXUJETTOSA-N 409.511 4.999 30 40 HJEB COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1Cl 36615158 MFRKKFCCNISVQN-OAQYLSRUSA-N 415.917 4.802 30 40 HJEB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=Nc4ccc(C)cc4)NC3=O)o2)cc1 408960546 GSTCMWRZCCRAMQ-DEDYPNTBSA-N 418.474 4.933 30 40 HJEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C/c2cccc(OC)c2)C1=O 2898922 FLJGRLSNUYNPGI-SFQUDFHCSA-N 415.898 4.892 30 40 HJEB COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O 5218225 FIAVQJGHLKOXFX-ZGWJWYQGSA-N 400.430 4.910 30 40 HJEB CCCC[C@H]1S/C(=N\c2ccccc2)[C@H](S(=O)(=O)c2ccc(C)cc2)C1=O 6053427 PRKFSGBGRQKQJB-BXQLPYTCSA-N 401.553 4.742 30 40 HJEB N#Cc1c(NC(=O)COC(=O)c2cccc(C(F)(F)F)c2)sc2c1CCCCC2 9403233 XRZUTKHNGULDCS-UHFFFAOYSA-N 422.428 4.703 30 40 HJEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1 9436381 NYCMALRZWHQCQU-OAQYLSRUSA-N 402.450 4.577 30 40 HJEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3ncccn3)c2C#N)C1 10861154 KSZHNUJYWUPNPA-CYBMUJFWSA-N 400.573 4.682 30 40 HJEB CCCC(CCC)=N/N=C1/NC(=O)[C@@H](CC(=O)Nc2cccc3ccccc23)S1 18077941 DFBYXCDKDIOYTQ-LJQANCHMSA-N 410.543 4.712 30 40 HJEB Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)Cc1ccc(-c2ccc(Cl)cc2)o1 36723080 OQEVOGSUFMYWLQ-UHFFFAOYSA-N 424.932 4.918 30 40 HJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2cccc3ccccc23)cc1 104750718 UEHLTPOYJYQMPQ-CNRRKMKXSA-N 422.484 4.560 30 40 HJEB C=CCOc1ccccc1/C=C1\SC(=S)N(c2ccc(C)c(C(=O)O)c2)C1=O 5373773 SPHHSDKZACQFKO-WQRHYEAKSA-N 411.504 4.664 30 40 HJEB C[C@H]1CCCCN1Cc1c(O)ccc2c1O/C(=C\c1cn(C)c3ccccc13)C2=O 28182452 OFZIQMLPDKGXPI-YOBACFSGSA-N 402.494 4.875 30 40 HJEB CCN1C(=O)/C(=C\c2c(C)[nH]c3ccccc23)S/C1=N\c1cccc(C(=O)O)c1 38183569 XISQPJHGHAGPNG-RVFNTIOESA-N 405.479 4.798 30 40 HJEB CCCC(=O)Nc1ccc(/N=C/c2cccc(OCC(=O)N3CCCCC3)c2)cc1 100384314 JYRSGPNTGREKNI-KOEQRZSOSA-N 407.514 4.567 30 40 HJEB N#Cc1c(Cl)c(Cl)c2nnc(-c3ccc(Br)cc3)n2c1Cl 712627 JRVFTZOQBIHIEK-UHFFFAOYSA-N 402.466 4.991 30 40 HJEB N#Cc1cccc(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c1 3370246 MGWXDCCNLAIUOS-UHFFFAOYSA-N 402.504 4.961 30 40 HJEB CSc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3cc(N)cc(N)c3)cc2)cc1 4905186 AOLVLAVTAYTIOT-NYYWCZLTSA-N 403.507 4.721 30 40 HJEB COc1ccc(OC)c(/C=C2\S/C(=N\c3ccc(Cl)c(Cl)c3)NC2=O)c1 5376468 YXJFVGLRRUTVNC-PXNMLYILSA-N 409.294 4.902 30 40 HJEB COc1cc(C#N)ccc1O[C@@H](C)C(=O)N(Cc1ccccc1)Cc1ccccc1 5629799 NITMDGTVWHKGCH-IBGZPJMESA-N 400.478 4.563 30 40 HJEB C=CCOc1ccc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)cc1 17194905 JBBFCNOHQWBMEK-ATVHPVEESA-N 415.312 4.906 30 40 HJEB Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc3c(c2)OCO3)cc1 18197131 INRYPVHGVIGHOF-QHCPKHFHSA-N 413.477 4.782 30 40 HJEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@H]1c1ccc(CC)cc1 97104925 KAZWEUZOVIZPCS-XUZZJYLKSA-N 408.494 4.586 30 40 HJEB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/c1nc2ccccc2s1 100628273 VKGULPVTLUMLDL-NPNYCVGBSA-N 424.551 4.585 30 40 HJEB O=C(O)c1ccc(-n2cccc2/C=N\c2ccccc2I)cc1 409233209 DGTSNLRMBJMYRL-NDENLUEZSA-N 416.218 4.531 30 40 HJEB C=CCn1c(COc2ccccc2OC)nnc1SCc1ccccc1Cl 409342608 FUIDDSAMVJUIER-UHFFFAOYSA-N 401.919 4.997 30 40 HJEB O=C(C[n+]1cc(Br)cc(Br)c1)c1ccc2ccccc2c1 1595159 FYXMRXSIKLEMGV-UHFFFAOYSA-N 406.097 4.535 30 40 HJEB CSc1cc(Cl)c(C)cc1S(=O)(=O)/N=C(\O)Nc1ccc(Cl)cc1 1857854 STQQHZQEPYBXLF-UHFFFAOYSA-N 405.328 4.739 30 40 HJEB COCCCN1C(=O)/C(=C\c2ccc(N3CCCC3)cc2)S/C1=N\c1ccccc1 4514354 DGGBNESHZJHTAC-KEOPVFRESA-N 421.566 4.927 30 40 HJEB O=C(/C=C/c1cc2c(cc1Br)OCO2)c1ccc(Br)cc1 4904655 VAFHHFAXOAINMC-ZZXKWVIFSA-N 410.061 4.836 30 40 HJEB Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(C(=O)c1cccs1)[C@H]1CCCCN21 5936113 IDMGGRDKWDCZOA-NFBKMPQASA-N 402.523 4.550 30 40 HJEB COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2nc(-c3cccc(Cl)c3)nn21 6732514 MOHGWDLFJYBVFC-FQEVSTJZSA-N 406.873 4.629 30 40 HJEB C[C@H](OC(=O)c1ccccc1-c1ccccc1C#N)C(=O)Nc1c(F)cccc1F 8176480 IJGZHGWXVRBMGG-AWEZNQCLSA-N 406.388 4.687 30 40 HJEB O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1 13301122 HDLPUDIYNUQKBC-QPSGOUHRSA-N 420.250 4.569 30 40 HJEB CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 19315115 AOTAPFQWUZIGPJ-OAQYLSRUSA-N 424.497 4.685 30 40 HJEB COc1ccc(NC(=S)NCCCNc2nc3c(C)c(C)ccc3cc2C#N)cc1 35291967 NILUDTLTQHTUPS-UHFFFAOYSA-N 419.554 4.521 30 40 HJEB C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)c1 223950982 AMPSGOKBKHDXSA-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB COc1cc(/C=N\c2ccc([N+](=O)[O-])cc2)ccc1OCc1cccc(C(=O)O)c1 408851359 BVYGTLYFTBOOTK-QRVIBDJDSA-N 406.394 4.631 30 40 HJEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1cccnc1)c1ccc(Cl)cc1 409185595 NBOHHCUBVPIQBO-NWJFTTBMSA-N 404.901 4.502 30 40 HJEB CCCCCCCOC(=O)c1c(N)n(-c2ccc(O)cc2)c2nc3ccccc3nc12 1874516 UIUCCJILTXMYEM-UHFFFAOYSA-N 418.497 4.989 30 40 HJEB COc1cc(/C=N/n2cn[nH]c2=S)ccc1OCc1c(Cl)cccc1Cl 5483411 SKTJBCDAEABRBX-ODCIPOBUSA-N 409.298 4.717 30 40 HJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1 8996942 QCVOFMOOHNTACV-OAQYLSRUSA-N 418.449 4.555 30 40 HJEB COc1ccc(C2=NN([C@H](C#N)c3cccc(OC)c3O)[C@@H](c3ccccc3)C2)cc1 13897084 SWVGDDFZYUUEOJ-DHIUTWEWSA-N 413.477 4.825 30 40 HJEB N#Cc1nc(-c2ccccc2[N+](=O)[O-])oc1NC[C@@H](c1cccs1)N1CCCCC1 40374009 IYISLOZKMLGQRQ-SFHVURJKSA-N 423.498 4.822 30 40 HJEB Cc1ccccc1COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408891288 ODAGDFQHRRBLLV-LPYMAVHISA-N 406.398 4.836 30 40 HJEB COC(=O)c1ccc(C)c(/N=C/c2ccccc2OCc2ccc(C(=O)O)cc2)c1 408960602 NDPGEKBWAHSQSQ-AFUMVMLFSA-N 403.434 4.809 30 40 HJEB CO/N=C(/CS(=O)(=O)Cc1ccccc1Cl)c1ccc(Cl)cc1Cl 1382740 GZUJTINYQUYPAL-SILNSSARSA-N 406.718 4.612 30 40 HJEB Cc1cccc(/C=N/n2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)c1 2445641 IPPMNIJKYJJDDB-JFLMPSFJSA-N 420.476 4.610 30 40 HJEB N#Cc1ccc(CSc2nnc(NC(=O)c3ccc4ccccc4n3)s2)cc1 3450454 OMQVRNFUTAGITQ-UHFFFAOYSA-N 403.492 4.503 30 40 HJEB COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccc(C)cc4)ccc3C2=O)c1 12862403 DFUIKGZXTFJRQR-QRVIBDJDSA-N 416.429 4.848 30 40 HJEB biogenic CC1=C(C(=O)CC(=O)C(=O)Nc2ccccc2C(F)(F)F)Sc2ccccc2N1 102939835 QSLYFLOUBRBPPU-UHFFFAOYSA-N 420.412 4.622 30 40 HJEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 224954154 VCVYVMRPTZKIFV-UHFFFAOYSA-N 405.825 4.749 30 40 HJEB C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1cc2ccccc2o1 409331627 OSFBYKRSGRBXRY-MRXNPFEDSA-N 418.522 4.847 30 40 HJEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1 2703849 AHQCSYHWTHBRSS-QFIPXVFZSA-N 410.429 4.503 30 40 HJEB C=CCN1C(=O)N(c2ccc(C)cc2)[C@H](N(O)C(=O)Nc2ccc(C)cc2)C1(C)C 4732474 MEXXPZFAISZLQM-HXUWFJFHSA-N 408.502 4.759 30 40 HJEB COc1cccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3O)n2)c1O 4763525 IEAHOXKVVWETGN-MFKUBSTISA-N 412.449 4.676 30 40 HJEB CSc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1 4944114 OWZQPDXHJUMQPV-PEBXRYMYSA-N 419.550 4.656 30 40 HJEB CCOc1cc(C#N)ccc1OCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 12815744 SDTVYPKQXDOFCP-NRFANRHFSA-N 414.461 4.503 30 40 HJEB COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccccc3)C4)C2=O)cc1 20623366 KQBKVXAZWAHHEM-FMCGGJTJSA-N 413.473 4.972 30 40 HJEB Cc1ccc2nc(CSc3nc(C)c(C(=O)Nc4ccccc4)cc3C#N)cn2c1 31742527 YMTLURFCDJIIRM-UHFFFAOYSA-N 413.506 4.762 30 40 HJEB C=CCNC(=O)C1(Cc2ccccc2-c2ccccc2C)CCN(C(=O)CC)CC1 72345146 VLTKXVIZVADTEY-UHFFFAOYSA-N 404.554 4.526 30 40 HJEB CCCCCCCc1c(O)nc(SCCN(CC)CC)n(-c2ccccc2)c1=O 97951706 IVHNULTYYYWAPC-UHFFFAOYSA-N 417.619 4.885 30 40 HJEB COC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100043340 RJTDDBAPCSPXHO-UHFFFAOYSA-N 406.138 4.678 30 40 HJEB in-vitro CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc([N+](=O)[O-])c1 102102886 WFKKVEJRJIZMSP-LJQANCHMSA-N 400.434 4.532 30 40 HJEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1 102613469 NYYWVMHTTASMJW-JBCNATCCSA-N 419.864 4.975 30 40 HJEB CCN(CC)c1ccc(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cn3)c2C)cc1 408749158 DWFJJELXYYIWQS-OYKKKHCWSA-N 406.490 4.690 30 40 HJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(Cl)c1 409286207 ZGNALSYZHUMQPN-UHFFFAOYSA-N 420.694 4.524 30 40 HJEB Cc1ccc(COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2Cl)cc1 409362827 GSRLTCXHDKLDQC-UHFFFAOYSA-N 419.868 4.525 30 40 HJEB Fc1cccc(/C=N/Nc2nc(NCc3ccccc3)nc(Nc3ccccc3)n2)c1 4180829 PEQCOFCOHCSWRE-WGOQTCKBSA-N 413.460 4.812 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccc(O)cc3)nn1[C@@H]2c1ccccc1Cl 4279870 ZMKBFYCMNLUMNQ-HXUWFJFHSA-N 420.900 4.962 30 40 HJEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1c1ccccc1 6381797 QZDRHXKBJFCAKU-OAQYLSRUSA-N 403.409 4.617 30 40 HJEB CCCCCCCCCCn1c(SCCCCC)nc2c1c(=O)[nH]c(=O)n2C 8426359 AVNDRJXVSKXOCL-UHFFFAOYSA-N 408.612 4.846 30 40 HJEB C[C@@H]1CCCN(CN2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)C1 12436567 LPRKJRQPJHJQEV-VDTAOSLHSA-N 401.432 4.862 30 40 HJEB N#CCCN(CCC#N)Cn1nc(Cc2cccs2)n(C2CCCCC2)c1=S 14234368 CAINTIPSYGKCRM-UHFFFAOYSA-N 414.604 4.658 30 40 HJEB C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)SC1=S 16138337 TVCMCZGSXMZVRY-SFQUDFHCSA-N 415.923 4.946 30 40 HJEB N#Cc1c(SCc2cn3cccnc3n2)nc(-c2cccs2)c2c1CCCC2 16430683 CLLSIHRDESEGLM-UHFFFAOYSA-N 403.536 4.896 30 40 HJEB Cc1cccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)c1 16956746 RUZHKBOHBRRVBF-UHFFFAOYSA-O 401.317 4.643 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccnc1 19848613 DLUAXWKOWKVCSL-VGSWGCGISA-N 422.912 4.660 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1Cl 19867187 ORXXVDIOZMNKTL-KSFYIVLOSA-N 407.897 4.875 30 40 HJEB CCc1ccc(C(=O)N2CCCN(c3nc4cc(C)cc(C)c4cc3C#N)CC2)cc1 20151545 IYQXKCSFWYBAME-UHFFFAOYSA-N 412.537 4.638 30 40 HJEB N#Cc1c(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)sc2c1CCCCC2 36740914 REDNMANJKGQENL-UHFFFAOYSA-N 418.444 4.896 30 40 HJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102861207 WFZRMFGPIPZUKM-MRJHHRETSA-N 418.880 4.665 30 40 HJEB C#CCOc1c(Br)cc(CNc2ccc(F)cc2)cc1Br 409207730 YLFOHHLHPWGPCK-UHFFFAOYSA-N 413.084 4.975 30 40 HJEB CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409278006 CGESVWRIQFKGGY-UHFFFAOYSA-N 420.469 4.633 30 40 HJEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)c1 409330751 MGZFCWJKHNNHCM-CPNJWEJPSA-N 422.506 4.543 30 40 HJEB CC1(C)Cc2c(sc(NC(=O)COc3ccc(Cl)cc3Cl)c2C#N)CO1 2275511 JLEMUHLRJKPQOQ-UHFFFAOYSA-N 411.310 4.795 30 40 HJEB C=CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccccc2Cl)c2cc(C)ccc21 32092979 IMUTXKUCCPKPDE-HSZRJFAPSA-N 418.884 4.645 30 40 HJEB Cc1cc(C)c(/N=C2\S[C@H](CC(=O)Nc3c(C)cccc3C)C(=O)N2C)c(C)c1 103649875 ZGLYTVLWXSAIBD-LIJORCRASA-N 409.555 4.819 30 40 HJEB O=C1OC[C@@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1 169797557 PXAIBOJBLYQOTQ-GSVOUGTGSA-N 420.121 4.651 30 40 HJEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3noc(C)n3)n2)cc1 215678605 RFCCTTHSDUAPIB-UHFFFAOYSA-N 406.389 4.631 30 40 HJEB C=C[C@@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 242750719 ZWXVYWVIUDLPJE-MYBBJGKCSA-N 415.557 4.888 30 40 HJEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(S[C@H](C)C(C)=O)n2)cc1OC 804074 OBCQKRHEARPMDS-LLVKDONJSA-N 410.417 4.726 30 40 HJEB N#C[C@H](C(=O)C(=O)Nc1cccc(C(F)(F)F)c1)c1c(Cl)cccc1Cl 1613698 JFNWYAKNFQPIPB-NSHDSACASA-N 401.171 4.827 30 40 HJEB CCC[C@@H]1S/C(=N\N=C\c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O 2206529 IAQQTWOIECUYBK-MQBMHJJESA-N 415.946 4.983 30 40 HJEB Cc1cc(C)nc(N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccc(Cl)cc3)CC2)n1 3308448 CRTQYTCANXMCCM-DIVXCTPQSA-N 423.948 4.608 30 40 HJEB N#CC1(C#N)[C@@H](c2ccc(O)cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 4797286 DBUOARVIJSYVHD-DSITVLBTSA-N 417.468 4.676 30 40 HJEB CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O 5966403 XDHZQQNLARPCRW-WQRHYEAKSA-N 416.271 4.906 30 40 HJEB C[C@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)Nc4ccc(C#N)c(Cl)c4)cc3c2C1 14014059 MGYMPMDDKMKVSU-ZDUSSCGKSA-N 421.884 4.613 30 40 HJEB CC[C@@H](C)c1ccc(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 408846307 IJGBOUUKDSFAJO-NLULDLIBSA-N 403.526 4.764 30 40 HJEB CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc4ncccc4c3)c2C)C(=O)N1CC 408968261 XQFGABXFIHMQQW-PZUCIDFCSA-N 404.539 4.954 30 40 HJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4ccccn4)o3)S2)cc1 408988818 FZXFSBRRHWLTNX-VBKFSLOCSA-N 409.492 4.726 30 40 HJEB C=CCc1cc(/C=C2/SC(=S)N(C)C2=O)cc(OC)c1OCc1ccccc1 409349835 RABZFNGKXAGLTO-CPNJWEJPSA-N 411.548 4.834 30 40 HJEB C=CCSc1nc(SCC=C)c2c3c(sc2n1)CN(C(=O)OCC)CC3 2180938 WHVFBUXWJJSNTI-UHFFFAOYSA-N 407.586 4.762 30 40 HJEB C=CCn1c(C)cc(C(=O)CSc2nnc([C@@H](C)Oc3ccc(F)cc3)o2)c1C 6374567 SCEXTDZIKZDTGP-OAHLLOKOSA-N 415.490 4.928 30 40 HJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2)cc1Cl 9071578 SMRPZLKGVOIYAF-HXUWFJFHSA-N 420.852 4.527 30 40 HJEB C=CCc1ccccc1OCc1ccc(C(=O)Nc2ccc(Br)cn2)o1 27983949 QNCKVQGIOXYJNO-UHFFFAOYSA-N 413.271 4.997 30 40 HJEB CC(C)(C)c1ccc(OCCN2C(=O)/C(=N\O)c3ccc(Cl)c(Cl)c32)cc1 46084903 UWWCUXCDSABIPV-QJOMJCCJSA-N 407.297 4.895 30 40 HJEB Cc1ccc(O)c(S(=O)(=O)Nc2ccc([C@H](C#N)c3ccccc3)c(Cl)c2)c1 78698592 ZMGYPPRVOKQKBX-GOSISDBHSA-N 412.898 4.810 30 40 HJEB C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N/c1ccc(S(=O)(=O)O)cc1 102934564 BULWOPROMRZMFM-CZIZESTLSA-N 406.916 4.535 30 40 HJEB CCN(C[C@H](C)C#N)C(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2onc(C)c12 609991160 GKQHFDAEZSMLPL-GFCCVEGCSA-N 416.403 4.839 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(Cl)cc1 2452232 DXLUCUAZOKVNJZ-UHFFFAOYSA-N 402.882 4.654 30 40 HJEB CCCC/N=C1/S[C@@H](CC(=O)Nc2ccc(OCCC)cc2)C(=O)N1CCCC 4699878 CNHAGCZLXQXIGC-CWJYSFMFSA-N 419.591 4.704 30 40 HJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccccc3)sc2c1 9302052 YEFANLJBQRYJNJ-IBGZPJMESA-N 416.458 4.981 30 40 HJEB C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1cccc(C)c1 14082175 GIGNNXQTDQZWIW-UHFFFAOYSA-N 421.551 4.780 30 40 HJEB O=C1CCCC2=C1[C@H](c1ccc(Br)s1)c1cc3c(cc1N2)OCO3 18196686 LODRSEYFELPSBX-KRWDZBQOSA-N 404.285 4.804 30 40 HJEB N#C[C@](c1ccc(Cl)cc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 20387477 TVFXRJMEJSHIOO-KRWDZBQOSA-N 416.230 4.507 30 40 HJEB CCCCCCCCSc1nc(O)c([C@H]2NCCc3ccccc32)c(=O)n1CC 97952454 WJXMCCJTYPXIIB-FQEVSTJZSA-N 415.603 4.657 30 40 HJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cccc(OCc2cccc3ccccc23)c1 409146012 PRBVLBLKCNURLA-CNRRKMKXSA-N 422.484 4.560 30 40 HJEB C=CCNC(=O)c1ccccc1NC(=O)/C(=C/c1ccc(OC)cc1)c1ccccc1 409148627 ZWUOAUZJSYLLNX-PTGBLXJZSA-N 412.489 4.790 30 40 HJEB CCCc1nc2sc(C(=O)OCC)c(/N=C/OCC)c2c2c1COC(C)(C)C2 4785435 UDBGDHISESHAJR-WSDLNYQXSA-N 404.532 4.973 30 40 HJEB Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 5883756 QRZDQBIKHRKLJN-LJQANCHMSA-N 404.491 4.851 30 40 HJEB CC(C)CN1C(=O)/C(=N\N=C(\C(=O)c2ccccc2)c2ccccc2)c2ccccc21 6598380 DRUUFPBSGFMCIU-YFMKTMAWSA-N 409.489 4.766 30 40 HJEB CCCCNC(=S)N(C)/N=C/c1sc(N2CCCCC2)nc1-c1cccs1 8774399 XNIKSQURXMXVDI-KGENOOAVSA-N 421.661 4.802 30 40 HJEB O=c1[nH]ncc(N/N=C/c2ccc(OCc3c(Cl)cccc3Cl)cc2)c1Cl 11990314 LWKZLOHZMFBJPX-GZIVZEMBSA-N 423.687 4.755 30 40 HJEB Cc1sc2nc(CSc3ccc(Cl)cc3)nc(-n3cnc(C#N)n3)c2c1C 14272106 VSZVBJPXLJTFGR-UHFFFAOYSA-N 412.931 4.706 30 40 HJEB C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Cl 19973649 KDQKOLGDAUFEBN-UHFFFAOYSA-N 416.304 4.706 30 40 HJEB CC1=NC(C(F)(F)F)(C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1Cc1ccccn1 20547311 VJTYLNZVEAWHKR-UHFFFAOYSA-N 419.369 4.822 30 40 HJEB CCc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@@H]2c2cccs2)s1 36611913 UNHQNCMGEOZVJS-CYBMUJFWSA-N 410.446 4.678 30 40 HJEB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2c1cc(C#N)c(C#N)c(O)n1 252469979 DJFWMEYJFDXCMF-GIHDDHAISA-N 417.553 4.938 30 40 HJEB CCOC(=O)c1cc(C#N)c(Sc2ccccc2C(=O)OC)nc1-c1ccccc1 3104593 HVUMOOGYQKIJAQ-UHFFFAOYSA-N 418.474 4.735 30 40 HJEB COC(=O)c1sc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c(C#N)c1C 4690439 NZGXAAQTGQRILO-UHFFFAOYSA-N 400.843 4.881 30 40 HJEB C=CCn1c(SCc2ccc(C(=O)O)cc2)nc2sc3c(c2c1=O)CCCC3 6317542 RJAHMNNGZWIDAP-UHFFFAOYSA-N 412.536 4.513 30 40 HJEB Nc1ccc(Oc2ccc(/N=C3\C(=O)Nc4ccc(Br)cc43)cc2)cc1 6392206 HNAGSEUNYWKNQW-UHFFFAOYSA-N 408.255 4.897 30 40 HJEB C=CCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nc2ccccc21 8392854 GWQXDIBEPXBMKU-UHFFFAOYSA-N 417.538 4.756 30 40 HJEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)cc2)c1 8996586 YUKQUSLUBOKGOB-FQEVSTJZSA-N 420.852 4.527 30 40 HJEB O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Cl)cc1 102492011 WFCCPQAWPQCWMX-WOOAAIBNSA-N 408.816 4.500 30 40 HJEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)cc1 102803216 MRCRWLWLXAJOSS-MRJHHRETSA-N 419.864 4.975 30 40 HJEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)c1ccc(OC)cc1 107888683 VGBJAHVNENZHPZ-UHFFFAOYSA-N 423.538 4.644 30 40 HJEB C=CCN(c1ccccc1-c1ccccc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C 225090059 TWTRGCQPJNOWJF-UHFFFAOYSA-N 408.479 4.952 30 40 HJEB Cc1ccc(Cl)cc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1C 408591490 UJFDVGSZWOKUBS-ZBIAWIMLSA-N 421.928 4.587 30 40 HJEB COc1ccc2[nH]c(CN3CCC[C@H]3c3cccc(Nc4ccc(C#N)nc4)n3)cc2c1 585295291 TXCAQOBNRVIGSM-DEOSSOPVSA-N 424.508 4.919 30 40 HJEB CCOC(=O)c1sc(NC(=O)C(c2ccccc2)c2ccccc2)c(C#N)c1C 678761 VSNGDNNRMDDBOB-UHFFFAOYSA-N 404.491 4.876 30 40 HJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccccc1OC(C)C 4189736 BFKQYVFCLFCYNH-AECOYVPUSA-N 420.509 4.705 30 40 HJEB COc1ccc(C)cc1NC(=O)[C@@H](Oc1ccc(C#N)cc1OC)c1ccccc1 5198532 YTORZZGOSZJPPI-QHCPKHFHSA-N 402.450 4.643 30 40 HJEB Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 5457267 JIVPUDXYLNCSSC-MRXNPFEDSA-N 410.539 4.875 30 40 HJEB COc1ccccc1/C=C/C=N/Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl 6686437 MSIJIRIMTNUCPI-FYUWBRCQSA-N 400.649 4.860 30 40 HJEB C=CCOc1cc(Br)c(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1OCC 8399714 UYBOOSPNXGKWJL-UDWIEESQSA-N 420.263 4.767 30 40 HJEB C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1C 8428102 YFPNRDMUJJVNEE-UHFFFAOYSA-N 410.518 4.998 30 40 HJEB O=C(/C=C/c1ccc(OC(F)F)cc1)c1ccc(I)cc1 16740834 LZGYBIQGZFCGKH-XCVCLJGOSA-N 400.162 4.789 30 40 HJEB N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCCN1CCOCC1 19816429 DBVSJWKLRYBECZ-UHFFFAOYSA-N 407.564 4.773 30 40 HJEB CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19867052 JYCCKJQLNGQOJY-HYBUGGRVSA-N 401.506 5.000 30 40 HJEB Cc1cc(C)c2cc(C#N)c(NCCNC(=O)c3ccc(C(C)(C)C)cc3)nc2c1 20151409 GAFMEOMPVDBYKO-UHFFFAOYSA-N 400.526 4.863 30 40 HJEB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[N+](C)(C)CCOC(=O)c1ccc(Cl)cc1 33374175 ITJBREVQWVHROI-QMMLZNLJSA-N 424.989 4.577 30 40 HJEB COc1cccc(Cn2c(SCc3cccc(C#N)c3)nc3ccccc3c2=O)c1 67258773 JCSJOQDUFYHLPJ-UHFFFAOYSA-N 413.502 4.617 30 40 HJEB COc1cc(/C=C/C(=O)N(CCC(F)(F)F)C2CCCCC2)ccc1OCC#N 79055271 DOBNRAQXNCKERO-CSKARUKUSA-N 410.436 4.724 30 40 HJEB CC1CCN(CN2C(=O)/C(=N\c3ccc(Br)cc3)c3ccccc32)CC1 100153297 VTFXTJZXMSOEKI-ATJXCDBQSA-N 412.331 4.606 30 40 HJEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OC 408771274 FENPLDIURFHDTP-CBIIRDDDSA-N 410.539 4.594 30 40 HJEB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3cccc4ccccc34)c2C#N)C1 3377907 ZCMSDVYOZHHOCE-CQSZACIVSA-N 404.491 4.693 30 40 HJEB N#CC1(C#N)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H]1c1cc2c(cc1Cl)OCO2 4454752 VQSHQDMGUYGNCL-WBXNEIJNSA-N 408.885 4.601 30 40 HJEB COc1ccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4ccc(O)cc4)c3C)S2)cc1 5894202 OHVOJLROPDSQFI-FYJGNVAPSA-N 419.506 4.700 30 40 HJEB Cc1ccccc1Nc1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)s1 9545845 ILWZSRBKEWAZGV-UHFFFAOYSA-N 415.931 4.846 30 40 HJEB COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)c1OC 18197510 AKMOTPIZMAKFRR-NRFANRHFSA-N 407.466 4.633 30 40 HJEB Cc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3ccccc3S2(=O)=O)c(C)c1 32984269 IOJFKACQPOCJSG-UHFFFAOYSA-N 414.486 4.825 30 40 HJEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2C)ccc1OCc1cccc(C(=O)O)c1 59250089 RWTCHRBIOCXXBI-ZMOGYAJESA-N 420.421 4.940 30 40 HJEB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccncc1 107599300 BECKUZNOBVVCCR-OGLMXYFKSA-N 419.488 4.748 30 40 HJEB CCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1 210530902 ZCYFXCBHELTOOF-XGHAMVSDSA-N 410.495 4.798 30 40 HJEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OC 408786227 HJBVOUIHKAWSMN-VNSJDZJPSA-N 424.566 4.984 30 40 HJEB COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c2ccccc12 408797464 SAAOYMMPUNHMAV-RLYGRLLTSA-N 418.474 4.780 30 40 HJEB O=C(NCc1ccco1)c1c(/N=C\c2cccc([N+](=O)[O-])c2)sc2c1CCCC2 408844594 KKCKGCCCXHZKDC-FMCGGJTJSA-N 409.467 4.809 30 40 HJEB COc1ccc(-n2c(C)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c2C)cc1 409039608 RLQQKSCCZSCPNT-MWYAZZEHSA-N 411.321 4.817 30 40 HJEB N#CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 409083846 LRSCRDVVQXMBEG-WGARJPEWSA-N 419.506 4.803 30 40 HJEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@H](c2ccsc2)CC(=O)O3)C1=O 1081801526 JQSRBZGNYBHUMS-JJLFXSABSA-N 404.443 4.814 30 40 HJEB Cc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c(C)n1-c1ccc(F)cc1 2312171 OTHJDFDWJXOFOV-RPPGKUMJSA-N 420.513 4.766 30 40 HJEB CCOc1ccc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1OC 2331048 ISCUBHGZPMNMFV-FBHDLOMBSA-N 423.325 4.830 30 40 HJEB CCCOc1ccc(-c2nc(C#N)c(NCCc3ccc(OC)c(OC)c3)o2)cc1 2415685 CYIFUNWZLYWFMX-UHFFFAOYSA-N 407.470 4.674 30 40 HJEB COc1ccc(C2=C(Nc3cccc(C(=O)O)c3)c3ccccc3C2=O)cc1OC 2555595 ZHDZBDGPXJHQAY-UHFFFAOYSA-N 401.418 4.579 30 40 HJEB N#Cc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 6496380 IQKFLGROZQSRQM-BBITVKMKSA-N 410.860 4.608 30 40 HJEB C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@@H]1c1ccc(OCC)cc1 6743227 XRLZBLDTGDDQKS-QHCPKHFHSA-N 403.482 4.529 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1 19972790 LSOWTMOKKWLXDD-YCRPNKLZSA-N 411.498 4.812 30 40 HJEB CN(C)c1ccc([C@@H](CNc2oc(-c3ccc(Cl)cc3)nc2C#N)N(C)C)cc1 27991485 KLMIWHDHSZLULX-HXUWFJFHSA-N 409.921 4.647 30 40 HJEB N#Cc1ccc(NC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 32779410 OJNBRCQAZFNSBD-UHFFFAOYSA-N 411.509 4.524 30 40 HJEB COc1cc2c(cc1OC)CCN(C)C(C(=O)c1c(C)n(C)c3cc(C)ccc13)=C2 62001378 REVXYHIYNHXLCO-UHFFFAOYSA-N 404.510 4.524 30 40 HJEB biogenic CCCCCCCCOc1cc(S(=O)(=O)NCc2cccnc2)ccc1Cl 101367698 ZNAVRDRACLGMJZ-UHFFFAOYSA-N 410.967 4.953 30 40 HJEB Cc1ccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1Cl 104820803 MSJJLJCUDXQFBV-GFCCVEGCSA-N 415.639 4.782 30 40 HJEB COc1cc(/C=N/Nc2ccc3ccccc3n2)ccc1Oc1ccc([N+](=O)[O-])cn1 408738736 NILQUOPGKQHCIN-ZMOGYAJESA-N 415.409 4.785 30 40 HJEB O=C(NCc1ccco1)c1c(/N=C\c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 408850824 RRTQTOLFJSHRBM-FMCGGJTJSA-N 409.467 4.809 30 40 HJEB C=CCN1C(=O)[C@]2(Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN32)c2ccccc21 4811507 XHLNUGWFNARFFG-SHQCIBLASA-N 421.500 4.924 30 40 HJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 5498775 HDPBHYUDPYUMGC-UHFFFAOYSA-N 422.554 4.897 30 40 HJEB CC(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O 5858973 GTRYGIPEIXGJBS-LSCVHKIXSA-N 407.249 4.940 30 40 HJEB C=CCc1ccc(OCC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c(OC)c1 11074136 ZLHOVKNWAVYUHL-UHFFFAOYSA-N 402.494 4.600 30 40 HJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)C)cc1 102531131 HUXVCKLYIREACG-NHFXJNLRSA-N 413.901 4.532 30 40 HJEB C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OC 408527086 AOJRWNLWSKPYEO-PDGQHHTCSA-N 412.898 4.561 30 40 HJEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N/Nc3nc4ccccc4[nH]3)c2C)c1 408590649 QCNPKFAMIKBSLF-ZVHZXABRSA-N 401.470 4.593 30 40 HJEB C=CCc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)ccc1OC 409041159 ZJAHPSNLQPRTQT-UKTHLTGXSA-N 422.353 4.925 30 40 HJEB Cc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])c(C)n1-c1ccc(Br)cc1 409101229 WJUAEERPYFHBEP-NHDPSOOVSA-N 414.263 4.606 30 40 HJEB C=CCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C1=O 409131078 MYYOOPWJQZZPON-QNGOZBTKSA-N 404.491 4.943 30 40 HJEB C=CCn1c(COc2ccccc2F)nnc1SCc1nnc(-c2ccccc2)o1 2620862 XNPXVFMJWAPJII-UHFFFAOYSA-N 423.473 4.525 30 40 HJEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1sc2c(c1C#N)CCCC2 4048007 GDPXTSWQTCQFGJ-BHGWPJFGSA-N 420.498 4.655 30 40 HJEB CN1/C(=C\C(=O)CSc2nnc(-c3ccc(F)cc3)o2)C(C)(C)c2ccccc21 4500317 SUFKRMVQLSAZIF-UNOMPAQXSA-N 409.486 4.848 30 40 HJEB Cc1ccccc1[C@H]1N=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CC(C)(C)C2 5705547 WWLLXVNGEGENCP-OAQYLSRUSA-N 400.482 4.892 30 40 HJEB N#C[C@H](C(=O)C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl 6511724 GAASGHFFQXXFNY-ZDUSSCGKSA-N 401.171 4.827 30 40 HJEB Cc1ccccc1-n1c(SCCOc2ccc(C#N)cc2)nnc1-c1ccncc1 9218708 URDGFPSKGAEOCI-UHFFFAOYSA-N 413.506 4.681 30 40 HJEB COc1cc(C)ccc1OCCn1cccc1/C=N/Nc1nc2ccccc2s1 17195271 XTGCREBGOLBICR-HZHRSRAPSA-N 406.511 4.940 30 40 HJEB Cc1ccc(CN2c3ccccc3C(=O)/C(=C\Nc3ccc(F)cc3)S2(=O)=O)cc1 20558788 RVIDGXBUSYJAHW-HYARGMPZSA-N 422.481 4.620 30 40 HJEB CC(=O)N[C@H](CC(=O)N1CCS/C1=N/c1cccc(Cl)c1C)c1cccs1 102842019 NVIGMQORJARJBH-UFIXSJTLSA-N 421.975 4.540 30 40 HJEB C#CCOc1c(CC=C)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OCC 409104942 LKOYCWZYFSAPGD-LGJNPRDNSA-N 403.404 4.686 30 40 HJEB Cc1ccc(COc2ccc(Cl)cc2C=Nn2c(O)nc3ccccc3c2=O)cc1 409351478 UOJZNTMKNZICLY-UHFFFAOYSA-N 419.868 4.525 30 40 HJEB C=CCSc1nnc2c(n1)O[C@H](c1cc(C)ccc1C)N(C(C)=O)c1ccccc1-2 2113718 IBBGCGUGDJCSLA-JOCHJYFZSA-N 418.522 4.878 30 40 HJEB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COc1ccccc1C#N 2633900 DNMRAUQLSZPURK-UHFFFAOYSA-N 412.492 4.542 30 40 HJEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccc(Cl)cc1Cl)n1ncnc1N2 9484317 JZGRSAPJZIHJLT-MLCYQJTMSA-N 401.253 4.594 30 40 HJEB Cc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)o1 9631742 RQSFIOANZUVSDN-GFCCVEGCSA-N 424.551 4.834 30 40 HJEB Cc1ccccc1C(=O)N1CCC(C(=O)Nc2cccc(C#Cc3ccccc3)c2)CC1 12764447 LZFKAGBAANBOJP-UHFFFAOYSA-N 422.528 4.886 30 40 HJEB CCOc1cc(/C=C2\S/C(=N/c3cccc(C(F)(F)F)c3)NC2=O)ccc1O 13687356 ZYVZSAUPLNIWOP-SXGWCWSVSA-N 408.401 4.701 30 40 HJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(C)c2[C@@H]3c2ccccc2)cc1OC 18200073 KIWFBUFPDIZXDP-SBUREZEXSA-N 415.493 4.694 30 40 HJEB COc1ccc(C(=O)/C=C/N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 20389999 XGNPCJGDTXWBBJ-WUKNDPDISA-N 412.533 4.799 30 40 HJEB Cc1ccc(CCCN2CCC(c3cccc(Nc4ccc(C#N)nc4)n3)CC2)o1 585292956 BHABNZCVJXRZFJ-UHFFFAOYSA-N 401.514 4.806 30 40 HJEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(NC(=O)c3ccccc3)c2)c1O 1512326 NXJDGHAKEFQVJQ-OEAKJJBVSA-N 405.410 4.702 30 40 HJEB O=[N+]([O-])c1cccc(/C=N/Nc2nc(-c3ccccc3)c(Br)s2)c1 4475433 LVCUCFREZAZKGP-VCHYOVAHSA-N 403.261 4.927 30 40 HJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2cccc(C(=O)O)c2)cc1 4925103 VCCWZOZXLQZULP-MFKUBSTISA-N 412.449 4.692 30 40 HJEB O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@@H]1c1ccc(O)cc1)c1ccccc1 5483837 ICRYQOWVBKCLMQ-HXUWFJFHSA-N 405.837 4.829 30 40 HJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2)sc1C 5800392 RMSBFYPVLDEBNC-SFHVURJKSA-N 408.454 4.682 30 40 HJEB CCCOc1ccccc1/C=N/N=C1\NC(=O)[C@H](Cc2ccc(C(C)C)cc2)S1 6891132 DTYQMSPAENSJGB-SGSZHJQISA-N 409.555 4.763 30 40 HJEB COC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)S/C(=C\c2ccc(F)cc2)C1=O 8750246 ABHSTKMEOZVDAJ-DHDCSXOGSA-N 423.387 4.998 30 40 HJEB COc1ccc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)c1 12349590 WTGYZBFSRMJGTP-QFIPXVFZSA-N 407.466 4.633 30 40 HJEB O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccccc1C(F)(F)F)n1ncnc1N2 18197608 AMRSJLCOLTVGRR-ADLMAVQZSA-N 416.428 4.774 30 40 HJEB O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc(Cl)cc1 102862242 ATEJRBGDKLYETP-UYTDBDHRSA-N 414.845 4.562 30 40 HJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 102878527 NFWHPRGMISUMMR-HOGKFDNTSA-N 421.537 4.751 30 40 HJEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)ccc1OCC#N 408762679 FQVNUDGASGFXKK-QNGOZBTKSA-N 403.507 4.771 30 40 HJEB COc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2Cl)C2=C(CCCC2=O)N3)cc1 4279836 MSHWNOFTXAWJML-FQEVSTJZSA-N 406.873 4.629 30 40 HJEB O=C(NC1CCCCC1)O/N=C1\CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 6220351 SJHVBDMCCFOAPF-OTUOZYHDSA-N 404.423 4.576 30 40 HJEB Cc1cccc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c1 13681400 LEGLTTDHWFUIJS-QRVIBDJDSA-N 400.430 4.733 30 40 HJEB CCOc1cc(/C=C2\S/C(=N/c3cc(Cl)ccc3C)NC2=O)ccc1OC 59224257 JBBBFJFWSWPKOS-ZDLGFXPLSA-N 402.903 4.947 30 40 HJEB CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 100240981 LQFGPOWYEJAHEM-HOGKFDNTSA-N 417.436 4.851 30 40 HJEB O=C(O)c1ccc(/N=C2\S[C@@H](Cc3ccccc3)C(=O)N2[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 100903750 IQRZUYROAKIOPI-JMUYENMNSA-N 420.534 4.748 30 40 HJEB COc1cc(/C=N\O)cc(Br)c1OCc1cccc(Br)c1 226325919 ZWCPTQNQOOWDAP-LSCVHKIXSA-N 415.081 4.607 30 40 HJEB CC[C@H](C)c1ccc(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 408846303 IJGBOUUKDSFAJO-HPUZFYODSA-N 403.526 4.764 30 40 HJEB C#CCOc1c(I)cc(CNc2ccc(C)cc2C)cc1OC 409116522 PNIARVQYQOKEMK-UHFFFAOYSA-N 421.278 4.541 30 40 HJEB C=CCOc1c(I)cc(CNc2ccc(C)cc2)cc1OC 409120330 VMAFRZWWILPEPF-UHFFFAOYSA-N 409.267 4.785 30 40 HJEB C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1cc2ccccc2o1 409331624 OSFBYKRSGRBXRY-INIZCTEOSA-N 418.522 4.847 30 40 HJEB CCOC(=O)c1c(NC2=C(Cl)C(=O)c3ccccc3C2=O)sc2c1CCCC2 5555281 VGDRYFKATMUUMU-UHFFFAOYSA-N 415.898 4.745 30 40 HJEB C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3cnn(-c4ccccc4)c3)c12 8343250 NGRWLVCKNRVITG-BUHFOSPRSA-N 407.477 4.865 30 40 HJEB COc1ccc(-c2cc(-c3ccc(Br)cc3)nc(N)c2C#N)cc1OC 19832470 NLOWYKQJTBGUJS-UHFFFAOYSA-N 410.271 4.649 30 40 HJEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cc([N+](=O)[O-])ccc1Cl 20633268 HNNRVYFPQSNTAR-IBGZPJMESA-N 424.844 4.616 30 40 HJEB CC(C)Oc1ccc(C(=O)/C=C/Nc2ccc(I)cc2)cc1 33744421 SNYMPZJRLIDLOQ-VAWYXSNFSA-N 407.251 4.887 30 40 HJEB CCN(C(=O)c1cc(Cl)cc(Br)c1O)[C@@H](C)c1ccc(C#N)cc1 96004310 DMDGFSNYDDKTFO-NSHDSACASA-N 407.695 4.903 30 40 HJEB C=CCOC(=O)/C=C/c1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 226335990 GVDOSRPOTDKRQP-RMKNXTFCSA-N 421.262 4.918 30 40 HJEB C#CCOc1ccc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1Br 408554333 CKVAVLWUWNJBFC-GOSISDBHSA-N 422.731 4.893 30 40 HJEB C=CCOc1c(Br)cc(/C=C2\C(=O)Nc3ccccc32)cc1OCC 409109726 JXFVXZKYNVIAFH-GDNBJRDFSA-N 400.272 4.905 30 40 HJEB CN1C(=O)/C(=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c2ccccc21 409126865 CHBQXNOOPGREHO-QLYXXIJNSA-N 415.518 4.976 30 40 HJEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cccc(O)c1 409282318 NEYCSLVGXOVQGS-UHFFFAOYSA-N 409.367 4.670 30 40 HJEB CC/C(C)=N/Nc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC(C)(C)OC3 4843966 OMBDNVYXTVTKSD-ZVHZXABRSA-N 410.543 4.805 30 40 HJEB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(C)c(C)ccc3cc2C#N)cc1 4849110 RDVGDSXHEKIWDV-UHFFFAOYSA-N 419.506 4.631 30 40 HJEB N#Cc1ccc(OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)cc1 5108993 NACGSZUCKBXQQK-FQEVSTJZSA-N 405.841 4.561 30 40 HJEB N#Cc1cccnc1SCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 8157155 UVOWDYNBQCBTFV-OAHLLOKOSA-N 410.549 4.546 30 40 HJEB O=C1C2=C(C(=O)c3ccccc31)[C@@H](c1ccc(Cl)cc1)c1sc(=O)[nH]c1S2 12580422 WSVVEIIPPOWHKM-CYBMUJFWSA-N 411.891 4.661 30 40 HJEB N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 12986118 AQEDLPYVDTYNCO-HXUWFJFHSA-N 423.875 4.762 30 40 HJEB Cc1ccc([C@@H](CNc2oc(-c3ccc(Cl)cc3)nc2C#N)N2CCOCC2)cc1 27793522 PNZNJXHZMBIXBM-OAQYLSRUSA-N 422.916 4.661 30 40 HJEB COc1ccc2nc(NC(=O)CSc3nc4cc(C)ccc4cc3C#N)sc2c1 35288658 URSNMSVCGDKFOD-UHFFFAOYSA-N 420.519 4.764 30 40 HJEB COc1ccc(/C=C2\S/C(=N\c3cc(C)ccc3C)NC2=O)cc1Br 59459435 DKHFMIWZYGPOEE-YVLHZVERSA-N 417.328 4.966 30 40 HJEB N/C(=N\c1ccc2ccccc2c1)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O 100041345 IXBAELKGHIHFIV-GOSISDBHSA-N 409.898 4.505 30 40 HJEB O=C1[C@@H](Cc2ccccc2)S/C(=N\N=C\c2ccccc2)N1[C@H]1C[C@H]2CC[C@H]1C2 107861542 GRQBEHXCOLDOCW-BREKSESVSA-N 403.551 4.752 30 40 HJEB COc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C#N 225780057 DJLNFUYDLKTVEC-UHFFFAOYSA-N 405.281 4.561 30 40 HJEB C#CCOc1c(Cl)cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OC 408553826 BJFYIRJVDLVFLK-IBGZPJMESA-N 408.306 4.793 30 40 HJEB Cc1ccc(C)c(NC(=O)COc2cccc(C=C3C(=O)c4ccccc4C3=O)c2)c1 408576534 WFDAFICCFORCHF-UHFFFAOYSA-N 411.457 4.784 30 40 HJEB Cc1cc(C)nc(N/N=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)n1 409002650 VXXNIYLIMHZKFU-WYMPLXKRSA-N 404.543 4.759 30 40 HJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(C)c2ccccc12 409290276 RVUKFUOZGXHJJT-UHFFFAOYSA-N 423.314 4.656 30 40 HJEB O=C1CSC(N/N=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)=N1 1875082 FXZMROSPHLGKPO-FOKLQQMPSA-N 409.898 4.625 30 40 HJEB C#CCOc1ccc([C@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc1 6679103 MRGPHEYVHDDVPO-HTAPYJJXSA-N 417.534 4.664 30 40 HJEB COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 8817469 AYGPQWUKYDHIQY-IBGZPJMESA-N 420.490 4.551 30 40 HJEB O=C1CCCC2=C1[C@H](c1ccco1)c1c(ncn3nc(-c4ccc(Cl)cc4)nc13)O2 8971409 FNZIRWHCJCEHBH-SFHVURJKSA-N 418.840 4.569 30 40 HJEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccco1)c1ccccc1 9185764 VJKTXRHERJUZDK-JOCHJYFZSA-N 412.445 4.582 30 40 HJEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccccc1 15227539 FWZJHZPBOADYJN-CXUHLZMHSA-N 416.271 4.743 30 40 HJEB O=[N+]([O-])c1cccc(/C=N/N=c2\scc(-c3ccccc3)n2Cc2ccco2)c1 16711437 GMYUHLPDKAQRAN-ISURTVLTSA-N 404.451 4.701 30 40 HJEB Cc1occc1-c1nnc(SCC(=O)[C@H](C#N)c2nc(-c3ccccc3)cs2)o1 26033735 BFAANTPTDTWBLU-HNNXBMFYSA-N 422.491 4.730 30 40 HJEB Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])c1 102859916 DCWXHIHBANKWAG-JBCNATCCSA-N 414.417 4.530 30 40 HJEB CC(C)(C)C1=CC(=NS(=O)(=O)c2cccc3cccnc23)C=C(C(C)(C)C)C1=O 256055294 AZAJDSJWERYQQW-UHFFFAOYSA-N 410.539 4.892 30 40 HJEB C=CCOc1cccc(/C=C2\C(=O)N(c3ccc(C)c(C)c3)C(C)=C2C(=O)OC)c1 408896384 YIPYIAADMCGDEI-JCMHNJIXSA-N 403.478 4.745 30 40 HJEB N/C(Cc1cccc2ccccc12)=N\OC(=O)COc1ccc(Cl)cc1Cl 4812393 LREVBPGQNXKTLW-UHFFFAOYSA-N 403.265 4.584 30 40 HJEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1c(F)cccc1Cl 4918197 SXZILRUKYUQYNK-KKSFZXQISA-N 402.849 4.807 30 40 HJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](C)CC2=O)N1 4944126 OPZQYZBSSBYJKN-RCDICMHDSA-N 421.928 4.896 30 40 HJEB CCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(C)s1 5923724 GAGJHYDRNORHEY-MRXNPFEDSA-N 415.584 4.843 30 40 HJEB C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2C)S1)C1CCCCC1 6995651 VZHDFAPDEMRIOW-ZRWQFTNJSA-N 420.966 4.521 30 40 HJEB COc1ccc(Nc2n[nH]c(NC(=O)Cc3c(Cl)cccc3Cl)c2C#N)cc1 9126667 RGHJRWQCWUZSPJ-UHFFFAOYSA-N 416.268 4.522 30 40 HJEB COc1cc(N2[C@@]3(C#N)CCCC[C@H]3C[C@H]3CCCC[C@]32C#N)cc(OC)c1OC 13511319 UMSNJLWXIOEGHP-ZJYDQZTPSA-N 409.530 4.828 30 40 HJEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(C)cc1 14126789 GZIBSHJQYNNTSO-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB COc1ccc([C@@H]2C3=C(Nc4nn(-c5ccccc5)c(O)c42)c2ccccc2C3=O)cc1 17092670 JQSYYXUABOVQTC-HXUWFJFHSA-N 421.456 4.752 30 40 HJEB N#Cc1ccccc1CSCCNC(=O)c1ccccc1NC(=O)c1cccs1 24925374 LGBQKZZKGDQUQW-UHFFFAOYSA-N 421.547 4.535 30 40 HJEB O=C1NC2=C(C(=O)c3ccccc32)[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)N1 28465825 NMVYTSWEOQRXAT-DEOSSOPVSA-N 418.456 4.501 30 40 HJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1OC 59106031 AEPVYKFYGXIRPF-MHWRWJLKSA-N 406.866 4.778 30 40 HJEB CC(C)(C)OC(=O)/N=C(/N)c1cc2c(O[C@H](CO)c3ccccc3)cccc2s1 95079964 RUANALAZIYIMDQ-QGZVFWFLSA-N 412.511 4.654 30 40 HJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccccc2)cc1 102799315 QTQWPZWOQUVKRA-AYWGPLOBSA-N 413.473 4.626 30 40 HJEB CC(C)COc1cccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)c1 409060749 XLKIPIVBEQORBL-FFXWWKDOSA-N 410.495 4.653 30 40 HJEB COC(=O)c1ccc(Cn2cc(/C=N\c3ccc([N+](=O)[O-])cc3)c3ccccc32)o1 409389600 CDPNQMGOWMOCQF-FMCGGJTJSA-N 403.394 4.728 30 40 HJEB C#CCSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCC1)Cc1ccccc1-2 2252789 OSSNWEUZJHOCDX-UHFFFAOYSA-N 402.519 4.645 30 40 HJEB N#Cc1cccc(NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)c1 2657321 AWBZKNPXGQRWRH-NRFANRHFSA-N 403.869 4.712 30 40 HJEB C=CCN1C[C@@H](c2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)CC1=O 4385987 BIQOJGQIBGUCGA-HNNXBMFYSA-N 400.309 4.893 30 40 HJEB Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)n1 4623855 LFHWBLMULRERCC-FQEVSTJZSA-N 404.853 4.826 30 40 HJEB COc1ccc(-n2cccc2/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 35073937 CGPBQMIYROTXCX-OVVQPSECSA-N 420.472 4.745 30 40 HJEB C=CCOC(=O)/C=C/c1ccc(OCc2cccc(Br)c2)c(OC)c1 226336984 GNAJEQHJDXFVIR-CSKARUKUSA-N 403.272 4.779 30 40 HJEB CCn1c(N/N=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)nc2ccccc21 408692209 HDMRINGDGDOBIR-BUVRLJJBSA-N 415.453 4.989 30 40 HJEB CCOc1ccc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc1OCC 408867098 ISTMBWJXBBOWLL-MOSHPQCFSA-N 412.511 4.693 30 40 HJEB CC1=NOC(=O)/C1=C/c1cc(Br)ccc1OCc1cccc(Cl)c1 408936393 FYEBXSGXUSPOLJ-CXUHLZMHSA-N 406.663 4.998 30 40 HJEB O=[N+]([O-])c1ccc(N/N=C\c2ccccc2OCc2cccc(F)c2)c([N+](=O)[O-])c1 408941220 OXPPZASGFCJYDZ-UUYOSTAYSA-N 410.361 4.667 30 40 HJEB COC(=O)c1ccc(/N=C/c2cc(Br)c(Br)o2)cc1Cl 408952954 NJXPBAGBSPCGED-UBKPWBPPSA-N 421.472 4.995 30 40 HJEB COc1ccc(CN(CCCC2(C#N)CCOCC2)Cc2ccc(OC)cc2)cc1 619620206 RWTBGEINONFHSC-UHFFFAOYSA-N 408.542 4.807 30 40 HJEB C[C@@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3cccc(Br)c3)c2C#N)C1 954561 WERGEMSSDPQAKC-VXGBXAGGSA-N 419.344 4.913 30 40 HJEB C[C@H](Oc1cccc(Br)c1)C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 954563 WERGEMSSDPQAKC-NEPJUHHUSA-N 419.344 4.913 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 1450319 RGMICJJAZIOCGO-MRXNPFEDSA-N 419.220 4.666 30 40 HJEB COc1cc(N2[C@@]3(C#N)CCCC[C@@H]3C[C@H]3CCCC[C@@]32C#N)cc(OC)c1OC 4733282 UMSNJLWXIOEGHP-MCJPXMOYSA-N 409.530 4.828 30 40 HJEB COc1cc([C@H]2CC(=O)N(c3cccc(C)c3)C3=C2C(=O)CCC3)cc(OC)c1OC 4944907 QNLCQQZGUHEDPN-GOSISDBHSA-N 421.493 4.548 30 40 HJEB Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 6187891 SNIIZYYGMQNJMY-OAQYLSRUSA-N 414.417 4.686 30 40 HJEB CN1C(=O)/C(=C2\S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)c2ccccc21 12416818 SOXLRZVBMFWGKR-ODAPSEPPSA-N 411.486 4.842 30 40 HJEB C[C@H]1CCCCN1Cc1c(O)ccc2c1O/C(=C/c1cn(C)c3ccccc13)C2=O 20647246 OFZIQMLPDKGXPI-OHHQFBAHSA-N 402.494 4.875 30 40 HJEB C=CCn1c(COc2ccccc2F)nnc1SCc1cccc([N+](=O)[O-])c1C 40127271 TXROJVFWQDTAQY-UHFFFAOYSA-N 414.462 4.691 30 40 HJEB Cc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2ccccc2C)c1 44859076 SANWGIFLVONUFS-HSZRJFAPSA-N 412.493 4.774 30 40 HJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3C)N(C)C2=O)cc1Cl 101651154 IJCVOLXCBPITEE-OLRQPGBRSA-N 401.919 4.547 30 40 HJEB Cc1cc(N=C2NC(=O)/C(=C/c3c(C)n(C)c4ccccc34)S2)cc([N+](=O)[O-])c1C 408809098 HWJCUPUGNZNXIV-JAIQZWGSSA-N 420.494 4.903 30 40 HJEB CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1 3073729 HAAZJYHKOSSUSE-OAQYLSRUSA-N 412.961 4.957 30 40 HJEB CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C1=C(Cl)C(=O)c2ccccc2C1=O 4108601 RMRHUODULWCZTL-UHFFFAOYSA-N 408.668 4.872 30 40 HJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1c(F)cccc1Cl 4189300 BQIHILLSARWNLG-JSZUHDFRSA-N 414.864 4.710 30 40 HJEB COc1cc([C@@H]2CC(=O)N(c3cccc(C)c3)C3=C2C(=O)CCC3)cc(OC)c1OC 4944906 QNLCQQZGUHEDPN-SFHVURJKSA-N 421.493 4.548 30 40 HJEB Cc1cc(C(=O)C[C@H]2S/C(=N/N=C/C=C/c3ccccc3)NC2=O)ccc1Cl 6550512 JNIKUVMETDHLNM-SVCSFODXSA-N 411.914 4.508 30 40 HJEB C=CCn1c(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nnc1-c1ccoc1C 6911789 DAFYHFHSJLNRRF-ZFWWWQNUSA-N 414.506 4.530 30 40 HJEB COc1ccc(-c2c(C)nn3c2NC2=C(C(=O)C[C@@H](C)C2)[C@H]3c2cccnc2)cc1 14163792 ASCFWFSHOKONEB-LFVRLGFBSA-N 400.482 4.530 30 40 HJEB CSc1nc(-c2ccc(C)cc2)c(C#N)c(N2CCN(c3ccc(F)cc3)CC2)n1 19820687 HYDKDBAFQVMUDF-UHFFFAOYSA-N 419.529 4.511 30 40 HJEB CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 102593851 NTGKCMLQCOTUFB-MRJHHRETSA-N 422.481 4.905 30 40 HJEB Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccccc2)cc1 1445753 GOLKKJBPZSEXAZ-OAQYLSRUSA-N 403.503 4.878 30 40 HJEB COC(=O)c1ccc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1 1837796 ATFJIOFVWHXSTI-NTEUORMPSA-N 407.278 4.672 30 40 HJEB C=C(C)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CCC4 2285500 KTCUWIHIXDQGJR-UHFFFAOYSA-N 408.552 4.560 30 40 HJEB CN(C)c1ccc(/C=N/Nc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)cc1 4728823 WLYUYNIOOWOXRS-WGOQTCKBSA-N 421.508 4.540 30 40 HJEB CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2C)S/C1=N\c1ccccc1F 8385136 GOFYGJOPHKDCMO-BJUXRVGASA-N 419.909 4.768 30 40 HJEB CC/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1ccc(Br)cc1 12603347 NMASRBVYCNZDMW-ZBJYABMISA-N 404.308 4.921 30 40 HJEB CCc1nnc(/N=C(\O)CN2CCC3(C=Cc4cc(Cl)c(C)cc4O3)CC2)s1 19523673 LHBJQYYSIYLKKF-UHFFFAOYSA-N 418.950 4.591 30 40 HJEB CCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1 32644438 MJZOIXJEJYWANU-UHFFFAOYSA-N 423.694 4.699 30 40 HJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccs2)cc1 102369254 HDPNDEHDVIGDSV-YDJIHCHBSA-N 420.490 4.557 30 40 HJEB C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3C)c2)c1 223943229 TUCKQQPEMDIJBJ-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N\c3ccccc3C(=O)OC)c2C)cc1 408774539 WFXVCOROSFTWDT-MYYYXRDXSA-N 404.466 4.808 30 40 HJEB C#CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 409082026 RKGIHQPUDYNVDE-YSMPRRRNSA-N 418.518 4.913 30 40 HJEB C=CCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nnc1-c1ccoc1C 6911802 DAFYHFHSJLNRRF-DZGCQCFKSA-N 414.506 4.530 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)c1ccc(Cl)cc1 9184531 IOUKNQHBHIBQHM-FBHDLOMBSA-N 420.804 4.904 30 40 HJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 14091513 ZMFFAHSPDBTINS-UHFFFAOYSA-N 412.946 4.748 30 40 HJEB Cc1cc(C)cc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccc(Cl)cc3)n2)c1 15859814 LYJLMCLZZXPRFV-UHFFFAOYSA-N 424.913 4.722 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1 19972791 LSOWTMOKKWLXDD-BTYIYWSLSA-N 411.498 4.812 30 40 HJEB COc1ccccc1NC(=S)NCCCNc1nc2cc(C)cc(C)c2cc1C#N 35292318 KXYYACNPPNUMCD-UHFFFAOYSA-N 419.554 4.521 30 40 HJEB C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1nc2ccccc2s1 57286323 FMSRAWDVUOJUCV-CQSZACIVSA-N 424.595 4.957 30 40 HJEB C[C@@H](O/N=C(/N)c1cccc(Cl)c1)c1nc(-c2cccc(C(F)(F)F)c2)no1 72305378 BHAYAYRVQPHWAJ-SNVBAGLBSA-N 410.783 4.807 30 40 HJEB CCCCCCCNCc1ccc(OCc2nnnn2-c2ccc(C)cc2)c(OC)c1 105346042 XDZBDUKTRBCVOP-UHFFFAOYSA-N 423.561 4.618 30 40 HJEB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 408736811 IIAFVOMJQMJZJC-PFRKPPGBSA-N 417.421 4.539 30 40 HJEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 408778594 HZZMDFZZAZHLHZ-PDGQHHTCSA-N 418.434 4.674 30 40 HJEB C#CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 408899107 SWTIESLCTNBRGS-UHFFFAOYSA-N 403.522 4.672 30 40 HJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(Cl)c1 409282268 PFNWHACPRRVKFW-UHFFFAOYSA-N 418.722 4.992 30 40 HJEB Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2nc3ccccc3s2)c1C#N 1030396 WOISBJHHTGNSKL-UHFFFAOYSA-N 408.430 4.621 30 40 HJEB C/C(C[C@H]1C[C@@H](COCC(C)C)OC1=O)=N\Nc1nc(-c2ccccc2)cs1 1240582 ORHYDDJLRVSJJL-MUPDODCCSA-N 401.532 4.592 30 40 HJEB O=C1Nc2ccccc2/C1=C1/S/C(=N/Nc2ccccc2)N(c2ccccc2)C1=O 1776463 GLMMNPAHUFBHMV-PLEGJZRGSA-N 412.474 4.513 30 40 HJEB C=CCn1c(SCC(=O)NCc2ccccc2Cl)nnc1C1CCCCC1 3485638 ZUUHWUQRMIOBQR-UHFFFAOYSA-N 404.967 4.574 30 40 HJEB COCc1cc(C)nc(OCC(=O)N2c3ccccc3Sc3ccccc32)c1C#N 8990860 LMYNFMDRPVPWIA-UHFFFAOYSA-N 417.490 4.616 30 40 HJEB O=C(c1ccccc1)n1nc(C(F)(F)F)cc1C(F)(F)C(F)(F)C(F)(F)F 95708041 ONXMWQLGCPIQGX-UHFFFAOYSA-N 408.195 4.880 30 40 HJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1 100136522 LHWHTHPHLLMGFB-KSFYIVLOSA-N 423.534 4.769 30 40 HJEB C=C[C@@H](C)N1C(=O)S/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O 408962184 WZTDKQYTUBDAJC-VCRXTVNUSA-N 409.463 4.575 30 40 HJEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCC(=O)O 409209086 FTPSGBCTLHYJHK-DNTJNYDQSA-N 412.667 4.634 30 40 HJEB CCOc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409404775 RAGZJLMIOODUHK-UHFFFAOYSA-N 403.869 4.998 30 40 HJEB CCOc1ccc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385192 RAGZJLMIOODUHK-MFKUBSTISA-N 403.869 4.998 30 40 HJEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)C34CC5CC(CC(C5)C3)C4)c2C#N)C1 4898285 FTFIXZKLZRIUTL-HCVBEMKVSA-N 413.612 4.774 30 40 HJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 6420018 OGFRAYPFGLSXNV-QFIPXVFZSA-N 417.461 4.765 30 40 HJEB CCCOc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 6636337 QJHNPTKXXAYBOZ-ZDUSSCGKSA-N 413.568 4.660 30 40 HJEB C[C@H](Sc1ccc2c(c1)OCCO2)C(=O)Nc1sc2c(c1C#N)CCCCC2 9613802 JWTCUCQFURCRDO-ZDUSSCGKSA-N 414.552 4.779 30 40 HJEB Cc1nc(N/N=C/c2ccc(OCC(=O)O)cc2)c2cc(-c3ccccc3)sc2n1 13352416 WNILKIDLGIPCCN-FSJBWODESA-N 418.478 4.576 30 40 HJEB CCOC(=O)c1c(/C=C/C(=O)c2ccc(Br)cc2)ccc(OC)c1OC 20168144 NFXMDECKNRMKAW-YRNVUSSQSA-N 419.271 4.539 30 40 HJEB Cc1ccc2cc(/C=N/Nc3nc(-c4ccccc4)c4ccccc4n3)c(=O)[nH]c2c1 46085363 ZMLUUDYAFHJGQF-CVKSISIWSA-N 405.461 4.893 30 40 HJEB O=C(Nc1ccccc1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575328 VOXTXFUQYDVPDP-QMMMGPOBSA-N 405.163 4.660 30 40 HJEB biogenic CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@@H]1OC(O)=C(O)C1=O 100047724 NULLRXHRYOXSEW-UTKZUKDTSA-N 414.539 4.625 30 40 HJEB in-vitro CN(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 102608599 ICBSKCNALVZTPU-HOGKFDNTSA-N 416.452 4.518 30 40 HJEB C=CCN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2 224842605 FRZLBAKFUCALJT-UHFFFAOYSA-N 407.491 4.506 30 40 HJEB COC(=O)c1ccc(/N=C/c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)c(C)c1 408540949 DDBVVABZGCQALL-BRJLIKDPSA-N 416.433 4.826 30 40 HJEB Cc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1/N=C/c1ccc(Cl)cc1 2180843 RXXVJSOLUYPQPZ-SRZZPIQSSA-N 412.927 4.822 30 40 HJEB N#Cc1ccc(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)cc1 3240411 JPOPAZMWXBNQTR-UHFFFAOYSA-N 402.504 4.961 30 40 HJEB C=CCN1C[C@@H](c2nc3ccccc3n2CCCCOc2ccccc2C)CC1=O 4910520 NDQLPMJPPAYDHQ-FQEVSTJZSA-N 403.526 4.706 30 40 HJEB COc1cc(/C=N/Nc2ccc(Cl)nn2)ccc1OCc1ccc(Cl)cc1 6566394 ZAFGIWUXYCACTC-SSDVNMTOSA-N 403.269 4.817 30 40 HJEB N#Cc1cccc(NC(=O)c2ccc(NCCCc3ccccc3)c([N+](=O)[O-])c2)c1 6831548 JWNRWHLDJLTFSB-UHFFFAOYSA-N 400.438 4.763 30 40 HJEB N#Cc1ccc(OCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)c(Cl)c1 8325643 FCFIMBGPNMAQIP-MRXNPFEDSA-N 411.870 4.623 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(CC)C[C@@](C)(O)c4ccccc4)[C@H]3C[C@H]12 12659716 HTXWDJQLFQMPGP-MOHLLJBMSA-N 411.586 4.530 30 40 HJEB biogenic CN(C)Cc1cc(C(=O)/C=C\c2ccc(Cl)c(Cl)c2)cc(CN(C)C)c1O 17260356 RRHGMVUZICVUKN-VURMDHGXSA-N 407.341 4.718 30 40 HJEB CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1 19901238 ZUSRHCDDRLAIOA-OAQYLSRUSA-N 412.961 4.957 30 40 HJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(C)cc2)cc1F 26458912 JWERLFICFXTTPN-NRFANRHFSA-N 421.424 4.514 30 40 HJEB COCCN1C(=O)/C(=C/c2c(C)[nH]c3ccccc23)S/C1=N\c1ccc(OC)cc1 59143932 DODAYANFJLXNOM-MZURAFEFSA-N 421.522 4.735 30 40 HJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccccc1C 103715719 HVMCJDQTARNRPF-KHUIZHDGSA-N 423.538 4.540 30 40 HJEB N#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(c2ccccc2)C1=O 408831347 ZLANVRFPZMILSP-WJDWOHSUSA-N 415.268 4.592 30 40 HJEB Cc1cc(C(=O)O)ccc1N=C1S/C(=C\c2ccc(N3CCCC3)cc2)C(=O)N1C 408960048 IMWIIAICFFUJLC-KWKLDLJFSA-N 421.522 4.527 30 40 HJEB Cc1ccc(C(=O)O)cc1N=C1S/C(=C\c2ccc(N3CCCC3)cc2)C(=O)N1C 408962530 YYJGVXRHLZSAHQ-KHSCPFDSSA-N 421.522 4.527 30 40 HJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)c(Cl)c1 409283060 QGPPIBRYTLMYMH-UHFFFAOYSA-N 411.086 4.656 30 40 HJEB Cc1cccc(OP(=O)(N/N=C/c2ccc(O)cc2O)Oc2cccc(C)c2)c1 3117390 BMVBGBXPTIJEDU-HYARGMPZSA-N 412.382 4.904 30 40 HJEB CCC[C@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccccc2C)C1=O 5092287 IOFNLCLRZCYJCD-LSIOVLHASA-N 408.571 4.695 30 40 HJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 9375290 XPVCBLACBINRAV-SFHVURJKSA-N 420.292 4.608 30 40 HJEB N#Cc1c(NC(=O)CCNC2(c3nccs3)CCCC2)sc2c1CCCCC2 72308878 ZKEMVFMLBAOLML-UHFFFAOYSA-N 414.600 4.733 30 40 HJEB Cc1cc2c(cc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)CC(C)(C)N2C 208215832 MUVRAAFLFZFKMT-OFJBCHTGSA-N 411.462 4.979 30 40 HJEB N#CCc1ccc(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1 225533858 GPCGGCMFJMIDIL-UHFFFAOYSA-N 405.498 4.957 30 40 HJEB C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccccc3Br)c2C)C1=O 408916680 GBOIEMPVUSCGLR-GZTJUZNOSA-N 415.312 4.526 30 40 HJEB CCOc1cc(/C=N/Nc2nc(C)c(C)s2)ccc1OC(=O)c1ccc(F)cc1 6354939 LAVCUOUGHDRCLB-FSJBWODESA-N 413.474 4.963 30 40 HJEB N#Cc1ccc(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)cc1Cl 6932273 DWGSJOFXTWTLCF-UHFFFAOYSA-N 404.853 4.525 30 40 HJEB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(Cl)c1Cl 8385221 AVKLHPPQKVUGCF-BXPXOOBPSA-N 422.337 4.974 30 40 HJEB CCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(OCC)cc3)C(=O)N2CC)cc1 8438099 CODAEGVGPPXDIA-MIIQOVFOSA-N 424.522 4.886 30 40 HJEB Brc1ccc(-c2nn(-c3ccccc3)cc2/C=N\C[C@@H]2CCCO2)cc1 100055331 NPWSIZPOYPNIHD-YTLMXASBSA-N 410.315 4.900 30 40 HJEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC 408779053 PZHBHEQWZHGKGF-HVUZKSCUSA-N 424.566 4.984 30 40 HJEB O=C(O)c1ccc(-n2cccc2/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 409106656 OOCNNHXPZMAXCG-FOKLQQMPSA-N 418.331 4.549 30 40 HJEB COc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCc1cccc2ccccc12 409330874 NIWGBQHDJWQIKS-FMCGGJTJSA-N 422.531 4.622 30 40 HJEB COC(=O)c1cc(COC(=O)c2ccccc2Sc2ccccc2C#N)oc1C 2635281 CAOVVGMZVWIJKL-UHFFFAOYSA-N 407.447 4.755 30 40 HJEB CCOc1ccc(/C=C/c2nc(C#N)c(NCCc3ccc(OC)c(OC)c3)o2)cc1 8323891 RFMFXDUGCCYCFJ-XYOKQWHBSA-N 419.481 4.787 30 40 HJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCc1ccc(C)cc1 33397896 OAABDAFXLCKBTQ-UHFFFAOYSA-N 412.946 4.648 30 40 HJEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cccnc4)c3C)S2)c1C 408787095 RCUDRVOAPJWIPB-MTJSOVHGSA-N 402.523 4.998 30 40 HJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)S2)cc1 409228339 XOJBUYDCAZDQDU-ZHZULCJRSA-N 417.490 4.630 30 40 HJEB C=CCN1C(=O)[C@@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)c2ccccc21 4146226 SEVLWFJZPNJQSY-OZXSUGGESA-N 407.473 4.616 30 40 HJEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1cccs1)C2=O 5148716 WEWNSFPLQIGOCZ-UNOMPAQXSA-N 408.431 4.601 30 40 HJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(C)C 5477800 VOCNCIYRXXCRBR-UHFFFAOYSA-N 422.554 4.897 30 40 HJEB O=[N+]([O-])c1ccc([C@@]2(O)CS/C(=N\Cc3ccccc3)N2Cc2ccccc2)cc1 16737533 FZSSQEKAQBDCSS-FEYWKWKCSA-N 419.506 4.545 30 40 HJEB Cc1cc(N=C2NC(=O)/C(=C/c3cccc(O)c3)S2)cc(C)c1Br 408758280 IEJZVHDZEHSFCV-DHDCSXOGSA-N 403.301 4.663 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc(F)cc2)o1 408794003 RCDVEQXOMWCBMJ-NRFANRHFSA-N 415.420 4.827 30 40 HJEB Cc1cc(C)nc(N/C(=N\c2ccccc2C)NC(=O)Nc2cccc(Cl)c2)n1 2291145 BFFVGTOFVKTLOK-UHFFFAOYSA-N 408.893 4.977 30 40 HJEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cccc(Cl)c2Cl)c1 2656043 HZAWWFCRDAKADM-UHFFFAOYSA-N 405.281 4.714 30 40 HJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 3150602 TZACTEIBXOCVDE-HXUWFJFHSA-N 412.486 4.542 30 40 HJEB Cc1ccc2[nH]c3nc(N/N=C/c4ccc(OCc5ccccc5)cc4)nnc3c2c1 4596701 UPUJWHWETOIJOQ-AFUMVMLFSA-N 408.465 4.840 30 40 HJEB N#CC1(C#N)[C@H](c2ccc(O)cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 4797288 DBUOARVIJSYVHD-SDHSZQHLSA-N 417.468 4.676 30 40 HJEB CCOc1ccc(Br)cc1/C=N/Nc1c(F)c(F)c(F)c(F)c1F 6554481 FHUDFJWCLYJWEL-GEVRCRHISA-N 409.152 4.989 30 40 HJEB C#Cc1cccc(NC(=O)c2ccccc2SCC(=O)Nc2cccc(OC)c2)c1 23359382 JEYKWSWXNOYRLX-UHFFFAOYSA-N 416.502 4.660 30 40 HJEB Cc1c(C(=O)[C@H](C#N)c2ncc(C(F)(F)F)cc2Cl)cnn1-c1ccc(F)cc1 58776419 HDFQBWHMKSJLIU-CQSZACIVSA-N 422.769 4.877 30 40 HJEB C=CCS[C@]1(Br)NC(c2ccc(OC)cc2)=C[C@H](c2ccccc2)N1 102072305 WNCRTYPDNHYQJV-QUCCMNQESA-N 417.372 4.896 30 40 HJEB CCOc1cc(-c2nc3ccccn3c2/N=C/c2ccc([N+](=O)[O-])cc2)ccc1O 144585100 HOZPLOKOZZWXCH-OEAKJJBVSA-N 402.410 4.764 30 40 HJEB CCc1ccc2c(c1)/C(=N/Nc1ccc(Cl)cc1Cl)C(=O)N2C1CSC1 223724300 OSCPJYIHAVWWJM-NKFKGCMQSA-N 406.338 4.834 30 40 HJEB CCOC(=O)c1ccc(N2[C@H](C#N)c3ccccc3O[C@@H]2c2ccccc2O)cc1 1741242 MJHKXAUJNSYQHX-NFBKMPQASA-N 400.434 4.731 30 40 HJEB Cc1cccc(C)c1/N=C1\S[C@H](CC(=O)Nc2ccccc2F)C(=O)N1C1CC1 3591220 PTZQJRPTBHIGRH-UEAMBXKFSA-N 411.502 4.565 30 40 HJEB CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Br)cc1 4626458 RYVPYGYBLJNONT-KDOFPFPSSA-N 408.336 4.950 30 40 HJEB COc1ccc(OC)c([C@@H]2CC(=O)N(c3ccccc3Cl)C3=C2C(=O)CCC3)c1 4944926 CXMQYPQRICFEPZ-INIZCTEOSA-N 411.885 4.885 30 40 HJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1 5839711 NQCQDIPMJFQTJF-HXUWFJFHSA-N 415.493 4.787 30 40 HJEB Cc1cc(C)nc(NC(NC(=O)c2ccc(F)cc2)(C(F)(F)F)C(F)(F)F)c1 6075991 LMEYLAWXVJIJEQ-UHFFFAOYSA-N 409.305 4.500 30 40 HJEB O=C(/C=C/c1ccccc1OCc1ccccn1)c1ccc(N2CCOCC2)c(F)c1 23043275 LLMAXSYJMFTIKX-PKNBQFBNSA-N 418.468 4.532 30 40 HJEB C=CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2cccc(Cl)c2)c2cccc(C)c21 32094946 UTEFBXGVCBWSEA-HSZRJFAPSA-N 418.884 4.645 30 40 HJEB O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2)/C1=C(\O)c1cc2ccccc2o1 102803603 LGZJUEFJRWHYJE-GHNGSUTGSA-N 402.431 4.516 30 40 HJEB C/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)C(=O)N1C 408930156 SRVSMFPZBXFCGV-MDRWVBAWSA-N 420.893 4.599 30 40 HJEB Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(C(C)C)cc3)c(C#N)c2=O)cc1C 409196724 WMLNTNJDRNNTPC-WQLSENKSSA-N 413.477 4.713 30 40 HJEB CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1c(C)n[nH]c1C 4713674 UJHRTKPWIZWGID-KAXIZBKFSA-N 413.572 4.801 30 40 HJEB C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1cccc(C)c1C 7721457 GWALTCLNNFEXNX-UHFFFAOYSA-N 411.889 4.600 30 40 HJEB C[C@@H](NC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1)c1cccs1 9835322 MHVFDZKILUODQT-OAHLLOKOSA-N 421.547 4.842 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)CN1CCc2sccc2[C@@H]1c1ccccc1 12982820 OATVMQLKASSLNV-QFIPXVFZSA-N 407.926 4.859 30 40 HJEB CCOc1cc([N+](=O)[O-])cc(/C=N\c2ccc(O)c(-c3nc4ccccc4o3)c2)c1O 16688219 FAGBDQRQXNZOAZ-FMCGGJTJSA-N 419.393 4.964 30 40 HJEB C=CCn1c(-c2ccccc2)c(NC(=O)OCC)s/c1=N\N=C\c1ccccc1 27016033 FQCDOVRWBFFNBR-MQIKJTMWSA-N 406.511 4.906 30 40 HJEB O=C1N/C(=N/c2ccccc2)S/C1=C\c1cccc(OC(=O)c2ccccc2)c1 33347956 YNJJTBCRYMMDDE-HKWRFOASSA-N 400.459 4.797 30 40 HJEB C#CCOC(=O)c1ccc(OCc2cccc(Br)c2)c(Br)c1 226326118 SUAVGVBPFYMPPI-UHFFFAOYSA-N 424.088 4.581 30 40 HJEB Cc1ccc(/N=C/c2cccc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)cc1 3082805 GNBKTUZNSWXLDH-LPYMAVHISA-N 405.366 4.781 30 40 HJEB C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1ccc(Cl)cc1 3536801 WWFQUEWPKOTQQU-RHSMWYFYSA-N 404.967 4.572 30 40 HJEB COCCNc1c(Cc2ccccc2Cl)c(C)c(C#N)c2nc3ccccc3n12 4170456 PSGOBVFTVIWGDV-UHFFFAOYSA-N 404.901 4.970 30 40 HJEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C#N)C1 5198018 AORQVCVHMJZNIX-KBMXLJTQSA-N 400.544 4.766 30 40 HJEB C=CCN(C(=O)C1=NN(c2ccccc2)C(=O)CC1)c1nc(-c2ccccc2)cs1 5617529 HCRWJQJRPAOMMD-UHFFFAOYSA-N 416.506 4.512 30 40 HJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2nc3ccccc3[nH]2)cc1 5695113 JLYQMUORUPYYKN-MFKUBSTISA-N 408.465 4.870 30 40 HJEB O=C1C[C@@H](c2cccc(Cl)c2)CC2=C1[C@H](c1cc(F)cc(F)c1)n1ncnc1N2 18222957 CZAZHYXBAVNIHG-YUNKPMOVSA-N 412.827 4.625 30 40 HJEB Cc1cc(C)c(NC(=O)COC(=O)c2cccc3c2/C(=N/O)c2ccccc2-3)c(C)c1 20344431 IDSZVYZYWMNCHL-SOYKGTTHSA-N 414.461 4.614 30 40 HJEB CC(=O)/C(=C\c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)C(=O)c1ccc(F)cc1 25388219 IHIPEPSYJRIKJM-GZTJUZNOSA-N 423.425 4.530 30 40 HJEB O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCCCC2)c1ccc([N+](=O)[O-])cc1 27525284 AUEZKAWRZNMLNQ-UHFFFAOYSA-N 410.881 4.614 30 40 HJEB N#Cc1cccc(CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)c1 67259904 PXSGNOXBPBWBPW-UHFFFAOYSA-N 407.495 4.809 30 40 HJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(F)cc1 409317658 ROYWAWZOSJNSID-LBPRGKRZSA-N 402.267 4.694 30 40 HJEB COc1ccc2cc(C#N)c(SCC(=O)Nc3ccc4sc(C)nc4c3)nc2c1 6444299 WMLVFOJKZKPSIC-UHFFFAOYSA-N 420.519 4.764 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccccc2Cl)cc1 9763868 ZCWXPIKEJCRJOU-KRWDZBQOSA-N 410.882 4.888 30 40 HJEB C=CCOc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc1 10329328 WTLFMJYSLHVLCL-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB Cc1ccccc1/N=C/c1ccc(N(CCC#N)S(=O)(=O)c2ccccc2)cc1 17215680 WUUIRTJMNUXZMK-XIEYBQDHSA-N 403.507 4.855 30 40 HJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102707079 ASPHLRNLKBRIFK-LFVOPCPISA-N 408.841 4.571 30 40 HJEB O=[N+]([O-])c1cc(Br)cc(/C=N\c2ccccc2Br)c1O 409109212 ZSMKMYCILQMRLE-APSNUPSMSA-N 400.026 4.576 30 40 HJEB COc1cc(/C=N/c2cccc(Cl)c2C)cc(I)c1O 409216932 MLRDJFYTCJSMEZ-QGMBQPNBSA-N 401.631 4.718 30 40 HJEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccccc1 409358365 FCFYPEKPXALWAF-UHFFFAOYSA-N 410.568 4.628 30 40 HJEB CCOC(=O)c1sc(N/C=C/C(=O)c2cccc(OC(F)F)c2)c(C#N)c1C 2792326 NELUWGKOLFRIEM-BQYQJAHWSA-N 406.410 4.515 30 40 HJEB C/C(=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)NNc1nc2ccccc2s1 4113486 RJPJHAMMSTTWOF-SREVYHEPSA-N 401.307 4.519 30 40 HJEB N#Cc1ccc(OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)cc1 5108995 NACGSZUCKBXQQK-HXUWFJFHSA-N 405.841 4.561 30 40 HJEB C/C(=N\NC(=S)NCCc1ccccc1)c1ccc2ccccc2c1OC(F)F 5504469 SOSPVKWNCKTYCJ-CVKSISIWSA-N 413.493 4.872 30 40 HJEB COc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(N4CCCCC4)cc3C)S2)cc1 15013280 SGVVLBSLHUTXLS-RCCKNPSSSA-N 407.539 4.886 30 40 HJEB N#Cc1cccc(C(=O)N[C@@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)c1 24716051 OINVWVLEAKCMCD-FQEVSTJZSA-N 420.394 4.973 30 40 HJEB CCCOc1ccccc1/C=C1/S/C(=N\c2cccc(C(=O)O)c2)N(CC)C1=O 210528081 ARBONTVKFOIOKF-XGHAMVSDSA-N 410.495 4.798 30 40 HJEB Cc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)cc1C 408783085 MVJYYVOVKHHCPD-WYMPLXKRSA-N 409.873 4.555 30 40 HJEB Cc1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)cc(C)c1O 409371977 CRRZZTDPOXDPPC-LCFHROCOSA-N 408.523 4.792 30 40 HJEB C=CCn1c(=O)c2ccccc2n2c(SCc3ccccc3C(F)(F)F)nnc12 3365327 DLLIPJNLMIHGJW-UHFFFAOYSA-N 416.428 4.541 30 40 HJEB Cc1ccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)c(C)c1 5570777 BNTTYKNPEJCDPW-WSDLNYQXSA-N 407.430 4.973 30 40 HJEB C=CCn1c(SCC(=O)N(c2ccccc2)C(C)C)nnc1-c1ccc(F)cc1 6096949 WFPMCULNURVCGM-UHFFFAOYSA-N 410.518 4.804 30 40 HJEB C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cc2cccc(OC)c2o1 6762453 ZJFIOSGJWBRPHC-UHFFFAOYSA-N 405.479 4.861 30 40 HJEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 6785496 PRLDBZWQVXZBML-JOCHJYFZSA-N 417.461 4.629 30 40 HJEB Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2cccs2)n(Cc2ccccc2)c1C 8229730 CJKXEUWUCQEFDY-OAQYLSRUSA-N 418.566 4.862 30 40 HJEB N#CCCn1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)c(-c2ccccc2)n1 9847183 BNTGSOVYKPYQPS-DEOSSOPVSA-N 423.476 4.823 30 40 HJEB NC1=C(c2nc(-c3ccc(F)cc3)cs2)C(=O)CN1c1cccc(C(F)(F)F)c1 12585240 XHMUEHOEZVBBKM-UHFFFAOYSA-N 419.403 4.685 30 40 HJEB Cc1cccc2cc(/C=N/Nc3nc(-c4ccccc4)c4ccccc4n3)c(=O)[nH]c12 46085353 LFAWYCNDYRZQLO-CVKSISIWSA-N 405.461 4.893 30 40 HJEB CC1=CC(=O)[C@H](C(=O)Nc2ccccc2)[C@H](c2ccccc2)[C@H]1C(=O)Nc1ccccc1 254344270 VKERHOBJPKFSOS-GVAUOCQISA-N 424.500 4.809 30 40 HJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3cccc(Cl)c3Cl)o1)[C@H]1C=C[C@H]2CC1 408727576 FNUQOQWRRCMFKL-XPVQAJCTSA-N 415.276 4.785 30 40 HJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(Br)cc1OC(C)C 408908309 BNAZKERIBCTCJH-GRSHGNNSSA-N 408.252 4.599 30 40 HJEB Cc1c(/C=C2/SC(=S)N(C)C2=O)c2ccccc2n1Cc1ccccc1C#N 409350049 WYPRVHWQSATFKA-RGVLZGJSSA-N 403.532 4.701 30 40 HJEB N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1ccccc1Cl 662194 ZUXOBIUQTMISDQ-UHFFFAOYSA-N 423.881 4.733 30 40 HJEB Cc1ccc(F)cc1NC(=O)CSc1nc(-c2ccc3c(c2)OCO3)ccc1C#N 662277 ANMPRTBLRATMLV-UHFFFAOYSA-N 421.453 4.527 30 40 HJEB O=C(Cc1cccc2ccccc12)OCC#CCSc1nnc(-c2ccccc2)o1 2258434 BKYXZEWSEKTPPU-UHFFFAOYSA-N 414.486 4.771 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(OC)cc1 2450525 CJORGWRKUXOKCN-UHFFFAOYSA-N 414.918 4.524 30 40 HJEB COc1cc(/C=C/C(=O)Nc2ccc3nc(SC)sc3c2)ccc1OCC#N 5861233 OILSXHACWQPNST-XBXARRHUSA-N 411.508 4.581 30 40 HJEB C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3cc(OC)cc(OC)c3)c12 8342535 ILAXGISVQIBQEX-ZHACJKMWSA-N 401.466 4.697 30 40 HJEB Cc1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1C 18113403 WQMUNXGSFZVVJJ-HLGQQVFSSA-N 401.919 4.547 30 40 HJEB COc1ccccc1CN/N=C/c1cc(Br)c(C)c(Br)c1 20762043 AUQJEMRWTXQRKM-DJKKODMXSA-N 412.125 4.652 30 40 HJEB COC(=O)c1ccc(/C=C2\S/C(=N/c3ccc(OC)cc3)N(CC(C)C)C2=O)cc1 96936321 LBHLUUZEBBDIJY-RLYGRLLTSA-N 424.522 4.742 30 40 HJEB O=S(=O)(NCc1ccc(/C=N/c2cccc(Cl)c2)o1)c1ccc(Cl)cc1 408785050 XHPVWNMQNHXLGQ-SRZZPIQSSA-N 409.294 4.816 30 40 HJEB C=CCc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(OC)c1O 409070640 DEZXQBDOBRZRBH-UHFFFAOYSA-N 407.510 4.563 30 40 HJEB CCN1C(=O)/C(=C\c2ccc(O)c(Br)c2)S/C1=N/c1ccc(F)cc1 409220584 BUCOGUWEHVGCKT-XSGZQOPMSA-N 421.291 4.918 30 40 HJEB CC(C)C[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1ccc2c(c1)OCCO2)C3=O 1081801521 JBYMPRFRIVNVMN-PZUDMAOCSA-N 406.434 4.513 30 40 HJEB C=CCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12 4739556 MMIFZIHYEUDCLK-AREMUKBSSA-N 421.500 4.682 30 40 HJEB C=C(C)COc1ccc(/C=C/[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OC 5137345 XVWRGMOCLJSHIO-FIUWIIBXSA-N 418.537 4.677 30 40 HJEB C=CCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(C(C)C)cc3)S2)cc1 5234063 YKVXGIBKLJIHJD-MNQDVBFDSA-N 407.539 4.539 30 40 HJEB O=C1Nc2ccc(Br)cc2/C1=N/N=C\c1ccc(Cc2ccccc2)cc1 16480969 JJNTXQHKZLZYCZ-OYKKKHCWSA-N 418.294 4.815 30 40 HJEB CSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2ccc3c(c2)CCC3)o1 36611496 PFPWCFRZLRUTJJ-YDZHTSKRSA-N 420.494 4.803 30 40 HJEB CN(C)c1ccc([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 100004937 USQUKFMUAQRPNL-NRFANRHFSA-N 411.542 4.612 30 40 HJEB CN(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccccc2F)cc1 102857801 BWTAEHPYBOAJDO-HOGKFDNTSA-N 416.452 4.518 30 40 HJEB COc1ccc(N2Cc3ccccc3/C2=N\C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 102947722 RKXKROQKNKDKHV-LFCDZELCSA-N 413.433 4.610 30 40 HJEB O=C(NCc1cccnc1)c1ccccc1/N=C\c1cc(Cl)cc(Cl)c1O 104168698 ATFXVYYZRSDIDJ-MSXFZWOLSA-N 400.265 4.775 30 40 HJEB CCOC(=O)c1ccc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)cc1 408738792 OVDJWGPZSVVFQA-BOPFTXTBSA-N 400.887 4.717 30 40 HJEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(Br)cc1/C=N/O 409088030 VSZDWVRDJHNMDE-FBCYGCLPSA-N 405.126 4.977 30 40 HJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(F)c(Br)c2)C1=O 409159382 TWAVDKNNAZJZGA-LZYBPNLTSA-N 417.259 4.696 30 40 HJEB CCCCCN1C(=O)S/C(=C\c2cc(Br)ccc2OCC#N)C1=O 409215641 CTVMVTUFGATCFI-PTNGSMBKSA-N 409.305 4.578 30 40 HJEB Cc1c(Cl)cccc1NC(=O)C[C@H]1S/C(=N/c2ccccc2)N(C2CC2)C1=O 3250693 MOTMXOYXBLTNAG-QCLNCQLRSA-N 413.930 4.771 30 40 HJEB CC(C)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 5444136 QOSHDVPZPIXUJN-SFHVURJKSA-N 414.299 4.683 30 40 HJEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@H](C)C[C@@H](C)C3)C2=O)c(OC)c1 20646932 XVNJBHAHCONFDC-ZYTDIZHASA-N 423.509 4.504 30 40 HJEB Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/Nc3nc4ccccc4s3)cc2)cc1 59483049 CMALGXABVMQXBO-HYARGMPZSA-N 423.519 4.818 30 40 HJEB CCOC(=O)c1sc(N/N=C/c2ccc(OC(=O)c3cccc(C)c3)cc2)nc1C 59503469 VSFVOKMFIIUGOY-YDZHTSKRSA-N 423.494 4.602 30 40 HJEB Cc1ccc(C(=O)/C=C(\O)C(=O)Nc2cc(C)c(C)cc2Br)c(C)c1 101355133 GZOPYSQELKHDPJ-GRSHGNNSSA-N 402.288 4.946 30 40 HJEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(Cl)cc([N+](=O)[O-])c2O)S1 409233465 SIGVWZHKKMRQAK-MKMNVTDBSA-N 424.265 4.807 30 40 HJEB Cc1cccc(CN2C(=O)N/C(=C/c3ccccc3OCc3ccccc3C#N)C2=O)c1 409243477 YZJFYJFIORMGDT-OEAKJJBVSA-N 423.472 4.539 30 40 HJEB N#Cc1ccc(Nc2nc([C@H]3CCCCN3Cc3ccc4[nH]ccc4c3)cs2)cn1 585293016 BVAWDBYFGRZWOK-JOCHJYFZSA-N 414.538 5.362 30 40 HJEB O=[N+]([O-])c1c(O)nc(O)nc1/C=C/c1ccc(/C=N/c2cccc3ccccc23)cc1 5704970 LWDNPHQWKDVFKJ-PPZDZUQXSA-N 412.405 4.870 30 40 HJEB C=CCn1c(SCCOc2ccccc2C(C)=O)nc2cc(Cl)ccc2c1=O 9085730 JVLFCKRYUYMCCV-UHFFFAOYSA-N 414.914 4.610 30 40 HJEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1cccnc1Cl 9119822 VTXXDODKDHDXQF-UHFFFAOYSA-N 423.881 4.553 30 40 HJEB Cc1cccc(C)c1NC(=O)C[C@@H]1S/C(=N/c2ccccc2C(F)(F)F)NC1=O 9540282 SCPYJSRLVIKHMK-HNNXBMFYSA-N 421.444 4.570 30 40 HJEB C=CCn1c(COc2ccc(F)cc2)nnc1SCc1nc(-c2ccccc2)no1 12697343 UKOYFHWXESPDGO-UHFFFAOYSA-N 423.473 4.525 30 40 HJEB C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1cc(C)ccc1C 17084977 LVENAVCRUUWZSQ-ZPKJPUMHSA-N 407.539 4.758 30 40 HJEB Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccc(SCc2cccnc2)cc1 24050737 IYOVPQMCEZSJKY-UHFFFAOYSA-N 419.554 4.672 30 40 HJEB COc1cc(/C=C/C(=O)Nc2ccc(Oc3ccc(CC#N)cc3)nc2)cc(OC)c1 32915462 AZENPKUCKMRTGI-WEVVVXLNSA-N 415.449 4.609 30 40 HJEB Cc1ccc(Cl)cc1NC(=O)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F 101510601 OHIOLJDNUBHFKN-LBPRGKRZSA-N 415.639 4.782 30 40 HJEB CN(C)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)o1 408783869 RWAJNKBQVZFJDR-MYYYXRDXSA-N 407.539 4.967 30 40 HJEB COc1ccccc1NC(=O)c1sc(NC(=O)c2ccc(C)cc2)c(C#N)c1C 838398 JJVSICIMVRXSFK-UHFFFAOYSA-N 405.479 4.750 30 40 HJEB C=C(C)COc1ccc2c(-c3cc4cccc(OC)c4oc3=O)cc(=O)oc2c1C 2131820 KVEHMZWOTXZOFH-UHFFFAOYSA-N 404.418 4.838 30 40 HJEB biogenic CCC[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2C)C1=O 4955722 XLXBEMZMGRFILZ-FDJFIASXSA-N 410.499 4.537 30 40 HJEB CN(C)c1ccc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc1Br 16186549 KTEKNOAICZBPES-YBEGLDIGSA-N 420.307 4.546 30 40 HJEB COc1ccc2c(c1)c(CC(=O)OCCCC#N)c(C)n2C(=O)c1ccc(Cl)cc1 21712495 KPURESSIVLPEPN-UHFFFAOYSA-N 424.884 4.690 30 40 HJEB CCCCOc1ccc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)cc1OC 35125121 XENHQVLZDOMAPY-VZAFCAAPSA-N 417.556 4.706 30 40 HJEB C(=N/n1c(-c2cccs2)cs/c1=N/c1cccnc1)\c1ccc2c(c1)OCO2 103461481 MSYLEWZAOVWKFM-ISVDKXPBSA-N 406.492 4.516 30 40 HJEB COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2ccc([N+](=O)[O-])cc2)ccc1O 408990807 WMUAMNHAAOCBSM-YDZHTSKRSA-N 402.410 4.683 30 40 HJEB C#CCOc1c(Br)cc(Br)cc1/C=N/c1ccc(OC)cc1 409203181 VPUJAQIEIHHXJN-RGVLZGJSSA-N 423.104 4.983 30 40 HJEB CCOc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCC(=O)O 409213768 VOHNUQMXMINPFK-UFFVCSGVSA-N 406.276 4.679 30 40 HJEB Cc1sc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c(C#N)c1C 642600 BTESBOSEOGCREO-UHFFFAOYSA-N 404.904 4.671 30 40 HJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(F)cc2)cc1 702733 CKNZCSZMAJQKCX-NRFANRHFSA-N 421.424 4.596 30 40 HJEB Cc1sc(NC(=O)CSc2ccc(-c3nc4ccccc4[nH]3)cn2)c(C#N)c1C 1329664 NNPKFDMYUYSOES-UHFFFAOYSA-N 419.535 4.906 30 40 HJEB COc1ccc(-c2nc3n(n2)[C@H](c2ccccc2Cl)C2=C(CCCC2=O)N3)cc1 4279835 MSHWNOFTXAWJML-HXUWFJFHSA-N 406.873 4.629 30 40 HJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(C)c1 4993260 UJVTXYYSUVUKRV-QHCPKHFHSA-N 402.494 4.610 30 40 HJEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O 5960778 WLZCRVMKDJFJGM-BKUYFWCQSA-N 402.402 4.539 30 40 HJEB biogenic CC/N=c1\scc(-c2ccc(Br)cc2)n1/N=C/c1ccc(F)cc1 12603324 MEKIRDKIGRITLO-ZBJYABMISA-N 404.308 4.921 30 40 HJEB CCCC[C@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O 16755234 BIXPSTMFUQVXIM-RWNPKEDZSA-N 422.959 4.724 30 40 HJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(C)c2[C@H]3c2ccccc2)cc1OC 18200077 KIWFBUFPDIZXDP-GAJHUEQPSA-N 415.493 4.694 30 40 HJEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@@H](C)CC2=O)N1 26456687 MXLOTMOFTFFFBD-MCMMXHMISA-N 421.928 4.896 30 40 HJEB Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2cc(Cl)ccc2O)cc1 104094080 QBIJGAKQLQRDLW-LPYMAVHISA-N 400.887 4.905 30 40 HJEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C)cc3)c(OCC)c2)C1=O 408916282 AZHKROVDBFPDQJ-KGENOOAVSA-N 407.491 4.642 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(OC)c(OC)cc3Cl)S2)cc1 408954627 UFDNSMHRNMYBGQ-VCHYOVAHSA-N 418.902 4.648 30 40 HJEB CN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)SC1=Nc1ccc(N(C)C)cc1 408961951 VYJOHPPKGMKVMK-OUUDUQSLSA-N 420.582 4.977 30 40 HJEB C=CCN(CC=C)C(=O)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 408976019 DQMNBWNHOQUFLU-UHFFFAOYSA-N 407.477 4.568 30 40 HJEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2ccccc2OC)C3=O)cc1 2096787 LMWRCUMULHSTKJ-QRVIBDJDSA-N 416.429 4.677 30 40 HJEB biogenic COC(=O)C1=C(Nc2ccccc2)S/C(=C/c2ccc(Br)cc2)C1=O 2813493 MGJANTVOXVQAJW-RVDMUPIBSA-N 416.296 4.603 30 40 HJEB N#Cc1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 3313959 MGOXIDVQLWEKQA-UHFFFAOYSA-N 407.429 4.569 30 40 HJEB COc1ccc2[nH]c3c(=O)n(/N=C/[C@H](C)Cc4ccc(C(C)(C)C)cc4)cnc3c2c1 5164452 UCXWKCOYRLZGAS-NKZWWHGNSA-N 416.525 4.897 30 40 HJEB C=CCSC1=NC(C)(C)C[C@]2(C[C@H](c3ccccc3)c3ccc(O)c(O)c3O2)N1 5823721 IFGKIGVDILAGBM-UZUQRXQVSA-N 410.539 4.756 30 40 HJEB COCCCN1C(=O)/C(=C/c2ccc(Cl)cc2)S/C1=N/c1ccc(OC)cc1 6579836 IYEYHZMSRVHYHY-QUUARBKMSA-N 416.930 4.989 30 40 HJEB COc1ccc(OC)c([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3onc(C)c32)c1 9482070 KYFDNVNWBPHYJY-WAIKUNEKSA-N 416.477 4.958 30 40 HJEB CC1CCN(CN2C(=O)/C(=N\c3cccc(C(F)(F)F)c3)c3ccccc32)CC1 16609199 WQNDVWCHYIYSQL-QOMWVZHYSA-N 401.432 4.862 30 40 HJEB COc1ccc(OC)c(NC(=O)CSc2nc3ccc(C(C)C)cc3cc2C#N)c1 35288912 QGGLEHUTJWDWHZ-UHFFFAOYSA-N 421.522 4.978 30 40 HJEB Cc1cc2cc(C#N)c(NCCNC(=S)Nc3ccccc3Cl)nc2cc1C 35312859 SUPXXGKTBYHOTR-UHFFFAOYSA-N 409.946 4.775 30 40 HJEB CC(=O)N[C@@H](CC(=O)N1CCS/C1=N/c1cccc(Cl)c1C)c1cccs1 102842014 NVIGMQORJARJBH-QKDOTCOFSA-N 421.975 4.540 30 40 HJEB C/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)C(=O)N1C 408929110 HDPJINBYXSBNQH-MDRWVBAWSA-N 420.893 4.599 30 40 HJEB COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C(C)(C)C)cc1 4813260 MEWSVPYZVCPPIE-IBGZPJMESA-N 413.539 4.660 30 40 HJEB COc1cc2c(cc1OC)/C(=C/C(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)NCC2 13576821 DQSCMMQIZDKXHG-UEMWTREESA-N 422.308 4.534 30 40 HJEB C=CCn1c(SCc2nc(C(C)C)no2)nc2scc(-c3ccco3)c2c1=O 24841112 JWZHFZLPHSQOGZ-UHFFFAOYSA-N 414.512 4.703 30 40 HJEB CCOc1ccc(C(=O)C2=CN(c3cccc(F)c3)c3ccccc3S2(=O)=O)cc1 32984312 RGXPYDCRGUNZBX-UHFFFAOYSA-N 423.465 4.874 30 40 HJEB CC(C)N(CCC#N)Cn1nc(Nc2cccc(Br)c2)sc1=S 57995759 QQGBODJSKHSVML-UHFFFAOYSA-N 412.382 4.762 30 40 HJEB COc1ccc(OC)c(/N=C2/SCCCN2C(=O)c2ccc(OC(F)F)cc2)c1 96398897 OMNUEISZVSJDFQ-BSYVCWPDSA-N 422.453 4.572 30 40 HJEB O=S(=O)(NCc1ccc(/C=N/c2ccccc2Cl)o1)c1ccc(Cl)cc1 408777555 BYMGPFBMNXSPOV-SRZZPIQSSA-N 409.294 4.816 30 40 HJEB CCc1nnc(S)n1/N=C/c1cc(Cl)ccc1OCc1cccc(Cl)c1 408845389 GNAFPIYZAMHAJI-UFFVCSGVSA-N 407.326 4.897 30 40 HJEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1C)C2=O 2107559 SIGYDCPBMSTYAE-XKZIYDEJSA-N 416.429 4.848 30 40 HJEB biogenic Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2cccs2)no1 8996411 GYMFLWNHLLUCCZ-IBGZPJMESA-N 424.478 4.615 30 40 HJEB CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1 8996943 QCVOFMOOHNTACV-NRFANRHFSA-N 418.449 4.555 30 40 HJEB COc1ccc(N/C(=N\S(=O)(=O)c2ccc(C)cc2)c2ccc(Cl)cc2)cc1 12378352 UHFGAJJMBUTQTC-UHFFFAOYSA-N 414.914 4.905 30 40 HJEB C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nc2ccccc2c1=O 15231239 ZFVLEBFBCJNZNJ-UHFFFAOYSA-N 420.321 4.620 30 40 HJEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc(-c3ccccc3)cc1)n1nnnc1N2 18200952 RHVCJXAIWXDMCW-SQJMNOBHSA-N 419.488 4.756 30 40 HJEB CCCCCOc1cccc(/C=N\Nc2cnn(-c3ccccc3)c(=O)c2Cl)c1 31783708 VQUKGPDHBJDTCD-IWIPYMOSSA-N 410.905 4.901 30 40 HJEB CC(=O)Nc1ccc(/N=C/c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)cc1 408540652 ASYZOCWHRFXRHP-WYMPLXKRSA-N 401.422 4.690 30 40 HJEB N#Cc1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccccc4Cl)C3=O)o2)cc1 4704791 ZPEGLLNZPACCBI-ODLFYWEKSA-N 403.825 4.565 30 40 HJEB CCCCCCCCCCCCn1c(SCCC)nc2c1c(=O)[nH]c(=O)n2C 8425686 UKBKQIPRSILUMF-UHFFFAOYSA-N 408.612 4.846 30 40 HJEB CCN1C=C(C(=O)/C=C/c2ccc(Br)cc2)[C@H](c2ccccc2)NC1=O 12389160 WZEGEKWYKPNZTN-YPNIWSFNSA-N 411.299 4.702 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)CN1CCc2sccc2[C@H]1c1ccccc1 12982822 OATVMQLKASSLNV-JOCHJYFZSA-N 407.926 4.859 30 40 HJEB CCOc1ccc(NC(=O)[C@H](C)Sc2nc(C)cc(C(F)(F)F)c2C#N)cc1 14672325 WVJLDXGLAQKEMF-LBPRGKRZSA-N 409.433 4.799 30 40 HJEB N#Cc1ccc(NC(=O)N(CCc2nc3ccccc3[nH]2)Cc2ccc(F)cc2)cc1 35315003 OKHDLHRIAVAIFD-UHFFFAOYSA-N 413.456 4.850 30 40 HJEB CC(C)c1ccc([C@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCCC2)cc1 35672512 DWGFBZDHRUCZHB-QFIPXVFZSA-N 401.514 4.981 30 40 HJEB C=CCOc1c(CN(Cc2ccccn2)C2CC(C)(C)NC(C)(C)C2)cccc1OC 36740520 XBOWRUSMVULYHM-UHFFFAOYSA-N 423.601 4.966 30 40 HJEB O=C(OCC(F)(F)[C@H](F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F 169795669 MEVCLQPYAUIZFA-VKHMYHEASA-N 408.110 4.508 30 40 HJEB CCc1ccccc1/N=C/c1cc(Br)c(I)o1 408853200 ZQVBJUZBLUPWJM-LZYBPNLTSA-N 404.045 4.960 30 40 HJEB Cc1cc(/N=C/c2ccc(O)c(I)c2)ccc1Br 408904009 CGSCSCUDZHQOQF-CAOOACKPSA-N 416.056 4.818 30 40 HJEB Cc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)S2)cc1 408966731 QEFFJKRWJBXVDD-CPNJWEJPSA-N 404.451 4.586 30 40 HJEB COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)c1 2234789 UDRSDSTVYUAHIF-UUYOSTAYSA-N 420.392 4.678 30 40 HJEB C=C(C)COc1ccc(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OC 2399813 XVWRGMOCLJSHIO-FXXWNWNUSA-N 418.537 4.677 30 40 HJEB Cc1ccc(N(CCC#N)C(=O)COc2ccc(Cl)cc2Br)cc1 3415774 RDOQNWWRLCSDRO-UHFFFAOYSA-N 407.695 4.737 30 40 HJEB CN1CCN(/N=C/c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)CC1 5578525 ANGRLOSXOUVOKZ-MMCYXAQXSA-N 423.564 4.624 30 40 HJEB N#CCn1c(CN2CC[C@@H]3CCCC[C@@H]3C2)nc2scc(-c3ccccc3)c2c1=O 9515697 BKOOOXRYZWWMHD-PKOBYXMFSA-N 418.566 4.661 30 40 HJEB CC(C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccs1 13132555 WJDJKSBPSAHNTC-HNNXBMFYSA-N 401.557 4.533 30 40 HJEB N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1 49574931 PPPXFUZXGGVQPF-HSZRJFAPSA-N 415.468 4.641 30 40 HJEB CC(C)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)cc1 102401951 DYORMUALZZJDHI-MRJHHRETSA-N 418.518 4.888 30 40 HJEB CCC(=O)O[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]3OC(=O)CC)[C@@H]21 118929748 ZUKPWZQOHOYJDV-BTPIWGNASA-N 416.558 4.772 30 40 HJEB CCCCn1cc(CN2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c(C)n1 585295388 XRDALDMZUNJUSB-HSZRJFAPSA-N 415.545 4.734 30 40 HJEB Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(c1nc3ccccc3s1)[C@H]1CCCN21 3353123 HXAIOWRZSWFKSA-ZJSXRUAMSA-N 411.534 4.777 30 40 HJEB COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)c1 9111013 CGFGBNVYSHIFAH-QHCPKHFHSA-N 413.473 4.516 30 40 HJEB CN(CCC#N)c1ccc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1 9367944 OZZXTPBFFUSYEB-WOJGMQOQSA-N 400.265 4.688 30 40 HJEB C[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2cccc3ccccc23)C1=O 9380261 YETATIJURIOYPG-OCTMNTJWSA-N 418.478 4.602 30 40 HJEB O=C1/C(=C\c2ccccc2)CN(C(=O)C(Cl)(Cl)Cl)C/C1=C/c1ccccc1 16953461 WGLNDYWITCIUGN-WHYMJUELSA-N 420.723 4.935 30 40 HJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)Cc3ccccc3)c2C#N)C1 17089022 GSMOFIHZLPLHBD-HNNXBMFYSA-N 411.596 4.826 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccn3)nn1[C@H]2c1ccsc1 18200036 MMJYXDITMUOPFW-SFHVURJKSA-N 423.567 4.685 30 40 HJEB O=C(CC(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F 137121763 OTYOPZXSOVUOJH-UHFFFAOYSA-N 404.159 4.533 30 40 HJEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223355493 OYGVNQWZKABRNW-SANMLTNESA-N 412.533 4.692 30 40 HJEB C#C[C@@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](OC(C)=O)CC[C@H]34)[C@@]2(C)C[C@@H]1OC(C)=O 253617087 BANSTEIUNHFJQD-ZSGIIQJJSA-N 400.559 4.752 30 40 HJEB C=C[C@H](C)N1C(=O)S/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O 408962186 WZTDKQYTUBDAJC-YQNUULROSA-N 409.463 4.575 30 40 HJEB CCSc1nnc(N2C(=O)C[C@@H](c3ccsc3)C3=C2CC(C)(C)CC3=O)s1 1444433 MHUPRUNDECHWLR-LBPRGKRZSA-N 419.597 4.875 30 40 HJEB CCCCCCC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)C1=O 3449258 UKVBRFDUFOTCHF-IBGZPJMESA-N 414.333 4.603 30 40 HJEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2C#N)C1 4646581 VQOQZXAILINBCF-KBMXLJTQSA-N 402.560 4.990 30 40 HJEB COc1ccc(C)cc1NC(=O)[C@H](Oc1ccc(C#N)cc1OC)c1ccccc1 5198528 YTORZZGOSZJPPI-HSZRJFAPSA-N 402.450 4.643 30 40 HJEB C#CCn1cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)c2ccccc21 5586334 NXGJWAQKRBKJKR-FTJNEJEMSA-N 415.518 4.525 30 40 HJEB CSc1ccc([C@H]2C3=C(CCCC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1 5997455 PEOJFVWQTHMENC-IBGZPJMESA-N 403.507 4.864 30 40 HJEB CCN1C(=O)N(C(C)=O)[C@H](c2ccccc2)C(C(=O)/C=C/c2ccc(OC)cc2)=C1C 6604162 JYJUXPRGRXNGOR-KROBSHITSA-N 418.493 4.597 30 40 HJEB CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 9483142 UAIUOTRPGSRUSP-HSZRJFAPSA-N 423.944 4.702 30 40 HJEB CCCCCCCCOc1ccc(/C=C2\SC(=O)N(CCC(=O)O)C2=O)cc1 101015999 XNHPOBAEBHCWOH-SDXDJHTJSA-N 405.516 4.937 30 40 HJEB COc1cc(N2CCCCC2)ccc1/C=C1\SC(=Nc2ccccc2C)NC1=O 409235122 NVVNEVZHHWEJGP-STZFKDTASA-N 407.539 4.886 30 40 HJEB N#Cc1c(N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)sc2c1CCCC2 1450866 ZIISYLPVJSRRQW-OAHLLOKOSA-N 418.733 4.630 30 40 HJEB Cc1cccc(NC(=O)NC(Oc2ccc(F)cc2)(C(F)(F)F)C(F)(F)F)n1 2282251 WKVUIIOSNUYGDO-UHFFFAOYSA-N 411.277 4.551 30 40 HJEB C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cccnc1 2408116 OBTNYONYZNUTGG-UHFFFAOYSA-N 420.325 4.564 30 40 HJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1CC 5478216 SWNULFCMYZGTTR-UHFFFAOYSA-N 422.554 4.645 30 40 HJEB Cc1cc(/C=N/Nc2ccc(Cl)nn2)c(C)n1-c1ccc(Br)cc1 5570575 FJTZXDFABYZAJW-KEBDBYFISA-N 404.699 4.746 30 40 HJEB COc1cccc(-n2c(S[C@H](C)C#N)nc3sc4c(c3c2=O)CCCCC4)c1 6586818 BJABKNJEWHKSCV-CYBMUJFWSA-N 411.552 4.729 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](C)Oc1ccccc1 13850564 QIUYFBHOJALCMB-KRWDZBQOSA-N 422.554 4.897 30 40 HJEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccc(C)cc2)CCCN(C(=O)CC)C1 19498659 BTHXXVWOSURQNH-SANMLTNESA-N 404.554 4.526 30 40 HJEB COc1ccc(-c2c(-c3ccccc3)s/c(=N/N=C3CCCCC3)n2N)cc1OC 33914703 MHGQURPXGJDKPJ-WNAAXNPUSA-N 422.554 4.835 30 40 HJEB CCC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2C)C1=O 51366913 XLXBEMZMGRFILZ-JIIKEMMSSA-N 410.499 4.537 30 40 HJEB CC(C)c1ccc([C@H](CNc2oc(-c3ccccc3)nc2C#N)N2CCOCC2)cc1 96346208 LADJTDCEDHVKOQ-QHCPKHFHSA-N 416.525 4.822 30 40 HJEB Cc1ccc(Cn2cc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)c3ccccc32)cc1 101026980 GEYKRQBKMMVXTK-VNLYIZSCSA-N 423.516 4.529 30 40 HJEB COc1cc(/C=N/O)cc(Br)c1OCc1ccc(Br)cc1 226306689 XKFAUMDDCFAZPF-QGMBQPNBSA-N 415.081 4.607 30 40 HJEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Br)c(N2CCCC2)o1 408853202 ZRFSFMRYAKHLKM-PTNGSMBKSA-N 418.316 4.534 30 40 HJEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o1 409048903 XRRFNXKWFRAIJM-FINSYCMTSA-N 413.249 4.877 30 40 HJEB C#CCOc1c(I)cc(CNc2ccc(C)c(C)c2)cc1OC 409118442 ZYFYBEVVWNMAEF-UHFFFAOYSA-N 421.278 4.541 30 40 HJEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 2380483 ZXJOCUGUYHAMTR-SRZZPIQSSA-N 409.294 4.874 30 40 HJEB COc1ccc(-c2nnc(S)n2/N=C\c2cccc(OCc3ccccc3)c2)cc1 4679785 UEDPSYCTALSBAC-IWIPYMOSSA-N 416.506 4.704 30 40 HJEB CCc1ccc(NC(=S)NCCCNc2nc3c(C)cccc3cc2C#N)cc1 35311130 JCAFXWHVDGVJNC-UHFFFAOYSA-N 403.555 4.766 30 40 HJEB Cc1cc(C)c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c(C)c1 59514434 NQWKQCUCDPOJLU-PCLIKHOPSA-N 415.545 4.977 30 40 HJEB COc1ccc(-c2cc(NC=C3C(=O)CC(C)(C)CC3=O)n(-c3ccccc3)n2)cc1 408920060 GSUTWQNQXNJAJS-UHFFFAOYSA-N 415.493 4.802 30 40 HJEB N#Cc1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1 409021411 GDIFBAIUVDVSRA-ODLFYWEKSA-N 403.825 4.565 30 40 HJEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1ccc(C)cc1 409222747 FADKYPIVJSBFQP-ZVHZXABRSA-N 419.437 4.680 30 40 HJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@H]2c2cccc(Cl)c2)cc1 2705487 ZREJKKPHVJFEIH-FQEVSTJZSA-N 409.869 4.669 30 40 HJEB Cc1cccc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)S2)c1 5705373 AYCJUCLNSTWANL-XDHOZWIPSA-N 404.447 4.845 30 40 HJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1C1CCCCC1 6582569 ZXBQXFACEBVZAE-UHFFFAOYSA-N 420.966 4.905 30 40 HJEB COc1cc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc(Br)c1O 12582306 WQBNZIRYZHMTQX-IGCPIRJNSA-N 424.604 4.677 30 40 HJEB C=C(C)[C@@H](O)Cc1cc(-c2coc3cc(O)c(CC=C(C)C)c(O)c3c2=O)ccc1O 14780937 VTPPCNLZUDSZGM-FQEVSTJZSA-N 422.477 4.565 30 40 HJEB biogenic C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCc1ccc(Cl)cc1 33662291 GWCQADZUDONDGX-UHFFFAOYSA-N 412.946 4.648 30 40 HJEB O=C(NCc1ccc(/C=N/c2ccc(Cl)cc2)o1)C(=O)Nc1cccc(Cl)c1 408778868 YVYNQEZJNDZELQ-FOKLQQMPSA-N 416.264 4.592 30 40 HJEB CCOCCN1C(=O)/C(=C/c2cn(C)c3ccccc23)S/C1=N/c1ccccc1 408930171 SVILQKMQULYKFR-BRBBDLJVSA-N 405.523 4.819 30 40 HJEB COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2cc([N+](=O)[O-])ccc2F)ccc1O 408985638 OESNATQGWHORLF-WYMPLXKRSA-N 420.400 4.822 30 40 HJEB CCN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)SC1=Nc1ccc(F)cc1 409023978 OQEMPCRDHCUUKD-OMSSWJLUSA-N 407.470 4.946 30 40 HJEB Cc1ccccc1NC(=O)c1sc(NC(=O)COc2ccccc2)c(C#N)c1C 838422 MDJIHKQIBYSRJG-UHFFFAOYSA-N 405.479 4.506 30 40 HJEB COc1cccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(OC)c4O)ccc3o2)c1 4142475 VZUYUZLVFLCDAT-FSJBWODESA-N 419.393 4.876 30 40 HJEB Cc1ccccc1S(=O)(=O)/N=C(/Nc1nc2ccccc2s1)c1ccccc1 6131935 CZRWVUIZMNTPMI-UHFFFAOYSA-N 407.520 4.852 30 40 HJEB Cc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc4c(c2)OCO4)C3=O)cc1 9135292 TVLQBWJVFZAYCY-JJFYIABZSA-N 400.386 4.559 30 40 HJEB N#Cc1ccc(OCC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)c(Cl)c1 12784787 JZCSXQDURZVYPJ-UHFFFAOYSA-N 401.249 4.820 30 40 HJEB O=c1c2c3c(sc2nc(N/N=C\c2ccccc2)n1-c1ccccc1)CCCC3 32620473 SWTLRNFMPCBVLG-IWIPYMOSSA-N 400.507 4.772 30 40 HJEB CCN(CC)c1ccc(C(=O)Nc2ccc(Oc3ncccc3C#N)cc2C)cn1 58109378 AAQUXSKCFXBLOD-UHFFFAOYSA-N 401.470 4.548 30 40 HJEB C=CCCO[C@@H](C)C(=O)Nc1cc(C)nn1-c1cc(C(F)(F)F)ccc1Cl 60350633 TYVZKOFRAOWVIH-LBPRGKRZSA-N 401.816 4.773 30 40 HJEB CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] 102801605 KLDSMTVWVMGSQO-YDJIHCHBSA-N 408.454 4.597 30 40 HJEB Cc1ccc(NC(=O)COc2ccccc2C=C2C(=O)c3ccccc3C2=O)cc1C 408576542 WHSWMJBSWXYFDL-UHFFFAOYSA-N 411.457 4.784 30 40 HJEB CCN(CC)c1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1Br 408591787 KMWIIFKKHYNICH-UDWIEESQSA-N 406.280 4.754 30 40 HJEB Cc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(Cl)cc3)S2)c(C)c1 849293 OULPOOGRNKWKPS-SLNYWTKHSA-N 401.919 4.547 30 40 HJEB CC(C)(O)C#Cc1ccc([C@@H]2SCCN2C(=S)Nc2ccc(Cl)cc2)s1 1441380 WHBBIXLFZPZMLH-KRWDZBQOSA-N 423.028 4.968 30 40 HJEB N#Cc1nc(COc2ccc(Br)cc2)oc1NCc1ccc(F)cc1 2205871 SVMKWQMQQVPBDA-UHFFFAOYSA-N 402.223 4.639 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cccc(Cl)c1 2448464 XSGSGFYFBGSASX-UHFFFAOYSA-N 402.882 4.654 30 40 HJEB C=CCn1c(SCc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 6455711 SMIRDPBSQGDLNR-OAHLLOKOSA-N 412.946 4.901 30 40 HJEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCC[C@H]2c2cccs2)n1 10399441 ITFCOTOSXXCZML-AWEZNQCLSA-N 411.474 4.798 30 40 HJEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](C(C#N)C#N)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 118920559 QKUGQBYOVUWJNH-ICMGNYAISA-N 422.569 4.976 30 40 HJEB COC(=O)c1cccc(-n2c(C)cc(/C=N/Nc3nc4ccccc4s3)c2C)c1 408586961 DGZQIFURANXYBM-YDZHTSKRSA-N 404.495 4.936 30 40 HJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C1=O 409128367 IWZOXQUTTTYPLH-LICLKQGHSA-N 421.255 4.790 30 40 HJEB C#CCOc1ccccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409280753 BZEYQOJTQRTQFK-UHFFFAOYSA-N 419.440 4.704 30 40 HJEB CCOC(=O)c1c(F)c(F)c(Oc2c(F)c(F)c(F)c(F)c2F)c(F)c1F 1673817 PDJMXCGXMJPPQN-UHFFFAOYSA-N 404.184 4.908 30 40 HJEB C=CCOc1ccc(/C=C/[C@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1OC 4000137 FNGMFYFFMXXCII-PUHSMXRQSA-N 418.537 4.596 30 40 HJEB biogenic C=CCn1c(SCc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 6204576 ZKPVJOMHQSWGKQ-SFHVURJKSA-N 406.555 4.864 30 40 HJEB C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cccc(C)c1 8365535 IDMMNIDAXKHBTH-HNNXBMFYSA-N 413.572 4.632 30 40 HJEB COC(=O)c1sc(NC(=O)COc2ccc(C3CCCCC3)cc2)c(C#N)c1C 17089230 UBQQTTSOHFKOIB-UHFFFAOYSA-N 412.511 4.780 30 40 HJEB CCn1cc(/C=C2/Oc3c(ccc(O)c3CN3CCCC3)C2=O)c2cc(OC)ccc21 20624820 AQFIOECKMYMLRL-FSJBWODESA-N 418.493 4.587 30 40 HJEB COc1ccccc1CN/N=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 20763521 KWQAJIXQBQJRFP-CVKSISIWSA-N 414.465 4.730 30 40 HJEB N#CCCSc1ccccc1NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 95953602 XTQUIZIVWNNWRO-KRWDZBQOSA-N 408.527 4.575 30 40 HJEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 408728177 ITGHFQHBBVGWQQ-OSIZKMOUSA-N 415.276 4.785 30 40 HJEB CCOc1cc(/C=C2/SC(=Nc3cc(Cl)ccc3Cl)NC2=O)ccc1O 408749492 PMYCBRDGEXGYRK-LZYBPNLTSA-N 409.294 4.989 30 40 HJEB C=CCc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc(OC)c1OC 409329050 CDEWCQCEFKIOEJ-QGOAFFKASA-N 403.569 4.966 30 40 HJEB CC(C)(C)OC(=O)N1CC=C(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1 2362803133 HVFJPCIEZKMLOH-UHFFFAOYSA-N 409.461 4.696 30 40 HJEB CCN(CC)C(=O)c1sc(NC(=O)c2c(-c3ccccc3)noc2C)c(C#N)c1C 998326 BQMXHRUTUWFVMZ-UHFFFAOYSA-N 422.510 4.626 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nc2sc(C)c(C)c2c1=O 2403405 FJWQQWUOXUKVGV-UHFFFAOYSA-N 413.568 4.554 30 40 HJEB N#Cc1c(NC(=O)c2cc3nc(C(F)F)cc(C(F)F)n3n2)sc2c1CCCC2 2790874 MNYMLAZEETVFSA-UHFFFAOYSA-N 423.395 4.669 30 40 HJEB CC(=O)/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1C(F)(F)F 6055474 QQNIQOBSHYLNRT-XYOKQWHBSA-N 412.751 4.878 30 40 HJEB C=CCN1C(=O)[C@@H](CC(=O)c2ccc(Cl)cc2)S/C1=N/c1ccc(F)cc1 8655100 SJTQALOILLNJLY-HLNJFSBGSA-N 402.878 4.870 30 40 HJEB CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccco3)sc2c1 8856373 JYZAVSQQNJXQIY-SFHVURJKSA-N 420.446 4.828 30 40 HJEB Cc1ccsc1CN(C)Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N 25665371 FJTCTZQQYWQOEY-UHFFFAOYSA-N 420.563 4.651 30 40 HJEB C=CCc1ccc(OCCn2c([C@H]3CCCN3C(C)=O)nc3ccccc32)c(OC)c1 33317694 VTDAGEXMAKMZPF-JOCHJYFZSA-N 419.525 4.536 30 40 HJEB O=C1/C(=N/c2ccc(Cl)cc2)c2ccccc2N1CN1CCc2ccccc2C1 100397425 FOOKBEWCDODWMA-WNAAXNPUSA-N 401.897 4.823 30 40 HJEB Cc1cccc(NC(=O)C[C@H]2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)c1C 100628244 RYWZMSHNXXYYPV-LWYOUWALSA-N 424.551 4.503 30 40 HJEB COc1cccc(/C=C2\S/C(=N/c3ccc(F)cc3)N(C)C2=O)c1OC(C)C 101646229 BSOZFLRHDLQPPY-LMCHCYRTSA-N 400.475 4.855 30 40 HJEB COC(=O)c1ccc(/N=C/c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)cc1 408542757 NSZHGTQINMIVFE-WYMPLXKRSA-N 402.406 4.518 30 40 HJEB COC(=O)c1ccc(C)c(-c2ccc(/C=N/c3ccc(N4CCOCC4)cc3)o2)c1 408932186 URVXPNISGSTHFY-PCLIKHOPSA-N 404.466 4.629 30 40 HJEB COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2ccc(OC)c(OC)c2)ccc1O 408990448 VZCPXWKYMWLEEN-AFUMVMLFSA-N 417.465 4.792 30 40 HJEB Cc1ccc(C(=O)N[C@@H](CC(=O)N[C@@H](C)c2ccc(C#N)cc2)c2ccccc2)cc1 609228211 JOZGKCZQKJNSMT-CYFREDJKSA-N 411.505 4.605 30 40 HJEB CC(C)=CC[C@@]12CC=C(C)COc3cccc4c3[C@H](NC4=O)C(=C(O)C=C1C)C2=O 1772591357 ACOXNSQKLAZJFG-WIOPSUGQSA-N 405.494 4.884 30 40 HJEB C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1C1CC1 3304239 OQMVYUZCWQVKNW-UHFFFAOYSA-N 416.856 4.745 30 40 HJEB CN(CCCNC(=O)c1ccccc1Sc1ccccc1C#N)c1ccccc1 7980406 VWWKJZAUMZCMCE-UHFFFAOYSA-N 401.535 4.966 30 40 HJEB N#Cc1ccc(OCCSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1 9378025 GVVZVIUMFRRPFM-UHFFFAOYSA-N 417.465 4.568 30 40 HJEB Cc1cccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)c1 9575525 BVIRIGQNCVKTRB-MTJSOVHGSA-N 410.422 4.518 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(Cl)cc1 19972777 QSMKUCGHENPPSQ-XOBRGWDASA-N 413.926 4.936 30 40 HJEB CCOc1ccccc1NC(=O)CSc1nc(-c2ccc(OC)cc2)ccc1C#N 33011214 YMLLWMHSVRULQD-UHFFFAOYSA-N 419.506 4.758 30 40 HJEB CCCCCCCC1=NN2C(=N)/C(=C/c3ccc(O)c(OCC)c3)C(=O)N=C2S1 33354098 HXMCXCVYYKRXOO-FDXKLOFQSA-N 414.531 4.771 30 40 HJEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(C(=O)O)c(Cl)c1 59678790 YZKUZFKTODMQDP-SSDVNMTOSA-N 412.833 4.800 30 40 HJEB CCc1ccc(/N=C2/S[C@H](CC(=O)Nc3cccc(Cl)c3C)C(=O)N2C)cc1 101650730 RCRRMXWYDLAIHV-QCLNCQLRSA-N 415.946 4.801 30 40 HJEB COc1ccccc1/N=N\C(=N\Nc1ccccc1OC)C(=O)Nc1ccccc1 104191506 BOTYLIAGVOSWOZ-LFBNEXSTSA-N 403.442 4.852 30 40 HJEB C#CCOc1ccc(/C=C2\SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1OC 409331502 NLJJGYIBXIFXGR-MOSHPQCFSA-N 409.532 4.730 30 40 HJEB CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccccc1Cl)[C@H]1C(=O)CC(C)(C)C[C@@]1(O)O2 5734447 UKZIJXQQAJBULQ-DNVFCKCGSA-N 402.918 4.791 30 40 HJEB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)/C=C/C=C/c3ccccc3)c3ccccc32)cc1 17086660 BZMBRHILMNRGPH-TXGRXVEJSA-N 423.512 4.958 30 40 HJEB COc1cccc(C(=O)/C(=C/c2cnn(-c3ccc(Cl)cc3)c2)c2ncc[nH]2)c1 97165074 SXWSCHIREIRHTR-JAIQZWGSSA-N 404.857 4.681 30 40 HJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc(C(C)(C)C)cc1 102928471 ZVZCTYHIONHCHD-WOOAAIBNSA-N 413.539 4.504 30 40 HJEB Cc1ccc(N2C(=O)[C@H](/C=N\c3ccc(C4CCCCC4)cc3)C(=O)NC2=S)cc1 408766398 PYLORQTWGFIQJI-QEMKNDADSA-N 419.550 4.809 30 40 HJEB C#CCOc1ccc(C[C@@H]2S/C(=N/c3ccc(OCC)cc3)N(CCC)C2=O)cc1 409149323 BMEASIXQLLIMAQ-ZELUPATCSA-N 422.550 4.682 30 40 HJEB C[C@@H](C(=O)Nc1c(F)c(F)c(F)c(F)c1F)n1nc(C(F)(F)F)cc1C1CC1 2781938 CQHDREPZMVUGTQ-YFKPBYRVSA-N 413.268 4.675 30 40 HJEB Cc1ccc(OCCOc2c(Cl)cc(/C=N/n3cnnc3)cc2Cl)cc1C 4591320 IXLZXCWTJRRTQV-YSURURNPSA-N 405.285 4.542 30 40 HJEB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(N(C)C)cc3)cc2)cc1 8048303 IWZFENLTAXHUDN-CAOOACKPSA-N 420.534 4.758 30 40 HJEB Cc1cccc(Nc2nc3nonc3nc2N/N=C/c2ccc(Cl)cc2Cl)c1 8427444 SJLNAFDMGAQHDM-ZVBGSRNCSA-N 414.256 4.818 30 40 HJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc2ccccc12 9356773 HWSHLKPSIZYHMK-OAQYLSRUSA-N 421.880 4.718 30 40 HJEB COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 19315090 OVYYPQPVRJTKII-JOCHJYFZSA-N 409.526 4.785 30 40 HJEB C=C(C)CN1CCN(c2cc(-c3ccccc3)c(C#N)c3nc4ccccc4n23)CC1 54290397 ZGPFWTFIJVHQCQ-UHFFFAOYSA-N 407.521 4.724 30 40 HJEB Cc1nc(SCC(=O)Nc2ccc(Br)cc2)c(C#N)c2c1CCCC2 947953 FQHXHFJQNZJCFV-UHFFFAOYSA-N 416.344 4.634 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cc2ccccc2o1 4777257 GAFHLVZBBMREJX-UHFFFAOYSA-N 408.458 4.747 30 40 HJEB CN(C)c1ccc(/C=N/c2ccccc2NC(=O)[C@@H]2CC[C@@](C)(C(=O)O)C2(C)C)cc1 6515117 JUZYWGKZTHKIAO-IOFODNDISA-N 421.541 4.969 30 40 HJEB COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1Cl 17092053 DNQDPBUSTWXCBM-SNVBAGLBSA-N 419.959 4.533 30 40 HJEB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C#N)(c5ccccc54)[C@@H]3C2=O)cc1Cl 18173707 GJWOWPOUOGIDTG-ZQFKLAOWSA-N 424.887 4.723 30 40 HJEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(C)n(-c4ccccc4)c3C)C2=O)s1 33622982 OOHUJHXLEURVRN-WDGURZEJSA-N 408.552 4.926 30 40 HJEB Cc1ccc(O[C@@H]2C(=O)N(CCc3csc(C)n3)[C@@H]2c2ccc(C#N)cc2)c(C)c1 40157717 DOYUITCCRILMNG-PKTZIBPZSA-N 417.534 4.514 30 40 HJEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cc3)c2C)cc1 59427381 PTZLGISZCQIION-OEAKJJBVSA-N 406.442 4.625 30 40 HJEB C=CCc1cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc(OCC)c1O 408856791 DSMNDPLWMIGSMF-MOSHPQCFSA-N 424.522 4.728 30 40 HJEB C=CCc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(OC)c1OCc1ccccc1 409072087 AXVZDJCRUPOSBL-MFKUBSTISA-N 418.453 4.752 30 40 HJEB Cc1ccc2nc(SCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)c(C#N)cc2c1 832539 MEBASWKAQRUSIX-UHFFFAOYSA-N 403.423 4.665 30 40 HJEB CCC[C@H]1SC2=NC(C)=C(C(C)=O)[C@H](c3c(OC)ccc4ccccc34)N2C1=O 1436887 UEYJWYRYBYSBQX-WIYYLYMNSA-N 408.523 4.866 30 40 HJEB CCCc1oc(C#N)cc1CSc1nnc(-c2cc(C)[nH]n2)n1-c1ccccc1 4624034 AVRIJVIUCBFVKG-UHFFFAOYSA-N 404.499 4.675 30 40 HJEB CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)c(OC)c1 5012650 GJZDCULTIAFIPG-OAQYLSRUSA-N 409.482 4.559 30 40 HJEB O=C(COc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O)OCc1ccccc1 9531634 HVGYQRDTGQGXIM-UUYOSTAYSA-N 404.393 4.564 30 40 HJEB Cc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)c1 13653731 ICBZGOJPUUNNSA-YVNNLAQVSA-N 400.386 4.559 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)cc1 16973192 NJJZRQMOFVRMCP-HXUWFJFHSA-N 404.853 4.826 30 40 HJEB COc1ccccc1CN/N=C/c1cc(C)n(-c2ccccc2Br)c1C 20762497 BGAUJEBMVTVTQW-ZVHZXABRSA-N 412.331 4.989 30 40 HJEB Cc1ccccc1NC(=O)CSc1nc2c(c(C(F)(F)F)c1C#N)CCCC2 663909 ZKFJJWWCWRTRKP-UHFFFAOYSA-N 405.445 4.890 30 40 HJEB CC(=O)/N=C1\NC(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)S1 991464 OKPVLYUWIQMYAF-IUXPMGMMSA-N 421.305 4.679 30 40 HJEB CCCCn1nc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c2ccccc2c1=O 3412212 CCHZZWRZMBTNEH-CQSZACIVSA-N 420.538 4.507 30 40 HJEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC 5524780 RILWMSALNAVNLI-QHCPKHFHSA-N 415.493 4.762 30 40 HJEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)c2C#N)C1 5881388 CBQWZNPOKWPPET-LHXVZLOVSA-N 415.971 4.924 30 40 HJEB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2sc3c(c2C#N)CCC3)cc1 8325441 ILOFMNDAEQPKSI-HXUWFJFHSA-N 409.555 4.673 30 40 HJEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 9435224 OJJYUAYGQOECKF-FQEVSTJZSA-N 423.852 4.720 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccccc2Cl)cc1 9763867 ZCWXPIKEJCRJOU-QGZVFWFLSA-N 410.882 4.888 30 40 HJEB N#CC1(C#N)[C@H](c2cccnc2)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21 16524670 KTXZSMKBHZIRLJ-SMIHKQSGSA-N 420.447 4.505 30 40 HJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)c(OC)c1 18098061 RQAWIVCSDSMCPR-OAQYLSRUSA-N 415.489 4.641 30 40 HJEB C=CCSc1nc2ccccc2n1C(=O)COc1ccc(Br)cc1 27025694 HMGCTRHYWPCNTP-UHFFFAOYSA-N 403.301 4.796 30 40 HJEB O=C1CCCC2=C1[C@H](c1ccc(OCc3c(F)cccc3Cl)cc1)n1ncnc1N2 27563767 RRVOYZDDEVIURW-NRFANRHFSA-N 424.863 4.672 30 40 HJEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccc(C)cc2)cc1 44859218 ASNKSCTWNXXVFJ-QHCPKHFHSA-N 412.493 4.774 30 40 HJEB CCCCCCCCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)OCC)cc1 97981678 RRVKEOUMYQOAQZ-HXUWFJFHSA-N 404.576 4.782 30 40 HJEB CC(C)NC(=O)COc1ccc(/C=N\c2ccc(OCc3ccccc3)cc2)cc1 408800838 PTFOIIMIPHXSSQ-QQXSKIMKSA-N 402.494 4.920 30 40 HJEB COC(=O)c1ccccc1-c1ccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)o1 408965766 LVDNPFUBDRAEPD-XDHOZWIPSA-N 422.437 4.764 30 40 HJEB N#CCOc1ccc(Br)cc1/C=C1\C(=O)Nc2cc(C(F)(F)F)ccc21 409084249 CEWYJQFKGKEHEB-ZSOIEALJSA-N 423.188 4.863 30 40 HJEB Cc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)cc1C 3669330 PFGBQLCBJOODAS-SGEDCAFJSA-N 424.548 4.551 30 40 HJEB C[C@@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2cccc3ccccc23)C1=O 4561757 RSZBBIOUPMVJIF-OUJCKNJFSA-N 416.550 4.760 30 40 HJEB CCOC(=O)C1=C(Nc2cccc(C)c2)S/C(=C\c2ccc(N(C)C)cc2)C1=O 4688364 ZZWWUHLJLUCXPZ-RGEXLXHISA-N 408.523 4.605 30 40 HJEB CCOc1cc(C#N)ccc1OCC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 12815740 SDTVYPKQXDOFCP-OAQYLSRUSA-N 414.461 4.503 30 40 HJEB CCCC/N=C1/S[C@H](C(=O)Nc2ccc(OCCC)cc2)CC(=O)N1CCCC 101519471 JLHYSNDKOAFJSO-CWJYSFMFSA-N 419.591 4.704 30 40 HJEB O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc(Cl)cc1 102802192 LTXLKWOFIYGOHO-WOOAAIBNSA-N 408.816 4.500 30 40 HJEB C=CCOc1ccccc1/C=C1/S/C(=N\c2ccc(N(CC)CC)cc2)NC1=O 110701722 XMGGUNQZBHPVFQ-LTGZKZEYSA-N 407.539 4.989 30 40 HJEB O=[N+]([O-])c1ccc(N/N=C\c2ccccc2OCc2ccccc2F)c([N+](=O)[O-])c1 408936292 FNQDFLVNSCDDJG-UUYOSTAYSA-N 410.361 4.667 30 40 HJEB Cc1ccc(COc2ccc([C@H]3C4=C(CC(C)(C)CC4=O)Nc4ncnn43)cc2)cc1 956300 TWYRXMISDOKGKQ-QHCPKHFHSA-N 414.509 4.824 30 40 HJEB CCCN(CCC)CC(=O)[C@H](C#N)c1nc(-c2ccc(Br)cc2)cs1 3171461 WHHAGMXMYXCKGS-INIZCTEOSA-N 420.376 4.871 30 40 HJEB Cc1ccc(C)c(NC(=S)N/N=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)c1 3328503 USXQONZCWPSWSS-FOKLQQMPSA-N 415.925 4.911 30 40 HJEB Cc1ccc2nc(SCC(=O)Nc3ccc(Br)cc3)c(C#N)cc2c1 4125304 DNAVHNLGXKIAEX-UHFFFAOYSA-N 412.312 4.908 30 40 HJEB N#Cc1ccccc1NC(=O)CSc1nc(Nc2ccccc2)c2ccccc2n1 6586950 FIFFLWNFCMEIPF-UHFFFAOYSA-N 411.490 4.976 30 40 HJEB C=CCn1c(=O)c2ccccc2n2c(SCc3ccc(Cl)c(Cl)c3)nnc12 9631803 YAZGCGOUNYUNLT-UHFFFAOYSA-N 417.321 4.829 30 40 HJEB O=S(=O)(Nc1cccc(C#Cc2cccs2)c1)c1ccccc1C(F)(F)F 12560626 QGDSJXYYPCJGNG-UHFFFAOYSA-N 407.438 4.968 30 40 HJEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)cc1 18177259 RPIWRCPCUMCMOU-SSGOSMAHSA-N 422.893 4.979 30 40 HJEB C=CCOc1c(OC)cc(Cl)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 19973771 WIPDTUCMXPMWNV-UHFFFAOYSA-N 413.901 4.614 30 40 HJEB C[C@@H](Sc1nncn1-c1ccccc1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C 22132608 HQZISAGUYDLIFM-ZFMLPXDISA-N 404.539 4.629 30 40 HJEB CCCOc1c(Br)cc(/C=C/C(=O)c2ccc(O)c(OC)c2)cc1OC 24925785 FORJLLGXWVIAEF-FNORWQNLSA-N 421.287 4.857 30 40 HJEB N#CCc1ccc(NC(=O)[C@@H]2CCCN(Cc3c(Cl)cccc3Cl)C2)cc1 38849855 QDIYHQIWHWFVLZ-MRXNPFEDSA-N 402.325 4.910 30 40 HJEB CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)/C1=N\Nc1ccccc1Cl 6438741 USCSTHWCEXSWCZ-MOHJPFBDSA-N 409.902 4.963 30 40 HJEB O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 8396244 JEOITWUFAGFDNZ-UHFFFAOYSA-N 418.599 4.655 30 40 HJEB C=CCN(C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1)c1ccccc1 48332885 NYSWEYAGYKEKEU-UHFFFAOYSA-N 406.555 4.744 30 40 HJEB COc1cc(/C=C2\S/C(=N/c3cc(Cl)ccc3C)NC2=O)cc(Cl)c1O 59224326 BUODHSQXSQAHSJ-CHHVJCJISA-N 409.294 4.908 30 40 HJEB O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@H]1C/C(=C/c1ccc([N+](=O)[O-])cc1)C2=O 100050139 ANFAMAIDLPGAQY-KREGFNQNSA-N 418.405 4.538 30 40 HJEB CCO/C(=N/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1)c1ccccc1 102947369 DEKNBEDJLWYJPA-YXCVZRPCSA-N 406.507 4.614 30 40 HJEB COC(=O)c1ccc(-c2ccc(/C=N/c3ccc(N4CCOCC4)cc3)o2)c(C)c1 408931358 KNMUNUROMGJJAN-PCLIKHOPSA-N 404.466 4.629 30 40 HJEB COc1cc(Cl)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409408790 ZJPSNAPGODXTPC-UHFFFAOYSA-N 419.868 4.616 30 40 HJEB CCc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)cc1 876710 GGDVDDNQBZGVRS-XMMPIXPASA-N 416.521 4.864 30 40 HJEB C=CCNC(=O)c1cnn(-c2nc(-c3ccc(Cl)cc3)cs2)c1C(F)(F)F 3050321 RHGZWGITACZYPF-UHFFFAOYSA-N 412.824 4.584 30 40 HJEB COc1ccc(N/C(=N/S(=O)(=O)c2ccc(Cl)s2)c2ccccc2)cc1 4867377 GKMBSQMWTVFODQ-UHFFFAOYSA-N 406.916 4.658 30 40 HJEB Cc1cc(C)nc(N/C(=N\C(=S)Nc2cccc(Cl)c2C)NC2CCCC2)n1 5274183 CKSVRKSAZJPIOP-UHFFFAOYSA-N 416.982 4.752 30 40 HJEB Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1 5457278 JIVPUDXYLNCSSC-INIZCTEOSA-N 410.539 4.875 30 40 HJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)c1ccc(Cl)cc1 5499669 LOVBVRMSRRQBGB-UHFFFAOYSA-N 413.930 4.980 30 40 HJEB CCOC(=O)/C(=N/Nc1cccc(C(F)(F)F)c1)N1C[C@]2(C)C[C@H]1CC(C)(C)C2 5592030 MGVMLFDIOQVANU-VOYGJFTMSA-N 411.468 4.895 30 40 HJEB Cc1ccc(-n2c(C)cc(/C=N/n3c(S)nnc3-c3ccccc3F)c2C)cc1 6832057 QRWFZNIAKFEERL-ZMOGYAJESA-N 405.502 4.971 30 40 HJEB CCOc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(F)cc1 16689093 QKJNIVLXYKZZTH-DHRITJCHSA-N 405.429 4.724 30 40 HJEB COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1OCc1cccc(Cl)c1 408893561 GWJXPMUZMZZSLO-FOKLQQMPSA-N 412.833 4.677 30 40 HJEB CCOc1cc(Br)c(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OC 409092411 XSWSZOXSHDHEIM-GZIVZEMBSA-N 418.213 4.716 30 40 HJEB COc1cccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)NC3CC3)n2)c1 1057963 UIBSAEAXWBBEOM-UHFFFAOYSA-N 415.518 4.667 30 40 HJEB Oc1cc(Br)c(Br)cc1/C=N/c1ccc2nccnc2c1 3153198 ZICCJSKOYDPLAP-DNTJNYDQSA-N 407.065 4.611 30 40 HJEB S=C(NCc1ccccc1)N/N=C/c1sc(Nc2ccccc2)nc1Cl 3315055 ICYYLLIGHJOBQL-CIAFOILYSA-N 401.948 4.538 30 40 HJEB N#Cc1c(NC(=O)COC(=O)c2cc(Cl)ccc2Cl)sc2c1CCCCC2 3320799 WDAKBSONSVUXGA-UHFFFAOYSA-N 423.321 4.991 30 40 HJEB CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 8415433 ICDQVGJOUYGNEB-NRFANRHFSA-N 423.463 4.603 30 40 HJEB COc1ccc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)c1 12349587 WTGYZBFSRMJGTP-JOCHJYFZSA-N 407.466 4.633 30 40 HJEB COc1c2c(cc3c1[C@H](CC(=O)/C=C/C1=C(C)CCCC1(C)C)N(C)CC3)OCO2 20113557 LXWQRNTZFGLEAV-IBDYFIJFSA-N 411.542 4.995 30 40 HJEB biogenic C#CCn1cc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)c2ccccc21 408955120 WJGZISVIVYTBTD-KGENOOAVSA-N 401.491 4.565 30 40 HJEB COCCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)SC1=Nc1ccccc1 408960886 PICOBEIVEIITMR-FWSLEZFUSA-N 421.566 4.927 30 40 HJEB O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccccc2)/C(=N/c2ccccc2)S1 1101365 FAYIEUBOGUIBAG-UOODYVSWSA-N 419.481 4.991 30 40 HJEB C=C(C)COc1ccc2c(-c3cc4cccc(OCC)c4oc3=O)cc(=O)oc2c1 4340003 LTQGCEOUSUNGRN-UHFFFAOYSA-N 404.418 4.920 30 40 HJEB biogenic Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(Cl)c1 6844355 LLQSPYMHYXPFJR-NSHDSACASA-N 403.960 4.833 30 40 HJEB N#Cc1ccccc1COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 8169731 SYJLQMGZQSNXKL-UHFFFAOYSA-N 413.502 4.981 30 40 HJEB CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NC1CCCCC1 9483261 WUOISPRLTRMUCX-FQEVSTJZSA-N 409.574 4.789 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OCC(=O)c4ccc(OC)cc4)ccc3C2=O)cc1 12662942 ANELZUHUTITKFR-CFRMEGHHSA-N 416.429 4.582 30 40 HJEB biogenic CCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCc1c[nH]c2ccccc12 13125544 SISIMAHJVLFCSU-BUVRLJJBSA-N 417.469 4.582 30 40 HJEB O=C1/C(=C/c2ccccc2Cl)Oc2c1ccc1c2CN(Cc2ccccn2)CO1 13691429 AZPWYHMSRBSBIO-NHDPSOOVSA-N 404.853 4.703 30 40 HJEB CCOc1cc(/C=C/C(=O)c2cc3c(s2)SCC(=O)N3)cc(Cl)c1OC 95997447 JZFCIIQXANCSHZ-SNAWJCMRSA-N 409.916 4.749 30 40 HJEB C#CCN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3c(CC)cccc23)C1=O 409123054 DKTFRAOBFNBBML-STZFKDTASA-N 400.503 4.922 30 40 HJEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2ccccc2[nH]c1=O 716589 LHIAKCSGISANTD-UHFFFAOYSA-N 417.505 4.928 30 40 HJEB CCN1C(=O)/C(=N/c2sc3c(c2C#N)CCCC3)c2cc(Br)ccc21 6496961 SUBFLWHUEPHDOP-OQKWZONESA-N 414.328 4.748 30 40 HJEB C=CCn1c(=S)sc2c(=O)n(Cc3csc(-c4ccc(C)cc4)n3)cnc21 6589154 NKXPQDVRPFASHH-UHFFFAOYSA-N 412.565 4.655 30 40 HJEB CN(C)c1ccc([C+](c2ccc(N(C)C)cc2)c2ccc(N3CCOCC3)cc2)cc1 16186501 VXBFJJPMQGRPHJ-UHFFFAOYSA-N 414.573 4.674 30 40 HJEB CSc1nc(O)c(C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1C#N 24745795 CMRBRGLDNQMKTI-UHFFFAOYSA-N 422.535 4.635 30 40 HJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccccc2C)C2=C(C[C@H](C)CC2=O)N1 26456589 WNTQESCDHQYQQG-NPMXOYFQSA-N 401.510 4.551 30 40 HJEB C=CCc1ccc(OCCn2c([C@@H]3CCCN3C(C)=O)nc3ccccc32)c(OC)c1 33317691 VTDAGEXMAKMZPF-QFIPXVFZSA-N 419.525 4.536 30 40 HJEB Cc1ccc(C)c(NC(=O)C[C@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)c1 101649787 QAUVIGXHDVUHQA-LRWZUSMTSA-N 419.909 4.686 30 40 HJEB C=CCn1c(SCc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1ccccc1C 107996810 QFJJHDPYGCOWCJ-SFHVURJKSA-N 406.555 4.864 30 40 HJEB CCN1C(=O)/C(=C\c2c(C)n(C)c3ccccc23)S/C1=N\c1cccc(C(=O)O)c1 409068283 LCHJVHBWBWCOSC-PGBYLALNSA-N 419.506 4.809 30 40 HJEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2ccccc2)N(C)C1=O 409104980 HEUIOOBYZRPYRR-AWAAXKIWSA-N 423.538 4.538 30 40 HJEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc([N+](=O)[O-])cc1Cl 409282144 OELDYKBQCPQKBV-UHFFFAOYSA-N 410.861 4.888 30 40 HJEB C/C=C(\C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@@H]2[C@H]1C(=O)C1=C[C@@](O)(CC(C)C)NC1=O 1086455184 DNVVVGHIEYBFCF-HIQPZYFRSA-N 413.602 4.947 30 40 HJEB COC(=O)c1ccc(COc2ccccc2/C=N/Nc2nc3ccccc3o2)cc1 5751366 MMSPXKDZBVGYHW-ZVHZXABRSA-N 401.422 4.639 30 40 HJEB N#C[C@H](c1ccccc1)N1CCCN([C@@H](C#N)c2ccccc2)C1c1ccccc1O 19319103 URGZWCGWLFKZMA-MAOIWGCQSA-N 408.505 4.928 30 40 HJEB in-vitro O=C(O)c1ccc(/N=C2\S[C@@H](Cc3ccccc3)C(=O)N2[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 100903753 IQRZUYROAKIOPI-UUASCXNJSA-N 420.534 4.748 30 40 HJEB CCNC(=S)N/N=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 109043285 QERRZZIMESOLSA-QGMBQPNBSA-N 418.769 4.665 30 40 HJEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cccc(OC(=O)c2cccc(F)c2)c1 408886801 MGBSRCDHGNRCHX-MOSHPQCFSA-N 418.449 4.937 30 40 HJEB C=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2OCc2ccccc2)c1C 2630026 XCVPPWHVZTYZFI-UHFFFAOYSA-N 403.478 4.910 30 40 HJEB C/C(=N\Nc1cc(C)nc(NCc2ccccc2)n1)c1ccc(Br)cc1 4811828 HKRWPWVLPVBOCO-MFKUBSTISA-N 410.319 4.996 30 40 HJEB C[C@@](C#N)(NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C1CC1 12549814 IPGSJSDMZBOCAZ-QHCPKHFHSA-N 402.523 4.644 30 40 HJEB COc1ccc([C@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1 13682436 KZQAPDKJFHZTHW-KSFYIVLOSA-N 402.450 4.655 30 40 HJEB Cc1ccc(C)c(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)c1 13758168 FJCAFJAVUFLDNT-UHFFFAOYSA-O 415.344 4.951 30 40 HJEB Cc1cc(C)cc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)c1 38653226 XOILHFNPKQIHQM-UHFFFAOYSA-N 402.473 4.718 30 40 HJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccccc1 59426235 OQBFDCGANKFVSF-LPYMAVHISA-N 422.397 4.537 30 40 HJEB C=CCN(c1ccccc1)S(=O)(=O)c1c(Cl)cc(F)cc1Br 95453289 YWWXJRDCXYWVMW-UHFFFAOYSA-N 404.688 4.623 30 40 HJEB C[C@H]1CCc2cc(F)ccc2N1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 97944413 WDIJPLMINVGMQW-ZETCQYMHSA-N 411.239 4.962 30 40 HJEB C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CC[C@@H](C)CCOC(=O)CCC(=O)O 247932974 RJFVWGBZBUWHAM-AEDREYMTSA-N 408.579 4.970 30 40 HJEB biogenic,in-vitro CCOc1c(I)cc(/C=N/c2oc(C)c(C)c2C#N)cc1OC 408918658 NICWHMCGNFCJCN-AWQFTUOYSA-N 424.238 4.531 30 40 HJEB O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)n1nc(-c3ccccc3)nc1N2 723976 XPCWGLJGWYETHV-LJQANCHMSA-N 421.298 4.730 30 40 HJEB Cc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(C)n1-c1ccc(F)cc1 3195365 RLFWVZQACGNKCI-CVKSISIWSA-N 402.473 4.782 30 40 HJEB CN(CCC#N)C(=O)COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12 3391937 BCTIVZGSCXIWRT-UHFFFAOYSA-N 423.472 4.584 30 40 HJEB C=CCSc1nnc(CSc2nc(C)cc(C)n2)n1-c1cccc(Cl)c1 4126563 CAFFYEJTHKEEAF-UHFFFAOYSA-N 403.964 4.898 30 40 HJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccccc1OC(C)C 4189741 BFKQYVFCLFCYNH-XFEAKLGESA-N 420.509 4.705 30 40 HJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@H](C)CC2=O)N1 4944129 OSVSSNQVKQUWLM-YEJXKQKISA-N 407.901 4.588 30 40 HJEB N#Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccccc2)N3)cc1 5200782 BKANPXMTONCVQV-SJLPKXTDSA-N 411.387 4.667 30 40 HJEB C=CCn1c(SCC(=O)N(C)Cc2ccc(C)cc2C)nnc1-c1ccc(F)cc1 7833940 KTNXWCCFNPFPKU-UHFFFAOYSA-N 424.545 4.638 30 40 HJEB C=CCN1C(=O)/C(=C/c2ccc(OC)c(COc3ccc(Cl)cc3)c2)N=C1S 8783132 XHBPEMZLNOXIST-PDGQHHTCSA-N 414.914 4.583 30 40 HJEB CCOc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc([N+](=O)[O-])cc2)cc1 12524021 OQYXZTJOXDFTMD-ZNTNEXAZSA-N 401.422 4.601 30 40 HJEB Fc1ccc(NC(=S)N/N=C(/c2ccc(Br)cc2)C2CC2)c(F)c1 17088403 BXLBQHKOMOVFEI-CJLVFECKSA-N 410.287 4.828 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1Cl 19867195 ORXXVDIOZMNKTL-OPAMFIHVSA-N 407.897 4.875 30 40 HJEB O=C(O)COc1ccc(/C=N/c2ccc(Br)c(Cl)c2)cc1Cl 59301999 FIOBUAZFRLTXCV-FBCYGCLPSA-N 403.059 4.970 30 40 HJEB CCCN1C(=O)/C(=C/c2ccc(C(=O)OC)cc2)S/C1=N/c1ccc(OCC)cc1 96936307 LMLICCXUQDNJSL-BRNMAAFJSA-N 424.522 4.886 30 40 HJEB CC(C)OC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 169795758 SVBIPOWPVHBEQB-UHFFFAOYSA-N 418.174 4.990 30 40 HJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)ccc3OC)S2)cc1 408758316 ISYKNSKMAXXEEG-BOPFTXTBSA-N 417.328 4.912 30 40 HJEB Cc1ccc(-c2ccc(/C=N\c3sc4c(c3C#N)CCN(C)C4)o2)c([N+](=O)[O-])c1 409213110 SKXSYKBHOAKYPD-KSEXSDGBSA-N 406.467 4.835 30 40 HJEB CC(=O)n1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 1531384718 KZBNLWYJWZMATI-CVKSISIWSA-N 406.445 4.561 30 40 HJEB Cc1c(NC(=O)c2cccc(/N=C/c3cccs3)c2)c(=O)n(-c2ccccc2)n1C 3219067 QUHPWDGIMUVHFK-BUVRLJJBSA-N 416.506 4.549 30 40 HJEB CCOc1ccc(OCC)c(NC(=O)CSc2nc3ccc(C)cc3cc2C#N)c1 4848881 BZMQZSKCRYUNIE-UHFFFAOYSA-N 421.522 4.943 30 40 HJEB COc1cc(/C=N/n2c(C)n[nH]c2=S)ccc1OCc1c(F)cccc1Cl 5521103 DZGBMZWTFJLJJA-ZVBGSRNCSA-N 406.870 4.511 30 40 HJEB CCCCCCCCCCCCn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C 8425687 OHPOHSIZENIBLW-UHFFFAOYSA-N 408.612 4.845 30 40 HJEB CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCCC(=O)Nc2nccs2)n1 8843590 KJNIMMITJGSQGF-UHFFFAOYSA-N 414.478 4.847 30 40 HJEB O/C(=N\c1ccccc1SCc1ccccc1)c1cc(N2CCOCC2)ccn1 24601855 VUKDEYFDUSYZQG-UHFFFAOYSA-N 405.523 4.847 30 40 HJEB C=CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccccc2C)c2c(Cl)cccc21 32101046 ZFGSCFSZQSSXEG-HSZRJFAPSA-N 418.884 4.645 30 40 HJEB C=C(C)CN(CC)C(=O)c1cccc(NC(=O)c2cccc(Br)c2)c1 40141817 YOKRSDXGBDFEEU-UHFFFAOYSA-N 401.304 4.740 30 40 HJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=C/C=C/c1ccco1 409301160 ZZZMJUPOBOSQFV-GLKACGEWSA-N 400.276 4.597 30 40 HJEB C=CCOc1ccccc1/C=C1\S/C(=N\c2ccc(Br)cc2)NC1=O 8820742 FLBQIROAUCVFFC-ATVHPVEESA-N 415.312 4.906 30 40 HJEB C=CCOc1ccc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1 10328445 UOSZKSXGZDGCPJ-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB CCc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1C 17242406 XHQBEBRULLDIHL-KHUIZHDGSA-N 409.555 4.963 30 40 HJEB Cc1nnc(N2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)c(C#N)c1C 29527649 XGJIHLWTYXPBHP-UHFFFAOYSA-N 423.973 4.669 30 40 HJEB Cc1cc(C)c2cc(C#N)c(NCCNC(=S)Nc3cccc(C)c3C)nc2c1 35292336 VAPBSXQKXLGJNH-UHFFFAOYSA-N 403.555 4.739 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(F)cc2)cc1 102930022 LGZYLZSEIKUJNS-LFVOPCPISA-N 422.481 4.834 30 40 HJEB CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O 409070710 MXFCPILYWTUDAC-BKUYFWCQSA-N 422.506 4.982 30 40 HJEB Cc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1-c1cccc(Br)c1 409074178 YLWHFALCKCHQDD-SRZZPIQSSA-N 414.263 4.606 30 40 HJEB Cc1cc(C(=O)N(CCC#N)CC(C)(C)C)cc(C(=O)N(CCC#N)CC(C)(C)C)c1 510529858 RWBICGXYQJFIDM-UHFFFAOYSA-N 424.589 4.799 30 40 HJEB COc1cc(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)ccc1O 13014773 RSNALGDQBOEMBM-ZHACJKMWSA-N 411.461 4.604 30 40 HJEB O=C1Nc2c(Br)cc(Br)cc2/C1=N/c1ccccc1Cl 16449153 GXYJIEYLDUQXGS-UHFFFAOYSA-N 414.484 4.938 30 40 HJEB COCc1cc(C)nc(N/N=C/c2cc(C)n(-c3cccc(C)c3C)c2C)c1C#N 59640794 QANVBFXQPNLXKA-LGJNPRDNSA-N 401.514 4.878 30 40 HJEB N#Cc1c(-c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(Cl)cc2)[nH]c1=O 96179368 GTOYKVBYJWWQEB-UHFFFAOYSA-N 406.751 4.604 30 40 HJEB CCCCCCCC(=O)NCCCCCCNC(=O)c1cc2ccccc2oc1=O 100025055 XHBBZMCPMLTUSU-UHFFFAOYSA-N 414.546 4.560 30 40 HJEB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/c1nc2ccccc2s1 100628276 VKGULPVTLUMLDL-LWYOUWALSA-N 424.551 4.585 30 40 HJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)c([N+](=O)[O-])c1 408740462 GFAXNVKCKBLGHA-WSDLNYQXSA-N 410.361 4.667 30 40 HJEB COc1cc(/C=N\c2ccc(N(C)C)cc2)ccc1OCc1cccc(C(=O)O)c1 408852003 PFMJAJOSZGQMJE-MYYYXRDXSA-N 404.466 4.789 30 40 HJEB COC(=O)c1cccc(-n2c(C)cc(/C=N/Nc3ccc(C(F)(F)F)cn3)c2C)c1 409099041 PSFOLQJYXGFAAO-KBKYJPHKSA-N 416.403 4.741 30 40 HJEB Cc1cccc(Cn2c(C)c(C=Nn3c(O)nc4ccccc4c3=O)c3ccccc32)c1 409354188 ZSMRZPDDCXGBCI-UHFFFAOYSA-N 422.488 4.604 30 40 HJEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C/c1ccc2c(c1)OCCO2 1093825 DTVGNNWQHHDCJO-OQLLNIDSSA-N 407.278 4.656 30 40 HJEB CCc1ccccc1N1C(=O)C[C@H](c2ccc(OC)cc2OC)C2=C1CCCC2=O 4944955 OTCCVAZLAOFTCR-LJQANCHMSA-N 405.494 4.794 30 40 HJEB C=CCOc1c(Br)cc(CNC2C3CC4CC(C3)CC2C4)cc1OC 8470069 JBCKCPOGFUPAOC-UHFFFAOYSA-N 406.364 4.937 30 40 HJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)s1 8996351 NNUIYEGDOWBANC-LJQANCHMSA-N 419.506 4.753 30 40 HJEB N#Cc1cccnc1Oc1ccc(NC(=O)c2ccc(F)cc2Br)cc1 40106959 HXVNNQKLAWJALH-UHFFFAOYSA-N 412.218 4.899 30 40 HJEB Cc1cccc(C)c1NC(=O)C[C@@H]1S/C(=N/c2nc3ccccc3s2)N(C)C1=O 101649712 NAAJLQMUJNDRDR-ASLPFPAGSA-N 424.551 4.503 30 40 HJEB Cc1ccc2nc(-c3ccc(/N=C(\N)Nc4ncccc4[N+](=O)[O-])cc3)sc2c1 225243746 DIIKNOVEXOQMMC-UHFFFAOYSA-N 404.455 4.633 30 40 HJEB C=CCSc1nnc2c(n1)O[C@@H](c1cc(C)ccc1C)N(C(C)=O)c1ccccc1-2 2113715 IBBGCGUGDJCSLA-QFIPXVFZSA-N 418.522 4.878 30 40 HJEB CCCCOc1ccccc1/C=N/N=C1\NC(=O)[C@@H](Cc2ccc(CC)cc2)S1 5546143 IJTAVIBLHHVUNC-KCOUNZPASA-N 409.555 4.592 30 40 HJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1 9375227 BYUMOCUUBFAQMY-GOSISDBHSA-N 420.292 4.608 30 40 HJEB Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2F)C3=O)cc1 9420338 DUFHPLKKOUNBJX-MTJSOVHGSA-N 410.422 4.518 30 40 HJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccc(F)cc1 12408107 FCTTWMMEMGMJNG-UHFFFAOYSA-N 412.486 4.515 30 40 HJEB COc1ccccc1N(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)cc1 12975794 TUWRXOVYZHYBAB-UHFFFAOYSA-N 412.898 4.616 30 40 HJEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2ccc(C)cc2)ccc1O 18197030 RDHLYPQUBODNQM-HSZRJFAPSA-N 415.493 4.768 30 40 HJEB N#Cc1c(NC(=O)CN2CCCC[C@@H]2c2nc3ccccc3s2)sc2c1CCC2 58160581 RLCKKVCUAGKMIU-QGZVFWFLSA-N 422.579 4.884 30 40 HJEB CCCCCCCNC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12 97953100 PAIROXFIKGOZHR-UHFFFAOYSA-N 415.541 4.915 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccccc2F)cc1 102878268 JWBLHVUGCHVSGA-MRJHHRETSA-N 405.400 4.900 30 40 HJEB CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)C=CC(=O)[C@H]13 105366759 JEPJECUEGPLKEW-OJXWGCGBSA-N 410.554 4.836 30 40 HJEB COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2O)C2=C1CC(C)(C)CC2=O 408899366 UASVJYZWWYUPGW-UHFFFAOYSA-N 423.553 4.724 30 40 HJEB CCN(CC)c1ccc(/C=N\O)c(OCc2ccc(I)cc2)c1 409065894 VDCJYGFOMAKIPZ-NDENLUEZSA-N 424.282 4.525 30 40 HJEB Cc1ccccc1CN1C(=O)[C@H](C)S/C1=N/N=C/c1ccc(Br)cc1 4940559 FDVJVUIVSRXKPI-QAEBVTEASA-N 416.344 4.612 30 40 HJEB C[C@H]1CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=N[C@@H]2c1cc(F)cc(F)c1 9359002 DTFOMFTZVYEQSW-BIBXISHDSA-N 424.476 4.940 30 40 HJEB N#Cc1ccc(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)cc1 12648456 MAATUGZWJPEGEM-UHFFFAOYSA-N 412.518 4.881 30 40 HJEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(F)cc2)cc1 44858792 KHVREVXOKUYYJG-JOCHJYFZSA-N 416.456 4.605 30 40 HJEB Cc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2nccs2)cc1 102709926 CBWPRSAGSMRGQK-LFVOPCPISA-N 416.458 4.824 30 40 HJEB Cc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)cc1 408752558 JXCXAUBXCRCYNA-OVCLIPMQSA-N 418.272 4.557 30 40 HJEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N\Nc2ccc(C(F)(F)F)cc2)c1 408932523 CXLPHTOLGHLNKQ-GXHLCREISA-N 404.142 4.528 30 40 HJEB CCOc1cc(/C=N/c2ccc(OC)cc2)ccc1OCC(=O)Nc1ccccc1 409214746 YLHZXOJKLVNIKT-PCLIKHOPSA-N 404.466 4.862 30 40 HJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1O 409291234 WYCGQEFHROMFIW-UHFFFAOYSA-N 411.889 4.694 30 40 HJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)cc1 409319642 JNYWTOKCEHFNNL-CYBMUJFWSA-N 414.303 4.563 30 40 HJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)cc1 409322015 KGWOVOOOPRUOEY-UHFFFAOYSA-N 404.695 4.647 30 40 HJEB COC(=O)c1ccc(Cn2cc(/C=N/c3ccc(C(=O)O)cc3)c3ccccc32)o1 409393599 RDJUKEUAHILAIJ-WYMPLXKRSA-N 402.406 4.518 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C)c2)nnc1-c1ccccc1O 409410923 AOABDJLTMJKSFO-UHFFFAOYSA-N 414.918 4.529 30 40 HJEB C[C@@H]1CCc2c(sc(NC(=O)COc3ccc(Br)cc3)c2C#N)C1 1959788 ZRRJHLAQRDKRNU-LLVKDONJSA-N 405.317 4.525 30 40 HJEB C=CCOc1ccc(/C=C2\SC(=S)N(c3ccc(OC)cc3OC)C2=O)cc1 5372132 RSCURZNRIRBIJS-UNOMPAQXSA-N 413.520 4.674 30 40 HJEB O=C1/C(=C/c2cccc(Cl)c2)Oc2c1ccc1c2CN(Cc2ccncc2)CO1 9422808 WHLLJBLSWIYSGQ-NHDPSOOVSA-N 404.853 4.703 30 40 HJEB CN(C)[C@H](CNC(=O)/C=C/c1cn(CCC#N)c2ccccc12)c1ccccc1Cl 23080327 UPBSSVRCLPPHSP-MDRMPYQZSA-N 420.944 4.641 30 40 HJEB CSc1nc(O)c(C(=O)N2CCC[C@H]2c2ccc(Cl)c(Cl)c2)cc1C#N 83992814 KPYDHTZWLBFYJV-HNNXBMFYSA-N 408.310 4.665 30 40 HJEB O=C(COc1ccc(/C=N\c2cccc(C(F)(F)F)c2)cc1)NCc1ccco1 408819198 YNNMFLAGHVHCCA-ROTLSHHCSA-N 402.372 4.744 30 40 HJEB O=C1/C(=C\c2ccc(O)cc2O)S/C(=N\c2ccccc2)N1Cc1ccccc1 408915325 ZPWJRDLPMGWHDK-GRUKXCDCSA-N 402.475 4.902 30 40 HJEB CCN(CC)c1ccc(/C=N/c2sc3c(c2C(=O)OC)CC[C@H](C)C3)c(O)c1 2736718 JWPKYLUMORLXQF-WQEJZQBCSA-N 400.544 4.962 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNC4CCN(Cc5ccccc5)CC4)[C@H]3C[C@@H]12 4085580 GDJDLJZOZZIHSK-ZANOAUCBSA-N 422.613 4.555 30 40 HJEB biogenic C=CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 4333739 AQADWEXATQDSMD-AWEZNQCLSA-N 410.564 4.744 30 40 HJEB O=C1/C(=C/c2ccc(Cl)cc2)Oc2cc(OS(=O)(=O)c3ccccc3)ccc21 9419597 IHKGMYXQZAYULQ-NDENLUEZSA-N 412.850 4.724 30 40 HJEB O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C/c1ccc(Br)o1 12278538 DFCPQLGJEHPYBV-YRNVUSSQSA-N 417.206 4.953 30 40 HJEB COc1cccc(/C=C2\Oc3cc(OC(=O)C4CCCCC4)ccc3C2=O)c1OC 13770253 JHTHFHANWMMQSW-BKUYFWCQSA-N 408.450 4.806 30 40 HJEB N#CC[C@H](CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1ccc(Cl)cc1 20389608 BCGBQUPVMUGVOU-CYBMUJFWSA-N 418.202 4.958 30 40 HJEB C[C@H]1CCCN(Cc2c(O)ccc3c2O/C(=C\c2cn(C)c4ccccc24)C3=O)C1 28182422 RZMFNFXKVJUALX-GGNAWJQTSA-N 402.494 4.732 30 40 HJEB CN(c1ccccc1)c1ccccc1NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 40122759 VIVSBCWCEBDTDJ-UHFFFAOYSA-N 411.509 4.576 30 40 HJEB O=[N+]([O-])c1ccc(Cn2cc(/C=N\Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 408912447 QTLJLPGUVOVXFC-QRVIBDJDSA-N 415.409 4.952 30 40 HJEB CCCN1C2=C(C(=O)CCC2)C(c2ccc(OC)c(OCC)c2)C2=C1CCCC2=O 408927324 WAGUVTKBBNPIJY-UHFFFAOYSA-N 409.526 4.917 30 40 HJEB C=CCc1cc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)cc(OC)c1OC 409326606 CMYUAZHGJIYBRN-LDADJPATSA-N 415.511 4.977 30 40 HJEB C/C=C(\C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@@H]2[C@@H]1C(=O)C1=C[C@](O)(CC(C)C)NC1=O 1086455186 DNVVVGHIEYBFCF-UMILTQSBSA-N 413.602 4.947 30 40 HJEB C=CCn1c(SCC(=O)c2ccccc2)nc2scc(-c3ccco3)c2c1=O 630398 XKRBSZOVDPONQL-UHFFFAOYSA-N 408.504 4.879 30 40 HJEB Cc1cc(F)ccc1NC(=O)CSc1nc(-c2ccc3c(c2)OCO3)ccc1C#N 662236 VRXJSVIWQSMHCZ-UHFFFAOYSA-N 421.453 4.527 30 40 HJEB CCc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)cc1 876712 GGDVDDNQBZGVRS-DEOSSOPVSA-N 416.521 4.864 30 40 HJEB N#C[C@@H](C(=O)C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl 1613835 GAASGHFFQXXFNY-CYBMUJFWSA-N 401.171 4.827 30 40 HJEB Cc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1C 2237036 MATGCBPXGHDKRM-YQMDHOPXSA-N 415.946 4.855 30 40 HJEB CCOc1cc([C@@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(=O)CC)ccc1O 4663330 CQFDKDOUVRMURT-XMMPIXPASA-N 406.482 4.708 30 40 HJEB N#Cc1c(/N=C/c2cc(Br)c(O)c([N+](=O)[O-])c2)sc2c1CCCC2 4739612 JEFCKRSRSOUIEJ-UFWORHAWSA-N 406.261 4.625 30 40 HJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccc([N+](=O)[O-])cc3)c2C#N)C1 4960522 MMWYJFCYULCGSP-ZDUSSCGKSA-N 413.499 4.696 30 40 HJEB O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C/c1cc(Cl)ccc1O 6241458 HIFRQYBCJDEPOI-RIYZIHGNSA-N 409.692 4.700 30 40 HJEB Cc1ccc(CCC2CCN(C(=O)CCc3c(C)nn(CCC#N)c3C)CC2)cc1 12982242 GLOZWRSQXDKWEO-UHFFFAOYSA-N 406.574 4.526 30 40 HJEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2c(ccc3ccccc32)oc1=O 13139413 KNRJSECZTYLIPA-UUYOSTAYSA-N 418.365 4.599 30 40 HJEB CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=N\Nc1cccc(C(F)(F)F)c1 13305122 ZUUHBXKHNVNREJ-YSMPRRRNSA-N 414.309 4.915 30 40 HJEB CC1CCN(Cc2c(O)ccc3c2O/C(=C\c2cn(C)c4ccccc24)C3=O)CC1 28182419 FXKMSHGRUIOCQE-QRVIBDJDSA-N 402.494 4.732 30 40 HJEB CCNC(=S)N/N=C/c1cn(CCOc2ccc(C(C)(C)C)cc2)c2ccccc12 41077971 JCQZTBADGTZBQZ-WGOQTCKBSA-N 422.598 4.836 30 40 HJEB Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102601984 ITUNQFROUGPCTJ-JBCNATCCSA-N 414.417 4.530 30 40 HJEB COc1ccc(/C(C)=N/n2c(COc3ccc(C)cc3)nc3ccccc3c2=O)cc1 639534 QBICNIRJSNOFSF-OVVQPSECSA-N 413.477 4.565 30 40 HJEB O=C(/C=C/c1ccccc1)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21 4555056 JTZWBAUQFZCRNL-CVJKAFSHSA-N 417.892 4.747 30 40 HJEB CCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccccc3Cl)C(=O)N2C)cc1 4649340 NPEZKNJKVGFLTB-JRLDGGGSSA-N 400.887 4.751 30 40 HJEB COc1ccc(CN2C(=O)[C@H](C)S/C2=N/N=C/c2cccc3ccccc23)cc1 4935454 JBRJUELXWVVEGY-XCERHALYSA-N 403.507 4.702 30 40 HJEB CC(C)Oc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 17089677 VIPYOKIZOKRPGA-CYBMUJFWSA-N 413.568 4.659 30 40 HJEB O=C(/C=C/N1CCN(Cc2ccc(F)cc2Cl)CC1)c1ccc(OC(F)F)cc1 35679290 QMQRGDYQWBDYBF-BQYQJAHWSA-N 424.850 4.595 30 40 HJEB CC[C@H](C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 68591381 AYYYDLPIWJFWNG-GSVOUGTGSA-N 406.138 4.836 30 40 HJEB biogenic CCN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)S/C1=N/c1ccc(OC)cc1 101735906 NYZRCLTUXLRNCH-BRBBDLJVSA-N 419.506 4.815 30 40 HJEB CN(C)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 102857804 BWTAEHPYBOAJDO-MOBKVPTQSA-N 416.452 4.518 30 40 HJEB C=CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 408617143 HVYYLBBGPQFJQX-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB N#Cc1ccccc1COc1ccccc1/C=C1\NC(=S)N(C2CCCCC2)C1=O 409083920 VZMKNAHHLGUNKI-STZFKDTASA-N 417.534 4.528 30 40 HJEB COC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)o2)cc1 409199771 DSOJJGPQFYIHKQ-FFXWWKDOSA-N 412.511 4.822 30 40 HJEB Cc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1 409221033 JQQSKHLFXAOZDX-CIAFOILYSA-N 416.868 4.717 30 40 HJEB N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)NC1CC1 756963 ATBQDDXMUCNSCJ-UHFFFAOYSA-N 403.482 4.797 30 40 HJEB COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@@H]12)[C@H]1C(=O)C=CC(=O)[C@@H]13 4028726 UOJAWWVICMBLAC-YEVMVTDLSA-N 424.581 4.925 30 40 HJEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 6423864 YXVJETMHNLBRGZ-LJQANCHMSA-N 411.816 4.851 30 40 HJEB Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(Cl)cc2)n1 6813376 AXHQBIDRWJWHDU-SFHVURJKSA-N 410.882 4.888 30 40 HJEB CCOC(=O)c1c(/N=C/c2cc([N+](=O)[O-])cc(OCC)c2O)sc2c1CCCC2 34858057 PTEPMQWKUBGXCS-SRZZPIQSSA-N 418.471 4.567 30 40 HJEB Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(Cl)cc2)n1 102931023 GVFDWYLCZCJLEU-GHNGSUTGSA-N 410.882 4.731 30 40 HJEB CCCC[C@H]1S/C(=N\c2ccccc2)[C@@H](S(=O)(=O)c2ccc(C)cc2)C1=O 102983850 PRKFSGBGRQKQJB-IWDXVVFQSA-N 401.553 4.742 30 40 HJEB C=C[C@@H]1C[N@@+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 257362267 ZWXVYWVIUDLPJE-ANBWLXJISA-N 415.557 4.888 30 40 HJEB C=CCc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(OC)c1OCc1ccc(C)cc1 408929631 LWGCSUNXDDGERN-JEBQXDLDSA-N 422.550 4.843 30 40 HJEB C=CCOc1ccccc1/C=C1/C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C 409043094 ZJLQNKMOFWZQTH-FMIVXFBMSA-N 408.326 4.753 30 40 HJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3cc4c(cc32)OCO4)c(OC)c1 1589555 FHVYASKIUMSUDV-QFIPXVFZSA-N 408.450 4.600 30 40 HJEB Cc1c(/N=C/c2cc(Br)cc(Br)c2O)cccc1[N+](=O)[O-] 3153412 AQKUYPOUGLDODG-REZTVBANSA-N 414.053 4.884 30 40 HJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1C1CCCCC1 6648664 YYJGEGVUQFREQX-UHFFFAOYSA-N 400.548 4.560 30 40 HJEB Cc1nc(SCC(=O)Nc2sccc2C#N)c2c3c(sc2n1)CCCC3 6790787 NPFYJGUNTOAJKU-UHFFFAOYSA-N 400.554 4.543 30 40 HJEB C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cc(Cl)ccc3OC)cc21 8959560 IVHVCPSASPFHRK-UHFFFAOYSA-N 414.889 4.539 30 40 HJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc2ccccc12 9362752 HWSHLKPSIZYHMK-NRFANRHFSA-N 421.880 4.718 30 40 HJEB C[C@]1(c2ccc(C#N)cc2)Nc2ccc(I)cc2[C@@H]2OCC[C@@H]21 14944457 IYHJIZMFIDTGES-YTQUADARSA-N 416.262 4.581 30 40 HJEB COc1cc(/C=N\OCC(=O)Nc2cccc(C)c2C)ccc1OCc1ccccc1 15230796 OHCSMWBZTXUIJP-YSMPRRRNSA-N 418.493 4.880 30 40 HJEB Cc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1 19960024 WFGHROMAMDOTLS-ACJLOTCBSA-N 414.387 4.614 30 40 HJEB COc1ccc(NC(=O)CSc2nc3ccc(C(C)C)cc3cc2C#N)c(OC)c1 35288911 FMKNDVNKYOIKKT-UHFFFAOYSA-N 421.522 4.978 30 40 HJEB CN(C)S(=O)(=O)c1cccc(C(=O)/C=C/c2cc(-c3cccs3)cs2)c1 58210237 XNTMDMWJCJMGPQ-CMDGGOBGSA-N 403.550 4.623 30 40 HJEB O=C1/C(=N/Nc2ccccc2Br)C(c2ccccc2)=NN1c1ccccc1 100005942 LHGROWSPLMMVDV-HIXSDJFHSA-N 419.282 4.668 30 40 HJEB CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N/c1cccc(C(F)(F)F)c1 100292130 PUPSVXMHQDOHQP-IPYASVJSSA-N 406.385 4.668 30 40 HJEB O=C(O)c1ccc(/N=C2/S[C@@H](Cc3ccccc3)C(=O)N2[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 100925571 IQRZUYROAKIOPI-ZZIPHDNFSA-N 420.534 4.748 30 40 HJEB Cc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)c(C)n1-c1ccccc1C(=O)O 409209837 JITWXRSSOKSFIE-MOSHPQCFSA-N 417.490 4.684 30 40 HJEB Cc1cc(Cl)nc(Cl)c1C(=O)NC(=O)O/N=C/c1c(Cl)cccc1Cl 2557742 UZIXMFCAANGRTC-CGOBSMCZSA-N 421.067 4.904 30 40 HJEB CCC[C@@H]1S/C(=N/N=C/c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O 4889258 IAQQTWOIECUYBK-VOSQQLOXSA-N 415.946 4.983 30 40 HJEB CCN1C(=O)N(C(C)=O)[C@@H](c2ccccc2)C(C(=O)/C=C/c2ccc(OC)cc2)=C1C 6604161 JYJUXPRGRXNGOR-LXGWOEDASA-N 418.493 4.597 30 40 HJEB CCc1cccc(CC)c1/N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2Cl)S1 7127002 UKFHYCFBLJALNL-KRWDZBQOSA-N 415.946 4.713 30 40 HJEB O=C(O)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 33337362 YJERZTWILLUUHS-MSXFZWOLSA-N 408.479 4.599 30 40 HJEB O=C(OCCC(F)(F)C(F)(F)Br)OC(C(F)(F)F)C(F)(F)F 169795813 YHNMNASMWPIZCR-UHFFFAOYSA-N 419.009 4.646 30 40 HJEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 408694756 MIZFYLHGGJGBMK-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB C=CCOc1ccc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 408769331 RFVFEPVHLIMYGT-RNHBDSLOSA-N 410.539 4.812 30 40 HJEB CCOc1cc(-c2nc3ccccn3c2/N=C/c2cccc(OC)c2OC)ccc1O 408974178 WOUBCRVTBVKOFT-MFKUBSTISA-N 417.465 4.873 30 40 HJEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@H]1[C@H](c1ccccc1)C(C#N)C#N 1088074 PNDYBHBJLRGCNV-NHCUHLMSSA-N 411.490 4.596 30 40 HJEB CCOc1cc(Br)cc(/C=N/c2cccc(NC(=O)C(C)C)c2)c1O 5871977 CJBJQUJDFFSHCW-SRZZPIQSSA-N 405.292 4.899 30 40 HJEB C=CCN1C(=O)[C@]2(OCc3ccccc3N2C(=O)Nc2ccccc2)c2ccccc21 10157838 PMRFPSOFOOPIKY-RUZDIDTESA-N 411.461 4.641 30 40 HJEB COc1cc(Br)c(O)c(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c1 12951305 WTYGVLGXEGZSJX-IGCPIRJNSA-N 424.604 4.677 30 40 HJEB COc1cc(/C=N/Nc2nc(-c3ccccc3)cs2)cc(Br)c1O 13149137 UVLJSUBDOJRJCJ-DJKKODMXSA-N 404.289 4.733 30 40 HJEB N#Cc1cccc(C(=O)CSc2ccc(-c3cccc(Br)c3)nn2)c1 57486365 XGQNXUNQKQDGBJ-UHFFFAOYSA-N 410.296 4.753 30 40 HJEB COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)c(Cl)cc1O 103712623 ASOWVMAHFJTBBO-ZMGJGUIFSA-N 409.294 4.941 30 40 HJEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1Cl 409035164 OUWBDJHREAFGFV-ATVHPVEESA-N 417.317 4.610 30 40 HJEB CCOc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OC 409101743 XQQXPXUVYUJVFD-GZIVZEMBSA-N 418.213 4.716 30 40 HJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c[nH]c2ccccc12 409285700 UTABSUIFMQMGGS-UHFFFAOYSA-N 409.287 4.646 30 40 HJEB COc1ccc(/N=C2/C(=O)N3c4c(cccc42)C(CN2CCCCC2)=CC3(C)C)cc1 575473287 RXSXYLHXKSIWLW-SLEBQGDGSA-N 415.537 4.824 30 40 HJEB C#CCOc1ccc(Br)cc1/C=N/NCc1c(Cl)cccc1Cl 9195031 VDCAURDATSPURQ-UFFVCSGVSA-N 412.114 4.892 30 40 HJEB CCOc1cc(/C=C/C(=O)OCc2cn3ccccc3c2C#N)cc(Cl)c1OC 14851146 ZWTJPYJSYDNBPY-BQYQJAHWSA-N 410.857 4.628 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1sccc1C 20068940 SLPGLYKWEAYZFQ-HTAPYJJXSA-N 407.535 4.981 30 40 HJEB COc1ccc(CN/N=C/c2ccc(-c3ccc(Br)cc3)o2)cc1OC 20195869 VSJAYFPUDFKORK-YDZHTSKRSA-N 415.287 4.850 30 40 HJEB O=[N+]([O-])c1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]c1-c1ccccc1 2525778 CYLFCRGWOGMIRY-UHFFFAOYSA-N 407.192 4.910 30 40 HJEB OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 4530457 WXTPRAZNOXQAFY-UHFFFAOYSA-N 414.504 4.865 30 40 HJEB O=c1c2c3c(sc2nc(N/N=C/c2ccccc2)n1-c1ccccc1)CCCC3 6664135 SWTLRNFMPCBVLG-BUVRLJJBSA-N 400.507 4.772 30 40 HJEB CCc1nc2ccccc2c(C(=O)OCC(=O)N(CCC#N)c2ccc(C)cc2)c1C 7007542 OQLBBJSCZKMWDZ-UHFFFAOYSA-N 415.493 4.518 30 40 HJEB CC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(Br)cc2)NC(=S)N1 12660560 COKJNSWJODVMLF-MRXNPFEDSA-N 421.747 4.778 30 40 HJEB C=CCc1ccccc1OCCn1c([C@H]2CC(=O)N(CCCC)C2)nc2ccccc21 14095557 GBBXSURFSQYORZ-NRFANRHFSA-N 417.553 4.960 30 40 HJEB O=C1C[C@H](c2cccc(Cl)c2)CC2=C1[C@H](c1cc(F)cc(F)c1)n1ncnc1N2 18222954 CZAZHYXBAVNIHG-ODXCJYRJSA-N 412.827 4.625 30 40 HJEB COc1cc(/C=N/Nc2nc3ccccc3nc2Cl)cc(Br)c1OC 32647131 HGQLMFJSNJFOCV-AWQFTUOYSA-N 421.682 4.509 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)[C@@H]2c2ccccc2)cc1 102623778 YKBMTHSUNTZRHK-ZHHPLPSFSA-N 412.489 4.687 30 40 HJEB C=CCN(c1ccccc1CC)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224613443 UVILHAXQDUUDOA-UHFFFAOYSA-N 400.327 4.946 30 40 HJEB Cc1cc(/C=N\c2ccc(I)cc2)c(C)n1-c1ccccn1 409252479 SADYGBSNCWRNRJ-MTJSOVHGSA-N 401.251 4.844 30 40 HJEB O=c1c2ccccc2nc(O)n1N=Cc1cccc(OCc2cccc3ccccc23)c1 409362981 HTIQEWFVEFWHBQ-UHFFFAOYSA-N 421.456 4.717 30 40 HJEB COc1ccc(CCNc2cc(C)c(C#N)c3nc4ccccc4n23)cc1OC(F)F 1651465026 ADNFEBIFOCRVRC-UHFFFAOYSA-N 422.435 4.932 30 40 HJEB CC1(C)Cc2c(C#N)c(OCC(=O)c3ccccc3)nc(Cc3ccccc3)c2CO1 2273179 IERNFCNTNIFINY-UHFFFAOYSA-N 412.489 4.657 30 40 HJEB CCOC(=O)c1sc(NC(=O)CCCOc2ccc(Cl)c(C)c2)c(C#N)c1C 2888415 IKTLVQXBOGFEHK-UHFFFAOYSA-N 420.918 4.864 30 40 HJEB COc1ccc(-c2nn(CCC#N)cc2/C=C2\C(=O)Nc3cc(Cl)ccc32)cc1 8393512 USTAREFBNKSWDP-ODLFYWEKSA-N 404.857 4.618 30 40 HJEB CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 9009725 WGBRONFPVVZFNK-QFIPXVFZSA-N 416.452 4.675 30 40 HJEB O=c1[nH]c2cc3c(cc2cc1/C=N/Nc1c(Cl)cc(Cl)cc1Cl)OCCO3 13805920 FPCKATDCTWPBKB-GZIVZEMBSA-N 424.671 4.706 30 40 HJEB C=CCn1c(SCc2nc(C)no2)nc2sc(-c3ccccc3)c(C)c2c1=O 23382812 XPRORSDZTCXXHY-UHFFFAOYSA-N 410.524 4.603 30 40 HJEB Cc1ccc(Nc2oc(/C=C3/SC(=S)N(Cc4ccco4)C3=O)nc2C#N)cc1 26779565 HEEGYIAWIKWYCA-CXUHLZMHSA-N 422.491 4.593 30 40 HJEB O=C1/C(=N/Nc2cccc(C(F)(F)F)c2)C(c2ccccc2)=NN1c1ccccc1 100408110 QUTIAAXRFHMZFS-NHFJDJAPSA-N 408.383 4.924 30 40 HJEB Cc1cccc(NC(=O)C[C@@H]2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)c1 101650350 KPGZRFKDZOCIME-AZCDHQAESA-N 422.337 4.892 30 40 HJEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1cn(Cc2ccc(C(=O)O)o2)c2ccccc12 408542371 LLHBFCVIGFRMKR-FOKLQQMPSA-N 403.394 4.948 30 40 HJEB COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCc1ccccc1C#N 408741949 OKZWGJIYIARHRT-OEAKJJBVSA-N 423.472 4.952 30 40 HJEB COc1ccc(C/N=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)cc1 408968492 ZPTBYIMGGFPUCF-MYYYXRDXSA-N 405.450 4.600 30 40 HJEB CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccc(OC)cc3)NC2=O)cc1OC 976025 FKXSNECVQNXMSC-BOPFTXTBSA-N 418.902 4.648 30 40 HJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1ccccc1OC 2241271 PVJNXYQBNNLZQD-UHFFFAOYSA-N 422.554 4.741 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O)c1ccco1 2343699 DEBBVFVWDOIFLT-ZDLGFXPLSA-N 411.207 4.878 30 40 HJEB CN(C)/C=N/C(=O)[C@H](c1ccc(Cl)cc1)c1ccc(C(=O)c2ccccc2)cc1 3133321 VIEXPEQJLZCPJZ-SYOQMXFQSA-N 404.897 4.819 30 40 HJEB COc1cc2c(cc1OC)[C@@H](c1ccc([N+](=O)[O-])cc1)OC1=C2C(=O)c2ccccc21 3175781 GVADFKJYDNGVED-HSZRJFAPSA-N 415.401 4.796 30 40 HJEB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)c1ccc(C#N)cc1 7272902 YQOHPNCNEVLOOH-UHFFFAOYSA-N 406.507 4.870 30 40 HJEB CCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(F)c(Cl)c1 12601041 VYIJQXXNNWKQQO-OCLJWFPGSA-N 419.909 4.849 30 40 HJEB COc1cc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)ccc1OCc1ccccc1 15018361 WBMJHUZJIABABQ-AFUMVMLFSA-N 424.464 4.540 30 40 HJEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(Cl)c2)[C@@H]1c1ccc(C)cc1 16741375 OSTUJDOIGPVJMB-FQEVSTJZSA-N 411.885 4.811 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1 17206545 SJBOQKLVVPJDGK-LJQANCHMSA-N 408.841 4.728 30 40 HJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3cc(Cl)ccc3C)N(C)C2=O)cc1 101651044 LPILTKDFJPPJMZ-LRWZUSMTSA-N 401.919 4.547 30 40 HJEB C#CCOc1c(Cl)cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1OC 408553830 BJFYIRJVDLVFLK-LJQANCHMSA-N 408.306 4.793 30 40 HJEB O=[N+]([O-])c1cccc(CO/N=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)c1 408588596 BZFGTJCSZSLZSC-JMIUGGIZSA-N 401.762 4.967 30 40 HJEB C#CCOc1ccc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)cc1OC 409350500 RTKYDXRKTGFBDY-DEDYPNTBSA-N 409.532 4.730 30 40 HJEB COc1ccc(OC)c(/C=C2/S/C(=N\c3ccccc3C(F)(F)F)NC2=O)c1 1862310 USNIRJKTUJYVRC-MHWRWJLKSA-N 408.401 4.614 30 40 HJEB N#Cc1c(NC(=O)COc2ccc(Cl)cc2Br)sc2c1CCC2 3616950 PEVDQNVEYFLFEE-UHFFFAOYSA-N 411.708 4.542 30 40 HJEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)S2)cc1C 4711874 YFJHCQUJOBLQJL-MOSHPQCFSA-N 417.490 4.684 30 40 HJEB CCc1ccc(-c2nc(C)c(C(=O)/C=C3\NCCc4cc5c(cc43)OCO5)s2)cc1 5429333 GNBCAQINRJBADD-UNOMPAQXSA-N 418.518 4.779 30 40 HJEB CC(=O)n1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCC3)nc2ccccc21 9971557 QCOAWFWCSPNIHO-GFCCVEGCSA-N 424.551 4.628 30 40 HJEB C=CCn1c(SCC(=O)N(CC)C2=CCCCC2)nc2cc(Cl)ccc2c1=O 12814668 OCCIVRIUENYPTK-UHFFFAOYSA-N 417.962 4.634 30 40 HJEB Cc1ccc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)c(C#N)cc2c1 976914 JMARUTDQFRGJKS-UHFFFAOYSA-N 418.547 4.958 30 40 HJEB Cc1cc(C(=O)O)ccc1-n1c(C)cc(/C=N/c2ccc(N3CCOCC3)cc2)c1C 1097021 LXTBSRWCRLVODC-WGOQTCKBSA-N 417.509 4.688 30 40 HJEB C=CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1 10314478 WNZAMRFAPRJGLJ-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cc(F)cc(F)c1)n1ncnc1N2 18222417 YSYVWXUWTCHSJG-ODXCJYRJSA-N 412.827 4.625 30 40 HJEB COc1cccc(/C=C/C(=O)c2cnc3sc(C(=O)O)c(C)c3c2)c1OC(C)C 32933457 DEHCGQIVJVCBNS-CMDGGOBGSA-N 411.479 4.995 30 40 HJEB C=CCNC(=O)C1(Cc2cccc(-c3ccccc3C)c2)CCN(C(=O)C2CC2)CC1 72345328 GSZOMISMGKAWED-UHFFFAOYSA-N 416.565 4.526 30 40 HJEB Cc1ccc(S(=O)(=O)N/N=C/c2cn(Cc3cccc(C)c3)c3ccccc23)cc1 408995002 KKTWVRXEBFHZQS-MFKUBSTISA-N 417.534 4.619 30 40 HJEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1Cl)c1ccc(F)cc1 934475 IYDDBJKZYXJJKD-INIZCTEOSA-N 414.845 4.719 30 40 HJEB CC1(C)SC(=S)N(/N=C/c2ccco2)[C@H]1N(O)C(=O)Nc1cccc(Cl)c1 1055065 QOSDBWLXTASOCW-FVOVHSBVSA-N 424.935 4.629 30 40 HJEB CCCCc1ccc(N2C[C@H](C(=O)Nc3sc4c(c3C#N)CCCC4)CC2=O)cc1 2484188 DLMQWKHLOGKARA-QGZVFWFLSA-N 421.566 4.833 30 40 HJEB CO/N=C/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=O)c1ccc(-c2ccccc2)cc1 5660043 HVAVZYCPMNZKBG-KOVWYDNOSA-N 402.410 4.545 30 40 HJEB COc1ccc(S(=O)(=O)Nc2ccc([C@@H](C#N)c3ccccc3)c(Cl)c2)cc1 6793726 HTBFSIQTUQESBD-FQEVSTJZSA-N 412.898 4.805 30 40 HJEB Cc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)o1 8990900 SZPADAXISWPNHS-GRSHGNNSSA-N 416.838 4.625 30 40 HJEB COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc(C)cc4)ccc3C2=O)c1OC 12860088 YVGDNVNWUMDUQJ-XKZIYDEJSA-N 416.429 4.848 30 40 HJEB biogenic CC(C)(Cc1ccc2ccccc2c1)NC[C@H](O)COc1cccc(Cl)c1C#N 28564671 PZUJQWHTIRWCID-FQEVSTJZSA-N 408.929 4.715 30 40 HJEB in-vitro CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 408946168 YIZZVUCXGKKRGP-LZYBPNLTSA-N 416.817 4.542 30 40 HJEB N#Cc1ccnc(Nc2nc([C@H]3CCCN3Cc3cccc4[nH]ccc34)cs2)c1 585293942 BWLBLWKBKGCTRM-HXUWFJFHSA-N 400.511 4.972 30 40 HJEB CC1(C)CC(=O)C2=C(C1)N(c1ccccc1F)C(=O)C[C@H]2c1cccc([N+](=O)[O-])c1 1079519 JRNVWWZILALKAE-INIZCTEOSA-N 408.429 4.898 30 40 HJEB Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3ccccc3Oc3ccccc3)c2)c1 3251253 CFZDJVZXNCWLAL-UHFFFAOYSA-N 422.440 4.747 30 40 HJEB N#CCCN(C(=O)COc1ccc(Br)cc1F)c1cccc(Cl)c1 5958192 RMSIXOBNEQAUDD-UHFFFAOYSA-N 411.658 4.567 30 40 HJEB CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NC1CCCC1 30880217 ZERDBVFDZWRZDC-FIXSFTCYSA-N 421.585 4.592 30 40 HJEB biogenic,in-vitro Cc1cc2nc3n(c2cc1C)C(=O)/C(=N\Nc1ccc(Br)cc1)S3 100833556 YKJRVYGQFYAJIY-RCCKNPSSSA-N 401.289 4.587 30 40 HJEB Cc1noc(C)c1CSCC(=O)N1C[C@H](C)S/C1=N\c1ccc(Cl)cc1 103028812 SQMKCKSDMZAUMD-IJAWOMRFSA-N 409.964 4.830 30 40 HJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccco3)sc2c1 796069 RIXYKGZLKVGKHO-GOSISDBHSA-N 420.446 4.882 30 40 HJEB CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Br)cc1 4626456 RYVPYGYBLJNONT-KBXCAEBGSA-N 408.336 4.950 30 40 HJEB COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)S2)cc1 8821054 XTRRVBRECYHIDK-XDHOZWIPSA-N 421.434 4.755 30 40 HJEB CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)Oc1ccccc1 9482756 SEDGBNNHRLPSFF-HXUWFJFHSA-N 404.510 4.946 30 40 HJEB CCCCCNc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(C)cc1 32828645 GADIGZKNWYEGAB-HXUWFJFHSA-N 408.527 4.579 30 40 HJEB O=C1[C@H](Cc2ccccc2)S/C(=N\N=C\c2ccccc2)N1/N=C/c1ccccc1 103613839 ZBMBLUNPUQBZHZ-LOUGBIFISA-N 412.518 4.597 30 40 HJEB CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCC#N 408818374 NYSONQQPOGVRCI-ATVHPVEESA-N 414.870 4.882 30 40 HJEB N#Cc1ccc(/C=C2/SC(=S)N(c3ccc(Br)cc3)C2=O)cc1 409330978 MUFUMDQAHWEFJU-OQLLNIDSSA-N 401.310 4.727 30 40 HJEB CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Br)cc1 4626455 RYVPYGYBLJNONT-RDTXWAMCSA-N 408.336 4.950 30 40 HJEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2ncnc3sc(C)c(C)c23)c1 6113077 NIYIUQAJRCOONJ-UHFFFAOYSA-N 410.568 4.964 30 40 HJEB CCc1ccc2c(c1)/C(=N/Nc1ncnc3scc(-c4ccc(C)cc4)c13)C(=O)N2 7862002 WKSSDAWAUVXRAK-UHFFFAOYSA-N 413.506 4.997 30 40 HJEB COc1ccc(C[C@](C#N)(CC(=O)Nc2ccccc2)c2nc3ccccc3[nH]2)cc1 8746509 UAGUGXBZLJTEDL-RUZDIDTESA-N 410.477 4.604 30 40 HJEB CCOC(=O)C1=C(C)N/C(=C\c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)C1=O 16682320 BMMOWDWHEFMHMS-MFOYZWKCSA-N 419.308 4.751 30 40 HJEB O=C1C[C@H](c2cccc(Cl)c2)CC2=C1[C@@H](c1cc(F)cc(F)c1)n1ncnc1N2 18222952 CZAZHYXBAVNIHG-MPBGBICISA-N 412.827 4.625 30 40 HJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ocnc2C#N)cc1Cl 26533165 VGEKZLVGCYGIGH-OPEKNORGSA-N 418.844 4.507 30 40 HJEB C=CCn1c(SCc2ccc(F)cc2)nnc(Nc2ccc(Cl)cc2)c1=O 28536873 UUBPVEHVUNGJNO-UHFFFAOYSA-N 402.882 4.653 30 40 HJEB N#Cc1c(Cl)nsc1NCC1(c2cccc(C(F)(F)F)c2)CCOCC1 54981808 IUGJRXQIMQRFGA-UHFFFAOYSA-N 401.841 4.847 30 40 HJEB COc1ccc2nc(SCC(=O)Nc3nc4ccc(C)cc4s3)c(C#N)cc2c1 57775107 AKADGGCZCXNHNS-UHFFFAOYSA-N 420.519 4.764 30 40 HJEB CCOc1ccc(Cl)cc1/C=C1/S/C(=N\c2cccc(C(=O)O)c2)N(C)C1=O 409072739 SFFMZTSAXXZYHA-SLHJDRLVSA-N 416.886 4.671 30 40 HJEB CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 937261 VHZHUMRQUOZCHB-BZNIZROVSA-N 415.946 4.878 30 40 HJEB COc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1OCC#N 2070733 PTPAOPUFFXSAIK-LICLKQGHSA-N 416.911 4.657 30 40 HJEB COc1ccccc1[C@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1c1ccccc1 5800229 QZDRHXKBJFCAKU-NRFANRHFSA-N 403.409 4.617 30 40 HJEB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2ccccc2SCC#N)cc1 8325445 SMKATMTZCMXNOM-OAQYLSRUSA-N 409.555 4.867 30 40 HJEB CNc1ccc(Br)cc(C(=O)/C=C/c2ccccc2Br)c1=O 8397966 AHOVEDNFDXBDDY-RMKNXTFCSA-N 423.104 4.510 30 40 HJEB CC(C)OC(=O)CC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N 8857475 PCPCKYJZLBJUEX-UHFFFAOYSA-N 422.428 4.642 30 40 HJEB O=C(COc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O)OCc1ccccc1 9047554 NYTYYQWLUNLUGY-UUYOSTAYSA-N 404.393 4.564 30 40 HJEB COc1ccccc1/C=C/C=N/n1c(-c2cc(-c3ccccc3)n[nH]2)n[nH]c1=S 9243170 RTOMJQZDJGEQAE-AIDHTSIMSA-N 402.483 4.554 30 40 HJEB CCN1C(=O)/C(=C/c2c(F)cccc2Cl)S/C1=N\c1ccc(C(=O)OC)cc1 12465228 KYDJOPZJVSBYNA-NKHYKUCGSA-N 418.877 4.890 30 40 HJEB COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C)N(C)CC3)OCO2 20111983 PXGZVCMWRIZPLL-MQFDZRFESA-N 411.542 4.851 30 40 HJEB biogenic COc1cccc(/C=C2\Oc3c(ccc(O)c3CN(C)Cc3ccccc3)C2=O)c1 20647802 RYHBXSKRKPKABB-UCQKPKSFSA-N 401.462 4.649 30 40 HJEB N#Cc1cccc(COc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)c1 32289378 KWHUYPCJUNZURZ-UHFFFAOYSA-N 407.813 4.951 30 40 HJEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1 35981300 CYUINZOEDHVJPJ-SRDOKRBCSA-N 416.521 4.785 30 40 HJEB C=CCOc1c(Br)cc(/C=N/OCc2ccccc2C#N)cc1OCC 408594032 DMZWSBKNJUZRBS-YDZHTSKRSA-N 415.287 4.835 30 40 HJEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(Br)o2)S1 408874443 BMGBLEKJJLVTPR-GHXNOFRVSA-N 413.680 4.596 30 40 HJEB CCCCCCCC1=NN(C(=O)COc2cc(C)cc(C)c2)[C@@](O)(C(F)(F)F)C1 408950622 HCRRMYXQDUTLFF-FQEVSTJZSA-N 414.468 4.882 30 40 HJEB COC(=O)c1cc(/N=C/c2cc(Br)c(Br)o2)ccc1Cl 408951355 IUXMAPKFXWOWTF-UBKPWBPPSA-N 421.472 4.995 30 40 HJEB C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Cl 2159370 NQPSVWZUGZDXIY-WQRHYEAKSA-N 401.846 4.728 30 40 HJEB COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@H]1CC=C(C)C[C@H]1C)[N+](C)(C)CC3)OCO2 4028258 FNJKRRDEBYRSCF-AZPHNGSCSA-N 412.550 4.605 30 40 HJEB CCC(=O)C1=C(c2ccc(C)cc2)N(C(=O)CC)n2c(nnc2-c2ccccc2)S1 4518246 PKCOTXFFEGWNDJ-UHFFFAOYSA-N 418.522 4.582 30 40 HJEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 18167648 FEJXZDKBZBKCOC-HXUWFJFHSA-N 422.843 4.653 30 40 HJEB CCc1n[nH]c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)CC)C3)n1 21587375 UYLYJUDHIQFTDJ-GFCCVEGCSA-N 417.604 4.572 30 40 HJEB N#Cc1ccc(CN2CCC([C@@H]3CCCCCN3C(=O)c3ccccc3)CC2)cc1 71889315 ULOGWSREATWBRP-VWLOTQADSA-N 401.554 4.855 30 40 HJEB N#CC(C#N)=c1ccc2c(c1)N1C3=C(CCCC3)[C@@H](c3ccccc3)[C@@H]3CCCC[C@]31N=2 102667582 GCAYKRDFPMWOOZ-MLKSZZLFSA-N 418.544 4.836 30 40 HJEB C=CCn1c(CCCCCCC)nnc1SCC(=O)N[C@H](C)c1ccccc1 408560972 RVLPNMJAXFIZQN-GOSISDBHSA-N 400.592 4.947 30 40 HJEB Cc1ccccc1N=C1NC(=O)/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)S1 408721526 SEENDKZGQXXRKT-UNOMPAQXSA-N 404.447 4.845 30 40 HJEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(C#N)cc3)S2)cc(C)c1Br 408752217 CIBOADXEBLDRBB-SXGWCWSVSA-N 412.312 4.829 30 40 HJEB Cc1cccc(N=C2NC(=O)/C(=C/c3cccn3-c3ccc(N(C)C)cc3)S2)c1 408949317 AXEUIZSBMCQXED-QNGOZBTKSA-N 402.523 4.743 30 40 HJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cccn3-c3cccc(C(=O)O)c3)S2)c(C)c1 409103195 VCYSARADPDWWDC-MOSHPQCFSA-N 417.490 4.684 30 40 HJEB COc1cc(/C=N\c2ccc(Cl)cc2O)ccc1OCc1ccc(C(=O)O)o1 409385873 NVGSTRLIDAKZPX-YVNNLAQVSA-N 401.802 4.675 30 40 HJEB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C=O)[C@H]1CC[C@@H]2OC(=O)c1ccccc1 575625278 FIWQIMWULLZMPF-CUWWELFJSA-N 406.522 4.923 30 40 HJEB CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccc(C(C)C)cc1 626425 ATZIGTFGSHRCPY-QHCPKHFHSA-N 402.494 4.818 30 40 HJEB COc1c(Br)cc(Br)cc1C=C1C(=O)c2ccccc2C1=O 656926 OTHUVNMIIROSFV-UHFFFAOYSA-N 422.072 4.683 30 40 HJEB CCN(CC)C(=O)c1sc(NC(=O)c2ccc(Cl)cc2Cl)c(C#N)c1C 872087 QJEZTZZFFWODLQ-UHFFFAOYSA-N 410.326 4.969 30 40 HJEB C=CCNC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1C(C)C 3428007 YGGHEDNHKDFTSH-UHFFFAOYSA-N 406.555 4.760 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2Cl)cc1 5446131 WQSDLGIATVZKFT-FQEVSTJZSA-N 404.853 4.826 30 40 HJEB COc1ccc(COc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2OC)C3=O)cc1 5959419 MRTQHAOXWPGURJ-MSXFZWOLSA-N 418.445 4.908 30 40 HJEB biogenic CCCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nnc1C(C)C 6400204 YKGPWSHQRLMSLW-ZDUSSCGKSA-N 417.604 4.600 30 40 HJEB CN(C)c1ccc(/C=N/c2ccccc2NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1 6515120 JUZYWGKZTHKIAO-GGSGEEBMSA-N 421.541 4.969 30 40 HJEB Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)Nc3ccccc3C#N)n2n1 8131353 WZYZJDBZXILURU-UHFFFAOYSA-N 413.506 4.616 30 40 HJEB N#CCCn1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)c(-c2ccccc2)n1 9725623 BNTGSOVYKPYQPS-XMMPIXPASA-N 423.476 4.823 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccccc1F 19847920 FASGRLKMAYCTLT-SPLOXXLWSA-N 411.498 4.812 30 40 HJEB O=C(NC(Nc1ccc(Cl)cn1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 19944253 PXUSSKVQZWMXHX-UHFFFAOYSA-N 415.696 4.537 30 40 HJEB N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(C/C=C/c2ccccc2)CC1 23873313 SUXYBKXASMMGGG-DHZHZOJOSA-N 407.517 4.696 30 40 HJEB COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1 35366031 JPKNOZDOIDASPP-ZRBLBEILSA-N 411.505 4.837 30 40 HJEB Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102601990 ITUNQFROUGPCTJ-MRJHHRETSA-N 414.417 4.530 30 40 HJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1C#N 408741067 JXDTWFBMIFJEFF-ZVHZXABRSA-N 402.410 4.500 30 40 HJEB C=CCOc1c(Cl)cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1OCC 409080122 LRBBXOWRMWQUSG-ATVHPVEESA-N 420.962 4.694 30 40 HJEB COc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1Br 1312303 YPJRAJGAGROYTQ-JTQLQIEISA-N 405.317 4.768 30 40 HJEB CC[C@]1(C)Cc2c(sc3nc(SCCC#N)n(-c4ccccc4)c(=O)c23)CO1 2281879 WWCWAWJFLLTPKX-OAQYLSRUSA-N 411.552 4.694 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])nc2ccccc21 6648084 ZZAJKLLJHDLIQK-UHFFFAOYSA-N 402.863 4.515 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccc(OCc2ccccc2)cc1 18219275 NOCBIPOWRGKPLO-JOCHJYFZSA-N 400.482 4.515 30 40 HJEB O=C1c2ccccc2C(=O)N1c1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)c(Cl)c1 38162577 NUDLPIHKNBWSGX-FOKLQQMPSA-N 421.796 4.505 30 40 HJEB C[C@H]1CN(C(=O)CCN2CCSC2=O)/C(=N/c2ccc(Cl)c(Cl)c2)S1 96920849 UBEMGDNILJGCQC-JEBVNMNCSA-N 418.371 4.504 30 40 HJEB C=CCN(c1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1)S(=O)(=O)c1ccccc1 224369661 QYAFMLRKDKEZHN-UHFFFAOYSA-N 420.534 4.937 30 40 HJEB C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](c3cc(C#N)c(C#N)c(O)n3)CC[C@H]12 253531216 DJFWMEYJFDXCMF-XBXZSJTOSA-N 417.553 4.938 30 40 HJEB CCOc1ccccc1/N=C\c1cc(Br)c(I)o1 408952171 KUHNZTYUQQRCOI-PXNMLYILSA-N 420.044 4.796 30 40 HJEB Cn1cccc1C=Nn1c(-c2cc3cc(Cl)ccc3o2)nc2ccccc2c1=O 409305552 NDKNPBANYBWGSX-UHFFFAOYSA-N 402.841 4.684 30 40 HJEB Cn1nc(C(F)(F)F)c(/C=N/OC(=O)C2CC2)c1SCc1ccccc1Cl 1385390 OBRRGIWBKGNSEI-GZIVZEMBSA-N 417.840 4.672 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1cccc(Cl)c1 2444841 DBSDVKAHDRSBCX-UHFFFAOYSA-N 420.872 4.794 30 40 HJEB CN1/C(=C\C(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)C(C)(C)c2ccccc21 18118528 REQWTIVPDUFTDM-MOSHPQCFSA-N 417.427 4.672 30 40 HJEB COc1ccc(OC)c(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@H](C)C3)C2=O)c1 20649276 KSDNAWGLLRTINZ-WSQWEHKVSA-N 423.509 4.504 30 40 HJEB CCOc1ccc(NC(=O)CSc2nc3cc(OCC)ccc3cc2C#N)cc1 35311898 YXSNPVPGGMXJRX-UHFFFAOYSA-N 407.495 4.635 30 40 HJEB CCC[C@@H]1S/C(=N\N=C\c2ccc(C)cc2C)N(Cc2ccc(OC)cc2)C1=O 36093489 OGAWVTFXORJNEL-UQTBGETHSA-N 409.555 4.946 30 40 HJEB C/C(=N\O[C@H](C)C(=O)Nc1cccc(C)c1)c1ccc(OCc2cccnc2)cc1 96313934 GUXQEOIEYDZARS-RTMGKINMSA-N 403.482 4.737 30 40 HJEB N#Cc1ccccc1CO/N=C/c1ccc(OCC(=O)Nc2ccccc2)c(Cl)c1 408595305 MGBAWERDTXHJBL-VULFUBBASA-N 419.868 4.780 30 40 HJEB O=[N+]([O-])c1ccc(Oc2ccc(/C=N\Nc3ccc(Br)cc3)cc2)nc1 409216447 LFPOVYHYNJMOHX-NHDPSOOVSA-N 413.231 4.991 30 40 HJEB CSc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1 409294603 BJPADBXXQWHYGX-UHFFFAOYSA-N 416.344 4.887 30 40 HJEB N#C[C@H](NC(=O)[C@H]1C[C@H]1c1cccc(Br)c1)c1cccc(C(F)(F)F)c1 505961145 UQNLMZIYXUVNLA-ULQDDVLXSA-N 423.232 4.952 30 40 HJEB N#CC1(C#N)[C@H](c2ccco2)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21 4733835 ZORFVXCHWSMDDT-ZLNRFVROSA-N 409.420 4.703 30 40 HJEB CCN(CC)c1ccc(/N=C2/NC(=O)/C(=C\c3cn(C)c4ccccc34)S2)cc1 5376659 XAPTZUUYQAGGIN-KGENOOAVSA-N 404.539 4.916 30 40 HJEB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCc1ccccc1C#N 6886347 OMHHLAILVADOAC-VAWYXSNFSA-N 405.885 4.830 30 40 HJEB C(=N/Nc1nnnn1-c1cccc2ccccc12)\c1ccc(OCc2ccccc2)cc1 8404560 WXDOHQIHQAFQJH-YZSQISJMSA-N 420.476 4.841 30 40 HJEB N#CCn1c(CN2CCC[C@@H]3CCCC[C@@H]32)nc2scc(-c3ccccc3)c2c1=O 9516738 WDCIHNQTDOIYNM-ICSRJNTNSA-N 418.566 4.803 30 40 HJEB COc1cc(/C=N/Nc2nc(C)cs2)ccc1OC(=O)c1ccc(Cl)cc1 12128284 LIEGFFOBFVCEFZ-UFFVCSGVSA-N 401.875 4.779 30 40 HJEB CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19867054 JYCCKJQLNGQOJY-YKSBVNFPSA-N 401.506 5.000 30 40 HJEB CCOc1ccc(-n2c(C)cc(/C=N/NCc3ccc(OC)c(OC)c3)c2C)cc1 20196267 PROVSWVCSMNTIR-WGOQTCKBSA-N 407.514 4.634 30 40 HJEB Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3ccc(CC#N)cc3)c12 36616992 FFUNETKFZFDSFQ-UHFFFAOYSA-N 407.477 4.925 30 40 HJEB COc1ccc(OC)c(/C=[N+](\[O-])c2ccc(-c3nc(-c4ccccc4)no3)cc2)c1 80343904 SGAJRWDUZFWVRG-YSMPRRRNSA-N 401.422 4.682 30 40 HJEB Cc1ccoc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409323723 PIWGMIXISFHSNQ-UHFFFAOYSA-N 414.303 4.990 30 40 HJEB COC(=O)[C@H]1C(=O)C=C(Nc2cccc(C(F)(F)F)c2)C[C@@H]1c1ccc(OC)cc1 1080018 HWJJOBKUNHIIFR-UYAOXDASSA-N 419.399 4.556 30 40 HJEB CCOC(=O)c1sc(NC(=O)COc2cc(C)ccc2C(C)C)c(C#N)c1C 1965083 CSWFZWOUPGGYRN-UHFFFAOYSA-N 400.500 4.554 30 40 HJEB CCN(CC)c1ccc(/C=N\n2c(S)nnc2-c2ccc(C(C)(C)C)cc2)c(O)c1 2280289 IZXFIYAGQGXNHL-IWIPYMOSSA-N 423.586 4.965 30 40 HJEB C=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCC3)nnc1-c1ccccc1OC 6076681 PKTNWKUQXHAQSU-INIZCTEOSA-N 419.550 4.992 30 40 HJEB C=CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1 6788792 VVILRDXKCLOJAA-UHFFFAOYSA-N 410.495 4.669 30 40 HJEB C[C@H]1CN(CN2C(=O)/C(=N/c3ccc(Cl)c(Cl)c3)c3ccccc32)C[C@H](C)O1 19818430 OZUWZPCOZJGTQH-YIOBYILNSA-N 418.324 4.528 30 40 HJEB COc1ccccc1CN/N=C/c1cc(C)n(-c2cccc(Br)c2)c1C 20762501 VJGLMXLKQQDUPI-ZVHZXABRSA-N 412.331 4.989 30 40 HJEB C=CCN(Cc1nc(-c2cccc(C)c2)no1)S(=O)(=O)c1ccc(C(C)C)cc1 22256888 XNWYXJTZQQXHJR-UHFFFAOYSA-N 411.527 4.545 30 40 HJEB CC(C)(C)OC(=O)N1CCCN(c2nc(-c3ccc(Cl)s3)ccc2C#N)CC1 40564421 WEMGTUIEYUVUAH-UHFFFAOYSA-N 418.950 4.782 30 40 HJEB O=[N+]([O-])c1cccc(/C=N/c2cccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c1 104203896 MMOHJTQWTMVKDG-UDWIEESQSA-N 407.342 4.905 30 40 HJEB C=CCOC(=O)/C=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1 226335070 VBQSDHAJPXILQI-MDZDMXLPSA-N 403.272 4.779 30 40 HJEB C#CC[C@@H]1CCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 1533969565 WXXAWJZYHJZXBE-CQSZACIVSA-N 413.399 4.702 30 40 HJEB CCSc1nnc(N2C(=O)C[C@H](c3ccsc3)C3=C2CC(C)(C)CC3=O)s1 1444434 MHUPRUNDECHWLR-GFCCVEGCSA-N 419.597 4.875 30 40 HJEB Cc1ccc(NC(=O)COc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)cc2)cc1C 4616261 QIXLNGSDPUNXGJ-ZVHZXABRSA-N 418.453 4.675 30 40 HJEB Oc1c(Br)cc(/C=N/Nc2ccc(F)cc2F)cc1Br 4921943 VJRIUAJUARCHED-NGYBGAFCSA-N 406.024 4.641 30 40 HJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1cccs1 13691196 YZQQWDSPEOVPTE-UHFFFAOYSA-N 414.552 4.746 30 40 HJEB CCCN(CCC)Cc1c(O)ccc2c1O/C(=C\c1cc(OC)ccc1OC)C2=O 20646412 URZLLKZTBAXXRQ-HMAPJEAMSA-N 411.498 4.648 30 40 HJEB CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccccc2F)cc1 102542592 FNYUVRSULYUFTQ-HOGKFDNTSA-N 417.436 4.851 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1 102890676 YGCUMHXDNMORMJ-LFVOPCPISA-N 408.841 4.571 30 40 HJEB COc1ccc(/C=C2/SC(=Nc3cc(Cl)ccc3Cl)NC2=O)c(OC)c1 408750235 YKBOMVZOOWDYFA-FRKPEAEDSA-N 409.294 4.902 30 40 HJEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc(OC)c1OC 409165149 TXQXCWLKIRLEGA-NDENLUEZSA-N 420.490 4.540 30 40 HJEB COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1O 409300104 UUPIMPNLHVLCAS-UHFFFAOYSA-N 411.889 4.694 30 40 HJEB COc1cc(/C=N/n2cnnc2)ccc1OCc1c(Cl)ccc(Cl)c1Cl 948181 NFIGMQOOUUHSRP-HCGXMYGOSA-N 411.676 4.708 30 40 HJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1C 4349856 DDPWWIBTNDCTIR-HSZRJFAPSA-N 402.494 4.610 30 40 HJEB CCOc1cc(/C=C2\S/C(=N\c3ccc(CC)cc3)NC2=O)cc(Cl)c1O 6351047 VGZMHKHVBUGAPG-BOPFTXTBSA-N 402.903 4.898 30 40 HJEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Br 59105842 ATBUYZAGGFWXBV-MHWRWJLKSA-N 421.291 4.879 30 40 HJEB CNC(=O)[C@@H]1S/C(=N/c2ccc(Cl)c(Cl)c2)N(Cc2ccccc2)N=C1C 105025400 KUDDRDRYYGGSLT-XKAFOEQXSA-N 421.353 4.720 30 40 HJEB Cn1c(=O)n(C)c2cc(/C=N/c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)ccc21 409090601 MGUNVNMMGPBORW-VSRRSJTHSA-N 406.555 4.712 30 40 HJEB CC(=O)N(c1nc(/C=C/C(=O)c2ccc(N(C)C)cc2)cs1)c1ccccc1F 7586686 XYTZXKTUVFUALF-JLHYYAGUSA-N 409.486 4.929 30 40 HJEB COC(=O)Cn1c(C)c(/C=N/NCc2c(Cl)cccc2Cl)c2ccccc21 9197868 ATUFYYBCWUTRJX-AUEPDCJTSA-N 404.297 4.553 30 40 HJEB Cc1cccc(CN2c3ccccc3C(=O)/C(=C\Nc3ccccc3F)S2(=O)=O)c1 20132785 NBOODHXJJQOHCE-HYARGMPZSA-N 422.481 4.620 30 40 HJEB COc1ccc(CCNc2nc(-c3ccco3)c3c(c2C#N)CCCC3)cc1OC 20591022 LXWPEKHQONWBJF-UHFFFAOYSA-N 403.482 4.764 30 40 HJEB CCCCCCCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 104303516 IDGIKJLJVKXEEM-PGMHBOJBSA-N 422.525 4.663 30 40 HJEB CCOc1ccc2nc3c(cc2c1)CN(CCCO)/C(=N\c1cccc(OC)c1)S3 4858487 YIMJWDUVAYGYEW-WCWDXBQESA-N 423.538 4.620 30 40 HJEB Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccco2)c2cc(Cl)ccc21 13838168 WXQIBAFKVXDFFJ-HBRDYDSTSA-N 421.880 4.648 30 40 HJEB COc1ccc(C(=O)/C=C/c2csc(N(C(C)=O)c3ccc(OC)cc3)n2)cc1 14197009 PFJJRSZNHHPHKI-AWNIVKPZSA-N 408.479 4.741 30 40 HJEB Cc1ccc(C/N=C/c2c(NCc3ccc(C)cc3)nc3ccc(C)cn3c2=O)cc1 18081794 KTZILIGWXXHNJW-JVWAILMASA-N 410.521 4.851 30 40 HJEB C=CCSc1nc2cc(-c3ccc(OC)cc3)sc2c(=O)n1Cc1cccnc1 19797163 FCYAWIGTZCCBMQ-UHFFFAOYSA-N 421.547 4.855 30 40 HJEB N#Cc1cccc(C(=O)Nc2nc3cc(C(F)(F)F)ccc3n2Cc2ccco2)c1 23077890 QRRIGGPMRVDCCK-UHFFFAOYSA-N 410.355 4.820 30 40 HJEB Cc1ccc([C@@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCCCCC2)cc1 35673069 RAUNBZHCDOUSNI-JOCHJYFZSA-N 401.514 4.946 30 40 HJEB Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 100136886 XSHISFCRIYNALH-MRJHHRETSA-N 414.417 4.530 30 40 HJEB CCC(=O)c1ccc(OC[C@@H](O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1 102809076 LKVXBKQOJJTMJG-QFIPXVFZSA-N 401.462 4.637 30 40 HJEB COc1ccc(C/N=C\c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)cc1 408813059 DMVBTTYUWXEVIK-MYYYXRDXSA-N 405.450 4.600 30 40 HJEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(O)cc4)c3C)S2)cc1 408963829 PNUROVGZELCRIM-FYJGNVAPSA-N 403.507 5.000 30 40 HJEB COCc1cc(C)nc(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)c1C#N 983478 OZSWZCXTMOMCJH-UHFFFAOYSA-N 424.551 4.571 30 40 HJEB C=C(C)CSc1nnc2c3c4c(sc3nc(SC)n12)CO[C@@H](C(C)C)C4 1241851 RMDCWUIGQPFGAJ-GFCCVEGCSA-N 406.602 4.826 30 40 HJEB CCc1nc(SCC(=O)Nc2cc(Cl)ccc2OC)c(C#N)c2c1CCCC2 1471218 SQVOSOOGYJTTQV-UHFFFAOYSA-N 415.946 4.787 30 40 HJEB CC1=C(C(=O)N2CCCCC2)[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 3099864 HSKBOZZSLFIFLS-NRFANRHFSA-N 412.961 4.957 30 40 HJEB C=CCn1c(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)nnc1-c1cccc(C)c1 12551067 KVCZSMGIJDUYBT-UHFFFAOYSA-N 423.929 4.622 30 40 HJEB O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cc(F)cc(F)c1)n1ncnc1N2 18222419 YSYVWXUWTCHSJG-FKIZINRSSA-N 412.827 4.625 30 40 HJEB C=C1C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]2[C@@H](OC(=O)C(C)(C)CC)C1 67665409 WDTQWJUBUXHODX-SNBDIYFMSA-N 416.558 4.506 30 40 HJEB in-vitro CC(C)(C)OC(=O)N1CCN(C(=O)Nc2sc3ccccc3c2Cl)[C@H](C#N)C1 79100333 FYAKIWGCLAUMMQ-GFCCVEGCSA-N 420.922 4.531 30 40 HJEB CCCCCCC[C@@]1(C)NC(=O)N(Nc2ncnc3sc4c(c23)CCCC4)C1=O 102365663 CJOIEPBMZVOZHC-OAQYLSRUSA-N 415.563 4.568 30 40 HJEB C=CCOc1c(Br)cc(CNc2ccc([N+](=O)[O-])cc2)cc1OCC 408612193 UVDFIGNRIONAPQ-UHFFFAOYSA-N 407.264 4.933 30 40 HJEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)C1=O 408917647 ZCVCCAWWWREZOI-XDHOZWIPSA-N 413.882 4.597 30 40 HJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(F)cc1 409309429 HCKGKLGPVMFJDN-UHFFFAOYSA-N 402.267 4.523 30 40 HJEB c1cncc(C/N=C2/NCCCCCCOc3ccccc3Oc3ncccc32)c1 643570540 ITGYBCGXMJGBJR-UHFFFAOYSA-N 402.498 4.758 30 40 HJEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2OC)C[C@@H]1c1ccc(F)c(Cl)c1 1554503302 XYULVAXKSJSLBJ-IERDGZPVSA-N 402.849 4.807 30 40 HJEB CC(C)CC(=O)O/N=C1\C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21 1397266 BMEPGYHHSKKUBU-PLRJNAJWSA-N 404.388 4.546 30 40 HJEB CCC[C@@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1ccc(Cl)cc1 6599548 HOLRDCJYLRPMKW-MGPLVRAMSA-N 410.827 4.999 30 40 HJEB CN/C(S)=N/N=C/c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 6792469 HSVRPACEBWWONJ-OINMWHHXSA-N 413.550 4.881 30 40 HJEB C[C@H](Sc1nc2ccccc2n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 7093808 OKBVRKCSMOJHNL-ZDUSSCGKSA-N 410.568 4.895 30 40 HJEB N#CCCN(C(=O)CN1CCC(c2nc3ccccc3s2)CC1)c1ccccc1F 8202360 WISKXECBFFCYPR-UHFFFAOYSA-N 422.529 4.562 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccccc2F)no1 9375002 CPDYOGWQCMSLJX-FQEVSTJZSA-N 418.380 4.651 30 40 HJEB Oc1ccc(/C=N/n2c(-c3ccco3)cs/c2=N\c2ccc(F)cc2F)c(O)c1 12564287 UNBKDZKOUJPUIT-TTZSNKELSA-N 413.405 4.614 30 40 HJEB O=C1[C@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1c1ccccc1 13142524 MTDMAWSCZVQSDE-LPNGOHTBSA-N 403.463 4.974 30 40 HJEB CC1(C)O[C@]12C(=O)N(c1c(Cl)cc(Cl)cc1Cl)N=C2Nc1ccccc1 16577337 ZBAAFWKBXKPAGZ-GOSISDBHSA-N 410.688 4.967 30 40 HJEB C[C@@H]1C[C@@H](C)CN(Cc2c(O)ccc3c2O/C(=C/c2cn(C)c4ccccc24)C3=O)C1 20625344 IHGLGZSYDZUANB-QNOMYKJPSA-N 416.521 4.978 30 40 HJEB C=CCN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 224774259 RIWPULOSTQZLJW-UHFFFAOYSA-N 401.271 4.591 30 40 HJEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1O 408777185 WCXNTRIKRBIXAC-CBIIRDDDSA-N 410.539 4.681 30 40 HJEB CC(=O)Oc1cccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1 408852917 XGDYCEVPRGULBF-MXAYSNPKSA-N 422.506 4.826 30 40 HJEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N\c3ccccc3C(=O)OC)c2C)c1 408966398 MOBQMDOYECWKKD-MYYYXRDXSA-N 404.466 4.808 30 40 HJEB Fc1ccc(COc2ccccc2/C=N/n2c(S)nnc2-c2ccccc2)cc1 409055727 AQCQJALNDFUQLK-ZVHZXABRSA-N 404.470 4.834 30 40 HJEB CC1(C)SC(=S)N(/N=C/c2ccco2)[C@H]1N(O)C(=O)Nc1ccc(Cl)cc1 1055050 VGABBJFDTZJZDX-FVOVHSBVSA-N 424.935 4.629 30 40 HJEB Cc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(C)c1 3112624 BIJLNNAZKDTPLV-HYARGMPZSA-N 410.451 4.730 30 40 HJEB COc1ccnc(-n2cccc2/C=N/OCc2c(Cl)cccc2Cl)c1C#N 4024997 VLMVTHNASXDMJK-BHGWPJFGSA-N 401.253 4.610 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3cccc(Cl)c3)nn1[C@H]2c1cccc(O)c1 4279873 GKAMSKIZCAFNCG-FQEVSTJZSA-N 420.900 4.962 30 40 HJEB N#Cc1ccccc1CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 6473823 QVXJOELZMHBSID-UHFFFAOYSA-N 401.466 4.748 30 40 HJEB CCN(CC)C(=O)c1c(C)nc(SCc2cc(C)on2)c(C#N)c1-c1ccco1 8941015 DZJFEDIGHXCEDS-UHFFFAOYSA-N 410.499 4.592 30 40 HJEB C#CCOC(=O)/C=C/c1ccc(-c2ccc(Br)cc2Br)o1 73638350 BYOCWVQQLUSVER-VMPITWQZSA-N 410.061 4.661 30 40 HJEB FC1(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C1(F)F 97972141 NLQOEOVORMKOIY-JCYAYHJZSA-N 412.067 4.877 30 40 HJEB CS/C(=N\C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)OC(C)C 102965621 GITMGQLFTCGGLU-QGVRROHPSA-N 410.948 4.620 30 40 HJEB Cc1ccc(C)c(NC(=O)C(=O)[C@H]2C(=O)C3=C(CC2(C)C)Nc2ccccc2S3)c1 102970544 BSSVDPAGLPDRAK-LJQANCHMSA-N 420.534 4.856 30 40 HJEB C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)C(C)C)CC1 257337058 YREVGTSKSGZDNE-UHFFFAOYSA-N 410.583 4.525 30 40 HJEB Cc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)cc1C 408781883 CRGTWNGVNXBBHU-DHRITJCHSA-N 403.482 4.519 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC)c(Cl)c1 408841027 FDMWGVDXHDLETF-FQEVSTJZSA-N 423.896 4.870 30 40 HJEB Cc1cc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)ccc1Br 409104455 IUOHHJPJQRJOGU-REZTVBANSA-N 414.053 4.884 30 40 HJEB CSc1ccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 1427401 BBDUJVKLHWTFJZ-UYAOXDASSA-N 406.551 4.602 30 40 HJEB C=CCn1c(/N=C(O)/C=C/c2cccc([N+](=O)[O-])c2)c(C(=O)OCC)sc1=S 3193257 PECIZVAMSMUWQJ-CMDGGOBGSA-N 419.484 4.851 30 40 HJEB Cc1ccc(N2C(=O)C[C@H](c3ccc4c(c3)OCO4)C3=C2CC(C)(C)CC3=O)cc1 4944858 LHMNUFFNPQKAQF-GOSISDBHSA-N 403.478 4.887 30 40 HJEB CCCCC1(NN=C2CCCCC2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O 5782278 APBRIQOGDHBPMH-UHFFFAOYSA-N 418.541 4.820 30 40 HJEB C=CCn1c(C)cc(C(=O)CSc2nnc([C@H](C)Oc3ccc(F)cc3)o2)c1C 6374568 SCEXTDZIKZDTGP-HNNXBMFYSA-N 415.490 4.928 30 40 HJEB COc1ccccc1OCC(=O)Nc1oc(-c2ccco2)c(-c2ccco2)c1C#N 13629399 VTHQWIXQLJZKKH-UHFFFAOYSA-N 404.378 4.697 30 40 HJEB C/C(=N/OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccc2c(c1)OCCO2 38198438 UZQMGPYOAYWVFA-BWAHOGKJSA-N 414.546 4.692 30 40 HJEB O=C1Nc2ccc(F)cc2/C1=C1/S/C(=N/c2ccccc2)N(c2ccccc2)C1=O 101972128 QCWYHWFOGKQAHG-JDQBESMRSA-N 415.449 4.957 30 40 HJEB CN(C)/C=N/C(=O)[C@@H](c1ccc(Cl)cc1)c1ccc(C(=O)c2ccccc2)cc1 3133323 VIEXPEQJLZCPJZ-XDEFOSFOSA-N 404.897 4.819 30 40 HJEB C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3cc(Cl)ccc3OC)ccc21 8958743 MIRAEWMFBWYIIV-UHFFFAOYSA-N 414.889 4.539 30 40 HJEB C=CCn1c(=S)[nH]c2cc(C(=O)Nc3cc(C(C)(C)C)ccc3O)ccc2c1=O 12607402 HTAOILFPGANRNE-UHFFFAOYSA-N 409.511 4.500 30 40 HJEB Cc1sc(NC(=O)c2cc(I)ccc2Cl)c(C#N)c1C 17090858 JVFYAUXTGLYSMQ-UHFFFAOYSA-N 416.671 4.747 30 40 HJEB Cc1cccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)c1 20575598 RNUSZZPQICWJJF-UYRXBGFRSA-N 410.520 4.543 30 40 HJEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2ccc(Cl)cc2Cl)c1 38175676 VZVCDURJJJBIJX-UBKPWBPPSA-N 405.035 4.816 30 40 HJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(C)c(C)c3)C(C)=C2C(=O)OC)cc1 408995962 CEBPXKJADARGPJ-JCMHNJIXSA-N 403.478 4.745 30 40 HJEB CCOC(=O)c1c(/N=C/c2cc(Cl)cc(Cl)c2O)sc2c1CCN(C)C2 1308770 AYKCAUXLMWXXDT-ODCIPOBUSA-N 413.326 4.676 30 40 HJEB CN(C)Cc1cc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)cc(CN(C)C)c1O 6437181 UASUITUPEOOXOJ-VMPITWQZSA-N 407.341 4.718 30 40 HJEB CCn1cc(/C=C2/Oc3c(ccc(OC(=O)N(C)C)c3C)C2=O)c2cc(OC)ccc21 9422475 XHZIAELKMPQLML-SRZZPIQSSA-N 420.465 4.655 30 40 HJEB CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4ccncc4)c3C)S2)cc1 35087002 KLFDADYRWULQQS-KGENOOAVSA-N 418.522 4.779 30 40 HJEB COc1cc2cc(C#N)c(SCC(=O)Nc3ccccc3Cl)nc2cc1OC 35288607 IVFHBYHLAVJAMA-UHFFFAOYSA-N 413.886 4.508 30 40 HJEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccncc1)c1ccc(Cl)cc1 55195613 YMGCXYXRPGGKIE-NWJFTTBMSA-N 404.901 4.502 30 40 HJEB COc1ccc(CC/N=C/c2cccn2-c2sc3c(c2C#N)CCCC3)cc1OC 100308747 IVFJLJMYSXSSPH-WGOQTCKBSA-N 419.550 4.968 30 40 HJEB O=C(O)c1ccc(/N=C2\S[C@H](Cc3ccccc3)C(=O)N2[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 100903748 IQRZUYROAKIOPI-XTJOZULTSA-N 420.534 4.748 30 40 HJEB C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 106688177 PZKSCJZKLXLRTC-UNOMPAQXSA-N 413.882 4.597 30 40 HJEB O=C1/C(=N\Nc2cccc(Cl)c2Cl)c2cc(Cl)ccc2N1C1CSC1 223739268 LAEPQXPHQDWWFC-JWGURIENSA-N 412.729 4.925 30 40 HJEB COc1cc(C(=O)O/N=C(/Cc2ccccc2)c2cccs2)cc(OC)c1OC 409052651 VGHYALHCNRZNCX-QJOMJCCJSA-N 411.479 4.578 30 40 HJEB COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br 409099619 RJGCELDRTOSHGB-DNTJNYDQSA-N 418.169 4.831 30 40 HJEB Cc1ccc(COc2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)Nc4ncnn43)cc2)cc1 956301 TWYRXMISDOKGKQ-HSZRJFAPSA-N 414.509 4.824 30 40 HJEB COc1ccc(-c2nc3ccc(/N=C/c4cc5c(cc4[N+](=O)[O-])OCO5)cc3o2)cc1 1433895 VRHYKYAVVWPOFQ-FOKLQQMPSA-N 417.377 4.891 30 40 HJEB CN(CC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1ccc(Cl)cc1Cl 3385118 XILLUIFWTNQXDA-UHFFFAOYSA-N 408.354 4.876 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2SC)nnc1-c1ccccc1F 4519837 ZSTSFBPGABFSEZ-UHFFFAOYSA-N 414.531 4.723 30 40 HJEB C/C(=N/Nc1nc(-c2ccc(Br)cc2)cs1)c1cc(O)ccc1O 5909552 CPYMWWTVBDYVSA-JMIUGGIZSA-N 404.289 4.820 30 40 HJEB COc1cc(/C=C/C(=O)c2ccc(OC(F)F)c(OC)c2)ccc1OC(F)F 7699302 IAFSSWHBZZAREX-ZZXKWVIFSA-N 400.324 4.803 30 40 HJEB COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3onc(C)c32)cc1OC 13570700 KRQFQYVBHBSDDZ-GAJHUEQPSA-N 416.477 4.958 30 40 HJEB CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 19315118 AOTAPFQWUZIGPJ-NRFANRHFSA-N 424.497 4.685 30 40 HJEB CC(=O)c1c(C)nc2sc3c(C)c(C#N)c(N)nc3c2c1-c1ccc([N+](=O)[O-])cc1 20188390 GFCUOFTVFPEXLW-UHFFFAOYSA-N 417.450 4.693 30 40 HJEB C[C@@H]1CN(C(=O)CCN2CCSC2=O)/C(=N/c2ccc(Cl)c(Cl)c2)S1 32784637 UBEMGDNILJGCQC-AXSZXEJASA-N 418.371 4.504 30 40 HJEB CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC(=O)C(O)=C1O 100047699 QAQJMLQRFWZOBN-DYESRHJHSA-N 414.539 4.625 30 40 HJEB endogenous,in-man CCCC(NCCc1ccc(OCC)c(OCC)c1)=C1C(=O)CC(C)(C)CC1=O 100140045 MCMPJAAXAKSHQM-UHFFFAOYSA-N 401.547 4.629 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(C)cc2)cc1 102579898 KFQGWHJLLWLUSI-NXLSWJSLSA-N 411.501 4.968 30 40 HJEB O=C1/C(=C/c2ccc(Sc3nnnn3-c3ccccc3)o2)Sc2ccccc21 408993125 UQTGCNKGWFAKJY-ATVHPVEESA-N 404.476 4.736 30 40 HJEB COc1cccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1OC 409082499 MIRTVPPPWOPXOU-MXAYSNPKSA-N 424.522 4.918 30 40 HJEB Cc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)s1 409285914 PEXUTDRXMOZYOA-UHFFFAOYSA-N 404.333 4.709 30 40 HJEB CCOc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(OCC)c1 6155575 IPGCAYQEGJEFMB-YZSQISJMSA-N 413.477 4.743 30 40 HJEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCCC(C)C)cc1C 32828711 ZXFCLFBGPVAECY-NRFANRHFSA-N 422.554 4.743 30 40 HJEB O=C1/C(=C/c2cccnc2)Oc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc21 33513990 OOXOQADWONEONB-UUASQNMZSA-N 419.305 4.972 30 40 HJEB N#Cc1c(Oc2ccc([N+](=O)[O-])cc2)ccc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cc1 95676933 RNTWPQGETFWGRY-UHFFFAOYSA-N 422.309 4.867 30 40 HJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)cc2)cc1 102865504 SERPTTUKWCXHER-YDJIHCHBSA-N 423.852 4.564 30 40 HJEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OCC 408594181 GTKVMXJDMNADCP-WSDLNYQXSA-N 403.276 4.669 30 40 HJEB Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1cccc([N+](=O)[O-])c1 408776811 ZNGJUZNRXHMXFM-LFVJCYFKSA-N 404.470 4.590 30 40 HJEB C=CCSc1nnc2n(C3CCCCC3)c(=O)c3c4c(sc3n12)CCCC4 2266302 KYSUNNLBNRHTDS-UHFFFAOYSA-N 400.573 4.768 30 40 HJEB CN(Cc1ccccc1)C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N 3234547 FDHWRVCKUHZAGH-UHFFFAOYSA-N 416.502 4.525 30 40 HJEB COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@H]21)[C@H]1C(=O)C=CC(=O)[C@@H]13 4028727 UOJAWWVICMBLAC-PLKZMFRISA-N 424.581 4.925 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C(C)C)cc2)cc1 5446182 UAOSDEPZQDPXRW-JTHBVZDNSA-N 419.521 4.876 30 40 HJEB C=CCn1c(S[C@H](C#N)Cc2ccc(C)cc2)nnc1[C@@H]1COc2ccccc2O1 6850921 AAFKQKSJJDONHU-RXVVDRJESA-N 418.522 4.512 30 40 HJEB Cc1ccc(C(=O)COC(=O)CCSc2nc(-c3ccccc3)ccc2C#N)cc1 13579602 GDOUSJZCFJJXTJ-UHFFFAOYSA-N 416.502 4.837 30 40 HJEB COc1cc(Br)cc(/C=N/c2ccc(NC(=O)c3ccco3)cc2)c1O 16194963 XDPYRNZRTOVMQV-SRZZPIQSSA-N 415.243 4.759 30 40 HJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](C)CC2=O)N1 26456692 OPZQYZBSSBYJKN-PEBXRYMYSA-N 421.928 4.896 30 40 HJEB O=C(Nc1sc(N/N=C\c2cccc(O)c2)nc1-c1cccs1)c1ccco1 32694302 OURPPZBYWVABSX-JAIQZWGSSA-N 410.480 4.869 30 40 HJEB O=C(OCC(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 169795667 MLZPLJFYSRLRLA-UHFFFAOYSA-N 408.110 4.508 30 40 HJEB C#CCOC(=O)/C=C/c1ccc(OCc2cccc(Br)c2)c(Cl)c1 226334560 PIKMDVZXWVCRQN-VQHVLOKHSA-N 405.675 4.871 30 40 HJEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc(OC)c1OC 408877169 QMIHCGDCALXKOK-YVLHZVERSA-N 418.902 4.566 30 40 HJEB CCN(CC)c1ccc(-n2c(C)cc(/C=N/Nc3ncccc3[N+](=O)[O-])c2C)cc1 409108653 XZVOWAZYZWXHMA-BUVRLJJBSA-N 406.490 4.690 30 40 HJEB COc1cccc(/C=N/c2ccc(Br)c(Cl)c2)c1O[C@@H](C)C(=O)O 409239850 QXPZVQHQGXVGKZ-YPZZKDGISA-N 412.667 4.714 30 40 HJEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(F)cc1)c1cccs1 1068115 VDPYSWFUAYKLLP-HXUWFJFHSA-N 407.466 4.708 30 40 HJEB CCN(CC)C(=O)CSc1nc(C)c(C(C)=O)c(-c2c[nH]c3ccccc23)c1C#N 1097290 IGXQYMLBPSHKFQ-UHFFFAOYSA-N 420.538 4.573 30 40 HJEB CN(C)Cc1cc(/C=C\C(=O)c2ccc(Cl)c(Cl)c2)cc(CN(C)C)c1O 5843065 UASUITUPEOOXOJ-YVMONPNESA-N 407.341 4.718 30 40 HJEB COc1ccc(NC(=O)[C@@H](Oc2ccc(C#N)cc2OC)c2ccccc2)cc1Cl 13165190 GJBODZONEFLJGE-QFIPXVFZSA-N 422.868 4.988 30 40 HJEB O=C(Oc1ccc(/C=N/Nc2nc3ccccc3s2)cc1)c1cccc([N+](=O)[O-])c1 13302634 PCPGVOXPOKHSDD-LPYMAVHISA-N 418.434 4.870 30 40 HJEB Cc1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1 13758610 QXLXXVZNTNTIIG-UHFFFAOYSA-O 401.317 4.643 30 40 HJEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)c1 102568333 AINUHYORMRXCIQ-YDJIHCHBSA-N 423.852 4.564 30 40 HJEB C=CCC1(O)[C@@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]1C 4819853 LDHOBSYIOMEWGH-OTZYSICVSA-N 407.602 4.784 30 40 HJEB C#CCOc1c(Br)cc(/C=N/NCc2ccc(Cl)cc2)cc1OCC 10119115 NJNNMDOCGYNZTN-YDZHTSKRSA-N 421.722 4.637 30 40 HJEB O=[N+]([O-])c1ccc(N/N=C/c2cccc3c(Br)cccc23)c([N+](=O)[O-])c1 13402745 OKEITQVQQASTMF-VXLYETTFSA-N 415.203 4.865 30 40 HJEB C=CCn1c(SCc2ccc(F)cc2)nnc(Nc2ccccc2Cl)c1=O 28538779 UMVDRWTUSLXPKF-UHFFFAOYSA-N 402.882 4.653 30 40 HJEB CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 59433356 LTDNKSWNPMVSCE-PGAZUGQPSA-N 404.469 4.519 30 40 HJEB Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1 100822221 LCGOLHKLWOZZSZ-CLCOLTQESA-N 422.531 4.735 30 40 HJEB COc1ccc(/C=C2\SC(=Nc3ccc(C)c(C)c3)NC2=O)cc1Br 408729641 HMVBJYYTGSSZCP-YVLHZVERSA-N 417.328 4.966 30 40 HJEB COc1c(Br)cc(Br)cc1/C=N/c1ccc([N+](=O)[O-])cc1 409045595 ZRZCPVWBIBPSFD-CAOOACKPSA-N 414.053 4.879 30 40 HJEB CCCCn1cc(CN2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c(C)n1 585295389 XRDALDMZUNJUSB-QHCPKHFHSA-N 415.545 4.734 30 40 HJEB CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 937262 VHZHUMRQUOZCHB-ZBEGNZNMSA-N 415.946 4.878 30 40 HJEB COc1ccc(C(=O)/C=C/c2cc3cc(OC)c(OC)cc3nc2Cl)cc1OC 4042027 PKZBJQWTCHDPCK-FNORWQNLSA-N 413.857 4.819 30 40 HJEB biogenic COCc1cc(C)nc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)c1C#N 4620698 QZXQRZDLPFTLEP-MZJWZYIUSA-N 409.493 4.857 30 40 HJEB Cc1ccc(C)c(NC(=O)C[C@H]2S/C(=N/c3cc(Cl)ccc3C)N(C)C2=O)c1 4691179 MBVROWXVDDYBQC-JQBIEYAESA-N 415.946 4.855 30 40 HJEB CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1cn(CC)c3ccc(OC)cc13)C2=O 28182790 YUVCHTLMUHXDEE-FMCGGJTJSA-N 420.509 4.833 30 40 HJEB N#C[C@@H](C(=O)CSc1nnc(C2CC2)n1C1CC1)c1nc(-c2ccccc2)cs1 32860300 XFXLZTXEKZDGAS-INIZCTEOSA-N 421.551 4.582 30 40 HJEB COc1ccc(/C=N/N=C2\S[C@@H](C)C(=O)N2Cc2cccc3ccccc23)cc1 51366783 VWXCDUOXEPICLJ-HDKOPHNOSA-N 403.507 4.702 30 40 HJEB CCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 102859914 GPKOCADLLARVFW-AGGMBTAESA-N 422.481 4.905 30 40 HJEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2C)C3=O)cc1OC 2107346 HWYNICMMNAYVIT-FMCGGJTJSA-N 416.429 4.848 30 40 HJEB biogenic C=CCNC(=S)N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 4083385 LINJPABDUPOLQB-BHGWPJFGSA-N 417.365 4.980 30 40 HJEB N#Cc1ccc(Cc2cnc(NC(=O)c3cc(F)ccc3Br)s2)cc1 12767199 AFJNQQQOTBXUDM-UHFFFAOYSA-N 416.275 4.759 30 40 HJEB CCOc1ccc(-c2nnc(SCc3c(C#N)c(C)nn3-c3ccccc3)o2)cc1 14242708 UIZHEQLZQJDBHR-UHFFFAOYSA-N 417.494 4.793 30 40 HJEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(OC)c1OC 15008590 ZKXNCCOEQMSJNJ-UNOMPAQXSA-N 413.470 4.808 30 40 HJEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1ccncc1 409107175 VNUPRZVNZVLWMN-BHGWPJFGSA-N 403.364 4.862 30 40 HJEB CCC[C@H]1S/C(=N\N=C\c2ccc(C)cc2C)N(Cc2ccc(OC)cc2)C1=O 2399410 OGAWVTFXORJNEL-VTCXCXIKSA-N 409.555 4.946 30 40 HJEB CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 6720444 WFJDMTOYHCNXEZ-OAQYLSRUSA-N 411.299 4.976 30 40 HJEB O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 9329693 FPTKWIRNNHHAPI-HXUWFJFHSA-N 418.380 4.517 30 40 HJEB C=CCN(c1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1)S(C)(=O)=O 9356062 JBVRQZKDNQJQNY-UHFFFAOYSA-N 422.506 4.683 30 40 HJEB CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2 16807388 FMTWAZKPGRNERF-INIZCTEOSA-N 413.518 4.612 30 40 HJEB O/C(=N\c1cccc(OC[C@H]2CCCO2)c1)C1CCN(/C(O)=N/c2ccccc2)CC1 82112855 OAJJFTWRZAMMMZ-JOCHJYFZSA-N 423.513 4.790 30 40 HJEB C#C[C@@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](OC(C)=O)CC[C@H]34)[C@@]2(C)C[C@H]1OC(C)=O 253617086 BANSTEIUNHFJQD-IBSZLKRGSA-N 400.559 4.752 30 40 HJEB CCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O 2062807 NZQWZNRMVHKQEU-UHFFFAOYSA-N 410.426 4.523 30 40 HJEB O=C1N/C(=N/c2ccccc2)S/C1=C\c1cc(Br)cc(Cl)c1O 5556967 SOXPHOKNVXFKFW-QPEQYQDCSA-N 409.692 4.700 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)no1 5800511 MMDJUAMHDDYLIK-SFHVURJKSA-N 412.804 4.558 30 40 HJEB COc1cccc(-n2c(S[C@@H](C)C#N)nc3sc4c(c3c2=O)CCCCC4)c1 6585242 BJABKNJEWHKSCV-ZDUSSCGKSA-N 411.552 4.729 30 40 HJEB COc1ccc(C(=O)/C(=C(/S)Nc2ccc(C)cc2)[n+]2cccc(C)c2)cc1OC 15978435 BMNJHKMPRAQPSL-UHFFFAOYSA-O 421.542 4.659 30 40 HJEB CCc1ccccc1N/N=C1/C(=O)N(c2ccccc2C)N=C1c1ccc(OC)cc1 18192726 BHDQXWCLJAMIRR-SOYKGTTHSA-N 412.493 4.785 30 40 HJEB N#CCc1ccc(NC(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)cc1 38849851 UVJWDJQKCAHYJR-KRWDZBQOSA-N 402.325 4.910 30 40 HJEB CCc1n[nH]c(=S)n1/N=C/c1ccc(OCc2ccccc2)c(Br)c1 45925819 WEVZKHGIRQYLHW-RGVLZGJSSA-N 417.332 4.727 30 40 HJEB CC1CCN(c2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2[N+](=O)[O-])CC1 57313462 GWGTZDBZVCKQSO-UHFFFAOYSA-N 424.526 4.895 30 40 HJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102707082 ASPHLRNLKBRIFK-WOOAAIBNSA-N 408.841 4.571 30 40 HJEB CCO/C=N/c1c(C(=O)OCC)c2nc3ccccc3nc2n1Cc1ccccc1 102931987 HWVNAQGPSPVUOQ-BUVRLJJBSA-N 402.454 4.506 30 40 HJEB CCCOc1ccccc1/C=C1/S/C(=N\c2ccc(C(=O)O)cc2)N(CC)C1=O 210530869 PTXPIRQJAQYRGS-XGHAMVSDSA-N 410.495 4.798 30 40 HJEB C=CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1 224710942 PCPRACWVULHDJC-UHFFFAOYSA-N 400.725 4.792 30 40 HJEB CC1(C)SC(=S)N(/N=C/c2ccccc2F)[C@H]1N(O)C(=O)Nc1ccccc1 4795000 HVNVNQRRAFMDLP-GKXUUXLPSA-N 418.519 4.521 30 40 HJEB COc1ccc([C@H]2CC(=O)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)c(OC)c1 4944929 QWEILWBAFRWUNE-GOSISDBHSA-N 411.885 4.885 30 40 HJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)cc1C 5601551 PYFUITVHLRHSSO-QGZVFWFLSA-N 401.919 4.513 30 40 HJEB Cc1c(C#N)c(NC(=O)CN(C)[C@H]2CCCc3ccccc32)n(Cc2ccco2)c1C 7454401 DZQMPFOOJYWJLQ-QHCPKHFHSA-N 416.525 4.566 30 40 HJEB CCOc1ccc([C@H]2C3=C(C[C@@H](c4ccc(C)cc4)CC3=O)Nc3nc(C)nn32)cc1 8559228 MGZOPKKARNUDBS-DVECYGJZSA-N 414.509 4.709 30 40 HJEB COc1ccc(SCc2nc3scc(-c4ccccc4)c3c(=O)n2CC#N)cc1 9245690 VDJDLADDCMEWCG-UHFFFAOYSA-N 419.531 4.949 30 40 HJEB C[C@H]1CN(c2oc(-c3ccc(COc4ccc(Cl)cc4)o3)nc2C#N)C[C@H](C)O1 12418907 SEMHRJDSIHDTMZ-KBPBESRZSA-N 413.861 4.652 30 40 HJEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NC2CCCCC2)cc1 32828674 QGOJQFIUSJMKJW-NRFANRHFSA-N 420.538 4.721 30 40 HJEB C=CCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc2ccccc2c1 225067580 IJHPBXOIXARMQQ-UHFFFAOYSA-N 417.914 4.892 30 40 HJEB C#CCOc1c(I)cc(CNc2cccc(C)c2C)cc1OC 409114792 QIIYEUIHRJFWBB-UHFFFAOYSA-N 421.278 4.541 30 40 HJEB FC(F)(F)c1ccccc1-c1ccc(/C=N/NC(=S)NCc2ccccc2)o1 409202171 PQUMFCJBTQIWMM-DHRITJCHSA-N 403.429 4.964 30 40 HJEB CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc([N+](=O)[O-])cc(OCC)c2O)c1 6263828 QEHGDXAJPNUTIL-SRZZPIQSSA-N 405.838 4.842 30 40 HJEB COc1ccc(C(=O)Nc2cccc(/C=C/C(=O)c3ccc4c(c3)OCCO4)c2)cc1 7777589 ZBXQQORHWBTHFF-VZUCSPMQSA-N 415.445 4.615 30 40 HJEB Cc1c(C#N)c(NC(=O)CSc2nc3ccccc3[nH]2)n(Cc2ccccc2)c1C 8457846 LFVUWCLLOJEZAC-UHFFFAOYSA-N 415.522 4.632 30 40 HJEB Clc1cccc(Cl)c1CN/N=C/c1ccccc1I 9195769 RPQJZKFBAZNXDI-QGMBQPNBSA-N 405.066 4.722 30 40 HJEB Cc1cc(Br)cc2c1NC(=O)/C2=N\c1ccc(C(=O)OCC(C)C)cc1 9425927 SWEBHQPIIZGNOO-UHFFFAOYSA-N 415.287 4.643 30 40 HJEB COc1cc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccco3)C2=O)ccc1O 15013521 ANKWDABKOSWRJJ-SAPPFYIZSA-N 406.463 4.798 30 40 HJEB CCOC(=O)/C(=C/c1cccnc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1 33400765 MSNVTPVXNQSCLH-XDHOZWIPSA-N 420.490 4.919 30 40 HJEB C=CCOc1c(CN(Cc2ccncc2)C2CC(C)(C)NC(C)(C)C2)cccc1OC 36740563 GCVKXFGWSXTLKQ-UHFFFAOYSA-N 423.601 4.966 30 40 HJEB N#Cc1c(NC(=O)CN[C@H](c2ccc(F)cc2)c2cccs2)sc2c1CCC2 57281423 AIMVNAGALZCLLW-HXUWFJFHSA-N 411.527 4.627 30 40 HJEB CN(c1ccc(OCCCC(C)(C)C#N)cc1)S(=O)(=O)c1ccc(Cl)cc1 84325889 KOGMIXBRLLBVHL-UHFFFAOYSA-N 406.935 4.874 30 40 HJEB CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)C1=O 101661148 WRTJSHAZIMXELZ-AVRWGWEMSA-N 423.557 4.688 30 40 HJEB CCc1ccccc1/N=C1\S/C(=C/c2cc(Cl)c(O)c(OC)c2)C(=O)N1C 408916001 SVXRMIFYLRPLEJ-SLHJDRLVSA-N 402.903 4.850 30 40 HJEB CCN(CC)CC(C)(C)CN1CCC[C@@H]1c1csc(Nc2cc(C#N)ccn2)n1 585293827 ARPJCXXCRIUAOD-LJQANCHMSA-N 412.607 4.658 30 40 HJEB CC(C)CC(=O)O/N=C1\C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21 1397245 OJJNKXXGXUUFRR-NMWGTECJSA-N 405.281 4.834 30 40 HJEB C=CCn1c(C)cc(C(=O)COC(=O)c2cccc(OCc3ccccc3)c2)c1C 2622088 RLEDHEFIAWUXPC-UHFFFAOYSA-N 403.478 4.910 30 40 HJEB N#Cc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 5741133 VVLIKIUJJYPWFP-PCLIKHOPSA-N 406.453 4.676 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3cccnc3)nn1[C@@H]2c1ccc(Cl)cc1 6732402 DVJMQPKUSPYNHC-LJQANCHMSA-N 405.889 4.652 30 40 HJEB Cc1c(C#N)c(NC(=O)CN2CCC[C@H]3CCCC[C@@H]32)n(Cc2cccs2)c1C 8314517 BSOXWLWYVMBUAA-NQIIRXRSSA-N 410.587 4.680 30 40 HJEB Cc1cc(SCC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)n2c(nc3ccccc32)c1C#N 102281312 XDCVMRZSDQLXQB-VSZNYVQBSA-N 418.566 4.701 30 40 HJEB CCn1c(=O)c(/C=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)c(O)c2ccccc21 103506707 JPKSTYUOYIZRFM-ZVBGSRNCSA-N 406.225 4.693 30 40 HJEB Cc1cc(/C=N\c2ccc(O)c(C(=O)O)c2)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 408939211 IEXYQBGKPKNSJY-RMORIDSASA-N 412.829 4.600 30 40 HJEB O=S(=O)(Oc1ccc(Br)cc1/C=N/c1ccccc1)c1ccccc1 409210518 LBAZFAYTGQEFSX-KGENOOAVSA-N 416.296 4.967 30 40 HJEB COC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1 1409170 VPIIYIJSESGCSN-QHCPKHFHSA-N 418.493 4.636 30 40 HJEB COc1ccc(C(=O)/C=C/c2ccccc2OC(F)F)cc1CSCC(=O)O 5269440 REMKWEUTDRNRSF-SOFGYWHQSA-N 408.422 4.511 30 40 HJEB CCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(C)s1 5923849 GAGJHYDRNORHEY-INIZCTEOSA-N 415.584 4.843 30 40 HJEB CCC[C@@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@H]2c1ccc(Cl)cc1 6599523 HOLRDCJYLRPMKW-QFYYESIMSA-N 410.827 4.999 30 40 HJEB CCOC(=O)/C(C(=O)c1ccccc1)=C(/OC(=O)c1ccccc1)c1ccccc1 17420331 SWZRWIKPIWXZQZ-XTQSDGFTSA-N 400.430 4.701 30 40 HJEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2SCC(C)C)cc1 32828905 DDFZLADEHKUEFM-IBGZPJMESA-N 411.552 4.725 30 40 HJEB COc1cc(/C=N\c2cc(C(=O)O)ccc2C)ccc1OCc1ccc(C(=O)O)cc1 96483746 ZYBOJWKRMIMANV-MXAYSNPKSA-N 419.433 4.730 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(Cl)c(Cl)c1 408793953 QYQXOSOXYJPXJQ-KRWDZBQOSA-N 400.261 4.735 30 40 HJEB C=CCc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc(OC)c1O 409227602 QPRVPSJJTAXNAL-BBWXTVSKSA-N 412.486 4.892 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1 5500822 KCMDICNDNPZYNZ-UHFFFAOYSA-N 414.918 4.524 30 40 HJEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(Br)cc3)S2)cc1 6870406 UZIANVPNQCEPDH-WJDWOHSUSA-N 403.301 4.739 30 40 HJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@@H]32)cc1OC 19832533 UCJIQKLZPHMZRU-JTHBVZDNSA-N 415.489 4.746 30 40 HJEB CC(C)c1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)nc(N)c32)cc1 20673744 RMSPDWVOQWKUPV-FQEVSTJZSA-N 417.557 4.737 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C)c5C)CC4)[C@H]3C[C@@H]12 61992903 WYKBPXVYLIHAHZ-DZHCERKYSA-N 422.613 4.740 30 40 HJEB biogenic CCSC1(SCC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(Cl)cc3Cl)[C@]12C#N 100196540 OVSGKQRQAHUQGO-IMJJTQAJSA-N 411.383 4.641 30 40 HJEB Cc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)S2)cc1 408965773 LVWLECPXKOPFII-CPNJWEJPSA-N 404.451 4.586 30 40 HJEB COc1cccc(/C=N/c2ccc(C)cc2[N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1 409186412 BTUYWRBSXWWIKP-ZMOGYAJESA-N 420.421 4.940 30 40 HJEB C=CCOc1cc(N(C)C)ccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409401162 AKBZQJQQJAGNCV-UHFFFAOYSA-N 424.504 4.577 30 40 HJEB C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)OCCC(C)(C)O)C[C@H](O)C[C@H]1O 669679117 DTXXSJZBSTYZKE-FODGZNJRSA-N 418.618 4.694 30 40 HJEB CCc1ccc(/N=C2/S[C@H](CC(=O)Nc3cc(Cl)ccc3C)C(=O)N2C)cc1 4690444 NELHSPAQXCQLLP-QCLNCQLRSA-N 415.946 4.801 30 40 HJEB C=CCN1C[C@@H](c2nc3ccccc3n2CCCOc2c(C)cccc2C)CC1=O 4910396 HYWDXAWXRFBBMB-FQEVSTJZSA-N 403.526 4.624 30 40 HJEB C[C@H]1CCc2c(sc3ncn4nc(CO/N=C/c5ccc(Cl)cc5)nc4c23)C1 5346326 GYIULSYKBKNCKL-HBCQQBENSA-N 411.918 4.668 30 40 HJEB Cc1c(/C=N/c2ccccc2Br)c(O)n2c(nc3ccccc32)c1C#N 5800307 FGZPTIZRYIPCIK-FOKLQQMPSA-N 405.255 4.886 30 40 HJEB CSc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2 19960128 LOOOHNJIBUPXKB-KZULUSFZSA-N 412.902 4.662 30 40 HJEB CC[C@@H]1CCCCN1c1ccc2c(c1)CCCN2C(=O)Cc1cccc(OCC#N)c1 96011157 COQZQPHMWVEMGY-JOCHJYFZSA-N 417.553 4.880 30 40 HJEB CCOc1ccc(N/N=C2\C(=O)N(c3nc(-c4ccc(C)cc4)cs3)N=C2C)cc1 100247310 QAEYFVNKPBMEMB-QQTULTPQSA-N 419.510 4.708 30 40 HJEB C=CCS[C@]1(Br)NC(c2ccc(OC)cc2)=C[C@@H](c2ccccc2)N1 102072308 WNCRTYPDNHYQJV-ICSRJNTNSA-N 417.372 4.896 30 40 HJEB CCN(CC)c1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)cc1 408752892 LORZHPLYYYUPCR-CPNJWEJPSA-N 410.499 4.641 30 40 HJEB C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OCC)c1OCc1ccccc1 409242370 RJCMXLPCNLNUAY-RCCKNPSSSA-N 420.509 4.696 30 40 HJEB NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1ccc(N2CCCCC2)cc1 3176698 WAFHOHSCXQNNFY-UHFFFAOYSA-N 416.550 4.517 30 40 HJEB C[C@@H](Oc1ccc(Br)cc1Cl)C(=O)N(CCC#N)c1ccccc1 3453936 YUWCBCKZYDQLPO-CYBMUJFWSA-N 407.695 4.817 30 40 HJEB CCN(CC)c1nc(N/N=C/c2ccccc2)nc(Nc2ccc(C)c(Cl)c2)n1 4474098 PCONLFUSJZPAJI-OEAKJJBVSA-N 409.925 4.869 30 40 HJEB CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(Cl)cc1 6001911 AURFPNKMHBPWOS-HNNXBMFYSA-N 415.946 4.736 30 40 HJEB C=CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2ccoc2C)o1 7218877 RIXGVINSFPXFSB-UHFFFAOYSA-N 409.920 4.660 30 40 HJEB O=C1/C(=C\c2ccccc2)CN(C(=O)C(Cl)(Cl)Cl)C/C1=C\c1ccccc1 18190061 WGLNDYWITCIUGN-MJZABRMRSA-N 420.723 4.935 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccccc1F 19847918 FASGRLKMAYCTLT-QKKBWIMNSA-N 411.498 4.812 30 40 HJEB Cc1ccc(O[C@H]2C(=O)N(CCc3csc(C)n3)[C@@H]2c2ccc(C#N)cc2)c(C)c1 40157716 DOYUITCCRILMNG-DHIUTWEWSA-N 417.534 4.514 30 40 HJEB CC1=CC(=O)[C@H](C(=O)Nc2ccccc2)[C@@H](c2ccccc2)[C@H]1C(=O)Nc1ccccc1 254344274 VKERHOBJPKFSOS-SDHOMARFSA-N 424.500 4.809 30 40 HJEB C#CCOc1c(Br)cc(/C=N/c2sc(C)c(C)c2C#N)cc1OC 408808169 DNOUANYTABSSGP-UFFVCSGVSA-N 403.301 4.770 30 40 HJEB C#CCOc1c(Br)cc(/C=N/c2ccc(OC)cc2)cc1Br 409203896 YYLSDUWGXUSJNX-RGVLZGJSSA-N 423.104 4.983 30 40 HJEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3ccc4ncccc4c32)ccc1OC(C)=O 1102634 SXIXRQCKAUWELZ-QHCPKHFHSA-N 414.461 4.733 30 40 HJEB Cc1ccc(C)c(N/C(=N/OCc2ccc(Cl)cc2Cl)c2nonc2N)c1 3037635 CNROURWGKSQAOF-UHFFFAOYSA-N 406.273 4.566 30 40 HJEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCC(=O)O)c1 4118897 XHHANBHGOSGRNQ-UHFFFAOYSA-N 424.493 4.550 30 40 HJEB Cn1cc(/C=C2\S/C(=N/c3ccccc3Br)NC2=O)c2ccccc21 5249959 LTOMQQHJVDKTMX-YVLHZVERSA-N 412.312 4.832 30 40 HJEB Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2cccnc2)o1 5988441 BPUAIEZKGSPDJZ-OAQYLSRUSA-N 414.417 4.508 30 40 HJEB Cc1c(C)n(C2CCCCC2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12 6759697 WBXNPUBORGDVPX-DHRITJCHSA-N 402.502 4.752 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cc2ccccc2o1 9260889 FQYCDJMCTATIET-UHFFFAOYSA-N 420.494 4.617 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O)c1ccco1 9281955 GZJWGRJXUBUBGW-ZDLGFXPLSA-N 411.207 4.878 30 40 HJEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N\N=C2c3ccccc3-c3ccccc32)c1 13739046 NKADFBNVWJETED-JJFYIABZSA-N 422.238 4.915 30 40 HJEB CCN(CC)c1ccc(/N=C2\C(=O)N(c3cc(Cl)ccc3[N+](=O)[O-])N=C2C)cc1 16678501 XMXUIADLEPYBHW-QOCHGBHMSA-N 413.865 4.590 30 40 HJEB Cc1nn(-c2ccccc2)c(CSc2nnc3c(Cl)cc(Cl)cn23)c1C#N 19292670 HFSODQKELHXTJB-UHFFFAOYSA-N 415.309 4.694 30 40 HJEB CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@H]2c1ccc([N+](=O)[O-])cc1 19461107 IYGCXBHEYNDMPP-PZJWPPBQSA-N 400.434 4.637 30 40 HJEB Cc1cccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)c1C 20575626 OQWHOXFGQBSCJA-MOSHPQCFSA-N 424.547 4.851 30 40 HJEB Cc1cccnc1N1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1Cl 27061634 KNRNNUGCKULIDZ-IBGZPJMESA-N 404.853 4.826 30 40 HJEB C=CCOc1ccccc1C(=O)Nc1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 36395845 JNDPYRWVESEPSR-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB COc1ccc(C(=O)Oc2ccc(/C=N\Nc3nc4ccccc4s3)cc2)cc1 38206324 GNICPDCPSQOOED-UCQKPKSFSA-N 403.463 4.970 30 40 HJEB C/N=C1/S/C(=C\c2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)o2)C(=O)N1C 59105099 JUZQKHZPSXOWGP-JFFRLMLOSA-N 412.254 4.694 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(C)c(C)c5)CC4)[C@H]3C[C@H]12 61999458 HHTQSKQASDMSRX-CXTGUETESA-N 422.613 4.740 30 40 HJEB biogenic CCOC(=O)c1ccc(/N=C\c2c(O)c([N+](=O)[O-])cc3oc4c(c23)CCCC4)cc1 83264375 ATGRRYYKVWHFEH-FMCGGJTJSA-N 408.410 4.853 30 40 HJEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)C(C(=O)OC)=C1C 408780261 AFALOSJOORAJTI-MOSHPQCFSA-N 410.901 4.606 30 40 HJEB CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1ccccc1 409056370 LTCHGBVOCDFLFS-BUVRLJJBSA-N 419.437 4.762 30 40 HJEB Cc1nc2ccccc2c(=O)n1/N=C/c1cn(CCOc2ccccc2)c2ccccc12 409202755 RZHVKFPJDDGZHT-WPWMEQJKSA-N 422.488 4.621 30 40 HJEB CCN(CC)CC(C)(C)CN1CCC[C@H]1c1cccc(Nc2ccc(C#N)nc2)n1 585294487 GQJHPQVFNSAHNE-QFIPXVFZSA-N 406.578 4.597 30 40 HJEB Cc1cc(C)nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)n1 1408429 WVYIGEFHNPIVEK-AWEZNQCLSA-N 414.600 4.908 30 40 HJEB CCCCCOc1cccc(/C=N/Nc2cnn(-c3ccccc3)c(=O)c2Cl)c1 12374449 VQUKGPDHBJDTCD-BUVRLJJBSA-N 410.905 4.901 30 40 HJEB COCc1cc(C)nc(N/N=C\c2ccc(OCc3cccc(C)c3)cc2)c1C#N 30902170 OVTBNNCPIZPRAN-WGARJPEWSA-N 400.482 4.742 30 40 HJEB C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(OC)c1OCc1cccc(C)c1 59104279 AUEJDQNYCAJBNI-YCBMQGOFSA-N 422.550 4.843 30 40 HJEB COC(=O)c1cccc(Cn2cc(/C=N\c3ccc4c(c3)OCO4)c3ccccc32)c1 408543120 PDLDAWGPFICCJL-ZMFRSBBQSA-N 412.445 4.956 30 40 HJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccccc1Cl 408750450 NBTBKVJOOMRVBK-KSEXSDGBSA-N 412.833 4.677 30 40 HJEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc([N+](=O)[O-])cc1 855438 SKZZWPRPTBLBGN-IBGZPJMESA-N 400.434 4.532 30 40 HJEB CC(C)[C@H]1Cc2c(C#N)c(SCc3ccccc3)cc(N3CCOCC3)c2CO1 2251587 CHOLCHYLONRRSM-HSZRJFAPSA-N 408.567 4.784 30 40 HJEB C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccc(Cl)cc2c1=O 3370025 RDPWDMBGBFZDJF-UHFFFAOYSA-N 405.306 4.864 30 40 HJEB C=CCn1c(Sc2ccc(Cl)cc2[N+](=O)[O-])nc2sc(C)c(C)c2c1=O 3425381 PSWDRMJVRZXRBF-UHFFFAOYSA-N 407.904 4.974 30 40 HJEB CN(C)c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 4016917 VBVIJERASMVQQM-KOEQRZSOSA-N 424.512 4.871 30 40 HJEB CCOC(=O)C1=C(C)N/C(=C\c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)C1=O 16682324 YJCWZWZXBIWQHM-YBEGLDIGSA-N 419.308 4.751 30 40 HJEB CC(=O)N[C@H](CC(=O)N1CCS/C1=N\c1cccc(Cl)c1C)c1cccs1 21299872 NVIGMQORJARJBH-BWORXHKJSA-N 421.975 4.540 30 40 HJEB N#C[C@H](C(=O)CSc1ncnc2ccsc12)c1nc(-c2ccccc2)cs1 32777247 QVVSABHJIAZLEV-CYBMUJFWSA-N 408.533 4.783 30 40 HJEB N#CCCN(CCC#N)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 95997172 CUYFVRYUFDPBKT-UHFFFAOYSA-N 409.493 4.974 30 40 HJEB C=CCN(CC=C)C(=O)c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1 408976497 RELDVUXPDGCDNC-UHFFFAOYSA-N 405.461 4.694 30 40 HJEB CCN(Cc1ccccc1)c1ccc(/C=N/NC(=S)NCCc2ccccc2)cc1 3267484 CYPSDBLWISMAHA-ZXVVBBHZSA-N 416.594 4.754 30 40 HJEB C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(OC(C)C)cc3)ccc21 8958718 ILEPDAVLHQATON-UHFFFAOYSA-N 408.498 4.664 30 40 HJEB CCOC(=O)CC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 17354341 DSRXYARUPYUHQG-UHFFFAOYSA-N 416.502 4.902 30 40 HJEB CC(=O)Nc1ccc(/C=N\CCCCCC/N=C/c2ccc(NC(C)=O)cc2)cc1 104063775 KKQWUJAYALCWRR-WTHRLWDASA-N 406.530 4.702 30 40 HJEB Cc1c(C(=O)O)cccc1-c1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o1 409033725 PDRJBFDDWARVTB-VAPIAZESSA-N 412.261 4.667 30 40 HJEB COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccccc4F)ccc3C2=O)c1 2406014 WBZAOIUGBHVPQP-UUYOSTAYSA-N 420.392 4.678 30 40 HJEB C=CCc1ccccc1OCCCn1c([C@@H]2CC(=O)N(CC=C)C2)nc2ccccc21 4910422 JZEFGJQZAXAPEC-OAQYLSRUSA-N 415.537 4.736 30 40 HJEB COc1ccc(/C(Cc2ccccc2)=N/Nc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1 4962829 VZYZULZIZGSACO-FCDQGJHFSA-N 406.398 4.571 30 40 HJEB O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(N2CCOCC2)cc1 6623582 LIDKGSZYQYAKMO-PKNBQFBNSA-N 404.422 4.588 30 40 HJEB O=C1Nc2ccccc2/C1=N/c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 13471285 UFJWXIZZDMDRGX-UHFFFAOYSA-N 401.491 4.952 30 40 HJEB aggregator COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccccc2)c1 13682134 NBANYEMMNOJSAS-WAIKUNEKSA-N 416.477 4.958 30 40 HJEB CCCN(CCC)Cc1c(O)ccc2c1O/C(=C\c1cccc(OC)c1OC)C2=O 20648429 SKOFZRIIIIYBRW-STZFKDTASA-N 411.498 4.648 30 40 HJEB CN1C/C(=C\c2ccc(OC(F)F)cc2)C(=O)/C(=C/c2ccc(OC(F)F)cc2)C1 33335845 HANHGCBJGZKSPM-OTYYAQKOSA-N 421.390 4.871 30 40 HJEB COc1ccc(NC(=S)NCCCNc2nc3cc(C)cc(C)c3cc2C#N)cc1 35310902 WOZYGWZERXCQJV-UHFFFAOYSA-N 419.554 4.521 30 40 HJEB COc1ccc2nc(NCCCNC(=S)Nc3cc(C)cc(C)c3)c(C#N)cc2c1 35312357 KVIZACZCCOJWJH-UHFFFAOYSA-N 419.554 4.521 30 40 HJEB N#Cc1nc(-c2cccnc2)oc1NC[C@@H](c1ccc(Cl)cc1)N1CCCCC1 35673084 SZDVAIWWHAFBMD-FQEVSTJZSA-N 407.905 4.901 30 40 HJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3cc(Cl)ccc3C)N(C)C2=O)c(C)c1 101651018 AFLOAMMCOMKSIC-QAYQYMSWSA-N 415.946 4.855 30 40 HJEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)ccc1O 101853243 QRCFTHMYOFXXQU-FQEVSTJZSA-N 401.462 4.913 30 40 HJEB Cc1c(/N=C/c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)cccc1C(=O)O 408541926 GNTHBTBDPDOJLM-BHGWPJFGSA-N 402.406 4.738 30 40 HJEB CCOc1cc(/C=N/n2cnnc2S)cc(Cl)c1OCc1ccc(Cl)cc1 408808809 FRBOZXJVGDNSRP-LSFURLLWSA-N 423.325 4.734 30 40 HJEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(C)c1 3400821 URMNJZRQOSKABN-QGZVFWFLSA-N 421.570 4.625 30 40 HJEB C=CCn1c(Sc2ncnc3sc(C)c(C)c23)nnc1-c1ccccc1OC 58367155 FQTHYKOYJQGMMW-UHFFFAOYSA-N 409.540 4.912 30 40 HJEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OC)c1OCc1ccc(C)cc1 408815114 IGVOQLSEDAHGLS-MOSHPQCFSA-N 409.507 4.977 30 40 HJEB CCN1C(=O)/C(=C\c2cc(C)n(CCOC)c2C)S/C1=N/c1ccc(F)cc1 409231870 LGKNJWKLUYIUEY-TZIVZOBOSA-N 401.507 4.514 30 40 HJEB CCCCC(=O)NC(=O)C1(N(C)c2ccc(-c3ccccc3C#N)cc2)CCCC1 1070018245 XTEYOCBJQLHMSA-UHFFFAOYSA-N 403.526 4.807 30 40 HJEB CCOc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531383913 SJOUTRHPCKXVHU-MFKUBSTISA-N 403.869 4.998 30 40 HJEB C/C(C[C@H]1C[C@H](COCC(C)C)OC1=O)=N\Nc1nc(-c2ccccc2)cs1 894220 ORHYDDJLRVSJJL-KHTZCUHWSA-N 401.532 4.592 30 40 HJEB N#Cc1cccc(NC(=O)COC(=O)CSc2cccc3cccc(Cl)c23)c1 3359669 HXSXOLYZAWVGIA-UHFFFAOYSA-N 410.882 4.639 30 40 HJEB CCCCCC(/C=N/n1c(=O)[nH]c2c([nH]c3ccc(F)cc32)c1=O)=C\c1ccccc1 5690361 OYEUUFZIXZRDPX-ANEZZABFSA-N 418.472 4.808 30 40 HJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(F)cc2)sc1C 8837987 LOYMYWWFZCZKIT-INIZCTEOSA-N 414.483 4.743 30 40 HJEB CCCn1cc(C(=O)NC2(C#Cc3cncc4ccccc34)CCCCC2)c(C)n1 12222105 QASCVUIVDXSSKY-UHFFFAOYSA-N 400.526 4.634 30 40 HJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S/C1=N\c1ccccc1C 17084940 VFLISNUXPQBUDM-KHUIZHDGSA-N 407.539 4.758 30 40 HJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1 409168771 NNCFTZQEFDIYBJ-CPNJWEJPSA-N 422.506 4.543 30 40 HJEB CC(C)C(=O)O/N=C/c1c(C(F)(F)F)nn(C)c1Sc1ccc(Cl)cc1 3052411 GQXUUOIYRWIRGC-ODCIPOBUSA-N 405.829 4.777 30 40 HJEB N#Cc1ccsc1NC(=O)COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 3445669 IVGWJKHHBZSYED-UHFFFAOYSA-N 420.368 4.694 30 40 HJEB N#Cc1c(SCC(N)=O)nc2c(c1-c1cccs1)CC/C2=C/c1cccs1 4030446 CPVLGXNPIFRHAS-XFXZXTDPSA-N 409.561 4.807 30 40 HJEB Cc1ccc(C[C@@H]2S/C(=N/N=C/c3ccccc3)N(Cc3ccco3)C2=O)cc1 5410145 WUKWGICQGWMTSL-PTHMFHIQSA-N 403.507 4.665 30 40 HJEB C=CCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2 6053418 QZPVUVLCDOBSPJ-PEZBUJJGSA-N 418.518 4.632 30 40 HJEB CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)/C1=N\Nc1ccc(Cl)cc1 12462013 XHTDSPSEWVSJSX-MOHJPFBDSA-N 409.902 4.963 30 40 HJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1cc(C)ccc1C 17084971 DXTOEWJOBOWCAM-ZPKJPUMHSA-N 407.539 4.758 30 40 HJEB Cc1ccc(CN2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)c(C)c1 20229410 IGJTYYDFTWPTGH-UHFFFAOYSA-N 409.537 4.607 30 40 HJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 32789563 LEMIGPKORLPDPF-UHFFFAOYSA-N 412.946 4.748 30 40 HJEB CCCCOc1ccc(C2=NOC(=O)/C2=C\c2ccc(Br)cc2)cc1 101662760 WZBIEBZSXYTLHZ-AQTBWJFISA-N 400.272 4.973 30 40 HJEB Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 102611348 ARGNHGSSWNCYBE-JBCNATCCSA-N 414.417 4.530 30 40 HJEB C=CCN(c1ccc(C(=O)Nc2ccccc2CC)cc1)S(=O)(=O)c1ccccc1 224369792 UUIWQEBVGPXPAE-UHFFFAOYSA-N 420.534 4.883 30 40 HJEB Cc1ccc(C)c(COc2nn(Cc3ccc(Cl)c(Cl)c3)c(N)c2C#N)c1 225847243 BDEUHMQJILCGBB-UHFFFAOYSA-N 401.297 4.888 30 40 HJEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)NC1CCCCC1 408560528 JQDGCUBESKTVPD-UHFFFAOYSA-N 420.582 4.749 30 40 HJEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccccc1F)c1cccs1 970242 IWFJAVZFDDYBEW-FQEVSTJZSA-N 407.466 4.708 30 40 HJEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1ccc(C)cc1C 2622557 BBWBDPWVTSGYEE-UHFFFAOYSA-N 411.502 4.774 30 40 HJEB CCOC(=O)c1ccc(Nc2nc(SC)nc(-c3ccc(C)cc3)c2C#N)cc1 5509619 KXQYWQWVPOQFBD-UHFFFAOYSA-N 404.495 4.966 30 40 HJEB C=CCN1C(=O)[C@@]2(Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN32)c2ccccc21 13809727 XHLNUGWFNARFFG-IGKIAQTJSA-N 421.500 4.924 30 40 HJEB Cc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 16268562 MYBXJGOMQFVWNT-NDENLUEZSA-N 418.478 4.894 30 40 HJEB N#C[C@]1([N+](=O)[O-])[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N2C=Cc3ccccc3[C@@H]21 33681837 LJZAIKHZLGVBQT-RYJQUDHMSA-N 421.456 4.602 30 40 HJEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1cccc(C)c1 100006196 MJEURGRQANVWMZ-MOHJPFBDSA-N 409.902 4.963 30 40 HJEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCc1cccc(F)c1 408589200 DGTLDERRLDIZNZ-ZMOGYAJESA-N 410.401 4.872 30 40 HJEB C=CCN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)OC)ccc3Cl)o2)SC1=S 408811529 MNCGEGOATFWJKB-YBEGLDIGSA-N 419.911 4.774 30 40 HJEB CC(=O)n1c(C)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 409401736 FHJUJYZIEVHJSI-UHFFFAOYSA-N 420.472 4.869 30 40 HJEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1c(C)cccc1CC 2329805 UABJNQZZMAKPKP-UHFFFAOYSA-N 412.584 4.718 30 40 HJEB O=C(C[n+]1cc(-c2ccc(Br)cc2)n2c1CCCCC2)c1ccccc1 3204168 WNKPSDDVXFLCKC-UHFFFAOYSA-N 410.335 4.814 30 40 HJEB COc1ccc([C@H]2CC(=O)N(c3ccccc3C)C3=C2C(=O)CCC3)c(OC)c1OC 4944897 IQUXYTUALLQKDL-QGZVFWFLSA-N 421.493 4.548 30 40 HJEB CCn1c(COc2ccccc2C(C)C)nnc1SCC(=O)c1ccc(C#N)cc1 8882494 MZSCCFYXMJKNFF-UHFFFAOYSA-N 420.538 4.847 30 40 HJEB COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(C)cc4)ccc3C2=O)cc1 12860739 ARCHMOJNGPBOPG-XKZIYDEJSA-N 414.413 4.617 30 40 HJEB biogenic CCOC(=O)COc1ccc2c(c1C)O/C(=C\c1cn(CC)c3ccccc13)C2=O 28182632 LRDSYHQKCUALSN-MTJSOVHGSA-N 405.450 4.528 30 40 HJEB COc1ccccc1Cn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O 67258437 GLOVQEKYBWXMIU-UHFFFAOYSA-N 413.502 4.617 30 40 HJEB Cc1ccc(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1 68576129 PWMMWMJMFLILNH-VIFPVBQESA-N 419.190 4.969 30 40 HJEB biogenic C=CCn1c(SCC(=O)Nc2ccccc2Cl)nc2sc(C)c(C)c2c1=O 2213628 TYUHRAVFDSASKS-UHFFFAOYSA-N 419.959 4.645 30 40 HJEB COc1ccc([C@H]2CC(=O)N(c3cc(C)cc(C)c3)C3=C2C(=O)CCC3)c(OC)c1 4944961 DHULOYCMBDBVIP-HXUWFJFHSA-N 405.494 4.848 30 40 HJEB N#Cc1c(-c2ccccc2)nc(SCCCCOc2ccc(Cl)cc2)[nH]c1=O 5238209 OEUJBIBQBKIKPG-UHFFFAOYSA-N 411.914 4.913 30 40 HJEB N#Cc1ccc(OCCSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1 8619792 YTVDGVFJEDNMRX-UHFFFAOYSA-N 402.479 4.629 30 40 HJEB Cc1cccc(C)c1NC(=O)C[C@H]1S/C(=N/c2ccccc2C(F)(F)F)NC1=O 9540281 SCPYJSRLVIKHMK-OAHLLOKOSA-N 421.444 4.570 30 40 HJEB C=CC/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccc(OC(F)F)cc1 12648666 XLJVWCGKNIGNTM-DKECESECSA-N 403.429 4.926 30 40 HJEB Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)/C=C/c2ccco2)c2cc(Cl)ccc21 13838171 WXQIBAFKVXDFFJ-GTCGAKFVSA-N 421.880 4.648 30 40 HJEB O=c1[nH]c2ccc(/N=C/c3cc(Cc4ccccc4)cc(Br)c3O)cc2[nH]1 16480937 XISHYRJHXLVZKX-FSJBWODESA-N 422.282 4.666 30 40 HJEB O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1ccccc1C(F)(F)F 16955807 NVWYEUIRULSBNA-UHFFFAOYSA-O 420.842 4.700 30 40 HJEB COc1cc2c(cc1OC)/C(=N\N=C1/CCCc3cc(OC)c(OC)cc31)CCC2 17047674 IVQUESHDZZRBEX-GAHATOAQSA-N 408.498 4.587 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccccc1F 19847922 FASGRLKMAYCTLT-SZNDQCEHSA-N 411.498 4.812 30 40 HJEB CCn1cc(/C=C2\Oc3c(ccc(O)c3CN3CCCCC3)C2=O)c2ccccc21 28182779 JSXXPQQOTBESHQ-UCQKPKSFSA-N 402.494 4.969 30 40 HJEB Cc1cc(C)c2cc(C#N)c(NCCCNC(=S)Nc3ccccc3C)nc2c1 35292331 PWYWDWBXDWSCGX-UHFFFAOYSA-N 403.555 4.820 30 40 HJEB CCOc1ccc(Cl)cc1/C=C1\SC(=Nc2cccc([N+](=O)[O-])c2)NC1=O 408818003 OQAIHBAVMMOBQZ-SXGWCWSVSA-N 403.847 4.539 30 40 HJEB C=CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc1 408905407 ABLYFZCHCKCSNQ-MIIQOVFOSA-N 422.506 4.662 30 40 HJEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)SC1=S 4713422 JRLINOGOXNKQSV-PDGQHHTCSA-N 412.492 4.561 30 40 HJEB COCc1cc(C)nc(N/N=C/c2cc(/N=N/c3ccccc3)ccc2O)c1C#N 4750803 HXQXILDWWGBEQY-TUPHSRJVSA-N 400.442 4.975 30 40 HJEB COc1cc(OC)c([C@@H]2CC(=O)N(c3ccccc3C)C3=C2C(=O)CCC3)cc1OC 4944898 DAFIIFFQBXZAOK-KRWDZBQOSA-N 421.493 4.548 30 40 HJEB C=CCn1c(S[C@@H](C#N)Cc2ccc(C)cc2)nnc1[C@H]1COc2ccccc2O1 6850930 AAFKQKSJJDONHU-WIYYLYMNSA-N 418.522 4.512 30 40 HJEB CCOc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(Br)cc2)S1 6870624 AJDTTZNTVJSIKC-WJDWOHSUSA-N 403.301 4.739 30 40 HJEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nccc(C)n3)c2C#N)C1 13881208 QHYQUHJDEHRMPK-CQSZACIVSA-N 414.600 4.990 30 40 HJEB C=CCN(C(=O)CCCn1c(=O)oc2ccccc21)c1nc(-c2ccccc2)cs1 14723659 NGMDIJNBXYMAJY-UHFFFAOYSA-N 419.506 4.717 30 40 HJEB CCOc1ccc(NC(=S)NCCNc2nc3c(C)cc(C)cc3cc2C#N)cc1 35312870 XSTZECKQGRROCR-UHFFFAOYSA-N 419.554 4.521 30 40 HJEB Cc1nc(C2CC2)nc2sc(C(=O)NCCSCc3ccccc3C#N)c(C)c12 39555349 LZRFYHDIYLWTFU-UHFFFAOYSA-N 422.579 4.720 30 40 HJEB COc1ccc(Br)cc1/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 58900557 RKOYMDSOFZQETM-DNTJNYDQSA-N 418.169 4.831 30 40 HJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102861141 MBUBJBDGLAXOFV-NHFXJNLRSA-N 422.868 4.825 30 40 HJEB O=[N+]([O-])c1cccc(CO/N=C/c2ccccc2OCc2cccc([N+](=O)[O-])c2)c1 408595964 YHCJEGCDXFJGQV-LPYMAVHISA-N 407.382 4.633 30 40 HJEB CCCCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NC1CCCC1 408709560 UCTGNWZWXLKTKY-UHFFFAOYSA-N 415.578 4.554 30 40 HJEB C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OC)c1OCCC 409074123 KHIVKMYSVCAOEN-UHFFFAOYSA-N 421.537 4.914 30 40 HJEB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@]2(C)[C@H]4C(=O)C=C(C)C[C@H]4C[C@@H]32)C1 4742491 XQNWOIOMJJWHCN-COSCTRPYSA-N 412.570 4.901 30 40 HJEB in-vitro COc1ccc(OCC(=O)Nc2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc1 9134637 GFJCWJBPZGVOQL-UHFFFAOYSA-N 404.378 4.697 30 40 HJEB C=CCOc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1 14034751 LQRVPMKZIIEPKH-SFHVURJKSA-N 400.478 4.995 30 40 HJEB C=CCOc1ccccc1C(=O)Nc1nc(-c2ccc(NC(C)=O)cc2F)cs1 32425560 MUSGSSBAVQTORJ-UHFFFAOYSA-N 411.458 4.725 30 40 HJEB CCc1cccc(C)c1-n1c(C)cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1C 408960462 LXWJMVMHDZYIIL-BUVRLJJBSA-N 409.555 4.586 30 40 HJEB N#Cc1ccccc1COc1ccccc1/C=N/n1c(S)nnc1-c1ccccc1 409061161 XMBWWQYXXNGUHR-MFKUBSTISA-N 411.490 4.567 30 40 HJEB C=CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@H](C(C)C)OC3 1786472 GTDZIXFLAIIDFR-QGZVFWFLSA-N 412.580 4.882 30 40 HJEB COC(=O)C1=C(Nc2ccccc2)S/C(=C/c2cccc(Br)c2)C1=O 2892005 DAMMAYVWIRSTEB-RVDMUPIBSA-N 416.296 4.603 30 40 HJEB S=c1n(/N=C/c2ccc(Br)cc2)cnn1Cc1ccccc1Cl 3197391 MNKFGFAKKFHUBH-DJKKODMXSA-N 407.724 4.760 30 40 HJEB CCN(CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(C)c(C)ccc2s1 4359493 WZZSKFUAAJQWTQ-UHFFFAOYSA-N 406.555 4.773 30 40 HJEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2ccc(F)cc2)cc1 4917698 UAYASRJCSLVXGX-QFIPXVFZSA-N 403.457 4.893 30 40 HJEB CCCCc1ccc(-n2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)cc1 5863337 JWDKJEURJOWPFU-UHFFFAOYSA-N 406.869 4.642 30 40 HJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2O)nnc1-c1ccc(C)cc1 9095812 YCKFLOFCPTWQTG-UHFFFAOYSA-N 414.918 4.529 30 40 HJEB CCOc1cc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2Cl)ccc1O 12466616 MUVCWHXGQCIENK-UKWGHVSLSA-N 409.298 4.527 30 40 HJEB CCN(CC)c1ccc(/N=C2/C(SC)=Nn3c2nnc3-c2ccccc2)c(C)c1 16678400 ADTMSJYJLGEWDE-FCDQGJHFSA-N 404.543 4.759 30 40 HJEB CC(C)c1ccccc1/N=C1\SCCCN1C(=O)c1cc(=O)[nH]c2ccccc12 18010358 HSWLXYABCDHCGB-BZZOAKBMSA-N 405.523 4.918 30 40 HJEB COc1cc(/C(C)=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)ccc1O 19682490 IHKDGFYSSHDAPR-OVVQPSECSA-N 413.521 4.512 30 40 HJEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(Cl)c1 27533344 LIKSSSNTKZAYHH-JXFKEZNVSA-N 423.896 4.588 30 40 HJEB Cc1ccc(NC(=S)NCCNc2nc3c(C)c(C)ccc3cc2C#N)c(C)c1 35291950 LSWRQKYTDMNGHS-UHFFFAOYSA-N 403.555 4.739 30 40 HJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc(C(C)C)cc2)no1 102715745 UPHFVXOXHIBVOX-YDJIHCHBSA-N 406.438 4.634 30 40 HJEB C#CCOc1c(CC=C)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OCC 408904906 QGCRRQUEHIWOMV-CJLVFECKSA-N 400.478 4.632 30 40 HJEB CC(C)Cc1ccc(CN2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)s1 585294303 PHSHNMCXSDSMDB-JOCHJYFZSA-N 418.570 5.084 30 40 HJEB CCc1c(C#N)c(SCC(=O)Nc2cccc(C)c2)nc2c1C(=O)CC(C)(C)C2 630266 WKAMMTRCOCDHQY-UHFFFAOYSA-N 407.539 4.710 30 40 HJEB C=CCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nnc1-c1ccc(Cl)cc1 9644639 RLJJTJXOYDBHGR-IBGZPJMESA-N 424.957 4.897 30 40 HJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(F)cc2)c1NC(=O)c1cccs1 12410041 XJWMSYACEUSKQJ-UHFFFAOYSA-N 418.515 4.577 30 40 HJEB COc1ccc(C2=NN([C@H](C#N)c3ccc(O)c(OC)c3)[C@@H](c3ccccc3)C2)cc1 12630498 LXHJXMMJSVZGTP-DHIUTWEWSA-N 413.477 4.825 30 40 HJEB O=C(/C=C\c1ccc(OCC(=O)c2cc3ccccc3oc2=O)cc1)c1ccccc1 13406679 WKVSQMZZRJLJJT-QINSGFPZSA-N 410.425 4.951 30 40 HJEB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)Oc1ccc(-c4ccc(C#N)cc4)cc1)(C3)C2 17918112 ZAQRQSGJFZEWCE-ADXLDGDMSA-N 414.505 4.606 30 40 HJEB N#CCc1ccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1 38849866 PDUQXQXNUAZATA-UHFFFAOYSA-N 402.325 4.910 30 40 HJEB N#C[C@@H](C(=O)CSc1ccc2c(c1)OCCO2)c1nc(-c2ccccc2)cs1 40063044 OYWSTWKPCZJEEX-INIZCTEOSA-N 408.504 4.550 30 40 HJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3C)N(C)C2=O)cc1C 101651108 PMFAFQVFKUAVQT-QAYQYMSWSA-N 415.946 4.855 30 40 HJEB COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2C)ccc1OCc1ccccc1 107633892 QEZQZGDQZINNHV-YSMPRRRNSA-N 418.493 4.880 30 40 HJEB C=CCN(c1ccccc1OCC)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224616481 YOFFZVUKVQPHHP-UHFFFAOYSA-N 416.326 4.782 30 40 HJEB Cc1ccc(NC(=O)COc2cccc(C=C3C(=O)c4ccccc4C3=O)c2)c(C)c1 408576185 SUJGYKSHRZHOKL-UHFFFAOYSA-N 411.457 4.784 30 40 HJEB Cc1cc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)ccc1Br 409063579 CRXNQOZBJDSSNK-REZTVBANSA-N 414.053 4.884 30 40 HJEB N#Cc1nc(-c2ccccc2)oc1N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 504505361 GWGFHCVZJVRWTA-JFJDKTSWSA-N 400.526 4.613 30 40 HJEB biogenic CCc1cccc(CC)c1NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3 1355153 GTLNHFSMHSIQJS-UHFFFAOYSA-N 419.506 4.691 30 40 HJEB O=C(NC(Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F)c1cccnc1 2311395 HAZGAFCWGOAYLT-UHFFFAOYSA-N 415.696 4.537 30 40 HJEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCNc1ccc([N+](=O)[O-])cc1 5569364 HVBUSTRLRGGOLC-UHFFFAOYSA-N 414.469 4.662 30 40 HJEB COc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1 8821053 QTVYPXNKRUIWAT-XDHOZWIPSA-N 421.434 4.755 30 40 HJEB CC(=O)Nc1sc(N/N=C/c2cccc([N+](=O)[O-])c2)nc1-c1ccc(Cl)cc1 16753164 QVHSCGZNNZDBSP-KEBDBYFISA-N 415.862 4.776 30 40 HJEB C[C@H]1CCCCN1c1nc(N/N=C/c2ccccc2F)nc(Nc2ccccc2F)n1 33725357 FPSSHUXJWHEGBI-CAUYNWHBSA-N 423.471 4.718 30 40 HJEB CCCCC(=O)Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c1 38179876 MXDKLUQIKPBSQS-RGVLZGJSSA-N 420.263 4.942 30 40 HJEB Cc1csc([C@@H](C#N)C(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)n1 40089619 BZRDMPSRKYANPK-KRWDZBQOSA-N 409.536 4.507 30 40 HJEB CCC(=O)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 118918514 ZXQPFGVRKHFTFV-IJSBWVMMSA-N 417.546 4.728 30 40 HJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1cccc(C)c1 409109128 YDNQGYIFTOFOBZ-ZVHZXABRSA-N 406.442 4.722 30 40 HJEB CCCOc1ccc(/C=N/NC(=S)Nc2ccc(OC)cc2)c(OCCC)c1 3267492 OGSKMOHUCMUWIP-PXLXIMEGSA-N 401.532 4.593 30 40 HJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(O)c1 4818527 LHWHTHPHLLMGFB-AOMKIAJQSA-N 423.534 4.769 30 40 HJEB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/Nc1ccc(Cl)c(C(=O)O)c1 5785190 SWWVKHSXMKZJQA-LSFURLLWSA-N 407.232 4.771 30 40 HJEB C=CCn1c(SCc2ccc(OC(F)F)c(OC)c2)nc2sccc2c1=O 12798932 CEABBQCQPCVCAV-UHFFFAOYSA-N 410.467 4.546 30 40 HJEB FC(F)(F)c1cnc(NC(=S)/N=C\NOCc2ccc(Cl)cc2)c(Cl)c1 12957800 LYMSQBCQPKWKPO-UHFFFAOYSA-N 423.247 4.854 30 40 HJEB Cc1cc(C)cc(N(CCC#N)C(=O)CN(C)Cc2ccc(C(F)(F)F)cc2)c1 15302574 OVGTYWFFFLIXHT-UHFFFAOYSA-N 403.448 4.701 30 40 HJEB CC(C)n1c([C@H]2CCCN(C/C(O)=N/c3nnc(C4CC4)s3)C2)nc2ccccc21 19658588 NCWMWHABJISJRC-INIZCTEOSA-N 424.574 4.814 30 40 HJEB CC(C)c1ccc([C@@H](CNc2oc(-c3ccccc3)nc2C#N)N2CCOCC2)cc1 96346206 LADJTDCEDHVKOQ-HSZRJFAPSA-N 416.525 4.822 30 40 HJEB O=C(Nc1ccc(F)cc1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 102055122 GZFIGEVXHMSLCK-UHFFFAOYSA-N 419.165 4.663 30 40 HJEB CSc1ccc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc1 408752406 GYCRDBQRNCOZDV-OVCLIPMQSA-N 405.888 4.862 30 40 HJEB Cc1cc(/C=N\c2ccccc2I)c(C)n1-c1ccccn1 409254952 XFLIYWOPXGLERC-MTJSOVHGSA-N 401.251 4.844 30 40 HJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2ccccc2F)C1=O 4677168 YPJONNFLTZHIAB-UDWIEESQSA-N 403.438 4.725 30 40 HJEB COc1cc(C(=O)Nc2ccc(/C(C)=N/Nc3ccccc3)cc2)cc(OC)c1OC 5480201 ZJBWFYYZQSWNRZ-WGOQTCKBSA-N 419.481 4.801 30 40 HJEB CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1ccccc1Br)C2=O 20625008 TVESCBUIXTWDBA-WQRHYEAKSA-N 402.288 4.613 30 40 HJEB C=CCn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2cc(C(=O)OCC)ccc21 100874166 OCPDWTIPZRABIO-VHXPQNKSSA-N 424.522 4.594 30 40 HJEB Cc1cc(Br)ccc1/N=C\c1cc([N+](=O)[O-])cc(Br)c1O 409068276 IIKXPNIEUGWBQR-IDUWFGFVSA-N 414.053 4.884 30 40 HJEB C#CCOc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1OCC 409247998 JGLPXHKBNRENFA-DIRPYQRSSA-N 424.497 4.860 30 40 HJEB N#Cc1ccc(-c2ccncc2)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1 712506 PUORTQBOFXOQPV-UHFFFAOYSA-N 414.412 4.765 30 40 HJEB COC(=O)[C@@H]1C2=C(C(=O)CC1(C)C)[C@@H](c1cccnc1)c1c(ccc3ccccc13)N2 4708015 XIHBLSKXRGYKBR-REWPJTCUSA-N 412.489 4.835 30 40 HJEB COc1ccccc1OCc1nc(C#N)c(N2CCC(Cc3ccccc3)CC2)o1 32675074 DYLPMKGLPXKTDK-UHFFFAOYSA-N 403.482 4.593 30 40 HJEB CCOc1cc(/C=N\OCC(=O)Nc2cccc(C)c2)ccc1OCc1ccccc1 107709732 CGHPDSPRUODGQU-QQXSKIMKSA-N 418.493 4.962 30 40 HJEB COc1cc(/C=N/Nc2ccccc2)ccc1OCC(=O)Nc1cccc(Cl)c1 4425829 TYMWQYPOOUXQCK-ZVHZXABRSA-N 409.873 4.812 30 40 HJEB CCCC(=O)C1=C(c2ccc(Cl)cc2)N(C(=O)CCC)n2c(CC)nnc2S1 4518283 MVOQGPHIBAYQQM-UHFFFAOYSA-N 418.950 4.602 30 40 HJEB C=CCn1c(SCC(=O)c2cn(C)c3ccccc23)nnc1-c1ccc(OC)cc1 7459161 JNZQWBHZBKQRFG-UHFFFAOYSA-N 418.522 4.606 30 40 HJEB O=S(=O)(/N=C(\Nc1ccc(Br)cc1)c1ccccc1)c1ccccc1 12378362 LJLBJSFICWVYIK-UHFFFAOYSA-N 415.312 4.697 30 40 HJEB C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCC(=O)OC(C)(C)C)ccc2C1=O 12872504 RSMASOBWORWVIP-SRMCNWIXSA-N 420.461 4.731 30 40 HJEB biogenic C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(C(=O)c5ccccc5)CC4)[C@H]3C[C@@H]12 12885662 LZDLFICBKDIUQP-CHYHEQJZSA-N 421.581 4.896 30 40 HJEB biogenic COc1ccc(Cl)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C)C2 17092050 WNKHLOURKHBMRN-JTQLQIEISA-N 419.959 4.533 30 40 HJEB Cc1nn(-c2ccccc2)c(Cl)c1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 22418764 NNMVWYBRRURZBD-UHFFFAOYSA-N 407.901 4.535 30 40 HJEB CCCCCCCCSC(SCCCCCCCC)[C@H](O)[C@H](O)[C@H](O)CO 104215644 ABBLQBVOPDTFFK-VAMGGRTRSA-N 424.713 4.575 30 40 HJEB COc1cc(/C=N/Nc2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408737222 ANVBFPXVMUOZOR-FYJGNVAPSA-N 408.370 4.750 30 40 HJEB O=C(O)c1ccc(Cl)c(-c2ccc(/C=N/c3ccc(N4CCOCC4)cc3)o2)c1 408931160 HVSGGUUTBUVEIN-ZVHZXABRSA-N 410.857 4.885 30 40 HJEB Cc1ccc(N2CCN(c3c4c(c(C#N)c5nc6ccccc6n35)CCCC4)CC2)cc1 941792 SCOBPBSJILTROT-UHFFFAOYSA-N 421.548 4.873 30 40 HJEB CSc1ccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 1427400 BBDUJVKLHWTFJZ-ICSRJNTNSA-N 406.551 4.602 30 40 HJEB O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccccc1 2400771 ZANDCCMLBMLTSB-UHFFFAOYSA-N 400.459 4.842 30 40 HJEB CCOC(=O)c1cccc(NC(=O)CSc2nc3c(C)c(C)ccc3cc2C#N)c1 4849099 JQALHZHSIZDYBM-UHFFFAOYSA-N 419.506 4.631 30 40 HJEB COc1cccc([C@@H]2CC(=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)c1OC 4944842 CYAVAEZAACZATB-SFHVURJKSA-N 405.494 4.868 30 40 HJEB C#CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC 15083448 FANFQNSBNPTASQ-XMMPIXPASA-N 402.494 4.929 30 40 HJEB Cc1cccc(CN2c3ccccc3C(=O)/C(=C/Nc3cccc(C)c3)S2(=O)=O)c1 20132684 QJWFXFFJHQWGIW-HAHDFKILSA-N 418.518 4.790 30 40 HJEB COc1cc(OC)cc(C(=O)Nc2c(C)cc3nc(NN=C(C)C)sc3c2C)c1 72228744 YXUSVMLVRZJBHA-UHFFFAOYSA-N 412.515 4.990 30 40 HJEB C=CCNC(=S)NCc1c(Cl)cccc1O[C@@H]1C[C@@]2(C(C)C)CC[C@@]1(C)O2 100941329 XLRVJAYDQBPAOZ-HMXCVIKNSA-N 408.995 4.605 30 40 HJEB N#Cc1ccccc1COc1ccccc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409045117 HSFWPRZARYCPTK-YPXUMCKCSA-N 419.300 4.851 30 40 HJEB Cc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(C#N)cc1 409065524 MHEBWZBPJBAYSL-SRZZPIQSSA-N 416.868 4.717 30 40 HJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccccc1Sc1ccc(Cl)cc1 409408554 RECZJLMTMVZUOZ-WZBLMQSHSA-N 408.910 4.632 30 40 HJEB COc1cccc2c1OCC(C(=O)N[C@H](C)c1ccc(-c3cccc(C#N)c3)cc1)=C2 1521689416 LQOBMWVQVHYAAF-QGZVFWFLSA-N 410.473 4.887 30 40 HJEB CCc1ccc(O)c(/N=C/c2cc(Cl)cc(I)c2O)c1 1434309 JYVRVWRQRFHZPP-QGMBQPNBSA-N 401.631 4.669 30 40 HJEB Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 2092698 RVWUYWYTAUFLIC-LBPRGKRZSA-N 424.492 4.933 30 40 HJEB C/C(=N/OC(=O)c1ccc(C(=O)O/N=C(/C)c2cccs2)cc1)c1cccs1 4147336 LSBXJFCEDFXYGJ-JZTLMNBPSA-N 412.492 4.972 30 40 HJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)ccc2OC)C1=O 4457068 JOZRYJWSPXGXFV-ATVHPVEESA-N 415.898 4.892 30 40 HJEB CCOc1cc(/C=N/n2c(C)n[nH]c2=S)ccc1OCc1ccc(Cl)cc1 5236553 DJXFLZBJZHZQKD-SRZZPIQSSA-N 402.907 4.762 30 40 HJEB Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)cc1 5446322 GASRERMOFFJAAA-FQEVSTJZSA-N 404.853 4.826 30 40 HJEB Oc1ccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)c(O)c1 5667472 KPZUXVOZMHADJA-AFUMVMLFSA-N 400.413 4.807 30 40 HJEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3nc4ccccc4[nH]3)c2C)cc1 5694468 IBZWISKESCSJTJ-ZVHZXABRSA-N 401.470 4.593 30 40 HJEB CCOc1cc(C(=O)Oc2ccccc2C#N)ccc1OCCOc1ccccc1 8268111 PLFPXJHSRXDKPB-UHFFFAOYSA-N 403.434 4.634 30 40 HJEB C=C(Cl)C[S@](=O)Cc1csc(-c2cc(Br)ccc2OC)n1 32801387 FQTACYDOKKZCIE-OAQYLSRUSA-N 406.754 4.582 30 40 HJEB Cc1ccc(-c2csc([C@H](C#N)C(=O)c3ccc4c(c3)NC(=O)CS4)n2)cc1 41513879 VACLZWHRQMVCJL-OAHLLOKOSA-N 405.504 4.653 30 40 HJEB O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Cl)cc1 104187653 IJRLLKFEXDWBSI-UYTDBDHRSA-N 414.845 4.562 30 40 HJEB C=CCOc1c(I)cc(/C=N/c2ccc(OC)cc2)cc1OC 409218382 UUPRITQNJJHEGA-UDWIEESQSA-N 423.250 4.624 30 40 HJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1 409305248 UHUANFPQQGJDFJ-CYBMUJFWSA-N 414.303 4.563 30 40 HJEB N#Cc1ccc(OC2CCC(NCc3ccc(-c4ccncc4)cc3F)CC2)nc1 507765577 FTHJNVAMNKUNNO-UHFFFAOYSA-N 402.473 4.634 30 40 HJEB N#Cc1ccc(Nc2cccc([C@H]3CCCN3Cc3cnn(C4CCCC4)c3)n2)cn1 585295160 NTHCNXGBGLBFMI-HSZRJFAPSA-N 413.529 4.741 30 40 HJEB CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)/C1=N/Nc1cccc(Cl)c1 5171099 QBWWBOCAIZTVTJ-HKOYGPOVSA-N 409.902 4.963 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cccc(OC)c1 5498891 AVSHAQWHVRAAEG-UHFFFAOYSA-N 414.918 4.524 30 40 HJEB Cc1nc(NCCCCCc2n[nH]c(N)c2C#N)c2c(-c3ccccc3)csc2n1 7738423 WULCOKNQYZUSDL-UHFFFAOYSA-N 417.542 4.669 30 40 HJEB COc1cccc(NC(=O)CCCSc2nc(C)cc(C(F)(F)F)c2C#N)c1 8843578 QGWPJTGLIAOONL-UHFFFAOYSA-N 409.433 4.800 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccs2)n1C1CC1 9050083 JYVHDCZXCKKVGQ-UHFFFAOYSA-N 415.931 4.597 30 40 HJEB N#CCSc1ccccc1NC(=O)CN1CCc2sccc2[C@H]1c1ccccc1 15034228 OADOEJHGJQAGSX-HSZRJFAPSA-N 419.575 4.950 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1cccc(OCc2ccccc2)c1 18190419 JEBYQYVIPFZFGE-QFIPXVFZSA-N 400.482 4.515 30 40 HJEB CC1=C(C(=O)OCC(C)C)[C@@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19624842 AIDRRIXPFHDLJX-GBXCKJPGSA-N 416.521 4.642 30 40 HJEB O=[N+]([O-])c1cc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)ccc1Cl 21486453 KNMAFPJUWVAOJL-BUVRLJJBSA-N 408.889 4.553 30 40 HJEB Cc1cccc(C)c1/N=C(\O)C1(N2CCN(C(=O)c3ccco3)CC2)CCCCC1 57551836 GKZFTOZDZUGBKH-UHFFFAOYSA-N 409.530 4.645 30 40 HJEB CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=C(Cl)C(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C 65739858 ZNUBISXESKUWMN-HHRTUPDESA-N 416.945 4.608 30 40 HJEB in-vitro Cc1noc2c1[C@H](c1cc(Br)ccc1O)C1=C(CC(C)(C)CC1=O)N2 72332306 PYMBZWYRVOSICT-INIZCTEOSA-N 403.276 4.652 30 40 HJEB O=C1/C(=C\c2ccc(-n3cncn3)c(F)c2)CCOc2c1ccc(Cl)c2Cl 84339175 BCVDVSYFHJNLDS-GHXNOFRVSA-N 404.228 4.762 30 40 HJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2cccs2)sc1C 102931786 OYGWXODJCLSSBD-UYTDBDHRSA-N 414.483 4.587 30 40 HJEB CCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](CO)NC(=O)OC(C)(C)C 140879405 QOKWGHLEDLDZTL-ACRUOGEOSA-N 417.631 4.685 30 40 HJEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Br)c1OC(C)C 408595189 LBNSHBAKXDDOSA-SSDVNMTOSA-N 403.276 4.667 30 40 HJEB C=CCc1cc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)ccc1OC 408706260 YVBYMOOGJCWQAX-UHFFFAOYSA-N 400.478 4.606 30 40 HJEB CCc1nnc(S)n1/N=C/c1c(C)n(Cc2ccc(Cl)cc2)c2ccccc12 408852478 GBPUPRXHDXHBOU-FSJBWODESA-N 409.946 4.976 30 40 HJEB O=C(O)c1ccc(COc2ccc(/C=N/Nc3ccc(C(F)(F)F)cn3)cc2)cc1 409067269 PZOZEUGUZCGECD-KBKYJPHKSA-N 415.371 4.824 30 40 HJEB CN(C)c1ccc(CN2CCCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)cc1 585295128 MRKZSYSJRWPLEQ-OAQYLSRUSA-N 418.570 4.947 30 40 HJEB Cc1nc2sc(C#N)c(N)c2c(C)c1CC(=O)c1ccc(Br)cc1 1436957 BFKUYZIKDJHKQO-UHFFFAOYSA-N 400.301 4.555 30 40 HJEB CCCCN(C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(OC)cc2)c2ccccc21 4116459 DZUHKXYWWNGRCN-OWSFEGEDSA-N 420.553 4.639 30 40 HJEB CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](OC(=O)CC)C[C@]4(C)[C@H]3CC[C@]12C 4217185 YXMVVUNPKPIUQA-QEALOGQNSA-N 416.558 4.772 30 40 HJEB in-vitro CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 6024729 FKTNEDDSVGBCPD-NRFANRHFSA-N 402.450 4.637 30 40 HJEB CCCNc1nnc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)s1 7873536 VDLGRBLKEFNWHF-LLVKDONJSA-N 421.617 4.681 30 40 HJEB C=CCc1ccc(OCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c(OC)c1 8103581 HOASMQSHGMRRMR-GOSISDBHSA-N 422.550 4.818 30 40 HJEB CN(C)/C=N/C(=O)[C@@H](c1ccc(Cl)cc1)c1nc2ccccc2nc1C(F)(F)F 8781950 VJABWZCRTCBZSV-HDDDNDSPSA-N 420.822 4.550 30 40 HJEB Cc1ccccc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc2C1=O 9053903 JHFKGAKYLHELJP-MTJSOVHGSA-N 410.422 4.518 30 40 HJEB CCc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccccc3)C(=O)c3ccccc32)cc1 100297336 KLOFIYOBHWLYRL-ROMGYVFFSA-N 416.502 4.619 30 40 HJEB CCc1ccc(/N=C2/S[C@H](CC(=O)Nc3c(C)cc(C)cc3C)C(=O)N2C)cc1 101650740 RIRPKMLONJHMGS-FYTMPNSFSA-N 409.555 4.764 30 40 HJEB O/N=C/c1cc(Br)cc(Br)c1OCc1cccc(F)c1 409042418 MWCICQPRNUOPDS-CNHKJKLMSA-N 403.045 4.738 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(N2CCCC2)c(F)c1 409401783 CDHIKJTUSYXYND-UHFFFAOYSA-N 412.468 4.685 30 40 HJEB N#C[C@H](NC(=O)c1ccccc1OCc1ccncc1)c1cccc(C(F)(F)F)c1 535070031 UFAHQFUXCATRSN-IBGZPJMESA-N 411.383 4.674 30 40 HJEB Cc1cc(Br)cc(C)c1OCC(=O)Nc1sc2c(c1C#N)CCCC2 1930500 PNYBZQKOXAMQHM-UHFFFAOYSA-N 419.344 4.895 30 40 HJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 2447724 URJSDBDFBOEKHS-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB C/C(=N\Nc1cc(C(F)(F)F)nc(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1 4713120 XSTFYYJWAUEJNB-BRJLIKDPSA-N 401.348 4.907 30 40 HJEB C=CCN1C[C@H](c2nc3ccccc3n2CCCOc2ccc(Cl)c(C)c2)CC1=O 4910468 SEQYMYZWCJLPBT-GOSISDBHSA-N 423.944 4.969 30 40 HJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 5499356 DGZUCDKSAKRECX-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB C=CCn1c(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)nc2ccccc21 5618811 NDZDNFKASDGIEB-UHFFFAOYSA-N 407.326 4.963 30 40 HJEB Cc1ccc(C(=O)N[C@H](C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)C(C)C)cc1 6204334 UVBFDVKRRFTFPO-DEOSSOPVSA-N 412.489 4.894 30 40 HJEB COc1cc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3onc(C)c32)ccc1O 13552455 JZLUKWHBONMASN-KSFYIVLOSA-N 402.450 4.655 30 40 HJEB O=C1Nc2ccccc2/C1=N\c1c(Cl)cc(Br)cc1Br 14923701 QZPSNKXWXGKOTK-UHFFFAOYSA-N 414.484 4.938 30 40 HJEB C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)cc1 15082763 DUOXJYWPUJWSAT-KRWDZBQOSA-N 421.449 4.739 30 40 HJEB CN1/C(=C\C(=O)COC(=O)c2cc3ccccc3cc2O)C(C)(C)c2ccccc21 18046055 ZOLSJBDDOJMUEY-UCQKPKSFSA-N 401.462 4.583 30 40 HJEB C=CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccccc2C)c2c(Cl)cccc21 32101049 ZFGSCFSZQSSXEG-QHCPKHFHSA-N 418.884 4.645 30 40 HJEB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)Nc1ccc(F)cc1C#N 79048836 RXKNKIVEDTYEOP-UHFFFAOYSA-N 416.378 4.700 30 40 HJEB Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 102611354 ARGNHGSSWNCYBE-MRJHHRETSA-N 414.417 4.530 30 40 HJEB CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(O)c(OC)c1 102801426 RGHSAHLQWHXAHA-MOBKVPTQSA-N 423.509 4.711 30 40 HJEB C=CCN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(Br)cc1 224731798 ADEPICKWHMUPBP-UHFFFAOYSA-N 400.725 4.792 30 40 HJEB N#Cc1cc(N)c(Cc2ccc(Cl)cc2)n1Cc1ccc(Br)cc1 225855554 QLMKCMPTXZMNBM-UHFFFAOYSA-N 400.707 4.997 30 40 HJEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)c(Cl)c3)NC2=O)ccc1OC 408739716 ZYUIJRJOXOKAHO-ZDLGFXPLSA-N 402.903 4.947 30 40 HJEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OC(C)=O 408752726 JTCYLEFPIYHEFR-WQRHYEAKSA-N 416.886 4.556 30 40 HJEB CCOc1ccc(Cl)cc1/C=C1\SC(=Nc2ccc([N+](=O)[O-])cc2)NC1=O 408811586 LQWYSIWHGXZMOQ-YBEGLDIGSA-N 403.847 4.539 30 40 HJEB CC1=NOC(=O)/C1=C/c1ccc(OCc2ccc(Br)cc2)c(Cl)c1 408937338 IVATXAGOTMLGTR-OVCLIPMQSA-N 406.663 4.998 30 40 HJEB CC[C@@H](C)Oc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC 408963440 NYBCPBNPNLQXSN-GNUZOCDUSA-N 412.511 4.773 30 40 HJEB CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccc(C(C)C)cc1 626429 ATZIGTFGSHRCPY-HSZRJFAPSA-N 402.494 4.818 30 40 HJEB CCOc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)ccc1OCC#N 4458496 ALVJBLGBNVPZLY-QHCPKHFHSA-N 417.440 4.898 30 40 HJEB C/C(=N\Nc1cc(C(F)(F)F)nc(-c2ccccc2)n1)c1ccc([N+](=O)[O-])cc1 4713121 RYWWXPRPFRBEGM-BRJLIKDPSA-N 401.348 4.907 30 40 HJEB Cc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(N4CCCCC4)nc(N)c32)c1 20635532 GANYPYKIJJDRJT-LJQANCHMSA-N 417.557 4.558 30 40 HJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccc(F)cc1 101226180 JNSPHLYCTQKIML-OCLJWFPGSA-N 417.893 4.625 30 40 HJEB O=C(O)c1ccc(/N=C2\S[C@@H](Cc3ccccc3)C(=O)N2[C@@H]2C[C@H]3CC[C@H]2C3)cc1 107598942 IQRZUYROAKIOPI-GQRLZYSOSA-N 420.534 4.748 30 40 HJEB CCCC[C@H]1SC(=Nc2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1=O 252429298 YTORJWCNYGVRPS-GOSISDBHSA-N 402.541 4.506 30 40 HJEB CC[C@H](C)c1ccccc1OCCn1cc(/C=N/NC(=S)NC)c2ccccc21 1296038 VOXKUOGSHQTSTD-STPJHCLOSA-N 408.571 4.662 30 40 HJEB C#CCOc1ccc(C[C@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl 6295412 FKQDHFNEZMJRLK-QGZVFWFLSA-N 406.290 4.817 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccco1 6303971 PHDILNQMLVTWKV-UHFFFAOYSA-N 409.298 4.762 30 40 HJEB Cc1c(C#N)c(NC(=O)CSc2nc3ccccc3s2)n(Cc2ccco2)c1C 8944284 YJMYADMRYRXRPL-UHFFFAOYSA-N 422.535 4.958 30 40 HJEB C/C(=N\OCC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Br)cc1 9066286 SJNZNPIABIUAAV-FOKLQQMPSA-N 415.209 4.847 30 40 HJEB COc1ccc(CC/N=C\c2cccn2-c2sc3c(c2C#N)CCCC3)cc1OC 13941960 IVFJLJMYSXSSPH-QQXSKIMKSA-N 419.550 4.968 30 40 HJEB Cn1cc(C(=O)/C=C/c2ccc(COc3ccc(Br)cc3Cl)o2)cn1 17092810 ZOJZZXWWONSUQH-AATRIKPKSA-N 421.678 4.904 30 40 HJEB Cc1ccc(CN2c3ccccc3C(=O)/C(=C\Nc3ccc(C)cc3)S2(=O)=O)cc1 20558770 SBFGZNKTCTYEJV-HZHRSRAPSA-N 418.518 4.790 30 40 HJEB C=CCn1c(-c2ccccc2)c(NC(=O)OCC)s/c1=N/N=C/c1ccc(O)cc1 23993956 UDSGMRRVBOLCNW-KOVWYDNOSA-N 422.510 4.611 30 40 HJEB O=S(=O)(Nc1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc(F)cc(F)c1 100007042 GNVYOBYQQRVMAN-UHFFFAOYSA-N 405.266 4.803 30 40 HJEB COc1ccc(/N=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)cc1Cl 408803275 NDAJMMISRMGYJI-OYKKKHCWSA-N 400.906 4.927 30 40 HJEB O=[N+]([O-])c1cccc(COc2ccccc2/C=N/c2ccc(N3CCOCC3)cc2)c1 408931290 JOEIQESTAFSMOA-KOEQRZSOSA-N 417.465 4.761 30 40 HJEB COc1cc(/C=N\c2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(C(=O)O)cc1 408966841 OLPZDMBQWSTUTF-QRVIBDJDSA-N 406.394 4.631 30 40 HJEB C=CCc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(OCC)c1OC 409066477 AUUGMSAOVJUOHD-UHFFFAOYSA-N 421.537 4.866 30 40 HJEB C=CCc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(OCC)c1O 409073206 VKYMVZOZBDJFRX-UHFFFAOYSA-N 421.537 4.953 30 40 HJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(Cl)cc1 1531208170 GFGGNDMFKIHLDN-JJFYIABZSA-N 418.722 4.992 30 40 HJEB C=CCN1C(=O)[C@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)c2ccccc21 4146225 SEVLWFJZPNJQSY-JYFHCDHNSA-N 407.473 4.616 30 40 HJEB C[C@H]1CCCN(CN2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)C1 4498726 LPRKJRQPJHJQEV-KERFUJQDSA-N 401.432 4.862 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)cc1 5446127 FFBMCFFWPVTHHK-FQEVSTJZSA-N 404.853 4.826 30 40 HJEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)NC(C)(C)C)n2)cc1 8843602 FWIPIPNUKDSDBE-UHFFFAOYSA-N 423.460 4.654 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4)ccc3C2=O)cc1OC 12862625 ZDWAISJMUITTPQ-XKZIYDEJSA-N 402.402 4.539 30 40 HJEB biogenic CCc1n[nH]c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)CC)C3)n1 21587371 UYLYJUDHIQFTDJ-LBPRGKRZSA-N 417.604 4.572 30 40 HJEB C=CCN(C(=O)[C@H]1CC(=O)N(c2ccccc2F)C1)c1nc(-c2ccccc2)cs1 24842927 KERUWCXLQGKRDG-KRWDZBQOSA-N 421.497 4.521 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4[nH]3)[C@H]2c2ccc(C)cc2)cc1 32624675 RANYBPDPEAKSPZ-QFIPXVFZSA-N 423.472 4.963 30 40 HJEB C=CCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc3c(cc21)OCCO3 101035372 BIILLVQZDJDTDR-QOCHGBHMSA-N 421.305 4.708 30 40 HJEB CCCC/N=C1/S[C@@H](C(=O)Nc2ccc(OCCC)cc2)CC(=O)N1CCCC 101519463 JLHYSNDKOAFJSO-VCGVYRDQSA-N 419.591 4.704 30 40 HJEB COCCCN1C2=C(C(=O)CCC2)C(c2c[nH]c3ccccc23)C2=C1CCCC2=O 408899515 UQRXTAVBNYZDQY-UHFFFAOYSA-N 404.510 4.618 30 40 HJEB COc1ccc([N+](=O)[O-])cc1/C=C1/SC(=Nc2cccc(Cl)c2Cl)NC1=O 408967255 UCJBOCARRKUECC-RIYZIHGNSA-N 424.265 4.802 30 40 HJEB C#CCOc1c(I)cc(CNc2ccc(C)cc2)cc1OCC 409119496 PVLHAJHSCKQISG-UHFFFAOYSA-N 421.278 4.622 30 40 HJEB C(=N/c1ccc(N2CCOCC2)cc1)\c1ccc(Sc2nc3ccccc3[nH]2)o1 1069318 UCZCGZVWIHJYAE-HZHRSRAPSA-N 404.495 4.894 30 40 HJEB CCCCCCCNC(=O)c1c(N)n(-c2ccccc2F)c2nc3ccccc3nc12 2233793 XIOWLXCCBPVIDB-UHFFFAOYSA-N 419.504 4.995 30 40 HJEB COc1ccccc1NC(=O)c1sc(NC(=O)CCc2ccccc2)c(C#N)c1C 4996313 OCCLKTCCISAUKG-UHFFFAOYSA-N 419.506 4.760 30 40 HJEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1(C)C 25662630 RRAQNKGVKSCOEA-GVZVNMCZSA-N 416.558 4.628 30 40 HJEB C=CCOc1c(Cl)cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc1OC 34746969 SJHWWBIPOHQICF-JJFYIABZSA-N 409.269 4.556 30 40 HJEB COC(=O)c1cc(/N=C/c2cc(Br)c(N3CCCC3)o2)ccc1Cl 59303016 TXWQVUJVLVYFNW-KEBDBYFISA-N 411.683 4.833 30 40 HJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(CC(C)C)C2=O)c(C)c1 96026159 UELNAPSSUCFNGM-TWMRLEJJSA-N 409.555 4.920 30 40 HJEB C=CCOc1ccccc1CN1[C@H]2CC[C@H]1c1cnc(N3CCC[C@H](C)C3)nc1C2 100487463 LWDXPZCQPRORQM-LEDOBFOHSA-N 404.558 4.540 30 40 HJEB CCCCCCCCCCCCNC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 104606245 GKEOXXIQICWNGW-LEWJYISDSA-N 401.595 4.898 30 40 HJEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 118912426 FIWQIMWULLZMPF-NVRZZMOUSA-N 406.522 4.923 30 40 HJEB Cc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1ccc([N+](=O)[O-])cc1 409101141 VVUDFFPJMGAHCU-VROXFSQNSA-N 403.364 4.862 30 40 HJEB CCOc1ccc(/N=C2/S[C@@H](Cc3ccc(OC)c(Cl)c3)C(=O)N2CC)cc1 409162405 VDHXBGWUIBGGDT-KFGJJWJMSA-N 418.946 4.941 30 40 HJEB CCOc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCC#N 409338246 GMVGRLADHWKCFC-CPNJWEJPSA-N 410.520 4.702 30 40 HJEB CC(=O)n1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 409403209 KZBNLWYJWZMATI-UHFFFAOYSA-N 406.445 4.561 30 40 HJEB COc1ccc(/C=N/c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c(O)c1 830527 ILZNBVVKQJQTCX-DHRITJCHSA-N 403.507 4.643 30 40 HJEB Cn1cc(/C=C2/Oc3cc(OCC(=O)OC(C)(C)C)ccc3C2=O)c2ccccc21 9423455 KJVJCQQXVXNEIZ-SRZZPIQSSA-N 405.450 4.515 30 40 HJEB Cc1cccc2cc(C#N)c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nc12 13503487 XXRUSTONQWUGEI-UHFFFAOYSA-N 418.547 4.958 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2)cc1 17123995 FAANGRNSSNMDEV-IBGZPJMESA-N 404.491 4.851 30 40 HJEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(C)c2)[C@H]1c1cccc(Cl)c1 18190976 PJJXWIKCVUBGJL-HXUWFJFHSA-N 411.885 4.811 30 40 HJEB C[C@@H]1CCCN(Cc2c(O)ccc3c2O/C(=C/c2cn(C)c4ccccc24)C3=O)C1 20647741 RZMFNFXKVJUALX-PLVXZXGYSA-N 402.494 4.732 30 40 HJEB CC(C)(C)c1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1 54358661 LOSZWEQTCLHNSB-UHFFFAOYSA-N 400.526 4.833 30 40 HJEB N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1N1CCN(c2cccc(Cl)c2)CC1 96346658 LHEPURQYENUSAE-UXHICEINSA-N 404.901 4.797 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccccc1F 102046366 LHOADFYZHVKOML-LJQANCHMSA-N 403.457 4.505 30 40 HJEB C=CCOc1ccc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)cc1 408810971 NDZJDIFWPKUJEH-UHFFFAOYSA-N 401.895 4.676 30 40 HJEB CCOc1cc(/C=N/n2c(S)nnc2CC)ccc1OCc1c(C)cc(C)cc1C 408874425 BHZSYZFCWVZJGX-ZMOGYAJESA-N 424.570 4.914 30 40 HJEB O=[N+]([O-])c1cc(/C=N\Nc2ccc(C(F)(F)F)cc2)cc(Br)c1O 408933070 HFPXTPDLVBBJQI-GXHLCREISA-N 404.142 4.528 30 40 HJEB CN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)SC1=Nc1ccc2c(c1)OCO2 408959625 CEOUYNOPLPRXQA-RSWGBMCDSA-N 421.522 4.639 30 40 HJEB CCCc1ccc(CN2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)o1 585295221 QQICUJWGUKYJIL-UHFFFAOYSA-N 407.543 5.078 30 40 HJEB CC(C)[C@@H]1Cc2c(C#N)c(SCc3ccccc3)cc(N3CCOCC3)c2CO1 2251588 CHOLCHYLONRRSM-QHCPKHFHSA-N 408.567 4.784 30 40 HJEB CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccs1)C1=C(CCCC1=O)N2 6855581 YNNOWEHUHQKVPQ-MRXNPFEDSA-N 401.557 4.534 30 40 HJEB C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4cccc(C)c4)sc3C)cc21 19820229 KUYZZLODMFDVNN-UHFFFAOYSA-N 419.506 4.591 30 40 HJEB COc1ccc(NC(=S)N/N=C2/C[C@H](c3ccccc3)Oc3ccccc32)cc1 33670299 SOFYZFQEJKHBCC-IVYNLYIOSA-N 403.507 4.910 30 40 HJEB N#Cc1ccc(SCC(=O)NC2(c3nc(-c4ccsc4)no3)CCCCC2)cc1 89781014 SAKWZKLARIGNEP-UHFFFAOYSA-N 424.551 4.738 30 40 HJEB C=CCn1/c(=N/C(=O)/C=C/c2ccccc2Cl)sc2cc(NC(C)=O)ccc21 100874932 AZTITMUOEHLKDN-WRLFMOQESA-N 411.914 4.641 30 40 HJEB C=CCc1cc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)cc(OC)c1O 408801926 XBRMOQFISAUNAA-UHFFFAOYSA-N 415.922 4.854 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccccc1O 409410912 AHOVNQCMXIHKGC-UHFFFAOYSA-N 408.527 4.691 30 40 HJEB CCOc1cccc(/C=N/n2c(-c3ccccc3Cl)nc3ccccc3c2=O)c1O 1572407 DMEZDUZTJMMDKT-AFUMVMLFSA-N 419.868 4.703 30 40 HJEB N#CCSc1ccccc1NC(=O)CN1CCc2sccc2[C@@H]1c1ccccc1 15034226 OADOEJHGJQAGSX-QHCPKHFHSA-N 419.575 4.950 30 40 HJEB COc1cccc([C@@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)c1 17016310 NBZPPJQYGIWMNQ-NRFANRHFSA-N 416.481 4.592 30 40 HJEB Cc1ccc(N(CCC#N)C(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1C 23107751 KFGWJTPLBLSHPB-UHFFFAOYSA-N 400.404 4.619 30 40 HJEB CCc1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)c1 38653244 LGFYIBRKLPMQRQ-UHFFFAOYSA-N 402.473 4.663 30 40 HJEB CCCc1noc(CCC(=O)Nc2ccc([C@H](C#N)c3ccccc3)c(Cl)c2)n1 70018799 RJLOLDMBAJDRIS-GOSISDBHSA-N 408.889 4.902 30 40 HJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 103734754 GKSPEDWYWCKWIS-UDWIEESQSA-N 423.341 4.650 30 40 HJEB CCOC(=O)c1cccc(/N=C\c2cc(Br)c(Br)o2)c1 408950471 FGTYTADJPKSUQW-IUXPMGMMSA-N 401.054 4.732 30 40 HJEB CCCOc1ccc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)O)c3)NC2=O)cc1 408990843 OKMDVRKYRXEWAF-YVLHZVERSA-N 416.886 4.719 30 40 HJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(C#N)cc3)cc12 409294082 LAVSAXXNYBLLNJ-UHFFFAOYSA-N 420.428 4.572 30 40 HJEB COC(=O)[C@@H]1C(=O)C=C(Nc2cccc(C(F)(F)F)c2)C[C@H]1c1ccc(OC)cc1 1080017 HWJJOBKUNHIIFR-ICSRJNTNSA-N 419.399 4.556 30 40 HJEB CCc1c(C)sc(NC(=O)c2ccccc2Cn2nc(C)c([N+](=O)[O-])c2C)c1C#N 2794678 VNLJLCKYAIEUTM-UHFFFAOYSA-N 423.498 4.513 30 40 HJEB O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1 5224988 PFMBCYDUCYEWJN-QPJJXVBHSA-N 406.419 4.766 30 40 HJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)c1 6274275 UHVLIENPFAGRAG-OAQYLSRUSA-N 418.449 4.555 30 40 HJEB CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1/N=C/C1C(=O)CCCC1=O 100772867 OPHTUAUNLOSIBE-LSHDLFTRSA-N 403.887 4.886 30 40 HJEB O=C(O)c1ccc(/N=C2/S[C@@H](Cc3ccccc3)C(=O)N2[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 100925575 IQRZUYROAKIOPI-XPVMVTDISA-N 420.534 4.748 30 40 HJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(C)c1C 409324863 VKCPQZJSKNQSEH-GFCCVEGCSA-N 415.335 4.510 30 40 HJEB N#Cc1cc(Oc2ccc(Br)cc2)c(-n2nnc3ccccc32)cc1C#N 2762294 CHMIEVOHDFCVSB-UHFFFAOYSA-N 416.238 4.719 30 40 HJEB COCCN1C(=O)/C(=C/c2cc(Cl)ccc2OC)S/C1=N\c1ccccc1 2789064 FIDRAURZLQSOQC-GTFONSFASA-N 402.903 4.599 30 40 HJEB N#C[C@H]1[C@H](c2ccccc2)[C@](C#N)(C(=O)c2ccccc2)[C@@H]2C=Cc3ccccc3N21 4016113 RGCFIAXIUKVGCX-MVVJZGTDSA-N 401.469 4.971 30 40 HJEB Cc1nnc(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)[nH]1 6588353 FACSGTCVSPXDFP-UHFFFAOYSA-N 415.478 4.643 30 40 HJEB COc1ccc([C@@H](CNC(=O)N(CCC#N)CC(C)C)c2c[nH]c3ccccc23)cc1 9497929 YRYNPUSBIGZLJD-JOCHJYFZSA-N 418.541 4.890 30 40 HJEB Cc1ccc(-c2c[n+](CC(=O)Nc3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1 16995168 BYMJXGBFGSOIJR-UHFFFAOYSA-O 401.317 4.643 30 40 HJEB CC(C)(C)c1cc([C@H]2C3=C(CCCC3=O)Nc3[nH]nc(O)c32)cc(C(C)(C)C)c1O 18200419 PJUITQBRDZSQDN-KRWDZBQOSA-N 409.530 4.980 30 40 HJEB COc1ccccc1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 59502976 QDRYNIGMAJYYOJ-LFVJCYFKSA-N 411.469 4.813 30 40 HJEB C[C@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@@]1(C(=O)O)c1ccccc1 100040590 ZCGOMHNNNFPNMX-DOSFMOCYSA-N 420.528 4.894 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(Cl)cc1Cl 408790261 OMHVIKBXFOTWBE-QGZVFWFLSA-N 400.261 4.735 30 40 HJEB COC(=O)c1ccc(/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)cc1 409188002 WFYDPYAQFLWYMA-AFUMVMLFSA-N 419.433 4.510 30 40 HJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O 409273978 AZUWCLUOFAERSE-UHFFFAOYSA-N 420.694 4.524 30 40 HJEB N#Cc1c(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)sc2c1CCC2 862716 MYBQIZSCEVFIQK-BBITVKMKSA-N 422.509 4.505 30 40 HJEB CCc1cccc(C)c1NC(=O)CSc1nc2cc(OC)c(OC)cc2cc1C#N 1355199 IMHYGHMMUVCVCY-UHFFFAOYSA-N 421.522 4.725 30 40 HJEB O=C(Nc1ccccc1C(F)(F)F)c1cc2nc(C(F)F)cc(C(F)F)n2n1 2114517 NITQSLBJRZYERB-UHFFFAOYSA-N 406.261 4.876 30 40 HJEB CN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)C1CCCCC1 4918901 YQYUETVPYWARMV-UHFFFAOYSA-N 408.523 4.657 30 40 HJEB Oc1c(Br)cc(Br)cc1/C=N/Nc1ccc(F)cc1F 4919118 IAPMTHLXJJHBDI-NGYBGAFCSA-N 406.024 4.641 30 40 HJEB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(Cl)c1Cl 8385223 AVKLHPPQKVUGCF-GUYLDNPGSA-N 422.337 4.974 30 40 HJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1 9360888 BOLMPVWCQYIQPE-SFHVURJKSA-N 420.292 4.608 30 40 HJEB CC(=O)n1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCC3)nc2ccccc21 9971556 QCOAWFWCSPNIHO-LBPRGKRZSA-N 424.551 4.628 30 40 HJEB CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)CCCC1=O 100140135 XILPRFRFFAFPNF-UHFFFAOYSA-N 422.447 4.883 30 40 HJEB COc1ccc(/C=C2/SC(=Nc3cc(Cl)ccc3Cl)NC2=O)cc1OC 408750094 XHYKTYSAYUDWCJ-LZYBPNLTSA-N 409.294 4.902 30 40 HJEB CCOC(=O)c1ccc(-c2ccc(/C=N/c3ccc(N4CCOCC4)cc3)o2)cc1 408931723 PJQXVGDQKALIJT-KOEQRZSOSA-N 404.466 4.711 30 40 HJEB COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(C)o2)C4=O)cc1 604405110 WVNSLBYTBHLOQU-ISRVBRPNSA-N 402.402 4.654 30 40 HJEB biogenic Cc1ccc(/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccccc3C(F)(F)F)S2)cc1C 996696 KYASERCCSIUFGP-MRXNPFEDSA-N 421.444 4.570 30 40 HJEB O=C1C=C(c2ccccc2)C[C@H](c2cccc([N+](=O)[O-])c2)[C@H]1n1nnc2ccccc21 1079178 HUHMNGGUYZENEP-HYBUGGRVSA-N 410.433 4.721 30 40 HJEB C/N=C1/S/C(=C\c2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)N1C 1098544 UTLIRENFLLZYSW-UOWSXMIYSA-N 411.708 4.894 30 40 HJEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(O)c(Br)c1 4691386 NYBXIQJSWFPLGA-FBCYGCLPSA-N 404.142 4.528 30 40 HJEB COc1ccc(OC)c([C@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)c1 4944937 BRRVKHAINMQDSI-GOSISDBHSA-N 411.885 4.885 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)CN1CCc2sccc2[C@H]1c1cccs1 8000750 CWILRIWVZAKYJQ-FQEVSTJZSA-N 413.955 4.921 30 40 HJEB COc1cccc([C@@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)c1 9483469 SEDQHLXGOFSLJO-ZHRRBRCNSA-N 402.450 4.655 30 40 HJEB N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1cccc2ccccc12)OCO3 35311828 XFZVDBIYDUHBQS-UHFFFAOYSA-N 413.458 4.719 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)C1CCN(c2ccc(-c3cccs3)nn2)CC1 49371955 JZMHNBWEBSOUGO-UHFFFAOYSA-N 423.929 4.585 30 40 HJEB CC1(C)CC2=C(/C(=N/Nc3ccccc3)C1)[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]([N+](=O)[O-])O2 100929253 JGJYXNZHKWDLBN-JITJBMDESA-N 422.441 4.854 30 40 HJEB Cc1ccc(Cl)cc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1C 408591488 UJFDVGSZWOKUBS-PFJLZUMASA-N 421.928 4.587 30 40 HJEB COC(=O)c1ccc(Cn2cc(/C=N\c3ccc4c(c3)OCO4)c3ccccc32)o1 409393589 QYSSALNHWAODPA-MYKKPKGFSA-N 402.406 4.549 30 40 HJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1 2063651 OQIHZVUJGCPTQJ-LJQANCHMSA-N 418.331 4.760 30 40 HJEB COc1ccc([C@H]2CC(=O)N(c3ccc(C)cc3)C3=C2C(=O)CCC3)c(OC)c1OC 4944917 RAMUVEFTFPDPAL-GOSISDBHSA-N 421.493 4.548 30 40 HJEB COc1ccc(C2=NN([C@@H](C#N)c3cccc(OC)c3O)[C@H](c3ccccc3)C2)cc1 5879984 SWVGDDFZYUUEOJ-GOTSBHOMSA-N 413.477 4.825 30 40 HJEB COc1ccc(-c2c(C)nn3c2NC2=C(C(=O)C[C@H](C)C2)[C@@H]3c2cccnc2)cc1 14163781 ASCFWFSHOKONEB-FATZIPQQSA-N 400.482 4.530 30 40 HJEB CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(N2CCN(c3ccccc3)CC2)n1 19820564 YBDCLPDYWCMSEO-UHFFFAOYSA-N 421.957 4.717 30 40 HJEB CC(C)C(=O)O/N=C/c1c(C(F)(F)F)nn(C)c1SCc1ccccc1Cl 3052480 UQEICTHKYJHFCA-GZIVZEMBSA-N 419.856 4.918 30 40 HJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC(C)C)cc1 4412615 CBPSBXKFIYDUBV-PNDGYVOYSA-N 420.509 4.705 30 40 HJEB CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O/N=C/c1c(F)c(F)c(F)c(F)c1F 5415580 YWCNCKHQKGMABV-NTASFUNQSA-N 402.146 4.850 30 40 HJEB C=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C(\C)c1ccncc1 5504482 WZSMPYYFNPFGLX-WWLRMTKNSA-N 400.454 4.572 30 40 HJEB C=CCN(Cc1cccs1)C(=O)CSc1nnc(Nc2ccc(C)cc2)s1 7043002 ZQPSTSKYIMWHAN-UHFFFAOYSA-N 416.597 4.959 30 40 HJEB C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1ccccc1C 8365544 DVWOAJXFDPUWCI-HNNXBMFYSA-N 413.572 4.632 30 40 HJEB Fc1cccc(Cl)c1/C=N/Nc1ccc(N/N=C/c2c(F)cccc2Cl)nn1 8398690 SSGUNDJGILWXMC-WDBPGAOMSA-N 421.238 4.954 30 40 HJEB CCOC(=O)c1c(/N=C/c2cc(Cl)cc(Cl)c2O)sc(C(=O)OC)c1C 9934824 SIQUINUSBYJDGR-IFRROFPPSA-N 416.282 4.783 30 40 HJEB O=C(/C(Br)=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 20457290 JVVPFBKBVWQHEB-ZROIWOOFSA-N 411.049 4.976 30 40 HJEB C=CCc1ccccc1OCCCn1c([C@@H]2CCCN2C(C)=O)nc2ccccc21 21787555 WPLUFMZVWMOJKB-QHCPKHFHSA-N 403.526 4.917 30 40 HJEB CCCCC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(OCC)c2O)cc1OC 32115408 BLPIJYKFRGMVTK-LPYMAVHISA-N 415.446 4.587 30 40 HJEB N#C[C@H](C(=O)CSc1ccc2c(c1)OCCO2)c1nc(-c2ccccc2)cs1 40063047 OYWSTWKPCZJEEX-MRXNPFEDSA-N 408.504 4.550 30 40 HJEB Cc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1C 101649865 YUXCSJSMVDKXRI-IJCFDHGGSA-N 415.946 4.855 30 40 HJEB C[C@@H]1[C@@H](NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)CCC[C@H]1C 102211881 ZVVSEKTTYINHBV-UWVAXJGDSA-N 422.550 4.807 30 40 HJEB Cc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102879963 XCLMISQERPYBDJ-HVESIFNPSA-N 410.520 4.756 30 40 HJEB CCOc1cc(/C=N/OCc2ccccc2C#N)ccc1OCc1ccccc1C#N 408592351 MGBBAZMUPYGBMB-LQKURTRISA-N 411.461 4.958 30 40 HJEB C#CCOc1c(Cl)cc(Cl)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409045435 PMWFJXGDGYKHKU-TXNBCWFRSA-N 411.104 4.719 30 40 HJEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1ccccn1 409118087 OTVFPEXNIDAGRN-BHGWPJFGSA-N 403.364 4.862 30 40 HJEB COC(=O)c1cccc(/N=C\c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)c1 409187377 PQTYNDDBDZZVEI-QFEZKATASA-N 419.433 4.510 30 40 HJEB C=CCn1c(=O)c2ccccc2n2c(SCc3ccc(Cl)cc3Cl)nnc12 3291792 UWUREQVFIJOANN-UHFFFAOYSA-N 417.321 4.829 30 40 HJEB N#CCSc1ccccc1NC(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1 3346728 MYLZZGLFDOEPRE-UHFFFAOYSA-N 420.465 4.690 30 40 HJEB Cc1cc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)c2ccccc2n1 3450515 KBBTYXWDCLYYIL-UHFFFAOYSA-N 417.519 4.811 30 40 HJEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1S[C@H]1CCS(=O)(=O)C1 5589930 JNBBPYNPWZLCRP-SFHVURJKSA-N 406.532 4.566 30 40 HJEB C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S 6692233 QDKZNDCDLSVHDW-ATVHPVEESA-N 409.561 4.988 30 40 HJEB C[C@@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)Nc4ccc(C#N)c(Cl)c4)cc3c2C1 14014056 MGYMPMDDKMKVSU-CYBMUJFWSA-N 421.884 4.613 30 40 HJEB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1cccc(C)c1 19927621 CMHNIYIBUGVRRC-UHFFFAOYSA-N 411.918 4.529 30 40 HJEB COc1ccccc1-c1n[nH]c(/N=C(\O)CSCc2nc3ccccc3s2)n1 48290711 OAPVBFHTBAVICK-UHFFFAOYSA-N 411.512 4.611 30 40 HJEB CCCCCCCCSC(SCCCCCCCC)[C@@H](O)[C@@H](O)[C@H](O)CO 104215662 ABBLQBVOPDTFFK-AABGKKOBSA-N 424.713 4.575 30 40 HJEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 408729079 XJDMIVBTQAHFNH-DLDWZMQXSA-N 415.276 4.785 30 40 HJEB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccccc3Cl)o2)cc1C 408867327 IFWNQTLYISQAGA-WYMPLXKRSA-N 409.873 4.555 30 40 HJEB COc1cc(Br)c(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc1OC 408977026 CEMYVRATZIPWRH-UHFFFAOYSA-N 424.298 4.958 30 40 HJEB CCOc1cc(/C=N\OCc2ccccc2)ccc1OCC(=O)Nc1ccccc1C 409011893 OXUQNCCFEJJOMI-QQXSKIMKSA-N 418.493 4.962 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1cccc(OC)c1 2450206 YDXXVZCDUXUUKK-UHFFFAOYSA-N 422.554 4.994 30 40 HJEB NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(OCc2ccccc2)cc1 5009249 BOOXVNUXWMSXHA-UHFFFAOYSA-N 413.502 4.592 30 40 HJEB COc1cccc(COc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2)C3=O)c1 5932581 LTFCLXYUELTZII-CFRMEGHHSA-N 418.445 4.908 30 40 HJEB biogenic COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccccc4C)ccc3C2=O)c1OC 12662819 HPUBVNARHQOEBN-XKZIYDEJSA-N 416.429 4.848 30 40 HJEB biogenic C[C@@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@H]2c1ccc(Cl)cc1Cl 22608257 JLEXHKHZUYZXJH-WJWGPLDTSA-N 417.218 4.872 30 40 HJEB O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccccc1C(=O)c1ccccc1 32908466 YBQVWKAGMHFXOO-UHFFFAOYSA-N 402.453 4.965 30 40 HJEB CCOc1cccc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1O 38162645 AUMAIWDTYARHPR-DHRITJCHSA-N 420.852 4.996 30 40 HJEB CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] 102801608 KLDSMTVWVMGSQO-NHFXJNLRSA-N 408.454 4.597 30 40 HJEB CC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1ccc(Br)cc1 408731933 QWTLBVAXNSCHNJ-SFHVURJKSA-N 401.329 4.748 30 40 HJEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc3c(cc2Cl)OCO3)S1 408874865 BPDWEMRMHRBPTH-BNCCVWRVSA-N 407.278 4.922 30 40 HJEB CC1=NOC(=O)/C1=C/c1cc(Br)ccc1OCc1cc(C)cc(C)c1 408938576 LAWKFGJEKLJIJS-VCHYOVAHSA-N 400.272 4.961 30 40 HJEB CCOc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc(OCC)c1OCC 803458 SYOOXULOMWAXRC-UHFFFAOYSA-N 414.527 4.947 30 40 HJEB Cc1c(Cl)cccc1/N=C1\S[C@@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1C 1000743 FRACDLCLZLLKKV-JJXNMMKVSA-N 422.337 4.892 30 40 HJEB N#Cc1c(SCC(=O)OCc2ccccc2)nc2c(c1-c1ccccc1)CCC2 2361458 MMIUSJCASAFAHO-UHFFFAOYSA-N 400.503 4.944 30 40 HJEB CCc1ccc2nc(SCC(=O)Nc3sc(C)c(C)c3C#N)c(C#N)cc2c1 4848940 SODCDHJMXFJJPL-UHFFFAOYSA-N 406.536 4.950 30 40 HJEB N#Cc1ccc(OC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)cc1 7976221 ZSRFRWKVDKYYAK-UHFFFAOYSA-N 408.523 4.566 30 40 HJEB C[C@@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@H]2c1ccc(Cl)c(Cl)c1 22608265 YNLSNURNEIOQJV-WJWGPLDTSA-N 417.218 4.872 30 40 HJEB C[C@H](c1cccs1)N(C)CC(=O)Nc1c(C#N)c2c(n1-c1ccccc1)CCCC2 32824028 UTXAKMWAPQAEOH-QGZVFWFLSA-N 418.566 4.921 30 40 HJEB COc1ccccc1/N=N/C(=N\Nc1ccccc1OC)C(=O)Nc1ccccc1 104191521 BOTYLIAGVOSWOZ-IEBJKEOESA-N 403.442 4.852 30 40 HJEB C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)CC(C)C)[C@@]2(C)[C@H]3C(=O)C=C(C)[C@H]2[C@H]3C1(C)C 105154815 SCDIIKOGQOUENK-YDLJUMDKSA-N 416.558 4.650 30 40 HJEB biogenic,in-vitro CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118918513 ZXQPFGVRKHFTFV-MCPUEVJFSA-N 417.546 4.728 30 40 HJEB CCOCCN1C(=O)/C(=C/C=C/c2ccc(N(C)C)cc2)S/C1=N/c1ccccc1 408928762 HWZJGZKYOGJNFC-RVCWEWMSSA-N 421.566 4.949 30 40 HJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(Cl)c2)C1=O 409124633 LDWOHKXVZMECQT-WOJGMQOQSA-N 417.292 4.960 30 40 HJEB CCN(CC)c1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1 409133128 ZQJDBDAYZRYBGP-AQTBWJFISA-N 413.930 4.587 30 40 HJEB CCOc1c(I)cc(/C=C2\Cc3ccccc3C2=O)cc1OC 409371034 FHUPCGSQWLVPMY-RIYZIHGNSA-N 420.246 4.521 30 40 HJEB Cn1c(/N=C/c2cc(Br)cc(Br)c2O)nc2ccccc21 2267299 STHMNISTADVPBA-QGMBQPNBSA-N 409.081 4.555 30 40 HJEB C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCCC 4066548 NAVJFZFNQLZZGA-JOCHJYFZSA-N 409.526 4.809 30 40 HJEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1N/N=C/c1cccc(OC)c1OC 5456099 SLBQVXGXJSRUEL-VULFUBBASA-N 413.481 4.693 30 40 HJEB COc1ccc(OC)c(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@@H](C)C3)C2=O)c1 8990334 KSDNAWGLLRTINZ-IHBCXDABSA-N 423.509 4.504 30 40 HJEB CC(C)c1cc(N2CCN(CCc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N 53517007 PYFAUPDLTSLYNK-UHFFFAOYSA-N 423.564 4.847 30 40 HJEB Cc1csc(Sc2ccc(NS(=O)(=O)c3cccc(C#N)c3)c(C)c2)n1 58168313 BWWAENRWRMVOSL-UHFFFAOYSA-N 401.538 4.584 30 40 HJEB Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2nc3ccccc3s2)cc1 67317224 LBVKSVFZJTYTGC-HYARGMPZSA-N 422.535 4.852 30 40 HJEB C=CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OC 408527719 BLJNORODHYHJLT-ATVHPVEESA-N 400.887 4.805 30 40 HJEB Clc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1 4954195 VKCBAZVITPZVMG-HZHRSRAPSA-N 407.909 4.705 30 40 HJEB COc1ccc2[nH]c3c(=O)n(/N=C/[C@@H](C)Cc4ccc(C(C)(C)C)cc4)cnc3c2c1 5164450 UCXWKCOYRLZGAS-JZNDDVEWSA-N 416.525 4.897 30 40 HJEB N#Cc1ccccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12 17088404 GXZJEDBRPZPGSH-UHFFFAOYSA-N 410.296 4.601 30 40 HJEB O=[N+]([O-])c1ccc(N/N=C2\C[C@@H](c3ccccc3)Oc3ccccc32)c([N+](=O)[O-])c1 17352244 AVBFPPASPXEMCY-XJQMLFBMSA-N 404.382 4.843 30 40 HJEB Cc1nn(-c2ccccc2C(=O)O)c2c1[C@@H](c1ccsc1)C1=C(CCCC1=O)N2 18199206 WDKPGNZPNLXBTO-LJQANCHMSA-N 405.479 4.505 30 40 HJEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(Cl)c1 27533341 LIKSSSNTKZAYHH-OXQOHEQNSA-N 423.896 4.588 30 40 HJEB O=[N+]([O-])c1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1 59099031 PAVLBQFFZCLOJY-GIJQJNRQSA-N 403.261 4.927 30 40 HJEB CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(OC)c(OC)c1 102801760 PTUTWGLGOKCGLA-HOGKFDNTSA-N 423.509 4.706 30 40 HJEB N#Cc1c(OCc2ccccc2Cl)nn(Cc2ccc(Cl)c(Cl)c2)c1N 225847136 DLEKEYHTNOCHCV-UHFFFAOYSA-N 407.688 4.924 30 40 HJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cccs3)c2C#N)C1 408627098 KAHPWZBKJOCZPU-NSHDSACASA-N 403.598 4.959 30 40 HJEB Cc1cc(Cl)ccc1Oc1cc(-n2nc(C)c(C#N)c2N)nc(-c2ccccc2)n1 644451 ADAKRUWZORAKHS-UHFFFAOYSA-N 416.872 4.846 30 40 HJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1 2063650 OQIHZVUJGCPTQJ-IBGZPJMESA-N 418.331 4.760 30 40 HJEB Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1 2351144 APZQDHATILURDC-AFUMVMLFSA-N 403.869 4.820 30 40 HJEB O=C1CCCC2=C1[C@H](c1ccccc1F)CC(=O)N2c1ccc(Br)cn1 4944966 LHEPPDDWYYDKSS-AWEZNQCLSA-N 415.262 4.511 30 40 HJEB N#Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3[C@@H]2c2c[nH]c3ccccc23)cc1 13957633 NOXNSCVKNJBDRR-RUZDIDTESA-N 420.472 4.614 30 40 HJEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NC2CCCC2)cc1C 32828804 AUDGYINFMBXNML-NRFANRHFSA-N 420.538 4.640 30 40 HJEB CC(=O)Nc1ccc(/C=N\CCCCCC/N=C\c2ccc(NC(C)=O)cc2)cc1 104063771 KKQWUJAYALCWRR-MFYXSQMNSA-N 406.530 4.702 30 40 HJEB C#CCOc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1Br 408817426 VWXFFBYWFXVOEX-ATVHPVEESA-N 414.280 4.702 30 40 HJEB C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OCC 409054174 RWXSTRHWGFYTJT-STZFKDTASA-N 407.491 4.642 30 40 HJEB Cc1ccc(Cn2c(C)c(C=Nn3c(O)nc4ccccc4c3=O)c3ccccc32)cc1 409349026 QIXSJINCNNGFQC-UHFFFAOYSA-N 422.488 4.604 30 40 HJEB C=C(C)CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)CO[C@@](C)(CC)C3 1253318 QRYDDCJNFGAXEK-QHCPKHFHSA-N 407.539 4.690 30 40 HJEB CCCCCCCNC(=O)/C(C#N)=N\Nc1ccc2nc(-c3ccccc3)[nH]c2c1 8385549 ZDVMWBGKKNVMQK-ANYBSYGZSA-N 402.502 4.608 30 40 HJEB CSc1nc(C2CC2)cc(C(=O)N[C@H](C)c2ccc(Br)cc2)c1C#N 12783695 HHSSNCAVQZSFHF-LLVKDONJSA-N 416.344 4.806 30 40 HJEB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)cc1 13282624 UPJPNWZTYBTAHN-HSZRJFAPSA-N 402.494 4.610 30 40 HJEB C=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])c(Cl)c3)o2)SC1=S 16138343 CXPGRQJFFSMFAE-OQLLNIDSSA-N 406.872 4.895 30 40 HJEB O=C1CCCC2=C1[C@@H](c1ccc(F)c(Br)c1)c1cc3c(cc1N2)OCO3 18199372 WSQBLHJGJFXWBB-IBGZPJMESA-N 416.246 4.881 30 40 HJEB C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 19973814 QPFNZZXMHGAWOT-UHFFFAOYSA-N 403.522 4.672 30 40 HJEB CC(C)(C)c1ccc(-c2nnc(S)n2/N=C/C=C\c2ccccc2[N+](=O)[O-])cc1 28352198 ISMFQQCIYMEFJL-VQROCRMKSA-N 407.499 4.987 30 40 HJEB Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)Nc3ccc(F)cc3F)nc2c1 35291514 XBAPAXFQAGHXIG-UHFFFAOYSA-N 409.440 4.625 30 40 HJEB C=C(C)CSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)o1 51353973 UYUAQWMKSBLWRL-UHFFFAOYSA-N 421.522 4.900 30 40 HJEB CC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccccc2F)cc1 101621176 BFYOCTQCBOYNJV-HOGKFDNTSA-N 415.420 4.655 30 40 HJEB O=C(COc1ccccc1C=C1C(=O)c2ccccc2C1=O)Nc1cccc(Cl)c1 408574616 AITTXDCABJDLNY-UHFFFAOYSA-N 417.848 4.820 30 40 HJEB Cc1cc(/C=N/Nc2nc3ccccc3n2C)c(C)n1-c1ccc(Cl)c([N+](=O)[O-])c1 408665423 TXZGSIBNXAXPMI-FSJBWODESA-N 422.876 4.988 30 40 HJEB CCN1C(=O)/C(=C\c2cccc(OC(C)C)c2)S/C1=N\c1cccc(C(=O)O)c1 409073899 UIVGXGKGCKSHCC-FFXWWKDOSA-N 410.495 4.796 30 40 HJEB N#Cc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 409308036 VXCDIQVBTWTZBQ-UHFFFAOYSA-N 418.378 4.836 30 40 HJEB CN(C)c1ccc(/C=C/C(=O)/C=C(\C=C\c2ccc(N(C)C)cc2)OB(F)F)cc1 1529028413 REYKHNSZPNPCFO-DESYYKRASA-N 410.273 4.939 30 40 HJEB CCOC(=O)c1ccc(/N=C/c2c(O)c([N+](=O)[O-])cc3oc4c(c23)CCCC4)cc1 4811838 ATGRRYYKVWHFEH-FSJBWODESA-N 408.410 4.853 30 40 HJEB COc1ccc(/N=C2\Sc3nc4c(C)cc(C)cc4cc3CN2CCCO)cc1 4858453 BETDHWZUPYOINC-VHXPQNKSSA-N 407.539 4.838 30 40 HJEB N#Cc1c(NC(=O)Cn2ccc3cc(Br)ccc32)sc2c1CCCC2 6815921 WBJICRRGKRLUKY-UHFFFAOYSA-N 414.328 4.854 30 40 HJEB CC(=O)c1cccc(NC(=O)CCCSc2nc(C)cc(C(F)(F)F)c2C#N)c1 8843580 ZXCMZRJQKQVLJY-UHFFFAOYSA-N 421.444 4.994 30 40 HJEB C[C@H](Sc1nc2c(n1-c1ccccc1)CCCC2)C(=O)Nc1ccccc1C#N 21120410 RSCRGBOYFKLALY-INIZCTEOSA-N 402.523 4.742 30 40 HJEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C)c(OC)c2)SC1=S 26681038 KJPARZQIPACKCH-MOSHPQCFSA-N 411.548 4.970 30 40 HJEB CC(C)c1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(C#N)cc2c1 35288914 MEDVWGWBOJTSJY-UHFFFAOYSA-N 405.479 4.689 30 40 HJEB COCc1cc(C)nc(N/N=C/c2cc(C)n(-c3ccc(C)c(C)c3)c2C)c1C#N 59640703 SXVQQDPXGZELJJ-LGJNPRDNSA-N 401.514 4.878 30 40 HJEB C=CCOc1ccc(C(=O)Nc2ccccc2I)cc1OCC 408534583 VPQJZGRCXICBPW-UHFFFAOYSA-N 423.250 4.507 30 40 HJEB O=C1/C(=C/c2ccc3c(c2)OCCO3)S/C(=N\c2ccccc2)N1Cc1ccco1 408917269 QDDDXKOWGYEKAG-PZUCIDFCSA-N 418.474 4.855 30 40 HJEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(N(C)C)c(Br)c3)S2)cc1 408962801 VFLLTVPFWXLLAG-GZTJUZNOSA-N 416.344 4.715 30 40 HJEB COC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C\c2sccc2C)C1=O 408988438 QUZVJWDAIKFRKV-GDNBJRDFSA-N 418.312 4.696 30 40 HJEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1cccc(C)c1 409361660 PJCCPRSNKBCKMS-UHFFFAOYSA-N 424.595 4.937 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4F)ccc3C2=O)cc1OC 2103465 IWQZNQKUFLUCEQ-UUYOSTAYSA-N 420.392 4.678 30 40 HJEB biogenic N#Cc1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2cc(Cl)ccc2Cl)c1=O 3252331 AODDUUDENDDBPC-UHFFFAOYSA-N 419.651 4.606 30 40 HJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)c(C)c1 5578353 IHGRUDSAZWJHBE-KRWDZBQOSA-N 401.919 4.513 30 40 HJEB Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 6187890 CRJDZPPDQNSEDH-OAQYLSRUSA-N 414.417 4.686 30 40 HJEB CN(C)C(=O)COc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1 6510691 NHOYAXVNTIZFFV-LICLKQGHSA-N 415.489 4.629 30 40 HJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 9374744 PWBBGJXFROUVAD-GOSISDBHSA-N 420.292 4.527 30 40 HJEB CC(C)C(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C 14611890 AYAUOXWJIWVPSO-CQSZACIVSA-N 414.498 4.527 30 40 HJEB biogenic,in-vitro COc1ccc(OC)c(/N=C2\SCCCN2C(=O)c2ccc(OC(F)F)cc2)c1 15981852 OMNUEISZVSJDFQ-ATJXCDBQSA-N 422.453 4.572 30 40 HJEB N#Cc1c(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)sc2c1CCC2 18256157 MYBQIZSCEVFIQK-MYNGYRLFSA-N 422.509 4.505 30 40 HJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2ccc(F)cc2)cc1 102597500 JPRUFKDVJSQUHR-MOBKVPTQSA-N 417.436 4.769 30 40 HJEB COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)c1 102801502 BOWPPDMDZVRKQE-JBCNATCCSA-N 419.864 4.975 30 40 HJEB C=CCOc1ccc(NC(=O)C2(C)COC3(CCCCC3)OC2)cc1C(F)(F)F 225953661 NWTLJBCIUYZUOR-UHFFFAOYSA-N 413.436 4.922 30 40 HJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1cccc2ccccc12 408588186 IFFTXISSXFMSNE-PREIPKMISA-N 423.516 4.778 30 40 HJEB CC(=O)c1ccc(/N=C/c2cc(Br)c(I)o2)cc1 408950958 GZMBGYLEXMIMBY-FRKPEAEDSA-N 418.028 4.600 30 40 HJEB CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccc2ccccc2c1 408961804 FENMEMQDVKCQAS-AXLQFZPTSA-N 405.435 4.687 30 40 HJEB CC1=NOC(=O)/C1=C\c1cc(Cl)cc(Cl)c1OCc1ccc(C(=O)O)cc1 409088898 LANRQGYVQFTSBP-CHHVJCJISA-N 406.221 4.587 30 40 HJEB C=CCN1C(=O)S/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O 409099591 RESBHKPEFGQCOH-UDWIEESQSA-N 419.462 4.820 30 40 HJEB COc1cccc(/C=N\c2ccc(C)c([N+](=O)[O-])c2)c1OCc1ccc(C(=O)O)cc1 409190817 WMRZWHNFWWQWBH-CFRMEGHHSA-N 420.421 4.940 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C(C)C)cc2)cc1 4952245 UAOSDEPZQDPXRW-FYYLOGMGSA-N 419.521 4.876 30 40 HJEB COc1ccc(C(=O)/C(=C(\S)Nc2ccc(F)c(Cl)c2)[n+]2ccccc2)cc1 6490623 SWPGOVDJJSGVAY-UHFFFAOYSA-O 415.897 4.826 30 40 HJEB Cc1ccc(Nc2nnc(SCC(=O)N(CCC#N)c3ccc(C)cc3)s2)cc1 9469888 BWQWUBIKYIPHSU-UHFFFAOYSA-N 423.567 4.938 30 40 HJEB N#Cc1cc(-c2nc(-c3ccccc3)cs2)c(N)nc1SC[C@@H]1CCCCO1 22132823 UUWODSMFOVTYRE-INIZCTEOSA-N 408.552 4.987 30 40 HJEB O=C(O)/C=C/C(CC(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F 100502049 TYAQUDYBEOYBNP-OWOJBTEDSA-N 404.122 4.961 30 40 HJEB C[C@H]1CC[C@@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C=O)N2C1 118936283 LHZGBHHAQLAXEG-YVOQUZMQSA-N 411.630 4.834 30 40 HJEB C=C(C)COc1cccc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)c1 219780625 GHCVROWLJRILKL-UHFFFAOYSA-N 400.478 4.824 30 40 HJEB CCOC(=O)c1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc1 408862006 WFMBZLSCSJSDPG-BOPFTXTBSA-N 400.887 4.717 30 40 HJEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OCC 409158452 LEHYEPBSRLIOCJ-FYJGNVAPSA-N 420.490 4.758 30 40 HJEB N#Cc1c(SCC(=O)Nc2cccc(F)c2)nc2c(c1-c1ccco1)CCCC2 715877 WFEAERVZEPSEGT-UHFFFAOYSA-N 407.470 4.962 30 40 HJEB CCCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccco1 2440887 AHYNYEPDBARWFU-UHFFFAOYSA-N 415.497 4.906 30 40 HJEB N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3cc4ccccc4o3)C2)c1 5413608 WYFITHYNDGARDU-SIKLNZKXSA-N 421.500 4.752 30 40 HJEB biogenic,in-vitro COc1cc(/C=C/C(=O)N2CCC[C@H]2c2nc3ccccc3s2)ccc1OCC#N 8071833 KWJXYMOBXANZCC-CKDFRHGISA-N 419.506 4.584 30 40 HJEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccccc1)c1ccco1 9271239 LNKCPKIZFKOFDB-GOSISDBHSA-N 420.421 4.811 30 40 HJEB C=CCN/C(S)=N/N=C\c1ccc(OCc2ccc(C(C)(C)C)cc2)c(OC)c1 12374249 RYTQYOWPSBURRS-MYYYXRDXSA-N 411.571 4.967 30 40 HJEB Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2cccs2)n(Cc2cccs2)c1C 12676123 VJQZGXXHOUNBMY-LJQANCHMSA-N 424.595 4.924 30 40 HJEB CCCCN(C)Cc1c(O)ccc2c1O/C(=C\c1cn(C)c3ccc(OC)cc13)C2=O 28182445 SIVSCNMMVNFCKR-FMCGGJTJSA-N 420.509 4.741 30 40 HJEB CCOc1cc(/C=C2\C(=O)ON=C2C)cc(Br)c1OCc1ccccc1 96193680 FWZJHZPBOADYJN-SXGWCWSVSA-N 416.271 4.743 30 40 HJEB Cc1cccc(C)c1NC(=O)COc1ccccc1C=C1C(=O)c2ccccc2C1=O 408575338 KAURLQJHOGZVIS-UHFFFAOYSA-N 411.457 4.784 30 40 HJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(F)c1 409325711 ZXJSOURTELJUEH-GFCCVEGCSA-N 402.267 4.694 30 40 HJEB C#CCOc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531383545 KNLOQPSUBIIYOE-WGOQTCKBSA-N 413.864 4.611 30 40 HJEB C=CCOC(=O)c1c(N)n(-c2ccc(CCCC)cc2)c2nc3ccccc3nc12 2371801 XPLCSNAMWAPZDK-UHFFFAOYSA-N 400.482 4.841 30 40 HJEB COc1ccc([C@@H]2CC(=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1OC 4944844 BFZZNTTYEGRFCW-SFHVURJKSA-N 405.494 4.868 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1Cl 5499302 KOSSDHHZZIOKNH-UHFFFAOYSA-N 402.882 4.654 30 40 HJEB N#Cc1cc2c(nc1SC/C=C/CSc1nc3c(cc1C#N)CCC3)CCC2 5588961 OUWIPIGLFUPIOS-OWOJBTEDSA-N 404.564 4.638 30 40 HJEB Cc1cc(C)nc(NC(NC(=O)c2cccc(F)c2)(C(F)(F)F)C(F)(F)F)c1 6075993 SYJJMVHTDOPJFI-UHFFFAOYSA-N 409.305 4.500 30 40 HJEB CCOC(=O)c1sc(NC(=O)COc2ccc([C@H](C)CC)cc2)c(C#N)c1C 7072872 PJDZMTNOUWSKNG-CYBMUJFWSA-N 400.500 4.636 30 40 HJEB COC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)cc1 9482682 DDLRIJCIMLLXKK-XMMPIXPASA-N 404.510 4.784 30 40 HJEB C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)SC1=S 59418072 QVIKXQYRKIAFOO-XDHOZWIPSA-N 415.511 4.801 30 40 HJEB CCCCCCCCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)OCC)cc1 97981679 RRVKEOUMYQOAQZ-FQEVSTJZSA-N 404.576 4.782 30 40 HJEB COc1cc(N2[C@]3(C#N)CCCC[C@@H]3C[C@H]3CCCC[C@]32C#N)cc(OC)c1OC 102667234 UMSNJLWXIOEGHP-LFVIRAHLSA-N 409.530 4.828 30 40 HJEB C=CCN(c1cccc(Br)c1)S(=O)(=O)c1ccc2ccccc2c1 225046175 KTCYNBFOGPCWRE-UHFFFAOYSA-N 402.313 4.984 30 40 HJEB O=C(O)c1cc(N/N=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)ccc1Cl 409215178 XXTAWORPCAACEN-YVNNLAQVSA-N 412.789 4.580 30 40 HJEB C#CC[C@H]1CCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 1533969564 WXXAWJZYHJZXBE-AWEZNQCLSA-N 413.399 4.702 30 40 HJEB Cc1cccc(NC(=O)c2sc(NC(=O)Cc3ccccc3)c(C#N)c2C)c1C 871232 XBUPQVKQWGLJQD-UHFFFAOYSA-N 403.507 4.979 30 40 HJEB C=CCN(C(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1OCC 4966808 QCLLZVXCONWMRK-NRFANRHFSA-N 412.555 4.575 30 40 HJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)cc1 4993268 MYOZUQPIMJUKNO-HSZRJFAPSA-N 402.494 4.610 30 40 HJEB O=C1c2ccccc2C(=O)c2cc(C/C=N/OCc3ccc(F)cc3Cl)ccc21 5685341 UQTPJVORGFOEGJ-NSKAYECMSA-N 407.828 5.000 30 40 HJEB Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 8997038 FQAXBGFUSZFPNI-LJQANCHMSA-N 408.841 4.728 30 40 HJEB COc1ccc(OC)c([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3onc(C)c32)c1 9482075 KYFDNVNWBPHYJY-MWTRTKDXSA-N 416.477 4.958 30 40 HJEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 16976891 CZTBDPLTXGRZAB-GOSISDBHSA-N 412.283 4.522 30 40 HJEB COc1ccc2cc(C#N)c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc2c1 35314351 CMJATVGVTWNWDH-UHFFFAOYSA-N 401.850 4.638 30 40 HJEB O=C(O)C[C@H](O)CC(=O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 67665315 GSCOCVOFYBEZGB-TZZQJPOUSA-N 419.452 4.726 30 40 HJEB in-vitro CC(C)COc1ccccc1[C@@H](CC(C)C)NC(=O)C(=O)Nc1ccc(CC#N)cc1 95405972 YYUFUDWZCJFPDO-JOCHJYFZSA-N 421.541 4.630 30 40 HJEB CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC(=O)C(O)=C1O 100228749 QAQJMLQRFWZOBN-UWJYYQICSA-N 414.539 4.625 30 40 HJEB endogenous,in-man Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(Cl)cc2)n1 102931022 GVFDWYLCZCJLEU-SELCWUDQSA-N 410.882 4.731 30 40 HJEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1ccc(N2CCCC2)c(F)c1 409068729 BSLVEGATEBFBPJ-WQRHYEAKSA-N 401.894 4.971 30 40 HJEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O 409123999 JPWCQTUDTGIDOF-VCHYOVAHSA-N 403.265 4.651 30 40 HJEB Cc1c(Cl)cccc1/N=C1\S[C@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1C 1000741 FRACDLCLZLLKKV-LTUQMTLXSA-N 422.337 4.892 30 40 HJEB CC(C)(C)C(=O)O/N=C1\C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21 3063878 ZVWNCZXHMXSAGO-QJOMJCCJSA-N 405.281 4.834 30 40 HJEB N#CC1(C#N)[C@@H](c2cc3c(cc2Cl)OCO3)[C@H]1C(=O)C12CC3CC(CC(C3)C1)C2 4454754 VQSHQDMGUYGNCL-FATCFNJVSA-N 408.885 4.601 30 40 HJEB COc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)cc1C 4649364 UJDDEONMKLVXFV-PAFNDRTPSA-N 416.886 4.589 30 40 HJEB COc1cc([C@@H]2CC(=O)N(c3ccc(C)cc3)C3=C2C(=O)CCC3)cc(OC)c1OC 4944918 VJMAXHWYXBJFFG-SFHVURJKSA-N 421.493 4.548 30 40 HJEB N#Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccccc2)N3)cc1 5200787 BKANPXMTONCVQV-AEFFLSMTSA-N 411.387 4.667 30 40 HJEB COc1ccc(/N=C/c2c(Nc3cccc(Cl)c3)nc3ccccn3c2=O)cc1 27024478 XXDVHHWVAZYUIP-ZVHZXABRSA-N 404.857 4.851 30 40 HJEB N#CCCN(C(=O)CN1CCC[C@@H]1Cc1c(F)cccc1Cl)c1ccccc1F 57992789 IHHKBUSOEBPWOT-MRXNPFEDSA-N 417.887 4.572 30 40 HJEB CCCc1ccc(CN2CCC[C@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)o1 585295145 NAWBQIVXERUNND-INIZCTEOSA-N 407.543 5.078 30 40 HJEB N#Cc1ccnc(Nc2nc(C3CCN(CCOCc4ccccc4)CC3)cs2)c1 585295372 XADQWFJUJRRUCT-UHFFFAOYSA-N 419.554 4.550 30 40 HJEB CC(C)(Cc1nocc1C(C)(C)CC#N)c1cc(CC(C)(C)C2(C)OCCO2)no1 1608242 CSUAXJOWLKYEJM-UHFFFAOYSA-N 415.534 4.706 30 40 HJEB C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccc(Br)cc1 3469994 FNKJNJXRSZTGBR-UHFFFAOYSA-N 414.328 4.869 30 40 HJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=N)NC2=O)cc1C 3859668 ZXKZRDVEMCAVNZ-MOSHPQCFSA-N 416.506 4.551 30 40 HJEB C=CCn1c(SCC(=O)OCCCCC)nc2sc3c(c2c1=O)CC[C@@H](C)C3 4811658 BBKUJYSMWXKBEP-CQSZACIVSA-N 420.600 4.594 30 40 HJEB O=C(O)c1nc(Cl)c(Cl)c(/N=C/c2cc(Br)ccc2O)c1Cl 16384326 MQJQRAYOKKVNSA-JJPRUIFNSA-N 424.465 4.959 30 40 HJEB CCCN1C(=O)/C(=C/c2ccc(OCC(=O)OCC)cc2)S/C1=N\c1ccccc1 23382531 MEWJCBZYEHVZHJ-MONBMGCGSA-N 424.522 4.643 30 40 HJEB C=CCn1c(-c2cccc([N+](=O)[O-])c2)cnc1SCC(=O)Nc1ccc(C)cc1 44085745 HBZGXPODXOWCLR-UHFFFAOYSA-N 408.483 4.684 30 40 HJEB CC/C(C)=N\Nc1nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2s1 57354553 SILUOEDBHSZYHP-UQQQWYQISA-N 421.570 4.765 30 40 HJEB CCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc1 101507429 VMRANUMFIOLMBH-MIIQOVFOSA-N 424.522 4.886 30 40 HJEB COc1ccc(/N=C/c2c(O)c(OC)cc(Br)c2Br)cc1 101663381 LTYQMBXMGFZPDU-QGMBQPNBSA-N 415.081 4.685 30 40 HJEB CCOc1cc(/C=C2\CC/C(=C(/O)C(F)(F)F)C2=O)cc(Br)c1O 408562895 GJWCHCSEUYIAMS-LFKWHJGZSA-N 407.182 4.674 30 40 HJEB CN(Cc1cccs1)C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N 3359394 WIEUSMWEFLQQMB-UHFFFAOYSA-N 422.531 4.586 30 40 HJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(Cl)s1 4186920 SKAPESQAESKZGL-FEMPBKKVSA-N 402.903 4.632 30 40 HJEB CC/N=C1\S/C(=C/c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C(=O)N1CC 4503521 OCUGHVWBRCEHKT-JSDDMWTDSA-N 404.875 4.610 30 40 HJEB COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccccc3)nn21 4575900 IBKWYWUZLLFSGS-NRFANRHFSA-N 418.522 4.601 30 40 HJEB O=C(Oc1ccc(F)cc1C(=O)/C=C/c1ccccc1F)c1ccc([N+](=O)[O-])cc1 4940069 UMWXGVSFOGJDFQ-YRNVUSSQSA-N 409.344 4.988 30 40 HJEB CCn1cc(/C=C2\Oc3c(ccc(O)c3CN3CCCC3)C2=O)c2cc(OC)ccc21 28182814 AQFIOECKMYMLRL-FMCGGJTJSA-N 418.493 4.587 30 40 HJEB Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(O)cc2)cc1Cl 102802959 CXCPAPZMXWLCGK-JBCNATCCSA-N 419.864 4.980 30 40 HJEB C=CCc1cc(/C=N\c2cccc(I)c2)cc(OCC)c1O 408858226 XVCJTGBRECVLSJ-NDENLUEZSA-N 407.251 4.875 30 40 HJEB CC(C)C[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C/c1ccc2c(c1)OCCO2)C3=O 1081801520 JBYMPRFRIVNVMN-BBJIBYMTSA-N 406.434 4.513 30 40 HJEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 2796107 LVVKKFMLBJMMEV-QHCPKHFHSA-N 417.505 4.740 30 40 HJEB N#CC1(NC(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)CCCCC1 4463092 CHTXQXREZLPFJN-UHFFFAOYSA-N 420.513 4.871 30 40 HJEB N#CC1(NC(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)CCCC1 5255821 DNLHYNRFVWVALO-UHFFFAOYSA-N 414.581 4.911 30 40 HJEB CO/N=C/C(=N\Nc1cc(OC)ccc1OC)C(=O)c1ccc(-c2ccccc2)cc1 5661271 USUAOHRBENGBFG-LGQFIBAESA-N 417.465 4.654 30 40 HJEB CC[C@@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(C)o1 6003260 SLGPVFHCTYGSCA-SJKOYZFVSA-N 413.543 4.763 30 40 HJEB CCNC(=S)N/N=C/c1cc(C)n(-c2ccc(OCc3ccc(F)cc3)cc2)c1C 6387068 QGHLDSRCMXAFOZ-VULFUBBASA-N 424.545 4.630 30 40 HJEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccc(OCCC)c1 20672406 SEVMMYGAEUSVFP-JOCHJYFZSA-N 403.482 4.843 30 40 HJEB CC(C)(C)c1ccc(-c2nc(SCCOc3ccccc3)[nH]c(=O)c2C#N)cc1 21658759 IMYNTEGCWMDPMI-UHFFFAOYSA-N 405.523 4.777 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4[nH]3)[C@@H]2c2ccc(C)cc2)cc1 32624677 RANYBPDPEAKSPZ-JOCHJYFZSA-N 423.472 4.963 30 40 HJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C)cc1 35164366 VGVKBHMTYWAFOW-JOCHJYFZSA-N 400.563 4.572 30 40 HJEB CC(C)COc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1C#N 225677354 SWOAMEFIKPNEDC-UHFFFAOYSA-N 407.470 4.952 30 40 HJEB CCCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)S/C1=N\c1ccccc1 408909272 GYSWRPQAXOUXRH-XGHAMVSDSA-N 412.511 4.726 30 40 HJEB COc1cc(Cl)cc(/C=N\n2c(-c3ccccc3)nc3ccccc3c2=O)c1OC 1531382728 IYMNQQXIZMEDSL-QFEZKATASA-N 419.868 4.616 30 40 HJEB Oc1c(I)cc(Br)cc1/C=N/c1ccc(F)cc1 1431051 KJFIWYLAXONFHS-REZTVBANSA-N 420.019 4.649 30 40 HJEB C[C@H](C(=O)Nc1c(F)c(F)c(F)c(F)c1F)n1nc(C(F)(F)F)cc1C1CC1 2781939 CQHDREPZMVUGTQ-RXMQYKEDSA-N 413.268 4.675 30 40 HJEB Cc1ccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c(Br)c1 5089420 MGJVEAOJCCDLHZ-UHFFFAOYSA-N 404.333 4.680 30 40 HJEB C=CCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccoc1C 7644527 JQJKQCRHWFVMEP-OAHLLOKOSA-N 412.515 4.544 30 40 HJEB COc1cccc([C@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)c1 9320009 NBZPPJQYGIWMNQ-OAQYLSRUSA-N 416.481 4.592 30 40 HJEB C=CCN(CC=C)C(=O)[C@H]1CS[C@@H](c2ccc(Cl)cc2)N1C(=O)OC(C)(C)C 9849951 HZLYZKBFVRVQSU-MJGOQNOKSA-N 422.978 4.892 30 40 HJEB Cc1ccccc1/N=C1\SCCN1C(=O)[C@H](C)Oc1ccc(Br)cc1 13095597 NNWVRULEHDMMBY-MPHHAOFMSA-N 419.344 4.788 30 40 HJEB C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c(-c3ccc(O)cc3)coc12 14780964 ZXSXDAJQZZFAON-FQEVSTJZSA-N 422.477 4.565 30 40 HJEB biogenic,in-vitro Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(N(C)C)cc2)c1 18204307 PFMVEKFRDIXCAP-HSZRJFAPSA-N 412.489 4.844 30 40 HJEB COc1ccc(-c2nc(SCc3cccc4cccnc34)nc(O)c2C#N)cc1 31610375 ZAUWONNJZPHKGC-UHFFFAOYSA-N 400.463 4.570 30 40 HJEB C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@@H]3C(C)=CC(=O)[C@@H]2[C@@H]3C1(C)C 100062326 GXMVUJPIUWLNDG-HLCYAOKJSA-N 414.542 4.570 30 40 HJEB biogenic,in-vitro O=C(NCc1ccc(/C=N/c2cccc(Cl)c2)o1)C(=O)Nc1cccc(Cl)c1 408868008 MWGAAWZUXIROLI-FOKLQQMPSA-N 416.264 4.592 30 40 HJEB CCOc1c(Cl)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC 408897924 OSPKSJWRBWSKHT-UHFFFAOYSA-N 402.874 4.875 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(N4CCCC4)cc3C)S2)cc1 408961718 UVVOUSBFQSMNAZ-QNGOZBTKSA-N 407.539 4.886 30 40 HJEB CCCCOC(=O)c1ccc(/N=C/c2ccc(O)c(I)c2)cc1 408966143 ZCAOUBMSUDAWMR-UDWIEESQSA-N 423.250 4.704 30 40 HJEB O=C(Oc1ccc(-c2nccc(/C=N/Nc3ccccc3)n2)cc1)c1ccc(F)cc1 4085260 LYKFUOSTDDBAPE-JVWAILMASA-N 412.424 4.948 30 40 HJEB O=C(O)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccc(Cl)cc2)S1 5196958 QQIALRQLECRQND-BAOKRACBSA-N 409.294 4.600 30 40 HJEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cc(Br)ccc1O 5426993 XAWTVMRQLCFZDM-FBCYGCLPSA-N 404.142 4.528 30 40 HJEB COc1ccc(C(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1CSCC(=O)O 6508570 NASUWHJLFXCGRG-FNORWQNLSA-N 410.413 4.928 30 40 HJEB N#CCCN(C(=O)COC(=O)/C=C/c1ccc(Cl)cc1Cl)c1ccc(F)cc1 9048710 BLPLRXLEGOJIMT-YCRREMRBSA-N 421.255 4.636 30 40 HJEB C=CCNC(=O)c1ccccc1NC(=O)CSCc1ccc(Cl)c(Cl)c1 29762879 REZNMNVQRRYUTM-UHFFFAOYSA-N 409.338 4.781 30 40 HJEB N#Cc1c(NC(=O)CSc2ccc3c(c2)OCCO3)sc2c1CCCCCC2 95364862 VYXVRORZTSWFND-UHFFFAOYSA-N 414.552 4.781 30 40 HJEB CCCCCCCC(=O)N[C@@H]1C(=O)c2ccccc2N[C@@H]1c1ccc(N(C)C)cc1 101165297 KZHVGGIWBWLYCT-RPWUZVMVSA-N 407.558 4.947 30 40 HJEB CC1=C(C(=O)CC(=O)C(=O)Nc2ccc(Cl)cc2Cl)Sc2ccccc2N1 104274635 FJIXWWAVPZIBPQ-UHFFFAOYSA-N 421.305 4.910 30 40 HJEB N#Cc1ccccc1COc1cccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1 409050435 VQEQMIZVTZZZCX-YPXUMCKCSA-N 419.300 4.851 30 40 HJEB C#CCOc1ccc(C[C@H]2S/C(=N/c3ccc(OC)cc3)N(CC(C)C)C2=O)cc1 409144055 HYKCAIAKBCWCFS-GJQPQMNHSA-N 422.550 4.537 30 40 HJEB CCN1C(=O)/C(=C\c2ccc(OC)c(C)c2OC)S/C1=N/c1ccc(F)cc1 409245230 PKIWWAAEDMXAAP-WNEPPRNQSA-N 400.475 4.775 30 40 HJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(F)c1 409325712 ZXJSOURTELJUEH-LBPRGKRZSA-N 402.267 4.694 30 40 HJEB N#Cc1cccc(N2CC[C@]3(CN(C(=O)c4cccc(Cl)c4)CCC3(F)F)C2)c1 2055803615 XTOSZDYCCWUZRR-OAQYLSRUSA-N 415.871 4.590 30 40 HJEB C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(C(C)(C)C)cc1 3636886 RVHHZEWDBLTWCO-IEBWSBKVSA-N 412.555 4.752 30 40 HJEB Cc1cccc2cc(C#N)c(NCCNC(=O)Nc3ccccc3C(F)(F)F)nc12 35290866 KUNMQYWYAMJUKE-UHFFFAOYSA-N 413.403 4.667 30 40 HJEB CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC[C@H](C)C1 97952984 YHRQGBWMXFJBPJ-OALUTQOASA-N 408.546 4.987 30 40 HJEB CN/N=C(/C)[C@H](CN1CCCCC1)[C@H](C1=C(O)c2ccccc2OC1)c1ccccc1 104296010 OLGUCFQPMBDUGO-RBSZXLRXSA-N 419.569 4.829 30 40 HJEB COCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2C)SC1=Nc1ccccc1 408959545 AUNXRBBGYWKGCG-OUUDUQSLSA-N 421.566 4.846 30 40 HJEB O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc(F)cc1)c1cccs1 1068110 VDPYSWFUAYKLLP-FQEVSTJZSA-N 407.466 4.708 30 40 HJEB C=CCOc1c(Cc2cc(C(C)=O)c(O)c(C)c2OCC=C)cc(C(C)=O)c(O)c1C 3844117 AKEAEGZOVCOSJL-UHFFFAOYSA-N 424.493 4.840 30 40 HJEB biogenic CCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N(CCCC)CCCC 4836754 FUGAAHWPMNYICK-LJQANCHMSA-N 409.578 4.950 30 40 HJEB CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1 6812720 YWMLNTVDTUAOOH-JOCHJYFZSA-N 416.452 4.675 30 40 HJEB COc1cc(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc2c1OCO2 14008699 DQBIKQQAYUZUQR-VGOFMYFVSA-N 423.277 4.622 30 40 HJEB biogenic,in-vitro CCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2F)S/C1=N\c1ccccc1C 28706075 NRZZXMMYCZSCFR-PAEYTKSYSA-N 417.481 4.644 30 40 HJEB CCCCCCCC(=O)NN1C(=O)c2ccccc2N[C@H]1c1ccc(N(C)C)cc1 97999293 HPKCCLOCJHZFEJ-HSZRJFAPSA-N 408.546 4.711 30 40 HJEB O=C1/C(=N\Nc2ccc(Cl)c(Cl)c2)C(C(F)(F)F)=NN1c1ccccc1 102848432 FAORWSOXNCNWPR-QRVIBDJDSA-N 401.175 4.726 30 40 HJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(F)cc2)sc1C 102880642 CDYFMGPYLLGYTE-UYTDBDHRSA-N 414.483 4.587 30 40 HJEB Oc1ccccc1/C=N\CC[C@@H](S)CC[C@@H](S)CC/N=C/c1ccccc1O 104373714 IXZLLZFKFPNVAK-QJCGCFRISA-N 416.612 4.793 30 40 HJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)ccc1OCc1ccc(Cl)cc1 408929623 LUKZXRRVXJNLIR-JUAGQRJUSA-N 416.930 4.850 30 40 HJEB O=C(O)c1cccc(-n2cccc2/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 409107040 OKQUNESWHLXMDH-KSEXSDGBSA-N 418.331 4.549 30 40 HJEB COc1cc(OC)c([C@H]2CC(=O)N(c3ccccc3C)C3=C2C(=O)CCC3)cc1OC 4944899 DAFIIFFQBXZAOK-QGZVFWFLSA-N 421.493 4.548 30 40 HJEB O=C(O/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1 8645374 NAHMMGGJBKFTTG-CFRMEGHHSA-N 421.375 4.795 30 40 HJEB C[C@@H](O/N=C/c1ccc(OC(F)F)cc1)C(=O)N1CCC(Cc2ccccc2)CC1 14673523 HBGTTWACRSKBOC-MOROIOLQSA-N 416.468 4.508 30 40 HJEB C[C@@H]1CCCN(Cc2c(O)ccc3c2O/C(=C\c2cn(C)c4ccccc24)C3=O)C1 28182421 RZMFNFXKVJUALX-HNEZCVDCSA-N 402.494 4.732 30 40 HJEB Oc1ccc(Br)cc1/C=N/c1ccc(I)cc1 96068552 YMIROWRIICBWFR-LZYBPNLTSA-N 402.029 4.510 30 40 HJEB C=CCN(c1ccc(OC2CCCC2)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C 225093813 DNFTXCFPJNNALG-UHFFFAOYSA-N 416.499 4.606 30 40 HJEB CC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@H]3C[C@H](OC(C)=O)CC[C@@]32C)[C@H]2CC=C(C(C)=O)[C@@]12C 257350021 UCOLWRRHMWHIQI-DZVTXBRRSA-N 416.558 4.628 30 40 HJEB C=CCOc1ccc(-n2c(C)cc(/C=C3\S/C(=N\CC)N(CC)C3=O)c2C)cc1 408845392 MQANJPUWNMBTAA-YACCPEJUSA-N 409.555 4.971 30 40 HJEB COc1cc(/C=N/c2cccc(C(C)=O)c2)ccc1OCc1ccc(C(=O)O)cc1 408968460 ZASIBJWVVJRCER-AFUMVMLFSA-N 403.434 4.926 30 40 HJEB N#Cc1c(F)c(F)c(Nc2c(Cl)cccc2Cl)c(F)c1N1CCOCC1 1812887 PLYSFALENJDSRY-UHFFFAOYSA-N 402.203 4.863 30 40 HJEB C=CCOC(=O)c1c(N)n(-c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 2330587 RCOCUYKTTSEYRE-UHFFFAOYSA-N 413.264 4.806 30 40 HJEB COC(=O)c1ccc(NC(=O)c2c(/N=C/c3cccnc3)sc3c2CCCC3)cc1 4545789 DOIPWFZXKHLMMC-AFUMVMLFSA-N 419.506 4.811 30 40 HJEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c2C#N)C1 4646579 VQOQZXAILINBCF-BMFZPTHFSA-N 402.560 4.990 30 40 HJEB C=CCn1c(C)nnc1SCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 17655118 VODCIIJAPKYDSG-LJQANCHMSA-N 422.579 4.745 30 40 HJEB Cc1ccc(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)cc1C 33447204 CVGAPCGKEZTZAG-UUYOSTAYSA-N 407.430 4.973 30 40 HJEB O/C(=N\c1cccc(OC[C@@H]2CCCO2)c1)C1CCN(/C(O)=N/c2ccccc2)CC1 82112851 OAJJFTWRZAMMMZ-QFIPXVFZSA-N 423.513 4.790 30 40 HJEB O=C(C(=N/Nc1ccc([N+](=O)[O-])cc1)/N=N/c1ccc([N+](=O)[O-])cc1)c1ccccc1 101774684 PULRMCKDIKIMHK-JVVTXYFXSA-N 418.369 4.895 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(O)c(Cl)c3)S2)cc1 408952191 LCHOKHDFQDIBNE-OQLLNIDSSA-N 409.294 4.989 30 40 HJEB C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl 409175015 XVSFNSRHPPFJAV-MHWRWJLKSA-N 421.667 4.756 30 40 HJEB OS(O)(=NCc1ccccc1)=C1C=CC(=Nc2ccc(-c3ccccc3)nn2)C=C1 409416012 CMGXCWXFJJMJSP-UHFFFAOYSA-N 416.506 4.998 30 40 HJEB Cc1cc(C(=O)C[C@@H]2S/C(=N/N=C/C=C/c3ccccc3)NC2=O)ccc1Cl 6550514 JNIKUVMETDHLNM-RIMVIUNYSA-N 411.914 4.508 30 40 HJEB N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccccc1C(=O)NC1CC1 6610845 AJLCPRGQNIKHEQ-UHFFFAOYSA-N 413.502 4.854 30 40 HJEB C/N=C(\N=c1/snc(C(Cl)(Cl)Cl)n1-c1ccccc1)c1ccccc1 8036202 UMKJFIYHTOCNKH-WPCKRRSASA-N 411.745 4.738 30 40 HJEB C=CCn1c(SCc2nc(-c3ccc(OC)cc3OC)no2)nc2ccccc21 8164040 ZICQDJRRDUILMZ-UHFFFAOYSA-N 408.483 4.582 30 40 HJEB Cc1ccc(/N=C2/NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)cc1C 17085379 NMEPPSPSGYTKAV-INIZCTEOSA-N 421.444 4.570 30 40 HJEB COc1cccc(/C=C2\S/C(=N\c3ccc(F)cc3)N(C)C2=O)c1OC(C)C 18265181 BSOZFLRHDLQPPY-JQBWMORPSA-N 400.475 4.855 30 40 HJEB CCc1ccccc1NC(=S)NCCNc1nc2cc(C)cc(C)c2cc1C#N 35311712 YHSPRADEZOFQFW-UHFFFAOYSA-N 403.555 4.684 30 40 HJEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]5([C@H](C)OC(C)=O)[C@@]4(C)CC[C@@H]32)C1 118913975 BYOXXAISBYDIEU-BVBBLAGGSA-N 416.558 4.580 30 40 HJEB biogenic,in-vitro COc1cc(/C=N/c2ccc(C(=O)O)cc2C)ccc1OCc1ccc(C(=O)O)cc1 408967911 VQWNCDQGEMRYLZ-DHRITJCHSA-N 419.433 4.730 30 40 HJEB CCCN1C(=O)/C(=C\c2cc3c(cc2OCC)OCO3)SC1=Nc1ccccc1 409106982 NUVGZBCHECEQAS-KQMFPYIFSA-N 410.495 4.828 30 40 HJEB COc1cc(/C=N/c2ccccc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 409201493 NSXBYCGVTHSLAA-HYARGMPZSA-N 401.871 4.867 30 40 HJEB N#Cc1c(/N=C/c2cccc([N+](=O)[O-])c2O)sc2c1CCN(Cc1ccccc1)C2 4150742 DCKFMKKQWVPYAH-WYMPLXKRSA-N 418.478 4.542 30 40 HJEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 6445164 FEJXZDKBZBKCOC-FQEVSTJZSA-N 422.843 4.653 30 40 HJEB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N(CCC#N)Cc3ccco3)c2n1 21712766 KZFNFOORNUKLBX-UHFFFAOYSA-N 418.280 4.764 30 40 HJEB N#Cc1cc(-c2nc(-c3ccccc3)cs2)c(N)nc1SC[C@H]1CCCCO1 22132824 UUWODSMFOVTYRE-MRXNPFEDSA-N 408.552 4.987 30 40 HJEB COc1ccc(NC(=O)CSc2nc3ccc(C(C)C)cc3cc2C#N)cc1OC 35288920 UYIXNZQMNOCKQG-UHFFFAOYSA-N 421.522 4.978 30 40 HJEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)c1ccc(OC)cc1 59176610 IKIKCVMUNNHKLZ-UHFFFAOYSA-N 423.538 4.644 30 40 HJEB N#Cc1ccc(COCC2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1 77191653 MPVXYIJKLATGKV-UHFFFAOYSA-N 418.415 4.526 30 40 HJEB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(C)c(Cl)c3)o2)cc1 408768746 ISVHVPJYTGATNO-WYMPLXKRSA-N 409.873 4.555 30 40 HJEB Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 408937590 GYHFRSLUZNCRIV-UHFFFAOYSA-N 405.837 4.908 30 40 HJEB Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2ccc3c(c2)OCO3)N(C)C1=O 408962672 ZXWXFVQGXRUSGX-QNIYZRLESA-N 421.522 4.558 30 40 HJEB C=CCN1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)CC1=O 4386007 ASDMRCUXNFODGP-KRWDZBQOSA-N 409.917 4.661 30 40 HJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(C)c1 4993262 UJVTXYYSUVUKRV-HSZRJFAPSA-N 402.494 4.610 30 40 HJEB Cc1ccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)cc1C 5571063 CVGAPCGKEZTZAG-WSDLNYQXSA-N 407.430 4.973 30 40 HJEB C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCCCCC 8425701 FAXJTJDPUQIRAE-UHFFFAOYSA-N 406.596 4.622 30 40 HJEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(C)cc1 9353778 AOUYBSDPEOKPOW-SFHVURJKSA-N 412.283 4.522 30 40 HJEB C=CCc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)cc(OC)c1OC 15008636 WQDXZDJSOIBTCO-XDHOZWIPSA-N 413.470 4.808 30 40 HJEB Cc1ccc2cc(C#N)c(NCCCNC(=O)C34CC5CC(CC(C5)C3)C4)nc2c1C 20151477 XDJJVYWPRZSLBZ-UHFFFAOYSA-N 416.569 4.858 30 40 HJEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC)c(Br)c3)S2)cc1 408763459 FMCITWJKZHYYQI-BOPFTXTBSA-N 417.328 4.912 30 40 HJEB O=S(=O)(N/N=C/c1ccc(OCc2cccc3ccccc23)cc1)c1ccccc1 408860098 SBBVSCFGXIOBNY-KOEQRZSOSA-N 416.502 4.731 30 40 HJEB Oc1ccc(/C=N/c2ccc(Br)cc2)cc1I 408904890 QAMWEIWFSSSJDF-LZYBPNLTSA-N 402.029 4.510 30 40 HJEB Cc1ccc(/N=C2\S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2CC(C)C)cc1 408910441 IIMHZJFEAOGNNU-OESWBVNESA-N 411.483 4.869 30 40 HJEB Cc1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccc(C#N)cc3)s2)cc1C 4835568 LCYJXMKXELETGF-AWEZNQCLSA-N 409.540 4.890 30 40 HJEB Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccn2)cc1 8996441 QHMQTLSSPCHZPT-FQEVSTJZSA-N 404.853 4.826 30 40 HJEB O=C1C2=C(C(=O)c3ccccc31)N1C(=NN=C(c3ccccc3)[C@@H]1c1ccccc1)S2 9144768 LISPYAXRSGKOKG-FQEVSTJZSA-N 421.481 4.841 30 40 HJEB COc1ccccc1NC(=O)COc1nc(-c2ccccc2)c2c(c1C#N)CCCC2 12322951 NGANVNIIPDFXHW-UHFFFAOYSA-N 413.477 4.525 30 40 HJEB CCCC[C@@H]1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1=O 18006392 YTORJWCNYGVRPS-OQLSDQBISA-N 402.541 4.506 30 40 HJEB COc1ccccc1CN/N=C/c1cc(Cl)ccc1OCc1ccccc1C#N 20762788 RSMDTZCOZLFLQA-JFLMPSFJSA-N 405.885 4.923 30 40 HJEB C#CCOc1cccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c1 32116832 CFXMLRIIBDOFHC-UHFFFAOYSA-N 403.522 4.672 30 40 HJEB N#Cc1ccc(NC(=O)N2CCC(c3ncc(-c4ccc(F)c(F)c4)[nH]3)CC2)cc1 58014702 BTEVQSQESVKICK-UHFFFAOYSA-N 407.424 4.638 30 40 HJEB Cc1nn(-c2ccc(C#N)cc2)c(NC(=O)c2cc3ccccc3c(Cl)n2)c1C 72292291 VLRWNPRPQDJQSN-UHFFFAOYSA-N 401.857 4.815 30 40 HJEB N#Cc1ccc(-c2ccccc2)nc1S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 100141749 PTFDFHSOMBJGQQ-LJQANCHMSA-N 419.893 4.698 30 40 HJEB Cc1ccc(/N=C2/S[C@H](CC(=O)Nc3cc(Cl)ccc3C)C(=O)N2C)cc1C 101649832 VQQQSUPUWLSOAB-QCLNCQLRSA-N 415.946 4.855 30 40 HJEB COc1ccc(C2=NN([C@H](C#N)c3ccc(O)c(OC)c3)[C@H](c3ccccc3)C2)cc1 102960387 LXHJXMMJSVZGTP-XZOQPEGZSA-N 413.477 4.825 30 40 HJEB CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@@H](C)C1 2343407 QTQZDKBWESGGBV-OTWHNJEPSA-N 408.546 4.843 30 40 HJEB COc1ccc(N2CCN(c3oc(-c4cccc5ccccc45)nc3C#N)CC2)cc1 2413657 GEWMGOHFPSKNJO-UHFFFAOYSA-N 410.477 4.702 30 40 HJEB C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1cccc(C)c1 2636923 PHEWUFQORRNSOF-UHFFFAOYSA-N 408.527 4.562 30 40 HJEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccccc1[N+](=O)[O-] 5295433 NIUJQSDNFZJSMF-IBGZPJMESA-N 400.434 4.532 30 40 HJEB N#Cc1ccc(OCC(=O)Nc2ccc(Sc3nc4ccccc4[nH]3)cc2)cc1 8216645 LEZHHGLYURSLRE-UHFFFAOYSA-N 400.463 4.603 30 40 HJEB N#Cc1ccc(Cc2cnc(NC(=O)CCc3ncc(-c4ccccc4)o3)s2)cc1 12775005 LYIJTRFSIPVRCC-UHFFFAOYSA-N 414.490 4.832 30 40 HJEB COc1cc(C#N)ccc1OCc1csc(N(C(C)=O)c2cccc(Cl)c2)n1 14199114 DUMODNHVMCPSIR-UHFFFAOYSA-N 413.886 4.940 30 40 HJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C)cc1 24146858 DNEATTNGPOCJRH-HSZRJFAPSA-N 420.553 4.614 30 40 HJEB N#Cc1cccc(C(=O)Nc2ncc(Cc3ccc(C#N)cc3C(F)(F)F)s2)c1 40110816 GBNPBDWHWXMMJJ-UHFFFAOYSA-N 412.396 4.748 30 40 HJEB CCOC(=O)c1ccc(/N=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)cc1 100216226 VFSLDZDTIIUGNF-QQXSKIMKSA-N 416.477 4.940 30 40 HJEB CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 102593845 NTGKCMLQCOTUFB-JBCNATCCSA-N 422.481 4.905 30 40 HJEB C=CC[N+]1(C[C@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)C[C@@H](C)O[C@H](C)C1 231432602 HTEPEXQNOOUBBQ-XPNTWCBSSA-N 418.642 4.950 30 40 HJEB CCc1ccc(NC(=O)COc2ccccc2C=C2C(=O)c3ccccc3C2=O)cc1 408575223 HMLPXKOGUBHTCX-UHFFFAOYSA-N 411.457 4.729 30 40 HJEB CCOC(=O)/C(=N/Nc1cccc(C(F)(F)F)c1)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 3167585 MGVMLFDIOQVANU-RNMZLUGZSA-N 411.468 4.895 30 40 HJEB C[C@H](O/N=C/c1ccccc1OC(F)F)C(=O)Nc1cccc(Cl)c1Cl 3321270 PWQNHAOJAXZPLA-FAJRRQPCSA-N 403.212 4.973 30 40 HJEB CC(C)Oc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 6764139 SENAZJLSYAKGGZ-CYBMUJFWSA-N 413.568 4.659 30 40 HJEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccccc1C 14126793 HZVHGKFDUBOPKV-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB C[C@@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1ccc(Cl)cc1Cl 22608253 JLEXHKHZUYZXJH-JKYUHCHBSA-N 417.218 4.872 30 40 HJEB COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)ccc1OCc1ccccc1 34910423 JFNGBPNIRINJER-MYYYXRDXSA-N 404.466 4.572 30 40 HJEB CCOC(=O)CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1C#N 37868552 VJAWQVIQBXLSII-UHFFFAOYSA-N 400.809 4.948 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 102864884 ODJNIQCISAOIGK-MRJHHRETSA-N 418.880 4.665 30 40 HJEB CN1CCC(=C2/CN(C)C/C(=C\c3ccc(F)cc3)C2=O)/C(=C/c2ccc(F)cc2)C1 103766981 RDMQEDXIFKVTDZ-RYJKFQRQSA-N 420.503 4.578 30 40 HJEB CCO[P@](=O)(O)[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O 118924128 ARGWAAXIRBUPTJ-KVWWBZGASA-N 422.502 4.924 30 40 HJEB C=CCN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C 225089064 VZIPHHQSWGKNCM-UHFFFAOYSA-N 401.271 4.591 30 40 HJEB CCn1c(N/N=C/c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)nc2ccccc21 408692077 CWEGJZKXXJKUIZ-MFKUBSTISA-N 415.497 4.696 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(N2CCCC2)cc1F 409404446 LLJXQQAZHPPVBP-UHFFFAOYSA-N 412.468 4.685 30 40 HJEB COc1ccc([C@H]2CC(=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1OC 4944845 BFZZNTTYEGRFCW-GOSISDBHSA-N 405.494 4.868 30 40 HJEB O=[N+]([O-])c1c(O)nc(O)nc1/C=C/c1ccc(/C=N/c2ccc3ccccc3c2)cc1 5605122 UQVNANIITBUWQT-JBFZHCRBSA-N 412.405 4.870 30 40 HJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)C)cc1 6720103 FAHWIQAGASMMDV-FQEVSTJZSA-N 413.901 4.688 30 40 HJEB C=CCOc1ccccc1/C=C1/SC(=S)N(CCc2ccc(OC)cc2)C1=O 35039137 FIXLWWSZTPCTSK-HMMYKYKNSA-N 411.548 4.704 30 40 HJEB COc1ccc(/N=C2/S/C(=C\c3ccc(OC)c(O)c3)C(=O)N2CC(C)C)cc1 97466979 OIRINPSSCMICFT-NFYINOHLSA-N 412.511 4.669 30 40 HJEB CCCC[C@@H]1S/C(=N/c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1=O 100865504 YTORJWCNYGVRPS-MKSIGINJSA-N 402.541 4.506 30 40 HJEB Cc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1C1CC1 102961027 SPTPOLDIUQAZPS-QAYQYMSWSA-N 413.930 4.771 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(C(F)F)cc2)nnc1-c1ccccc1O 408543812 QYXOKSJTIBFLID-UHFFFAOYSA-N 416.453 4.505 30 40 HJEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OC 408765070 KABVLHBRSPXQKX-ZHZULCJRSA-N 408.523 4.886 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(Cl)cc1Cl 408790260 OMHVIKBXFOTWBE-KRWDZBQOSA-N 400.261 4.735 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 1450318 RGMICJJAZIOCGO-INIZCTEOSA-N 419.220 4.666 30 40 HJEB CN/C(=N\OC(=O)Nc1cc(Cl)nc(Cl)c1)c1c(Cl)cccc1Cl 2567020 LMTZVTFBCOISFE-UHFFFAOYSA-N 408.072 4.825 30 40 HJEB COC(=O)c1ccc(COc2ccccc2/C=C2\COc3ccccc3C2=O)cc1 3324146 PNZKZNFCOKSZAX-XSFVSMFZSA-N 400.430 4.711 30 40 HJEB C=CCn1c(C)cc(C(=O)CSc2nnc([C@@H](C)Oc3ccccc3F)o2)c1C 7137310 STPGJVYYSVDBPK-OAHLLOKOSA-N 415.490 4.928 30 40 HJEB O=[N+]([O-])c1cccc(/C=N/Nc2nc(C(Cl)(Cl)Cl)nc3ccccc23)c1 8690520 PSXAFHOPPGCNEM-AWQFTUOYSA-N 410.648 4.811 30 40 HJEB C=C(Cl)COc1ccc2c(c1)c1ccnc3c4ccc(OC)c(OC)c4c(=O)n2c13 8792402 XOFQQXMAHNZIDD-UHFFFAOYSA-N 420.852 4.740 30 40 HJEB biogenic C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3c(F)cccc3Cl)cc21 8959567 GPVIZPIOADXFCK-UHFFFAOYSA-N 402.853 4.669 30 40 HJEB Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1 8996339 YACPFLXDNPGORQ-OAQYLSRUSA-N 414.417 4.821 30 40 HJEB Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)Nc3sccc3C#N)n2n1 9467006 IGYNTYZTXNRMNB-UHFFFAOYSA-N 419.535 4.677 30 40 HJEB N#Cc1ccc(NCCSc2ncc(C(F)(F)F)cc2Cl)c([N+](=O)[O-])c1 14637163 URZLTOQXQLZYMA-UHFFFAOYSA-N 402.785 4.738 30 40 HJEB Cc1ccc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)cc1NC(=O)c1ccco1 23881551 OMMQLWJWQSIOPL-UHFFFAOYSA-N 421.456 4.887 30 40 HJEB C/C(=N\N=c1\sc2ccccc2n1C)c1ccc(OC(F)F)cc1OC(F)F 35110077 ZLJHIVVUEGPTON-OKMKMBHTSA-N 413.396 4.768 30 40 HJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC 408914021 XAYUZEJXADFJOW-ODLFYWEKSA-N 408.252 4.601 30 40 HJEB CC(C)Oc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br 408931555 NCCLGPWAQURGPU-HYARGMPZSA-N 403.320 4.824 30 40 HJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3F)c2C#N)C1 6022898 QXPOQAGFSZZRGE-CYBMUJFWSA-N 414.502 4.705 30 40 HJEB COc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)c1 102803189 VGBXLRUFIUQJJO-MRJHHRETSA-N 419.864 4.975 30 40 HJEB COc1cc(C)c(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OC 408549569 UZCKIUKVORKJRP-ZDLGFXPLSA-N 402.903 4.866 30 40 HJEB Cc1sc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c(C#N)c1C 408626341 GOZYGVPPIMFPBS-UHFFFAOYSA-N 405.548 4.882 30 40 HJEB O=S(=O)(N/N=C\c1ccc(Sc2ccccc2)o1)c1ccc2ccccc2c1 409000945 ZDEVYWGQJQTJJZ-JCMHNJIXSA-N 408.504 4.896 30 40 HJEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3Cl)cc2)cc1 1424916 MAXQJMHZJNSMGH-OEAKJJBVSA-N 414.914 4.540 30 40 HJEB N#Cc1ccc(CSc2ncnc3c2cnn3-c2ccc(Br)cc2)cc1 2426859 XRDFLLRSGCMYET-UHFFFAOYSA-N 422.311 4.742 30 40 HJEB N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 3268413 MKXRRJLUGWRLSH-UHFFFAOYSA-N 417.519 4.598 30 40 HJEB C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccccc1C 4944062 CBUZXVANGWFPIQ-UHFFFAOYSA-N 422.598 4.617 30 40 HJEB C#CCOc1c(Cl)cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1OCC 4993220 UOXGYXHBDPGHEB-UHFFFAOYSA-N 414.914 4.595 30 40 HJEB CCOc1ccc(/C=C2\S/C(=N\c3ccc(F)c(Cl)c3)NC2=O)cc1OC 5376545 NUGAGHUKZXQDGJ-MFOYZWKCSA-N 406.866 4.778 30 40 HJEB NC1=C(c2nc3ccccc3[nH]2)C(=O)[C@@H](c2ccccc2)N1c1ccc(Cl)cc1 6315762 FEWMWOYVCYSONH-HXUWFJFHSA-N 400.869 4.674 30 40 HJEB C=CCOc1ccccc1/C=N/N=C1/NC(=O)[C@@H](Cc2ccc(CCCC)cc2)S1 6635958 RVHBHFMYUGJNIK-YALBQKEFSA-N 421.566 4.758 30 40 HJEB COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)c1 9015122 MJTROVGJTJJRLK-HXUWFJFHSA-N 423.852 4.720 30 40 HJEB COc1ccc(NC(=O)[C@H](Oc2ccc(C#N)cc2OC)c2ccccc2)cc1Cl 13165191 GJBODZONEFLJGE-JOCHJYFZSA-N 422.868 4.988 30 40 HJEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 107614554 LNFQAPKXMFCIME-LSFURLLWSA-N 400.306 4.529 30 40 HJEB O=[N+]([O-])c1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 409072469 NPFPNNWOSRQALR-FYJGNVAPSA-N 416.842 4.767 30 40 HJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(C)s1 409309629 KDDYZJFSSHNBSA-LLVKDONJSA-N 404.333 4.925 30 40 HJEB O=C(/C=C/C=C/c1ccccc1)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21 2309640 HUVMWAAOXOSLPD-SSMFXDRLSA-N 409.485 4.650 30 40 HJEB CN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\CCc1ccccc1 4107866 FWXSDIAASLCCGI-MGXYOJEMSA-N 415.971 4.855 30 40 HJEB CCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccs1 5884012 SCYQXHZGBFEDOF-HNNXBMFYSA-N 401.557 4.534 30 40 HJEB Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)c1 10232985 SIRSVNRQSICIKT-LGJNPRDNSA-N 424.464 4.511 30 40 HJEB COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccccc4OC)ccc3C2=O)c1 12860399 CYQZVMUPBGFHFT-XKZIYDEJSA-N 402.402 4.539 30 40 HJEB biogenic FC(F)Oc1ccc(/C=N/OCc2nnc(-c3ccc(Br)cc3)o2)cc1 23657669 FLASENGTVNMQOR-ZVBGSRNCSA-N 424.201 4.651 30 40 HJEB CC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@H]1c1ccccc1C(F)(F)F 32813592 AUHHESIUKYCJSA-KRWDZBQOSA-N 410.848 4.878 30 40 HJEB Cc1nc(N/N=C/c2ccc(N(C)CCO)cc2)c2cc(-c3ccccc3)sc2n1 33045727 LNOYRZWIGXVHNL-BUVRLJJBSA-N 417.538 4.541 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1ccccc1F 33516140 RDXJJGFBBRIZGL-UHFFFAOYSA-N 416.909 4.963 30 40 HJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@@H]2c2cccc(Cl)c2)cc1 2705489 ZREJKKPHVJFEIH-HXUWFJFHSA-N 409.869 4.669 30 40 HJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(Cl)c(F)c1 4189524 YGAOMEQHQZNRFF-QXJJSNKBSA-N 414.864 4.710 30 40 HJEB C=CCOc1ccccc1/C=C1\SC(=S)N(c2ccc(OC)cc2OC)C1=O 5371421 NPKBOPALKXRBEM-UNOMPAQXSA-N 413.520 4.674 30 40 HJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(F)cc3)c2C#N)C1 6323083 SXJWGZVRMCSTGY-CQSZACIVSA-N 414.502 4.705 30 40 HJEB N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@@H]1c1cccnc1 6474993 KTXZSMKBHZIRLJ-HJOGWXRNSA-N 420.447 4.505 30 40 HJEB CCc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9456701 VKKYWBJXTIIYIV-FQEVSTJZSA-N 422.868 4.982 30 40 HJEB N#Cc1c(N)nc(SCC(=O)c2ccc(Cl)cc2)c(C#N)c1-c1cccs1 20814580 JKZXTOWJYRUASJ-UHFFFAOYSA-N 410.911 4.764 30 40 HJEB CC/N=C1\S/C(=C\c2ccc(-c3cc(C(=O)OC)ccc3Cl)o2)C(=O)N1CC 59104746 SCDXXXKJHCJBTA-YJGHASPHSA-N 418.902 4.699 30 40 HJEB CCCOc1ccc(-c2nc(C#N)c(N3CCN(c4cccc(Cl)c4)CC3)o2)cc1 2410068 FFNDYPUEMVZQSD-UHFFFAOYSA-N 422.916 4.982 30 40 HJEB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)Nc4cccc(C#N)c4)cc3)ccc12 5262201 MTJALDSGVLEEMP-UHFFFAOYSA-N 410.429 4.804 30 40 HJEB C=CCn1c(C)nnc1S[C@@H](C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 7814537 UEHAUUQPBPEGJQ-VIFPVBQESA-N 404.845 4.564 30 40 HJEB Cc1c(Cl)cccc1NC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2 13770130 WUUNXMICVHGOEO-UHFFFAOYSA-O 401.317 4.643 30 40 HJEB Cc1ccc(CN2c3ccsc3C(=O)/C(=C/Nc3cccc(C)c3)S2(=O)=O)cc1 20575666 FZFRLOIUAPREQN-MOSHPQCFSA-N 424.547 4.851 30 40 HJEB C#CCN(C[C@H]1CCCO1)C(=O)N[C@@H](C)c1sc(-c2ccc(Cl)cc2)nc1C 72270278 OBFLGLAGIWJFLQ-MAUKXSAKSA-N 417.962 4.657 30 40 HJEB CCOc1cc(/C=N\O)cc(Cl)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 106476698 GNPCXQAYSFFOQC-WNFQYIGGSA-N 417.676 4.871 30 40 HJEB CC(C)C(=O)NC(Nc1sc2c(c1C#N)CCCC2)(C(F)(F)F)C(F)(F)F 721262 HVXZBGVLRVFSJZ-UHFFFAOYSA-N 413.387 4.504 30 40 HJEB C=CCCC(=O)Nc1c(Br)cc(Br)cc1Br 1716685 DCYBRKALCONYIV-UHFFFAOYSA-N 411.919 4.879 30 40 HJEB Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccco3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N23)cc1 4042508 BMNFJCCIORPLON-VXNXHJTFSA-N 405.457 4.872 30 40 HJEB CSc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1 4944113 OWZQPDXHJUMQPV-RCDICMHDSA-N 419.550 4.656 30 40 HJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nnc1-c1ccco1 5047223 ADODSDHDZIWRMX-UHFFFAOYSA-N 402.907 4.725 30 40 HJEB C[C@H](Sc1nc(-c2ccccc2)n[nH]1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9908760 XNMIWHUETXHAOI-ZDUSSCGKSA-N 423.567 4.793 30 40 HJEB CCCCNc1ccccc1C(=O)OCC(=O)c1cn(CCC#N)c2ccccc12 12538617 GEVVIBUNKRCDGE-UHFFFAOYSA-N 403.482 4.807 30 40 HJEB CCc1cc(SCC(=O)N(C)Cc2ccccc2)n2c(nc3ccccc32)c1C#N 12694902 OIZQALXPGZJRMF-UHFFFAOYSA-N 414.534 4.672 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(N(C)C)cc3)[C@@H]2c2ccccc2)cc1 12970184 YOSMLUGWHTYIKN-HSZRJFAPSA-N 412.489 4.844 30 40 HJEB C=CCN1c2ccc(C(=O)Nc3cccc(Cl)c3)cc2-c2ccccc2S1(=O)=O 33271891 FMVIDOYWXSGXPO-UHFFFAOYSA-N 424.909 4.954 30 40 HJEB O=C(Oc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1)c1cccc2ccccc12 408899903 RSKKQVCHWUFXMO-AFUMVMLFSA-N 412.405 4.808 30 40 HJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)S2)cc1 408967253 UCIXOXJYEFWURI-UNOMPAQXSA-N 420.446 4.545 30 40 HJEB Cc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(C)[nH]1 409288312 FZRDQKVXGIKADZ-UHFFFAOYSA-N 410.399 4.909 30 40 HJEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C[C@H]2c1cccc([N+](=O)[O-])c1 1079941 FBZAUPJQFUEPEY-SFHVURJKSA-N 408.429 4.898 30 40 HJEB O=C1N/C(=N/c2ccccc2F)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 5376612 CGWZUWQGHXEOKY-WOJGMQOQSA-N 409.398 4.886 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 8914289 FRSUPPCMYIVBDN-IBGZPJMESA-N 406.438 4.656 30 40 HJEB CCN(CCCNC(=O)/C=C/c1cn(CCC#N)c2ccccc12)c1ccccc1 29955261 MXVFUMRDQMVMOY-CCEZHUSRSA-N 400.526 4.601 30 40 HJEB CCCN(CCC)c1ccc(/C=N\Nc2nnc3c(n2)[nH]c2c(C)cccc23)cc1 33942085 HYCIYEJBEWHDHL-IWIPYMOSSA-N 401.518 4.887 30 40 HJEB C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccccc1OCc1noc(C)n1 36647970 OJYLGHZWKPPHTE-UHFFFAOYSA-N 403.891 4.500 30 40 HJEB CCCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/c1ccc(OCC)cc1 100259708 DDCQMDDIPBJQKY-JHHKTYBCSA-N 412.511 4.814 30 40 HJEB O=c1c2ccccc2ncn1/N=C/c1ccc(OCc2c(F)cccc2Cl)cc1 408603577 RTNRKGMBHYCHPL-RPPGKUMJSA-N 407.832 4.650 30 40 HJEB FC(F)(F)COc1ccc(Cl)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409037475 CRPISAOYLKDHOR-FZZGJVLGSA-N 420.634 4.995 30 40 HJEB CCCc1ccc(OCCCC(=O)Nc2sc(C(=O)OCC)c(C)c2C#N)cc1 2888417 CUYISCYSAPFLDJ-UHFFFAOYSA-N 414.527 4.855 30 40 HJEB O=c1c2c3c(sc2ncn1/N=C/c1ccc(Sc2ccccc2)o1)CCCC3 4695183 LMMSPULODIXVPQ-FSJBWODESA-N 407.520 4.963 30 40 HJEB Cc1ccc(/N=C/N(c2ccc(C)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 5698525 ORJDPJHUAPNELY-PXLXIMEGSA-N 409.467 4.767 30 40 HJEB COc1ccc(CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)cc1OC 15941051 YUURVCSTGQDRCR-UHFFFAOYSA-N 418.518 4.999 30 40 HJEB CCSC1(SCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(Cl)cc3Cl)[C@@]12C#N 19874879 OVSGKQRQAHUQGO-FVQBIDKESA-N 411.383 4.641 30 40 HJEB CCc1ccc2nc(NCCCNC(=O)Nc3ccc(F)cc3F)c(C#N)cc2c1 35311730 SXECEXNRIVVRCX-UHFFFAOYSA-N 409.440 4.571 30 40 HJEB C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 223950908 IOUQRUNQFICKEM-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB C=CCSc1nnc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)s1 224145698 LICKFTPXVSHSSF-GHRIWEEISA-N 424.507 4.904 30 40 HJEB C=CCN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 224786511 CQWYDOWWCVYYIY-UHFFFAOYSA-N 401.271 4.591 30 40 HJEB N#Cc1ccccc1NC(=O)COC(=O)c1cc(-c2ccccc2)nc2ccccc12 3259613 OWDBGYQNYXYWAD-UHFFFAOYSA-N 407.429 4.569 30 40 HJEB COc1ccc(-n2c(COc3cccc4ccccc34)nnc2SCC#N)cc1 4126875 LOGCDTPZMHGKMP-UHFFFAOYSA-N 402.479 4.624 30 40 HJEB O=C(O)CCCOc1ccc(C(=O)/C=C/c2cnn(Cc3ccccc3Cl)c2)cc1 13010049 OWOAPHMKGWHTRD-KPKJPENVSA-N 424.884 4.725 30 40 HJEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccc(C)cc2)CCCN(C(=O)CC)C1 19498660 BTHXXVWOSURQNH-AREMUKBSSA-N 404.554 4.526 30 40 HJEB CCN1C(=O)/C(=C\c2c(F)cccc2Cl)S/C1=N/c1ccc(C(=O)OC)cc1 32193875 KYDJOPZJVSBYNA-ZXMQTSGQSA-N 418.877 4.890 30 40 HJEB N#CCc1cccc(C(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)c1 40132226 PDFHOPJAQCKIJL-UHFFFAOYSA-N 412.312 4.815 30 40 HJEB CC/C(=N/Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])C(C)C 59402181 PTLVXDVBQMZKGK-SILNSSARSA-N 424.910 4.883 30 40 HJEB CCCCCCC[C@]1(C)NC(=O)N(CC(=O)N[C@H](C)c2ccc3ccccc3c2)C1=O 101661157 WRTJSHAZIMXELZ-CJAUYULYSA-N 423.557 4.688 30 40 HJEB C#CCOc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OCC 408527651 BFHCNLDXAXINBI-UYRXBGFRSA-N 412.898 4.642 30 40 HJEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 408726053 PDLQZOMKTZTQJH-DLDWZMQXSA-N 415.276 4.785 30 40 HJEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(F)cc3)N(C)C2=O)cc1 408950007 DAHRHSXLNNDQLL-OMSSWJLUSA-N 407.470 4.859 30 40 HJEB CCCCCCCC1=NN(C(=O)COc2cc(C)cc(C)c2)[C@](O)(C(F)(F)F)C1 408950625 HCRRMYXQDUTLFF-HXUWFJFHSA-N 414.468 4.882 30 40 HJEB Cc1ccc(-c2ccc(/C=N\Nc3ncccc3[N+](=O)[O-])o2)c(Br)c1 409100486 NZNJTVXINGTFLZ-JMIUGGIZSA-N 401.220 4.767 30 40 HJEB Cc1c(C(=O)N(C)C2CCN(Cc3ccccc3)CC2)sc2ccc(C#N)cc12 556151820 ZJALFVVNLPVJBD-UHFFFAOYSA-N 403.551 4.818 30 40 HJEB Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N/N=c1/sc2ccccc2n1C 3255334 BMBRJJSHTJINSA-WQDMAMRDSA-N 416.337 4.976 30 40 HJEB CC(=O)Nc1ccc(C(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)cc1 4269597 IQJQNJWQYPGDBY-UHFFFAOYSA-N 414.490 4.601 30 40 HJEB COc1ccccc1NC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@]1(C)C(=O)c1ccccc1 4726399 TZUXSDADSLXAND-RCXJIHSJSA-N 410.473 4.830 30 40 HJEB CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 6419771 XEHIUXBERIQDFA-GOSISDBHSA-N 414.845 4.627 30 40 HJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)cc1 9340021 XYJSDFBUESSWKB-HXUWFJFHSA-N 420.852 4.527 30 40 HJEB Cc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)cc1 13768479 UGVCTGGUEVKDSZ-YVNNLAQVSA-N 400.386 4.559 30 40 HJEB CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccccc1Sc1ccccc1C#N 26055122 YEEJIYWOHMFOPF-UHFFFAOYSA-N 402.475 4.710 30 40 HJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2ccc(F)cc2)cc1 102597505 JPRUFKDVJSQUHR-HOGKFDNTSA-N 417.436 4.769 30 40 HJEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)c1 408594699 UYBMRGKRJUQANW-LPYMAVHISA-N 407.382 4.633 30 40 HJEB CC(C)(C)c1ccc(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 408962420 RSGJMHQWVZUWDR-QQXSKIMKSA-N 403.526 4.548 30 40 HJEB C#CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC 408963179 AOJRWNLWSKPYEO-LDADJPATSA-N 412.898 4.561 30 40 HJEB Cc1cc(/C=N\c2ccc(Cl)c(Cl)c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 408967470 SAFHMYAWJGRVOJ-KSEXSDGBSA-N 422.337 4.799 30 40 HJEB Cc1cccc(-n2c(C)cc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)c2C)c1 409062823 BIVOSBWFRGTRAO-ZMFRSBBQSA-N 416.550 4.935 30 40 HJEB C=CCc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(OC)c1OC 409084564 XODCEJVYVUJKCO-UHFFFAOYSA-N 421.537 4.866 30 40 HJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1 409305249 UHUANFPQQGJDFJ-ZDUSSCGKSA-N 414.303 4.563 30 40 HJEB CCOc1ccc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)sc2c1 2743547 YOPVFFLLNGKEPV-UHFFFAOYSA-N 415.565 4.848 30 40 HJEB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 4864844 LHZPOTGPZARUKF-HSZRJFAPSA-N 416.521 4.938 30 40 HJEB C=CCN1C[C@H](c2nc3ccccc3n2CCCOc2ccccc2Cl)CC1=O 4910402 SAFNXGIVYDMYFN-QGZVFWFLSA-N 409.917 4.661 30 40 HJEB C[C@@H]1CN(CN2C(=O)/C(=N/c3ccc(Cl)c(Cl)c3)c3ccccc32)C[C@@H](C)O1 12418016 OZUWZPCOZJGTQH-ZTQJLRSISA-N 418.324 4.528 30 40 HJEB Cc1ccc(-c2c[n+](CC(=O)Nc3c(Cl)cccc3Cl)c3n2CCC3)cc1 17208670 OADLCFIUXMSKCO-UHFFFAOYSA-O 401.317 4.643 30 40 HJEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccnc1 35981304 CYUINZOEDHVJPJ-MYRUOYEDSA-N 416.521 4.785 30 40 HJEB COc1cc(/N=C/c2cc(Br)ccc2O)ccc1NC(=O)c1ccco1 102417359 MBSOLADFIKTAFB-SRZZPIQSSA-N 415.243 4.759 30 40 HJEB CN(C)c1nc(N/N=C/c2ccc(C(C)(C)C)cc2)nc(Nc2ccc(F)cc2)n1 107803996 MOASFZHSEKSPQV-ZVHZXABRSA-N 407.497 4.564 30 40 HJEB CCOc1cc([C@H]2NC(SC)=NC(C)=C2C(C)=O)ccc1OCc1ccccc1 408731934 QWWYBETTZZXENF-JOCHJYFZSA-N 410.539 4.891 30 40 HJEB CCOC(=O)c1cccc(/N=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)c1 408744474 YBEPIXWNYRZXBO-MFKUBSTISA-N 404.466 4.808 30 40 HJEB O=C1/C(=C/c2cccc([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1Cc1ccco1 408917607 YHXXRPHLGYSDST-DPBNUBQISA-N 405.435 4.992 30 40 HJEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(O)cc1)c1cc2ccccc2o1 702985 IIUBZEVSUFAZTE-NRFANRHFSA-N 415.401 4.510 30 40 HJEB COc1cc(/C=C2\S/C(=N/c3cccc(Br)c3)N=C2O)ccc1O 6641564 CCAKIMIEUGDSNT-NVNXTCNLSA-N 405.273 4.895 30 40 HJEB C=CCn1c(SCC(=O)NC2CCCCCC2)nnc1[C@@H](C)Oc1ccccc1 17090104 RNLUVIORZXGUCL-QGZVFWFLSA-N 414.575 4.535 30 40 HJEB CCOc1cc(/C=N/NCc2ccccc2OC)ccc1OCc1ccccc1C#N 20763192 OJOJZBJGZGQBRD-JVWAILMASA-N 415.493 4.668 30 40 HJEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2ccccc2C)cc1 44859208 YJFCKNMOSCLYJQ-HSZRJFAPSA-N 412.493 4.774 30 40 HJEB CN(C)/C=N/C(=O)[C@@H](c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl 100256145 MJJRVVZTAMLJLH-GNIOVPSRSA-N 404.219 4.656 30 40 HJEB CNC(=O)[C@H]1S/C(=N/c2ccc(Cl)c(Cl)c2)N(Cc2ccccc2)N=C1C 105025396 KUDDRDRYYGGSLT-BUVGWWEQSA-N 421.353 4.720 30 40 HJEB C=CCN(c1ccc(OC2CCCC2)cc1)S(=O)(=O)c1ccc(OC)c(F)c1 225119363 MEVAXSUUNFPFSB-UHFFFAOYSA-N 405.491 4.537 30 40 HJEB C=CCOc1ccc(NC(=O)C2(C)COC(c3cccc(C(F)(F)F)c3)OC2)cc1 225920537 RAORPRYSFIYDNQ-UHFFFAOYSA-N 421.415 4.961 30 40 HJEB C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O 409171482 CCERRWFLRJPERL-OEAKJJBVSA-N 424.481 4.960 30 40 HJEB N#Cc1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1 4519748 ALQADCUALFXDCR-MFKUBSTISA-N 408.421 4.765 30 40 HJEB Cc1ccsc1/C=C1\Oc2cc(OC(=O)c3ccc4c(c3)OCO4)ccc2C1=O 13786428 LZYMJBYMCQLZKV-GRSHGNNSSA-N 406.415 4.621 30 40 HJEB CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 19229229 YXVSGJKPMIIHJF-NRFANRHFSA-N 424.497 4.685 30 40 HJEB COc1ccc2[nH]c(C)c(CCNC(C)=C3C(=O)CC(c4ccccc4)CC3=O)c2c1 100140006 MVJUUHFOKBIVDW-UHFFFAOYSA-N 416.521 4.607 30 40 HJEB CCOc1cc2c(cc1/C=C1/S/C(=N/c3ccc(F)cc3)N(CC)C1=O)OCO2 409233788 XFUVKPHXJKXOGP-ULUMZXDSSA-N 414.458 4.577 30 40 HJEB Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCCN2CCCc2ccc(C)o2)n1 585293407 GXSGJOVMUPKTLM-QHCPKHFHSA-N 416.529 4.857 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 8914288 FRSUPPCMYIVBDN-LJQANCHMSA-N 406.438 4.656 30 40 HJEB O=C1C2=C(C(=O)c3ccccc31)N1C(=NN=C(c3ccccc3)[C@H]1c1ccccc1)S2 13763439 LISPYAXRSGKOKG-HXUWFJFHSA-N 421.481 4.841 30 40 HJEB O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1ccc(Cl)cc1 17206998 VVURBCAEZGEEPD-UHFFFAOYSA-O 421.735 4.988 30 40 HJEB Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)[C@H](C#N)c3nc4ccccc4o3)c12 40156542 OGCDCEBLBAHEKA-AWEZNQCLSA-N 413.462 4.637 30 40 HJEB Cc1cc(Cl)ccc1/N=C1/S[C@@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1C 101649881 HIGZIKHRUKFFKV-BIBRTQAFSA-N 415.946 4.855 30 40 HJEB CCOc1c(I)cc(/C=C/C(=O)c2ccc(C)cc2)cc1OC 408691578 GADBPACMAPASJW-JXMROGBWSA-N 422.262 4.903 30 40 HJEB COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCC(=O)O 409212318 OVSXXMATUYKMMW-DNTJNYDQSA-N 412.667 4.634 30 40 HJEB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)/C=C/c2cccs2)c1C#N 4087342 OLXHLCFQIIQQPY-FNORWQNLSA-N 408.504 4.961 30 40 HJEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2sccc2C)C3=O)cc1OC 9158353 VFUKEAHFBGSFRE-NDENLUEZSA-N 422.458 4.909 30 40 HJEB CCc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)cc1 9575321 WOZWSPNWSUUPHN-XKZIYDEJSA-N 424.449 4.772 30 40 HJEB Cc1ccc(-n2c(C)cc(C(=O)Cn3cc(C#N)c(=O)c4ccccc43)c2C)cc1C 60376245 RDZAVXPGHUTORQ-UHFFFAOYSA-N 409.489 4.780 30 40 HJEB Cc1ccccc1/N=C\c1cc(Br)cc(I)c1O 100181908 DIWJXWSNXLNPJK-IUXPMGMMSA-N 416.056 4.818 30 40 HJEB C=CCN1C(=O)[C@@H](CC(=O)c2ccc(Cl)cc2)S/C1=N\c1ccc(F)cc1 100879374 SJTQALOILLNJLY-HBWVRPOVSA-N 402.878 4.870 30 40 HJEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1 102926510 OHPBBLVHCBXSTL-MRJHHRETSA-N 419.864 4.975 30 40 HJEB N#Cc1s/c(=N/C(=N/c2ccccc2)c2ccccc2)n(Cc2ccccc2)c1N 103653671 PKGUPFDKYACDCL-LMCGJEQXSA-N 409.518 4.731 30 40 HJEB O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)Nc1cccc(Cl)c1 408574947 GVEKZHWNOQUJLU-UHFFFAOYSA-N 417.848 4.820 30 40 HJEB COc1ccc([N+](=O)[O-])cc1/N=C\c1cccn1-c1ccc(Br)cc1 408814584 HJCNBGAXYJYOCB-NDENLUEZSA-N 400.232 4.907 30 40 HJEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N/Cc3ccc(C(=O)O)cc3)c2C)c1 408967872 VMLKHGJQEQNSLS-MFKUBSTISA-N 404.466 4.588 30 40 HJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccccn4)c3C)S2)cc1 409238449 ACWBKZSZOLCOIR-ZHZULCJRSA-N 402.523 4.943 30 40 HJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1sccc1C 409309279 DURPEWOVRPRMBF-UHFFFAOYSA-N 404.333 4.754 30 40 HJEB C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2)SC1=S 1181007 DQXAYYNJHALGIY-PDGQHHTCSA-N 412.492 4.561 30 40 HJEB COc1ccccc1-c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 4279844 FPNDSCQXCRPXFE-FQEVSTJZSA-N 406.873 4.629 30 40 HJEB CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C\c2ccc(OC)cc2)C1=O 4478223 FCCFVZOJKZKLNB-BOPFTXTBSA-N 415.898 4.892 30 40 HJEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1 5129037 SYVAQYGZBKXDAY-QHCPKHFHSA-N 417.505 4.740 30 40 HJEB COC(=O)c1sc(NC(=O)c2ccc(OCc3ccccc3)cc2)c(C#N)c1C 5881618 SCSGASSHSOTRPP-UHFFFAOYSA-N 406.463 4.546 30 40 HJEB C=CCc1ccc(OCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c(OC)c1 7062506 MJNDLSLXYSPNIZ-QHCPKHFHSA-N 411.498 4.909 30 40 HJEB CSc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3ccco3)CC1=O)N2 19960124 LOOOHNJIBUPXKB-SGTLLEGYSA-N 412.902 4.662 30 40 HJEB O=[N+]([O-])c1ccc(N/N=C\c2cccc3c(Br)cccc23)c([N+](=O)[O-])c1 33368213 OKEITQVQQASTMF-GRSHGNNSSA-N 415.203 4.865 30 40 HJEB O=C(O)COc1ccc(C(=O)/C=C/c2c(Cl)nc(Cl)n2-c2ccccc2)cc1 40146085 LUUKECWQURFLLL-ZHACJKMWSA-N 417.248 4.539 30 40 HJEB Cc1ccc(O[C@H]2C(=O)N(CCc3csc(C)n3)[C@H]2c2ccc(C#N)cc2)c(C)c1 40157714 DOYUITCCRILMNG-XZOQPEGZSA-N 417.534 4.514 30 40 HJEB Cc1c(C#N)c(NC(=O)CN[C@H](C)c2ccc(Cl)cc2)n(Cc2ccco2)c1C 57470893 YLXLXSXGAKQXOA-OAHLLOKOSA-N 410.905 4.561 30 40 HJEB Cc1ccccc1/N=C1/S[C@H](CC(=O)Nc2cc(Cl)ccc2C)C(=O)N1C 101651169 HZXTUGIGUXMISW-LRWZUSMTSA-N 401.919 4.547 30 40 HJEB C=CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OC 409197389 DJFBDMNONIRHPL-UHFFFAOYSA-N 413.230 4.616 30 40 HJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(F)c3)cc12 409285552 XAMSXCPMITWZNK-UHFFFAOYSA-N 413.408 4.840 30 40 HJEB N#Cc1cc2c(nc1SCC(=O)Nc1cccc(C(F)(F)F)c1)CCCCC2 1022835 YIFFXFCQELMUOJ-UHFFFAOYSA-N 405.445 4.972 30 40 HJEB CCOC(=O)c1cc2cc(-c3c(C)oc4cc(OCC#N)ccc4c3=O)ccc2o1 1886828 RTMPESGGJSFDKX-UHFFFAOYSA-N 403.390 4.594 30 40 HJEB C=CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccc(Cl)cc1 3284494 CAIMCJPQDHHKQM-UHFFFAOYSA-N 424.957 4.856 30 40 HJEB C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC)cc1OC 8917153 GGAIHFJNUHKWNT-QFIPXVFZSA-N 419.477 4.630 30 40 HJEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc3sc4ccccc4n23)c1 9545399 BRCQPWNDFJIKDX-UHFFFAOYSA-N 421.551 4.600 30 40 HJEB O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(N3CCCCC3)cc2)c1O 16400485 LZYORBJLNKANNH-UDWIEESQSA-N 404.264 4.804 30 40 HJEB N#Cc1cccc(C(=O)N[C@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)c1 24716054 OINVWVLEAKCMCD-HXUWFJFHSA-N 420.394 4.973 30 40 HJEB C/N=C1/S/C(=C\c2cc(Cl)c(OCc3ccc(C)cc3)c(OC)c2)C(=O)N1C 408846988 OOBNZXJLWQLMGU-UIEPMZJASA-N 416.930 4.768 30 40 HJEB COC(=O)c1ccccc1-c1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)o1 408963409 BNHNLIDXSUXXQR-DEDYPNTBSA-N 418.474 4.933 30 40 HJEB CN1C(=O)/C(=C\c2cccc(Cl)c2Cl)S/C1=N\c1ccc(C(=O)O)cc1 409056773 IIQNUYAAZGSCIJ-VMRLKROVSA-N 407.278 4.925 30 40 HJEB C=C(C)c1cccc(C(C)(C)NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 3202837 QPADIYOGPOLUKW-UHFFFAOYSA-N 404.514 4.574 30 40 HJEB Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc(O)c(Cl)c2)c2ccccc2)cc1 4746181 BJIIXQMIYOJPNS-UHFFFAOYSA-N 400.887 4.602 30 40 HJEB C=C(C)Cn1c(SCc2ccc(Br)cc2)nnc1-c1ccncc1 16788638 ZAZMXCVJIINZMZ-UHFFFAOYSA-N 401.333 4.971 30 40 HJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](C)CC2=O)N1 26456722 BRIRPYGSNNHHOK-FPTDNZKUSA-N 421.928 4.896 30 40 HJEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(Cl)c1 27533347 LIKSSSNTKZAYHH-OXJNMPFZSA-N 423.896 4.588 30 40 HJEB CC(=O)C1=NN(c2ccccc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 1823631 MDAIAPJONMUDJA-NRFANRHFSA-N 409.536 4.828 30 40 HJEB Cc1sc2ncnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)c2c1C 1895264 BVVVCBHLOKTTTD-UHFFFAOYSA-N 414.581 4.851 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1 3235806 HDZUNCJSFJQKNQ-UHFFFAOYSA-N 417.292 4.859 30 40 HJEB C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc21 8959551 CMXQVSVVEDBYLK-UHFFFAOYSA-N 418.415 4.895 30 40 HJEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2nc3ccccc3s2)n1 8997378 BOEIAUSQVSTKFK-UHFFFAOYSA-N 408.430 4.621 30 40 HJEB Cc1ccc(/C=N/n2c(-c3ccc(Cl)cc3)cs/c2=N\C[C@@H]2CCCO2)o1 12528712 HFVQWNOCBPUPNB-FGBPCRROSA-N 401.919 4.733 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O)c1cccc([N+](=O)[O-])c1 13770150 KPYVOCAZKKRTDD-JAIQZWGSSA-N 405.337 4.569 30 40 HJEB Cc1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@H](Cc4cccc(C)c4)S3)o2)cc1 16713112 DHMYLNRZDXBYNT-GQBLCDNYSA-N 403.507 4.728 30 40 HJEB CCOc1cc(/C=C2/S/C(=N\c3cc(Cl)cc(Cl)c3)NC2=O)ccc1O 18180509 ABCOFLJHQLTPON-OMCISZLKSA-N 409.294 4.989 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1Cl 19867191 ORXXVDIOZMNKTL-AOMKIAJQSA-N 407.897 4.875 30 40 HJEB O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1Cl)n1nc(-c3ccco3)nc1N2 28629133 VVRFXTHCMPPKAT-KRWDZBQOSA-N 401.253 4.867 30 40 HJEB COc1ccccc1NC(=O)COc1nc(C2CCCCC2)c2c(c1C#N)CCC2 32074904 OJWRJEHDVXCZBB-UHFFFAOYSA-N 405.498 4.516 30 40 HJEB N#Cc1nc(-c2ccccc2)oc1N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 36370006 GWGFHCVZJVRWTA-KKSHJYNMSA-N 400.526 4.613 30 40 HJEB biogenic COc1ccc(-c2nn(-c3ccccc3)cc2CN(CCC#N)Cc2cccnc2)cc1 78958426 MSWFFMFFQKDYOA-UHFFFAOYSA-N 423.520 4.859 30 40 HJEB C=CCN1C(=O)[C@H](CC(=O)c2ccc(Cl)cc2)S/C1=N\c1ccc(F)cc1 100879371 SJTQALOILLNJLY-FGLUDEAJSA-N 402.878 4.870 30 40 HJEB COC(=O)c1ccc(/N=C\c2ccc(/C=N/c3ccc(C(=O)OC)cc3)cc2)cc1 101347650 CKDMGPPZAUDRLJ-WFOJNGAISA-N 400.434 4.761 30 40 HJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccccc2)sc1C 102925303 USTFMBZIWINNNZ-SELCWUDQSA-N 408.454 4.525 30 40 HJEB CCCCCCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NC(C)C 408709382 RWLVILHQVHNVPL-UHFFFAOYSA-N 417.594 4.800 30 40 HJEB CC[C@H]1S/C(=N\N=C\c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O 2349291 AETFSMINIPKYHT-RCRZSSQQSA-N 401.919 4.593 30 40 HJEB CC1=C(C(=O)Nc2ncccc2C)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1 5433439 CRCOWAMYSPYFHY-NRFANRHFSA-N 419.500 4.772 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@@H](C)Oc1ccccc1 13850557 OAEUFMNCWQGGPB-QGZVFWFLSA-N 422.554 4.897 30 40 HJEB COc1ccccc1CSc1nc2c(c(-c3cccs3)c1C#N)CN(C)CC2 20230556 NWEXXXRFVSMGGJ-UHFFFAOYSA-N 407.564 4.971 30 40 HJEB CCOc1ccc2nc(SCC(=O)Nc3nc4ccccc4s3)c(C#N)cc2c1 35289284 JYHFZSMDLVORRY-UHFFFAOYSA-N 420.519 4.846 30 40 HJEB O=C(Cn1cc(/C=N/c2ccc(-c3ccccc3)cc2)c2ccccc21)N1CCOCC1 197600202 ILLOLWJMTFHFIG-MTDXEUNCSA-N 423.516 4.918 30 40 HJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1 409067238 CCABNQVNOIHHCM-FSJBWODESA-N 412.833 4.677 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(Br)s1 409407899 VYKVTARUEAAVKR-UHFFFAOYSA-N 410.296 4.770 30 40 HJEB COc1cccc([C@H]2CCCCC[C@H]2OS(=O)(=O)c2ccc(C)cc2)c1OC 1725313 YGWUWPYYYFNKPI-UYAOXDASSA-N 404.528 4.834 30 40 HJEB O=S(=O)(O[C@@H](c1ccccc1C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 78953570 DYUOUZACFVDUCP-ZDUSSCGKSA-N 402.287 4.853 30 40 HJEB CCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(Br)cc1 102800863 FRZKPXLOZQFZAX-SELCWUDQSA-N 414.299 4.671 30 40 HJEB CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 102965377 MGVMLFDIOQVANU-DKCLWVDASA-N 411.468 4.895 30 40 HJEB COc1cc(Cl)cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c1O 409239842 QUIHHRQZEKSVBQ-VIZOYTHASA-N 409.294 4.908 30 40 HJEB CC(C)(C)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl 409341187 DIISDOUMMDXUOA-UHFFFAOYSA-N 420.296 4.716 30 40 HJEB CC(C)(O)C#Cc1ccc([C@@H]2SCCN2C(=S)Nc2cccc(Cl)c2)s1 1441374 ANVNAJRLGAWZLQ-KRWDZBQOSA-N 423.028 4.968 30 40 HJEB C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)OCC)cc3)N(C)C2=O)cc1 2232024 YDCWJGPNJZQCMO-BRNMAAFJSA-N 422.506 4.662 30 40 HJEB COc1cccc([C@H]2CC(=O)N(c3cc(C)cc(C)c3)C3=C2C(=O)CCC3)c1OC 4944959 CBKFXKWKGARDSZ-LJQANCHMSA-N 405.494 4.848 30 40 HJEB CO/N=C(/CS(=O)(=O)c1ccccc1)c1sc(-c2ccc(Cl)cc2)nc1C 8888455 XIMWPTSEBJOAIO-XLNRJJMWSA-N 420.943 4.596 30 40 HJEB N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(N2CCOCC2)cc1 9913403 SZVKKJFLSARBFD-UHFFFAOYSA-N 415.518 4.798 30 40 HJEB COc1cc(-c2nc3ccccn3c2/N=C/c2cc(Cl)c(O)c(OC)c2)ccc1O 16196043 JPYGQMZBCVAVHE-WYMPLXKRSA-N 423.856 4.834 30 40 HJEB C[C@@]1(/C=N/Nc2nnc(N/N=C/[C@@]3(C)CCC=CO3)c3ccccc23)CCC=CO1 17418206 IIIUVQDDJAPYDT-DPXFZGLGSA-N 406.490 4.591 30 40 HJEB Cc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1 19960029 WFGHROMAMDOTLS-SCLBCKFNSA-N 414.387 4.614 30 40 HJEB COc1ccc(C(=O)C2=CN(c3ccc(C)c(F)c3)c3ccccc3S2(=O)=O)cc1 32984213 QWBJYBPLCHOESU-UHFFFAOYSA-N 423.465 4.792 30 40 HJEB O=C1/C(=N/Nc2ccc(Cl)cc2)SC(=S)N1Nc1nc2ccccc2s1 36633754 IESZDXJGUDFNTK-MOSHPQCFSA-N 419.944 4.563 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc(Br)c1 57478222 FRTXRBNBZAAFSQ-GOSISDBHSA-N 424.294 4.581 30 40 HJEB CC(=O)C1=C(O)OC(C)=C[C@@]12Nc1cc(-c3ccccc3)cc(Br)c1O2 100489687 VACYDTKXEMBKNM-FQEVSTJZSA-N 414.255 4.909 30 40 HJEB COC(=O)c1ccccc1/N=C\c1cc(C)n(-c2ccc(C(=O)O)c(Cl)c2)c1C 408842639 BIZNMVFJLGJCQW-MSXFZWOLSA-N 410.857 4.983 30 40 HJEB C/N=C1/S/C(=C/c2cc(C)n(-c3ccc(Br)c(C)c3)c2C)C(=O)N1C 408929206 IHTSMWBFSMWYKI-DNCSRFGUSA-N 418.360 4.697 30 40 HJEB N#CCOc1ccccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409298049 VPPHKUHZYZLSRZ-UHFFFAOYSA-N 420.428 4.594 30 40 HJEB N#Cc1ccccc1NC(=O)CSc1ncnc2sc(-c3ccccc3)cc12 3421947 XDKHOMJXVKQNIN-UHFFFAOYSA-N 402.504 4.961 30 40 HJEB C=CCOc1ccc([C@H]2CC(=O)Nc3[nH]nc(-c4ccc(Cl)cc4)c32)cc1OC 4944153 QYPYLMCYFBXWMH-MRXNPFEDSA-N 409.873 4.778 30 40 HJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 6812968 ORVVFGBOCKZPHU-NRFANRHFSA-N 407.510 4.517 30 40 HJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)s1 8996352 NNUIYEGDOWBANC-IBGZPJMESA-N 419.506 4.753 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc([C@H](C)CC)cc2)nnc1-c1ccncc1 16789433 UDEGNWFFNDUKNL-MRXNPFEDSA-N 407.543 4.770 30 40 HJEB N#CC[C@@H](CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1c(F)cccc1F 20366113 WWZPQCDNQYPEIV-JTQLQIEISA-N 419.737 4.583 30 40 HJEB C=CCOc1ccc(/C=C2\C(=O)N([C@H](C)c3ccccc3)C(C)=C2C(=O)OC)cc1 408769938 QVCAGVGHNXXLFP-VULIGXMUSA-N 403.478 4.685 30 40 HJEB C#CCn1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21 409284015 KIYBTOQQHOYGJU-UHFFFAOYSA-N 408.505 4.914 30 40 HJEB CCOc1ccc2nc(SCC(=O)N3CCCc4ccccc43)c(C#N)cc2c1 907353 MUTNXFURXUXGMK-UHFFFAOYSA-N 403.507 4.577 30 40 HJEB C=CCOc1cccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)c1 2502564 MOADIYIJDKOEPI-QHCPKHFHSA-N 406.507 4.567 30 40 HJEB Cc1ccc(C(=O)/N=C2\SCCN2C(=O)c2ccc(C)c(Cl)c2)cc1Cl 4699574 UWXHOKCQJQCSBJ-QOCHGBHMSA-N 407.322 4.996 30 40 HJEB Cn1c(CNC(=O)c2ccccc2SCc2ccc(C#N)cc2)nc2ccccc21 8164383 GPHIPEMFTGWICM-UHFFFAOYSA-N 412.518 4.667 30 40 HJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccccc3)sc2c1 9302051 YEFANLJBQRYJNJ-LJQANCHMSA-N 416.458 4.981 30 40 HJEB CN(C(=O)CSc1ccccc1C(=O)Nc1ccc(CC#N)cc1)C1CCCCC1 14186262 JGQRMRXBNPOLIO-UHFFFAOYSA-N 421.566 4.888 30 40 HJEB C/C(=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1 19850203 VBRMXZXPZNWJMH-QOMWVZHYSA-N 414.509 4.726 30 40 HJEB COc1ccc2cc(CN(C)CCC(=O)Nc3sc4c(c3C#N)CCC4)ccc2c1 24929064 DACSGZIDWDOEDN-UHFFFAOYSA-N 419.550 4.731 30 40 HJEB C=CCN(CC=C)C[C@@H](C(C)=O)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 31841556 IOCCDVLNDBHVFM-JTHBVZDNSA-N 417.505 4.510 30 40 HJEB C=CCNC(=S)N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 33697667 ZVFRJPDEKNMPPY-FOKLQQMPSA-N 424.353 4.565 30 40 HJEB N#Cc1ccc(N2CCC(C(=O)N(Cc3cccs3)c3ccc(F)cc3)CC2)nc1 48300061 JIKMMPYDDGUJIR-UHFFFAOYSA-N 420.513 4.604 30 40 HJEB N#Cc1cc(NC(=O)c2cccc(NC(=O)CCCc3cccs3)c2)ccc1F 97544212 SJISNTINKCBHQP-UHFFFAOYSA-N 407.470 4.973 30 40 HJEB CC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 118936693 YWMWIAVBBQGFEY-HUZIOFMUSA-N 400.559 4.854 30 40 HJEB Cc1cc(NC(=O)[C@H](C)Sc2ccccc2/N=C/c2cccnc2Cl)no1 215718036 LDEBNIYQLWXMHY-YSRRJJCPSA-N 400.891 4.901 30 40 HJEB C=CCN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1 224732016 NDVRQMINTHVPSW-UHFFFAOYSA-N 400.725 4.792 30 40 HJEB CCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccc(Cl)cc1 408962929 LEPXOOCLUIVKPR-UDIJICLVSA-N 403.847 4.578 30 40 HJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1OC(C)C 1119191 BFKQYVFCLFCYNH-YCASGBEESA-N 420.509 4.705 30 40 HJEB C=CCOc1ccc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)cc1OC 4662516 ZPQPAEVFDKAASH-IFSHFEHQSA-N 417.490 4.564 30 40 HJEB C=CCOc1ccc(/C=C/C(=O)OCc2c(C(=O)OCC)oc3ccccc23)cc1 7735991 JFYNHPJGNDFVIE-SDNWHVSQSA-N 406.434 4.931 30 40 HJEB COc1ccc(C[C@@](C#N)(CC(=O)Nc2ccccc2)c2nc3ccccc3[nH]2)cc1 8746510 UAGUGXBZLJTEDL-VWLOTQADSA-N 410.477 4.604 30 40 HJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 9374745 PWBBGJXFROUVAD-SFHVURJKSA-N 420.292 4.527 30 40 HJEB Cc1cc(C(F)(F)F)c(C#N)c(SCCCC(=O)N2CCc3ccccc32)n1 9422061 ZVTYGKCZOKNFIW-UHFFFAOYSA-N 405.445 4.742 30 40 HJEB Cc1cc(C(=O)CSc2nc3ccccc3n2CCC#N)c(C)n1Cc1ccco1 12547337 FUKDNRYIVWDWTO-UHFFFAOYSA-N 418.522 4.985 30 40 HJEB COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4C)ccc3C2=O)cc1 12860355 JVPJZSIKOYWBRF-XKZIYDEJSA-N 414.413 4.617 30 40 HJEB biogenic C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc(OCCC)c1 20672409 SEVMMYGAEUSVFP-QFIPXVFZSA-N 403.482 4.843 30 40 HJEB Cc1cccc(/N=C2\c3cc([N+](=O)[O-])ccc3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])c1 22247814 TXXZCDVOLGIYSQ-QZQOTICOSA-N 404.338 4.869 30 40 HJEB CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O 28539149 ZHVSXWCIYWYBQP-QJRAZLAKSA-N 410.599 4.859 30 40 HJEB C[C@@H]1CCCN(CN2C(=O)/C(=N\c3ccc(Br)cc3)c3ccccc32)C1 32136148 YIFHAYRGSLQIIJ-LYLVPTPKSA-N 412.331 4.606 30 40 HJEB C=CCn1c(COc2ccccc2OC)nnc1SCc1ccc(Cl)cc1 409334984 YFSKITDXIHZVRC-UHFFFAOYSA-N 401.919 4.997 30 40 HJEB CCOc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(OCC)c1 409403628 IPGCAYQEGJEFMB-UHFFFAOYSA-N 413.477 4.743 30 40 HJEB C=CCN(C(=O)c1ccc(-c2ccc(C(=O)N(CC=C)C3CC3)cc2)cc1)C1CC1 544412531 RBWHZUNQKWBBAK-UHFFFAOYSA-N 400.522 4.935 30 40 HJEB COc1ccc(-n2c(NC(=O)c3ccccc3)c(C#N)c3nc4ccccc4nc32)cc1 2277724 NOZXMLNVKRSZNL-UHFFFAOYSA-N 419.444 4.706 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccccc1Cl 2446828 GDEBASJXMQLQQY-UHFFFAOYSA-N 414.918 4.524 30 40 HJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 3150600 DHGKISZWENSJPF-HXUWFJFHSA-N 412.486 4.542 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nn1[C@@H]2c1ccncc1 4748781 PIDJLYDIMTXPOQ-HXUWFJFHSA-N 417.538 4.624 30 40 HJEB C=CCn1c(C)cc(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c1C 5396359 XNOUWLGBDQWQLS-UHFFFAOYSA-N 412.584 4.845 30 40 HJEB CCCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nnc1C(C)C 6400197 YKGPWSHQRLMSLW-CYBMUJFWSA-N 417.604 4.600 30 40 HJEB O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1 6889029 OLEYKATWAPCLEU-UXBLZVDNSA-N 410.322 4.674 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(F)cc2)no1 13553058 XWLBXPFPILLSRN-HXUWFJFHSA-N 418.380 4.651 30 40 HJEB CCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)O 17527459 XPCBQARLSPQUSM-GOSISDBHSA-N 422.522 4.636 30 40 HJEB CN1C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)S/C1=N/c1ccc(C(=O)O)cc1 100214959 IPHRWXNUSZEWPF-NRNLIPJVSA-N 423.277 4.631 30 40 HJEB CCOc1ccc(/N=C/c2cc(I)c(O)c(OCC)c2)cc1 113853114 ZOMVRYRKCXSIDR-YBFXNURJSA-N 411.239 4.545 30 40 HJEB COc1cc(/C=C2\CCC/C(=C(/O)C(F)(F)F)C2=O)cc(Br)c1O 408562689 AGGDPLGLVGSWJZ-LFKWHJGZSA-N 407.182 4.674 30 40 HJEB COc1cc(/C=N/c2ccc(C(C)=O)cc2)ccc1OCc1ccc(C(=O)O)cc1 408966532 NCNFCXXHRWPAJU-AFUMVMLFSA-N 403.434 4.926 30 40 HJEB C=CCSc1nnc(-c2cnn(-c3ccccc3)c2N)n1-c1ccc(Cl)cc1 2585258 KRYFAXZIRVDURW-UHFFFAOYSA-N 408.918 4.634 30 40 HJEB CC(C)CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccncc1 5858735 ZHCKGMVHYQUCDV-KRWDZBQOSA-N 424.570 4.504 30 40 HJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1ccccc1 13720109 MWUYPQRPPRMLAV-UHFFFAOYSA-N 408.523 4.684 30 40 HJEB C=CCn1c(COc2ccc(Br)cc2)nn(CC(=O)C(C)(C)C)c1=S 16768910 KEFVXOZBFDUXHD-UHFFFAOYSA-N 424.364 4.557 30 40 HJEB Cc1ccc(-n2c(N/N=C\c3ccccc3)nc3sc4c(c3c2=O)CCC4)cc1 34806449 GEVINCQADXJWTR-OYKKKHCWSA-N 400.507 4.690 30 40 HJEB CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC(O)=C(O)C1=O 100047723 NULLRXHRYOXSEW-UWJYYQICSA-N 414.539 4.625 30 40 HJEB in-vitro CCOc1cc(/C=C2\SC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCC#N 106708293 DCBSFBCARPTLLM-MOSHPQCFSA-N 408.479 4.533 30 40 HJEB O=C1/C(=N\Nc2cccc(Cl)c2Cl)c2cc(F)cc(F)c2N1C1CSC1 223749823 VAICYUAKWNVDDU-HAHDFKILSA-N 414.264 4.550 30 40 HJEB C=CCN(c1cccc(Cl)c1Cl)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C 225089411 URSJPUNSFNYARB-UHFFFAOYSA-N 401.271 4.591 30 40 HJEB COc1ccc(/N=C\c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1Cl 408803201 MIVFVGAROXYWRX-YUMHPJSZSA-N 422.912 4.837 30 40 HJEB N#Cc1ccc(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CCCC2)cc1 3401702 LPACHCGAGNQKKM-UHFFFAOYSA-N 406.873 4.847 30 40 HJEB N#Cc1ccccc1CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F 6473825 DRUNNWNMXGPDIY-UHFFFAOYSA-N 405.429 4.828 30 40 HJEB C=CCn1c(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)nc2ccccc21 9864274 SGOMEKGWTGHHSL-UHFFFAOYSA-N 407.326 4.963 30 40 HJEB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)/C=C/c3ccco3)c3cc(Cl)ccc32)cc1 10059536 JAZAQFKPBXSSBB-GTCGAKFVSA-N 421.880 4.648 30 40 HJEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(C)n(-c4ccccc4)c3C)C2=O)s1 136081198 OOHUJHXLEURVRN-NHEOGQCNSA-N 408.552 4.926 30 40 HJEB C=CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 224693240 YWJVFTGUDILQHH-UHFFFAOYSA-N 400.725 4.792 30 40 HJEB CCOc1cc(Cl)c(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)cc1OC 408967154 SRHDGPGRZQPIIK-RQZCQDPDSA-N 406.866 4.778 30 40 HJEB CC1=C(c2ccc(NN=C3C(=O)CCCC3=O)cc2)C(=O)[C@@H](c2ccccc2)[C@@H]1C 1554503584 ORBQGSCVJJVFIN-IVZQSRNASA-N 400.478 4.553 30 40 HJEB CCn1c(C)nc2cc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)ccc21 2065412 SUTXSTZQWOYSLF-UHFFFAOYSA-N 418.284 4.692 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2Cl)cc1 5446248 WQSDLGIATVZKFT-HXUWFJFHSA-N 404.853 4.826 30 40 HJEB C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1 6185966 PYRQWPVXSJYYGJ-UHFFFAOYSA-N 414.874 4.668 30 40 HJEB N#CCc1ccc(NC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1 38849868 VHTJCAZIWVCMFU-UHFFFAOYSA-N 402.325 4.910 30 40 HJEB CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OC(F)(F)F)cc1 97939628 ONTXGHHHVQJMQH-KRWDZBQOSA-N 414.424 4.727 30 40 HJEB CC(C)COc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)c(C#N)c1 225777985 AIWGCAWXCWSBGO-UHFFFAOYSA-N 412.917 4.933 30 40 HJEB Cc1nc(SCC(=O)N[C@](C)(C#N)C2CC2)c2c(-c3cccs3)csc2n1 3386349 UVKKGIUTVYQHLH-LJQANCHMSA-N 414.581 4.629 30 40 HJEB O=C1N/C(=N\c2ccccc2)S/C1=C/c1cc(Br)cc(Cl)c1O 5201246 SOXPHOKNVXFKFW-NTUHNPAUSA-N 409.692 4.700 30 40 HJEB COc1cc([C@@H]2Nc3cc(C)ccc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O 5218509 UAUXGUXAQNUKCY-QFIPXVFZSA-N 408.498 4.940 30 40 HJEB CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O 5966397 SVLCVHNEBRFXTG-WQRHYEAKSA-N 416.271 4.906 30 40 HJEB O=[N+]([O-])c1ccccc1/C=N/Nc1nc(-c2ccc(Br)cc2)cs1 8515214 UKYYRXWBIVZXJX-GIJQJNRQSA-N 403.261 4.927 30 40 HJEB COc1cc(/C=C/c2nc(C#N)c(N[C@@H](C)c3ccccc3)o2)cc(OC)c1OC 8534288 IEBHLILFKVHTRB-NKSUMMKUSA-N 405.454 4.916 30 40 HJEB C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)c1ccccc1 9327915 YDPQMMVNXXZPPJ-UHFFFAOYSA-N 419.550 4.897 30 40 HJEB N#Cc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(Br)cc12 12428820 XQEXFHWFSUHERA-UHFFFAOYSA-N 422.204 4.933 30 40 HJEB C=CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nnc1-c1cc2ccccc2o1 15019327 JYHLPZISHSGVEE-WBVHZDCISA-N 410.543 4.664 30 40 HJEB C[C@@]1(/C=N/Nc2nnc(N/N=C\[C@@]3(C)CCC=CO3)c3ccccc23)CCC=CO1 17418200 IIIUVQDDJAPYDT-HHDIKHNJSA-N 406.490 4.591 30 40 HJEB CCCOc1c(Cl)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC 19972688 ISYJIFSIELHZTC-UHFFFAOYSA-N 415.917 4.838 30 40 HJEB CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(Cl)c1 27533338 LIKSSSNTKZAYHH-UZLBHIALSA-N 423.896 4.588 30 40 HJEB COc1cc2cc(C#N)c(SCC(=O)Nc3ccc(Cl)cc3)nc2cc1OC 35288608 VYSUEAPYPQMCEU-UHFFFAOYSA-N 413.886 4.508 30 40 HJEB Cc1cc(C)c2nc(NCCNC(=S)Nc3cccc(C)c3C)c(C#N)cc2c1 35312872 SDYCNARMSBHGHY-UHFFFAOYSA-N 403.555 4.739 30 40 HJEB CC(C)CCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccnc1 44973574 WOUCJRISLOXHGX-KRWDZBQOSA-N 423.586 4.793 30 40 HJEB C=CCOc1c(Br)cc(C(=S)N2CCCC2)cc1Br 107925940 SDCPUURNQJUWBE-UHFFFAOYSA-N 405.155 4.548 30 40 HJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(Br)s2)C1=O 409174045 QPBVLZWPJLIVOL-NTUHNPAUSA-N 405.298 4.619 30 40 HJEB COc1ccc(CCNc2oc(Cc3cccc4ccccc34)nc2C#N)cc1OC 2439658 MVSMAYUECPPYMV-UHFFFAOYSA-N 413.477 4.962 30 40 HJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1c(F)cccc1Cl 4189322 BQIHILLSARWNLG-CZYCVGMRSA-N 414.864 4.710 30 40 HJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2)sc1C 5800389 RMSBFYPVLDEBNC-GOSISDBHSA-N 408.454 4.682 30 40 HJEB O=C1N/C(=N\c2ccc(O)cc2)S/C1=C/c1ccc(OCc2ccccc2)cc1 8436054 ILYCGCNTZAQYCK-KGENOOAVSA-N 402.475 4.863 30 40 HJEB O=[N+]([O-])c1ccc(/C=N/NCc2c(Cl)cccc2Cl)c(Br)c1 9196599 DFNZEVKXHQKTAQ-CNHKJKLMSA-N 403.063 4.788 30 40 HJEB CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C2=C(CCCC2=O)N1 20028855 XDAKKMWAMFKULX-FQEVSTJZSA-N 418.459 4.686 30 40 HJEB CCOc1ccc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccccc32)cc1 32984113 RAXAGAPIBHXAMB-UHFFFAOYSA-N 405.475 4.735 30 40 HJEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 33618029 WMILMIVKOPSYNE-LSFURLLWSA-N 400.306 4.529 30 40 HJEB N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1 49574928 PPPXFUZXGGVQPF-QHCPKHFHSA-N 415.468 4.641 30 40 HJEB C=C[C@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 257362271 ZWXVYWVIUDLPJE-WZQXEWHQSA-N 415.557 4.888 30 40 HJEB Cc1cccc(-n2c(C)cc(/C=N\NS(=O)(=O)c3ccc4ccccc4c3)c2C)c1 408763242 IJFFVNLDUPABLP-XYGWBWBKSA-N 417.534 4.868 30 40 HJEB O=C(NCc1ccc(/C=N/c2ccccc2Cl)o1)C(=O)Nc1cccc(Cl)c1 408872774 IOOAYFFYLZQIAN-FOKLQQMPSA-N 416.264 4.592 30 40 HJEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C)c3)c(OCC)c2)C1=O 4600231 LLVFUJUAWZHXMZ-KGENOOAVSA-N 407.491 4.642 30 40 HJEB C=C(C)COc1ccc2c(C)c(CC(=O)N[C@H](C)CCc3ccccc3)c(=O)oc2c1 6624046 NHGKYFOFHDHHCI-GOSISDBHSA-N 419.521 4.736 30 40 HJEB biogenic Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2cccn2C)n(C2CCCCC2)c1C 8156884 SVBZSJCFRGEXAM-QFIPXVFZSA-N 407.562 4.596 30 40 HJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccc2)cc1 100342915 PFWSAMONBAYKQY-MRJHHRETSA-N 419.864 4.975 30 40 HJEB CCCCCCCCSC(SCCCCCCCC)[C@@H](O)[C@H](O)[C@H](O)CO 104215650 ABBLQBVOPDTFFK-AQNXPRMDSA-N 424.713 4.575 30 40 HJEB CCC(=O)O[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1OC(=O)CC 118928888 CEJCQFWDKRWGSH-HBGNDKNRSA-N 416.558 4.772 30 40 HJEB CC(=O)[C@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 118936695 YWMWIAVBBQGFEY-WZJURRCUSA-N 400.559 4.854 30 40 HJEB C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1ccc2ccccc2c1 225065788 BEVHXKVVQHYOHH-UHFFFAOYSA-N 409.507 4.706 30 40 HJEB C=CCOc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(C)cc2)c1 225420541 OMNKIOFVTNZFJQ-JWGURIENSA-N 402.450 4.562 30 40 HJEB Sc1nncn1/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 408819288 PUBLDGUKYICDMP-GZIVZEMBSA-N 402.310 4.759 30 40 HJEB CCCCOc1ccccc1/C=C1/S/C(=N\c2cccc(C(=O)O)c2)N(C)C1=O 409058243 JUURAPCSHRNFNM-XGHAMVSDSA-N 410.495 4.798 30 40 HJEB CCN1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3C#N)c3ccccc23)C1=O 409108298 ZQTAIERDVISHEH-CIAFOILYSA-N 401.491 4.926 30 40 HJEB C#CCOc1c(Br)cc(CNc2ccc(OCC)cc2)cc1OCC 409114469 HNRZPYNGXGPBBW-UHFFFAOYSA-N 404.304 4.871 30 40 HJEB COc1ccc(N(Cc2ccccc2C#N)S(=O)(=O)/C=C/c2ccccc2)cc1 3398364 WAHZOCOHIVNIBS-FOCLMDBBSA-N 404.491 4.574 30 40 HJEB N#C[C@H](C(=O)CCCC(=O)Nc1cccc([N+](=O)[O-])c1)c1c(Cl)cccc1Cl 8655386 WYHBMGHHMORGDS-CQSZACIVSA-N 420.252 4.887 30 40 HJEB C=CCOC(=O)c1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1 216830708 MULRMPQIUWRVIZ-UHFFFAOYSA-N 409.251 4.909 30 40 HJEB C=CCOc1c(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCC 408937030 HMNJXEYBIHSGTM-JAIQZWGSSA-N 420.809 4.566 30 40 HJEB C=CCOc1cccc(/C=C2\C(=O)N([C@@H](C)c3ccccc3)C(C)=C2C(=O)OC)c1 409002637 VVHKKEFEESTWOF-DBZAVIBRSA-N 403.478 4.685 30 40 HJEB C=CCN1C(=O)S/C(=C/c2cc(C)n(-c3cc(Cl)ccc3OC)c2C)C1=O 409065272 IOUSHRDWSZMQOF-VCHYOVAHSA-N 402.903 4.978 30 40 HJEB Fc1cccc(COc2ccccc2/C=N/n2c(S)nnc2-c2ccccc2)c1 409066019 GQAGGYCBBRXSRO-ZVHZXABRSA-N 404.470 4.834 30 40 HJEB CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCC(=O)O 409214326 XMCSRZXKLNQEPA-UFFVCSGVSA-N 406.276 4.679 30 40 HJEB O=C1CSC(=S)N1/N=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 409342714 FEDGCOFTYGYAAX-QGMBQPNBSA-N 423.928 4.594 30 40 HJEB N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 3279143 IWTXCOPXHTXOJT-UHFFFAOYSA-N 411.490 4.537 30 40 HJEB CCCCCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1OC 4424095 LXGJCKGWBWSMBW-QFIPXVFZSA-N 424.545 4.904 30 40 HJEB N#CCCn1cc(C(=O)CSc2nnc(Cc3ccccc3)o2)c2ccccc21 4889622 YNPKHWZPAMGRMI-UHFFFAOYSA-N 402.479 4.504 30 40 HJEB N#C[C@H]1CC(c2ccccc2)=NN1c1ccc(Br)cc1Br 4903604 LHIIVUKQJIPVOC-CYBMUJFWSA-N 405.093 4.718 30 40 HJEB C=CCn1c(C)cc(C(=O)CSc2nnc([C@H](C)Oc3ccccc3F)o2)c1C 7137316 STPGJVYYSVDBPK-HNNXBMFYSA-N 415.490 4.928 30 40 HJEB C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccco1 9261463 WUEMQHYCARVEGL-UHFFFAOYSA-N 423.523 4.578 30 40 HJEB Sc1nnc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1cccc(Cl)c1Cl 9308613 ROAOSRSSEDSTJF-UFFVCSGVSA-N 415.309 4.813 30 40 HJEB O=C1/C(=N\Nc2ccccc2Br)C(c2ccccc2)=NN1c1ccccc1 12376579 LHGROWSPLMMVDV-GFMRDNFCSA-N 419.282 4.668 30 40 HJEB O=[N+]([O-])c1ccccc1/C=C\C=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1 12464255 JIKXIYMGLIPJKC-KKEQIAIASA-N 424.504 4.981 30 40 HJEB C=CCn1c(S[C@@H](C)c2nc(C(C)C)no2)nc2sc3c(c2c1=O)CCCC3 12859787 GUFQMIUZXYDXNX-LBPRGKRZSA-N 416.572 4.883 30 40 HJEB C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)c1 16737313 RBNPDSVWJJEZDS-HSZRJFAPSA-N 424.456 4.811 30 40 HJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C(C)(C)C)cc1 22078490 BCYVUTLXQQFXAF-JOCHJYFZSA-N 420.553 4.514 30 40 HJEB C=CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccccc2C)c2cccc(Cl)c21 32105782 KGLIWRNNEMDQHF-QHCPKHFHSA-N 418.884 4.645 30 40 HJEB CC[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccccc2)C1=O 33735049 IYSWZQWBFPRQDG-BGBIMMFTSA-N 416.344 4.693 30 40 HJEB Cc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc4c(c3)NC(=O)CS4)n2)cc1 41513876 VACLZWHRQMVCJL-HNNXBMFYSA-N 405.504 4.653 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Oc1ncn(Cc3ccccc3)c(=N)c1[C@H]2c1ccccc1 101149672 GWUJQXSTGQOGDA-NRFANRHFSA-N 411.505 4.578 30 40 HJEB COCCCN1C2=C(C(=O)CCC2)C(c2cn(C)c3ccccc23)C2=C1CCCC2=O 408897284 MLYMCVMAVHMNIJ-UHFFFAOYSA-N 418.537 4.628 30 40 HJEB C=CCc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)ccc1O 409031371 AVIMFMSGVKLMAG-XYOKQWHBSA-N 408.326 4.622 30 40 HJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(CC)cc1 409315099 NGMAEXKXBZFGGZ-UHFFFAOYSA-N 412.331 4.946 30 40 HJEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3cccc(C)c3)n2)cc1OC 968844 GHIBZBZMFKFSLR-UHFFFAOYSA-N 419.506 4.677 30 40 HJEB Cc1ccc(Cl)cc1NC(=O)CO/N=C/c1c(C)nn(-c2ccccc2)c1Cl 3290297 QPLCEBTZLJASJH-FOKLQQMPSA-N 417.296 4.785 30 40 HJEB O=C(/C=N/OCc1ccc(Br)cc1)Nc1cccc(C(F)(F)F)c1 3326079 BMMMWMMQJXFSRS-ZVBGSRNCSA-N 401.182 4.609 30 40 HJEB C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1-c1ccc(Cl)cc1 3536800 WWFQUEWPKOTQQU-WMLDXEAASA-N 404.967 4.572 30 40 HJEB Cc1cc(N/N=C/c2cc(Cl)cc(Cl)c2O)nc(NCc2ccccc2)n1 4812337 QFICRPXNOJGURQ-FOKLQQMPSA-N 402.285 4.856 30 40 HJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)sc1C 5800391 WFQGRFNLGFNSHH-GOSISDBHSA-N 408.454 4.682 30 40 HJEB Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n(CC(C)C)c1C 6589119 PRGZFPJTMQXFCW-UHFFFAOYSA-N 402.589 4.699 30 40 HJEB Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1Cl 6846330 UDVTVRPPMBCMAO-SNVBAGLBSA-N 403.960 4.833 30 40 HJEB C=CCn1c(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccncc1 6908016 BQUJQFHSXAOCFN-OAHLLOKOSA-N 403.511 4.679 30 40 HJEB COc1ccc(NC(=O)c2ccccc2SCC(=O)Nc2cccc(C#N)c2)cc1 8287247 YKRGLQMATSXDDC-UHFFFAOYSA-N 417.490 4.550 30 40 HJEB COc1cccc([C@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)c1 9483477 SEDQHLXGOFSLJO-KSFYIVLOSA-N 402.450 4.655 30 40 HJEB COc1cc(/C=C/C(=O)c2nc3ccccc3s2)c([N+](=O)[O-])cc1OC(F)F 11331997 NFDPTEBUBLAPLS-VOTSOKGWSA-N 406.366 4.711 30 40 HJEB C=CCn1c(SCc2nc(CCC)no2)nc2scc(-c3ccco3)c2c1=O 12901201 JTNKOJRBQBJVQJ-UHFFFAOYSA-N 414.512 4.532 30 40 HJEB COc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccccc2)cc1 17123228 QXWRWFOLMRDSIK-JYFCICGUSA-N 411.457 4.878 30 40 HJEB biogenic C=CCn1c(S[C@H]2CCc3ccccc3N=C2O)nnc1-c1ccc(OC)cc1 20724035 VMTZLWWUYDTLJK-IBGZPJMESA-N 406.511 4.835 30 40 HJEB CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccncc1 36254038 GDHMEOXTIRZQRN-MYRUOYEDSA-N 416.521 4.785 30 40 HJEB C=C(Cl)CSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccc(C)cc1 97653186 QLJPYNFCNPYTRV-MFOYZWKCSA-N 412.898 4.953 30 40 HJEB C[C@H]1C[C@H](C)CN(c2ccc([N+](=O)[O-])cc2C(=O)n2cc(C#N)c3ccccc32)C1 226362819 KJCFMNYNKHHTDT-HOTGVXAUSA-N 402.454 4.592 30 40 HJEB COC(=O)c1ccc(-c2ccc(/C=N/Nc3ccc(C(F)(F)F)cn3)o2)c(C)c1 409095677 IBGLVRIANLWYCS-OPEKNORGSA-N 403.360 4.901 30 40 HJEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc2c(cc1Cl)OCO2 409279714 IMZYMKKUURODEO-UHFFFAOYSA-N 409.873 4.709 30 40 HJEB CCN1CCN(c2oc(-c3ccc(OCc4ccc(Cl)cc4)cc3)nc2C#N)CC1 2399788 URLFQIFCWLTZPO-UHFFFAOYSA-N 422.916 4.588 30 40 HJEB C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccccc1 4286118 FBONYXFAORNHKU-UHFFFAOYSA-N 414.328 4.869 30 40 HJEB COCc1cc(C)nc(N/N=C/c2ccccc2OCc2ccc(F)cc2)c1C#N 4549690 IZWODZOIEQGOES-LGJNPRDNSA-N 404.445 4.572 30 40 HJEB CC(=O)Oc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1 5486514 PLABHYKOYCPWTE-XMMPIXPASA-N 418.493 4.775 30 40 HJEB Cc1ccc(C(=O)NN2C(=O)/C(=C\c3ccco3)S/C2=N\c2ccccc2)cc1 5794096 ACQGIWIKRNJOCJ-XGHAMVSDSA-N 403.463 4.537 30 40 HJEB CCOC(=O)c1sc(NC(=O)COc2ccc([C@@H](C)CC)cc2)c(C#N)c1C 7079942 PJDZMTNOUWSKNG-ZDUSSCGKSA-N 400.500 4.636 30 40 HJEB C=C(C)COc1ccc2c(C)c(CC(=O)Nc3nc4ccccc4s3)c(=O)oc2c1 13607284 NAODBFBKJALPBP-UHFFFAOYSA-N 420.490 4.847 30 40 HJEB C=CCn1c(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1 23635004 MGHRTRXBDXAGQG-CYBMUJFWSA-N 423.929 4.874 30 40 HJEB CN(Cc1ccc(C#N)cc1)C(=O)c1ccccc1SCc1cn2ccccc2n1 25119670 JRYREGKIORWAJR-UHFFFAOYSA-N 412.518 4.770 30 40 HJEB Cc1ccc(C)c(-c2nn(CN(C)Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c1 95349870 KGJGTGODCUOAHC-UHFFFAOYSA-N 408.505 4.642 30 40 HJEB C=CCN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(OC)cc1 224861511 BEEIBVHLBXIKTF-UHFFFAOYSA-N 409.507 4.656 30 40 HJEB C=CCOc1c(Br)cc(/C=C\c2onc(C)c2[N+](=O)[O-])cc1OCC 408545328 XWRYHEMSMDNYII-SREVYHEPSA-N 409.236 4.788 30 40 HJEB COC(=O)c1ccc(-n2c(C)cc(/C=N/c3cccc(C(=O)O)c3C)c2C)c(C)c1 408931065 GRFOWQUFCYHQHM-DHRITJCHSA-N 404.466 4.946 30 40 HJEB COC(=O)c1ccccc1-c1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)o1 409215790 AWNCYEFEMJQPCI-FFXWWKDOSA-N 412.511 4.822 30 40 HJEB CC/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S1)c1ccccc1 634360 NZHMRMBHEHOGJC-FLVDCRJSSA-N 414.918 4.911 30 40 HJEB C[C@@H]1CCc2c(sc(NC(=O)COc3cccc(Br)c3)c2C#N)C1 1771089 KZYAHZWBQDYPPW-LLVKDONJSA-N 405.317 4.525 30 40 HJEB CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@H]5[C@]4(C)[C@H]3CC[C@@]21C 4245706 UWFYSQMTEOIJJG-OQSDRYHISA-N 416.945 4.608 30 40 HJEB in-vitro COc1ccc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCCC4)[nH]c2c1 6420363 BGHHSFCGTPZBPU-UHFFFAOYSA-N 412.540 4.504 30 40 HJEB Cc1cccc(Nc2nnc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)s2)c1 9983435 UXFAWTYRMNPXRZ-UHFFFAOYSA-N 415.931 4.846 30 40 HJEB Cc1nc(SCC(=O)Nc2[nH]c(Cc3ccccc3)c(C)c2C#N)[nH]c1CC(C)C 12372022 QSXHVBKTIOSHDV-UHFFFAOYSA-N 421.570 4.746 30 40 HJEB COc1ccc([C@H](CNC(=O)N(CCC#N)CC(C)C)c2c[nH]c3ccccc23)cc1 12613300 YRYNPUSBIGZLJD-QFIPXVFZSA-N 418.541 4.890 30 40 HJEB N#Cc1cc(F)ccc1NC(=O)c1ccc(Oc2cccc(Br)c2)nc1 79048833 ZJAVPSOBUDGFLO-UHFFFAOYSA-N 412.218 4.899 30 40 HJEB CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(O)c(OC)c1 102801423 RGHSAHLQWHXAHA-HOGKFDNTSA-N 423.509 4.711 30 40 HJEB CC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 1558509 QSRYPUFKUWSEPP-UHFFFAOYSA-N 418.277 4.944 30 40 HJEB C=CCn1c(CC)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(Cl)c1 2301856 XCIVUJSISBSFQP-UHFFFAOYSA-N 415.884 4.685 30 40 HJEB CC[C@H](C)CCCNc1nnc(SCC(=O)N(CCC#N)c2ccccc2)s1 5560216 OLDIKAXUHAIWAL-INIZCTEOSA-N 417.604 4.815 30 40 HJEB O=C1/C(=C/c2cccc(Cl)c2)Oc2cc(OS(=O)(=O)c3ccccc3)ccc21 8990313 NQBGNSGDJZOEPL-NDENLUEZSA-N 412.850 4.724 30 40 HJEB COc1cc(/C=N\Nc2nc(-c3ccccc3)cs2)cc(Br)c1O 31776222 UVLJSUBDOJRJCJ-OCKHKDLRSA-N 404.289 4.733 30 40 HJEB COc1cc(/C=C2/CCOc3cc(Br)ccc3C2=O)cc(OC)c1OC 96942144 FEHDQAKTGLFNRG-JYRVWZFOSA-N 419.271 4.524 30 40 HJEB O=C1C(Sc2ccccc2)=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc21 100919032 NRKLCJJREPWYJQ-FXBPSFAMSA-N 411.529 4.799 30 40 HJEB O=[N+]([O-])c1cccc(CO/N=C/c2cccn2-c2cccc(Br)c2)c1 408595890 XRNVQPRIXKGELB-UDWIEESQSA-N 400.232 4.699 30 40 HJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)c(Cl)c3)o1)[C@H]1C=C[C@H]2CC1 408726061 PDLQZOMKTZTQJH-WGDOVBHHSA-N 415.276 4.785 30 40 HJEB C=CCOc1ccc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)cc1OC 408800182 NNANHGXGAFZHHG-UHFFFAOYSA-N 415.922 4.985 30 40 HJEB COc1cc(/C=C2/Sc3ccccc3C2=O)ccc1OS(=O)(=O)c1ccccc1 409322235 LGGIUBBKLULKDP-KGENOOAVSA-N 424.499 4.792 30 40 HJEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc(Cl)c1C 2236170 MWZRVWKQWPTQOL-UHFFFAOYSA-N 418.975 4.809 30 40 HJEB COc1cc([C@H]2CC(=O)N(c3ccc(C)cc3)C3=C2C(=O)CCC3)cc(OC)c1OC 4944919 VJMAXHWYXBJFFG-GOSISDBHSA-N 421.493 4.548 30 40 HJEB Cc1cc(-n2c(C)cc(/C=C/C(=O)c3c(C)nn4c5ccccc5n(C)c34)c2C)no1 8343810 KNYNZQBHNWSKDP-ZHACJKMWSA-N 413.481 4.734 30 40 HJEB COc1cc(CSc2nc(C)c(C(C)=O)cc2C#N)c(OC)cc1Br 14076907 KKDHFUHSIMCQBD-UHFFFAOYSA-N 421.316 4.536 30 40 HJEB Cc1ccc(C)c(NC(=O)C[C@@H]2S/C(=N\c3ccccc3C(F)(F)F)NC2=O)c1 21132264 LYYYKSUCIYRWBY-INIZCTEOSA-N 421.444 4.570 30 40 HJEB C=CCN1c2ccc(C(=O)Nc3ccc(CC)cc3)cc2-c2ccccc2S1(=O)=O 33271908 ZWKWHIOLOWSWNP-UHFFFAOYSA-N 418.518 4.863 30 40 HJEB CCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@@H](CO)NC(=O)OC(C)(C)C 97978486 QOKWGHLEDLDZTL-HKBOAZHASA-N 417.631 4.685 30 40 HJEB in-vitro O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1 104121987 LDVCJRAILAGZKO-JBCNATCCSA-N 403.865 4.962 30 40 HJEB CCC(=O)O[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1OC(=O)CC 118928890 CEJCQFWDKRWGSH-DJRXRVBASA-N 416.558 4.772 30 40 HJEB COc1cccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1OCc1ccccc1 409030715 FAMHOIJZIGLTJE-NSKAYECMSA-N 424.316 4.988 30 40 HJEB C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(OCc2cn3ccccc3n2)cc1 9683028 ZTVCLGHCXAELGR-XMMPIXPASA-N 410.477 4.666 30 40 HJEB C=CCOc1ccc(CN(C)C(=O)Cc2ccc(OCc3c(C)noc3C)cc2)cc1 15463464 IVRZTOKNGZQZJZ-UHFFFAOYSA-N 420.509 4.636 30 40 HJEB COC(=O)c1ccccc1-n1c(C)cc(/C=N/Nc2nc3ccccc3s2)c1C 408592487 YOFUTZJSUINFMZ-YDZHTSKRSA-N 404.495 4.936 30 40 HJEB CC[C@@H](C)Oc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1OC 408913443 UPYXBOSRAIEVNU-WXYNYTDUSA-N 422.279 4.989 30 40 HJEB Cc1ccc(N=C2NC(=O)/C(=C\c3c(C)nn(-c4ccccc4)c3C)S2)c(C)c1 408996422 DPPVOUUFTGIIIY-FYJGNVAPSA-N 402.523 4.998 30 40 HJEB N#Cc1c(/N=C/c2cn(CC(=O)N3CCCC3)c3ccccc23)sc2c1CCCC2 409163247 OEHFRYBRZJZBRM-VULFUBBASA-N 416.550 4.826 30 40 HJEB N#CCOc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409300514 ZIIRLMAKBCFHNS-UHFFFAOYSA-N 420.900 4.882 30 40 HJEB C/C(=N/OC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)c1ccccc1 902280 OGAQGSGGXQHWNV-ROTLSHHCSA-N 421.400 4.815 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cccc(Cl)c1 5478473 NCEKZWZMBIMMJH-UHFFFAOYSA-N 414.918 4.524 30 40 HJEB COC(=O)C1=C(Nc2ccccc2F)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O 8751337 VCPUWABWUNTROV-GDNBJRDFSA-N 423.387 4.998 30 40 HJEB Cc1ccc(O)c([C@@H]2C3=C(CCCC3=O)Oc3c2c(C)nn3Cc2ccccc2)c1 18196897 NYFLUEXSUIJDND-QHCPKHFHSA-N 400.478 4.785 30 40 HJEB C=CCN(C(=O)c1cnc2c(cnn2C(C)C)c1)c1nc(-c2ccccc2)cs1 24867805 UJJZRFOOWKHIDF-UHFFFAOYSA-N 403.511 4.969 30 40 HJEB C=CCn1c(SCc2ccc(OC)cc2)nnc(Nc2cccc(Cl)c2)c1=O 28538423 YLRZRPFEEKRJNQ-UHFFFAOYSA-N 414.918 4.522 30 40 HJEB Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)Nc3ccc(OCC#N)cc3)c12 40130672 SOHNTOVTMHIBRJ-UHFFFAOYSA-N 403.486 4.527 30 40 HJEB CCCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(F)cc1 44973503 KEVPSVZFAQCSGM-MRXNPFEDSA-N 412.534 4.901 30 40 HJEB CCOc1cc(/C=C2/COc3ccccc3C2=O)cc(Br)c1OCC 96767413 DUMVYLBLZFNILW-ZROIWOOFSA-N 403.272 4.905 30 40 HJEB COC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)NC3=O)o2)cc1 113834329 XXZRQMFKVZDVDR-CPNJWEJPSA-N 404.447 4.625 30 40 HJEB C=CCN(c1ccccc1Br)S(=O)(=O)c1ccc2ccccc2c1 225050552 XEOFBKJWUYKPGT-UHFFFAOYSA-N 402.313 4.984 30 40 HJEB O=S(=O)(c1ccc(/N=C/c2ccccc2Cl)cc1)N1CCc2ccccc2C1 408730223 PASOCEYUYPLDHV-BUVRLJJBSA-N 410.926 4.838 30 40 HJEB ON=C(Nc1cccc(C(F)(F)F)c1)C(=NO)Nc1cccc(C(F)(F)F)c1 408822544 NQFNGPUKONDJJN-UHFFFAOYSA-N 406.286 4.824 30 40 HJEB CC/N=C1/S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N1CC 408928458 BNKUWZLOAGGFSD-WOLOTKMDSA-N 405.863 4.820 30 40 HJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1OCC 408973075 YITPOUVSZRXWPK-LGMDPLHJSA-N 416.399 4.999 30 40 HJEB N#Cc1ccc(COc2cccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2)cc1 409038893 PUAWOOHQVCXLQQ-YPXUMCKCSA-N 419.300 4.851 30 40 HJEB N#Cc1c(-c2ccc(Br)cc2)noc1NC(=O)c1ccc(Cl)cc1 1107829 MYIMYSHQNKIFOS-UHFFFAOYSA-N 402.635 4.881 30 40 HJEB COC(=O)c1c(/N=C/c2cc([N+](=O)[O-])ccc2O)sc(Cc2ccccc2)c1C 2133541 CUVXVQWVTBMIOO-WSDLNYQXSA-N 410.451 4.798 30 40 HJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccncc1 2385060 GMBKBSFMGINVDR-UHFFFAOYSA-N 420.325 4.564 30 40 HJEB C=CCN1C[C@@H](c2nc3ccccc3n2CCCCOc2ccc(C)cc2)CC1=O 4910676 XQVZIMYOOUMXHF-FQEVSTJZSA-N 403.526 4.706 30 40 HJEB O=S(=O)(Nc1ccccn1)c1ccc(/N=C/c2cccc(C(F)(F)F)c2)cc1 5882736 QBWHXGGQPCSIJE-ZMOGYAJESA-N 405.401 4.652 30 40 HJEB CCOC(=O)c1c(/N=C(\S)Nc2ccc(Cl)cc2)sc2c1CCN(C)C2 5953120 CZAZAFJTIGQKHD-UHFFFAOYSA-N 409.964 4.596 30 40 HJEB aggregator COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(-c3cccc(Cl)c3)nn21 6732512 MOHGWDLFJYBVFC-HXUWFJFHSA-N 406.873 4.629 30 40 HJEB CC(C)CNC(=O)[C@H](C)Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N 7040311 GACFQPQKFIKNEL-NSHDSACASA-N 413.490 4.953 30 40 HJEB Cc1cccc(Nc2nnc(SCC(=O)Nc3sccc3C#N)s2)c1C 7742247 MHABHRAQAZAEKW-UHFFFAOYSA-N 401.542 4.563 30 40 HJEB Cc1ccc(/N=C2\NC(=O)[C@@H](CC(=O)Nc3cccc4ccccc34)S2)cc1F 8295314 OFFXJAXPEOZMMW-LJQANCHMSA-N 407.470 4.535 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1C(F)(F)F 19314522 ADRLFQYAAGFRPK-SFHVURJKSA-N 407.432 4.873 30 40 HJEB C=CCN(CC=C)C[C@H](C(C)=O)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 31841558 IOCCDVLNDBHVFM-GGAORHGYSA-N 417.505 4.510 30 40 HJEB Cc1ccc([C@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCCCCC2)cc1 35673072 RAUNBZHCDOUSNI-QFIPXVFZSA-N 401.514 4.946 30 40 HJEB CN(c1ccc(Oc2ccc(C#N)cn2)cc1)S(=O)(=O)c1ccc2ccccc2c1 40050772 HDMJOFKMOQGREU-UHFFFAOYSA-N 415.474 4.724 30 40 HJEB CC1(C)C=C(CN2CCCCC2)c2cccc3c2N1C(=O)/C3=N/c1ccc(F)cc1 575473171 KROJIZYNQFQWKJ-HPNDGRJYSA-N 403.501 4.955 30 40 HJEB CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3O[C@@H]1C)C2=O 5900360 ZYKATCBQYQJHTA-VUZLNAKASA-N 405.450 4.851 30 40 HJEB biogenic COc1cc(/C=C2\Oc3cc(OCc4ccccc4)ccc3C2=O)cc(OC)c1OC 12863056 JTRIWTAMUBNYNR-NHDPSOOVSA-N 418.445 4.908 30 40 HJEB biogenic C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCCC)cc1 13634764 NIIISQUUBMTYQJ-JOCHJYFZSA-N 403.482 4.843 30 40 HJEB C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccccc4C)sc3C)cc21 19820227 YSMPOXTURUMBKD-UHFFFAOYSA-N 419.506 4.591 30 40 HJEB N/C(=N/OCc1csc(Br)c1)c1ccc(Oc2ccccc2)nc1 58379182 UJBJRHHGWDIADH-UHFFFAOYSA-N 404.289 4.535 30 40 HJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1cccc(F)c1 409094423 DBNSXWNMXSIJJW-ZMOGYAJESA-N 410.405 4.553 30 40 HJEB Cc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc2n1CC#N 1531385254 UGVNGGLRGMCCDQ-OGLMXYFKSA-N 417.472 4.732 30 40 HJEB COc1cc(/C=C(/C(=O)c2cccs2)c2nc3ccccc3[nH]2)cc(OC)c1O 5696025 MRJPNJSUWJVJEX-UVTDQMKNSA-N 406.463 4.771 30 40 HJEB O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccccc1C(F)(F)F)n1ncnc1N2 18197609 AMRSJLCOLTVGRR-ZMZPIMSZSA-N 416.428 4.774 30 40 HJEB Cc1ccc(/N=C2\S/C(=C/c3cccc(OCC(=O)O)c3)C(=O)N2CC(C)C)cc1 408911999 LNJOLJYSARUOKH-PEOCZFDFSA-N 424.522 4.718 30 40 HJEB CCN1C(=O)/C(=C\c2cc(Cl)cc(OC)c2O)S/C1=N/c1ccc(F)cc1 409231758 KKBJNMJNJRQTKF-FJQPQQQZSA-N 406.866 4.817 30 40 HJEB N#C[C@H](NC(=O)[C@H]1C[C@@H]1c1cccc(Br)c1)c1cccc(C(F)(F)F)c1 505961144 UQNLMZIYXUVNLA-IKGGRYGDSA-N 423.232 4.952 30 40 HJEB Cc1ccc(C)c2nc(SCC(=O)NCCc3c[nH]c4ccccc34)c(C#N)cc12 1354313 QYJCFDWWKGDKKU-UHFFFAOYSA-N 414.534 4.656 30 40 HJEB N#Cc1cccc([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 2392125 VTDRHDRSYRSZJX-HSZRJFAPSA-N 412.445 4.613 30 40 HJEB COc1cc(Br)c(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC 5129849 UZFTUYJKGNTMDM-VOTSOKGWSA-N 406.232 4.579 30 40 HJEB N#Cc1cccnc1SCC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 7052237 UVOWDYNBQCBTFV-HNNXBMFYSA-N 410.549 4.546 30 40 HJEB CCOc1cc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc(Br)c1O 9634517 ADOJLNWQTLVRFR-KEBDBYFISA-N 418.316 4.962 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNC4CCN(Cc5ccccc5)CC4)[C@H]3C[C@H]12 12884614 GDJDLJZOZZIHSK-VYXBAIFMSA-N 422.613 4.555 30 40 HJEB biogenic O/C(CN1CCC[C@H](C(F)(F)F)C1)=N\c1nc(-c2ccc(F)c(F)c2)cs1 14924119 OZZUTBAESIUHBG-NSHDSACASA-N 405.392 4.951 30 40 HJEB C=CCOc1ccc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCCCCC2)cc1 27662266 FRADRDDEAUMUMM-XMMPIXPASA-N 408.542 4.607 30 40 HJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3C)N(C)C2=O)c(C)c1 101651116 JJUNNHMRDPLTOJ-QAYQYMSWSA-N 415.946 4.855 30 40 HJEB CCOc1cccc(/N=C\c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)c1 408818741 ORNVPNYTGMLJSE-CFRMEGHHSA-N 406.438 4.640 30 40 HJEB COC(=O)c1ccc(/N=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)cc1 408967508 SWZIWRUSIVLTCQ-AFUMVMLFSA-N 419.433 4.510 30 40 HJEB Cc1cc(I)ccc1/N=C\c1cccn1-c1ccc(O)cc1 409022488 QFUORNRRLVAJII-NDENLUEZSA-N 402.235 4.847 30 40 HJEB N#Cc1ccc(Nc2nc([C@H]3CCCCN3Cc3cc4ccccc4[nH]3)cs2)cn1 585293117 CSQGEKITGKLDHZ-JOCHJYFZSA-N 414.538 5.362 30 40 HJEB CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OC 780228 ZTARIXISUUEQFF-UHFFFAOYSA-N 415.917 4.791 30 40 HJEB N#Cc1ccccc1OCC(=O)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 8156395 CVVHSCJCWAFZLM-LJQANCHMSA-N 411.417 4.654 30 40 HJEB Cc1cccc(Nc2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)s2)c1 9507700 QTYCUQBGJIJKKS-UHFFFAOYSA-N 415.931 4.846 30 40 HJEB COc1ccc(C(=O)Nc2cccc(/C=C/C(=O)c3cccc([N+](=O)[O-])c3)c2)cc1 16406620 FGKMDPRLIWKBFQ-MDWZMJQESA-N 402.406 4.752 30 40 HJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)c(OC)c1 18197518 GXJMBIDIUAHILE-JOCHJYFZSA-N 407.466 4.633 30 40 HJEB COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3cccnc3)C2=O)cc1 32109642 AOYMUBZXKJKKSR-SXZIKPQKSA-N 401.491 4.894 30 40 HJEB CCSC1(SCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(Cl)cc3Cl)[C@]12C#N 100196536 OVSGKQRQAHUQGO-BMFZPTHFSA-N 411.383 4.641 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2)cc1 102522392 ANFWBFFPFJXGTM-WOOAAIBNSA-N 404.491 4.695 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3ccccc3F)S2)cc1 408951846 KHEVZKZAEVBXDK-XSFVSMFZSA-N 407.470 4.907 30 40 HJEB C=CCOc1c(Cl)cc(/C=N/n2c(S)nnc2-c2ccccc2)cc1OCC 409060753 XOBRYNDQGMNIBU-LPYMAVHISA-N 414.918 4.733 30 40 HJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)c(F)c2)C1=O 409175286 ZQSUOQIIVKXTFE-FYJGNVAPSA-N 421.497 4.924 30 40 HJEB O=C(/C=C/c1cc(Br)ccc1O)/C=C/c1cc(Br)ccc1O 1679982 GHQJYKKGXCSWOF-IJIVKGSJSA-N 424.088 4.919 30 40 HJEB O=S(=O)(Nc1ccccn1)c1ccc(/N=C/c2ccccc2C(F)(F)F)cc1 4147903 VAGXTZPLBXYQQW-ZMOGYAJESA-N 405.401 4.652 30 40 HJEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)C34CC5CC(CC(C5)C3)C4)c2C#N)C1 4898286 FTFIXZKLZRIUTL-URNNUDQISA-N 413.612 4.774 30 40 HJEB COC(=O)c1ccc(/C=C2\S/C(=N\c3ccc(Cl)c(Cl)c3)NC2=O)cc1 5376899 QXNIXWGKCFTWRH-NVNXTCNLSA-N 407.278 4.672 30 40 HJEB C=CCn1c(S[C@H](C)C(=O)c2c[nH]c3ccccc23)nnc1-c1ccccc1OC 6076707 BJJPQPWWYWATRQ-OAHLLOKOSA-N 418.522 4.985 30 40 HJEB Cc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)c1 16779330 AGBXMOPXOILCHX-KRWDZBQOSA-N 409.555 4.779 30 40 HJEB O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1Cl)n1nc(-c3ccco3)nc1N2 28629131 VVRFXTHCMPPKAT-QGZVFWFLSA-N 401.253 4.867 30 40 HJEB COc1cc2cc(C#N)c(SCC(=O)Nc3cccc(Cl)c3)nc2cc1OC 35311847 ZGJIGBOYUMRBAG-UHFFFAOYSA-N 413.886 4.508 30 40 HJEB C=CCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CCC2 97656531 JHMPTEDAUKCDCY-MNDPQUGUSA-N 412.489 4.571 30 40 HJEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc([N+](=O)[O-])cc1 855436 SKZZWPRPTBLBGN-LJQANCHMSA-N 400.434 4.532 30 40 HJEB Cc1ccc(/N=C(\O)c2ccc(F)c(S(=O)(=O)N[C@@H]3CCCC[C@H]3C)c2)cc1F 3022992 IMGZGBKHTIEVPU-AUUYWEPGSA-N 422.497 4.767 30 40 HJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3cc4c(cc32)OCO4)c(OC)c1 3053411 FHVYASKIUMSUDV-JOCHJYFZSA-N 408.450 4.600 30 40 HJEB CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1 4318692 HJHSMMMHECTWET-WUXMJOGZSA-N 412.338 4.920 30 40 HJEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@@]5([C@H](C)OC(C)=O)[C@@]4(C)CC[C@H]32)C1 5354892 BYOXXAISBYDIEU-DSAORGIASA-N 416.558 4.580 30 40 HJEB biogenic,in-vitro C[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)c2C#N)C1 6764117 XYRUCZKSTDZZIK-TZOMUSMUSA-N 401.875 4.958 30 40 HJEB O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccccc2)S/C1=N\c1ccccc1 17220308 RYNTVPPOIBSTDL-RAFWRMIMSA-N 413.502 4.565 30 40 HJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@@H]32)cc1OC 19832534 UCJIQKLZPHMZRU-FYYLOGMGSA-N 415.489 4.746 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)cc1 102802017 IRCJQGYIPRZHFF-YDJIHCHBSA-N 404.853 4.670 30 40 HJEB C=CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3)Cc3ccccc3C2)cn1 225934287 ULWNOGXFANWTCT-UHFFFAOYSA-N 404.897 4.975 30 40 HJEB COc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3ccc(C)cc3C)S2)cc1 408964046 FJDXTJZBIBJODA-KGENOOAVSA-N 403.507 4.994 30 40 HJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(Cl)c1 409294816 PIKWBVKKQYWVMS-UHFFFAOYSA-N 404.695 4.818 30 40 HJEB O=C(/C=C\c1cc(Br)ccc1O)/C=C\c1cc(Br)ccc1O 4974447 GHQJYKKGXCSWOF-IOBHVTPZSA-N 424.088 4.919 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc(Cl)c2)no1 5800515 QZBDUGKBVRGLLY-SFHVURJKSA-N 412.804 4.558 30 40 HJEB CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)ccc2C#N)cc1 6870143 CWABEMSTRDZTBK-UHFFFAOYSA-N 417.490 4.528 30 40 HJEB Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2cccn2C)n(C2CCCCC2)c1C 8156883 SVBZSJCFRGEXAM-JOCHJYFZSA-N 407.562 4.596 30 40 HJEB CCOc1ccc(/C=N/OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1OC 12619298 MKMRBGJYSIOFRP-KOEQRZSOSA-N 416.562 4.938 30 40 HJEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C)nn2[C@@H]3c2cc(F)cc(F)c2)cc1 18222429 HRUNBBBVXULVRB-OYHNWAKOSA-N 406.436 4.589 30 40 HJEB N#Cc1cccnc1N1CCC([C@@H]2CCCCCN2C(=O)Nc2ccccc2)CC1 69877973 CACHCKOCJLIBTD-QFIPXVFZSA-N 403.530 4.646 30 40 HJEB Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])c1 102859918 DCWXHIHBANKWAG-MRJHHRETSA-N 414.417 4.530 30 40 HJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Cl)cc(Cl)c2O)C1=O 409173215 NPSFBPUBYGVGOM-GIDUJCDVSA-N 405.262 4.807 30 40 HJEB Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc(C#N)cc4)c3n2)cc1 848660 SBNNLYZDEKACNO-UHFFFAOYSA-N 421.382 4.848 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)(C)C)nnc1-c1ccncc1 2368596 KVXJMBTXMQZQED-UHFFFAOYSA-N 407.543 4.554 30 40 HJEB Cc1cc(C)nc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(C)o2)n1 4979957 WGHRZEHURSZLOA-NRFANRHFSA-N 417.513 4.690 30 40 HJEB Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2c(C)ccc(C)c2cc1C#N 5007346 LIYAFLXWLYYLII-UHFFFAOYSA-N 406.467 4.671 30 40 HJEB N#Cc1ccccc1NC(=O)CNc1ccccc1C(=O)Nc1ccc(Cl)cc1 5687965 XUMAXNISFXBELK-UHFFFAOYSA-N 404.857 4.515 30 40 HJEB C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc21 8958741 AIBISINAKYHLDT-UHFFFAOYSA-N 418.415 4.895 30 40 HJEB CCCOC(=O)c1ccc(NC(=O)/C=C/c2cn(CCC#N)c3ccccc23)cc1 15323815 XSADCMUMAMDBEX-JLHYYAGUSA-N 401.466 4.774 30 40 HJEB C=CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccccc2Cl)c2cccc(C)c21 32104411 ICMVKTAETHBZFN-HSZRJFAPSA-N 418.884 4.645 30 40 HJEB Cc1cc(Cc2cnc(NC(=O)c3ccc(C#N)cc3)s2)ccc1Br 59284354 UHWZHNDYHXJSDQ-UHFFFAOYSA-N 412.312 4.929 30 40 HJEB CCOc1cc(Cl)c(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC 408964249 QDFLHXXLCMCFTP-VCHYOVAHSA-N 418.902 4.648 30 40 HJEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)c1 409344347 ISCOXEBEUXSTQI-DEDYPNTBSA-N 422.506 4.543 30 40 HJEB C=CCn1c(SCc2nc3ccccc3s2)nnc1[C@H]1COc2ccccc2O1 9725570 YHLYVNIXUZFRKQ-QGZVFWFLSA-N 422.535 4.879 30 40 HJEB CCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(F)c(Cl)c1 12601043 VYIJQXXNNWKQQO-OVJLLXBISA-N 419.909 4.849 30 40 HJEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2S(C)(=O)=O)cc1 21722784 NFLYEDYQGYWCQT-QFIPXVFZSA-N 410.539 4.571 30 40 HJEB O=C1/C(=N\O)c2cc(Cl)cc(Cl)c2N1CCOc1cccc2ccccc12 46084930 BOLQUVJFCGMAHY-NKFKGCMQSA-N 401.249 4.751 30 40 HJEB Cc1ccc(NC(=O)NC(O/N=C(\Cl)C(C)C)(C(F)(F)F)C(F)(F)F)nc1 100710211 UJQXCGYEMBIUMG-MRUKODCESA-N 420.741 4.557 30 40 HJEB Cc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccccc3)sc2c1 102519331 VUYZPHDUFOSYIG-WOOAAIBNSA-N 416.458 4.824 30 40 HJEB O=C1/C(=N\Nc2cc(Cl)cc(Cl)c2)c2cc(F)cc(F)c2N1C1CSC1 223748412 WWVOWKQGYWBEIK-HAHDFKILSA-N 414.264 4.550 30 40 HJEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cccn1-c1ccc(C(=O)O)cc1 408941628 WMSNBJPYANNPAZ-PDGQHHTCSA-N 423.881 4.721 30 40 HJEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OCC#N 408992179 SGHWJFSQZYPHPK-PDGQHHTCSA-N 413.886 4.533 30 40 HJEB CCCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S/C1=N/c1ccc(Cl)cc1 409084336 XPYYFIKLSPXUHO-BBNBJWFKSA-N 417.874 4.968 30 40 HJEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2cccc(C)c2)NC1=O 409095604 IJMNAKYXIVOHRU-BKUYFWCQSA-N 423.538 4.504 30 40 HJEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)o1 409099282 KTBHVVGBPMYGGE-AUEPDCJTSA-N 406.320 4.723 30 40 HJEB COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(N)=O)n2)cc1 892372 CTKLRTZTJHXNNK-UHFFFAOYSA-N 409.898 4.527 30 40 HJEB C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccccc2)CC1 20392095 UMCVSKRDBBDETQ-UHFFFAOYSA-N 421.548 4.718 30 40 HJEB C=CCOc1ccc2nc(/C=C/c3ccccc3)n(-c3cccc(C(=O)O)c3)c(=O)c2c1 20722195 YGESMVJYLLTAOK-SDNWHVSQSA-N 424.456 4.819 30 40 HJEB C[C@@H]1CCCCN1Cc1c(O)ccc2c1O/C(=C\c1cn(C)c3ccccc13)C2=O 28182451 OFZIQMLPDKGXPI-GEWRUKCFSA-N 402.494 4.875 30 40 HJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)cc3Cl)o1)[C@H]1C=C[C@H]2CC1 408729085 XJDMIVBTQAHFNH-WGDOVBHHSA-N 415.276 4.785 30 40 HJEB CCOc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1 408729929 LAJVLBKPRRIJGK-KOEQRZSOSA-N 420.534 4.583 30 40 HJEB Cc1cc(Br)ccc1/N=C\c1cc(Br)cc([N+](=O)[O-])c1O 409086394 DONOREOVYQYWNX-IDUWFGFVSA-N 414.053 4.884 30 40 HJEB COc1ccc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)c1 869117 PUESNZZHZMBZHP-OAQYLSRUSA-N 415.489 4.641 30 40 HJEB C#CCN1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3F)c3ccccc23)C1=O 979873 WXPYNZYKECBWOC-FYJGNVAPSA-N 404.466 4.807 30 40 HJEB Cc1cc(N(CCC#N)CCC#N)ccc1/C=C1/N=C(/C=C/c2ccccc2)OC1=O 1630731 XQHPEBMPKYNMKS-FKECCLLJSA-N 410.477 4.638 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1cccc(OC)c1 2446981 SZHHZTQQORWYIB-UHFFFAOYSA-N 422.554 4.994 30 40 HJEB CCOc1ccc(NC(=O)CSc2nc3ccc(OCC)cc3cc2C#N)cc1 4075136 DAFUZINBOIHWEM-UHFFFAOYSA-N 407.495 4.635 30 40 HJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2CC)c1 8131642 GBSSWOWGBAQDLP-UHFFFAOYSA-N 420.534 4.883 30 40 HJEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(C)cc4)CC3)c2c1 44167641 NLSKIQGLJSHYRU-UHFFFAOYSA-N 414.509 4.669 30 40 HJEB Cc1cc(Oc2ncccc2C#N)ccc1NS(=O)(=O)C[C@H](C)c1ccccc1 84093510 WGHJQBKMBWRSSM-KRWDZBQOSA-N 407.495 4.599 30 40 HJEB N#CCCN(CCC#N)Cc1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1 95997173 XNOYHKDBRSBJSM-UHFFFAOYSA-N 403.917 4.881 30 40 HJEB C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)n3cc(C#N)c4ccccc43)cc2[N+](=O)[O-])C1 226362685 SBEXNXOPRFAYAR-HZPDHXFCSA-N 402.454 4.592 30 40 HJEB Cc1ccc(-c2nn(CC(=O)Nc3sc4c(c3C#N)CCCC4)c(=S)o2)cc1 409170780 WLIXNWZOFNIAMA-UHFFFAOYSA-N 410.524 4.632 30 40 HJEB CC(C)Cc1ccc(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)s1 585294307 PHSHNMCXSDSMDB-QFIPXVFZSA-N 418.570 5.084 30 40 HJEB COc1cc(C(=O)Nc2sc3c(c2C#N)CCCCCC3)cc(OC)c1OC 2084444 WKZVAUSAZJPKNS-UHFFFAOYSA-N 400.500 4.557 30 40 HJEB COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)Oc1ccc(-c2ccc(C#N)cc2)cc1 6409197 UNQDIYRMLCTAOD-OAHLLOKOSA-N 417.421 4.548 30 40 HJEB C=CCN(C(=O)c1nc(C)n(-c2ccc(F)cc2)n1)c1nc(-c2ccccc2)cs1 15193044 MHHQFLCUTXDBSV-UHFFFAOYSA-N 419.485 4.671 30 40 HJEB C=CCSc1nnc(NC(=O)CSCc2ccc(Cl)c(Cl)c2)s1 16007889 XTLKQMIRTFOOKX-UHFFFAOYSA-N 406.385 4.995 30 40 HJEB COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc34)CC2)cc1Cl 38654374 GEVGJQKUDCLYFF-UHFFFAOYSA-N 420.900 4.624 30 40 HJEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)cc1 102401950 DYORMUALZZJDHI-JBCNATCCSA-N 418.518 4.888 30 40 HJEB C=CCN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C 225078012 TWEFNGSZOMDGMW-UHFFFAOYSA-N 401.271 4.591 30 40 HJEB CCc1ccccc1/N=C1\S/C(=C/c2cc(Br)ccc2O)C(=O)N1C 408915585 YUFJYFUYSLBNLR-SMSCYPBYSA-N 417.328 4.951 30 40 HJEB CCN1C(=O)/C(=C\C=C\c2ccc(N(C)C)cc2)S/C1=N/c1ccc(OC)cc1 409243585 SYNZWKQHEZAPIS-AQRMKMAESA-N 407.539 4.941 30 40 HJEB Cc1nn(-c2ccccc2)c(C)c1/N=C/c1c(C)c(C#N)c2nc3ccccc3n2c1O 16249462 RPFRBOUTKVIFQT-MZJWZYIUSA-N 420.476 4.926 30 40 HJEB C=CCN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 224902333 OUXKTGYFCXVKQQ-UHFFFAOYSA-N 406.507 4.693 30 40 HJEB O=C(COc1ccc(/C=N\O)cc1Br)Nc1ccc(Cl)c(Cl)c1 408554728 UJAJOIXUYFVTCJ-GXHLCREISA-N 418.074 4.582 30 40 HJEB CC1=NOC(=O)/C1=C/c1ccc(OCc2ccccc2Cl)c(Br)c1 408937146 IIJDIBVYVHTNBU-RIYZIHGNSA-N 406.663 4.998 30 40 HJEB COc1cccc(C/N=C2/NCCCCCOc3ccccc3Oc3ncccc32)c1 643571416 LMIVYENVXXOJAE-UHFFFAOYSA-N 417.509 4.982 30 40 HJEB C=C(C)CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1C)COC(C)(C)C3 1241261 YVPDAZRSRBBJIX-UHFFFAOYSA-N 407.539 4.609 30 40 HJEB CN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(Cl)cc1 2224797 APIBJKHPAFFUES-VGLIXDPASA-N 408.310 4.584 30 40 HJEB C=CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1C1CCCCC1 2664249 CUEFDKFDARSIEI-UHFFFAOYSA-N 416.503 4.579 30 40 HJEB CCn1cc(/C=C2/Oc3cc(OC(=O)C4CC4)ccc3C2=O)c2cc(OC)ccc21 8993031 HEEIAVKGHKCYRF-LSHDLFTRSA-N 403.434 4.601 30 40 HJEB N#CCC[C@H](C#N)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 13108704 UBKDDUGNTIYPLX-OAHLLOKOSA-N 420.563 4.862 30 40 HJEB CSc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]nc(O)c32)cc1 18196477 HWMQACQFKXRPQK-SJCJKPOMSA-N 409.536 4.857 30 40 HJEB COc1ccc(OC)c(/N=C(\C)c2c(C)nn(-c3nc4ccccc4s3)c2O)c1 18250820 HLKARAYSVDEJLY-WSDLNYQXSA-N 408.483 4.654 30 40 HJEB COc1ccc(/N=C2/S/C(=C\c3cc(OC)c(OC)cc3Cl)C(=O)N2C)cc1 97466949 ADUQDWOLHVZNDF-RGCUZMLDSA-N 418.902 4.600 30 40 HJEB C=CCSc1nnc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)s1 222911329 RANLBFMZFXESKG-UHFFFAOYSA-N 422.579 4.627 30 40 HJEB Cc1cccc(C(=O)N2CCCc3cc(C(=O)Nc4ccc(CC#N)cc4)ccc32)c1 226092003 FPRWUCPKNZPBDD-UHFFFAOYSA-N 409.489 4.906 30 40 HJEB CC(=O)O[C@H]1C[C@@H]2[C@@H](CC[C@H]3C[C@H](OC(C)=O)CC[C@@]32C)[C@H]2CC=C(C(C)=O)[C@@]12C 257350024 UCOLWRRHMWHIQI-NJSTZEILSA-N 416.558 4.628 30 40 HJEB CCN1C(=O)/C(=C\c2ccc(OC)c([N+](=O)[O-])c2)S/C1=N\c1cc(C)ccc1C 408909389 UCVFBVISYIUXKB-FOLIBTTPSA-N 411.483 4.844 30 40 HJEB O=[N+]([O-])c1ccc(Oc2ccc(/C=N/Nc3ccc(C(F)(F)F)cn3)cc2)nc1 409068444 GLDKUJBCLRUOPV-PGGKNCGUSA-N 403.320 4.642 30 40 HJEB Cc1nn(C(C)(C)C)c2c1[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 4980064 QLPJQQZUJDZTOY-FQEVSTJZSA-N 407.514 4.876 30 40 HJEB COc1cc(NC(=O)c2ccccc2-c2ccccc2C#N)ccc1N1CCCC1=O 14802760 QOSQVLGQKMMNLT-UHFFFAOYSA-N 411.461 4.613 30 40 HJEB CSc1nc(-c2ccc(C)cc2)c(C#N)c(N2CCN(c3cccc(C)c3)CC2)n1 19820747 VGUPBUUSHITWJO-UHFFFAOYSA-N 415.566 4.681 30 40 HJEB Cc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1 19960033 WFGHROMAMDOTLS-UGSOOPFHSA-N 414.387 4.614 30 40 HJEB O=C(/C=C/c1cccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1)c1ccccc1 20508965 VIYYIAKMLDYGJS-MDZDMXLPSA-N 417.377 4.651 30 40 HJEB C=CCOC(=O)/C=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 226334825 GDDCLZYGLPTUDB-UXBLZVDNSA-N 418.243 4.679 30 40 HJEB CCN1C(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)SC1=S 409378030 MRSUCEPWZIJXJR-JAIQZWGSSA-N 403.532 4.782 30 40 HJEB CCCCCCCC(=O)Oc1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 2079023 GPRALVZGZOPTGZ-UHFFFAOYSA-N 410.426 4.661 30 40 HJEB CC(C)CN(CC(C)C)c1nc2ccccc2nc1[C@@H](C#N)C(=O)NC1CCCCC1 2318748 RXDLWFHTNVSGHX-HXUWFJFHSA-N 421.589 4.804 30 40 HJEB C=CCN1C[C@@H](c2nc3ccccc3n2CCCOc2cccc(C)c2C)CC1=O 4910348 ZSYDQYQYSSVOJK-FQEVSTJZSA-N 403.526 4.624 30 40 HJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 6471436 DPNSUUZMCKPTGV-UHFFFAOYSA-N 412.946 4.748 30 40 HJEB N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1 13001229 RWMMGHPQNUANPM-HXUWFJFHSA-N 423.875 4.762 30 40 HJEB CC1(C)Cc2c(C#N)c(SCc3ccccc3)nc(N3CCOCC3)c2CS1 13763657 KKSTZMQUJPCHHY-UHFFFAOYSA-N 411.596 4.650 30 40 HJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(F)cc1 16789271 CIBJRULAZQBYIY-UHFFFAOYSA-N 417.893 4.811 30 40 HJEB COc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 19315253 KDWBUZMLSDTJBS-JOCHJYFZSA-N 409.526 4.785 30 40 HJEB N#Cc1cccc(CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)c1 71327569 HNTXVIHUDZGOQD-UHFFFAOYSA-N 407.495 4.809 30 40 HJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccs2)cc1 102369250 HDPNDEHDVIGDSV-NHFXJNLRSA-N 420.490 4.557 30 40 HJEB O=C(O)c1ccc(/N=C2\S[C@H](Cc3ccccc3)C(=O)N2[C@@H]2C[C@H]3CC[C@H]2C3)cc1 107598939 IQRZUYROAKIOPI-RGULKNGHSA-N 420.534 4.748 30 40 HJEB COc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1 408752264 CRBNGBYIKBUFER-YBEGLDIGSA-N 417.328 4.966 30 40 HJEB C#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CCCCC)C1=O 409201299 LGSRAWQRKJHWKO-VBKFSLOCSA-N 408.317 4.688 30 40 HJEB CC[C@@H]1S/C(=N/N=C/c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O 4940639 AETFSMINIPKYHT-JOHJSAGNSA-N 401.919 4.593 30 40 HJEB CN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N/c1cccc2ncccc12 5003890 WXAYKWPKHBEHKP-WDIQAHRZSA-N 404.520 4.839 30 40 HJEB CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 6782319 CVPUNFTWQMQUAK-FXAWDEMLSA-N 411.523 4.629 30 40 HJEB COCCN1C(=O)/C(=C/c2cccn2-c2ccccc2)S/C1=N/c1ccccc1 100328694 RDRNCTOLHBANNW-AVBTWHCCSA-N 403.507 4.728 30 40 HJEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nccs2)cc1 102401895 JLNHDFMJVGLSTJ-LFVOPCPISA-N 404.491 4.893 30 40 HJEB C=CC/N=c1/scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(F)cc1 103371445 IIZFJFFAWYULFW-CXEWRVRCSA-N 403.429 4.926 30 40 HJEB C=C/C(OC)=C(\C=C/CCN1C(=O)/C(=N\Nc2ccccc2)c2ccccc21)OCC 105017421 DMLUABFQXFUPHR-IDCDZWLHSA-N 417.509 4.876 30 40 HJEB Cc1cccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)c1C 409008660 ZLQTXPKVVPMYRY-WSDLNYQXSA-N 407.430 4.973 30 40 HJEB Cc1nn(-c2ccccc2)c(C)c1/N=C/c1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O 1505840511 IXLPDTXUVUPVIJ-MZJWZYIUSA-N 420.476 4.514 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1)C2=O)c1ccccc1F 2129997 CUNHFFBOLCQMLV-FMCGGJTJSA-N 414.388 4.980 30 40 HJEB biogenic Cc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 6309401 WTHFBIMHZDSRLR-PSVMIJIFSA-N 410.473 4.568 30 40 HJEB Cc1nc2ccccc2n1CCNC(=O)c1ccccc1Sc1ccccc1C#N 26192369 DSPYUHVGWMYWSA-UHFFFAOYSA-N 412.518 4.798 30 40 HJEB COc1ccc(/C=N\OCC(=O)NCCC2=CCCCC2)cc1OCc1ccccc1 96513897 MPPWMNPTUYXSAK-PKAZHMFMSA-N 422.525 4.631 30 40 HJEB CNc1ccc([C@@H]2C[C@]3(C)[C@H](CC[C@@]3(O)C(C)=O)[C@H]3CCC4=CC(=O)CCC4=C23)cc1 256514853 YRFSIKXKDZSLPG-DXVMXNCWSA-N 419.565 4.948 30 40 HJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c(C)n1-c1cccc2ccccc12 408588184 IFFTXISSXFMSNE-AZYSNENPSA-N 423.516 4.778 30 40 HJEB Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2ccc(N(C)C)cc2)N(C)C1=O 408959698 DKQURNIJMBUSSD-HNYZTYFESA-N 420.582 4.895 30 40 HJEB CCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2C)SC1=Nc1ccccc1 409070249 YKMFEQMVIKSNMT-OUUDUQSLSA-N 421.566 4.846 30 40 HJEB C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCc1ccccc1Cl 409350443 YFKBWSMPKZGNQW-UHFFFAOYSA-N 412.946 4.648 30 40 HJEB Cc1snc(SCc2n[nH]c(COc3ccc(Cl)cc3Cl)n2)c1C#N 3128079 MMEYLXOAOHFWQW-UHFFFAOYSA-N 412.327 4.619 30 40 HJEB COc1ccccc1N(C(=O)COc1ccccc1C#N)c1nc2ccccc2s1 3452124 XUHZUCFAQOMQAV-UHFFFAOYSA-N 415.474 4.920 30 40 HJEB COc1cc(/C=N/O[C@H](C)C(=O)Nc2ccccc2)ccc1OCc1ccccc1 5405550 ZQGWJHMMJDYQGO-OAKZWBAKSA-N 404.466 4.652 30 40 HJEB C=CCn1c(COc2ccc(F)cc2)nnc1S[C@@H](C)C(=O)c1ccc(C)cc1 6066410 XSNVVKQPNSFIHA-INIZCTEOSA-N 411.502 4.854 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(Oc2ccccc2)c1 6485687 LLDWKZWMCLCQQO-UHFFFAOYSA-N 406.825 4.799 30 40 HJEB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)c1ccc2c(c1)OCO2 7238840 FABWVYLAECAMIY-CSKARUKUSA-N 409.445 4.618 30 40 HJEB C/C(=N\N=C1/NC(=O)[C@@H](Cc2cc(Cl)ccc2Cl)S1)c1ccc(C)cc1 12843820 XPQNUGHQFVADDG-UXHMZNKVSA-N 406.338 4.856 30 40 HJEB C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1-c1cc2ccccc2o1 15019330 JYHLPZISHSGVEE-DOTOQJQBSA-N 410.543 4.664 30 40 HJEB Clc1ncccc1-n1cccc1/C=N\N=C/c1cccn1-c1cccnc1Cl 17174994 FNWUDDFMQFIAPY-WFBNZKAHSA-N 409.280 4.818 30 40 HJEB CCOc1cccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1O 19808182 AZSJZKVOKRNQEA-OVVQPSECSA-N 413.521 4.512 30 40 HJEB COc1cc(/C=N\c2cccc([N+](=O)[O-])c2)ccc1OCc1cccc(C(=O)O)c1 59248103 IHHVDEPKXLSLTI-QRVIBDJDSA-N 406.394 4.631 30 40 HJEB C=CC(=O)OCCN(C)c1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1 67321457 UBCFGOGWYLOYDE-AWNIVKPZSA-N 414.299 4.511 30 40 HJEB Cn1c(N)c(-c2nc3ccccc3[nH]2)s/c1=N/C(=N/c1ccccc1)c1ccccc1 102478814 MHPOMSDNAKGEOR-IZDDZVCKSA-N 424.533 4.891 30 40 HJEB C=C(C)CN(CC)C(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1 199404793 RIPCBDUMYLTEKK-UHFFFAOYSA-N 406.570 4.902 30 40 HJEB O=[N+]([O-])c1ccc(/N=C\c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 409068123 HIKLYCYHTUQFBP-BKUYFWCQSA-N 416.842 4.767 30 40 HJEB O=C(CCc1ccccc1)C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccc(F)c1 626139 RMQHAGFUBCYBAC-XMMPIXPASA-N 415.464 4.923 30 40 HJEB N#Cc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1 901344 RWXLJBMOOSFAHD-UHFFFAOYSA-N 420.441 4.826 30 40 HJEB C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc(OC)cc1 2065983 UQUJDYWUFXBRDQ-QHQVFXOCSA-N 409.536 4.855 30 40 HJEB C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccc(Cl)cc1 5130300 RDLPCUHLCOEMRW-UHFFFAOYSA-N 416.909 4.963 30 40 HJEB C[C@@H](Sc1nc2ccccc2n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 7093814 OKBVRKCSMOJHNL-CYBMUJFWSA-N 410.568 4.895 30 40 HJEB CCCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)o1 7605289 PKXQMZGMIUPXLU-LBPRGKRZSA-N 418.588 4.837 30 40 HJEB O=C(/C(=C(/S)Nc1ccccc1F)[n+]1ccccc1)c1ccc(OC(F)F)cc1 9403314 VOOGITFZXKSKJF-UHFFFAOYSA-O 417.432 4.766 30 40 HJEB O=C(O/N=C1\CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(F)cccc1F 12338468 BHBFPWGEQJNWRL-PEUHRCAASA-N 419.340 4.652 30 40 HJEB N#Cc1ncc(C(F)(F)F)cc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 20389603 ZHJWJKVICDAPCF-UHFFFAOYSA-N 422.454 4.884 30 40 HJEB CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 102800271 DAMPHXQOXCXPAU-NHFXJNLRSA-N 408.454 4.597 30 40 HJEB C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc(Cl)cc1 224716329 XGOBHKYZXHXAKV-UHFFFAOYSA-N 404.688 4.623 30 40 HJEB CCOc1ccc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OC 408738790 OUIBWGOZVFLUHP-WQRHYEAKSA-N 402.903 4.947 30 40 HJEB C=CCc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OC)c1OCC 409068220 TZJVCVUEODPLJZ-UHFFFAOYSA-N 408.494 4.950 30 40 HJEB COc1cccc([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)c1OC 4944932 DQNOJYWZDGGPTB-KRWDZBQOSA-N 411.885 4.885 30 40 HJEB C(=N/N(Cc1ccccc1)c1ccccc1)\c1ccc(OC[C@H]2COCCO2)cc1 5578356 PENJZNZCRLVRBG-TUIZQPODSA-N 402.494 4.522 30 40 HJEB C=CCSc1nnc2c(n1)O[C@H](c1ccccc1C)N(C(C)=O)c1ccccc1-2 5885475 GELHLOAJRWYNPD-OAQYLSRUSA-N 404.495 4.569 30 40 HJEB CCOc1cc2c(cc1NC(=O)/C=C/c1cn(CCC#N)c3ccccc13)O[C@H](C)C2 12517375 OUXZNHMDDMXCMP-OAGJVSPASA-N 415.493 4.929 30 40 HJEB C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OC(=O)c3ccco3)ccc2C1=O 12879496 RPFIXSLQROBNSD-ZDXHCBJDSA-N 400.386 4.822 30 40 HJEB biogenic C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCC)[C@H]2c2cccc(OC)c2)cc1 16741463 HMGIZABZAKADMW-QFIPXVFZSA-N 421.493 4.638 30 40 HJEB CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2csc(-c3ccccc3)n2)C1=O 25059385 ZBGGHMZGCBGFOE-AQTBWJFISA-N 418.474 4.637 30 40 HJEB Cc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1C 101649872 YUXCSJSMVDKXRI-BIBRTQAFSA-N 415.946 4.855 30 40 HJEB O=C(COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1)Nc1cccc(Cl)c1 408575281 IVEIYNDGHYGMSS-UHFFFAOYSA-N 417.848 4.820 30 40 HJEB Cc1cc(/C=N\c2cccc(I)c2)c(C)n1-c1ccccn1 409234301 KPQXYOLSGQXUFF-MTJSOVHGSA-N 401.251 4.844 30 40 HJEB CCC[C@@H]1SC2=NC(C)=C(C(C)=O)[C@H](c3c(OC)ccc4ccccc34)N2C1=O 1436886 UEYJWYRYBYSBQX-GHTZIAJQSA-N 408.523 4.866 30 40 HJEB COCCN1C(=O)/C(=C/c2ccc(OCC(C)C)cc2)S/C1=N\c1ccccc1 4673202 FBPWFPLIFSRRCQ-YACCPEJUSA-N 410.539 4.972 30 40 HJEB N#Cc1ccccc1OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 4847019 FCHAEQDXPZZNJW-IBGZPJMESA-N 405.841 4.561 30 40 HJEB O=C(/C(=C(\S)Nc1ccccc1)[n+]1ccccc1)c1cccc(Br)c1 4853368 LQXJBRKBUYXRSA-UHFFFAOYSA-O 412.332 4.788 30 40 HJEB CCOCCC/N=C1\Sc2nc3c(C)cc(C)cc3cc2CN1C[C@@H]1CCCO1 4858433 JFHKJNSQCMONFJ-NVWMPKGRSA-N 413.587 4.721 30 40 HJEB CCCC[C@H]1S/C(=N/N=C/c2ccccc2OC)N(Cc2ccc(F)cc2)C1=O 4909246 BPHVHZOEVDJPMK-AXMNZLFYSA-N 413.518 4.859 30 40 HJEB O=C1[C@@H](Cc2ccc(F)cc2)S/C(=N/N=C/c2ccccc2)N1Cc1ccccc1 5410137 SYGDDMFFKOPLCJ-ANHCSCTASA-N 417.509 4.903 30 40 HJEB C=CCn1c(COc2ccc(F)cc2)nnc1S[C@H](C)C(=O)c1ccc(C)cc1 6066409 XSNVVKQPNSFIHA-MRXNPFEDSA-N 411.502 4.854 30 40 HJEB N/C(=N/OCc1ncc(-c2cccs2)o1)c1ccc(Oc2ccc(F)cc2)nc1 79065239 MEBQLBNDOADULM-UHFFFAOYSA-N 410.430 4.567 30 40 HJEB N#Cc1c(N)sc2c1CCN(C(=O)/C=C/c1ccc(-c3ccccc3F)s1)C2 89821255 FSNSAKOXXKFPBR-SOFGYWHQSA-N 409.511 4.668 30 40 HJEB Cc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1cccnc1 107599291 YVWTWUQWXXCBLP-LQKURTRISA-N 419.488 4.748 30 40 HJEB C#CCOC(=O)c1ccc2[nH]c(-c3cccc4c(Br)cccc34)nc2c1 226236817 LWXFTHUHBDLXLT-UHFFFAOYSA-N 405.251 4.936 30 40 HJEB COc1ccc(Br)cc1/C=C/C(=O)Nc1sc2c(c1C#N)CCC2 408629295 VTMVLAIHHPJGNO-VMPITWQZSA-N 403.301 4.531 30 40 HJEB CC/N=C1/S/C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)C(=O)N1CC 408929671 MJYIKSNFQKFAHL-ATAQLJSPSA-N 414.502 4.725 30 40 HJEB Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2ccc(C(=O)O)cc2)N(C)C1=O 408960988 PPTBNTDEKYHIJZ-KWKLDLJFSA-N 421.522 4.527 30 40 HJEB CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OCc1ccccc1C#N 408976427 ATWOFSGZNKTKCY-UHFFFAOYSA-N 424.504 4.931 30 40 HJEB C=CCc1ccccc1OCCOc1cccc(/C=C2\SC(=S)N(C)C2=O)c1 2967085 XJQCFJZDNPRYLO-HKWRFOASSA-N 411.548 4.704 30 40 HJEB CCOc1ccc(N/N=C(/C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 5023131 SLTPYEYGRAEHLO-UQQQWYQISA-N 408.483 4.566 30 40 HJEB CCOc1ccc(N/C(S)=C(/C(=O)c2ccc(F)cc2)[n+]2cccc(C)c2)cc1 7109712 HDQZCWZSQXNDBD-UHFFFAOYSA-O 409.506 4.871 30 40 HJEB C[C@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC2CCCCC2)C1 13748353 QPUWDSOFQLWOQR-ZIFCJYIRSA-N 406.530 4.595 30 40 HJEB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O 14187727 FWKHJYVYPVAWJK-XMMPIXPASA-N 415.880 4.846 30 40 HJEB C=CCn1cnn(CN(C)Cc2cn(-c3ccccc3)nc2-c2cccs2)c1=S 14198109 MHPYUZPSGWYYTN-UHFFFAOYSA-N 422.583 4.604 30 40 HJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)c(OC)c1 18197517 GXJMBIDIUAHILE-QFIPXVFZSA-N 407.466 4.633 30 40 HJEB O=C1Oc2ccccc2C(=O)/C1=C/Nc1ccc(Cl)cc1C(=O)c1ccccc1 100915028 CRPPIWYPKOKEOO-AQTBWJFISA-N 403.821 4.669 30 40 HJEB COc1cccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c1OCc1ccc([N+](=O)[O-])cc1 409092303 TZQFTUBSLCEXNP-XKZIYDEJSA-N 422.397 4.537 30 40 HJEB C[C@H]1CCCCN1C(=O)Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21 409129479 GWORSJIRNABXJI-KRWDZBQOSA-N 412.489 4.505 30 40 HJEB N#Cc1ccccc1-c1ccc(CCCOCOC(=O)c2cccc3nc[nH]c23)cc1 604972151 BGPORKMABJAVFV-UHFFFAOYSA-N 411.461 4.865 30 40 HJEB COc1ccc([C@@H]2CC(=O)N(c3ccccc3Cl)C3=C2C(=O)CCC3)c(OC)c1 4944924 FDYHFIUIYJBQSD-INIZCTEOSA-N 411.885 4.885 30 40 HJEB COc1ccc([C@H]2C3=C(Nc4nn(-c5ccccc5)c(O)c42)c2ccccc2C3=O)cc1 17092669 JQSYYXUABOVQTC-FQEVSTJZSA-N 421.456 4.752 30 40 HJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(CC)cc1 35164395 UFPAIEGGPPYVFS-QHCPKHFHSA-N 414.590 4.826 30 40 HJEB C=CCn1c(SCc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 107807852 UEKPAGABZADPOI-SFHVURJKSA-N 406.555 4.864 30 40 HJEB C=CCOC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)c(OC)c1 226337095 PGISKLBBCJXIDV-YRNVUSSQSA-N 403.272 4.779 30 40 HJEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1c(F)cccc1Cl 4918210 SXZILRUKYUQYNK-IERDGZPVSA-N 402.849 4.807 30 40 HJEB O=S(=O)(c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1)N1CCCC1 5947095 OABAZAKQGAGFDW-XIEYBQDHSA-N 420.534 4.801 30 40 HJEB Cc1ccccc1NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N 6997756 DTSGJISVKAKQLY-UHFFFAOYSA-N 402.475 4.813 30 40 HJEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)c1 8997671 QYAXDWLEDQAAGQ-FQEVSTJZSA-N 420.852 4.527 30 40 HJEB COc1cc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cc(Cl)c1OC(F)F 12935778 BCDHPRWFENVBNL-BQYQJAHWSA-N 421.827 4.973 30 40 HJEB C[C@H]1CCc2c(sc(NC(=O)CCCc3nc(-c4ccccc4)no3)c2C#N)C1 21524104 NLKYBZFYKWKHNJ-AWEZNQCLSA-N 406.511 4.756 30 40 HJEB Cc1ccccc1OCCN1C(=O)/C(=N\Nc2ccc(Cl)cc2)c2ccccc21 46084927 YRBKJNUWIMFFGP-ROMGYVFFSA-N 405.885 4.890 30 40 HJEB CC(=O)c1ncc(C(F)(F)F)cc1OCC(F)(F)C(F)(F)C(F)(F)C(F)F 100914695 WDJNUPYDGJKMFV-UHFFFAOYSA-N 419.190 4.853 30 40 HJEB C=CCN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(Br)cc1 224731364 SLQXLUANWRPWMP-UHFFFAOYSA-N 400.725 4.792 30 40 HJEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(C)n(-c3cccnc3)c2C)S1 408873176 OBWARDOSUZCZGL-MTJSOVHGSA-N 418.522 4.698 30 40 HJEB C#CCOc1ccc(Br)cc1/C=C1\C(=O)Nc2cc(C(F)(F)F)ccc21 409100926 VYYAMQAMNRHPBZ-DHDCSXOGSA-N 422.200 4.973 30 40 HJEB C=CCn1c(SCc2cc(C(C)=O)ccc2OC)nnc1-c1ccc([N+](=O)[O-])cc1 3555793 GAXQXVVUYYOVPQ-UHFFFAOYSA-N 424.482 4.543 30 40 HJEB Oc1ccc(-c2cs/c(=N\N=C\c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 4475610 NAFJRJNWSCRNMW-NFRIGNNNSA-N 415.474 4.575 30 40 HJEB COc1ccc(/N=C2/Sc3nc4ccc(C)cc4cc3CN2CCCO)c(OC)c1 4858406 WRMXXYDIYZJJLB-WJTDDFOZSA-N 423.538 4.538 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@H]2c2ccc(C)cc2)cc1 19831033 IOLVOCKLZKDXGB-QFIPXVFZSA-N 421.493 4.527 30 40 HJEB CCOC(=O)C1=C(C)Oc2nc(-c3ccccc3)c(C#N)c(N)c2[C@H]1c1ccccc1 39379124 YIRTXGQQGVVWTD-FQEVSTJZSA-N 411.461 4.564 30 40 HJEB C=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 100588438 DTXXSJZBSTYZKE-ARVWMMQASA-N 418.618 4.694 30 40 HJEB C=CCOc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 218413276 MEPOCBYDMHKYDI-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB COc1cccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c1 408763996 VJTDXMTYCZWSCL-YBEGLDIGSA-N 417.328 4.966 30 40 HJEB COc1cc(-c2nc3ccccn3c2/N=C/c2c[nH]nc2-c2ccccc2)ccc1O 5578050 VMDKSSAVTNXHFI-AFUMVMLFSA-N 409.449 4.856 30 40 HJEB CC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1 9490885 ZKVRBIFEANLQCG-MRXNPFEDSA-N 422.293 4.577 30 40 HJEB C=CCN(C(=O)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O)c1ccccc1 12747383 ORTGIOKBNJJYJA-UHFFFAOYSA-N 421.547 4.714 30 40 HJEB N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 12986120 AQEDLPYVDTYNCO-FQEVSTJZSA-N 423.875 4.762 30 40 HJEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@@H](C)C3)C2=O)c(OC)c1 13654337 XVNJBHAHCONFDC-OZQRMPCGSA-N 423.509 4.504 30 40 HJEB O=C(/C=C/c1cc2ccccc2nc1N1CCOCC1)c1cccc(C(F)(F)F)c1 13988475 LTYWUUOSGWSZEP-CMDGGOBGSA-N 412.411 4.986 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1Cl 19867197 ORXXVDIOZMNKTL-ZHRRBRCNSA-N 407.897 4.875 30 40 HJEB Cc1cc(C)cc(N/C=C2\C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)c1 20558884 JFZMTAUAYCMDLY-HZHRSRAPSA-N 418.518 4.790 30 40 HJEB C=CCOc1ccc(C(=O)Nc2nc(C)c(-c3nc(-c4ccccc4)no3)s2)cc1 31812787 OMVYKSJBHCGZCA-UHFFFAOYSA-N 418.478 4.986 30 40 HJEB CCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2)CC1 100025168 SUCIVXSQEKDZOA-YDZHTSKRSA-N 406.313 4.508 30 40 HJEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(N(CC)CC)cc3OC)S2)cc1 408760586 BFNUYFRTAKFKRR-STZFKDTASA-N 409.555 4.995 30 40 HJEB CCCCc1ccc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)cc1 409409960 XZSHWJQXEOXWGI-NVXDSCFRSA-N 415.537 4.578 30 40 HJEB N#Cc1c2c(c(N3CCN(c4ccccc4)CC3)n3c1nc1ccccc13)CCCC2 642445 CBBVHNXQWVJOOD-UHFFFAOYSA-N 407.521 4.565 30 40 HJEB COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C\c2sccc2C)C3=O)cc1 2420962 CJLJLCBTPJYNHR-MTJSOVHGSA-N 406.459 4.943 30 40 HJEB CC(=O)S[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 3814430 LXMSZDCAJNLERA-NMFLDQOASA-N 416.583 4.852 30 40 HJEB biogenic,in-vitro CCN(CC)/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc(Br)cc1 4837085 DOESAVVXNYUXFG-QGOAFFKASA-N 403.276 4.923 30 40 HJEB CCN1C(=O)/C(=C\c2ccc(N(C)C)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C)c(C)c1 12464683 PIXTWKRGZGUQIE-DYEBMTOPSA-N 424.526 4.902 30 40 HJEB Cc1noc(C)c1CSCC(=O)N1C[C@@H](C)S/C1=N/c1ccc(Cl)cc1 13098226 SQMKCKSDMZAUMD-LSJFPCETSA-N 409.964 4.830 30 40 HJEB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)c3ccc(O[C@@H](C)C(=O)O)cc3)c2C)cc1 16390697 NWOHYJNTHGDUBB-KQDNUWKFSA-N 418.493 4.605 30 40 HJEB CCc1ccccc1NC(=O)C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2 17245925 MTNRFIXOCBJDRR-UHFFFAOYSA-O 415.344 4.897 30 40 HJEB N#Cc1c(N)nc(-c2ccc(Oc3cccc(C(F)(F)F)c3)cc2)c(C#N)c1C#N 20405757 ZHVOLNUNGLCBDE-UHFFFAOYSA-N 405.339 4.757 30 40 HJEB CCn1cc(/C=C2\Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)c2ccccc21 28182706 KVTXZDSQIWZILW-JJFYIABZSA-N 405.450 4.608 30 40 HJEB N#C[C@H](c1nc2ccccc2nc1NC1CCCCC1)S(=O)(=O)c1ccc(F)cc1 32765223 LSDBSJSVUDVCTP-HXUWFJFHSA-N 424.501 4.552 30 40 HJEB C=CCOc1ccc(CN(C)Cn2nc(-c3cccs3)c3ccccc3c2=O)cc1 32923135 ZGSLSXWEFGUMEW-UHFFFAOYSA-N 417.534 4.779 30 40 HJEB CC#CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCc1ccccc1)C2 49171701 YWBNCCMARNFVJB-ZEQRLZLVSA-N 413.565 4.583 30 40 HJEB biogenic,in-vitro CCOc1ccc(CCNC2=C(C(C)=O)C(=O)C[C@H](c3ccccc3)C2)cc1OCC 100148030 QGFPTXYNBGCRJB-OAQYLSRUSA-N 421.537 4.606 30 40 HJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cccn3-c3cccc(C(=O)O)c3)S2)cc1 409090552 RDMAFIXHDPODMK-ZHZULCJRSA-N 417.490 4.630 30 40 HJEB N#Cc1c(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)sc2c1CCCC2 2649432 MGBQDHHUXJPMIH-KRWDZBQOSA-N 422.579 4.884 30 40 HJEB C=CCn1c(-c2ccc(Cl)cc2)cnc1SCc1nc2ccsc2c(=O)[nH]1 9219765 ICZAIXQPAXOZGN-UHFFFAOYSA-N 414.943 4.980 30 40 HJEB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1cccc(C#N)c1 11371452 MYFUTAICNPZNHU-GOSISDBHSA-N 404.297 4.648 30 40 HJEB N#Cc1ccsc1NC(=O)COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 14358280 YLYHTRRHBMFHJP-UPFYTXMWSA-N 420.534 4.640 30 40 HJEB C=CCN(C(=O)COc1ccc2ccc(=O)oc2c1)c1nc(-c2ccccc2)cs1 14723516 FYSWDVWETBUGSJ-UHFFFAOYSA-N 418.474 4.515 30 40 HJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)cc2)cc1 21660433 WJSUDJIULZJKFK-SBUREZEXSA-N 416.477 4.958 30 40 HJEB Cc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc34)CC2)cc1Cl 38654385 CIOZAXDGDDSXRK-UHFFFAOYSA-N 404.901 4.923 30 40 HJEB Cc1c(/C=N/c2nc(-c3ccccc3)cs2)c(=O)n2c([nH]c3ccccc32)c1C#N 100929646 IXIJOFGFNXNOSO-BRJLIKDPSA-N 409.474 4.835 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)cc2)cc1 102802016 IRCJQGYIPRZHFF-NHFXJNLRSA-N 404.853 4.670 30 40 HJEB Cc1cc2c(cc1/C=N\c1sc3c(c1C(=O)NCc1ccco1)CCCC3)OCO2 408980579 FSRJBEUQFHCOMQ-GATIEOLUSA-N 422.506 4.938 30 40 HJEB Cn1ncc([N+](=O)[O-])c1C(=O)Nc1sc2c(c1C#N)CCCCCCCCCC2 655225 PTCNKGCTZYDHSK-UHFFFAOYSA-N 415.519 4.733 30 40 HJEB COc1cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)ccc1OCC(C)C 693562 FXFQKIRRXLRHIS-UHFFFAOYSA-N 411.465 4.523 30 40 HJEB COc1cccc(-c2nnc(SCc3ccc(C#N)cc3)n2Cc2ccco2)c1 2449263 QWKVQVYOJYHALP-UHFFFAOYSA-N 402.479 4.759 30 40 HJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Cl 3094382 MCSYPCSQJAMGKM-HXUWFJFHSA-N 417.933 4.524 30 40 HJEB Cc1ccc(C[C@@H](C#N)Sc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 6589528 OISUSPBSPDFAIT-RTWAWAEBSA-N 422.529 4.799 30 40 HJEB COc1cc(/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)cc(OC)c1OC 8277405 OYCBIAUWJPZXNQ-LICLKQGHSA-N 418.902 4.566 30 40 HJEB COc1ccccc1[C@H]1C2=C(C[C@H](c3ccc(O)cc3)CC2=O)Nc2onc(C)c21 13553054 CTARWZAPAWAXRO-OYHNWAKOSA-N 402.450 4.655 30 40 HJEB CC(C)c1ccc([C@@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCCC2)cc1 35672510 DWGFBZDHRUCZHB-JOCHJYFZSA-N 401.514 4.981 30 40 HJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3cc(Cl)ccc3C)N(C)C2=O)c(C)c1 101651012 AFLOAMMCOMKSIC-JQBIEYAESA-N 415.946 4.855 30 40 HJEB CCOc1ccc2ccc(OCC)c(/C=N\Nc3nc(C)cc(COC)c3C#N)c2c1 409005146 CRYAVAVYRZMQIX-WGARJPEWSA-N 418.497 4.805 30 40 HJEB COCc1cc(C)nc(SCC(=O)N(c2ccccc2)c2ccccc2)c1C#N 974214 MOJJARLELWEHAP-UHFFFAOYSA-N 403.507 4.865 30 40 HJEB CN1C(=O)C[C@@H](C(=O)Nc2ccccc2)S/C1=N\c1cc(Cl)cc(Cl)c1 2214834 SXSJXLFFYKMJGX-YUCJCZDXSA-N 408.310 4.584 30 40 HJEB Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)/C=C/c3ccccc3)c3ccccc32)c1 4556275 PVOSXLYXNFVXSP-RTHBMQBDSA-N 411.501 4.710 30 40 HJEB C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N(CCC#N)c1ccccc1 9816927 LCSRPSHHVOOZQK-HNNXBMFYSA-N 423.567 4.769 30 40 HJEB O=C(C1=C(C(F)(F)F)Nc2ncnn2[C@@H]1c1ccc(Cl)cc1)c1cccs1 10272172 MIDYBWFKYXKAIE-CYBMUJFWSA-N 410.808 4.707 30 40 HJEB C[C@H]1CCc2c(sc(NC(=O)c3cc4nccc(-c5cccs5)n4n3)c2C#N)C1 13644989 VTKDXOFIDRUNCN-LBPRGKRZSA-N 419.535 4.768 30 40 HJEB C[C@@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1ccc(Cl)c(Cl)c1 22608261 YNLSNURNEIOQJV-JKYUHCHBSA-N 417.218 4.872 30 40 HJEB Cc1cc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)ccc1F 38653691 QXMYBGYGYJZZSO-UHFFFAOYSA-N 406.436 4.548 30 40 HJEB CCCc1noc(CCC(=O)Nc2ccc([C@@H](C#N)c3ccccc3)c(Cl)c2)n1 70018797 RJLOLDMBAJDRIS-SFHVURJKSA-N 408.889 4.902 30 40 HJEB Cn1c(N)c(-c2nc3ccccc3[nH]2)s/c1=N\C(=N\c1ccccc1)c1ccccc1 102478811 MHPOMSDNAKGEOR-WIGLOHLVSA-N 424.533 4.891 30 40 HJEB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2Cl)S/C1=N/C1CCCCCC1 103459133 AVIJUDRQIJFQKZ-XGIGFIBQSA-N 407.967 4.711 30 40 HJEB COc1cc(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)c1O 103711275 CZBUFNXIOMXERN-IRNZGAOUSA-N 409.294 4.941 30 40 HJEB C=CCOc1ccc(/C=C2/S/C(=N\c3ccc(N(CC)CC)cc3)NC2=O)cc1 110706047 DDGZDBSGOHZLNH-LTGZKZEYSA-N 407.539 4.989 30 40 HJEB COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2cccc([N+](=O)[O-])c2)ccc1O 408991461 XLOJGYYYUAUPQR-YDZHTSKRSA-N 402.410 4.683 30 40 HJEB N#CCOc1c(Cl)cc(Cl)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409031830 BPCYQXKBVVCHQO-MUDSWDHVSA-N 412.092 4.610 30 40 HJEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(SC(C)C)nc(=O)c32)s1 4150295 GQHYUOOAHFJHKX-MRXNPFEDSA-N 415.584 4.841 30 40 HJEB Cc1c(Cc2ccccc2Cl)c(NCCN(C)C)n2c(nc3ccccc32)c1C#N 4170455 RDZYMNVHYQCSLU-UHFFFAOYSA-N 417.944 4.885 30 40 HJEB COc1cccc(OCCCOc2cccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)c2)c1 4545199 IKRZVAIVTWHCNI-JJIBRWJFSA-N 421.453 4.897 30 40 HJEB Cc1ccc(N2C(=O)C[C@@H](c3ccc4c(c3)OCO4)C3=C2CC(C)(C)CC3=O)cc1 4944859 LHMNUFFNPQKAQF-SFHVURJKSA-N 403.478 4.887 30 40 HJEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(F)cc1)c1cc2ccccc2o1 8827760 CSCRXXVEUCNFQX-SFHVURJKSA-N 420.421 4.811 30 40 HJEB CCc1ccccc1NC(=S)NCCNc1nc2cc(C)c(C)cc2cc1C#N 35312923 WAPYAVMVOQPNNM-UHFFFAOYSA-N 403.555 4.684 30 40 HJEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccccc2C)cc1 44859205 YJFCKNMOSCLYJQ-QHCPKHFHSA-N 412.493 4.774 30 40 HJEB COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4ccc(C)cc4C)C3=O)n2)cc1 98087446 UWNAJXBPVURRMC-QQTULTPQSA-N 419.510 4.626 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 102801483 PNUHMHIFQRXSSY-MRJHHRETSA-N 414.417 4.530 30 40 HJEB C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](c3cc(C#N)c(C#N)c(O)n3)CC[C@H]12 253531215 DJFWMEYJFDXCMF-CFCJKBCVSA-N 417.553 4.938 30 40 HJEB C=C[C@@H]1C[N@@+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 334160149 ZWXVYWVIUDLPJE-UQJBXTOJSA-N 415.557 4.888 30 40 HJEB N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1N1CCc2ccccc2C1 2367155 AYAXZNQSWCWWDK-UHFFFAOYSA-N 400.265 4.995 30 40 HJEB COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)cc1OC 4981554 HDGPPVFZLOSWLZ-WSDLNYQXSA-N 410.499 4.540 30 40 HJEB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 4993296 WXETVRLBEOPEQO-HSZRJFAPSA-N 416.521 4.943 30 40 HJEB C=CCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2sc(C)c(C)c2c1=O 5212652 CVHXWABYORFESV-UHFFFAOYSA-N 409.536 4.717 30 40 HJEB N#Cc1ccc(Cn2cnc3cc(-c4ccc(Br)cc4)sc3c2=O)cc1 12690148 NWXGBGLBDBZOIQ-UHFFFAOYSA-N 422.307 4.807 30 40 HJEB N#Cc1c(Cl)nc(NCCc2ccccc2)c2c1CCN(Cc1ccccc1)C2 13513039 MNMZVQJXMOOCEV-UHFFFAOYSA-N 402.929 4.820 30 40 HJEB N#CCCSc1ccc(C(F)(F)F)cc1NC(=O)CN1CCc2ccccc21 65453177 QBTJPRVADJCDJX-UHFFFAOYSA-N 405.445 4.712 30 40 HJEB C=CCN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1 225008792 RPWOXOXGZXWFLG-UHFFFAOYSA-N 420.796 4.648 30 40 HJEB COc1cc(/C=N/n2c(C)nnc2S)cc(Cl)c1OCc1ccc(Cl)cc1 408846934 LPTSHQOURZVRGE-ZVBGSRNCSA-N 423.325 4.652 30 40 HJEB O=C(O)c1ccc(COc2ccccc2/C=N/c2ccc(N3CCOCC3)cc2)cc1 408855986 IGUOTLDKFJUIOV-YZSQISJMSA-N 416.477 4.551 30 40 HJEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C/c2cccc(O)c2)C1=O 1177365 YXVHUHQXKFZUFQ-LFIBNONCSA-N 401.871 4.589 30 40 HJEB N#Cc1ccc(C[C@@H](c2nc3ccccc3s2)S(=O)(=O)c2ccccc2)cc1 3318496 SOOUPRQWDOZMHQ-NRFANRHFSA-N 404.516 4.926 30 40 HJEB COCCN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)S/C1=N\c1ccccc1 4696363 LZDFOKFIHPTOHV-AZYDPLRBSA-N 406.429 4.956 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(N2CCCC2)c(F)c1 6045685 CDHIKJTUSYXYND-WPWMEQJKSA-N 412.468 4.685 30 40 HJEB Fc1ccc(/C=N/n2c(-c3ccc(Cl)cc3)cs/c2=N\C[C@@H]2CCCO2)cc1 12548953 SGUQIUPSLMFTQG-WXNOLDHDSA-N 415.921 4.971 30 40 HJEB CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c(C#N)ccnc32)CC1 22055202 SEMUBDLGVZWDDH-UHFFFAOYSA-N 407.901 4.759 30 40 HJEB in-vitro Cc1ccc(-n2c(-c3ccccc3)nn(CN(CCC#N)CCC#N)c2=S)cc1C 25157449 RSULNCSNICRSKC-UHFFFAOYSA-N 416.554 4.774 30 40 HJEB C=CCN1C(=O)N/C(=C/c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C1=O 39556833 ROGKFKLMFNJBJC-DEDYPNTBSA-N 405.885 4.730 30 40 HJEB N#Cc1c(NC(=O)CCN2CCC[C@H]2Cc2ccccc2Cl)sc2c1CCC2 69923982 KHQJZVSZUXUTRB-INIZCTEOSA-N 413.974 4.798 30 40 HJEB N#CC[C@H](CC(=O)Nc1ccc2c(c1)N(C(=O)Cc1ccccc1)CC2)c1ccccc1 565500501 WLGPUCHXRPKTTP-HSZRJFAPSA-N 423.516 4.844 30 40 HJEB CC(C)(C)C(=O)OC[N+]1(CC#C[C@](O)(c2ccccc2)C2CCCC2)CCCCC1 3079292 RDBUUBZGNPEXNZ-SANMLTNESA-N 412.594 4.615 30 40 HJEB C=CCSC1=NC(C)(C)C[C@@]2(C[C@H](c3cccs3)c3ccc(O)c(O)c3O2)N1 4686001 BQGTWXZGCDNFAW-QKKBWIMNSA-N 416.568 4.817 30 40 HJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cc(Cl)ccc3Cl)NC2=O)cc1 6077715 MBQUWMBXKLBVIR-HNNXBMFYSA-N 408.310 4.550 30 40 HJEB C=C(C)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 19995175 YZUBMCVHANAKQW-UHFFFAOYSA-N 412.584 4.623 30 40 HJEB CCc1ccccc1NC(=O)NCCCNc1nc2c(C)c(C)ccc2cc1C#N 35291930 QKSGZZXSTCAUMG-UHFFFAOYSA-N 401.514 4.909 30 40 HJEB CC(=O)/C(=C\NC(=S)Nc1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1C 104301699 SGPKEMCXOBUMNX-GXDHUFHOSA-N 422.337 4.700 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(Cl)c(Cl)c1 408793959 QYQXOSOXYJPXJQ-QGZVFWFLSA-N 400.261 4.735 30 40 HJEB Cc1ccc(/N=C\c2cc(Br)cc([N+](=O)[O-])c2O)c(Br)c1 409102289 YODJRDHVFGFHQB-IDUWFGFVSA-N 414.053 4.884 30 40 HJEB CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@@H]2c1ccc([N+](=O)[O-])cc1 855437 IYGCXBHEYNDMPP-CTNGQTDRSA-N 400.434 4.637 30 40 HJEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1ccc(N2CCCC2)o1 1013576 YIMUXHNPLGQVOT-PTNGSMBKSA-N 418.316 4.534 30 40 HJEB Cc1ccc(/N=C(\O)c2ccc(F)c(S(=O)(=O)N[C@H]3CCCC[C@H]3C)c2)cc1F 3022989 IMGZGBKHTIEVPU-KUHUBIRLSA-N 422.497 4.767 30 40 HJEB CC/N=C1\S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)N1CC 5552153 ALISRODVQSMCNR-FBPBHIITSA-N 405.863 4.820 30 40 HJEB COc1cc(/C=C2\S/C(=N/c3ccc(Br)cc3)N=C2O)ccc1O 6641559 LCEXSOWITPBJIU-DHDCSXOGSA-N 405.273 4.895 30 40 HJEB N#Cc1cccc(O[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)c1 7441528 ITSPYAWHSBVARV-FQEVSTJZSA-N 407.813 4.879 30 40 HJEB COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/NCc2ccccc2Cl)c1C 8811707 HSORTXUPKIPSLT-ZMOGYAJESA-N 412.877 4.788 30 40 HJEB O=C(C1=C(C(F)(F)F)Nc2ncnn2[C@H]1c1ccc(Cl)cc1)c1cccs1 10272173 MIDYBWFKYXKAIE-ZDUSSCGKSA-N 410.808 4.707 30 40 HJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccc(C(F)(F)F)cc1)n1ncnc1N2 18200329 PZBNMQIIRYNZPM-KPZWWZAWSA-N 416.428 4.774 30 40 HJEB C=CCn1c(-c2c(C)oc3ccccc23)cs/c1=N/S(=O)(=O)c1ccccc1 18227942 KHQJASKTZONKSV-QURGRASLSA-N 410.520 4.747 30 40 HJEB COc1ccc(OC)c(/C=C2/Oc3cc(OC(=O)c4ccccc4F)ccc3C2=O)c1 68738135 WBZAOIUGBHVPQP-WSDLNYQXSA-N 420.392 4.678 30 40 HJEB COc1ccc(-n2cccc2/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 409099974 SHHFOCUWRHPPQY-FSJBWODESA-N 404.348 4.859 30 40 HJEB Cc1cc(Oc2ccccc2C#N)ncc1NC(=O)C[C@H](O)c1ccc(Cl)cc1 1644358053 FWEWFQFLZXQJQT-IBGZPJMESA-N 407.857 4.770 30 40 HJEB N#Cc1c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)sc2c1CCCC2 3131137 SWOLEZLKXHCSJK-UFWORHAWSA-N 406.261 4.625 30 40 HJEB O=C1NC(c2ccccc2)=C(C(=O)C(F)(F)F)[C@H](c2ccccc2C(F)(F)F)N1 3188158 KCFLWXOCGRDGHH-HNNXBMFYSA-N 414.305 4.602 30 40 HJEB C=CCN1C(=O)[C@H](Cc2cc(Cl)ccc2Cl)S/C1=N\N=C/c1ccco1 4866455 DGSWDVMYQXAILC-HJXOMMMWSA-N 408.310 4.649 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 5409011 YHRBVAGPNVBJJX-FQEVSTJZSA-N 404.853 4.826 30 40 HJEB C=CCn1c(SCc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 6204574 ZKPVJOMHQSWGKQ-GOSISDBHSA-N 406.555 4.864 30 40 HJEB CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)ccc1OCc1ccccc1C#N 9137235 HJCBGQWSZFYMIW-NDENLUEZSA-N 424.547 4.757 30 40 HJEB C=CCOc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)c1 10367904 VEWKDJNRDVNVHJ-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB Cc1ccc(SCc2cc(=O)nc(/N=C(\N)Nc3ccc(C(C)C)cc3)[nH]2)cc1 12653130 LDHVBNPBJSBSOB-UHFFFAOYSA-N 407.543 4.552 30 40 HJEB CCOc1ccc(C(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1 13776176 CUFVAIWFXKBCMH-UHFFFAOYSA-N 416.328 4.977 30 40 HJEB N#Cc1c(SCC(=O)c2ccc(O)c(O)c2)nc(-c2ccccc2)c2c1CCCC2 95117566 SSVYEJCGJSQGDE-UHFFFAOYSA-N 416.502 4.885 30 40 HJEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(C2CCCC2)C1=O)Nc1ccccc1F 105757182 PNMNTTCESVTIDL-COPMAWBXSA-N 411.502 4.729 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(Cl)c([N+](=O)[O-])c3)S2)cc1 408952196 LCRJYJJTNYPJLH-MHWRWJLKSA-N 403.847 4.539 30 40 HJEB N#CCOc1c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Cl 409040546 SRGLBKVSOHEIEG-FPQMYIDKSA-N 412.092 4.610 30 40 HJEB Clc1ccc(N2CCN(/N=C\C(Br)=C\c3ccccc3)CC2)cc1 5129788 BFRNUMFIQILYLO-JXUJGAQVSA-N 404.739 4.884 30 40 HJEB CC[C@@H](C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(C)o1 6003433 SLGPVFHCTYGSCA-PXAZEXFGSA-N 413.543 4.763 30 40 HJEB C/C(=N\OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccc2c(c1)OCCO2 6312682 UZQMGPYOAYWVFA-XIEYBQDHSA-N 414.546 4.692 30 40 HJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccs2)cc1 9969613 SUWLPMNYWPCLLZ-FQEVSTJZSA-N 421.474 4.684 30 40 HJEB C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(OC)c1OC 15008659 VDAFJMGBEACTBE-DEDYPNTBSA-N 409.507 4.977 30 40 HJEB COc1ccc(F)cc1S(=O)(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 20030071 DFEBRKGLXJYDJE-UHFFFAOYSA-N 417.302 4.673 30 40 HJEB CCNC(=S)N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 58823245 VUEUBPFIAWANNC-AUEPDCJTSA-N 405.354 4.814 30 40 HJEB CC(C)/C(Cl)=N\OC(NC(=O)Nc1ccccc1F)(C(F)(F)F)C(F)(F)F 100709425 MNWQWFVHSICRHN-KIBLKLHPSA-N 423.716 4.993 30 40 HJEB COC(=O)c1ccc(C)c(/N=C/c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)c1 408542375 IQNOFUFMQUQAQT-BRJLIKDPSA-N 416.433 4.826 30 40 HJEB CCN1C(=O)S/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O 409100938 XHKUOPNZQJQIEN-VCHYOVAHSA-N 411.552 4.962 30 40 HJEB COc1cccc(/C=N\c2ccc([N+](=O)[O-])cc2)c1OCc1ccc(C(=O)O)cc1 409186857 ISJOLKXKRFIXRK-QRVIBDJDSA-N 406.394 4.631 30 40 HJEB C=CCn1c(SCC(=O)N(c2ccccc2)C(C)C)nnc1-c1ccc(OC)cc1 5855365 RHMDSGVUUGAIFV-UHFFFAOYSA-N 422.554 4.673 30 40 HJEB C=CCN(Cc1cccs1)C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1 7435905 QHDMBQQJYCLXRI-UHFFFAOYSA-N 410.568 4.513 30 40 HJEB Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)cc(-c2ccccc2)n1 12016945 FAWOPUVZFJZCKA-UHFFFAOYSA-N 406.536 4.605 30 40 HJEB CC(C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccs1 13132556 WJDJKSBPSAHNTC-OAHLLOKOSA-N 401.557 4.533 30 40 HJEB CN(C)Cc1cc(C(=O)/C=C/c2c(Cl)cccc2Cl)cc(CN(C)C)c1O 16958808 BECHAMFDVUEQRA-CMDGGOBGSA-N 407.341 4.718 30 40 HJEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCC(C)C 33385886 DLCDMGDIYVRBPG-MQHZDOENSA-N 402.541 4.994 30 40 HJEB O=C1/C(=C\c2cccc([N+](=O)[O-])c2)C[C@@H]2C[C@H]1C/C(=C\c1cccc([N+](=O)[O-])c1)C2=O 35939836 CRIAHOABJXYBHN-FWGVDOTKSA-N 418.405 4.538 30 40 HJEB C[C@@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCCC#N 102815967 RYDKGMKMAJPXRL-HZMVEIRTSA-N 400.523 4.999 30 40 HJEB CCC[C@@H]1SC2=NC(C)=C(C(C)=O)[C@@H](c3c(OC)ccc4ccccc34)N2C1=O 1436888 UEYJWYRYBYSBQX-RXVVDRJESA-N 408.523 4.866 30 40 HJEB CC(=O)C1=NN(c2ccccc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 1823630 MDAIAPJONMUDJA-OAQYLSRUSA-N 409.536 4.828 30 40 HJEB CCOc1cc(/C=N/Nc2c(CC)c(C)c(C#N)c3nc4ccccc4n23)ccc1O 5455637 MPIVXVDXRPKJEC-VULFUBBASA-N 413.481 4.780 30 40 HJEB Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)c1c(C)nn2c3ccccc3n(C)c12 8337822 LBIBEZLQNANQTI-ZHACJKMWSA-N 409.921 4.845 30 40 HJEB C=CCn1c(SCc2cc(-c3ccco3)on2)nnc1[C@H]1COc2ccccc2O1 13163477 UVECOOFIZFEDSS-LJQANCHMSA-N 422.466 4.517 30 40 HJEB C#CCOc1ccc2ccccc2c1/C=C1\SC(Nc2ccc(OC)cc2)=NC1=O 16217147 GTKXCKQOJIPLPH-JCMHNJIXSA-N 414.486 4.943 30 40 HJEB COc1ccc(-c2cc(-c3ccc(Cl)c(Cl)c3)c(C#N)c(=O)[nH]2)cc1OC 16227586 ITDAMTSPODTFEI-UHFFFAOYSA-N 401.249 4.905 30 40 HJEB Cc1ccc2c(Nc3ccc(F)c(C#N)c3)c(C(=O)N3CCCCCC3)cnc2n1 49004794 OTPAPEVICWGTRV-UHFFFAOYSA-N 403.461 4.709 30 40 HJEB CCCCCCCC/N=C/c1c(C(F)(F)F)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O 100057198 SORCEBGLUQUTGT-YDZHTSKRSA-N 412.412 4.872 30 40 HJEB Cc1cc(N=C2NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)cc([N+](=O)[O-])c1C 408813344 NSUGDXKKDOBBKU-OCKHKDLRSA-N 406.467 4.595 30 40 HJEB COc1ccc(/N=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)c(OC)c1 408819631 YEVLTBAEAMVFSI-QFEZKATASA-N 408.429 4.611 30 40 HJEB C#C[C@](C)(CC)NC(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 1074041 FHENWUJNWCXEPA-LJQANCHMSA-N 420.822 4.600 30 40 HJEB N#Cc1ccsc1NC(=O)COC(=O)c1sc2cc(Cl)ccc2c1Cl 3300492 QMAVQROBCCUGKU-UHFFFAOYSA-N 411.291 4.937 30 40 HJEB CCCCc1[nH]c(SCC(=O)Nc2[nH]c(Cc3ccccc3)c(C)c2C#N)nc1C 12410914 KYTNNAYCGKXWKO-UHFFFAOYSA-N 421.570 4.891 30 40 HJEB O=C(COc1ccc2c(c1)O/C(=C\c1cccc(F)c1)C2=O)OCc1ccccc1 13682033 KHZROQFFUCEPOV-UUYOSTAYSA-N 404.393 4.564 30 40 HJEB Cc1cccc(NC(=S)NCCCNc2nc3c(C)cc(C)cc3cc2C#N)c1 35312790 OWFGOCUTYRVZDX-UHFFFAOYSA-N 403.555 4.820 30 40 HJEB Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1C 100484900 RCJXRPXEAUYXLA-CLCOLTQESA-N 422.531 4.735 30 40 HJEB COCCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)SC1=Nc1ccccc1 254287632 DGGBNESHZJHTAC-FWSLEZFUSA-N 421.566 4.927 30 40 HJEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(=O)O)cc3)C(=O)N2CC(C)C)cc1 408915407 YBSPLJONYOUKMA-PEOCZFDFSA-N 424.522 4.718 30 40 HJEB Fc1ccc(COc2ccc(/C=N/n3c(S)nnc3-c3ccccc3)cc2)cc1 409062094 NHJIVSHOSRCZQP-ZVHZXABRSA-N 404.470 4.834 30 40 HJEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1cccn1-c1cccc(C(=O)O)c1 409096739 KWEBYZPXHKOUGJ-PDGQHHTCSA-N 423.881 4.721 30 40 HJEB C#CCOc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1OCC 409125672 AKESQFVQJSHRKQ-OQKWZONESA-N 421.518 4.766 30 40 HJEB COC(=O)c1ccccc1/N=C\c1cccc(OC)c1OCc1ccc(C(=O)O)cc1 409186599 FJSPRDPJACJBSZ-QFEZKATASA-N 419.433 4.510 30 40 HJEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(Cl)cc3)C(=O)N2C)cc1 2233688 DIDYYMQQFLUYRN-RORPNGENSA-N 400.887 4.751 30 40 HJEB COc1ccc(CN2C(=O)[C@@H](C)S/C2=N\N=C\c2cccc3ccccc23)cc1 2311665 JBRJUELXWVVEGY-FTBXNCMOSA-N 403.507 4.702 30 40 HJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2sc(C)c(C)c2c1=O 2375081 BBKFUGBWNVGGII-UHFFFAOYSA-N 413.568 4.608 30 40 HJEB CCCN(CCC)CC(=O)[C@@H](C#N)c1nc(-c2ccc(Br)cc2)cs1 3171459 WHHAGMXMYXCKGS-MRXNPFEDSA-N 420.376 4.871 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1cc2ccccc2o1 6479519 AJWYMDGJTVGYDL-UHFFFAOYSA-N 404.495 4.917 30 40 HJEB CC(C)CNC(=O)[C@@H](C)Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N 7040308 GACFQPQKFIKNEL-LLVKDONJSA-N 413.490 4.953 30 40 HJEB C#CCOc1c(Br)cc(/C=N/NCc2ccccc2Cl)cc1OCC 8811946 FAQCGJRKDXIGLM-WSDLNYQXSA-N 421.722 4.637 30 40 HJEB C=CCc1cc(CN2[C@H]3CC[C@@H]2CC(O)(c2ccc(F)cc2)C3)cc(OC)c1OC 12345720 UXUCGNUHFAVIIJ-OFFJZUQKSA-N 411.517 4.586 30 40 HJEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 19228303 LVVKKFMLBJMMEV-HSZRJFAPSA-N 417.505 4.740 30 40 HJEB Cc1ccc(/N=C2/S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1C 57999371 WQMUNXGSFZVVJJ-LRWZUSMTSA-N 401.919 4.547 30 40 HJEB CC/N=C1\S/C(=C\c2ccc(OCc3cccc(F)c3)c(OC)c2)C(=O)N1CC 59105271 LUKRLJVTATUEGR-AQWOHROKSA-N 414.502 4.725 30 40 HJEB C=CCc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(OCC)c1OCc1ccccc1 408929518 KMASIMWJJXZPRS-KWZOLKRCSA-N 422.550 4.925 30 40 HJEB CCOc1cc(/C=N\Nc2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1 409005649 GBOOJKZRNUNXBP-XYGWBWBKSA-N 403.482 4.857 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc([N+](=O)[O-])cc1Cl 409401652 BQDDJCCEJKOCPM-UHFFFAOYSA-N 404.813 4.507 30 40 HJEB CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccccc2Cl)c(C#N)c1C 995277 MQYJPIQZBPTUMU-ZHACJKMWSA-N 401.919 4.716 30 40 HJEB CCCCCCCCOC(=O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 2027563 WXQCUFZHGUFXMB-UHFFFAOYSA-N 424.453 4.913 30 40 HJEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 5465543 PSYJGKPPVBOWDD-NRFANRHFSA-N 421.928 4.978 30 40 HJEB CCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc(Br)c1OC 13135438 KCXYVKNJEYAZBS-GQCTYLIASA-N 419.271 4.524 30 40 HJEB C#CCOc1cccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c1 15107141 LUNHFAPRYRMDAQ-KRWDZBQOSA-N 403.459 4.599 30 40 HJEB Cc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(Cl)cc3C)C(=O)N2C)cc1C 54979081 HMNPPDKAVNRTRV-MLSMKVKPSA-N 415.946 4.855 30 40 HJEB C=CCC(C(=O)Nc1ccc(OCCOC)nc1)(c1ccccc1)c1ccccc1 225935662 DGIKZTBRXNTWPB-UHFFFAOYSA-N 402.494 4.608 30 40 HJEB COC(=O)c1cccc(/N=C/c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)c1C 408544156 VFFUMPUUYJINEN-BRJLIKDPSA-N 416.433 4.826 30 40 HJEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCC(C)C 409030777 HUWXOEDJQAGKAC-GYRAYZOKSA-N 404.326 4.834 30 40 HJEB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccccc4C#N)cc3)C2=O)cc1 409245273 QCSFYSCJQHIKQF-ZVHZXABRSA-N 423.472 4.539 30 40 HJEB Cc1c(/C=N/Nc2ccc(Cl)c(Cl)c2)c(=O)n2c([nH]c3ccccc32)c1C#N 1505840516 KBEFHMQNOPFBAS-YSURURNPSA-N 410.264 4.714 30 40 HJEB Cc1ccc(C(=O)COC(=O)c2cccc(Oc3cccc(C#N)c3C#N)c2)cc1C 991242 BWBXKELREYYLIA-UHFFFAOYSA-N 410.429 4.879 30 40 HJEB CCOc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nc3ccccc32)cc1 2622660 QRMHRADKEJTOII-HSZRJFAPSA-N 422.554 4.571 30 40 HJEB C=CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S 3044189 PURNKNPSISNLQD-DHDCSXOGSA-N 406.872 4.895 30 40 HJEB COc1ccc([C@@H]2CC(=O)N(c3ccc(C)cc3)C3=C2C(=O)CCC3)c(OC)c1OC 4944916 RAMUVEFTFPDPAL-SFHVURJKSA-N 421.493 4.548 30 40 HJEB CCCCN1C(=O)/C(=N\N=C(\C(=O)c2ccccc2)c2ccccc2)c2ccccc21 6566610 BABXOYIREDLLEN-YFMKTMAWSA-N 409.489 4.910 30 40 HJEB COc1ccc(Cn2c(SCc3cccc(C#N)c3)nc3ccccc3c2=O)cc1 7536644 MYCGCCOZYZLGLM-UHFFFAOYSA-N 413.502 4.617 30 40 HJEB Cc1cccc(/N=C(\S)N(CCN(C)C)Cc2cc3cccc(C)c3nc2O)c1 8686775 TYVAQNSYKMAOLI-UHFFFAOYSA-N 408.571 4.538 30 40 HJEB COc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)C(C)C)ccc2C1=O 9420516 WCEZJBPRDIEEFP-NVMNQCDNSA-N 417.255 4.635 30 40 HJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(CC)c2ccccc2)c1 12798089 FNMVCMZGBOLKKL-UHFFFAOYSA-N 420.534 4.735 30 40 HJEB COc1ccccc1/C=C1\Oc2cc(OC(=O)c3ccccc3OC)ccc2C1=O 12859629 RLNABECDFHRTIU-XKZIYDEJSA-N 402.402 4.539 30 40 HJEB biogenic O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc(C(F)(F)F)cc1)n1ncnc1N2 18200331 PZBNMQIIRYNZPM-SGTLLEGYSA-N 416.428 4.774 30 40 HJEB COC(=O)c1sccc1/N=C(\O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 2747135 XVCHUVFWIVUAPP-UHFFFAOYSA-N 403.222 4.591 30 40 HJEB CCOc1cc(Cl)cc(/C=N/CCCNc2ccc([N+](=O)[O-])cc2Cl)c1O 6656377 CUMQBAFEBQOTCC-SRZZPIQSSA-N 412.273 4.927 30 40 HJEB COC(=O)c1ccc(COC(=O)c2ccccc2Sc2ccccc2C#N)cc1 7141114 VACVPKTVNYPEDB-UHFFFAOYSA-N 403.459 4.853 30 40 HJEB CCOc1ccc([C@@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3nc(C)nn32)cc1 8559217 MGZOPKKARNUDBS-YADARESESA-N 414.509 4.709 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 13003417 HGVPMZLIOQWIRY-HXUWFJFHSA-N 420.465 4.965 30 40 HJEB O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 13080687 UMTCOFNTSXWULO-FQEVSTJZSA-N 418.380 4.517 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1C(F)(F)F 19314519 ADRLFQYAAGFRPK-GOSISDBHSA-N 407.432 4.873 30 40 HJEB C=CCOc1c(Br)cc(/C=N/NCc2ccccc2OC)cc1OCC 20763322 MGJOUIVEIZLWOI-LPYMAVHISA-N 419.319 4.545 30 40 HJEB CCCCCCN(CCC#N)CCOCCOCCN(CCC#N)CCCCCC 55107254 JAOCIEFQIDYENQ-UHFFFAOYSA-N 422.658 4.612 30 40 HJEB C=CCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 103718382 CNJCHYKJJMRZFN-ZDUSSCGKSA-N 405.281 4.550 30 40 HJEB CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OC)c(OC)c2)C2=C1CCCC2=O 408927939 YRAAJMGPWZNENF-UHFFFAOYSA-N 415.917 4.791 30 40 HJEB O=[N+]([O-])c1cc(/C=N/N(c2ccccc2)c2ccccc2)ccc1N1CCOCC1 409009252 CKUKGIMVDSBPSP-HKOYGPOVSA-N 402.454 4.604 30 40 HJEB CCCCn1cc(CN2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)c(C)n1 585294469 GDAQTVWYWCMCLM-FQEVSTJZSA-N 421.574 4.796 30 40 HJEB CCOc1ccc2nc(SCC(=O)N3c4ccccc4C[C@H]3C)c(C#N)cc2c1 1354814 CEYNCKSWZJYJGE-OAHLLOKOSA-N 403.507 4.575 30 40 HJEB CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(O)=NC2(C(F)(F)F)C(F)(F)F 2413133 MQCVKVHNPBBHAX-UHFFFAOYSA-N 420.353 4.923 30 40 HJEB N#CCSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1 3272597 OHMUOZVLHKJZGX-UHFFFAOYSA-N 409.565 4.844 30 40 HJEB N#CC(C#N)=c1ccc2c(c1)N1C3=C(CCCC3)[C@H](c3ccccc3)[C@H]3CCCC[C@@]31N=2 4765315 GCAYKRDFPMWOOZ-UIUQJESISA-N 418.544 4.836 30 40 HJEB COc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1 7597611 XHUHYDLSMASGAQ-OAHLLOKOSA-N 417.421 4.548 30 40 HJEB C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc3c(c2)CCC3)cc1OC 8343359 AQLLPKKBRUMPSY-HSZRJFAPSA-N 421.537 4.570 30 40 HJEB COc1cc(/C=C/c2nc(C#N)c(NCc3ccc(C)cc3)o2)cc(OC)c1OC 8550095 XABCQGYSVWBUFJ-MDZDMXLPSA-N 405.454 4.663 30 40 HJEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1 13682433 KZQAPDKJFHZTHW-AOMKIAJQSA-N 402.450 4.655 30 40 HJEB CCCN1C(=O)/C(=C\c2ccc(OCC(=O)OCC)cc2)S/C1=N\c1ccccc1 15945172 MEWJCBZYEHVZHJ-MIIQOVFOSA-N 424.522 4.643 30 40 HJEB C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)[C@H]2C[C@@H]2C)C1 19463004 JMRDCEVBDVHRSG-HMHJJOSWSA-N 422.594 4.525 30 40 HJEB CN1C(=O)/C(=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c2ccccc21 100259688 SOXLRZVBMFWGKR-GPIXMANTSA-N 411.486 4.842 30 40 HJEB CC1=C(c2ccc(NN=C3C(=O)CCCC3=O)cc2)C(=O)[C@H](c2ccccc2)[C@@H]1C 1554503591 ORBQGSCVJJVFIN-QRQCRPRQSA-N 400.478 4.553 30 40 HJEB CC1=C(C(=O)c2ccccc2)[C@@H](c2ccc3c(c2)OCO3)n2c(nc3ccccc32)N1 4629091 JMKHMADLNUTQEP-HSZRJFAPSA-N 409.445 4.937 30 40 HJEB CCCC(=O)C1=C(c2ccc3c(c2)CCCC3)N(C(=O)CCC)n2c(C)nnc2S1 5223753 AGDZAJRCQZFINN-UHFFFAOYSA-N 424.570 4.574 30 40 HJEB COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C)N(C)CC3)OCO2 33918686 PXGZVCMWRIZPLL-GUKSKWGUSA-N 411.542 4.851 30 40 HJEB biogenic C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)[C@@H]2C[C@@H]2C)CC1 257341812 ZMBSEVAUDJJVNR-GHTZIAJQSA-N 422.594 4.525 30 40 HJEB N#Cc1cccc(N2CC[C@@]3(CN(C(=O)c4cccc(Cl)c4)CCC3(F)F)C2)c1 2055803614 XTOSZDYCCWUZRR-NRFANRHFSA-N 415.871 4.590 30 40 HJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C)o3)sc2c1 796065 ONXQWSOZKQQZHI-GOSISDBHSA-N 420.446 4.882 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(CCCC)cc2)nnc1-c1cccnc1 2396357 YZJJYZJCLPLJIZ-UHFFFAOYSA-N 407.543 4.600 30 40 HJEB COc1ccc(OC)c(/C=C/C(=O)N2CCCS/C2=N\c2ccc(C(C)=O)cc2)c1 3334337 GKSUJIXPECAZEY-WTFPDWSBSA-N 424.522 4.573 30 40 HJEB C=CCOc1cccc(/C=C2\C(=O)N(c3cccc(Cl)c3)C(C)=C2C(=O)OC)c1 58883922 YONQISCENJUKHX-MOSHPQCFSA-N 409.869 4.782 30 40 HJEB Cc1cc(C)n(-c2ccc(CCC(=O)N3CCC(C#N)(c4ccccc4)CC3)cc2)n1 225605659 KQYDPZSGKKPUIT-UHFFFAOYSA-N 412.537 4.506 30 40 HJEB C[C@H](Oc1cccc(Br)c1)C(=O)Nc1sc2c(c1C#N)CCCC2 954558 LUFRGJLKEAZLTI-NSHDSACASA-N 405.317 4.667 30 40 HJEB C=CCn1c(SCC(=O)c2cc3ccccc3o2)nc2sc(C)c(C)c2c1=O 3446410 GNJZAARSCTUKLT-UHFFFAOYSA-N 410.520 4.982 30 40 HJEB N#CC1(C#N)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1cc2c(cc1Cl)OCO2 4454753 VQSHQDMGUYGNCL-AWYXINNRSA-N 408.885 4.601 30 40 HJEB COc1cc2c(cc1OC)/C(=C/C(=O)CCCOc1ccc(Cl)c(C)c1)NCC2 5427336 ZPILLERUNYSWCQ-BKUYFWCQSA-N 415.917 4.581 30 40 HJEB COc1ccc(OCc2ccc(-c3nc(C#N)c(N4C[C@@H](C)C[C@@H](C)C4)o3)o2)cc1 12418951 XMIAOZLSCQAYLD-IYBDPMFKSA-N 407.470 4.876 30 40 HJEB CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(Cl)cc1C(=O)c1ccccc1 13563325 DMQRJIPAHALPBU-QLYXXIJNSA-N 416.868 4.762 30 40 HJEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)SC1=S 26608544 XEJOOGYHBQLBDN-MOSHPQCFSA-N 411.548 4.970 30 40 HJEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1O[C@@H](C)CC 409031541 HFHRMBFTISILIK-VOBWUGTDSA-N 404.326 4.977 30 40 HJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nnc1-c1cccnc1 5025968 LEWMAWXZPPRZLM-UHFFFAOYSA-N 413.934 4.527 30 40 HJEB Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]3CCCC[C@@H]32)n(Cc2cccs2)c1C 8314519 BSOXWLWYVMBUAA-RXVVDRJESA-N 410.587 4.680 30 40 HJEB COc1cc(/C=N\c2cc(C(=O)O)ccc2C)ccc1OCc1cccc(C(=O)O)c1 15229916 WBEZUUPFCVIVGQ-MXAYSNPKSA-N 419.433 4.730 30 40 HJEB N#C[C@@](/C=C/c1ccccc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 20365316 CBERVMWYNWKPAH-GHOSXJJBSA-N 407.823 4.518 30 40 HJEB C=CCn1c(SCc2nc3ccccc3n2C(F)F)nc2sccc2c1=O 24989823 RDKQHNWENKMQIL-UHFFFAOYSA-N 404.467 4.681 30 40 HJEB N#Cc1c(OCc2cccc(Cl)c2)nn(Cc2ccc(Cl)c(Cl)c2)c1N 225847164 RUCBPFXKWQHPFF-UHFFFAOYSA-N 407.688 4.924 30 40 HJEB CCOc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1 409295895 GIXIZCBQHWCAHC-UHFFFAOYSA-N 414.303 4.563 30 40 HJEB O=S(=O)(Nc1cccc(/C(O)=N/Cc2ccc(F)cc2)c1)c1ccc(Cl)cc1 2938444 FPEUOKGBTZFFIP-UHFFFAOYSA-N 418.877 4.785 30 40 HJEB C=CCNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 3361996 SQYNFFPIDSNQRM-UHFFFAOYSA-N 406.555 4.626 30 40 HJEB CCCCCCCCCOc1ccc([C@]2(C)SC(NC(C)=O)=NN2C(C)=O)cc1 8448099 SYGWXJIYWCSQRQ-QFIPXVFZSA-N 419.591 4.991 30 40 HJEB Oc1c(Br)cc(/C=N/NCc2ccccc2Cl)cc1Br 8811308 YKZDYNJYVHMAKS-CNHKJKLMSA-N 418.516 4.694 30 40 HJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(Cl)c1 9846300 GECMFUZDSTTYJZ-BJUXRVGASA-N 417.893 4.625 30 40 HJEB Cc1cc(-c2cc(C(=O)Oc3ccc(C#N)cc3)c3cnn(C(C)C)c3n2)c(C)o1 11327125 QNHQXZYRBXBRQY-UHFFFAOYSA-N 400.438 4.980 30 40 HJEB C=CCOc1cccc(/C=C2\C(=O)N(c3ccc(C)cc3)C(C)=C2C(=O)OCC)c1 13800032 WIWRVLXQJQDEQO-JWGURIENSA-N 403.478 4.827 30 40 HJEB O=C1C[C@H](Nc2ccccc2Br)C=C1Nc1ccccc1Br 16450451 WMNUBHZUIMWRTK-LLVKDONJSA-N 422.120 4.961 30 40 HJEB N#CCCSc1ccccc1NC(=O)Cn1c(SC(F)F)nc2ccccc21 95953600 RYKVLRWERFJLMK-UHFFFAOYSA-N 418.494 4.995 30 40 HJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC(C)C)cc1 101329512 CBPSBXKFIYDUBV-GNOCETLISA-N 420.509 4.705 30 40 HJEB N#Cc1ccc(Oc2ccccc2N2C(=O)c3ccc(Br)cc3C2=O)cc1 708384 OVBUIOVHRHKKNR-UHFFFAOYSA-N 419.234 4.914 30 40 HJEB CCOC(=O)CSc1nc2c(c(-c3ccc(F)cc3)c1C#N)C(=O)CC(C)(C)C2 3073441 XDOFBXQMXULOET-UHFFFAOYSA-N 412.486 4.570 30 40 HJEB C=CCN1C[C@H](c2nc3ccccc3n2CCCCOc2ccccc2C)CC1=O 4910512 NDQLPMJPPAYDHQ-HXUWFJFHSA-N 403.526 4.706 30 40 HJEB C#CCOc1ccc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 6960586 BNCQBBRHLPQUQZ-LJQANCHMSA-N 415.898 4.562 30 40 HJEB Cc1ccc(CN2c3ccsc3C(=O)/C(=C/Nc3ccccc3C)S2(=O)=O)cc1 20575665 ADZYYVCVPLTAEI-MOSHPQCFSA-N 424.547 4.851 30 40 HJEB C=CCN1C(=O)/C(=C/c2c(-c3ccccc3)nc3sc(C4CC4)nn23)SC1=S 41074235 ABQXZMIFMNYBLK-PTNGSMBKSA-N 424.576 4.722 30 40 HJEB COc1cccc(/N=C(\O)CN(C)[C@H](C)/C(O)=N/c2cc(Cl)ccc2OC)c1 82050021 XSRNWZDKZLKZGH-CYBMUJFWSA-N 405.882 4.554 30 40 HJEB CCC(=O)C1=C(NCCc2c(C)[nH]c3ccccc23)C[C@@H](c2ccccc2)CC1=O 100139586 UJNPQBGKOFDCAO-LJQANCHMSA-N 400.522 4.988 30 40 HJEB CCOC(=O)c1ccccc1-n1c(C)cc(/C=N/Nc2nc3ccccc3n2C)c1C 408670977 YQEXJXPKCZYWQZ-MFKUBSTISA-N 415.497 4.604 30 40 HJEB C#CCOc1c(I)cc(/C=N/c2ccccc2C)cc1OCC 409212265 PGDOWZBJHYJKLH-FYJGNVAPSA-N 419.262 4.761 30 40 HJEB COc1ccc([C@@H]2C3=C(CCCC3=O)N=C3C2=C(O)c2ccccc23)c(OC)c1OC 809875 RGIGOBVNAQFZLT-LJQANCHMSA-N 417.461 4.589 30 40 HJEB O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1Cl)n1nc(-c3cccnc3)nc1N2 944334 JMYCKWKHRGOOJO-SFHVURJKSA-N 412.280 4.669 30 40 HJEB C#CCOc1c(Cl)cc(C=C2C(=O)c3ccccc3C2=O)cc1Br 2123475 UQPYWJGCXXEDLX-UHFFFAOYSA-N 401.643 4.577 30 40 HJEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 2419647 WZWKPTRMNIGQQN-SRZZPIQSSA-N 409.294 4.874 30 40 HJEB C=CCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1 4062286 INTJDODVJHXWLB-UHFFFAOYSA-N 414.943 4.624 30 40 HJEB CN(C)c1ccc(C(CC=O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1 4869620 PAGNAQQTRYGOTB-UHFFFAOYSA-N 415.581 4.808 30 40 HJEB CCCCOc1ccc(/C=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 4980171 PTFQOKDSXBJIRI-JJIBRWJFSA-N 409.511 4.812 30 40 HJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 6455932 AYAINOBAASBJDL-UHFFFAOYSA-N 412.946 4.748 30 40 HJEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cccc(C)c1 13306175 ASBYQCSXRPSNQQ-QHQVFXOCSA-N 411.552 4.998 30 40 HJEB CCSC1(SCC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(Cl)cc3Cl)[C@@]12C#N 19874881 OVSGKQRQAHUQGO-NUEKZKHPSA-N 411.383 4.641 30 40 HJEB O=c1c2c3c(sc2ncn1/N=C/c1cccc(OCc2ccccc2)c1)CCCC3 57605393 XEEPDLVWLUFLOF-VULFUBBASA-N 415.518 4.798 30 40 HJEB Cc1[nH]c(-c2cccc(C(F)(F)F)c2)nc1C(=O)OCc1cc(C#N)ccc1F 89547877 AIOBMNBZDOBFPI-UHFFFAOYSA-N 403.335 4.772 30 40 HJEB O=C(COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1)Nc1ccccc1Cl 408575978 PMEZITSPHOEYSS-UHFFFAOYSA-N 417.848 4.820 30 40 HJEB CCN1C(=O)/C(=C\c2ccc(OC)c([N+](=O)[O-])c2)S/C1=N\c1c(C)cccc1C 408906377 IYPGTXHXYSOARV-WBCKRXDOSA-N 411.483 4.844 30 40 HJEB N#Cc1c(-c2ccccc2)nc(SCc2ccccc2Cl)nc1N1CCOCC1 1383234 UQJOFIHNNJJQBL-UHFFFAOYSA-N 422.941 4.798 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)no1 5800481 MMDJUAMHDDYLIK-GOSISDBHSA-N 412.804 4.558 30 40 HJEB COc1ccc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c(C#N)cc2c1 6176799 BTXJENNXXIEQPL-UHFFFAOYSA-N 417.412 4.865 30 40 HJEB COc1ccc(-c2c(C#N)c(SCC(C)=O)nc3c2Cc2ccccc2-3)cc1OC 8657436 KWKTUJBKRQKANP-UHFFFAOYSA-N 416.502 4.890 30 40 HJEB COc1ccc(OC)c([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3onc(C)c32)c1 9482082 KYFDNVNWBPHYJY-HJPURHCSSA-N 416.477 4.958 30 40 HJEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cccc(C)c1 14117833 PZEDOBGBATWHFT-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB CCOc1cc(C#N)ccc1OCC(=O)Nc1nc(-c2cc(C)sc2C)cs1 16708479 YTUIMUZGZXDCMV-UHFFFAOYSA-N 413.524 4.776 30 40 HJEB Cc1ccc(-c2nn(CN(Cc3ccc(C#N)cc3)CC(F)(F)F)c(=S)[nH]2)cc1 36395527 GKSZCUQRELLMSJ-UHFFFAOYSA-N 417.460 4.810 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2Cl)cc1 102507757 FLJYAFNKUGPIJR-NHFXJNLRSA-N 407.853 4.863 30 40 HJEB CCOC#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 123444966 NVZIONCOHRROKP-GGEJKPOYSA-N 402.575 4.689 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1)C2=O)c1ccc2c(c1)OCO2 2421458 WQRTXYMVZHQPQX-NKVSQWTQSA-N 420.804 4.904 30 40 HJEB CC(=O)S[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 4475348 LXMSZDCAJNLERA-KVXIHFSQSA-N 416.583 4.852 30 40 HJEB in-vitro Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N/Nc1cccc(C(=O)O)c1 8690358 MBANIHBUPRBSDA-YSURURNPSA-N 422.794 4.997 30 40 HJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 17917080 VOMDHQFFUWKRIU-JOCHJYFZSA-N 421.537 4.907 30 40 HJEB Oc1ccccc1/C=N\CC[C@H](S)CC[C@H](S)CC/N=C/c1ccccc1O 18115029 IXZLLZFKFPNVAK-GZWQUEPWSA-N 416.612 4.793 30 40 HJEB C=CCOc1ccc(/C=C2/SC(=S)N(c3ccc(C)c(C(=O)O)c3)C2=O)cc1 35648523 HZXYTSQJAWJRHR-WOJGMQOQSA-N 411.504 4.664 30 40 HJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(O)c(Cl)c2)C1=O 408995279 BHULGGNDKYDQMG-WJDWOHSUSA-N 401.871 4.589 30 40 HJEB Cc1ccc(NC(=O)COc2cccc(/C=N\Nc3ccc([N+](=O)[O-])cc3)c2)cc1C 409006704 KFHWGELEEJFIKF-OYKKKHCWSA-N 418.453 4.675 30 40 HJEB N#Cc1ccnc(Nc2nc([C@@H]3CCCCN3CCOCc3ccccc3)cs2)c1 585295115 MCWGAPWSSMQFHP-NRFANRHFSA-N 419.554 4.897 30 40 HJEB CC(C)OC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCCC2 2217907 BMRBXVACDWAPEV-UHFFFAOYSA-N 414.552 4.563 30 40 HJEB N#Cc1cnn(-c2nc(SCc3ccccc3)nc3sc4c(c23)CCCC4)c1N 2379015 PKIGTTWOEPTJSJ-UHFFFAOYSA-N 418.551 4.502 30 40 HJEB aggregator C=CCSC1=NC(C)(C)C[C@]2(C[C@H](c3cccs3)c3ccc(O)c(O)c3O2)N1 4686002 BQGTWXZGCDNFAW-LHSJRXKWSA-N 416.568 4.817 30 40 HJEB CCc1cc(SCC(=O)N2[C@H](C)CCC[C@H]2C)n2c(nc3ccccc32)c1C#N 6649015 MUIZPTCSSDRMMR-HZPDHXFCSA-N 406.555 4.803 30 40 HJEB C[C@@H](Sc1nc(-c2ccccc2)n[nH]1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9908762 XNMIWHUETXHAOI-CYBMUJFWSA-N 423.567 4.793 30 40 HJEB CCOc1cc(/C=C\c2onc(C)c2[N+](=O)[O-])ccc1OCc1ccccc1C#N 408541429 COZZWYSAFRZWPV-LUAWRHEFSA-N 405.410 4.911 30 40 HJEB Brc1ccc2nc(-c3ccco3)c(/N=C/c3ccc4c(c3)OCO4)n2c1 408721315 OPUPPDVYILOGCA-ZVBGSRNCSA-N 410.227 4.836 30 40 HJEB N#Cc1c(/N=C/c2ccc(Br)c([N+](=O)[O-])c2)sc2c1C1CCN2CC1 409200595 IMYDZHCKWWOBDJ-AWQFTUOYSA-N 417.288 4.738 30 40 HJEB C=C(C)COc1ccc(-c2c3cnn(C)c3nc3c2oc2cc(O)cc(O)c23)cc1 524731280 REOJINSKJFBDBK-UHFFFAOYSA-N 401.422 4.901 30 40 HJEB biogenic Cc1nc(N[C@H]2CCc3cc(C#N)ccc32)cc(N[C@H]2CCc3cc(C#N)ccc32)n1 618693768 OXQDBCYTLVOGSI-GOTSBHOMSA-N 406.493 4.727 30 40 HJEB C[C@H](NC(=O)N1Cc2ccccc2NC(=O)[C@H]1C)c1ccc(-c2cccc(C#N)c2)cc1 1686077143 MMCVDMQXZURYCW-ZWKOTPCHSA-N 424.504 4.839 30 40 HJEB C=CCc1cccc2cc(C(=O)NCCc3c(C)[nH]c4c(Cl)cccc34)c(=O)oc12 1080867 JWNNDIOKQWTVGF-UHFFFAOYSA-N 420.896 4.937 30 40 HJEB CCOc1cccc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)c1O 4837054 BYCIVERVFLOQGF-FSJBWODESA-N 416.543 4.546 30 40 HJEB CCC[C@H]1CCc2c(sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)O)c2C#N)C1 6936827 IXYYTIRVSISIQX-UAGQMJEPSA-N 400.544 4.910 30 40 HJEB N#Cc1ccccc1-c1ccccc1C(=O)NCc1cc(Cl)c2c(c1)OCCCO2 8266538 DHTYNYMNXYKRSA-UHFFFAOYSA-N 418.880 4.970 30 40 HJEB O=C1[C@H](/C=N/Cc2cccs2)C(C(F)(F)F)=NN1c1nc2ccccc2s1 12360447 LNZKMAKLQPPYHY-CPOBKIPGSA-N 408.430 4.510 30 40 HJEB Cc1nn(-c2ccccc2C(=O)O)c2c1[C@H](c1ccsc1)C1=C(CCCC1=O)N2 18199204 WDKPGNZPNLXBTO-IBGZPJMESA-N 405.479 4.505 30 40 HJEB Cc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)c(C)c1 20575627 YTQPZQDGKPWJPX-MOSHPQCFSA-N 424.547 4.851 30 40 HJEB C=CCn1c(S[C@H](C)c2nc(C(C)(C)C)no2)nc2ccc(Cl)cc2c1=O 24770411 IZFHVVCIYBDIRW-LLVKDONJSA-N 404.923 4.770 30 40 HJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@H]32)cc1OC 96488897 UCJIQKLZPHMZRU-GMAHTHKFSA-N 415.489 4.746 30 40 HJEB COc1cccc(/C=N\CCCCCC/N=C/c2cccc(OC)c2OC)c1OC 104063689 SRVKBWLWOPVOCC-WTHRLWDASA-N 412.530 4.819 30 40 HJEB C#CCOC(=O)c1ccc(OCc2ccc(Br)cc2)c(Br)c1 226328865 UZJFAACRUALAAO-UHFFFAOYSA-N 424.088 4.581 30 40 HJEB COC(=O)c1ccc(Cl)c(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)c1 408914507 QEUCICFPQMTACJ-UHFFFAOYSA-N 419.864 4.997 30 40 HJEB Cn1cccc1/C=C1\SC(=Nc2ccccc2)N(Cc2ccc(C(=O)O)cc2)C1=O 409094885 GLKSVNSQCQPAPQ-KWKLDLJFSA-N 417.490 4.528 30 40 HJEB CCCCCCCCCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21 2319518 GXRCZNUMISGUBY-UHFFFAOYSA-N 408.502 4.500 30 40 HJEB CCCCn1nc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c2ccccc2c1=O 3412209 CCHZZWRZMBTNEH-AWEZNQCLSA-N 420.538 4.507 30 40 HJEB COc1ccc(C)cc1NC(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12 4269974 OIXHAMQDSIDRPE-UHFFFAOYSA-N 416.506 4.715 30 40 HJEB C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c1C 4287324 MKXRPPCCPKBWFV-UHFFFAOYSA-N 400.935 4.715 30 40 HJEB N#Cc1ccc(-c2ccc(/C=C3/NC(=O)N(Cc4ccccc4Cl)C3=O)o2)cc1 4545297 ZPEGLLNZPACCBI-YBFXNURJSA-N 403.825 4.565 30 40 HJEB CCOc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N/c1ccc2c(c1)OCCO2 4740382 CZLDHTOXTGDBIO-RJGFPMBASA-N 406.482 4.610 30 40 HJEB CN(C)C(=O)COc1ccc(C(=O)/C=C/c2cccc(OCc3ccccc3)c2)cc1 5127697 ATVIWSVFUIOJAH-LFIBNONCSA-N 415.489 4.629 30 40 HJEB C[C@@H](Sc1nn(-c2ccc(F)cc2)c(=S)s1)C(=O)Nc1cccc(C#N)c1 9336076 FMRRLAQTRXAYAN-LLVKDONJSA-N 416.528 4.793 30 40 HJEB C[C@@H]1CN(c2oc(-c3ccc(COc4ccc(Cl)cc4)o3)nc2C#N)C[C@@H](C)O1 12418898 SEMHRJDSIHDTMZ-ZIAGYGMSSA-N 413.861 4.652 30 40 HJEB CC(=O)[C@@H]1[C@H](c2ccc(Cl)c(Cl)c2)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N12 13471507 AKYFQVUHKRLVQW-PCCBWWKXSA-N 408.288 4.984 30 40 HJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3CCc4ccccc4C3)c2C#N)C1 14217383 KTZYNVFSUKVKKK-GOSISDBHSA-N 407.583 4.768 30 40 HJEB O=C1CCCC2=C1[C@@H](c1ccccc1Cl)n1nc(SCc3ccccn3)nc1N2 18198866 UYDSFBXBIQMNCC-LJQANCHMSA-N 423.929 4.641 30 40 HJEB CCOc1cc(/C=N/NCc2ccccc2OC)ccc1OCc1ccc(F)cc1 20763182 FQZAIFHYYMOVSH-CVKSISIWSA-N 408.473 4.936 30 40 HJEB CN1N=C(c2ccc(Br)cc2)/C(=N/Nc2cccc(C(F)(F)F)c2)C1=N 25176554 KBGCQQZFEXNQIB-QUDMKMGUSA-N 424.224 4.563 30 40 HJEB CC[C@@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@@H]4[C@@H]5CC[C@H](O5)[C@@H]4C3=O)c2C#N)cc1 101028192 OJTVFWALLWSIAH-CTODKZQXSA-N 420.534 4.776 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccccc2F)cc1 102878270 JWBLHVUGCHVSGA-JBCNATCCSA-N 405.400 4.900 30 40 HJEB COC(=O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 408736810 IIAFVOMJQMJZJC-NFCNUSAFSA-N 417.421 4.539 30 40 HJEB O=C(O)c1cccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2)c1 408931471 MDGYGDHQFSRVIJ-YZSQISJMSA-N 416.477 4.551 30 40 HJEB OC1(C#Cc2ccccc2)c2ccccc2C(O)(C#Cc2ccccc2)c2ccccc21 1564300 QLNUHXMKEJWHAP-UHFFFAOYSA-N 412.488 4.575 30 40 HJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc2ccccc12 5045119 BEOWWPIESQXMEI-HSZRJFAPSA-N 415.489 4.763 30 40 HJEB CC(C)C(=O)Nc1ccc(N[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 12606678 JWFSWUYQISVWQK-OAHLLOKOSA-N 424.570 4.922 30 40 HJEB CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12 59433456 CLYUPQQTYBSGMO-ZCOIRKDISA-N 404.469 4.519 30 40 HJEB COc1ccc(/C=C2/COc3ccc(Br)cc3C2=O)cc1OC(F)F 96973238 JNGFGIKXRPESEJ-WDZFZDKYSA-N 411.198 4.718 30 40 HJEB CCCCCCC[C@]1(C)NC(=O)N(Nc2ncnc3sc4c(c23)CCCC4)C1=O 102365667 CJOIEPBMZVOZHC-NRFANRHFSA-N 415.563 4.568 30 40 HJEB C/N=C1/S/C(=C\c2cc(C)n(-c3ccc(Br)cc3F)c2C)C(=O)N1C 408855436 FARKGJYZDNTOJG-ZMGJGUIFSA-N 422.323 4.528 30 40 HJEB CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc([N+](=O)[O-])cc2)C2=C1CC(C)(C)CC2=O 409199520 DWQSFXNZNPWJTM-UHFFFAOYSA-N 408.498 4.910 30 40 HJEB COc1ccccc1/C=N/N=c1/scc(-c2cccc(O)c2)n1-c1ccccc1 3768222 WSALOHNPUXTMOL-CFXKOLAESA-N 401.491 4.855 30 40 HJEB CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O 5164961 GBGVDCGNUSTAPV-TZQXVGBESA-N 407.249 4.940 30 40 HJEB CCCCc1ccc(C[C@@H]2S/C(=N/N=C/c3ccccc3OCCC)NC2=O)cc1 5546154 JNSUDHSPUQTGCJ-ALAMRGAJSA-N 423.582 4.982 30 40 HJEB Cc1cccc(C)c1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C 15018746 PPAFDDDKJDOZFD-WSDLNYQXSA-N 407.430 4.973 30 40 HJEB O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc(NC(=O)c2ccco2)cc1 32908471 UMUIVNUJIBCDGL-UHFFFAOYSA-N 407.429 4.579 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(F)cc1 102449868 XGHLIVCNSMBELZ-LJQANCHMSA-N 403.457 4.505 30 40 HJEB N#Cc1c(/N=C\c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)sc2c1CCCC2 113853336 FOYHGEDPBPHEAG-MYKKPKGFSA-N 420.446 4.906 30 40 HJEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223355445 OYGVNQWZKABRNW-AREMUKBSSA-N 412.533 4.692 30 40 HJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3cc(Cl)ccc3Cl)o1)[C@H]1C=C[C@H]2CC1 408728178 ITGHFQHBBVGWQQ-WGDOVBHHSA-N 415.276 4.785 30 40 HJEB C=CCn1c(C)c(/C=C2\SC(=Nc3ccc([N+](=O)[O-])cc3)NC2=O)c2ccccc21 408816917 WUTCTNNNSBQWAX-MOSHPQCFSA-N 418.478 4.936 30 40 HJEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1ccc2c(c1)OCO2 409065243 IKXHXNIKNGHXBW-YCPBAFNGSA-N 402.376 4.683 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccc(F)cc1 2343030 XXZBQQVDEMFBSF-UHFFFAOYSA-N 420.872 4.794 30 40 HJEB COCCCn1c(C)cc(C(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)c1C 3430075 YZDQIMWWYBLVMU-UHFFFAOYSA-N 402.494 4.942 30 40 HJEB O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@@H](c1cccnc1)Nc1ccccc1N2 4079676 FYFUQHWHGLQJHZ-SSOJOUAXSA-N 411.461 4.790 30 40 HJEB COc1cc2c(cc1OC)C1=C[C@@H](c3ccc(F)cc3)C3=C(CCCC3=O)N1CC2 5482760 SOXDRHGPSXHPGU-IBGZPJMESA-N 405.469 4.846 30 40 HJEB COc1ccccc1NC(=O)COc1ccccc1/C=N/Nc1ccc(Cl)cc1 5918888 VJNBTNAWONGVQW-ZVHZXABRSA-N 409.873 4.812 30 40 HJEB COc1cc(CCC(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc(OC)c1OC 6076889 ZTVDQJCJYRQKCM-UHFFFAOYSA-N 417.461 4.789 30 40 HJEB CC(C)c1ccccc1-n1c(SC[C@@H](C#N)CCC#N)nnc1-c1cccnc1 7033380 OZZXEFMPAKEZET-QGZVFWFLSA-N 402.527 4.988 30 40 HJEB C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc3c(c2)CCC3)cc1OC 8343356 AQLLPKKBRUMPSY-QHCPKHFHSA-N 421.537 4.570 30 40 HJEB COc1cc(N/N=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)c(OC)cc1Cl 9404409 XVZFVYDIXNJUSV-MYYYXRDXSA-N 416.865 4.960 30 40 HJEB COc1ccc(OCc2ccc(-c3nc(C#N)c(N4C[C@@H](C)C[C@H](C)C4)o3)o2)cc1 12418949 XMIAOZLSCQAYLD-HOTGVXAUSA-N 407.470 4.876 30 40 HJEB Cc1cccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)c1C 13769243 VZKVTSJPEVKXDD-UHFFFAOYSA-O 415.344 4.951 30 40 HJEB COc1cc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1OCc1ccccc1C#N 16265901 NEMHPEQGRZDZJS-UHFFFAOYSA-N 417.490 4.728 30 40 HJEB COc1ccc(-c2csc(C3=C(N)N(c4ccc(C(C)C)cc4)CC3=O)n2)cc1 17966999 FHNNWHCSLYORSI-UHFFFAOYSA-N 405.523 4.659 30 40 HJEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 18254906 GUMBTKQSTVOQRO-WOJGMQOQSA-N 409.398 4.886 30 40 HJEB O=C1NC2=C(C(=O)c3ccccc32)[C@@H](c2cn(-c3ccccc3)nc2-c2cccs2)N1 28465839 LEEZQMJJWGMSRB-JOCHJYFZSA-N 424.485 4.562 30 40 HJEB CCOc1cccc2cc(-c3nc(-c4ccc(C)cc4)no3)/c(=N/OC(=O)CC)oc12 57354733 CFKKXKGEUJCHBV-RWEWTDSWSA-N 419.437 4.626 30 40 HJEB CCN1C(=O)/C(=C/c2ccc(OC)c(Cl)c2)S/C1=N/c1ccc(C(=O)O)cc1 100323072 VFHISDAXQUDPLL-XAEZOWLJSA-N 416.886 4.671 30 40 HJEB CCCCCCCc1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1CC 408560089 AJARVMYORZKYTL-UHFFFAOYSA-N 418.651 4.988 30 40 HJEB CCOc1cc(Br)c(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OCC 408593629 QRYZYOFZHFLZSO-RGVLZGJSSA-N 423.263 4.705 30 40 HJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1 876785 HDTKXVILWGVWHG-JOCHJYFZSA-N 422.912 4.955 30 40 HJEB COc1ccc(C2=NN([C@@H](C#N)c3ccc(O)c(OC)c3)[C@@H](c3ccccc3)C2)cc1 4618732 LXHJXMMJSVZGTP-PKTZIBPZSA-N 413.477 4.825 30 40 HJEB C=CCn1c(C)nnc1S[C@H](C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 7814538 UEHAUUQPBPEGJQ-SECBINFHSA-N 404.845 4.564 30 40 HJEB N#CCCn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nc2ccccc21 7942310 GSUMNMQORQBSOW-UHFFFAOYSA-N 404.417 4.700 30 40 HJEB Cc1ccc(S(=O)(=O)N2C(=O)[C@H](c3ccccc3)S/C2=N\c2ccccc2)cc1 13138845 PVEGYBSRGYOIOD-LPNGOHTBSA-N 422.531 4.688 30 40 HJEB Cc1occc1-c1nnc(S[C@H](C)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)o1 22132710 CUIXGKLFZMSDCZ-ONDHQXCVSA-N 409.511 4.999 30 40 HJEB CSc1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)c1 38653680 OZVMNRVGAUQAAS-UHFFFAOYSA-N 420.513 4.823 30 40 HJEB CCCCCCCCOc1ccc(/C=C2\C(=O)NC(=O)N(C(C)(C)C)C2=O)cc1 100902589 QQABXRTYCAQDNH-KNTRCKAVSA-N 400.519 4.686 30 40 HJEB COC(=O)c1cccc(Cn2cc(/C=N/c3ccc(C(=O)O)cc3)c3ccccc32)c1 408542699 NIARNNJUMLALFP-VULFUBBASA-N 412.445 4.925 30 40 HJEB COC(=O)c1ccccc1/N=C\c1ccc(OCc2ccc(C(=O)O)cc2)c(OC)c1 408966516 MZTMSPLRQYQHLT-QFEZKATASA-N 419.433 4.510 30 40 HJEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3Cl)c2C)C(C(=O)OC)=C1C 409009213 CAOJLSARMRHMIU-AQTBWJFISA-N 410.901 4.606 30 40 HJEB C=CCc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(OCC)c1OC 409032078 IEAMFGSPEGKMGV-OPVMPGTRSA-N 402.310 4.536 30 40 HJEB Cc1ccc2c(c1)C(=Nc1sc3c(c1C(=O)Nc1cccnc1)CCCC3)C(=O)N2 409115168 KQOMUBXEENHAHY-UHFFFAOYSA-N 416.506 4.656 30 40 HJEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12 2621407 GLOYRUIBXRPBBC-JOCHJYFZSA-N 408.502 4.582 30 40 HJEB N#Cc1ccc(CSc2nnc(-c3ccc(I)cc3)o2)cc1 9200421 AUUPWLNEIOWQSZ-UHFFFAOYSA-N 419.247 4.505 30 40 HJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 9375289 XPVCBLACBINRAV-GOSISDBHSA-N 420.292 4.608 30 40 HJEB COc1ccc2nc(NC(=O)CSc3nc4ccc(C)cc4cc3C#N)sc2c1 13503469 GKEWMMIYGBCOOJ-UHFFFAOYSA-N 420.519 4.764 30 40 HJEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 33682009 UBJKDGUDDXUTKP-LSFURLLWSA-N 400.306 4.529 30 40 HJEB Cc1cc(C)c2nc(SCC(=O)NCCc3c[nH]c4ccccc34)c(C#N)cc2c1 35289047 RIKCIPWHSNSLGI-UHFFFAOYSA-N 414.534 4.656 30 40 HJEB Cc1cccc(NC(=O)C[C@H]2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)c1 101650348 KPGZRFKDZOCIME-DPFXTCQJSA-N 422.337 4.892 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 102929082 PDXKKTUOAPRPFK-ZHHPLPSFSA-N 415.464 4.799 30 40 HJEB C=CCOc1c(/C=C2/SC(=S)N(c3ccccc3F)C2=O)cccc1OC 408535820 WXZFZQNNSCBYQE-SFQUDFHCSA-N 401.484 4.805 30 40 HJEB C#CCOc1c(/C=C2\Sc3ccccc3C2=O)cc(Br)cc1OC 408807689 DNBBBCZJXZDELR-YVLHZVERSA-N 401.281 4.799 30 40 HJEB CC(C)COc1ccccc1/C=C1/S/C(=N\c2cccc(C(=O)O)c2)N(C)C1=O 409055759 AWVGXSYTZYVBEH-FFXWWKDOSA-N 410.495 4.653 30 40 HJEB Cc1csc(N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)n1 409057364 LEIJVYXEBXMYNF-KEBDBYFISA-N 416.300 4.879 30 40 HJEB N#CCOc1ccccc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CCCC2 409090915 NPYXHNNJOKMKCM-WGARJPEWSA-N 419.506 4.803 30 40 HJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)cc1 409279718 INBZQIQLJLSLLZ-UHFFFAOYSA-N 404.695 4.818 30 40 HJEB Cc1c(C(=O)OCC(=O)N(CCC#N)c2ccccc2)oc2c1ccc1ccccc12 2635554 CTYJZSIPFIWHBS-UHFFFAOYSA-N 412.445 4.998 30 40 HJEB O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1cccnc1)Nc1ccccc1N2 4079729 FYFUQHWHGLQJHZ-GKVSMKOHSA-N 411.461 4.790 30 40 HJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc(C)ccc1C 5869423 IFANPJVVGIDSLA-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB CCOC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O 5967398 NPTLWOLMCKFESO-UCQKPKSFSA-N 400.430 4.912 30 40 HJEB COc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccccc2)cc1 12661035 QXWRWFOLMRDSIK-SKELBMGJSA-N 411.457 4.878 30 40 HJEB biogenic COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4OC)ccc3C2=O)cc1 12662200 GVOFRDPQIDLGIW-XKZIYDEJSA-N 402.402 4.539 30 40 HJEB biogenic Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)c1ccc(OCCCC(=O)O)cc1 13072057 DZTXDUGFKBDPCM-BUHFOSPRSA-N 424.884 4.974 30 40 HJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)cc2)cc1 21660437 WJSUDJIULZJKFK-GAJHUEQPSA-N 416.477 4.958 30 40 HJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C)cc1 24146853 DNEATTNGPOCJRH-QHCPKHFHSA-N 420.553 4.614 30 40 HJEB O=C(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)C12CCC(CC1)C2 102657694 HPYASNDODRGGOZ-LYBHJNIJSA-N 410.315 4.560 30 40 HJEB COCC/N=c1/scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(C)s1 103372065 GGJJMWSIXUJSEH-AXVKYWCBSA-N 423.510 4.617 30 40 HJEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCC(C)C 137782303 DLCDMGDIYVRBPG-QADQVNOWSA-N 402.541 4.994 30 40 HJEB C#CCOc1c(Cl)cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1OC 408901902 IRAMPUPNFINXCN-SFQUDFHCSA-N 415.923 4.766 30 40 HJEB CC(C)/N=C1\S/C(=C/c2cc(Cl)c(O)c(Br)c2)C(=O)N1C(C)C 409209896 GTVPNDFYZSSQOZ-MMPDNZJGSA-N 417.756 4.897 30 40 HJEB CCOc1ccc(OCC)c(NC(=O)CSc2nc3c(C)cccc3cc2C#N)c1 4849031 UAHNLAHIVYPSQT-UHFFFAOYSA-N 421.522 4.943 30 40 HJEB C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2ccccc2)CC1 5138866 KPGGXAFENXKKAY-UHFFFAOYSA-N 407.521 4.723 30 40 HJEB Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(c1nc3ccccc3s1)[C@@H]1CCCN21 6052221 HXAIOWRZSWFKSA-XUZZJYLKSA-N 411.534 4.777 30 40 HJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=N)NC2=O)c(C)c1 16713610 XHJBJCLXXXRORL-MOSHPQCFSA-N 416.506 4.551 30 40 HJEB Cc1ccc2nc(NC(=O)CSc3nc(C)cc(C(F)(F)F)c3C#N)sc2c1 21480451 LBCKYASHWLTHFM-UHFFFAOYSA-N 422.457 4.929 30 40 HJEB CC(C)c1cc(C(=O)OCc2cn3ccccc3c2C#N)c2cnn(C(C)C)c2n1 32898806 YGIRHSWXYYQNKZ-UHFFFAOYSA-N 401.470 4.617 30 40 HJEB Cn1c(=O)c(C(=O)/C=C/c2nc3ccccc3[nH]2)c(-c2ccccc2)c2ccccc21 95116044 CSSPERHFFUHKKJ-FOCLMDBBSA-N 405.457 4.978 30 40 HJEB CCCCOc1cccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)c1 409055805 FBJQVUIUUAHMFU-XGHAMVSDSA-N 410.495 4.798 30 40 HJEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cccnc1 409301269 BZAZLLADQKVWFT-UHFFFAOYSA-N 400.825 4.740 30 40 HJEB COc1ccccc1NC(=O)c1sc(NC(=O)c2ccc(F)cc2)c(C#N)c1C 838369 PRQGPBJLTDKLSA-UHFFFAOYSA-N 409.442 4.581 30 40 HJEB C[C@@H](C(=O)c1ccc(Cl)cc1)[n+]1cc(Br)cc(Br)c1 1668829 YVONTYBABGDGNJ-VIFPVBQESA-N 404.509 4.596 30 40 HJEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NCCC1=CCCCC1 3275839 LTAHXFXIXKBKDL-UHFFFAOYSA-N 420.534 4.873 30 40 HJEB CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)c1 6187105 UHVLIENPFAGRAG-NRFANRHFSA-N 418.449 4.555 30 40 HJEB Cc1ccc(NC(=O)COc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)cc1 11614593 JTYUAYHNRAPGOF-UHFFFAOYSA-N 411.383 4.965 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cc2ccccc2o1 15018915 AIQVJAYTZMAKNJ-UHFFFAOYSA-N 408.458 4.747 30 40 HJEB COc1cccc(CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)c1 20528347 FRRPFJQRNHRTCX-UHFFFAOYSA-N 407.564 4.971 30 40 HJEB COc1cccc([C@H](Nc2cc(C)c(C#N)c3nc4ccccc4n23)c2nccn2C)c1 25251934 KSYHSGNCPUSMSK-QHCPKHFHSA-N 422.492 4.611 30 40 HJEB COc1ccccc1N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CC#N)C=C2C)CC1 30882505 VQOWQZHSJLVLRA-FSSWDIPSSA-N 409.574 4.502 30 40 HJEB biogenic,in-vitro N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1N1CCN(c2cccc(Cl)c2)CC1 96346662 LHEPURQYENUSAE-WOJBJXKFSA-N 404.901 4.797 30 40 HJEB C=CCOc1ccc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)cc1OC 408812757 PLHBFHFCFBUIPM-UHFFFAOYSA-N 415.922 4.985 30 40 HJEB N#Cc1c(NC(=O)c2ccccc2)n(CCc2ccccc2)c2nc3ccccc3nc12 2282289 QJQQEGGWQQCGJT-UHFFFAOYSA-N 417.472 4.951 30 40 HJEB N#Cc1cccc(NC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)c1 2657320 AWBZKNPXGQRWRH-OAQYLSRUSA-N 403.869 4.712 30 40 HJEB COc1ccc(/C=N/Nc2nc(N)c3c(n2)-c2ccccc2CC32CCCCC2)cc1 4600892 NWYCADHAQYVMGV-JVWAILMASA-N 413.525 4.938 30 40 HJEB C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)cc1OCC 4649377 RTTYEGNZNPUIQD-HLTANSAUSA-N 420.534 4.948 30 40 HJEB COc1ccc(-c2nnc3c(Cl)c(N4CCCCC4)c(C#N)c(Cl)n23)cc1 4705111 XSUBCIUSQVSGDA-UHFFFAOYSA-N 402.285 4.574 30 40 HJEB CC[C@@H]1CCCCN1C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N 4863769 BATNPBLNIUYUAA-GOSISDBHSA-N 408.523 4.657 30 40 HJEB COc1ccccc1C[C@@](C#N)(CC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1 5696282 KIKOCKUOXSSERS-VWLOTQADSA-N 410.477 4.604 30 40 HJEB CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19867048 JYCCKJQLNGQOJY-RDPSFJRHSA-N 401.506 5.000 30 40 HJEB FC(F)c1nnc(S)n1/N=C/c1ccc(COc2cccc(Cl)c2Cl)o1 36611093 SHJHPIAZTWDFJM-CGOBSMCZSA-N 419.240 4.865 30 40 HJEB CCc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2cccc3ccccc23)N(C)C1=O 100159226 LXGFIFYDXICFIF-TYGLDRHGSA-N 417.534 4.992 30 40 HJEB COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3ccco3)c(Cl)c2)c1O 102417301 QNUJDZBHIYQKCE-UFFVCSGVSA-N 415.789 4.558 30 40 HJEB N#Cc1ccc(-n2c(SCc3nc4ccccc4o3)nc3ccccc3c2=O)cc1 105339695 AQCADFJCWBNGKK-UHFFFAOYSA-N 410.458 4.691 30 40 HJEB COc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 409217971 RUYQNJVXYXHGJJ-HYARGMPZSA-N 401.871 4.867 30 40 HJEB N#Cc1cccc(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)c1 3316926 AJJVEJHCVFZNMM-UHFFFAOYSA-N 413.458 4.630 30 40 HJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC(C)C)cc1 4412613 CBPSBXKFIYDUBV-YCASGBEESA-N 420.509 4.705 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(N2CCCC2)cc1F 6816517 LLJXQQAZHPPVBP-WPWMEQJKSA-N 412.468 4.685 30 40 HJEB COc1cc(/C=N/c2ccc(/N=C/c3ccc(O)c(OC)c3)c([N+](=O)[O-])c2)ccc1O 12419018 LWXAWDYGQOTXKJ-MPDMMBQKSA-N 421.409 4.524 30 40 HJEB C=CCN1N=C(SCC(=O)Nc2ccccc2CC)N=C(Oc2ccccc2)[C@H]1C 57401625 FKVNKWNDXKEYLG-QGZVFWFLSA-N 422.554 4.559 30 40 HJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1ccccc1F 107940521 JTJCEHKDDNFOJI-UHFFFAOYSA-N 410.518 4.872 30 40 HJEB N#Cc1c(N)nc(SCc2ccccc2Cl)nc1COc1ccc(F)cc1 223689051 WFTALAVAFHWKGD-UHFFFAOYSA-N 400.866 4.594 30 40 HJEB O=[N+]([O-])c1ccc(/N=C\c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 409088405 JEUWWGDUXVAHHT-NDENLUEZSA-N 408.326 4.954 30 40 HJEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)OC(C)C)cc3)S2)c1 409187470 QVYFTZUSEDGAHS-NDENLUEZSA-N 424.522 4.525 30 40 HJEB CC[C@@H](C)Oc1ccccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409290411 LRCPBBSKGYFDIX-CYBMUJFWSA-N 414.303 4.527 30 40 HJEB CCc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(S[C@@H](C)CC)[nH]c(=O)c32)cc1 937267 XKYKZNTZKXRAAX-SCLBCKFNSA-N 409.555 4.787 30 40 HJEB COc1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1CSCC(=O)O 5269407 MRWFCQQBMBIKNW-XBXARRHUSA-N 410.413 4.928 30 40 HJEB CCN1CCN(c2c(Cc3ccc(C)cc3)c(C)c(C#N)c3nc4ccccc4n23)CC1 5453422 TUSDCTOUDWMGIP-UHFFFAOYSA-N 423.564 4.709 30 40 HJEB C=CCOC(=O)Nc1c(C(F)(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1 5669944 GCUMSZZBKHVEAZ-UHFFFAOYSA-N 409.286 4.985 30 40 HJEB C=CCn1c(SCC(=O)c2cc(C)n(C)c2C)nnc1-c1ccc(Cl)cc1 6071351 YZWPPYKLONYBFZ-UHFFFAOYSA-N 400.935 4.715 30 40 HJEB COc1cc([C@@H]2NN=C(c3ccccc3)S2)ccc1OCc1ccccc1C#N 6127094 GVDSFQRUOCYQBL-HSZRJFAPSA-N 401.491 4.843 30 40 HJEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nccn2-c2cccc(C)c2)c1 10887146 RMFKZYHVSQDMMO-UHFFFAOYSA-N 404.539 4.837 30 40 HJEB COc1cc(/N=C(\C)c2c(C)nn(-c3nc4ccccc4s3)c2O)cc(OC)c1 96101550 KWJWIKBZNHAEOH-WSDLNYQXSA-N 408.483 4.654 30 40 HJEB Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)c1cncc(Br)c1 103019265 XQEBCEUJVOSAKD-SILNSSARSA-N 410.724 4.683 30 40 HJEB CCC(=O)O[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@H](OC(=O)CC)[C@@]3(C)CC[C@@H]12 118931491 YXMVVUNPKPIUQA-SKYCMJEESA-N 416.558 4.772 30 40 HJEB CCCCCCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NC1CC1 408708702 LDZSBBBZDHAFSX-UHFFFAOYSA-N 415.578 4.554 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(N2CCCCCC2)o1 1531385556 NCLGDTRXDNXNEU-NLRVBDNBSA-N 412.493 4.919 30 40 HJEB CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 626386 IHIFJMCQMGWFKV-QHCPKHFHSA-N 422.569 4.842 30 40 HJEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C)cc3)n2)cc1OC 662016 JMRMXHZIBSYIKK-UHFFFAOYSA-N 419.506 4.677 30 40 HJEB CCN1C(=O)/C(=C\c2ccc(N(C)C)c([N+](=O)[O-])c2)S/C1=N/c1ccc(C)c(C)c1 100299297 PIXTWKRGZGUQIE-SAPPFYIZSA-N 424.526 4.902 30 40 HJEB C/C(=N\Nc1nc(-c2cccc(C(F)(F)F)c2)cs1)c1c(O)cc(C)oc1=O 100334481 SAMUKGWTHALUCH-AUEPDCJTSA-N 409.389 4.632 30 40 HJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C#N)o2)C1=O 409161511 YIYOPJLNXAIUSF-SRZZPIQSSA-N 411.442 4.926 30 40 HJEB Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3cc4ccccc4[nH]3)CC2)n1 585294740 IRWNIEKWXXUBLJ-UHFFFAOYSA-N 423.524 4.656 30 40 HJEB Cc1cc(C(=O)N[C@@H](C)c2ccc(-c3cccc(C#N)c3)cc2)ccc1N1CCNC1=O 611791370 JORYHLKXYNSPKA-SFHVURJKSA-N 424.504 4.554 30 40 HJEB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)O/N=C/c1cccc([N+](=O)[O-])c1 1386477 OUFXPSJLFBYWIS-ZVBGSRNCSA-N 403.753 4.542 30 40 HJEB CCCCN1C(=O)C(=O)C2=C(c3ccccc3)Nc3ccccc3N[C@@]21c1ccccc1 2052690 WJHILRCZBQFECR-HHHXNRCGSA-N 423.516 5.000 30 40 HJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 6456159 YAZLGWNBVQOTDN-UHFFFAOYSA-N 406.555 4.711 30 40 HJEB C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc21 8958734 KYTOLXSSJSMPID-UHFFFAOYSA-N 418.415 4.895 30 40 HJEB COc1cc(/C=C/C(=O)c2cnn(-c3ccccc3)c2C)cc(Br)c1O 12975333 VVBRLQOTUNIANL-CMDGGOBGSA-N 413.271 4.554 30 40 HJEB CC1CCN(Cc2c(O)ccc3c2O/C(=C/c2cn(C)c4ccccc24)C3=O)CC1 20650362 FXKMSHGRUIOCQE-YDZHTSKRSA-N 402.494 4.732 30 40 HJEB COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1ccccc1 59194461 LQFYMTALKKVLFY-OEAKJJBVSA-N 403.463 4.970 30 40 HJEB Cc1ccc(-n2c(C)cc(/C=N/n3cnc4sc5c(c4c3=O)CCC5)c2C)cc1 96305938 FNOJYDICMCTVQN-BRJLIKDPSA-N 402.523 4.545 30 40 HJEB C#CCOc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409403063 KNLOQPSUBIIYOE-UHFFFAOYSA-N 413.864 4.611 30 40 HJEB CCCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1 2079058 RMSBMXMDRBQJEY-UHFFFAOYSA-N 423.465 4.703 30 40 HJEB CCCC[C@@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccccc2)C1=O 4955625 GMNZPMRJYSEVAV-BMGHZKRNSA-N 408.571 4.777 30 40 HJEB N#Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1 10178242 LIMJZBRHSVXSPP-UHFFFAOYSA-N 417.519 4.598 30 40 HJEB C=CCSc1nnc(NC(=O)c2ccccc2OCCOc2ccccc2)s1 16008488 PVEQVRDQXHENJV-UHFFFAOYSA-N 413.524 4.526 30 40 HJEB C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@H]1CC[C@H](C)CCOC(=O)CCC(=O)O 247932987 RJFVWGBZBUWHAM-CBUQDTOWSA-N 408.579 4.970 30 40 HJEB biogenic,in-vitro O=C(NCc1ccco1)c1c(/N=C\c2ccc3c(c2)OCO3)sc2c1CCCC2 6222006 STVOADRSSXDTTI-MYKKPKGFSA-N 408.479 4.629 30 40 HJEB Cc1ccc(/C=N/c2nc3cc(Br)c(Br)cc3n2C)c(O)c1 19117169 SACNRLWKOZYHOS-UFWORHAWSA-N 423.108 4.863 30 40 HJEB Cn1c(/N=C\c2cc(Br)cc(Br)c2O)nc2ccccc21 38167293 STHMNISTADVPBA-LSCVHKIXSA-N 409.081 4.555 30 40 HJEB COc1ccc(C2=C(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3C2=O)cc1OC 100937733 JZWSIZFXFAXPDH-UHFFFAOYSA-N 402.406 4.789 30 40 HJEB Cc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1 102802810 RXGDJSSIZCZDSC-MRJHHRETSA-N 414.417 4.664 30 40 HJEB O=C(NCc1ccco1)c1c(/N=C\c2ccc3c(c2)OCCO3)sc2c1CCCC2 408844075 GUUFOHDGPVJANC-MXAYSNPKSA-N 422.506 4.672 30 40 HJEB COc1ccc(-n2cccc2/C=N\c2ccc(I)cc2)cc1 408951250 IKVRIBVMFKAUEC-MOSHPQCFSA-N 402.235 4.841 30 40 HJEB COc1ccc2ccccc2c1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409290439 SVJNDDSYEQRVEY-UHFFFAOYSA-N 422.282 4.511 30 40 HJEB Cc1cc(NC(=O)N2CC[C@](F)(C#N)C2)ccc1-c1ccc(Br)cc1 615561110 IKEGYDJLLIRHOR-IBGZPJMESA-N 402.267 4.894 30 40 HJEB C=CCc1ccccc1OCCn1cc(/C=C2\SC(=S)NC2=O)c2ccccc21 1205401 RGWZQVXFLPNQOU-STZFKDTASA-N 420.559 4.938 30 40 HJEB O=C(NCc1cccnc1)c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O 1744051 ATFXVYYZRSDIDJ-WYMPLXKRSA-N 400.265 4.775 30 40 HJEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 2442500 FSSAIWPQNAXNDU-UHFFFAOYSA-N 422.938 4.640 30 40 HJEB N#CCOc1ccc(Br)cc1/C=N/Nc1ccc(Br)cc1 6829104 MDNKKNOMNVDEHP-VXLYETTFSA-N 409.081 4.560 30 40 HJEB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(C(F)(F)F)c1 8385909 YMHYPUNRDBEDBA-PHFYZZCHSA-N 421.444 4.686 30 40 HJEB COCc1cc(C)nc(N/N=C\c2ccccc2OCc2ccccc2F)c1C#N 16267746 UVDBSSKIWVFXMU-ZMFRSBBQSA-N 404.445 4.572 30 40 HJEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(C)c(C)c3)NC2=O)cc1 408956071 ZWHGWHKULFVBEA-STZFKDTASA-N 403.507 4.994 30 40 HJEB C#CCOc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409293288 XTUBHOJVGZABHN-UHFFFAOYSA-N 419.912 4.992 30 40 HJEB COc1ccc(-n2cccc2C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 409401802 CGPBQMIYROTXCX-UHFFFAOYSA-N 420.472 4.745 30 40 HJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1cccc(OC)c1 2214506 UBCZJMDGTWFXKA-UHFFFAOYSA-N 401.919 4.997 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3cccc(Cl)c3)nn1[C@@H]2c1ccc(O)cc1 4279872 OSSOKDXHOZSRKM-HXUWFJFHSA-N 420.900 4.962 30 40 HJEB COc1ccccc1-n1c(C)ns/c1=N\C(=N\c1ccccc1)c1ccccc1 6397037 KCRMAYYCCINVGY-KUXGFVDGSA-N 400.507 4.930 30 40 HJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)cc2)cc1 9272436 SXKIAWCZRRRSFP-FQEVSTJZSA-N 423.852 4.720 30 40 HJEB N#Cc1cccc(NC(=O)COC(=O)c2ccccc2OCc2ccc(Cl)cc2)c1 25389454 HHHDLBZJTNFYGW-UHFFFAOYSA-N 420.852 4.586 30 40 HJEB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccccc1Sc1ccccc1C#N 32967171 REUANJMYSSMONM-UHFFFAOYSA-N 419.481 4.559 30 40 HJEB Cc1ccccc1NC(=O)N1CCCN(c2nc3c(C)c(C)ccc3cc2C#N)CC1 35291399 SKETVQXRZGVFNN-UHFFFAOYSA-N 413.525 4.776 30 40 HJEB Cc1[nH]nc([C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1Cl 95707840 FOISXKNFGKXPRG-RXMQYKEDSA-N 400.575 4.863 30 40 HJEB CN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)S/C1=N/c1ccc(C(=O)O)cc1 408793458 OYEGEGKLNHYMBR-BRNMAAFJSA-N 421.522 4.609 30 40 HJEB CC[C@@H](C)Oc1ccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)cc1OC 408961846 OMSREKHGRDYZFO-KZKLBEMASA-N 400.475 4.903 30 40 HJEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1c[nH]c2ccc(Br)cc12 408963558 ZYHXITUGEMZUHR-FRKPEAEDSA-N 416.275 4.961 30 40 HJEB COC(=O)c1ccccc1-n1c(C)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c1C 409090493 QWBBMSWWBZACGB-KBKYJPHKSA-N 416.403 4.741 30 40 HJEB CC(C)(C#N)OC(=O)c1cccc(C(=O)OC(C)(C)C#N)c1Sc1ccccc1 1559269 HFTPAUJQCFBKGV-UHFFFAOYSA-N 408.479 4.756 30 40 HJEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc(Cl)c1 2334259 KKCMOALSEYSLRI-UHFFFAOYSA-N 404.948 4.501 30 40 HJEB Cc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)C(=O)N2C)cc1C 4682030 AUDLWHSBADAPKJ-JQBIEYAESA-N 415.946 4.855 30 40 HJEB CCOc1ccc(/C=C2\S/C(=N\c3ccccc3Br)NC2=O)cc1 5551677 PZOMPXMRHBHYCC-WJDWOHSUSA-N 403.301 4.739 30 40 HJEB Cc1cc(C)nc(N2NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2cccc(Cl)c2)n1 8558949 UIMYQNGXAZOXSY-AOMKIAJQSA-N 420.900 4.807 30 40 HJEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccc1)c1ccccc1 8738017 XETVIEMFFOPXLR-XMMPIXPASA-N 422.484 4.989 30 40 HJEB Cc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O 9303391 FNEUWSNXUUTBIE-JJFYIABZSA-N 400.386 4.559 30 40 HJEB C=CCNc1nnc(SCC(=O)N2c3ccccc3CCc3ccccc32)s1 14608340 NFEZPRALNAXRDP-UHFFFAOYSA-N 408.552 4.692 30 40 HJEB Cc1c(C#N)c(NC(=O)CN(C)[C@@H](C)c2ccccc2)n(Cc2ccccc2)c1C 15030547 DWTCZOJUCSLZEU-FQEVSTJZSA-N 400.526 4.656 30 40 HJEB N#Cc1c(N)nc(Sc2ccccc2)c(C#N)c1-c1ccccc1Br 20094617 MYUYIPDCSNRTHL-UHFFFAOYSA-N 407.296 4.988 30 40 HJEB C[C@H](OCCCNC(=O)/C=C/c1cn(CCC#N)c2ccccc12)c1ccccc1 23021378 AJSBAJLPNBIINV-AIGDTVQASA-N 401.510 4.852 30 40 HJEB Cc1cccc(NC(=S)NCCCNc2nc3cc(C)cc(C)c3cc2C#N)c1 35292298 ZDILHFSKLKDESJ-UHFFFAOYSA-N 403.555 4.820 30 40 HJEB CC(C)/C(Cl)=N\OC(NC(=O)Nc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F 100675562 CHGFZLSFWKFIGY-KIBLKLHPSA-N 423.716 4.993 30 40 HJEB CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(Cl)cc1C(=O)c1ccccc1 101422327 DMQRJIPAHALPBU-YYADALCUSA-N 416.868 4.762 30 40 HJEB O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(N2CCCC2)o1 409293690 LJGZEOKDKXIUDV-UHFFFAOYSA-N 424.460 4.885 30 40 HJEB C=CCOc1ccc(/C=C/[C@@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1OC 2129820 FNGMFYFFMXXCII-HEAKDJBOSA-N 418.537 4.596 30 40 HJEB biogenic C=CCOc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 2502556 RXMQGPCSEHPXIN-QHCPKHFHSA-N 406.507 4.567 30 40 HJEB CNc1ccc(/C=C(/C(=O)c2cccs2)c2nc3ccccc3[nH]2)cc1[N+](=O)[O-] 6566893 ZFDGFZLHKHFZAT-KAMYIIQDSA-N 404.451 4.998 30 40 HJEB CC(C)c1nc(OCC(=O)Nc2cccc(Cl)c2)c(C#N)c2c1COC(C)(C)C2 13685523 ORTAFJIVUJOTSE-UHFFFAOYSA-N 413.905 4.599 30 40 HJEB C=C(C)Cn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccncc1 16788666 MVBSUKAPMFBTMZ-UHFFFAOYSA-N 413.934 4.609 30 40 HJEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2SCC(C)C)cc1 32828901 DDFZLADEHKUEFM-LJQANCHMSA-N 411.552 4.725 30 40 HJEB C[C@@H]1CCCCN1c1nc(N/N=C/c2ccccc2F)nc(Nc2ccccc2F)n1 33725355 FPSSHUXJWHEGBI-PVLQNKMRSA-N 423.471 4.718 30 40 HJEB Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)c1ccc(F)c(C(F)(F)F)c1 60136460 WRQFPXYPOKLOAP-UHFFFAOYSA-N 422.300 4.697 30 40 HJEB CCCC(=O)N1CCN(c2c(Cl)ccc3sc(N/N=C(\C)CC)nc23)CC1 72230166 YEIOMVPBESZWFL-LPYMAVHISA-N 407.971 4.596 30 40 HJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)cc1 101650357 YDCNVPGISQEOGB-AZCDHQAESA-N 422.337 4.892 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)ccc1OCC 408843696 RSOHWOITILJSTA-HXUWFJFHSA-N 423.896 4.870 30 40 HJEB C/N=C1/S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OC)c2)C(=O)N1C 408930057 RLOUPXIYCDJARV-NWJIYFRJSA-N 416.930 4.768 30 40 HJEB CCOc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409405044 SJOUTRHPCKXVHU-UHFFFAOYSA-N 403.869 4.998 30 40 HJEB Oc1ccccc1/C=N/Nc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3 4154926 ZYVINWMAQBNZQE-ZMOGYAJESA-N 401.495 4.784 30 40 HJEB C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1ccc(Cl)cc1 9302860 LTPRLFJFCMAJFF-LBPRGKRZSA-N 419.963 4.669 30 40 HJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(Cl)c1 9846299 GECMFUZDSTTYJZ-DJUDNFEDSA-N 417.893 4.625 30 40 HJEB C[C@@H]1Cc2cc(-c3cc(C(=O)Nc4sc5c(c4C#N)CCCC5)no3)ccc2O1 11914777 ZRFPTQSWEYXVAA-GFCCVEGCSA-N 405.479 4.729 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)Oc1cc(C)cc(C)c1 13868500 JJXXAHIJRKURTB-GOSISDBHSA-N 422.554 4.952 30 40 HJEB CC(C)n1cccc1CN1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N 218240797 JSIFVQRBOZQLMN-UHFFFAOYSA-N 412.946 4.558 30 40 HJEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1O 408777186 WCXNTRIKRBIXAC-QFXXMJIKSA-N 410.539 4.681 30 40 HJEB Cn1c(=O)n(C)c2cc(/C=N/c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)ccc21 409090599 MGUNVNMMGPBORW-SQAVSUBZSA-N 406.555 4.712 30 40 HJEB N#C[C@H](NC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1)c1cccc(C(F)(F)F)c1 505941841 DVUSNHJTPGGCLO-BBWFWOEESA-N 423.232 4.952 30 40 HJEB N#Cc1cc(C(F)(F)F)ccc1N1C[C@@H](O)C[C@@H]1c1ccccc1C(F)(F)F 530429381 LOSPGVOFYISTNF-SUMWQHHRSA-N 400.322 4.908 30 40 HJEB COC(=O)c1cc(Cl)ccc1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575243225 VBXBKQNZJBLANA-UHFFFAOYSA-N 416.623 4.778 30 40 HJEB N#Cc1ccnc(Nc2nc([C@H]3CCCN3Cc3cnn(C4CCCC4)c3)cs2)c1 585295142 MWOKJBOTXXXQRF-HXUWFJFHSA-N 419.558 4.802 30 40 HJEB Cc1cc2c(cc1CN1CCC[C@@H]1c1csc(Nc3cc(C#N)ccn3)n1)OCO2 585295456 ZXZQGWFBCVSRQD-GOSISDBHSA-N 419.510 4.528 30 40 HJEB Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1I 669846 AGAVPDIMBDDOOT-CAOOACKPSA-N 400.603 4.912 30 40 HJEB CCCC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)C1=O 2356223 HYDCBBQJRLGGNY-FCVXWEMSSA-N 410.499 4.619 30 40 HJEB C=CCN1C[C@@H](c2nc3ccccc3n2CCCCOc2ccc(CC)cc2)CC1=O 4910664 VGQPXZYUACZGQZ-NRFANRHFSA-N 417.553 4.960 30 40 HJEB COc1ccc(/C=N/N=C2/S[C@@H](C)C(=O)N2Cc2cccc3ccccc23)cc1 4937879 VWXCDUOXEPICLJ-XCERHALYSA-N 403.507 4.702 30 40 HJEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](C)CC2=O)N1 4944122 MXLOTMOFTFFFBD-WHEQGISXSA-N 421.928 4.896 30 40 HJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](C)CC2=O)N1 4944127 OPZQYZBSSBYJKN-FPTDNZKUSA-N 421.928 4.896 30 40 HJEB CCn1cc(/C=C2\Oc3c(ccc(OCC(=O)OC(C)C)c3C)C2=O)c2ccccc21 28182734 MAUXCZJWNJEGEC-UUYOSTAYSA-N 419.477 4.916 30 40 HJEB Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4C[C@@H](C)O[C@H](C)C4)o3)o2)c1 33027123 MERWIMDUZOXLSR-IAGOWNOFSA-N 407.470 4.616 30 40 HJEB Cc1cccc2cc(C#N)c(SCC(=O)Nc3ccc(N4CCCC4)cc3)nc12 35288625 OVBNMERPQDVOCH-UHFFFAOYSA-N 402.523 4.746 30 40 HJEB Brc1ccc(-c2nn(-c3ccccc3)cc2/C=N\C[C@H]2CCCO2)cc1 95628181 NPWSIZPOYPNIHD-XBPUZACXSA-N 410.315 4.900 30 40 HJEB Cc1cccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)C(=O)N2C)c1 101650866 KGSDVFQBDZCLOS-OLRQPGBRSA-N 401.919 4.547 30 40 HJEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3C2=C(O)c2ccccc23)ccc1O 101853249 QRCFTHMYOFXXQU-HXUWFJFHSA-N 401.462 4.913 30 40 HJEB Cc1csc(-c2s/c(=N\C(=N\c3ccccc3)c3ccccc3)n(C)c2N)n1 102478854 ISLCNNGCVNOQCJ-FCJYZPMBSA-N 405.552 4.780 30 40 HJEB Cc1cc(C)cc(N/N=C2\C(=O)N(C3CSC3)c3ccc(C(F)(F)F)cc32)c1 223744587 CMQGDEWUHIRORC-BWAHOGKJSA-N 405.445 4.600 30 40 HJEB CC/N=C1/S/C(=C/c2ccc(OCc3ccccc3)c(OCC)c2)C(=O)N1CC 408930546 YKKRGRWFZXZNGF-NEHLPSIOSA-N 410.539 4.976 30 40 HJEB COc1ccc(OC)c(COc2ccc(-c3c(C#N)c(N)nc4c3CCCC4)cc2)c1 408976620 BGTAIVHNAFLURV-UHFFFAOYSA-N 415.493 4.677 30 40 HJEB C=CCc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(OC)c1OC 409209382 FAARUOWNMGJXOS-HKWRFOASSA-N 409.507 4.711 30 40 HJEB N#Cc1ccnc(Nc2nc([C@@H]3CCCN3Cc3cccc4[nH]ccc34)cs2)c1 585293941 BWLBLWKBKGCTRM-FQEVSTJZSA-N 400.511 4.972 30 40 HJEB CCCCc1ccc(C[C@H]2S/C(=N/N=C/c3ccccc3OCCC)NC2=O)cc1 5546151 JNSUDHSPUQTGCJ-YALBQKEFSA-N 423.582 4.982 30 40 HJEB Cc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)cc1 13653867 KGALFIVWQTYRGR-MTJSOVHGSA-N 410.422 4.518 30 40 HJEB Cc1ccc(OP(=O)(N/N=C2/C(=O)Nc3ccccc32)Oc2ccc(C)cc2)cc1 15135171 YDZKXJHZEDOBAV-UHFFFAOYSA-N 421.393 4.815 30 40 HJEB CC/N=C1/S/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)N1CC 15227069 WSVVWXXLEIGEHY-SYSYQHCJSA-N 414.534 4.873 30 40 HJEB O=C(Nc1cccnc1)/C(=N/Nc1c(Cl)cccc1Cl)C(=O)c1ccccc1 101566381 FPYBEHOEUSVMKE-NLRVBDNBSA-N 413.264 4.678 30 40 HJEB CN1/C(=C\C(=O)COC(=O)c2csc(-c3ccsc3)n2)C(C)(C)c2ccccc21 104577620 HKRJYNCCFSQXPU-GRSHGNNSSA-N 424.547 4.909 30 40 HJEB CCN(CC)c1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc1 408933114 HPRQYLDJBPKRBB-YKQZMZHDSA-N 423.538 4.773 30 40 HJEB Cc1ccc(-c2noc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1 7605285 VTPAEODORWXXHY-UHFFFAOYSA-N 410.524 4.588 30 40 HJEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2F)C3=O)cc1OC 9210356 RNMANZPCWYGVSJ-JJFYIABZSA-N 420.392 4.678 30 40 HJEB CCCn1ncc(C(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)c1C 12133276 PARNQCBGSBIVIJ-UHFFFAOYSA-N 400.526 4.634 30 40 HJEB C/C(=N\O)[C@H](CN1CCCCC1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 17215222 FKYUHONBQGFIIV-VWJUQYTRSA-N 420.509 4.583 30 40 HJEB Fc1nc(F)c(F)c(N/N=C/c2sc(Nc3ccccc3)nc2Cl)c1F 24038319 MIHGAUMHXKWODO-AERZKKPOSA-N 401.776 4.938 30 40 HJEB CCCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2ccc(C(F)(F)F)cc21 24167461 AHYPWCJURMDYNW-SFHVURJKSA-N 412.481 4.612 30 40 HJEB CCn1c(SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)nnc1-c1cccs1 32859624 NQNMCEIPZBFTTP-CPNJWEJPSA-N 424.595 4.999 30 40 HJEB Cc1ccc(-c2nnc([C@H](C)O/N=C(/N)c3ccc(Oc4ccccc4)nc3)o2)cc1 78991568 GPWDWUMCQRMUJJ-INIZCTEOSA-N 415.453 4.630 30 40 HJEB COc1cccc(/N=C(\O)CN(C)[C@@H](C)/C(O)=N/c2cc(Cl)ccc2OC)c1 82050020 XSRNWZDKZLKZGH-ZDUSSCGKSA-N 405.882 4.554 30 40 HJEB CCCCCCCCNC1=C(OC)C(=O)C(NCCCCCCCC)=C(OC)C1=O 100313215 VZYYUFGVUJKTBJ-UHFFFAOYSA-N 422.610 4.754 30 40 HJEB COc1ccc(C2=NN([C@H](C#N)c3cccc(OC)c3O)[C@H](c3ccccc3)C2)cc1 102956345 SWVGDDFZYUUEOJ-XZOQPEGZSA-N 413.477 4.825 30 40 HJEB CCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(F)c(Cl)c1 102962278 VYIJQXXNNWKQQO-DJUDNFEDSA-N 419.909 4.849 30 40 HJEB C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)SC1=S 113834759 NJEHMHZXVHREEP-UDWIEESQSA-N 422.531 4.533 30 40 HJEB CCC(=O)O[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]3OC(=O)CC)[C@H]12 118929751 ZUKPWZQOHOYJDV-YVRDLUAPSA-N 416.558 4.772 30 40 HJEB CCN1C(=O)/C(=C\c2ccc(OCC#N)c(OC)c2)S/C1=N\c1c(C)cccc1C 408910743 XYTRRMNKRQWAAH-SQJAOTTLSA-N 421.522 4.838 30 40 HJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Br)cs2)C1=O 409171870 CMCXDRSDJTXUCU-MKMNVTDBSA-N 405.298 4.619 30 40 HJEB COc1cc(N2CCCCC2)ccc1/C=C1/S/C(=N\C(C)C)N(C(C)C)C1=O 409199700 CSIYCYMSNVLMIG-DYEBMTOPSA-N 401.576 4.775 30 40 HJEB CCOC(=O)COc1ccc(Br)cc1/C=C1\Sc2ccccc2C1=O 409314490 GJGJTALHFXBGFI-YVLHZVERSA-N 419.296 4.721 30 40 HJEB C=CCc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(OC)c1OC 409342796 FLOBOIAGFSJBEH-CPNJWEJPSA-N 411.548 4.834 30 40 HJEB N#Cc1c(/N=C/c2ccc(OCC(=O)O)cc2)oc(-c2ccco2)c1-c1ccco1 409370318 OVIFDQIZRABWGX-WYMPLXKRSA-N 402.362 4.885 30 40 HJEB CN(c1ccccc1)S(=O)(=O)c1cccc(/N=C/c2ccc(OC(F)F)cc2)c1 4964366 BUKQZLDWTJMIDA-BUVRLJJBSA-N 416.449 4.864 30 40 HJEB C=CCOc1c(Cl)cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc1OC 8470168 WQSVJRFJMKUCIJ-UHFFFAOYSA-N 402.907 4.578 30 40 HJEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1 9328821 PVNLXTGSSUBNNV-LJQANCHMSA-N 411.816 4.851 30 40 HJEB C=CCn1c(S[C@H](C)c2nc(C(C)C)no2)nc2sc3c(c2c1=O)CCCC3 12859779 GUFQMIUZXYDXNX-GFCCVEGCSA-N 416.572 4.883 30 40 HJEB C=CCN1C(=O)N/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O 39556812 VVSMGYCCZUYUPZ-HZHRSRAPSA-N 407.473 4.922 30 40 HJEB Cc1ccc2[nH]c(=O)c(/C=N/Nc3nc(-c4ccccc4)c4ccccc4n3)cc2c1 46085370 WURJVZABJJGLEE-CVKSISIWSA-N 405.461 4.893 30 40 HJEB Cc1nn(-c2ccccc2)c(O)c1/C=N/c1ccccc1C(=O)NCCc1ccccc1 102457522 JITIZDIYZLZOHX-MTDXEUNCSA-N 424.504 4.609 30 40 HJEB C=CCN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1 224734004 LPCFXJUDHQFZMT-UHFFFAOYSA-N 404.688 4.623 30 40 HJEB CCOc1cc(-c2nc3ccccn3c2/N=C/c2cccc(OC)c2O)ccc1O 408974207 WYGBSFKAYYMOGA-ZVHZXABRSA-N 403.438 4.570 30 40 HJEB C=CCSC1=NC(C)=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OC)cc2OC)N1 408975945 DCVJGNWCSJZDCL-NRFANRHFSA-N 423.538 4.536 30 40 HJEB COc1cccc([C@H]2CCCCC[C@@H]2OS(=O)(=O)c2ccc(C)cc2)c1OC 1725312 YGWUWPYYYFNKPI-QUCCMNQESA-N 404.528 4.834 30 40 HJEB C=CCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCCCC4 2274613 HYSLPHQZEXHRJE-UHFFFAOYSA-N 408.552 4.642 30 40 HJEB C=CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nnc1-c1ccc(Cl)cc1 3536802 WWFQUEWPKOTQQU-YOEHRIQHSA-N 404.967 4.572 30 40 HJEB CCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N(CCCC)CCCC 4836753 FUGAAHWPMNYICK-IBGZPJMESA-N 409.578 4.950 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccnc3)[C@H]2c2ccccc2Cl)cc1 5409018 UGPURQDPLJVCAG-FQEVSTJZSA-N 404.853 4.826 30 40 HJEB CC1=C(C(=O)/C=C/c2ccc(Br)cc2)[C@@H](c2ccccc2)NC(=O)N1C 12389998 WUZYSKKLZJTNAW-XEDBTPMOSA-N 411.299 4.702 30 40 HJEB C=C(C)Cn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1ccncc1 16788652 CNYZLGIIVKMIMK-UHFFFAOYSA-N 407.543 4.770 30 40 HJEB O=C(C[n+]1cc(-c2ccc(Br)cc2)n2c1CCC2)c1ccc(Cl)cc1 27546488 CWDGIGOKJYAMNB-UHFFFAOYSA-N 416.726 4.688 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(C)cc5C)CC4)[C@H]3C[C@@H]12 59415256 HCWXCRTWHARIDW-DZHCERKYSA-N 422.613 4.740 30 40 HJEB biogenic C=C1C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)CC)C1 67665410 WDTQWJUBUXHODX-IKJXFHAMSA-N 416.558 4.506 30 40 HJEB in-vitro Fc1c(F)c(OCC(F)(F)C(F)F)c(F)c(F)c1OCC(F)(F)C(F)F 95681611 KODPYAMOXMFQBV-UHFFFAOYSA-N 410.154 4.801 30 40 HJEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)[C@@H]1[C@H](c1ccccc1)C(C#N)C#N 100006185 PNDYBHBJLRGCNV-LEWJYISDSA-N 411.490 4.596 30 40 HJEB CC(=O)Oc1ccccc1/C=N\c1sc2c(c1C(=O)NCc1ccco1)CCCC2 408846250 QAUCIOCNPMQJSA-MXAYSNPKSA-N 422.506 4.826 30 40 HJEB CC1=NOC(=O)/C1=C/c1cc(Br)ccc1OCc1ccccc1Cl 408935724 DNKVPNMPTBVRTQ-OQLLNIDSSA-N 406.663 4.998 30 40 HJEB COc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3cccc(C)c3C)S2)cc1 408961190 BHCJBZULEKGJSY-KGENOOAVSA-N 403.507 4.994 30 40 HJEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4cc(C)ccn4)c3C)S2)cc1 408966791 QKIGJCOGVFZDPF-DEDYPNTBSA-N 418.522 4.698 30 40 HJEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3c(C)cccc3C)c2C)C(C(=O)OC)=C1C 409011840 IUSVECIUXCFWOK-STZFKDTASA-N 404.510 4.570 30 40 HJEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1=O 409147679 NHAUXYRKYFWXFJ-WOJGMQOQSA-N 403.265 4.651 30 40 HJEB C#CCOc1c(I)cc(-c2nc3ccccc3s2)cc1OC 409192693 FIACIJUKHCRGRV-UHFFFAOYSA-N 421.259 4.589 30 40 HJEB COc1cc(/C=N\OCC(=O)Nc2ccccc2)ccc1OCc1ccccc1Cl 409376443 YBSIPPCSZGFQHW-QFEZKATASA-N 424.884 4.917 30 40 HJEB COC(=O)c1ccc(Cn2cc(/C=N/c3cccc(C(=O)O)c3)c3ccccc32)o1 409391948 KLSUZYGTZCFRRB-WYMPLXKRSA-N 402.406 4.518 30 40 HJEB Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)ccc2C#N)c1 662220 PQRNXFGEZMMGKG-UHFFFAOYSA-N 417.490 4.697 30 40 HJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COc3ccccc3[N+](=O)[O-])c2C#N)C1 695580 VXXXZVFGFISABN-CYBMUJFWSA-N 413.499 4.696 30 40 HJEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2)C3=O)cc1 956631 SDMXFRDIEWENRR-QRVIBDJDSA-N 416.429 4.677 30 40 HJEB biogenic COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC(C)C)cc1 1428687 CBPSBXKFIYDUBV-VSUDMRMVSA-N 420.509 4.705 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2sc(C)c(C)c2c1=O 5100912 HATSNVUIFGZJNG-UHFFFAOYSA-N 413.568 4.608 30 40 HJEB COCCn1c(C)cc(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c1C 15945154 ATOGFUVNJFZPIW-MHWRWJLKSA-N 424.353 4.950 30 40 HJEB CCOc1cc(/C=N\Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)ccc1O 31902280 FMMCMMLVNWOFPC-UUYOSTAYSA-N 410.499 4.627 30 40 HJEB C=CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccccc2C)c2cccc(Cl)c21 32105785 KGLIWRNNEMDQHF-HSZRJFAPSA-N 418.884 4.645 30 40 HJEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1ccc(CC)cc1 97104926 KAZWEUZOVIZPCS-ZJSXRUAMSA-N 408.494 4.586 30 40 HJEB CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N/CCc1ccccc1 102148687 ABNUOFDSXWUYBV-ZCGWOIPMSA-N 409.580 4.982 30 40 HJEB C=CCN(c1ccc(OC2CCCC2)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 224791783 MWEOIIIXKHIKEP-UHFFFAOYSA-N 416.499 4.606 30 40 HJEB CCOc1cc(OCC)c(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1Br 408590175 GNRVIAFUWYKDHR-RGVLZGJSSA-N 423.263 4.705 30 40 HJEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc(Cl)c1O 408856943 ILXBAPACTDTKNX-NVNXTCNLSA-N 409.294 4.908 30 40 HJEB Cc1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc(C)c1O 409371973 CRRZZTDPOXDPPC-JPHJDBMGSA-N 408.523 4.792 30 40 HJEB C#CCn1c(C)c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 409402134 GNRVEFUGMXLCPX-UHFFFAOYSA-N 416.484 4.842 30 40 HJEB C[N+](C)(CCOC(c1ccccc1)c1ccccc1)CC(=O)OCc1ccccc1 1664718 KJNYJABTCDJSRM-UHFFFAOYSA-N 404.530 4.612 30 40 HJEB COc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CCC3)cc(OC)c1OC 4739567 WPWBVSPEGNYPKU-HSZRJFAPSA-N 408.498 4.915 30 40 HJEB NC(=S)N/N=C/c1c(OCc2cccc(C(F)(F)F)c2)ccc2ccccc12 6345227 RTOGSDNAYHDQQZ-OPEKNORGSA-N 403.429 4.605 30 40 HJEB CCOc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OCc1ccccc1 6350529 ZXLJBIITMJPSQX-LFVJCYFKSA-N 405.523 4.985 30 40 HJEB C=CCN1C(=O)/C(=C\c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)SC1=S 6825826 MHMWOIYCIWNGQH-LICLKQGHSA-N 400.481 4.859 30 40 HJEB COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3onc(C)c32)cc1 9576033 IKUVEDXQMAEFRC-GCJKJVERSA-N 414.461 4.728 30 40 HJEB COc1ccccc1CN/N=C/c1cc(C)n(-c2ccc(C(=O)OC(C)C)cc2)c1C 20762634 LLUQQBYEUUJFQP-JVWAILMASA-N 419.525 4.792 30 40 HJEB O=[N+]([O-])c1ccccc1/C=C\C=N\N1CCN(Cc2cccc3ccccc23)CC1 28350829 RXZMDCGROLNIFR-KODDHLPESA-N 400.482 4.565 30 40 HJEB CSc1ccc([C@H]2C(C(=O)C3CC3)=C(O)C(=O)N2c2ccc(F)c(F)c2F)cc1 58308605 GEZLXIIWSKFSOD-SFHVURJKSA-N 419.424 4.705 30 40 HJEB CC(C)n1c(SCc2ccc(C#N)cc2)nnc1-c1ccc2c(c1)OCCCO2 98086377 PDLQFXSHZBFSIK-UHFFFAOYSA-N 406.511 4.851 30 40 HJEB CC[C@@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@H]4[C@@H]5CC[C@H](O5)[C@@H]4C3=O)c2C#N)cc1 101028196 OJTVFWALLWSIAH-DSNBJHHFSA-N 420.534 4.776 30 40 HJEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cc(C)n(C)c2C)C1=O 409123396 GUDNTENCYJQIRW-BOPFTXTBSA-N 416.930 4.839 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1cccc(C)c1 2453549 NWKOJFPTAVCKMP-UHFFFAOYSA-N 408.527 4.569 30 40 HJEB COc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N(N(C)C)C1=O 4491595 JDXQGZXFXWGHJV-YACCPEJUSA-N 403.507 4.929 30 40 HJEB N#Cc1ccccc1OCC(=O)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 8156394 CVVHSCJCWAFZLM-IBGZPJMESA-N 411.417 4.654 30 40 HJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1cccc(C)c1 13129877 ATFNHDYXWQAARG-UHFFFAOYSA-N 423.929 4.695 30 40 HJEB CCCOc1ccc(Br)cc1/C=N\OCC(=O)Nc1ccc(C)cc1 35105233 BYAUFQVYOZUTJY-MTJSOVHGSA-N 405.292 4.536 30 40 HJEB C=C(C)CN(CC)C(=O)Cc1ccc(NC(=O)c2ccc(Br)cc2)cc1 40141815 BFIIASICGIAUBM-UHFFFAOYSA-N 415.331 4.669 30 40 HJEB O=C(C(/C=N/O)=N/Nc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1 100467982 VABWLJMGRPEJSW-XFGNKMNKSA-N 414.181 4.579 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)cc2)cc1 102863288 CIQSHFRUCKOSCU-YDJIHCHBSA-N 407.853 4.863 30 40 HJEB CCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(F)c(Cl)c1 102962281 VYIJQXXNNWKQQO-BJUXRVGASA-N 419.909 4.849 30 40 HJEB C=CCN(c1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1)S(=O)(=O)c1ccccc1 224368734 KUKAREWXAXSESA-IBGZPJMESA-N 420.534 4.559 30 40 HJEB C=CCN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 224890928 LNILKEVWVORELH-UHFFFAOYSA-N 422.506 4.819 30 40 HJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cccnc4)c3C)S2)c(C)c1 408780755 JPUKONOPOROBMS-MTJSOVHGSA-N 402.523 4.998 30 40 HJEB Cc1ccccc1CN1C(=O)[C@H](C)S/C1=N\N=C\c1ccc(Br)cc1 13598592 FDVJVUIVSRXKPI-AUDIELBWSA-N 416.344 4.612 30 40 HJEB C=CCn1c(-c2ccc(C)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 16711454 KJEQCCJGZCTZQM-IZHYLOQSSA-N 416.550 4.741 30 40 HJEB O=C1/C(=C\Nc2ccc(Cl)cc2)S(=O)(=O)N(Cc2ccccc2)c2ccccc21 20558860 PXSUILCKFRAMQL-KGENOOAVSA-N 424.909 4.826 30 40 HJEB CCOC(=O)c1cc(-c2ccc(/C=N/NCc3ccccc3OC)o2)ccc1Cl 20761811 IMTNARUKUNECIA-AFUMVMLFSA-N 412.873 4.909 30 40 HJEB COC(=O)c1ccc2c(c1)C(=O)/C(=C\c1cn(-c3ccccc3)nc1-c1ccco1)O2 29749258 RYCUWZIRHXYKCP-FYJGNVAPSA-N 412.401 4.535 30 40 HJEB C#CCOc1c(I)cc(CNc2ccccc2C)cc1OCC 409111165 BBECTYMXDDCTBQ-UHFFFAOYSA-N 421.278 4.622 30 40 HJEB COC(=O)CCC(=O)Nc1cc(Cl)c([C@H](C#N)c2ccc(Cl)cc2)cc1C 1428432 ZTSKUKQYVBFLJJ-MRXNPFEDSA-N 405.281 4.849 30 40 HJEB COc1ccc(N2CCN(c3oc(Cc4cccc5ccccc45)nc3C#N)CC2)cc1 2402994 PZDCUCQSWHAQPY-UHFFFAOYSA-N 424.504 4.625 30 40 HJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C)c1C 2450095 SYAMPFUODOKEKA-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB CSc1nc(NCCOC(=O)c2ccc(C)cc2)c(C#N)c(-c2ccc(C)cc2)n1 5607441 DZHYQLOQYLXLQR-UHFFFAOYSA-N 418.522 4.623 30 40 HJEB N#CCSc1ccccc1NC(=O)CN1CCC[C@H]1c1nc2ccccc2s1 7909096 JZXFFUOLXSXIJS-KRWDZBQOSA-N 408.552 4.688 30 40 HJEB CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)cc1 8895194 SSBHNEDDRBEJRW-LJQANCHMSA-N 424.478 4.616 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1 9243737 SJBOQKLVVPJDGK-IBGZPJMESA-N 408.841 4.728 30 40 HJEB CC(=O)N1CCc2c(sc(NC(=O)c3sc4ccccc4c3Cl)c2C#N)C1 9639564 FNMLYTOZEHWNBR-UHFFFAOYSA-N 415.927 4.645 30 40 HJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCC)[C@@H]2c2ccccc2F)cc1 11914460 IHKBDGOONWIVEV-OAQYLSRUSA-N 409.457 4.769 30 40 HJEB C#C[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](OC(C)=O)CC[C@@H]34)[C@@]2(C)C[C@H]1OC(C)=O 13408353 BANSTEIUNHFJQD-MYKXGJASSA-N 400.559 4.752 30 40 HJEB CC(=O)Nc1ccc(C(=O)CN2CCCS/C2=N\c2ccccc2Cl)cc1 14543950 DQUNGCGVRYLBFQ-ATJXCDBQSA-N 401.919 4.608 30 40 HJEB C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)[C@@H]2C[C@H]2C)C1 19463006 JMRDCEVBDVHRSG-JYMRHQFYSA-N 422.594 4.525 30 40 HJEB CCc1ccccc1NC(=O)C[C@H]1S/C(=N\c2cccc3ccccc23)N(C)C1=O 100159228 LXGFIFYDXICFIF-MONKAWABSA-N 417.534 4.992 30 40 HJEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccccc2)/C1=C(\O)c1ccco1 102798744 MHCZIJKDDVTKMD-GHNGSUTGSA-N 420.421 4.655 30 40 HJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)no1 102806414 ODZZNUSRHZDEKB-WOOAAIBNSA-N 408.479 4.794 30 40 HJEB C#CCOc1ccc(C[C@@H]2S/C(=N/c3ccc(OC)cc3)N(CC(C)C)C2=O)cc1 409144061 HYKCAIAKBCWCFS-ZELUPATCSA-N 422.550 4.537 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cc2ccccc2o1 409344735 IETREKVULYDHAU-UHFFFAOYSA-N 420.494 4.617 30 40 HJEB Cc1cccc(NC(=S)N/N=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)c1C 3362865 MGYNVIIWXCLLAS-FOKLQQMPSA-N 415.925 4.911 30 40 HJEB CC(=O)[C@@H]1[C@H](c2ccc(Cl)c(Cl)c2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12 4450300 AKYFQVUHKRLVQW-QHAWAJNXSA-N 408.288 4.984 30 40 HJEB Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 6813190 STSYEDYMUVWGNM-QGZVFWFLSA-N 410.520 4.913 30 40 HJEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C/c2c[nH]c3ccccc23)C1=O 9721123 DSCMALAHKDRUEV-XDHOZWIPSA-N 420.490 4.720 30 40 HJEB CCn1nc(C)c(C(=O)NC2(C#Cc3cncc4ccccc34)CCCCC2)c1C 19523717 GZSNMLYZMFEABT-UHFFFAOYSA-N 400.526 4.552 30 40 HJEB Cc1cccc2cc(C#N)c(NCCCNC(=S)Nc3ccc(Cl)cc3)nc12 35292312 UUVFKRVIOLBSMG-UHFFFAOYSA-N 409.946 4.857 30 40 HJEB C[C@@H]1Sc2ccc(C(=O)Nc3sc4c(c3C#N)CCCCCC4)cc2NC1=O 84678191 UXDXBVWYTUXYCD-LBPRGKRZSA-N 411.552 4.964 30 40 HJEB COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 102613473 NYYWVMHTTASMJW-MRJHHRETSA-N 419.864 4.975 30 40 HJEB C#CCOc1ccc(Cl)cc1/C=C1\SC(=Nc2ccc(Cl)cc2)NC1=O 408532710 VJCUJXAQDCCDQA-BOPFTXTBSA-N 403.290 4.897 30 40 HJEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(F)cc1 408589696 FOJVRUUGRNMSCN-ZMOGYAJESA-N 410.401 4.872 30 40 HJEB CC(=O)c1cccc(/N=C/c2cc(Br)c(I)o2)c1 408951027 HJFQJCUSBGFYGR-FRKPEAEDSA-N 418.028 4.600 30 40 HJEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3cccc(F)c3)N(C)C2=O)cc1 408954592 TWNHKQHHFRZJGE-OMSSWJLUSA-N 407.470 4.859 30 40 HJEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2OC)C[C@H]1c1ccc(F)c(Cl)c1 1554503304 XYULVAXKSJSLBJ-KKSFZXQISA-N 402.849 4.807 30 40 HJEB Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)n1 8316276 GDGXVGCOXVNPJA-UHFFFAOYSA-N 406.536 4.605 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4cccs4)ccc3C2=O)cc1OC 12662928 KBRRTYOBMSLSEX-ODLFYWEKSA-N 408.431 4.601 30 40 HJEB biogenic Cc1ccc2cc(C#N)c(SCC(=O)Nc3ccc(N4CCCC4)cc3)nc2c1 35288623 FETPWODOWBGNOC-UHFFFAOYSA-N 402.523 4.746 30 40 HJEB CCOc1cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc(Cl)c1O 408873547 VVBDZVKQNQTWQB-YVLHZVERSA-N 418.902 4.653 30 40 HJEB Cc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)s1 1531139109 PEXUTDRXMOZYOA-JMIUGGIZSA-N 404.333 4.709 30 40 HJEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1 2245910 UOEVEFCHTTZCLB-LJQANCHMSA-N 416.458 4.564 30 40 HJEB CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O 5967409 VTNDLSVTEMZDPV-RGVUVNHFSA-N 407.249 4.940 30 40 HJEB CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1 9089476 VCQAOCFHZSZWPF-GOSISDBHSA-N 414.845 4.627 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nnc1-c1ccccc1 9956896 RHLUVIRLCADRIB-UHFFFAOYSA-N 418.444 4.881 30 40 HJEB CC(C)Nc1oc(-c2ccc(COc3ccc(Br)cc3)o2)nc1C#N 33324486 FKEKMWMVEVAGJB-UHFFFAOYSA-N 402.248 4.968 30 40 HJEB CC1=NN(c2nc(C(C)(C)C)cs2)C(=O)/C1=N/Nc1ccc(Cl)c(Cl)c1 100550748 ZPFMDVWZAYSFMJ-HYARGMPZSA-N 410.330 4.938 30 40 HJEB CC(C)C1=C[C@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)C=CC(=O)[C@@H]13 100745439 JEPJECUEGPLKEW-OIQSABEQSA-N 410.554 4.836 30 40 HJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3C)N(C)C2=O)cc1Cl 101651158 IJCVOLXCBPITEE-LRWZUSMTSA-N 401.919 4.547 30 40 HJEB CCCCCCCCNC(=O)CSC1=N/C(=C/c2ccc(C)cc2)C(=O)N1CC 101910172 POFXVZIEHCHQKJ-CAPFRKAQSA-N 415.603 4.764 30 40 HJEB C[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCCC#N 108823513 RYDKGMKMAJPXRL-QZWWFDLISA-N 400.523 4.999 30 40 HJEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)/C=C\CO)[C@@]4(C)CC[C@@H]32)C1 118923857 SZYRMSDOAIWBAI-FWIVEFHLSA-N 400.559 4.615 30 40 HJEB CCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(O)c(OC)c2)C2=C1CCCC2=O 408923030 OSLXGIDEJWATMC-UHFFFAOYSA-N 415.917 4.878 30 40 HJEB N#Cc1cc(C(F)(F)F)ccc1N1C[C@@H](O)C[C@H]1c1ccccc1C(F)(F)F 530429380 LOSPGVOFYISTNF-GUYCJALGSA-N 400.322 4.908 30 40 HJEB CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@H]2c1ccc([N+](=O)[O-])cc1 855439 IYGCXBHEYNDMPP-FPOVZHCZSA-N 400.434 4.637 30 40 HJEB CCCCCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O 3137961 ATLYLPICYZOLIO-UHFFFAOYSA-N 412.398 4.842 30 40 HJEB CCc1ccc(NC(=O)[C@@H](C)O/N=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1 3308288 DPVHJYQAIPSLFV-HUSFYUSLSA-N 410.905 4.774 30 40 HJEB C/C(=N\C[C@@H](C)/N=C(\C)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O 4262735 WSGCDDIRZHWQPY-KZGLVMKWSA-N 414.461 4.606 30 40 HJEB O=C(/C=C/c1ccccc1)O/N=C(\c1ccccc1)c1cncc(Br)c1 5680546 WOCUGRYYDGLSFT-SZFOBQCWSA-N 407.267 4.853 30 40 HJEB N#Cc1ccccc1COc1ccc(Br)cc1C(=S)N1CCCC1 8380278 GQBVSNZXZHHMCG-UHFFFAOYSA-N 401.329 4.671 30 40 HJEB Cc1nc(SCc2nc3scc(-c4ccco4)c3c(=O)[nH]2)c(C#N)c(C)c1C 12634059 AONFUSRUIJEBCC-UHFFFAOYSA-N 408.508 4.729 30 40 HJEB CSc1nc(C2CC2)cc(C(=O)N[C@@H](C)c2ccc(Br)cc2)c1C#N 12783691 HHSSNCAVQZSFHF-NSHDSACASA-N 416.344 4.806 30 40 HJEB Sc1nnc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1c(Cl)cccc1Cl 15987692 FEXGDGJDKCAICW-UFFVCSGVSA-N 415.309 4.813 30 40 HJEB C=CCN1c2ccc(C(=O)Nc3cccc(C)c3C)cc2-c2ccccc2S1(=O)=O 33271907 MUDACBKROXNPAA-UHFFFAOYSA-N 418.518 4.917 30 40 HJEB CC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O 35183271 IUYLXJHHKNXYNI-HSZRJFAPSA-N 406.485 4.571 30 40 HJEB N#Cc1c(NC(=O)CCN2CCC[C@@H]2Cc2ccccc2Cl)sc2c1CCC2 69923985 KHQJZVSZUXUTRB-MRXNPFEDSA-N 413.974 4.798 30 40 HJEB O=C1[C@@H](Cc2ccccc2)S/C(=N\N=C\c2ccccc2)N1[C@H]1C[C@@H]2CC[C@@H]1C2 100925590 GRQBEHXCOLDOCW-PFHRXVOJSA-N 403.551 4.752 30 40 HJEB O=C1C(=O)N(Cc2ccco2)[C@@H](c2cccc(F)c2)/C1=C(\O)c1ccc(Cl)cc1 102887238 ARDNTQJLPVQTNK-WOOAAIBNSA-N 411.816 4.694 30 40 HJEB Cc1ccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1Cl 104820807 MSJJLJCUDXQFBV-LBPRGKRZSA-N 415.639 4.782 30 40 HJEB C=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)C2CCC2)CC1 257212058 CBSVSDTZTNJOTB-UHFFFAOYSA-N 422.594 4.669 30 40 HJEB O=[N+]([O-])c1cc(Br)cc(/C=N/c2cccc(Br)c2)c1O 409106765 OXNBSSZANMIDPQ-FRKPEAEDSA-N 400.026 4.576 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccco4)nc3c1[C@H]2c1ccccc1 2245016 JSUGDBGMJDAKOB-SFHVURJKSA-N 412.449 4.552 30 40 HJEB Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)c1 5813138 PFMVEKFRDIXCAP-QHCPKHFHSA-N 412.489 4.844 30 40 HJEB Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)Nc2ccc(OC(F)F)c(Cl)c2)n1 10267114 BVWQSXJSSXNTJU-NSHDSACASA-N 411.861 4.944 30 40 HJEB CCOc1ccccc1NC(=S)NCCNc1nc2cc(C)c(C)cc2cc1C#N 35312926 UBXUEOMXZDFIKL-UHFFFAOYSA-N 419.554 4.521 30 40 HJEB O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc(Cl)cc1 102606882 KOFPEQHBFGFIHS-WOOAAIBNSA-N 411.816 4.694 30 40 HJEB Cc1ccc(/N=C\c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)cc1[N+](=O)[O-] 408542438 LOICGPZQIXVVHL-KSEXSDGBSA-N 403.394 4.948 30 40 HJEB CCOCCN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N/c1ccccc1 408928403 AVULTGDKSZWJHY-YISMEOAQSA-N 402.903 4.686 30 40 HJEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2cccc(Br)c2)c1 409074352 PYBIEPQWCUPEIY-FRKPEAEDSA-N 400.026 4.576 30 40 HJEB CCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C(C)=O)cc1)C2=O 2062784 ZSZHMTIQBGRMPO-UHFFFAOYSA-N 407.466 4.817 30 40 HJEB O=C(Nc1ccccc1)[C@@H]1CC(=O)N(c2ccccc2)/C(=N/c2ccccc2)S1 2406256 ZFGSXLKMIRDNKY-ZPKJPUMHSA-N 401.491 4.852 30 40 HJEB C=CCN1C[C@H](c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)CC1=O 4386006 ASDMRCUXNFODGP-QGZVFWFLSA-N 409.917 4.661 30 40 HJEB Cc1ccc(-n2c(N/N=C/c3ccc(F)cc3)nc3sc4c(c3c2=O)CCC4)cc1 4438431 DQYPNHMQAXPOBT-DHRITJCHSA-N 418.497 4.829 30 40 HJEB C=CCN1C(=O)c2ccccc2N[C@H]1c1cn(Cc2ccccc2)nc1-c1cccnc1 12548802 JYVUTBGTHHNDSY-RUZDIDTESA-N 421.504 4.746 30 40 HJEB O=[N+]([O-])c1cccc(/C=C2\CCC(/C=N/N=C/c3cccs3)=C2N2CCOCC2)c1 12580417 MPWYUXUALARJTK-ZXAXDRBVSA-N 422.510 4.525 30 40 HJEB COc1cc(/C=C2\S/C(=N\C3CCCC3)NC2=O)ccc1OCc1ccccc1 20987385 RHNYVMONXXZVOP-STZFKDTASA-N 408.523 4.777 30 40 HJEB CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1sc2c(c1C#N)CCCCCC2 95953284 GATDAQJEAVDGHW-UHFFFAOYSA-N 416.568 4.713 30 40 HJEB C=CC[N@@+]1(C[C@@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)C[C@H](C)O[C@H](C)C1 245239950 HTEPEXQNOOUBBQ-VJNNQTCJSA-N 418.642 4.950 30 40 HJEB N#Cc1c(NC(=O)c2ccccc2I)sc2c1CCCCC2 689183 GQPCNSNEMBEAFT-UHFFFAOYSA-N 422.291 4.746 30 40 HJEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1cc(F)ccc1F 3227498 LTWTYHAIHIDLIG-UHFFFAOYSA-N 424.428 4.783 30 40 HJEB CC1(C)CN(c2ccc(C(=O)C/C=N/OCc3c(F)cccc3Cl)cc2)C1=O 4060234 ZCNNHNRBFRSVBE-BHGWPJFGSA-N 402.853 4.627 30 40 HJEB CCOC(=O)[C@H]1C(=O)C=C(c2cccc(OC)c2)C[C@@H]1c1c(F)cccc1Cl 4919161 NFKAVPSFGLTERN-IIBYNOLFSA-N 402.849 4.807 30 40 HJEB CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1 9089477 VCQAOCFHZSZWPF-SFHVURJKSA-N 414.845 4.627 30 40 HJEB CN1/C(=C\C(=O)CSc2nncn2CCc2cccs2)C(C)(C)c2ccccc21 10197785 IVOGTCNOMKLABO-MOSHPQCFSA-N 424.595 4.555 30 40 HJEB CCCC/N=c1\scc(-c2cc(OC)ccc2OC)n1/N=C/c1ccc(C#N)cc1 12564307 ZIYSSRCHURLHJA-KEUFMJMZSA-N 420.538 4.688 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)c1ccccc1Cl 13626916 QCFMNCPYFZMNPS-FBHDLOMBSA-N 420.804 4.904 30 40 HJEB CCOc1cccc(/C=N/c2c(Br)cc(O)cc2Br)c1O 38162406 ONNZVVFFEXQAEG-QGMBQPNBSA-N 415.081 4.772 30 40 HJEB COc1cc(/C=N/c2ccc(C)cc2[N+](=O)[O-])ccc1OCc1cccc(C(=O)O)c1 408846938 KRSVAVLHKZESIA-ZMOGYAJESA-N 420.421 4.940 30 40 HJEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)ccc1OCC#N 408908235 QNZJSXGUIJWRRW-NVTWWLNUSA-N 407.495 4.610 30 40 HJEB COc1cccc(-c2ccc3c(c2)C2(CCOCC2)CN3C(=O)c2ccccc2C#N)c1 2056225295 JBDUYAHVVHFWQQ-UHFFFAOYSA-N 424.500 4.942 30 40 HJEB C=C1C[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O 608248 MDTBKPVVPCIBIT-USYNNDFZSA-N 416.945 4.918 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(CC)C[C@](C)(O)c4ccccc4)[C@H]3C[C@H]12 4364846 HTXWDJQLFQMPGP-WCQONYCWSA-N 411.586 4.530 30 40 HJEB Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)n1 4623849 LFHWBLMULRERCC-HXUWFJFHSA-N 404.853 4.826 30 40 HJEB N#Cc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 6496378 IQKFLGROZQSRQM-MYNGYRLFSA-N 410.860 4.608 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1 8771402 DKKJLDFRMUFTCE-QGZVFWFLSA-N 410.882 4.888 30 40 HJEB CCn1cc(/C=C2/Oc3c(ccc(OC(=O)C4CC4)c3C)C2=O)c2cc(OC)ccc21 8992192 FPZPUXCGPRAREW-SSDVNMTOSA-N 417.461 4.910 30 40 HJEB C=CCN/C(S)=N/N=C\c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 12374195 ZVFRJPDEKNMPPY-KSEXSDGBSA-N 424.353 4.976 30 40 HJEB CC/N=c1\scc(-c2ccc(Br)s2)n1/N=C/c1ccc(C#N)cc1 12566844 SRVAIYAIFCWKQY-OINPPHAGSA-N 417.357 4.715 30 40 HJEB C=CCn1c(SCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)nnc1-c1ccoc1C 14094668 MVTQWXQDSXOVDS-INIZCTEOSA-N 410.543 4.619 30 40 HJEB CCOc1cc(/C=N/CCCCCC/N=C/c2ccc(O)c(OCC)c2)ccc1O 18176255 CHPYMHLONHSONW-RPCRKUJJSA-N 412.530 4.994 30 40 HJEB Cc1ccc(-n2c(C)nnc2SCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1 32941789 OFIAPWBTYFZXAK-HMAPJEAMSA-N 418.566 4.857 30 40 HJEB CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C#N)c(Br)c3)c2C1 36479526 JQYVOBBMCVLZAG-UHFFFAOYSA-N 412.209 4.680 30 40 HJEB N#Cc1ccc(CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C2CC2)cc1 64987158 AAEROSWXFRQWKZ-UHFFFAOYSA-N 404.495 4.605 30 40 HJEB Cc1cc(C)c(OC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c(C)c1 95949137 YVDNXEWHRAZUOR-UHFFFAOYSA-N 405.454 4.554 30 40 HJEB C=C(C)COc1cccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c1 219780791 UOYAMGJPPQEBLD-UHFFFAOYSA-N 414.505 4.866 30 40 HJEB C=CCOc1cccc(/C=C2\C(=O)N(c3ccccc3Cl)C(C)=C2C(=O)OC)c1 409072660 RGWRYZVEPHQSCR-JXAWBTAJSA-N 409.869 4.782 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)c(O)c(Cl)c1 409402688 IVLBIJWZSJKAAE-UHFFFAOYSA-N 410.260 4.958 30 40 HJEB CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(Cl)c1O 1408511 PZUKHBMNESJWFZ-UHFFFAOYSA-N 415.917 4.878 30 40 HJEB C=CCSc1nnc2c(n1)O[C@H](c1ccc(C)s1)N(C(C)=O)c1ccccc1-2 2603008 GTDBXCYPYNIHSA-LJQANCHMSA-N 410.524 4.631 30 40 HJEB C=CCN1C(=O)[C@@H](Cc2cc(Cl)ccc2Cl)S/C1=N\N=C/c1ccco1 4866458 DGSWDVMYQXAILC-JKDMEBFPSA-N 408.310 4.649 30 40 HJEB C=CCOc1ccc(/C=C2\SC(=S)N(c3ccc(C)c(C(=O)O)c3)C2=O)cc1 5373805 HZXYTSQJAWJRHR-WQRHYEAKSA-N 411.504 4.664 30 40 HJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3cc(Cl)ccc3Cl)NC2=O)cc1 6077691 MBQUWMBXKLBVIR-OAHLLOKOSA-N 408.310 4.550 30 40 HJEB O=C(C[n+]1c(SCN2CCCCCC2=O)sc2ccccc21)c1ccccc1 27525055 AFMLXGKOBQMBRN-UHFFFAOYSA-N 411.572 4.524 30 40 HJEB COc1ccc(-n2c(C)cc(/C=C3\SC(=N)[C@@H](c4nccs4)C3=O)c2C)cc1 33655699 XYWOTTLUSAINLB-RBTJZALWSA-N 409.536 4.977 30 40 HJEB C=CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCc1ccccc1)C2 49171839 SWNDSVMYLCSNQO-GOTSBHOMSA-N 401.554 4.745 30 40 HJEB biogenic,in-vitro C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1CC=C 59135551 RCSOXLKYJIHXCV-XMHGGMMESA-N 406.413 4.626 30 40 HJEB C/C(O)=C/C(=O)c1c(C)nn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1O 100095903 XMAGPPZBGTUVNJ-TWGQIWQCSA-N 409.389 4.673 30 40 HJEB O=C(C(/C=N/O)=N/Nc1cc(Cl)cc(Cl)c1)c1ccc(Br)cc1 100467974 WOEMKWWWQRPHKY-MWQMANNASA-N 415.074 4.867 30 40 HJEB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2c1cc(C#N)c(C#N)c(O)n1 252469978 DJFWMEYJFDXCMF-BPWLUIAKSA-N 417.553 4.938 30 40 HJEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 408915022 TXCUVJQTXHSRSP-UHFFFAOYSA-N 415.401 4.645 30 40 HJEB CC(=O)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1 409292216 CZVVEPLOKVETCW-UHFFFAOYSA-N 423.428 4.617 30 40 HJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(Cl)cc3)N(C)C2=O)c(C)c1 4682477 YXWBSXFVNMJETJ-WXVFVKJXSA-N 401.919 4.547 30 40 HJEB C=CCOc1cccc(-c2nc(O)c3c(n2)Oc2ccc(Br)cc2C3)c1 6748571 PAVJSEQCCRFTOI-UHFFFAOYSA-N 411.255 4.873 30 40 HJEB C=CCn1c(S[C@@H](C)c2nc(C)no2)nc2cc(-c3ccccc3)sc2c1=O 12915011 XZSJITOGCRGCPL-LBPRGKRZSA-N 410.524 4.856 30 40 HJEB O=[N+]([O-])c1ccc(N/N=C\c2cccc3c(Br)ccc([N+](=O)[O-])c23)cc1 33368214 NSKRDSRQVXQTJI-GRSHGNNSSA-N 415.203 4.865 30 40 HJEB O=C(/C=C\Nc1ccc(I)cn1)c1ccc(Cl)cc1Cl 100392805 URHYXRHBYGZCRW-WAYWQWQTSA-N 419.049 4.802 30 40 HJEB COc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)c(C#N)c1 225780233 JNVRMWDVNCAEOZ-UHFFFAOYSA-N 405.281 4.561 30 40 HJEB Cc1cc(/N=C\c2cc([N+](=O)[O-])ccc2Cl)ccc1I 409101240 SGHSEKOTQFBJQK-IUXPMGMMSA-N 400.603 4.912 30 40 HJEB O=[N+]([O-])c1cccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)c1 3283759 VEXUNPDENUZUMX-DNTJNYDQSA-N 402.785 4.588 30 40 HJEB N#Cc1c(-c2ccc3c(c2)OCO3)ccn2nc(-c3cccc(C(F)(F)F)c3)nc12 4050909 LIKRIKQJJXXGBU-UHFFFAOYSA-N 408.339 4.682 30 40 HJEB CC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12 4450301 AKYFQVUHKRLVQW-NJYVYQBISA-N 408.288 4.984 30 40 HJEB Cc1ccc(NC(=O)CSCc2c(C#N)c(C)nn2-c2ccccc2)c(Cl)c1 6850474 JXDVVFJWYILKLN-UHFFFAOYSA-N 410.930 4.886 30 40 HJEB CCCN1C(=O)/C(=C\c2ccc(OCC(=O)OCC)cc2)S/C1=N/c1ccccc1 101852969 MEWJCBZYEHVZHJ-WYPBWKFOSA-N 424.522 4.643 30 40 HJEB C=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)C(C)(C)C)CC1 257207547 BIGBPJYZLNSRMR-UHFFFAOYSA-N 424.610 4.915 30 40 HJEB Cc1c(/N=C2\S/C(=C\c3ccc(C(F)(F)F)cc3)C(=O)N2C)cccc1C(=O)O 408944007 ZYOFCIKWXPFDCL-KMHWIDDISA-N 420.412 4.946 30 40 HJEB CCCOc1c(I)cc(/C=N\Nc2ccccc2)cc1OC 409006344 ITSUWCHFJNQEKI-UNOMPAQXSA-N 410.255 4.535 30 40 HJEB C=CCN1C(=O)[C@]2(Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)c2ccccc21 717645 CGXZHMKRXOXDIV-DEOSSOPVSA-N 415.880 4.798 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nc2sc(C)c(C)c2c1=O 2334941 NLSPRZZWBGGWRA-UHFFFAOYSA-N 413.568 4.554 30 40 HJEB CCCCCOc1ccc(C(=O)OCC(=O)Nc2sc(C)c(C)c2C#N)cc1 3352183 VPCLEJTURITCMB-UHFFFAOYSA-N 400.500 4.601 30 40 HJEB C=CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccc(Cl)cc1Cl 6303950 WJFXNSXCZPKOEF-UHFFFAOYSA-N 411.358 4.589 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1C1CCCCC1 6313071 YLHJKNMGHYSDJC-UHFFFAOYSA-N 410.465 4.660 30 40 HJEB CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)S/C1=N\c1ccc(C)cc1 8362986 GXDHKAKWYAFITO-NMSSZPRHSA-N 412.511 4.645 30 40 HJEB O=c1c2ccccc2nc(N/N=C/c2ccc(Br)cc2)n1-c1ccccc1 8873603 IXCASZXCBUAILD-OEAKJJBVSA-N 419.282 4.594 30 40 HJEB Cc1c(C#N)c(NC(=O)COc2cc(Cl)ccc2Cl)n(Cc2ccco2)c1C 9797539 CMQVVNRUYPFQNN-UHFFFAOYSA-N 418.280 4.942 30 40 HJEB COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccccc4C#N)o3)S2)cc1 15226308 MTWZONQXIZPGMO-NDENLUEZSA-N 401.447 4.718 30 40 HJEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 408911402 NEUTZBIVVPUVAI-JJFYIABZSA-N 412.833 4.800 30 40 HJEB O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/Nc2nc3ccccc3s2)o1 409039029 QJTUJDLCHZVJIC-KEBDBYFISA-N 408.395 4.609 30 40 HJEB C=CCN1C(=O)N/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1=O 409128073 RKOGZHNXHJFDNN-GZTJUZNOSA-N 403.265 4.651 30 40 HJEB COc1cccc(/N=C2\Sc3nc4c(C)cc(C)cc4cc3CN2CCCO)c1 4858452 HSAGEXUYMHATMJ-VHXPQNKSSA-N 407.539 4.838 30 40 HJEB Cc1ccc(C[C@H](C#N)Sc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 6589529 OISUSPBSPDFAIT-NHCUHLMSSA-N 422.529 4.799 30 40 HJEB C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCCc3ccccc3)c(C)c12 6624248 JRISOZOJULIVOL-UHFFFAOYSA-N 419.521 4.656 30 40 HJEB biogenic CN(C)c1ccc(/N=C2\C(=O)N(c3ccccc3)N=C2Nc2ccccc2Cl)cc1 16186421 PIMFDQURQPOYEG-DAFNUICNSA-N 417.900 4.951 30 40 HJEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccc(C)cc2)CCCN(C(=O)C2CC2)C1 19212788 UPELXFGAWIEHTD-MHZLTWQESA-N 416.565 4.526 30 40 HJEB C[C@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@H]2c1ccc(Cl)c(Cl)c1 22608267 YNLSNURNEIOQJV-UOWDBTKRSA-N 417.218 4.872 30 40 HJEB CCN1CCN([C@H](c2cccs2)[C@@H](C)/N=C(/S)Nc2cc(C)ccc2C)CC1 22941992 DIEPRJNKJIPQKC-NQIIRXRSSA-N 416.660 4.830 30 40 HJEB N#CCc1cccc(C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c1 40132599 WQZDFLUOADZVNB-UHFFFAOYSA-N 406.489 4.594 30 40 HJEB Cc1ccc(CCCN2CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC2)o1 585294537 HYJZQOMILNCSPJ-UHFFFAOYSA-N 407.543 4.867 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(F)cc1 2232355 ZXQNLMAZDKTZNM-UHFFFAOYSA-N 402.882 4.654 30 40 HJEB Cc1ccc(Nc2nnc(SCC(=O)N(CCC#N)c3ccccc3)s2)c(C)c1 2635909 BXFRTJSXTLLKBP-UHFFFAOYSA-N 423.567 4.938 30 40 HJEB O=C1[C@H](Cc2ccc(F)cc2)S/C(=N/N=C/c2ccccc2)N1Cc1ccccc1 2670574 SYGDDMFFKOPLCJ-LPSQUVOTSA-N 417.509 4.903 30 40 HJEB O=C(C1=C(C(F)(F)F)Nc2ncnn2[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 2731210 ARLWLIASBVKNIN-HNNXBMFYSA-N 422.769 4.785 30 40 HJEB CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1 4648972 DKWCCLVQFXCVGR-HSZRJFAPSA-N 415.537 4.941 30 40 HJEB CCOc1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)ccc1O 19682435 SHLVHQICWSAYFU-OVVQPSECSA-N 413.521 4.512 30 40 HJEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccc(Cl)c(Cl)c1)n1ncnc1N2 22608674 YHLNSJDXRWTMSI-ADLMAVQZSA-N 401.253 4.594 30 40 HJEB Cc1c(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)sc2nc(C(F)(F)F)ccc12 89568297 SGPYCDQNGGIOAX-NSHDSACASA-N 400.385 4.990 30 40 HJEB Cc1cc(N=C2NC(=O)/C(=C/c3ccccc3O)S2)cc(C)c1Br 408765923 RSSLXYYWPYPFPW-DHDCSXOGSA-N 403.301 4.663 30 40 HJEB O=[N+]([O-])c1ccc(/N=C/c2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 409085785 ZGVVZDYWESBXRC-UDWIEESQSA-N 408.326 4.954 30 40 HJEB COC(=O)c1ccc(/N=C\c2ccc(Sc3nc(C)cc(C)n3)c([N+](=O)[O-])c2)cc1 409114908 RGKLSCHIVZIKNM-UUYOSTAYSA-N 422.466 4.690 30 40 HJEB C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Cl)c(Cl)c1 2306611 LEURUQLWSVIOIF-UHFFFAOYSA-N 422.275 4.776 30 40 HJEB CC(C)(C)C(=O)OC[N+]1(CC#C[C@@](O)(c2ccccc2)C2CCCC2)CCCCC1 3079291 RDBUUBZGNPEXNZ-AREMUKBSSA-N 412.594 4.615 30 40 HJEB Cc1ccc(-c2ccc(/C=N\N=C3\NC(=O)[C@H](Cc4cccc(C)c4)S3)o2)cc1 4719569 DHMYLNRZDXBYNT-ZJVWCJDDSA-N 403.507 4.728 30 40 HJEB CN(C)c1ccc(/C=N/Nc2nc(C(Cl)(Cl)Cl)nc3ccccc23)cc1 5174412 ZXTUVMLGBQOISK-SSDVNMTOSA-N 408.720 4.969 30 40 HJEB C#CCOc1ccc([C@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc1 6679098 MRGPHEYVHDDVPO-VGOFRKELSA-N 417.534 4.664 30 40 HJEB COC(=O)Nc1sc(N/N=C/c2ccc(N(C)C)cc2)nc1-c1cccs1 8845983 MKAOOXGFJBUBJX-YBFXNURJSA-N 401.517 4.562 30 40 HJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1 9412593 FHCKITZRNNDETB-FQEVSTJZSA-N 422.437 4.538 30 40 HJEB CCOC(=O)C1=C(C)N/C(=C\c2cc(C)n(-c3cc(Cl)cc(Cl)c3)c2C)C1=O 16682318 CQLQTWOXKVNXHM-WSVATBPTSA-N 419.308 4.751 30 40 HJEB C=C(C)Cc1c(O[C@@H](C)C(=O)O)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 20759686 FRWOKRGKIUVKRC-AWEZNQCLSA-N 412.445 4.562 30 40 HJEB biogenic O=C1N/C(=N/c2ccccc2F)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 35646802 CGWZUWQGHXEOKY-WQRHYEAKSA-N 409.398 4.886 30 40 HJEB CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OC(F)(F)F)cc1 97939627 ONTXGHHHVQJMQH-QGZVFWFLSA-N 414.424 4.727 30 40 HJEB C=C1[C@H]2CC[C@]3(O)[C@@](CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]43C)(C2)[C@H]1OC(=O)/C(C)=C\C 100059816 CSECYHNWAWCJBQ-HTFUWNAVSA-N 416.558 4.643 30 40 HJEB biogenic,in-vitro COc1ccccc1[C@H]1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CCC2 876584 UTCILXYUGBDCPO-QHCPKHFHSA-N 402.494 4.610 30 40 HJEB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N\c1ccc(C)c(Cl)c1 4572823 INAVTWYUQVZHJY-NKWDDMGQSA-N 415.946 4.937 30 40 HJEB C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)[C@H](C)Oc1ccc(Cl)c(C)c1 7780968 HELULPOYJOZWGW-INIZCTEOSA-N 411.889 4.681 30 40 HJEB N#Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3[C@H]2c2c[nH]c3ccccc23)cc1 13957635 NOXNSCVKNJBDRR-VWLOTQADSA-N 420.472 4.614 30 40 HJEB COc1cc2c(cc1OC)/C(=N\N=C1\CCCc3cc(OC)c(OC)cc31)CCC2 17047672 IVQUESHDZZRBEX-DQIQZUARSA-N 408.498 4.587 30 40 HJEB Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N(C)Cc3cccc(C#N)c3)c12 40133025 AQVRNQQWGYMNMM-UHFFFAOYSA-N 401.514 4.516 30 40 HJEB O=S(=O)(Nc1cccnc1)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 100393597 QEPGXJSKWDKDPC-SSDVNMTOSA-N 406.294 4.940 30 40 HJEB CCN1C(=O)/C(=C\c2c(C)[nH]c3ccccc23)S/C1=N\c1ccc(C(=O)OC)cc1 408906407 BIJDKCIVXIVJAD-UHCYRAGWSA-N 419.506 4.887 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(Nc2ccccc2)s1 2625969 IMAPSNZLBAQQLV-UHFFFAOYSA-N 401.904 4.538 30 40 HJEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc(Br)cc2)c1 3155739 QRZVLZQZADSJMX-FRKPEAEDSA-N 400.026 4.576 30 40 HJEB CC/N=C1/S/C(=C/c2ccc(-c3ccc(C(=O)OC(C)C)cc3)o2)C(=O)N1CC 4649359 LAGSSNVALJKICQ-PIJRJAKLSA-N 412.511 4.824 30 40 HJEB C=CCn1c(CC)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(C)cc(C)c1 4820240 VHBGNMSRMMQSHZ-UHFFFAOYSA-N 409.493 4.649 30 40 HJEB N#CCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2ccccc21 5902303 XECIXJRGMCJXPR-UHFFFAOYSA-N 404.417 4.700 30 40 HJEB Cc1ccc([C@H](NC(=O)CCc2c(C)nn(CCC#N)c2C)c2ccccc2)cc1C 13014297 YNNZSTGXRACFMV-AREMUKBSSA-N 414.553 4.869 30 40 HJEB O=C(/C=C/c1ccc(OCC(=O)c2cc3ccccc3oc2=O)cc1)c1ccccc1 13406683 WKVSQMZZRJLJJT-NTCAYCPXSA-N 410.425 4.951 30 40 HJEB C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1ccc(Br)o1 13606846 ZZWTUHZIFRRAGR-UHFFFAOYSA-N 422.666 4.574 30 40 HJEB COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccccc2)c1 13682128 NBANYEMMNOJSAS-MWTRTKDXSA-N 416.477 4.958 30 40 HJEB CCc1ccccc1NC(=O)CSc1nc(O)c(C#N)c(-c2ccc(Cl)cc2)n1 15859811 KROSTNPGXIVIKQ-UHFFFAOYSA-N 424.913 4.667 30 40 HJEB C=CCOc1ccccc1/C=C1/SC(=S)N(c2cc(C(=O)O)ccc2C)C1=O 35039162 CKTHXLHXRZUVQO-LDADJPATSA-N 411.504 4.664 30 40 HJEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@H]1c1ccc(CC)cc1 97104927 KAZWEUZOVIZPCS-URXFXBBRSA-N 408.494 4.586 30 40 HJEB CCC(=O)C1=C(NCCc2c(C)[nH]c3ccccc23)C[C@H](c2ccccc2)CC1=O 100139583 UJNPQBGKOFDCAO-IBGZPJMESA-N 400.522 4.988 30 40 HJEB O=C1C(=O)N(CCc2c[nH]c3ccccc23)[C@@H](c2ccccc2)/C1=C(\O)c1ccccc1 102701912 WOEAPSIMAIDXJA-NXLSWJSLSA-N 422.484 4.832 30 40 HJEB Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OCc2cccc(Cl)c2)cc1 408814424 PKLYICHOKLXIMJ-OEAKJJBVSA-N 414.914 4.540 30 40 HJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2)o1 409286853 QZDFTCNSBZIBDM-UHFFFAOYSA-N 422.282 4.864 30 40 HJEB Clc1cccc(N=C2NCCOCCOc3ccccc3Oc3ncccc32)c1 643572430 XFZBRENSDYYXSR-UHFFFAOYSA-N 409.873 4.604 30 40 HJEB C=CCN1C[C@@H](c2nc3ccccc3n2CCCOc2cc(C)ccc2C)CC1=O 4910371 SKMOZYOMFORMRC-FQEVSTJZSA-N 403.526 4.624 30 40 HJEB O=C(Nc1nc2ccccc2n1Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F 8989894 URNOKBAYSIAQJP-UHFFFAOYSA-N 419.300 4.856 30 40 HJEB Cc1ccc2cc(C#N)c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nc2c1 906818 CLHQNQVMAFZRGT-UHFFFAOYSA-N 418.547 4.958 30 40 HJEB N#Cc1ccc(NC(=O)N(CCc2ccccc2)CCc2nc3ccccc3[nH]2)cc1 1360709 OFZPRJFMIMRDQG-UHFFFAOYSA-N 409.493 4.754 30 40 HJEB COc1c(I)cc(/C=N/c2ccc(C)c(C)c2)cc1[N+](=O)[O-] 5546581 SAYNWPSRGPJJAS-GIJQJNRQSA-N 410.211 4.575 30 40 HJEB C[C@H](Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1ccccc1C#N 7293790 GPVZCCLLCHLZIJ-HNNXBMFYSA-N 404.853 4.849 30 40 HJEB C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc(Cl)cn3)c(=O)oc2c1C 13625672 IWAFMNZKIKXDTR-UHFFFAOYSA-N 412.873 4.594 30 40 HJEB C=CCn1c(SCC(=O)N(CCC)C2=CCCCC2)nnc1-c1ccoc1C 32719034 KGQXPBOMCVMZSH-UHFFFAOYSA-N 400.548 4.821 30 40 HJEB C[C@@H](c1cccs1)N(C)CC(=O)Nc1c(C#N)c2c(n1-c1ccccc1)CCCC2 32824030 UTXAKMWAPQAEOH-KRWDZBQOSA-N 418.566 4.921 30 40 HJEB Cc1ccc(/N=C2/c3cc([N+](=O)[O-])ccc3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 104180865 ZKFKWLVDFKIUNP-MRCUWXFGSA-N 404.338 4.869 30 40 HJEB CCn1c(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)nc2ccccc21 408692632 RFXAWWGXYYAHIS-LPYMAVHISA-N 405.414 4.679 30 40 HJEB CCOc1cc(/C=N/Nc2nc3ccccc3s2)cc(Br)c1OC 408884190 SZGFBLNRMDOYFB-VXLYETTFSA-N 406.305 4.912 30 40 HJEB CCN1C(=O)/C(=C\c2ccc(OC(C)C)cc2)S/C1=N\c1ccc(C(=O)OC)cc1 408908306 RHNNCTZVLNJOKC-ZSICUCBDSA-N 424.522 4.884 30 40 HJEB C#CCN1C(=O)S/C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)C1=O 409143657 DELGLOWKPRVTQF-JWGURIENSA-N 416.502 4.780 30 40 HJEB CCOc1ccc(/N=C2/S[C@H](Cc3ccc(OC)c(Cl)c3)C(=O)N2CC)cc1 409162406 VDHXBGWUIBGGDT-KSHDEOPHSA-N 418.946 4.941 30 40 HJEB CCOC(=O)c1ccc(/N=C2/C(=O)N3c4c2cc(OC)cc4[C@@H](C)CC3(C)C)cc1 1411216 IKZVKFZGIZOSAY-SHLVRQGHSA-N 406.482 4.625 30 40 HJEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(C)cc1 4794170 XDYPRHPUIXIMJL-QHQVFXOCSA-N 411.552 4.998 30 40 HJEB Cc1ccc(O)c(/C=N/c2nc3cc(Br)c(Br)cc3n2C)c1 16284627 OXNBFAPZCQGECG-UFWORHAWSA-N 423.108 4.863 30 40 HJEB Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2nc(-c3ccco3)oc2O)cc1 16310593 NHXAMYYKXPRYJT-LPYMAVHISA-N 423.450 4.500 30 40 HJEB CCOc1ccc2nc(NCCNC(=O)Nc3ccc(C(C)C)cc3)c(C#N)cc2c1 20150300 PYZBEPQHFJGRGP-UHFFFAOYSA-N 417.513 4.862 30 40 HJEB COc1ccccc1CN/N=C/c1cc(Cl)ccc1OCc1ccc(C#N)cc1 20762798 ARYUVDZCVHMXGX-JFLMPSFJSA-N 405.885 4.923 30 40 HJEB C=CCN(Cc1coc(-c2ccccc2)n1)S(=O)(=O)c1cccc(C(F)(F)F)c1 21941102 GGNINWUKNOPSPB-UHFFFAOYSA-N 422.428 4.737 30 40 HJEB CCOc1ccccc1/N=C1\SC[C@H](C)N1C(=O)c1cncc(Br)c1 28605157 BAMIKFCLBBHTDU-LCDJAWGCSA-N 420.332 4.508 30 40 HJEB Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3ccc(Br)cc3)S2)c1 83316692 KXNKUJZQPCCPEX-YVLHZVERSA-N 401.329 4.826 30 40 HJEB Cc1cccc(/N=C2/S[C@@H](CC(=O)Nc3cccc(Cl)c3C)C(=O)N2C)c1 101650904 LFQDDIAXXACLIM-XGIGFIBQSA-N 401.919 4.547 30 40 HJEB CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)SC1=Nc1ccc(N(C)C)cc1 408962003 WVLKFBPHZBFVEJ-OUUDUQSLSA-N 420.582 4.977 30 40 HJEB CCN1C(=O)/C(=C\c2cc(Cl)cc([N+](=O)[O-])c2O)S/C1=N/c1ccc(F)cc1 409248434 KHJNZHGEFZGAKN-FNGWJHHRSA-N 421.837 4.717 30 40 HJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccccc3[N+](=O)[O-])c2C#N)C1 695579 VXXXZVFGFISABN-ZDUSSCGKSA-N 413.499 4.696 30 40 HJEB Clc1ccccc1CSc1nncn1/N=C/c1ccc(Br)cc1 1917936 ZPFYYFOLPLHJBA-AWQFTUOYSA-N 407.724 4.869 30 40 HJEB O=C(OCC#CCSc1cccc2cccnc12)c1ccc(Br)cc1 4690046 LFGGRMBVSWHFNQ-UHFFFAOYSA-N 412.308 4.950 30 40 HJEB Cc1cccc(CN2c3ccccc3C(=O)/C(=C\Nc3cccc(F)c3)S2(=O)=O)c1 20132817 SIVOUTWEVPLERT-HYARGMPZSA-N 422.481 4.620 30 40 HJEB Cc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2c(C(=O)Nc3ccc(F)cc3)cnn21 44858703 ONIOIEAROHLTHI-JOCHJYFZSA-N 416.456 4.605 30 40 HJEB CCN(C(=O)c1cc(Cl)cc(Br)c1O)[C@H](C)c1ccc(C#N)cc1 96004311 DMDGFSNYDDKTFO-LLVKDONJSA-N 407.695 4.903 30 40 HJEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cccc(Cl)c1 409078744 CUIOSBNQQKEUBP-MPSNRTQHSA-N 412.876 4.566 30 40 HJEB N#C[C@H](NC(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1)c1cccc(C(F)(F)F)c1 505941842 DVUSNHJTPGGCLO-IKGGRYGDSA-N 423.232 4.952 30 40 HJEB N#C[C@H](NC(=O)[C@H]1C[C@H]1c1ccc(Br)cc1)c1cccc(C(F)(F)F)c1 505941843 DVUSNHJTPGGCLO-ULQDDVLXSA-N 423.232 4.952 30 40 HJEB CCCc1ccc(CN2CCCC[C@H]2c2csc(Nc3ccc(C#N)nc3)n2)o1 585294840 VKKPRQGMZNGSPB-NRFANRHFSA-N 407.543 5.426 30 40 HJEB CC1=C(c2ccc(NN=C3C(=O)CCCC3=O)cc2)C(=O)[C@@H](c2ccccc2)[C@H]1C 1554503589 ORBQGSCVJJVFIN-OYHNWAKOSA-N 400.478 4.553 30 40 HJEB CSc1ccc(Cl)c(C(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c1 6609605 VAUGZHAWBKVINJ-UHFFFAOYSA-N 416.930 4.782 30 40 HJEB O=C(/C=C/c1ccccc1)Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O 8764262 BRTDUYLISJTEIZ-ORSAQNTLSA-N 412.397 4.650 30 40 HJEB biogenic CCOc1cc(/C=C/C(=O)c2cc(OC)ccc2OC)cc(Br)c1OC 13137369 BMPPLONVPCCTNO-SOFGYWHQSA-N 421.287 4.770 30 40 HJEB COc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-] 14426042 NCQQDKWAEYHGLK-CYBMUJFWSA-N 413.499 4.940 30 40 HJEB C[C@@]1(/C=N\Nc2nnc(N/N=C/[C@@]3(C)CCC=CO3)c3ccccc23)CCC=CO1 17418203 IIIUVQDDJAPYDT-YUNWPLAWSA-N 406.490 4.591 30 40 HJEB CN(C)/C=C(/C(=O)c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 100254856 LLDCBHDXKHLXJF-YBEGLDIGSA-N 418.729 4.706 30 40 HJEB CCCCN1C(=O)/C(=C\c2ccc(N3CCOCC3)o2)S/C1=N/c1ccccc1 100297468 GMPFTFRWUHRMSO-ZDBDPVBJSA-N 411.527 4.520 30 40 HJEB COc1cccc(/C=C/C(=O)/N=C2\c3ccccc3CN2c2ccc(C#N)cc2)c1OC 102927109 NPPOCGTXFCLERJ-YTUGXWNXSA-N 423.472 4.582 30 40 HJEB C=CCOC(=O)/C=C/c1cc(Cl)c(OCc2cccnc2)c(Br)c1 226341712 DWGFCRGGXWRZSK-AATRIKPKSA-N 408.679 4.819 30 40 HJEB COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1OCc1ccccc1Cl 408898433 LFQYPKSYZOYJAU-FOKLQQMPSA-N 412.833 4.677 30 40 HJEB CC[C@H](C)Oc1c(Cl)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC 409370088 KTMLLCCJXHEATK-KKBVUKDESA-N 422.825 4.788 30 40 HJEB C=CCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nnc1C1CCCCC1 3423766 HPUYNVMWUGGWBK-FQEVSTJZSA-N 410.587 4.798 30 40 HJEB Cc1ccc(/N=C2/NC(=O)[C@H](CC(=O)Nc3cc(Cl)ccc3C)S2)cc1Cl 8385341 ZXAXBJKKNRNWCI-INIZCTEOSA-N 422.337 4.858 30 40 HJEB COc1ccc(OC)c(CNC(=O)c2ccccc2Sc2ccccc2C#N)c1 27503801 YOFDYALSUJKCPS-UHFFFAOYSA-N 404.491 4.657 30 40 HJEB Cc1ccc(NC(=S)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c(C)c1 35292304 CQWXHBVLCBXEPU-UHFFFAOYSA-N 403.555 4.739 30 40 HJEB O=S(=O)(Nc1cccnc1)c1ccc(/N=C/c2c(Cl)cccc2Cl)cc1 100403702 WJRWNRYKWBYRIE-WSDLNYQXSA-N 406.294 4.940 30 40 HJEB C/C(=N\C1CCCCC1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O 100699235 DTDSLHKBWXUTSI-FOKLQQMPSA-N 408.449 4.936 30 40 HJEB C=CC[N+]1(C[C@H](O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)C[C@H](C)O[C@@H](C)C1 226069150 HTEPEXQNOOUBBQ-FUDKSRODSA-N 418.642 4.950 30 40 HJEB CCOC(=O)c1ccc(/N=C/c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)cc1 408543665 RZQNUYPWHWFVSF-DHRITJCHSA-N 416.433 4.908 30 40 HJEB CN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)SC1=Nc1cccc(C(=O)O)c1 408959552 AVDFYZNGUBENAU-KWKLDLJFSA-N 421.522 4.609 30 40 HJEB CCN1C(=O)/C(=C\c2ccccc2OC(C)C)S/C1=N\c1cccc(C(=O)O)c1 409052368 CZQXXYYLYFZCMB-NMSSZPRHSA-N 410.495 4.796 30 40 HJEB O=[N+]([O-])c1cc(/C=N/c2ccc(O)cc2)ccc1Sc1n[nH]c(-c2ccccc2)n1 409190936 BUMYVAVNDAQACM-LPYMAVHISA-N 417.450 4.987 30 40 HJEB N#Cc1c(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)sc2c1CCCC2 2649431 MGBQDHHUXJPMIH-QGZVFWFLSA-N 422.579 4.884 30 40 HJEB CN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(Cl)c2)SC1=S 9236616 ZFLKEEPEHIWUCY-RQZCQDPDSA-N 400.912 4.622 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccccc2F)no1 9374995 CPDYOGWQCMSLJX-HXUWFJFHSA-N 418.380 4.651 30 40 HJEB N#CCn1c(CN2CC[C@H]3CCCC[C@@H]3C2)nc2scc(-c3ccccc3)c2c1=O 9515700 BKOOOXRYZWWMHD-IEBWSBKVSA-N 418.566 4.661 30 40 HJEB C=CCn1c(S[C@H](C)c2nc(C)no2)nc2cc(-c3ccccc3)sc2c1=O 12915005 XZSJITOGCRGCPL-GFCCVEGCSA-N 410.524 4.856 30 40 HJEB COc1ccc(C(=O)OCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1 13406636 WPGBXKIPGJISEU-CXUHLZMHSA-N 402.446 4.827 30 40 HJEB COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1Cl 17092052 DNQDPBUSTWXCBM-JTQLQIEISA-N 419.959 4.533 30 40 HJEB CSc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3ccco3)CC1=O)N2 19960120 LOOOHNJIBUPXKB-KPZWWZAWSA-N 412.902 4.662 30 40 HJEB Cc1cccnc1N1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1Cl 27061638 KNRNNUGCKULIDZ-LJQANCHMSA-N 404.853 4.826 30 40 HJEB Cc1cccc(NC(=O)C[C@@H]2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)c1C 100628245 RYWZMSHNXXYYPV-NPNYCVGBSA-N 424.551 4.503 30 40 HJEB Cc1ccc(C)c(NC(=O)C[C@H]2S/C(=N/c3ccc(Cl)cc3C)N(C)C2=O)c1 101649884 ZVYVNJWOCFNOLI-JQBIEYAESA-N 415.946 4.855 30 40 HJEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccccc2)/C1=C(\O)c1ccco1 102798741 MHCZIJKDDVTKMD-SELCWUDQSA-N 420.421 4.655 30 40 HJEB CC/N=C1\S/C(=C\c2cccn2-c2ccc(Br)cc2)C(=O)N1CC 408856520 JAEYJHUNLRLCBS-SOBIRXOSSA-N 404.333 4.552 30 40 HJEB CCN1C(=O)/C(=C\c2c(C)n(C)c3ccccc23)S/C1=N\c1ccc(C(=O)O)cc1 409059457 REXVOIVLVWCKLK-PGBYLALNSA-N 419.506 4.809 30 40 HJEB Cc1nc2sccn2c1CN1CCC[C@@H]1c1csc(Nc2cc(C#N)ccn2)n1 585295334 VRBYVXQSLIAKTH-MRXNPFEDSA-N 421.555 4.508 30 40 HJEB O=C(c1cc(F)ccc1OCc1ccccc1)[C@@H]1O[C@@H]1c1ccc2c(c1)OCCCO2 4070542 BCMDGXDRJCDIAR-RPBOFIJWSA-N 420.436 4.889 30 40 HJEB CC(=O)N(C1=C(N2CCCC2)C(=O)c2ccccc2C1=O)c1ccc(C(C)C)c(C)c1 4105648 ONFBQDRRMJEMPO-UHFFFAOYSA-N 416.521 4.858 30 40 HJEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccnc2)cc1 6089862 QWWRKOWGPYNDBJ-JOCHJYFZSA-N 414.461 4.572 30 40 HJEB C[C@@H]1CCCN(CN2C(=O)/C(=N\c3cccc(C(F)(F)F)c3)c3ccccc32)C1 6265982 LPRKJRQPJHJQEV-XXQDRHBBSA-N 401.432 4.862 30 40 HJEB C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1ccccc1C 8365546 DVWOAJXFDPUWCI-OAHLLOKOSA-N 413.572 4.632 30 40 HJEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1Cc1ccco1 9427890 KFYVKQWUMHBIDI-HXUWFJFHSA-N 423.852 4.720 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)Oc1cc(C)cc(C)c1 13868501 JJXXAHIJRKURTB-SFHVURJKSA-N 422.554 4.952 30 40 HJEB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C#N)(c5ccccc54)[C@H]3C2=O)cc1Cl 18173710 GJWOWPOUOGIDTG-FGEXJBCWSA-N 424.887 4.723 30 40 HJEB COc1c2c(cc3c1[C@@H](CC(=O)/C=C/C1=C(C)CCCC1(C)C)N(C)CC3)OCO2 20113560 LXWQRNTZFGLEAV-NDDJGDGRSA-N 411.542 4.995 30 40 HJEB biogenic Cc1csc([C@H](C#N)C(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)n1 40089620 BZRDMPSRKYANPK-QGZVFWFLSA-N 409.536 4.507 30 40 HJEB O=[N+]([O-])c1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 409071327 NSEVVKXTYDCPBQ-FYJGNVAPSA-N 416.842 4.767 30 40 HJEB O=C(NCc1ccccc1)c1c(/N=C/c2ccc(O)cc2O)sc2c1CCCC2 1413042 RFPGAVVNXZJPBB-AFUMVMLFSA-N 406.507 4.719 30 40 HJEB Cn1cc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)c2ccccc21 2444721 CJTOAIDUFXZBQI-LICLKQGHSA-N 412.312 4.832 30 40 HJEB COc1ccc2c(C)cc(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc2c1 3370445 OURNCLQAUYVGIL-UHFFFAOYSA-N 409.486 4.730 30 40 HJEB CCOc1ccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)cc1 9261637 MRRIFFWPSOWTMS-LPYMAVHISA-N 423.429 4.755 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OCc4ccccc4)ccc3C2=O)c(OC)c1OC 12858284 COADNDJOZMHJLN-XKZIYDEJSA-N 418.445 4.908 30 40 HJEB biogenic COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC(C)C)cc1 13494565 CBPSBXKFIYDUBV-LDLFBNOTSA-N 420.509 4.705 30 40 HJEB N#Cc1nc(-c2cccnc2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCCCC1 35673087 SZDVAIWWHAFBMD-HXUWFJFHSA-N 407.905 4.901 30 40 HJEB C=CCN1C(=O)N/C(=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)C1=O 39556399 WPPQPVQAOJMKGN-HZHRSRAPSA-N 407.473 4.922 30 40 HJEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1Cl)c1cccs1 85409722 SCVSJJBDCPZLPU-AWEZNQCLSA-N 402.884 4.641 30 40 HJEB C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(OC)cc3)N(CC(C)C)C2=O)cc1 97466930 QGMCJIYLRIANSG-HLTANSAUSA-N 420.534 4.967 30 40 HJEB O=C1/C(=N\Nc2cccc(C(F)(F)F)c2)c2cc(Cl)ccc2N1C1CSC1 223739112 VVXPNHHWAMVDKC-JLPGSUDCSA-N 411.836 4.637 30 40 HJEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCC#N 408814022 GUGRJEJJMXNVOC-RGEXLXHISA-N 406.463 4.567 30 40 HJEB CN(C)c1ccc(-n2cccc2/C=N\c2cccc(I)c2)cc1 408851195 WFYGLLWVBQLACB-STZFKDTASA-N 415.278 4.899 30 40 HJEB Cc1ccc(Nc2nnc(SCC(=O)N(CCC#N)c3ccccc3)s2)cc1 2617380 QHQZLVALAARNLU-UHFFFAOYSA-N 409.540 4.629 30 40 HJEB N#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 2634904 FKTBLSPBJGGUBX-UHFFFAOYSA-N 423.501 4.808 30 40 HJEB C=CCN(Cc1ccc(Cl)s1)Cn1nc(-c2ccccc2OC)n(C)c1=S 24082312 OXVXOQNHGWHRDF-UHFFFAOYSA-N 420.991 4.987 30 40 HJEB COc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccc(C)cc1 33699788 TYIURCVWJGBBKW-LZYBPNLTSA-N 416.271 4.661 30 40 HJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1Cl 35164374 UVHRJDHGPIIQLQ-OAQYLSRUSA-N 420.981 4.917 30 40 HJEB N#CCc1ccc(NC(=O)[C@H]2CCCN(Cc3c(Cl)cccc3Cl)C2)cc1 38849854 QDIYHQIWHWFVLZ-INIZCTEOSA-N 402.325 4.910 30 40 HJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccccc2F)sc1C 102878491 IJTBUUYVTKOQMI-UYTDBDHRSA-N 414.483 4.587 30 40 HJEB Cc1cc(C)c(/N=C2\S[C@@H](CC(=O)Nc3c(C)cccc3C)C(=O)N2C)c(C)c1 103649879 ZGLYTVLWXSAIBD-AIUXHPFZSA-N 409.555 4.819 30 40 HJEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1cccc(Br)c1 409128094 HKPSTZKYRLZEMX-ZROIWOOFSA-N 421.703 4.503 30 40 HJEB CCCCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409155650 MDIPMOOKCRNBSU-BKUYFWCQSA-N 422.506 4.982 30 40 HJEB C=CCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1OC 409278012 COXYUIRAMRUYAQ-UHFFFAOYSA-N 417.509 4.900 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O)c1ccc(Br)cc1 2420213 CYTWMUFZZCOHPT-ZDLGFXPLSA-N 411.207 4.878 30 40 HJEB CCc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)cc1 4632279 KXVAUPPNGKPBQZ-HXUWFJFHSA-N 413.539 4.704 30 40 HJEB Clc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)cc1 5349080 PPUSMWCWDWHXHP-AUEPDCJTSA-N 411.918 4.812 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1-c1cccc(C)c1 6479035 XDBCCTYMJXNYSN-UHFFFAOYSA-N 410.568 4.892 30 40 HJEB C=C(C)COc1ccc2c(C)c(CC(=O)N[C@@H](C)CCc3ccccc3)c(=O)oc2c1 6624045 NHGKYFOFHDHHCI-SFHVURJKSA-N 419.521 4.736 30 40 HJEB biogenic C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2c(ccc3ccccc32)oc1=O 13139412 KNRJSECZTYLIPA-WSDLNYQXSA-N 418.365 4.599 30 40 HJEB C[C@H](Oc1ccccc1C#N)C(=O)Nc1nc(-c2ccc(F)cc2Cl)cs1 29823394 XHISSOSIVOKVNW-NSHDSACASA-N 401.850 4.880 30 40 HJEB C=C(Br)CNC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2 101191453 BNZNBUCNWFNXGP-KAMYIIQDSA-N 409.283 4.953 30 40 HJEB O=C(OCCCF)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 169795684 GTRWVQHQVHYVLL-UHFFFAOYSA-N 404.147 4.603 30 40 HJEB CCOCCN1C(=O)/C(=C/c2ccc(OC)c(Cl)c2)S/C1=N/c1ccccc1 408928696 DMXKKUJVAZJELD-QUUARBKMSA-N 416.930 4.989 30 40 HJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(Cl)s1 720034 SKAPESQAESKZGL-QOJFYFMMSA-N 402.903 4.632 30 40 HJEB O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1ccc(Oc2ccccc2)cc1 2222202 NYEDSYXYTLRYMR-UHFFFAOYSA-O 410.497 4.820 30 40 HJEB CCC[C@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccc(F)cc2)C1=O 2352389 JSJPIAIVPIZYMC-DJJQPEHWSA-N 412.534 4.526 30 40 HJEB Cc1ccc(C/N=C/c2c(NCc3ccc(C)cc3)nc3c(C)cccn3c2=O)cc1 2712587 ZUKRFFKJUPNKAV-WPWMEQJKSA-N 410.521 4.851 30 40 HJEB COc1c(Cl)cc(Cl)cc1C(=O)Nc1nnc(/N=C/c2cccs2)s1 3227342 IMRJVMMKNXCPNS-CNHKJKLMSA-N 413.311 4.918 30 40 HJEB COc1cccc(-c2nc3n(n2)[C@@H](c2ccccc2Cl)C2=C(CCCC2=O)N3)c1 4279840 QUSALJBTUQAJLG-FQEVSTJZSA-N 406.873 4.629 30 40 HJEB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1/N=C/c1ccc(OC(F)F)cc1 4964374 QFCWZLGUUCEQIV-OEAKJJBVSA-N 408.470 4.522 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccccc2)no1 9328519 JHMZPBYGKDLIHC-FQEVSTJZSA-N 400.390 4.512 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc([C@@H](C)CC)cc2)nnc1-c1ccncc1 16789434 UDEGNWFFNDUKNL-INIZCTEOSA-N 407.543 4.770 30 40 HJEB CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1cccc(Br)c1)C2=O 20646657 ZVOJJVJYDFQZGR-WQRHYEAKSA-N 402.288 4.613 30 40 HJEB O=C(O)c1cccc(Cn2cc(/C=N\Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)c1 408907972 AAGSVVAOYYGXQZ-CFRMEGHHSA-N 414.421 4.742 30 40 HJEB CC/N=C1/S/C(=C/c2ccc(N(CC)CC)c(Br)c2)C(=O)N1CC 408931526 MTDRSZBPUPIMRB-UIJPVKIYSA-N 410.381 4.607 30 40 HJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccn2C)cc1C(C)C 409297525 TZXZWWMOUIWRPG-UHFFFAOYSA-N 414.509 4.725 30 40 HJEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2C)ccc1OCc1ccc(C(=O)O)o1 409385993 PNBBMOPFEQDPLH-SSDVNMTOSA-N 410.382 4.533 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccc(F)cc1 2239609 MVRBAGSTLXPNLF-UHFFFAOYSA-N 416.909 4.963 30 40 HJEB CCOC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CC/C2=C\c1ccco1 4734548 JVABCTNUJCZKEW-SDNWHVSQSA-N 406.463 4.948 30 40 HJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)Oc1ccccc1 16490608 KATACYOJMHKXCI-RUZDIDTESA-N 414.461 4.866 30 40 HJEB Brc1ccc(-c2nn(-c3ccccc3)cc2/C=N/C[C@@H]2CCCO2)cc1 18325275 NPWSIZPOYPNIHD-IYHCKTHZSA-N 410.315 4.900 30 40 HJEB Cc1cccc(-n2c(-c3c[nH]c4ccccc34)nn(CN(C)CCC#N)c2=S)c1 25703337 FHCRQDATAFIKFP-UHFFFAOYSA-N 402.527 4.663 30 40 HJEB Cc1cc(C)c2nc(NCCCNC(=O)Nc3ccc(F)cc3F)c(C#N)cc2c1 35312788 YUNRXVCAIPSYAS-UHFFFAOYSA-N 409.440 4.625 30 40 HJEB Cc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)cc1C 38653657 KQQGQHVQODKPPW-UHFFFAOYSA-N 402.473 4.718 30 40 HJEB CCCCCCCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12 98045603 GTASRGYMGIXSHO-XMMPIXPASA-N 403.526 4.800 30 40 HJEB CCCOc1cccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)c1 409061176 XSGVCYXQUKLQTO-XGHAMVSDSA-N 410.495 4.798 30 40 HJEB CCN1C(=O)/C(=C\c2ccccc2OC(C)C)S/C1=N\c1ccc(C(=O)O)cc1 409067012 ISAWFTZAQXRUHD-NMSSZPRHSA-N 410.495 4.796 30 40 HJEB Cc1ccc(C(=O)/N=C2\SCCN2C(=O)c2ccc(C)cc2Cl)c(Cl)c1 4703818 AIVQQPKYSVAAJL-QOCHGBHMSA-N 407.322 4.996 30 40 HJEB COc1cccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1 8686717 DEICHIKPKMWEFD-OVCLIPMQSA-N 407.491 4.701 30 40 HJEB aggregator O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(F)cc1 15304193 PJCIQUHXAYRLGO-FQEVSTJZSA-N 418.380 4.517 30 40 HJEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@H](C)C[C@@H](C)C3)C2=O)cc1OC 20650344 WWXWGNFWMFEOGA-WYIUDDKKSA-N 423.509 4.504 30 40 HJEB biogenic N#Cc1cccc(NC(=O)N(CCc2nc3ccccc3[nH]2)Cc2ccc(F)cc2)c1 35314993 TTWTXJZBBNYTBS-UHFFFAOYSA-N 413.456 4.850 30 40 HJEB CCCCCCCC1=NN2C(=N)/C(=C/c3ccc(OC(C)=O)cc3)C(=O)N=C2S1 97964976 DRFWPZRBQYZNNG-MWQVBJQISA-N 412.515 4.592 30 40 HJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)cc1C 101649721 YNBYLCPZRCCPAM-LWYOUWALSA-N 424.551 4.503 30 40 HJEB C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc2ccccc2c1 225064044 QODAKKUAIZNUSG-UHFFFAOYSA-N 415.898 4.661 30 40 HJEB CC/N=C1\S/C(=C\c2ccc(OCc3ccccc3C)c(OC)c2)C(=O)N1CC 408841821 LUFHGVILWAFKJK-PZUCIDFCSA-N 410.539 4.895 30 40 HJEB Cc1cccc(N/C(S)=C(/C(=O)c2ccc(OC(F)F)cc2)[n+]2ccccc2)c1 3293841 RDYCKKVNHNRHQJ-UHFFFAOYSA-O 413.469 4.935 30 40 HJEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1Oc1ccccc1 6351649 VTCMJHWZIXPFNH-UHFFFAOYSA-N 406.825 4.799 30 40 HJEB N#Cc1ccc(-c2ccccc2)nc1SCCC(=O)OCC(=O)c1ccc(F)cc1 13579562 UHUCNZJIOLTCMY-UHFFFAOYSA-N 420.465 4.668 30 40 HJEB Cc1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)c(C)c1 13787275 GSMADWMWBOCRHW-UHFFFAOYSA-O 415.344 4.951 30 40 HJEB CCCOc1c(Br)cc(/C=N/NCc2ccccc2OC)cc1OCC 20763332 UOIOYELVFVMYOP-LPYMAVHISA-N 421.335 4.769 30 40 HJEB CCN1CCN([C@@H](c2cccs2)[C@@H](C)/N=C(\S)Nc2cc(C)ccc2C)CC1 22941995 DIEPRJNKJIPQKC-WIYYLYMNSA-N 416.660 4.830 30 40 HJEB CN1N=C(/C(O)=N/c2nc(-c3cccs3)c(-c3cccs3)s2)CCC1=O 27449016 CDEHDXCVXAGTTD-UHFFFAOYSA-N 402.526 4.796 30 40 HJEB CC(C)Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC(C)C)c1 33667599 KROYPXAFOPKPJJ-RGVLZGJSSA-N 402.407 4.523 30 40 HJEB O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccc(OC(=O)c2ccccc2)cc1 59483076 BOULZIQOURJZLS-ZHZULCJRSA-N 403.821 4.904 30 40 HJEB CCOC(=O)c1nn(-c2ccccc2)cc1/C=N/Nc1nc(-c2ccccc2)cs1 96306074 YZSNCFORIDVLCC-YDZHTSKRSA-N 417.494 4.619 30 40 HJEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1O[C@H](C)CC 409031539 HFHRMBFTISILIK-LRAQNNFBSA-N 404.326 4.977 30 40 HJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(C(C)C)c2ccccc12 409283491 RLSYDBMMDFPSGY-UHFFFAOYSA-N 423.314 4.885 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cccc(Cl)c1 2446273 JRNCWHSJCGUDJH-UHFFFAOYSA-N 402.882 4.654 30 40 HJEB N#Cc1c(NC(=O)c2cnc3c(cnn3Cc3ccccc3)c2)sc2c1CCCC2 13002464 ILAOJJWTTFDPLU-UHFFFAOYSA-N 413.506 4.544 30 40 HJEB C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c(-c3ccc(O)cc3)coc12 14780962 ZXSXDAJQZZFAON-HXUWFJFHSA-N 422.477 4.565 30 40 HJEB biogenic Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CSc2ccc(Cl)cc2)c1 20853086 CCXXGNKEIYOPTN-UHFFFAOYSA-N 416.930 4.539 30 40 HJEB C=CCn1c(S[C@@H](C)c2nc(C)no2)nc2scc(-c3ccccc3)c2c1=O 32905996 GMWBCHOVWNWQBH-LBPRGKRZSA-N 410.524 4.856 30 40 HJEB CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C)CC1 97953933 JFWWJBRSBPGHSC-IBGZPJMESA-N 408.546 4.987 30 40 HJEB COc1cc([C@@H]2N=C(SC)N(C)C(C)=C2C(C)=O)ccc1OCc1ccccc1 408732755 YIOQQQCOUKNTBG-QFIPXVFZSA-N 410.539 4.843 30 40 HJEB Cc1ccc2nc(SCc3nnc(-c4ccccc4[N+](=O)[O-])o3)c(C#N)cc2c1 832538 CNBAJBPAHDSOHL-UHFFFAOYSA-N 403.423 4.665 30 40 HJEB aggregator CCOC(=O)c1sc(N)c(C#N)c1CSc1ncc(C(F)(F)F)cc1Cl 3422201 IUPYZHMGOKMXSV-UHFFFAOYSA-N 421.853 4.738 30 40 HJEB O=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)S/C1=C\c1ccc(O)c(O)c1 8820728 CQDCBSARTXEQOY-NSIKDUERSA-N 414.792 4.662 30 40 HJEB COc1ccc(CN/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1OC 20196124 KXTHZUIPZJUSOZ-MFKUBSTISA-N 418.522 4.742 30 40 HJEB N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1NC1CC1 33324441 JNMQYOILUZMRAB-UHFFFAOYSA-N 400.232 4.722 30 40 HJEB CSc1ccc(/C=C/C(=O)c2cccc(NC(=O)c3cc(N)cc(N)c3)c2)cc1 40321604 ABHDROPUUMOHPS-JXMROGBWSA-N 403.507 4.721 30 40 HJEB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCC#N 106702193 NJAWGTFCLDPHET-MOSHPQCFSA-N 408.479 4.533 30 40 HJEB C=CCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C1=O 409065661 KCBPYLBQVASWDD-DEDYPNTBSA-N 417.490 4.502 30 40 HJEB Cc1cc2c(cc1CN1CCC[C@H]1c1csc(Nc3cc(C#N)ccn3)n1)OCO2 585295457 ZXZQGWFBCVSRQD-SFHVURJKSA-N 419.510 4.528 30 40 HJEB C=CC[n+]1c(-c2ccc(C)cc2)csc1Nc1c(C)n(C)n(-c2ccccc2)c1=O 4748388 KJEQCCJGZCTZQM-UHFFFAOYSA-O 417.558 4.738 30 40 HJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(F)cc3)c2C#N)C1 6323264 SXJWGZVRMCSTGY-AWEZNQCLSA-N 414.502 4.705 30 40 HJEB Cc1ccc(-c2nnc(S)n2/N=C/c2c(C)nn(Cc3ccccc3)c2Cl)cc1 9633800 KETHOGMEGIIFSK-FSJBWODESA-N 422.945 4.631 30 40 HJEB C=CCOc1ccc(-c2nonc2NC(=O)COc2cc(C(C)C)ccc2C)cc1 28580834 WHRKBNXQUBBXMW-UHFFFAOYSA-N 407.470 4.751 30 40 HJEB C=CCN(Cc1cc(-c2ccccc2)on1)S(=O)(=O)c1cccc(C(F)(F)F)c1 32765000 VYKMPILBBVNEHZ-UHFFFAOYSA-N 422.428 4.737 30 40 HJEB COc1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1[N+](=O)[O-] 59566868 AXGFRNGFPSETLY-ZSOIEALJSA-N 424.265 4.802 30 40 HJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(C(C)C)cc2)no1 102703211 JVRWCHWMRXORDQ-JBCNATCCSA-N 420.440 4.872 30 40 HJEB C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 223957700 ORFAUNDITBOESO-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB c1ccc(OCC/N=C2/NCCCCCOc3ccccc3Oc3ncccc32)cc1 643571950 TYUCKRVAXMPWNY-UHFFFAOYSA-N 417.509 4.852 30 40 HJEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 934474 FEVXRRLOHFCPSF-MRXNPFEDSA-N 414.845 4.719 30 40 HJEB CCOC(=O)c1ccc(N/N=C(\C)c2ccc3c4c(cccc24)CC3)c([N+](=O)[O-])c1 4519741 GTCGIUUJGAMSAX-ZVHZXABRSA-N 403.438 4.859 30 40 HJEB C=CCOc1ccc(/C=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)cc1 5372114 UMBBYLYMFKSVNQ-HKWRFOASSA-N 411.548 4.704 30 40 HJEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2ncc(-c3ccccc3)n2C)c1 7129435 IHOOUUCNOYTOFD-UHFFFAOYSA-N 404.539 4.743 30 40 HJEB C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/c1ccc(OCC)cc1 16739606 DPYAYDXJSMNACW-RDHMHZQQSA-N 407.539 4.941 30 40 HJEB CC1=C(C(=O)NCc2ccccc2)[C@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O 35183270 IUYLXJHHKNXYNI-QHCPKHFHSA-N 406.485 4.571 30 40 HJEB CSc1ccc(NC(=O)NCCNc2nc3cc(C)c(C)cc3cc2C#N)cc1 35312856 BNOYMISOFHJIHA-UHFFFAOYSA-N 405.527 4.679 30 40 HJEB COc1cc(/C=N/c2cccc(C(C)=O)c2)ccc1OCc1cccc(C(=O)O)c1 59248860 XTZSVBLLXIFXNU-AFUMVMLFSA-N 403.434 4.926 30 40 HJEB COc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)c1 102568341 AINUHYORMRXCIQ-NHFXJNLRSA-N 423.852 4.564 30 40 HJEB CCc1nnc(S)n1/N=C/c1c(C)n(Cc2ccccc2Cl)c2ccccc12 408852975 OSGYTXJGVMSVGF-FSJBWODESA-N 409.946 4.976 30 40 HJEB C=CCOc1c(Cl)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC 408894187 DYUJQZLZPZKQKT-UHFFFAOYSA-N 413.901 4.614 30 40 HJEB CCCN1C(=O)/C(=C\c2ccc(OC)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C)cc1 408907585 BOBCMRPXXSMECG-NFYBBCHUSA-N 411.483 4.926 30 40 HJEB O=C(Cc1csc(-c2ccsc2)n1)Nc1cccc(C#Cc2ccccn2)c1 12538352 FPUHEQQYSGACHX-UHFFFAOYSA-N 401.516 4.848 30 40 HJEB C=C(Br)Cn1c([C@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 13068618 NDUABMDIOSMPCA-INIZCTEOSA-N 410.315 4.774 30 40 HJEB CCCCC(=N\O)/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(C(C)C)cc1 19205470 XLEHTQAWRCBJOI-LPRDPYTISA-N 415.559 4.821 30 40 HJEB COc1ccc2nc(NC(=O)CSc3nc4c(C)cccc4cc3C#N)sc2c1 35288624 WRXQXNKWNMTXCD-UHFFFAOYSA-N 420.519 4.764 30 40 HJEB C/C(=N\Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)c1ccc(N)cc1 35657507 LRCHKWFDWFLOPB-OKCVXOCRSA-N 410.485 4.777 30 40 HJEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)c1 408589747 FVVOZSMIFXMJMI-LPYMAVHISA-N 407.382 4.633 30 40 HJEB COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)cc1[N+](=O)[O-] 408910416 IEXKBBKGMDFBOP-FOLIBTTPSA-N 411.483 4.924 30 40 HJEB CSc1ccc(/C=[N+](\[O-])[C@@H]2N(Cc3ccccc3)C(=S)SC2(C)C)cc1 4785932 ZJHRVVXUDIUMOO-GFHXCNCHSA-N 402.610 4.976 30 40 HJEB Cc1cc(C(=O)CSc2nc3ccccc3n2CCC#N)c(C)n1C[C@@H]1CCCO1 6314942 CXVIIFYRAZNCKC-SFHVURJKSA-N 422.554 4.522 30 40 HJEB COc1cc(/C=N/NCc2ccccc2Cl)ccc1OCc1ccc(C#N)cc1 8811857 SQEIEWMGNNZKHS-VULFUBBASA-N 405.885 4.923 30 40 HJEB Cc1ccccc1/C=N/n1c(N)c(C(=O)Nc2ccccc2)c2nc3ccccc3nc21 8818463 UAAFLSGZGIHLRM-JFLMPSFJSA-N 420.476 4.610 30 40 HJEB COc1cc(/C=N/c2cc(C(=O)O)ccc2C)ccc1OCc1ccc(C(=O)O)cc1 9323841 ZYBOJWKRMIMANV-DHRITJCHSA-N 419.433 4.730 30 40 HJEB Cc1cc(Cl)ccc1OC/C(O)=N/c1nc(-c2ccccc2Br)n[nH]1 13001668 XBCSWJWOKWYABY-UHFFFAOYSA-N 421.682 4.863 30 40 HJEB COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccccc2)c1 13682131 NBANYEMMNOJSAS-QMHKHESXSA-N 416.477 4.958 30 40 HJEB C=CCOc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 20161130 QBOQNNPTJRKZAO-UHFFFAOYSA-N 412.533 4.799 30 40 HJEB COc1cc(C#N)cc(Cl)c1OC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 26381435 KEJSBVMLFMXHOD-ONEGZZNKSA-N 420.248 4.654 30 40 HJEB N#Cc1ccc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)cc1 96234516 YPQAMCMIZDEIOP-OVCLIPMQSA-N 401.310 4.727 30 40 HJEB CC(C)/N=c1/scc(-c2ccccc2Br)n1/N=C/c1ccncc1 103460212 PKQCDLQYIREFNB-RHQMAGSPSA-N 401.333 4.565 30 40 HJEB C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)[C@@H]2C[C@H]2C)CC1 257341815 ZMBSEVAUDJJVNR-WIYYLYMNSA-N 422.594 4.525 30 40 HJEB CCOC(=O)c1cccc(/N=C\c2ccccc2OCc2ccc(C(=O)O)cc2)c1 408959611 BXTQCJSRTZNMQH-MYYYXRDXSA-N 403.434 4.891 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)cc(Cl)c1OC 3018599 YBFMAMVSHKMBRP-KRWDZBQOSA-N 424.324 4.779 30 40 HJEB O=C1N/C(=N/N=C/c2ccc(-c3cccc(Cl)c3)o2)S[C@@H]1Cc1ccccc1 6885273 UELGCEWCQOUDJP-QNDYCBLQSA-N 409.898 4.764 30 40 HJEB COC(=O)/C(=N\Nc1ccc(Br)cc1)Sc1nc2ccccc2s1 12417253 FRBQIWQXFQNRFV-XSFVSMFZSA-N 422.329 4.750 30 40 HJEB C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)Cc1ccc(-c2ccccc2C#N)cc1 13011328 ZVNFIOXPQRDDNR-SFHVURJKSA-N 404.535 4.822 30 40 HJEB N#CCOc1ccccc1/C=C1\S/C(=N/c2ccc(Cl)cc2Cl)NC1=O 15932021 HTJYMHZZDGUGCI-SXGWCWSVSA-N 404.278 4.787 30 40 HJEB CCN1C(=O)[C@H](CC(=O)Nc2c(C)cccc2C)S/C1=N\c1ccc(C)c(C)c1 17242285 SRSXIQRZQUBNKW-OAFDPHIXSA-N 409.555 4.900 30 40 HJEB COc1c2c(c(C(=O)/C=C/c3ccc(Cl)cc3Cl)c3c1OCO3)CCN(C)C2 20112997 WKIWFIUKOZTKIW-GQCTYLIASA-N 420.292 4.615 30 40 HJEB biogenic C#CCOc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1 409305616 NSSFBCDHOWSPQL-UHFFFAOYSA-N 419.440 4.704 30 40 HJEB CCNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OCC)cc2)c1=O 4667420 LIEDIAOTRZYZAI-KPKJPENVSA-N 402.288 4.536 30 40 HJEB C=CCOc1ccccc1CN(C(=O)c1ccc(C#N)cc1)c1ccc2c(c1)OCO2 12999250 HVJUTNLQDMAQLN-UHFFFAOYSA-N 412.445 4.699 30 40 HJEB Cc1ccccc1NC(=O)C[C@@H]1S/C(=N/c2cccc(Cl)c2Cl)N(C)C1=O 101650344 YFQHYWZDCMEMCS-AZCDHQAESA-N 422.337 4.892 30 40 HJEB Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 102574210 YTMOZJBPDPMRDR-JBCNATCCSA-N 414.417 4.530 30 40 HJEB C=CCN(c1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1cc(Cl)ccc1Cl 224940351 KVMQTLFZSWDUGS-UHFFFAOYSA-N 401.271 4.591 30 40 HJEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)OCC 408830615 YSVGBRITVNJNCZ-ZHZULCJRSA-N 423.490 4.598 30 40 HJEB C=CCc1cc(/C=N\c2ccccc2I)cc(OCC)c1O 408859324 VUIFPFQQZBXHDA-NDENLUEZSA-N 407.251 4.875 30 40 HJEB CC/N=C1/S/C(=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)C(=O)N1CC 408930206 UBNPQWQPQKYXGH-IZSQXYTLSA-N 410.539 4.895 30 40 HJEB COc1cccc(/C=N/c2ccc(Br)c(Cl)c2)c1O[C@H](C)C(=O)O 409239849 QXPZVQHQGXVGKZ-KTMXNEEYSA-N 412.667 4.714 30 40 HJEB CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)C[C@H]1c1ccccc1 1080022 NXJYWPJCNNHJSB-ICSRJNTNSA-N 403.400 4.937 30 40 HJEB COc1cc(Br)c(Br)c(/C=N/c2ccc(C)cc2O)c1O 1435118 XRSFKGXPXGUAIL-CNHKJKLMSA-N 415.081 4.690 30 40 HJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1Cl 4905426 WELPGXOBXJJNAP-SFHVURJKSA-N 419.930 4.795 30 40 HJEB C=CCn1c(SCC(=O)c2ccc3c(c2)CCCC3)nnc1-c1ccccc1OC 5131349 VYAZWIYRDQABJO-UHFFFAOYSA-N 419.550 4.994 30 40 HJEB COc1cccc(-n2ccnc2SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c1 11198692 PIKNQFWDTVCYLT-UHFFFAOYSA-N 420.538 4.537 30 40 HJEB O/C(CN1CCC[C@@H](C(F)(F)F)C1)=N\c1nc(-c2ccc(F)c(F)c2)cs1 14924118 OZZUTBAESIUHBG-LLVKDONJSA-N 405.392 4.951 30 40 HJEB C[C@@H](O/N=C/c1ccccc1OC(F)F)C(=O)N1CCC(Cc2ccccc2)CC1 21701023 MWJHCDPXFFWCSQ-MOROIOLQSA-N 416.468 4.508 30 40 HJEB C=CCN(C(=O)C1CCN(c2nc3ccccc3o2)CC1)[C@@H]1CCc2ccccc21 32915475 IPERVJVSWDSUSK-JOCHJYFZSA-N 401.510 4.746 30 40 HJEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1ccc(Cl)c(F)c1 97104990 KBEUVHCLKVLHMO-UTKZUKDTSA-N 402.849 4.807 30 40 HJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)S2)cc1 408965776 LVZPJMWOUPJZKH-UNOMPAQXSA-N 404.447 4.845 30 40 HJEB C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Br)c(C)c3)o2)C1=O 409123667 HIFGTIIEDBDOQM-YBEGLDIGSA-N 402.269 4.687 30 40 HJEB CN(C)[C@H](CNc1oc(-c2ccccc2C(F)(F)F)nc1C#N)c1ccccc1 526052377 GJOLLNPLBWPAQR-GOSISDBHSA-N 400.404 4.947 30 40 HJEB COc1cc(/C=C2\Sc3ccccc3C2=O)cc(Br)c1OCC#N 5512521 OECSWKWHTNRHHE-YBEGLDIGSA-N 402.269 4.690 30 40 HJEB CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Br)c2)cc1 5900445 JUMBASLCLSQQJZ-YBFXNURJSA-N 403.305 4.651 30 40 HJEB Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(Cl)cc2)n1 6813373 AXHQBIDRWJWHDU-GOSISDBHSA-N 410.882 4.888 30 40 HJEB C[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)Nc1cccc(C#N)c1 7160773 LIXHWEVWJPXRAK-NSHDSACASA-N 402.401 4.640 30 40 HJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2)cc1Cl 9241342 SMRPZLKGVOIYAF-FQEVSTJZSA-N 420.852 4.527 30 40 HJEB CCN(CC)Cc1c(O)ccc2c1O/C(=C/c1cn(CC)c3ccc(OC)cc13)C2=O 20650978 YUVCHTLMUHXDEE-FSJBWODESA-N 420.509 4.833 30 40 HJEB CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 21721901 XNXXGVVLJOBQSL-RUZDIDTESA-N 417.553 4.829 30 40 HJEB Cc1cccc(NC(=O)Nc2cccc(CNC(=O)/C=C/c3ccc(C#N)cc3)c2)c1 40157740 PRZCFMAVGYGBAL-OUKQBFOZSA-N 410.477 4.840 30 40 HJEB CN1C(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S/C1=N/c1cccc(Cl)c1 100263185 UBBYNBQXHGFSKE-JOJWKMGHSA-N 408.310 4.584 30 40 HJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N/c1ccccc1 105757089 FHMWKTOJJZQWNE-JXDROGBKSA-N 415.518 4.986 30 40 HJEB Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2)c(C)c1 408576621 XOXMUWLPLDUCFA-UHFFFAOYSA-N 411.457 4.784 30 40 HJEB COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)S1 408721827 ZVEPPNRLSDIZTI-UNOMPAQXSA-N 420.446 4.545 30 40 HJEB C=CCc1cc(/C=N\c2ccc(I)cc2)cc(OCC)c1O 408853055 PLZAKBDAYHQCGS-NDENLUEZSA-N 407.251 4.875 30 40 HJEB CN(C)c1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1Br 408857070 RYYOPJDMNDOZKY-YBEGLDIGSA-N 420.307 4.546 30 40 HJEB Cc1ccc(-c2ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)o2)c([N+](=O)[O-])c1 409039391 QVIPJUXQPLYIMZ-HCGXMYGOSA-N 413.249 4.877 30 40 HJEB Cc1ccc(OC/C(O)=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)cc1C 2639504 VCMYFWNNLGIDRX-UHFFFAOYSA-N 408.420 4.826 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(CC)C[C@@](C)(O)c4ccccc4)[C@H]3C[C@@H]12 4028405 HTXWDJQLFQMPGP-MENGARFESA-N 411.586 4.530 30 40 HJEB biogenic C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)CC(=O)Nc1sccc1C#N 11087945 JHNJBRNIKXXRAR-MRXNPFEDSA-N 418.522 4.504 30 40 HJEB N#Cc1ccc(-c2nnc(-c3cccc(-c4nnc(-c5ccc(C#N)cc5)o4)c3)o2)cc1 16400025 XTTAMIPDKIZEMX-UHFFFAOYSA-N 416.400 4.864 30 40 HJEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Cl)c1OC(C)C 20196539 SFVYKSHCHUNOMT-ZMOGYAJESA-N 406.910 4.667 30 40 HJEB CCCc1nc(CSc2nc3ccccc3c(=O)n2-c2ccc(C#N)cc2)cs1 26118145 QVMWBPANSQYWJN-UHFFFAOYSA-N 418.547 4.959 30 40 HJEB Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4C[C@H](C)O[C@@H](C)C4)o3)o2)cc1C 33027121 OWAWOODWWNHRNE-IRXDYDNUSA-N 407.470 4.616 30 40 HJEB Cc1cc(C(F)(F)F)c(C#N)c(S[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)n1 36774895 SLENWQZMTLQPOQ-UGSOOPFHSA-N 419.472 4.955 30 40 HJEB CC(C)(C)C(=O)/C=C(\O)c1cc(C(C)(C)C)nn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 100933517 KBVGUGDGLMNPNB-WJDWOHSUSA-N 416.434 4.500 30 40 HJEB N#Cc1ccsc1N/C=C1\C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21 102256126 WOAOLSOXBXVKFM-VBKFSLOCSA-N 405.866 4.913 30 40 HJEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(F)cc1)c1ccc(C)cc1 408972323 ANIJZRXIYINSOP-AYDYRGASSA-N 401.485 4.901 30 40 HJEB C=CCc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(OC)c1O 409081857 OOIGCNQLVLLHAE-JWGURIENSA-N 410.473 4.964 30 40 HJEB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccccc4C#N)cc3)C2=O)c1 409243767 YGWOEAAMFWXLSH-ZVHZXABRSA-N 423.472 4.539 30 40 HJEB C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)OC)c3)o2)SC1=S 409345649 IODCVXYHPPSKQA-YBEGLDIGSA-N 419.911 4.774 30 40 HJEB CCN(CC)CC(C)(C)CN1CCC[C@@H]1c1cccc(Nc2ccc(C#N)nc2)n1 585294485 GQJHPQVFNSAHNE-JOCHJYFZSA-N 406.578 4.597 30 40 HJEB N#Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)cc1 5200785 BKANPXMTONCVQV-WMZOPIPTSA-N 411.387 4.667 30 40 HJEB C=CCn1c(SCC(=O)c2ccccc2Cl)nc2sc(C)c(C)c2c1=O 6111325 LABXRDOHQKAOCQ-UHFFFAOYSA-N 404.944 4.889 30 40 HJEB COc1cc(/C=N/N(Cc2ccccc2)c2ccccc2)cc(OC)c1OC(C)=O 7141201 JMPWSWHSWAEHGB-PCLIKHOPSA-N 404.466 4.670 30 40 HJEB Cc1cc(NC(=O)[C@@H](C)[n+]2ccc(Cc3ccccc3)cc2)ccc1Br 29394219 BQUONBCLYTUTBH-QGZVFWFLSA-O 410.335 4.836 30 40 HJEB N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1N1CCCC1 33324458 OOMCATORXQSCLR-UHFFFAOYSA-N 414.259 4.748 30 40 HJEB Cc1cc(C(F)(F)F)c(C#N)c(S[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)n1 36774896 SLENWQZMTLQPOQ-ACJLOTCBSA-N 419.472 4.955 30 40 HJEB COc1cc(/C=C/C(=O)N[C@@H](c2ccc(F)cc2)C2CCCC2)ccc1OCC#N 40117175 JYOWTTOWNBTINZ-XCBPRYKJSA-N 408.473 4.798 30 40 HJEB CN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1ccccc1 408959856 HBBGHGQDAWQHKS-NXZXOXKRSA-N 402.523 4.777 30 40 HJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccccc1C 6356334 RDHUXJDSCKOGMG-UHFFFAOYSA-N 422.554 4.645 30 40 HJEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC1CCCCCC1 6625542 CABXFXCGVFJTAG-UHFFFAOYSA-N 408.523 4.705 30 40 HJEB COc1ccc(-c2cc(N[C@H](C)C(=O)Nc3cccc(C#N)c3)ccc2OC)cc1 7363977 RQYCVHWUZOUAIA-MRXNPFEDSA-N 401.466 4.682 30 40 HJEB CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(Br)cc2)c1=O 8397971 ZRHWMTWZPROCCK-RUDMXATFSA-N 423.104 4.510 30 40 HJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)Cc3ccccc3)c2C#N)C1 17089021 GSMOFIHZLPLHBD-OAHLLOKOSA-N 411.596 4.826 30 40 HJEB C=CCOc1cccc(NCc2ccc(OCC(=O)N3CCCCC3)c(OCC)c2)c1 95954945 IULNINZDCXPHAI-UHFFFAOYSA-N 424.541 4.654 30 40 HJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2cccs2)sc1C 102863735 PRVAVAIYAVQIJV-SXWSKBOKSA-N 402.522 4.509 30 40 HJEB Cc1cc(/N=C\c2cccn2-c2ccc(O)cc2)ccc1I 409022412 NQTLTLFFHYKDGT-NDENLUEZSA-N 402.235 4.847 30 40 HJEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)c1 409338381 IVVQNSACTHWTRQ-DEDYPNTBSA-N 422.506 4.543 30 40 HJEB CC/N=C1/S[C@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C1CCCCC1 987003 GYPYOUFEPOPGBV-MBOBHEEDSA-N 407.967 4.630 30 40 HJEB CCC(=O)C1=C(c2ccccc2)N(C(=O)CC)n2c(nnc2C2CCCCC2)S1 8601791 KMRSQXZCDRCKDS-UHFFFAOYSA-N 410.543 4.654 30 40 HJEB CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12 59433360 LTDNKSWNPMVSCE-ZCOIRKDISA-N 404.469 4.519 30 40 HJEB CC[C@@H](C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 68591375 AYYYDLPIWJFWNG-VKHMYHEASA-N 406.138 4.836 30 40 HJEB biogenic O=C1/C(=N\Nc2ccc(Cl)cc2Cl)c2cc(F)cc(F)c2N1C1CSC1 223748330 PWQREFMETTWMBT-HAHDFKILSA-N 414.264 4.550 30 40 HJEB C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc(SC)cc1 224990996 VBKPQTHTHIXSEU-UHFFFAOYSA-N 416.337 4.691 30 40 HJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccccc1OCc1cccc2ccccc12 254396603 XQQRAAIMXRJTEO-QXVOXHNYSA-N 422.484 4.560 30 40 HJEB C=CCOc1cc(Br)c(/C=N/OCc2ccccc2C#N)cc1OCC 408593509 ACOMQIUIVRNCTF-YDZHTSKRSA-N 415.287 4.835 30 40 HJEB CCCOc1ccc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OC 408919885 DUHJMPKNXQDGNC-UHFFFAOYSA-N 409.526 4.917 30 40 HJEB CCc1n[nH]c(=S)n1/N=C/c1cccc(OCc2ccc(Br)cc2)c1 959129 HAXRPMZGUAJMHS-RGVLZGJSSA-N 417.332 4.727 30 40 HJEB COc1cc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc(OC)c1O 1478090 SVIJKWXYHUDIQH-WSDLNYQXSA-N 412.515 4.510 30 40 HJEB COc1ccccc1NC(=O)[C@]1(C#N)[C@@H](c2ccccc2)[C@]1(C)C(=O)c1ccccc1 4726384 TZUXSDADSLXAND-DFCKQENNSA-N 410.473 4.830 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]2c2ccc(C)cc2)cc1 19831034 IOLVOCKLZKDXGB-JOCHJYFZSA-N 421.493 4.527 30 40 HJEB CCOc1ccc2cc(C#N)c(SCC(=O)Nc3sc(C)c(C)c3C#N)nc2c1 35313041 OFKCMNNYJCFVSF-UHFFFAOYSA-N 422.535 4.786 30 40 HJEB Cc1ccc(S(=O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 103625818 BWEHYGNVCKYQCH-UHFFFAOYSA-N 418.277 4.559 30 40 HJEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C/c1cc(Br)ccc1O 408748344 CDRBDZXGNSIALU-VGOFMYFVSA-N 409.692 4.700 30 40 HJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OC(C)C 1531382578 VDQCPUCMVTZNLO-WGOQTCKBSA-N 413.477 4.742 30 40 HJEB COc1cccc(/C=N\n2c(-c3ccccc3)nc3ccccc3c2=O)c1OC(C)C 1531382679 GBKBJSQQEWQALC-QQXSKIMKSA-N 413.477 4.742 30 40 HJEB Cc1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccccc2)cc1 4795051 LPKONZWQTLNHSI-VYVDHXHBSA-N 414.556 4.691 30 40 HJEB CCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C 4812730 YTQPMCPQWUALCJ-LJQANCHMSA-N 409.578 4.662 30 40 HJEB CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C)o1)C1=C(CC(C)(C)CC1=O)N2 5868762 CAOGWGVBWRVMRQ-QGZVFWFLSA-N 413.543 4.764 30 40 HJEB c1ccc(-c2c(-c3ccccc3)[n+](C[C@@H]3CO3)c(-c3ccccc3)n2C[C@H]2CO2)cc1 12585308 OIMKLXXZGBJJEF-PSWAGMNNSA-N 409.509 4.574 30 40 HJEB CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc(C(C)=O)cc1 15946006 GLKFIAMUQWGEJG-QHQVFXOCSA-N 409.536 4.883 30 40 HJEB COc1ccc2c(c1)O[C@H](C)C/C2=N\OC(=O)C(c1ccccc1)c1ccccc1 21006051 IUFWXQKVKBAVMM-JMBSQFONSA-N 401.462 4.946 30 40 HJEB Cc1nc(C)c(C#N)c(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)n1 25961564 TZQITQIDXSZTPM-UHFFFAOYSA-N 412.534 4.558 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3Cl)nn1[C@@H]2c1cccc(O)c1 28629138 JXDDWUWVQYIMSC-HXUWFJFHSA-N 420.900 4.962 30 40 HJEB CSc1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc34)CC2)c1 38653285 KCRNMGYRCURIME-UHFFFAOYSA-N 416.550 4.992 30 40 HJEB CCCCCCCCCC(=O)c1ccc2c(c1)OCCOCCOCCOCCO2 100923893 DOAQKWPLLIHPDE-UHFFFAOYSA-N 422.562 4.831 30 40 HJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(N(CC)CC)cc3)NC2=O)ccc1O 110705971 OGOHCDBUJKRXGJ-XSFVSMFZSA-N 411.527 4.529 30 40 HJEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)/C=C\CO)[C@@]4(C)CC[C@@H]32)C1 118923855 SZYRMSDOAIWBAI-PMGCMTPTSA-N 400.559 4.615 30 40 HJEB CCc1ccc2c(c1)/C(=N/Nc1cccc(Cl)c1Cl)C(=O)N2C1CSC1 223725785 XNWYAWIPZZPMHU-NKFKGCMQSA-N 406.338 4.834 30 40 HJEB C=CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1 408621241 OUIOIHXNNQUYCX-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB CCc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 409298157 NQYDENDBPZLXMK-UHFFFAOYSA-N 412.331 4.901 30 40 HJEB Cc1nn(C(C)C)c(C)c1CN1CCC[C@H]1c1csc(Nc2cc(C#N)ccn2)n1 585295235 RCJCLCDREJLUAG-FQEVSTJZSA-N 421.574 4.885 30 40 HJEB CCCCCCCNC(=O)c1c(N)n(-c2ccccc2)c2nc3ccccc3nc12 2399469 FXECXIQDIKNSRI-UHFFFAOYSA-N 401.514 4.856 30 40 HJEB C=C(C)COc1ccc(/C=C/[C@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)cc1OC 4000179 QOFJPCHQBQMWEG-GIPLCNRYSA-N 418.537 4.596 30 40 HJEB biogenic Cc1ccsc1/C=C1\Oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc2C1=O 5346645 MTCOKVBDMXYINE-WQRHYEAKSA-N 407.403 4.800 30 40 HJEB Cc1ccc(C[C@@H](C#N)Sc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 6589526 OISUSPBSPDFAIT-SFTDATJTSA-N 422.529 4.799 30 40 HJEB COc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1 7597609 XHUHYDLSMASGAQ-HNNXBMFYSA-N 417.421 4.548 30 40 HJEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C)nn2[C@H]3c2cc(F)cc(F)c2)cc1 18222432 HRUNBBBVXULVRB-NYHFZMIOSA-N 406.436 4.589 30 40 HJEB Cc1cc(C)c2c(c1)/C(=N/Nc1nc(-c3ccccc3)c3cc(C)ccc3n1)C(=O)N2 46085384 VQJGQOLXEOIJNH-UHFFFAOYSA-N 407.477 4.990 30 40 HJEB COc1ccc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)c2ccccc23)c(OC)c1OC 104123071 NKINMAASYAVAKC-LJQANCHMSA-N 417.461 4.854 30 40 HJEB C#CCOc1c(CC=C)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OC 408807176 CHRZSTBANQXUKY-HKWRFOASSA-N 405.475 4.677 30 40 HJEB Cc1c(/C=N/Nc2ncccc2[N+](=O)[O-])c2ccccc2n1Cc1ccccc1C#N 409064630 IIYBQCBVEDVJKG-VULFUBBASA-N 410.437 4.619 30 40 HJEB Cc1sc2ncn(/N=C/c3sc(Nc4ccccc4)nc3Cl)c(=O)c2c1C 2624332 WFXQDEHACPDMPH-ODCIPOBUSA-N 415.931 4.811 30 40 HJEB C=CCN1C(=O)/C(=C/c2ccc(OCCCOc3ccccc3)cc2)SC1=S 2828304 IVZNEVFEJSHQNI-SILNSSARSA-N 411.548 4.922 30 40 HJEB Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2cccs2)n(Cc2ccccc2)c1C 8229733 CJKXEUWUCQEFDY-NRFANRHFSA-N 418.566 4.862 30 40 HJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)cc2)cc1 9334160 XYJSDFBUESSWKB-FQEVSTJZSA-N 420.852 4.527 30 40 HJEB O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 9424984 QHQPQUJREVUOGK-HXUWFJFHSA-N 418.380 4.517 30 40 HJEB C=CCn1c(=S)[nH]c2cc(C(=O)N[C@H](CC)c3ccc(Cl)cc3)ccc2c1=O 10918974 FDRZWKLRDZYZPZ-QGZVFWFLSA-N 413.930 4.780 30 40 HJEB COc1cc(/C=N\OCC(=O)Nc2ccccc2)ccc1OCc1ccc(C)cc1 34688615 WXYYNYUSOGCLCZ-MYYYXRDXSA-N 404.466 4.572 30 40 HJEB COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OCc1ccccc1 166389724 SCWSFHPCCFWPJC-NLRVBDNBSA-N 402.494 4.861 30 40 HJEB Cc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c2C)cc1Cl 408589327 LKFWHQXJAFVQEC-PFJLZUMASA-N 421.928 4.587 30 40 HJEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(O)c(Br)c3)S2)c(C)c1 408723890 YUYFVZMOTDKZNG-CXUHLZMHSA-N 403.301 4.663 30 40 HJEB COc1cc(C=C2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 408913144 STQTWAGIZVIFBF-UHFFFAOYSA-N 415.401 4.645 30 40 HJEB Cc1cccc(/N=C\c2cc(Br)cc(I)c2O)c1 409095668 IFJUTUQVTDAYBX-IUXPMGMMSA-N 416.056 4.818 30 40 HJEB N#Cc1ccc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc1 827040 GDZPZNINUIHBAR-UHFFFAOYSA-N 413.384 4.601 30 40 HJEB COc1ccc(-c2c(C#N)c(SCC#N)nc(C)c2C(=O)Nc2ccccc2)cc1 2361995 QKZOFOLKEBAFNR-UHFFFAOYSA-N 414.490 4.805 30 40 HJEB Oc1c(Br)cc(/C=N/NCc2ccc(Cl)cc2)cc1Br 10118699 RPIFADJVVHIFEB-UFWORHAWSA-N 418.516 4.694 30 40 HJEB N#Cc1c(NC(=O)CSc2ccccc2)sc2c1CCN(Cc1ccccc1)C2 22808289 XJPGYOAMVMIZKU-UHFFFAOYSA-N 419.575 4.909 30 40 HJEB COc1ccccc1NC(=S)NCCCNc1nc2c(C)cc(C)cc2cc1C#N 35312843 YLAUCTYQIJGJKD-UHFFFAOYSA-N 419.554 4.521 30 40 HJEB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2c1cc(C#N)c(C#N)c(O)n1 118913512 DJFWMEYJFDXCMF-LYQJRQHOSA-N 417.553 4.938 30 40 HJEB CCCCOc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OCC 409038963 PZEGFQHXFHIWKU-VROXFSQNSA-N 404.326 4.978 30 40 HJEB Cc1c(NC(=O)C2(C)CCN(c3ccc(Cl)cc3C#N)CC2)cnn1CC(C)C 553125744 XRVVHXBYNPYBSY-UHFFFAOYSA-N 413.953 4.618 30 40 HJEB N#Cc1ccnc(Nc2nc([C@H]3CCCN3Cc3ccc4[nH]ccc4c3)cs2)c1 585294432 FJCUNTZIWUFDRO-HXUWFJFHSA-N 400.511 4.972 30 40 HJEB CCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Br 1408516 IFCUCKKHOKYWDI-UHFFFAOYSA-N 416.315 4.549 30 40 HJEB O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1c(O)ccc2ccccc12 1830952 JBLPDQVUBWTGEJ-JVWAILMASA-N 421.456 4.717 30 40 HJEB N#Cc1ccsc1NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 9988371 MCNPXWNFHVUHGC-UHFFFAOYSA-N 423.548 4.660 30 40 HJEB CCn1cc(/C=C2\Oc3c(ccc(OCC(C)=O)c3C)C2=O)c2cc(OC)ccc21 28182566 VUGAYIPJIZODHN-YVNNLAQVSA-N 405.450 4.562 30 40 HJEB COc1cc(/C=C2\S/C(=N/c3cc(Cl)ccc3C)NC2=O)cc(OC)c1OC 59224146 OWOKKMWMQUZBQQ-MFOYZWKCSA-N 418.902 4.566 30 40 HJEB C=CCN(c1ccc(C(=O)NCCC2=CCCCC2)cc1)S(=O)(=O)c1ccccc1 224373164 JZCOUPASQNUXDD-UHFFFAOYSA-N 424.566 4.688 30 40 HJEB O=C1C(=Cc2cn(CC(=O)N3CCCCCC3)c3ccccc23)C(=O)c2ccccc21 409135892 STZMUFGSMOKHRE-UHFFFAOYSA-N 412.489 4.507 30 40 HJEB C=CCc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(OCC)c1OCC 409234083 YUQNISNGQPMACI-KGENOOAVSA-N 420.509 4.614 30 40 HJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OC 409326229 ISNICHLPBDQZAQ-CYBMUJFWSA-N 414.303 4.563 30 40 HJEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 409359811 NQRLTKYHUZQUMD-UHFFFAOYSA-N 400.221 4.551 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccn1-c1ccc(F)cc1 409404429 LHVINNZTQZRFBE-UHFFFAOYSA-N 408.436 4.876 30 40 HJEB O=c1c(/C=N/C2CCCCCC2)c(C(F)(F)F)[nH]n1-c1nc2ccccc2s1 1776001 LOBOVLKSMAMAIN-FOKLQQMPSA-N 408.449 4.936 30 40 HJEB CN(C)Cc1cc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc(CN(C)C)c1O 3985977 RRHGMVUZICVUKN-SOFGYWHQSA-N 407.341 4.718 30 40 HJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccccc2C)C2=C(C[C@@H](C)CC2=O)N1 4944092 WNTQESCDHQYQQG-IQMFZBJNSA-N 401.510 4.551 30 40 HJEB COc1ccc([C@@H]2CC(=O)N(c3cccc(C)c3)C3=C2C(=O)CCC3)c(OC)c1OC 4944904 FNZWJKREVWFYGZ-SFHVURJKSA-N 421.493 4.548 30 40 HJEB N#Cc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 5603188 XWMSOWUENZYUSS-OFVILXPXSA-N 409.445 4.572 30 40 HJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)c1cn(C)c2ccccc12 7459137 KMQILAJTTKNTLM-UHFFFAOYSA-N 402.523 4.522 30 40 HJEB COc1ccc(CN/N=C/c2cn(-c3ccccc3)nc2-c2ccc(C)o2)cc1OC 20196173 AHDPDKPYPTVRLI-CVKSISIWSA-N 416.481 4.582 30 40 HJEB COc1ccc2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)c(C#N)cc2c1 35289052 DJSXOQARBRNIAV-UHFFFAOYSA-N 401.850 4.638 30 40 HJEB CCCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(F)cc1 44973498 KEVPSVZFAQCSGM-INIZCTEOSA-N 412.534 4.901 30 40 HJEB C=CCOc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(C)cc2)cc1 224071621 NGMZJQGPSKTWDR-JWGURIENSA-N 402.450 4.562 30 40 HJEB C=CCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Br)cc1 224736540 FWHZFHOZFQDPNR-UHFFFAOYSA-N 420.250 4.849 30 40 HJEB CC/N=C1/S/C(=C/c2ccc(OCc3cccc(C)c3)c(OC)c2)C(=O)N1CC 408929932 PVDIZSNINSMSGI-IZSQXYTLSA-N 410.539 4.895 30 40 HJEB CC(C)(C)OC(=O)N1N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@@]1(O)C(C)(C)C 408996963 CHFSTBSKUIFAKT-GFCCVEGCSA-N 410.330 4.551 30 40 HJEB COc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OC(C)C 409042073 XIXKVRKFPDJKEQ-TXNBCWFRSA-N 410.717 4.850 30 40 HJEB N#Cc1cc2ccccc2nc1SCC(=O)Nc1nc(-c2ccccc2)cs1 1331055 QADGXDFBRHQNKY-UHFFFAOYSA-N 402.504 4.961 30 40 HJEB COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@@H]21)[C@H]1C(=O)C=CC(=O)[C@@H]13 4028725 UOJAWWVICMBLAC-ZCMOXFKRSA-N 424.581 4.925 30 40 HJEB C[C@@H]1CCc2c(sc3ncn4nc(CO/N=C/c5ccccc5Cl)nc4c23)C1 5350543 XGZGTVFQKYPQOS-JUWYGBDMSA-N 411.918 4.668 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2cccs2)no1 8996410 GYMFLWNHLLUCCZ-LJQANCHMSA-N 424.478 4.615 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OCC(=O)OC4CCCCC4)ccc3C2=O)cc1 12374187 IOMAVXVHXOPDTI-XKZIYDEJSA-N 408.450 4.566 30 40 HJEB biogenic COc1ccc(/C=C2\S/C(=N/c3cc(Cl)cc(Cl)c3)NC2=O)c(OC)c1 13583212 FXHITFGWBHAQGB-BNCCVWRVSA-N 409.294 4.902 30 40 HJEB COc1ccc(/C=N/Nc2nc(-c3ccccc3)c(NC(=O)C(C)C)s2)cc1OC 16806596 ZQDDBIMDSGQEID-YDZHTSKRSA-N 424.526 4.868 30 40 HJEB Cc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)c2c1 64473858 JAKIVZQYNSIBMR-UHFFFAOYSA-N 418.928 4.601 30 40 HJEB CCOc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(I)c1OC 408918856 PTYQXLSHPVGTGB-AWQFTUOYSA-N 424.238 4.531 30 40 HJEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccco3)sc2c1 796077 QZKLPHAJWZMAKN-GOSISDBHSA-N 420.446 4.882 30 40 HJEB CCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CC)cc3)S2)cc1 2670936 IPKVYVOBVPAXFH-KCOUNZPASA-N 409.555 4.592 30 40 HJEB C=CCn1c(SCC(=O)c2cc3ccccc3o2)nc2sc3c(c2c1=O)CCC3 8704570 ADICPMLJLFZQDZ-UHFFFAOYSA-N 422.531 4.854 30 40 HJEB CC(=O)N[C@H](C)c1ccc(C2=NN/C(=N\c3cccc(Cl)c3C)SC2)cc1 13007074 XGNAKOBDVJVJBP-CYBMUJFWSA-N 400.935 4.574 30 40 HJEB COc1ccccc1/N=C1\S[C@H](C)CN1CC(=O)c1cccc(Br)c1 58124271 DWMHGHXDRMJPRF-IUXHBZJFSA-N 419.344 4.765 30 40 HJEB CC[C@@H](NCC(=O)Nc1sc2c(c1C#N)CCC2)c1ccc(Br)cc1 58173716 DHGUJPOHCCSFTA-MRXNPFEDSA-N 418.360 4.550 30 40 HJEB O=S(=O)(Oc1ccc(/C=N/Nc2nc3ccccc3s2)cc1)c1ccccc1 59194474 LKCGKPSRQRJPRA-KGENOOAVSA-N 409.492 4.510 30 40 HJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102861204 WFZRMFGPIPZUKM-JBCNATCCSA-N 418.880 4.665 30 40 HJEB C=CCNC(=O)C1(Cc2ccc(-c3cccc(C)c3)cc2)CCN(C(=O)CC)CC1 257240107 HSCGXOGIPJYCNY-UHFFFAOYSA-N 404.554 4.526 30 40 HJEB CC(=O)Oc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409404547 PXJBLVBDRBZQAM-UHFFFAOYSA-N 417.852 4.524 30 40 HJEB Cn1cc(CN2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)c2ccccc21 585295209 PYYCEAGPSWOOAV-OAQYLSRUSA-N 414.538 4.982 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(C)s1 815804 NMAUEYBZZXNBQO-QMHKHESXSA-N 423.534 4.600 30 40 HJEB C=CCn1c(SCC(=O)c2ccc[nH]2)nc2scc(-c3ccccc3)c2c1=O 2625666 WZNBCAYWLXMXBJ-UHFFFAOYSA-N 407.520 4.614 30 40 HJEB CCCCC(=O)O/N=C1\C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21 3063930 IKFXJVNMHIJPFN-NMWGTECJSA-N 405.281 4.978 30 40 HJEB N#Cc1ccc(-c2ccc(Cl)cc2)nc1SCC(=O)NCCc1ccccc1 4562492 ZSIZQXREVSKOSJ-UHFFFAOYSA-N 407.926 4.725 30 40 HJEB Cc1cc(SCC2(c3ccccc3)OCCO2)n2c(nc3ccccc32)c1C#N 5454067 GZVIPFMAWXEQEN-UHFFFAOYSA-N 401.491 4.660 30 40 HJEB CCc1n[nH]c(=S)n1/N=C/c1ccccc1OCc1ccc(Br)cc1 8766354 VRSVKFXCLCCWGS-RGVLZGJSSA-N 417.332 4.727 30 40 HJEB C[C@@H]1CN(Cc2csc(/N=C(\O)COc3cccc4ccccc34)n2)C[C@@H](C)O1 12943441 LOXIAPYTQZYNSO-HZPDHXFCSA-N 411.527 4.573 30 40 HJEB N#C[C@@H](c1ccccc1)N1CCCN([C@@H](C#N)c2ccccc2)C1c1ccccc1O 19325925 URGZWCGWLFKZMA-ZEQRLZLVSA-N 408.505 4.928 30 40 HJEB in-vitro Cc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(N3CCCCC3)nc(N)c21 20635558 KWPPYGMPNBARLD-IBGZPJMESA-N 417.557 4.558 30 40 HJEB CCOC(=O)C1=C(C)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(Cl)c1 36611772 CNIHUHQKAMJEFC-IBGZPJMESA-N 404.890 4.943 30 40 HJEB COc1cc(/C=C2/CSc3ccc(F)cc3C2=O)c([N+](=O)[O-])cc1OC(F)F 95946951 WYBQTFAFJAFEFQ-WMZJFQQLSA-N 411.357 4.716 30 40 HJEB CN/N=C(\C)[C@H](CN1CCCCC1)[C@H](C1=C(O)c2ccccc2OC1)c1ccccc1 102963453 OLGUCFQPMBDUGO-GJXITAJBSA-N 419.569 4.829 30 40 HJEB N#CC1(C#N)[C@H](c2cccnc2)[C@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@@H]21 245377401 KTXZSMKBHZIRLJ-WXFUMESZSA-N 420.447 4.505 30 40 HJEB O=C1NC(=Nc2ccccc2)S/C1=C/c1cc(Cl)cc(Br)c1O 408718559 YJEPNDCNLMVMNL-NTUHNPAUSA-N 409.692 4.700 30 40 HJEB Cc1ccc(-c2ccc(/C=C3\SC(=Nc4ccc(F)cc4)NC3=O)o2)cc1C(=O)O 408852258 QZLPMVSHBLPSKB-ODLFYWEKSA-N 422.437 4.984 30 40 HJEB COCCN1Cc2cc3cc(C)ccc3nc2S/C1=N/c1ccc(OC)cc1OC 4858686 UZSRLSPMFJBBEQ-WJTDDFOZSA-N 423.538 4.802 30 40 HJEB CCCCCCOc1ccc(OCCOc2ccc(/C=N/c3nnc[nH]3)cc2)cc1 6591999 JQNDSCUMEGPUCO-JJIBRWJFSA-N 408.502 4.972 30 40 HJEB COc1ccc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1OC 12032533 UBNPOFNNRDDXRA-DHDCSXOGSA-N 409.294 4.902 30 40 HJEB Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)S2)c1 59459451 BKQZGVGUPOVYLR-MOSHPQCFSA-N 418.478 4.894 30 40 HJEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(N(C)C)o3)S2)cc(C)c1Br 408755065 MISDUXFEOHNLKK-ZROIWOOFSA-N 420.332 4.617 30 40 HJEB Cc1cc(/C=C2\SC(=Nc3ccc(Br)c(Cl)c3)NC2=O)c(C)n1C 408787212 UWWFHYIOZFUZDH-CHHVJCJISA-N 424.751 4.949 30 40 HJEB CC1=NOC(=O)/C1=C\c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 409083626 VQKKQFBEMWPVNL-NSIKDUERSA-N 407.209 4.797 30 40 HJEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cccn1-c1cccc(C(=O)O)c1 409100225 VOAGBMKHABKAMT-PDGQHHTCSA-N 423.881 4.721 30 40 HJEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(Br)cc1OC 409109101 XTVXQSSGMOTJOD-GZIVZEMBSA-N 418.213 4.716 30 40 HJEB Cc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(Cl)cc3)S2)c(C)c1 849295 OULPOOGRNKWKPS-WXVFVKJXSA-N 401.919 4.547 30 40 HJEB CCc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(S[C@@H](C)CC)[nH]c(=O)c32)cc1 937268 XKYKZNTZKXRAAX-UGSOOPFHSA-N 409.555 4.787 30 40 HJEB C=CCOC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 2229044 SHUMRONBBGLZBP-UHFFFAOYSA-N 412.371 4.518 30 40 HJEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)cc1 2703852 AHQCSYHWTHBRSS-JOCHJYFZSA-N 410.429 4.503 30 40 HJEB Cc1cccc2cc(C#N)c(SCC(=O)Nc3ccccc3Br)nc12 4849040 FYLGJXVZCTYFSH-UHFFFAOYSA-N 412.312 4.908 30 40 HJEB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[N+](C)(C)CCOC(=O)c1ccc(Cl)cc1 5275369 ITJBREVQWVHROI-DUXKGJEZSA-N 424.989 4.577 30 40 HJEB COC(=O)c1ccc(/C=C2\Oc3cc(OCc4cccc(OC)c4)ccc3C2=O)cc1 12875137 LIVQGLQMPWBLLC-QRVIBDJDSA-N 416.429 4.677 30 40 HJEB biogenic C=C(C)[C@H](O)Cc1cc(-c2coc3cc(O)c(CC=C(C)C)c(O)c3c2=O)ccc1O 14780934 VTPPCNLZUDSZGM-HXUWFJFHSA-N 422.477 4.565 30 40 HJEB biogenic,in-vitro C/N=C1\S/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)N1C 15227529 UTLIRENFLLZYSW-GDUWUPNNSA-N 411.708 4.894 30 40 HJEB N#Cc1nc(-c2ccco2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 20390902 OEZYRARCNMFUEU-UHFFFAOYSA-N 410.477 4.718 30 40 HJEB aggregator CCOC(=O)c1ccc(-n2c(C)cc(/C=N/Cc3cn4ccsc4n3)c2C)cc1 101681655 FRAUCSXQNROJSI-FSJBWODESA-N 406.511 4.599 30 40 HJEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccncc1 409304856 SHHBAOTWWXPMJF-UHFFFAOYSA-N 400.825 4.740 30 40 HJEB CCc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(S[C@H](C)CC)[nH]c(=O)c32)cc1 937270 XKYKZNTZKXRAAX-ACJLOTCBSA-N 409.555 4.787 30 40 HJEB CCOC(=O)c1ccc(/N=C2\S/C(=C/c3c[nH]c4ccccc34)C(=O)N2CC)cc1 4649337 YICFIYWXEHYDAW-UHCYRAGWSA-N 419.506 4.969 30 40 HJEB COc1cccc([C@H]2CC(=O)N(c3ccccc3Cl)C3=C2C(=O)CCC3)c1OC 4944923 ZTWKJIJJJNQFMV-OAHLLOKOSA-N 411.885 4.885 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccco1 6303987 VJVPHRRCKXNWTA-UHFFFAOYSA-N 409.298 4.762 30 40 HJEB C=CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(OCC)c(OCC)c1 12062918 JMIQXHMUUSBPPL-JOCHJYFZSA-N 419.477 4.630 30 40 HJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1OC 18197515 JWDQVHDUBLZOPQ-JOCHJYFZSA-N 407.466 4.633 30 40 HJEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccccc1-c1cccs1 24915630 XTWAHNBCOCAGLL-UHFFFAOYSA-N 401.495 4.518 30 40 HJEB O=C(Oc1ccc(/C=N\Nc2nc3ccccc3s2)cc1)c1cccc([N+](=O)[O-])c1 33536793 PCPGVOXPOKHSDD-XKZIYDEJSA-N 418.434 4.870 30 40 HJEB Cc1cc2cc(C#N)c(N3CCCN(C(=O)Nc4ccccc4C)CC3)nc2cc1C 35313976 INEAZCSIJDCIKW-UHFFFAOYSA-N 413.525 4.776 30 40 HJEB O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)n1ncc(C(=O)Nc3ccccc3)c1N2 44859245 IDQOYHDFJTXKMQ-NRFANRHFSA-N 418.884 4.811 30 40 HJEB C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 60014550 DKVWGESVCNQBNC-UHFFFAOYSA-N 422.506 4.613 30 40 HJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc(Cl)cc1 100992092 YCNFHXGDWBFPRC-OVJLLXBISA-N 417.893 4.625 30 40 HJEB C[C@H]1C[C@@H](C)CN(c2ccc(C(=O)n3cc(C#N)c4ccccc43)cc2[N+](=O)[O-])C1 226362689 SBEXNXOPRFAYAR-IYBDPMFKSA-N 402.454 4.592 30 40 HJEB O=S(=O)(N/N=C/c1ccccc1OCc1cccc2ccccc12)c1ccccc1 408886692 LIECJYKXIFWBNB-KOEQRZSOSA-N 416.502 4.731 30 40 HJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccc(F)cc1 409063430 BSNPPTARSLYGJN-ZMOGYAJESA-N 410.405 4.553 30 40 HJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(C)s1 409309630 KDDYZJFSSHNBSA-NSHDSACASA-N 404.333 4.925 30 40 HJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc2ccccc12 5045120 BEOWWPIESQXMEI-QHCPKHFHSA-N 415.489 4.763 30 40 HJEB COc1cc(OC)c(/C=N/NCc2c(Cl)cccc2Cl)cc1Br 9195875 VCYYFCBBFGPSKW-DNTJNYDQSA-N 418.118 4.897 30 40 HJEB Cc1ccc(N/C(S)=C(/C(=O)c2ccc(C)c([N+](=O)[O-])c2)[n+]2ccccc2)cc1C 13081309 HBDLRCWFZJVFHO-UHFFFAOYSA-O 420.514 4.858 30 40 HJEB N#C[C@](/C=C/c1ccccc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 20365314 CBERVMWYNWKPAH-OVKVCFKUSA-N 407.823 4.518 30 40 HJEB CCOc1cc(/C=N\OCC(=O)Nc2ccccc2)ccc1OCc1ccccc1 33614753 ZWZWTWMTOHACSM-XYGWBWBKSA-N 404.466 4.654 30 40 HJEB O=C1NC2=C(c3nc4ccccc4s3)C(=O)[C@@H](c3ccccc3)N2c2ccccc21 102235717 BDRKMWUHCCMOJC-HXUWFJFHSA-N 409.470 4.539 30 40 HJEB CSC(=Nc1cccnc1)N1CCCN(Cc2ccc(Cl)cc2Cl)CC1 2570232 VINSGUQDXFXBOZ-UHFFFAOYSA-N 409.386 4.947 30 40 HJEB CCOC(=O)[C@@H](C#N)[C@H](c1ccc(N(C)C)cc1)n1c(=S)sc2ccccc21 5393406 DKROIYGFNXJCGY-LPHOPBHVSA-N 411.552 4.791 30 40 HJEB COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)S2)cc1 8821079 JAHRYUUYRSONKA-XDHOZWIPSA-N 421.434 4.755 30 40 HJEB N#Cc1ccc(NC(=O)CNc2ccccc2C(=O)Nc2ccc(F)cc2)cc1Cl 9912468 RPSLLMRXXPEZFD-UHFFFAOYSA-N 422.847 4.654 30 40 HJEB O=C(O/N=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1)c1ccc([N+](=O)[O-])cc1 13940727 LFLKQAPQOZBZIP-LFSOJEIQSA-N 417.377 4.778 30 40 HJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 102878525 NFWHPRGMISUMMR-MOBKVPTQSA-N 421.537 4.751 30 40 HJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2cccs2)sc1C 102931783 OYGWXODJCLSSBD-IBOXJLQUSA-N 414.483 4.587 30 40 HJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(OCC)cc3)C(C)=C2C(=O)OC)cc1 408896505 YYQWJNVAYSOCLK-JWGURIENSA-N 419.477 4.527 30 40 HJEB COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)cc1Cl 408911615 ACFQYQFMFSFNOC-UHFFFAOYSA-N 419.864 4.997 30 40 HJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc1 409177144 BUTKVVHMVXLOSB-DEDYPNTBSA-N 422.506 4.543 30 40 HJEB COc1ccc(/N=C\c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 409211175 MQAFTSHDWVLBHZ-HMAPJEAMSA-N 401.871 4.867 30 40 HJEB NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc(Cl)cc1 3178386 DLGGJVFWDFYTMZ-UHFFFAOYSA-N 402.306 4.834 30 40 HJEB Cc1c(C#N)c(NC(=O)COc2ccc(Cl)cc2Cl)n(Cc2ccco2)c1C 9595624 ZQNMGFFEKCGOER-UHFFFAOYSA-N 418.280 4.942 30 40 HJEB C[C@H](Sc1nncn1-c1ccccc1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C 22132609 HQZISAGUYDLIFM-YIRPMMGJSA-N 404.539 4.629 30 40 HJEB O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2c1ccc1c2CN(C2CCCCC2)CO1 94993397 IRBZTDCASDCIEH-JJFYIABZSA-N 405.450 4.516 30 40 HJEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1 408561501 IXDFTJUHLXXZRO-UHFFFAOYSA-N 414.534 4.939 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4cccnc4)c3C)S2)cc1 408769667 YVLWHIXYOUGTIC-BKUYFWCQSA-N 418.522 4.779 30 40 HJEB COc1ccc(N=C2S/C(=C\c3ccc(N4CCCCC4)cc3)C(=O)N2C)cc1 408960480 MASUVNNQHYPDOH-NXZXOXKRSA-N 407.539 4.919 30 40 HJEB C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1O 409298123 NLVHAJIEIISCAB-UHFFFAOYSA-N 417.509 4.769 30 40 HJEB CC(=O)N(CCc1ccccc1)/C(S)=N/C(=O)N(C1CCCC1)C1CCCC1 5431237 AGPWEONSNURUJZ-UHFFFAOYSA-N 401.576 4.671 30 40 HJEB CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2Br)NC(=O)N1 5787980 QFZNTMVDZCZHPW-INIZCTEOSA-N 405.679 4.613 30 40 HJEB C=CCOc1c(Br)cc(/C=N\Nc2ccc(C(=O)O)cc2)cc1OCC 33747511 VHZBDPMZKBVGLS-MTJSOVHGSA-N 419.275 4.557 30 40 HJEB COc1cccc(NC(=S)NCCCNc2nc3c(C)c(C)ccc3cc2C#N)c1 35291964 DWAUVXUVLWVVKX-UHFFFAOYSA-N 419.554 4.521 30 40 HJEB C=CCc1cc(C(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc(OC)c1OC 36393513 LXSGSBUEGZBKGC-UHFFFAOYSA-N 400.784 4.752 30 40 HJEB CC/C(C)=N/Nc1nc2c(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)ccc2s1 72230163 BOCPRWGOKBNRDL-YDZHTSKRSA-N 421.998 4.842 30 40 HJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1 100136521 LHWHTHPHLLMGFB-OPAMFIHVSA-N 423.534 4.769 30 40 HJEB C[C@@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCCC#N 108823516 RYDKGMKMAJPXRL-QAETUUGQSA-N 400.523 4.999 30 40 HJEB C=CCN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 224786921 WMDHSJRGLJAXRA-UHFFFAOYSA-N 401.271 4.591 30 40 HJEB COc1cccc([C@@H]2CCCCC[C@H]2OS(=O)(=O)c2ccc(C)cc2)c1OC 1725311 YGWUWPYYYFNKPI-AZUAARDMSA-N 404.528 4.834 30 40 HJEB COC(=O)C1=C(Nc2ccccc2)S/C(=C/c2ccc(C(F)(F)F)cc2)C1=O 2815809 XZOHMKVWHLSCHJ-RVDMUPIBSA-N 405.397 4.859 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)cc(Cl)c1OC 3018596 YBFMAMVSHKMBRP-QGZVFWFLSA-N 424.324 4.779 30 40 HJEB O=C(/C=C/c1ccccc1)C[C@@]1(O)C(=O)N(CCCc2ccccc2)c2ccccc21 4555114 DQYZZVZWMDUJFV-FOHRATBMSA-N 411.501 4.526 30 40 HJEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c2C#N)C1 4646582 VQOQZXAILINBCF-BPUTZDHNSA-N 402.560 4.990 30 40 HJEB N#CC1(C#N)[C@H](c2ccc(O)cc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21 13590291 DBUOARVIJSYVHD-ISJGIBHGSA-N 417.468 4.676 30 40 HJEB CCCOc1ccc(/C=C2/S/C(=N/c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc1 18088500 VMRANUMFIOLMBH-WYPBWKFOSA-N 424.522 4.886 30 40 HJEB Cc1ccc(NC(=S)NCCCNc2nc3c(C)cccc3cc2C#N)cc1C 35292342 VSSOIXWQEYTAOA-UHFFFAOYSA-N 403.555 4.820 30 40 HJEB Cc1cc(C)c2nc(NCCNC(=S)Nc3ccccc3Cl)c(C#N)cc2c1 35312871 FHMANRCYUKTQTJ-UHFFFAOYSA-N 409.946 4.775 30 40 HJEB C[C@H]1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@@]1(C(=O)O)c1ccccc1 537888 ZCGOMHNNNFPNMX-TUXHGLMRSA-N 420.528 4.894 30 40 HJEB biogenic,in-man C=CCn1c(-c2ccc(Cl)cc2)nn(CN2CCc3sccc3C2)c1=S 12924458 ADECCRZRKQGUQH-UHFFFAOYSA-N 402.976 4.998 30 40 HJEB Brc1cc(/C=N\Nc2nc3ccccc3s2)oc1Br 16545383 LEIIMROXTXUEJZ-UUASQNMZSA-N 401.083 4.860 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1 19972793 LSOWTMOKKWLXDD-VFNWGFHPSA-N 411.498 4.812 30 40 HJEB Cc1ccc(C2=NOC(=O)/C2=C\C(Br)=C\c2ccccc2)cc1[N+](=O)[O-] 101662178 QYTBKQGVCGGQTO-GNVOFHRKSA-N 413.227 4.527 30 40 HJEB COc1cc(/C=N/OCc2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1 409011490 NNQBOUTXFIWHSC-MFKUBSTISA-N 404.466 4.572 30 40 HJEB COCc1cc(C)nc(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)c1C#N 983431 ZNVUHZPTPVTVPO-UHFFFAOYSA-N 424.551 4.571 30 40 HJEB Oc1ccc(Br)cc1/C=N/n1cnnc1SCc1ccc(Cl)cc1 1286411 GUPJYYVZABAOCT-DNTJNYDQSA-N 423.723 4.574 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1)C2=O)c1ccc(F)cc1 2138750 CRDODTUDZFFDME-FMCGGJTJSA-N 414.388 4.980 30 40 HJEB biogenic C=CCc1cccc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2Cl)c1O 2321750 DTFHNXLVPCXPSI-FBHDLOMBSA-N 405.310 4.857 30 40 HJEB CN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(Cl)cc1 4700695 QTIAGIKBDZACTD-VGLIXDPASA-N 408.310 4.584 30 40 HJEB Fc1ccc(-c2[nH]ncc2/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)cc1 4870518 DMWIJJOIKVTETP-LSFURLLWSA-N 408.289 4.843 30 40 HJEB CC1=C(C(=O)c2ccccc2)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1 5786968 OFKBJCPTIOTZRE-QHCPKHFHSA-N 414.530 4.941 30 40 HJEB C#CCOc1ccc([C@@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cc1 6679100 MRGPHEYVHDDVPO-JTSKRJEESA-N 417.534 4.664 30 40 HJEB COc1ccc(CN(C(=O)COc2ccc(C#N)cc2)[C@H](C)Cc2cccs2)cc1 7890392 LEBPLMOBGABKDB-GOSISDBHSA-N 420.534 4.667 30 40 HJEB CCOc1ccc(C(C)=O)cc1CO/N=C(\C)c1nc2ccccc2n1C(F)F 9338111 LBJHWISFXMMXOL-DHRITJCHSA-N 401.413 4.974 30 40 HJEB CCOc1cc(C#N)cc(Br)c1OC(=O)c1cnc(Cl)c(Cl)c1 12820556 YHGFEADUAIUWEW-UHFFFAOYSA-N 416.058 4.640 30 40 HJEB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C#N)c3ccccc32)cc1Cl 18173712 GJWOWPOUOGIDTG-QQNJPBSNSA-N 424.887 4.723 30 40 HJEB O=C(Nc1ccccc1)ON=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20219070 SBIRFXTULOYGEW-UHFFFAOYSA-N 412.799 4.959 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2F)nnc1-c1cccc(C)c1 22010699 BEKUKDLJJMJSMU-UHFFFAOYSA-N 416.909 4.963 30 40 HJEB C=CCSc1nnc(NC(=O)c2cc(-c3ccc(OCCCC)cc3)on2)s1 46085615 OPJKRCXGNSYVFY-UHFFFAOYSA-N 416.528 4.902 30 40 HJEB O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(OC(=O)c2ccccc2)cc1 59502381 WDXBOJKWFCBGAI-HMMYKYKNSA-N 400.459 4.797 30 40 HJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc2ccccc12 102858418 LPUWJQAVKMLFLM-JBCNATCCSA-N 421.880 4.561 30 40 HJEB Clc1ccc(/N=C\c2cc(Br)c(N3CCOCC3)o2)cc1Cl 408857211 NSJKRLXJAAICSI-OCKHKDLRSA-N 404.091 4.936 30 40 HJEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(C)cc3C)NC2=O)cc1 408955547 XOTFHFNZPIFIBQ-STZFKDTASA-N 403.507 4.994 30 40 HJEB O=S(=O)(NCc1ccc(/C=N/c2ccc(Cl)cc2)o1)c1ccc(Cl)cc1 409000638 FDQGAUCUECJXDY-SRZZPIQSSA-N 409.294 4.816 30 40 HJEB CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 626381 IHIFJMCQMGWFKV-HSZRJFAPSA-N 422.569 4.842 30 40 HJEB COc1ccc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)cc1C 4628540 OSSVDXAYFPMOKD-YBEGLDIGSA-N 403.301 4.658 30 40 HJEB C#CCOc1ccc(C[C@H]2S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)cc1OCC 6960580 YXJSDTUIGKWKEG-GJQPQMNHSA-N 422.550 4.518 30 40 HJEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(C)cc1 9353776 AOUYBSDPEOKPOW-GOSISDBHSA-N 412.283 4.522 30 40 HJEB C=CCN(C(=O)c1cccc(Cn2ccnc2)c1)c1nc(-c2ccccc2)cs1 32932117 BJVPKCVCNSFCLM-UHFFFAOYSA-N 400.507 4.888 30 40 HJEB C=CCOC(=O)c1ccc2nc(-c3ccc(I)cc3)sc2c1 73635130 BNQRPMQZULBHNW-UHFFFAOYSA-N 421.259 4.911 30 40 HJEB C#CCOc1ccc2ccccc2c1/C=C1/SC(Nc2ccc(OC)cc2)=NC1=O 208533422 GTKXCKQOJIPLPH-PXLXIMEGSA-N 414.486 4.943 30 40 HJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccccc1F 409104684 DXLLUYDXOLLWAS-ZMOGYAJESA-N 410.405 4.553 30 40 HJEB CCOc1cc2c(cc1/C=C1/SC(=Nc3cccc(Cl)c3C)NC1=O)OCO2 409107163 QPSUKYBMIIJWIN-QGMBQPNBSA-N 416.886 4.667 30 40 HJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(F)c1 409337596 ZNRUFVJSXYZWSD-UHFFFAOYSA-N 402.267 4.523 30 40 HJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nnc1-c1ccncc1 2388670 IRXRTLLMFMAMQL-UHFFFAOYSA-N 413.934 4.527 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3cccnc3)nn1[C@H]2c1ccc(Cl)cc1 6732401 DVJMQPKUSPYNHC-IBGZPJMESA-N 405.889 4.652 30 40 HJEB CCCCN(C(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1)c1ccccc1 58082980 RSJKGLSMEHHPRF-UHFFFAOYSA-N 406.486 4.516 30 40 HJEB CCc1ccc(-n2c(=S)[nH]c(O)c(/C=N/c3ccc(F)c(Cl)c3)c2=O)cc1 101602327 KTNCZDXLRJRJFJ-LSHDLFTRSA-N 403.866 4.706 30 40 HJEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2cc(C)ccc2C)C1=O 408530355 KOHAAEALDFIIFL-MOSHPQCFSA-N 422.506 4.543 30 40 HJEB O/N=C/c1cc(Br)cc(Br)c1OCc1ccc(F)cc1 409042333 MLEVZCUAWXOWGF-CNHKJKLMSA-N 403.045 4.738 30 40 HJEB C#CCOc1c(I)cc(/C=N/c2ccc(C)cc2)cc1OCC 409213056 SACDPGJUJRXBQW-FYJGNVAPSA-N 419.262 4.761 30 40 HJEB Cc1ccccc1Nc1nc2nonc2nc1N/N=C/c1ccccc1C(F)(F)F 4455758 CKLHXCDUPAGWKU-AUEPDCJTSA-N 413.363 4.530 30 40 HJEB COc1cc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CCC3)cc(OC)c1OC 4739566 WPWBVSPEGNYPKU-QHCPKHFHSA-N 408.498 4.915 30 40 HJEB O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1ccc(Cl)c(Cl)c1 17250592 URMPAJVHXPROSF-UHFFFAOYSA-O 421.735 4.988 30 40 HJEB O=C1/C(=C\Nc2cccc(Cl)c2)S(=O)(=O)N(Cc2ccccc2)c2ccccc21 20558858 LGDKUOJYRABGQM-KGENOOAVSA-N 424.909 4.826 30 40 HJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc(C(C)C)cc2)no1 102703214 JVRWCHWMRXORDQ-MRJHHRETSA-N 420.440 4.872 30 40 HJEB Cc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(C)n1C 409308577 XZXOVIXKCWTMLC-UHFFFAOYSA-N 424.426 4.920 30 40 HJEB Cc1ccc(S(=O)(=O)/N=C2/S[C@H](c3ccccc3)C(=O)N2c2ccccc2)cc1 13844022 AUGIDYUHUPPERX-QAHCAUCSSA-N 422.531 4.561 30 40 HJEB C/N=C1/S/C(=C\c2cn(CCOc3ccc(C)cc3)c3ccccc23)C(=O)N1C 17167439 WBPPNJFRWQGRBW-WRKLRJIISA-N 405.523 4.561 30 40 HJEB CCOC(=O)/C(=C/C(=O)c1ccc(Br)cc1)Nc1cccc(C)c1C 409189387 KLCHDHIDHWRDDA-PDGQHHTCSA-N 402.288 4.808 30 40 HJEB Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(Sc2cccc3cccnc23)o1 1444162 FJDSTPKKAZUNPL-AFUMVMLFSA-N 412.474 4.880 30 40 HJEB O=C(Nc1cccc(C(F)(F)F)c1)c1cc2nc(C(F)F)cc(C(F)F)n2n1 2114466 CZNDCLSVIPAAFC-UHFFFAOYSA-N 406.261 4.876 30 40 HJEB C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1ccc(Cl)cc1 2626153 NOWROOPQMPYOCW-UHFFFAOYSA-N 412.946 4.501 30 40 HJEB CCCCC(=O)O/N=C1\C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccc(C)cc21 3064402 WFFADOBGPUFBHB-QOMWVZHYSA-N 418.415 4.998 30 40 HJEB CCCCOC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 3087597 IAJFVEKXBDLHIW-RGVLZGJSSA-N 421.247 4.770 30 40 HJEB CC(C)(C)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 3292357 ILSAZUKPANWNTQ-UHFFFAOYSA-N 410.539 4.982 30 40 HJEB N#CC1(C#N)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1cc2c(cc1Cl)OCO2 4454751 VQSHQDMGUYGNCL-ONUMRJAKSA-N 408.885 4.601 30 40 HJEB N#Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)cc1 5200781 BKANPXMTONCVQV-FUHWJXTLSA-N 411.387 4.667 30 40 HJEB Cn1cc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)c2ccccc21 5249810 CJTOAIDUFXZBQI-YVLHZVERSA-N 412.312 4.832 30 40 HJEB CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(Oc3ccccc3)cc2)cc1 6048623 UWWXKUWLNJASHI-LICLKQGHSA-N 407.491 4.625 30 40 HJEB C=CCn1c(-c2ccccc2)nn(CN2CCC(C(=O)c3ccccc3)CC2)c1=S 12764800 IHIFNUHOQLTPAM-UHFFFAOYSA-N 418.566 4.819 30 40 HJEB COc1ccc(CN/N=C/c2cn(Cc3cccc(C#N)c3)c3ccccc23)cc1OC 20196629 QSILOQPKWBWSSE-MUFRIFMGSA-N 424.504 4.702 30 40 HJEB COc1c(Cl)cc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc(F)cc1C#N 20611400 NBOIIUCGRDMWMY-UHFFFAOYSA-N 422.803 4.815 30 40 HJEB CC(C)c1nn(CN(Cc2ccc(C#N)cc2)CC(F)(F)F)c(=S)n1C1CC1 32935372 WWAZKPDWODONPJ-UHFFFAOYSA-N 409.481 4.766 30 40 HJEB CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc(F)c(Cl)c2)o1 36611482 ZGDYQTSOWQDADR-QPSGOUHRSA-N 416.812 4.784 30 40 HJEB C=CCN1C[C@@H](c2nc3ccccc3n2CCCOc2cc(C)cc(C)c2)CC1=O 4910453 MGXQTSPMAYEXJJ-FQEVSTJZSA-N 403.526 4.624 30 40 HJEB Sc1nnc(-c2[nH]nc3c2CCC3)n1/N=C/c1c2ccccc2cc2ccccc12 6785938 UYYFDHHKTDJZET-ZMOGYAJESA-N 410.506 4.634 30 40 HJEB CCc1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1 13768797 QHYPOSYRQPXFLN-UHFFFAOYSA-O 415.344 4.897 30 40 HJEB C=CCn1c(C)cc(-c2csc(NC(=O)c3cc4ccccc4[nH]c3=O)n2)c1C 14196946 ZCGJIOIALMGYTF-UHFFFAOYSA-N 404.495 4.508 30 40 HJEB N#Cc1c(N[C@@H](NC(=O)c2ccccc2)C(=O)c2cccs2)sc2c1CCCC2 16736748 JXCHIXDMOYMZLQ-HXUWFJFHSA-N 421.547 4.611 30 40 HJEB CCN(CC)CCNC(=O)c1ccc(/N=C\c2cc(Cl)cc(Cl)c2O)cc1 17023330 KFIRXYQYTCKSGG-CFRMEGHHSA-N 408.329 4.521 30 40 HJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)cc1 18212058 AQEBNLUEUKPLDZ-JOCHJYFZSA-N 414.461 4.572 30 40 HJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1sccc1C 409310516 VMDBPJHFMMUWEB-LLVKDONJSA-N 404.333 4.925 30 40 HJEB CCOc1ccc(CC(=O)C2=C(N3CCCCC3)CC(C)(C)CC2=O)cc1OCC 1425469 PPCCPSADUFGPLZ-UHFFFAOYSA-N 413.558 4.725 30 40 HJEB Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)/C=C/C=C/c2ccccc2)c2ccccc21 2062684 RVUMQYBQKFCNQI-LRNBTNGBSA-N 423.512 4.958 30 40 HJEB Cc1ccc(Nc2nc3nonc3nc2N/N=C/c2ccc(C(C)(C)C)cc2)cc1 4596809 VHEFIQYVODYIBX-YDZHTSKRSA-N 401.474 4.808 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nn1[C@@H]2c1cccnc1 4747161 UHHOOTIRQWPVMK-HXUWFJFHSA-N 417.538 4.624 30 40 HJEB O=C(Nc1ccccc1)c1nc[nH]c1/N=C(/NCc1ccccc1)Nc1ccccc1 8695037 OTSVIWLMIQWBFQ-UHFFFAOYSA-N 410.481 4.551 30 40 HJEB COC(=O)c1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1 8722217 YRHFVOBHRFPDMW-ZSICUCBDSA-N 418.474 4.870 30 40 HJEB O=[N+]([O-])c1ccc(N/N=C2/C[C@H](c3ccccc3)Oc3ccccc32)c([N+](=O)[O-])c1 31649495 AVBFPPASPXEMCY-XIBJSWNYSA-N 404.382 4.843 30 40 HJEB COc1cccc(NC(=S)NCCCNc2nc3cc(C)cc(C)c3cc2C#N)c1 35292322 BWOGPFUATMTGCG-UHFFFAOYSA-N 419.554 4.521 30 40 HJEB Cc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4cccc(Cl)c4)CC3)c2c1 64473852 NFQCZHHGMLZKJK-UHFFFAOYSA-N 418.928 4.601 30 40 HJEB C=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F 100045122 BIMKLIBXHCWZBP-UHFFFAOYSA-N 400.159 4.895 30 40 HJEB O=C1Nc2ccc(Br)cc2/C1=N/N=Cc1ccc(Cc2ccccc2)cc1 254844300 JJNTXQHKZLZYCZ-UHFFFAOYSA-N 418.294 4.815 30 40 HJEB O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1)c1cccc2ccccc12 408898077 KGSZDNAGSLVXMG-AFUMVMLFSA-N 412.405 4.808 30 40 HJEB N#C[C@@H](C(=O)CCCC(=O)Nc1cccc([N+](=O)[O-])c1)c1cccc2ccccc12 1613947 ARLRSFXGWFQWRH-OAQYLSRUSA-N 401.422 4.733 30 40 HJEB CC(C)(C)c1csc(N2N=C(c3ccccc3)/C(=N\Nc3ccccc3)C2=O)n1 4833205 AIRVIGYQIWQANL-NCELDCMTSA-N 403.511 4.660 30 40 HJEB C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2C)S1)C1CCCCC1 6995652 VZHDFAPDEMRIOW-PDERCVKFSA-N 420.966 4.521 30 40 HJEB Cc1ccc(CN2C(=O)N/C(=C/c3ccccc3OCc3ccccc3C#N)C2=O)cc1 8400781 PUHIYZCIXUBSQR-OEAKJJBVSA-N 423.472 4.539 30 40 HJEB CCC(=O)C1=C(c2ccc(C)cc2)N(C(=O)CC)n2c(nnc2C2CCCCC2)S1 8601793 GIPPJMNJTHRAAA-UHFFFAOYSA-N 424.570 4.962 30 40 HJEB O=C1/C(=C/c2ccc([N+](=O)[O-])o2)S/C(=N/Cc2ccccc2)N1Cc1ccccc1 16477864 PMPZDLKAMQSSAG-ZQRXGZGKSA-N 419.462 4.861 30 40 HJEB CSc1ccc([C@@H]2C(C(=O)C3CC3)=C(O)C(=O)N2c2ccc(F)c(F)c2F)cc1 58308602 GEZLXIIWSKFSOD-GOSISDBHSA-N 419.424 4.705 30 40 HJEB CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OC 408532706 OPODNCYRRRGBJU-BOPFTXTBSA-N 402.903 4.947 30 40 HJEB C=CCSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)CO[C@](C)(CC)C3 1835431 JNZNZRMZWFLBHH-HSZRJFAPSA-N 407.539 4.609 30 40 HJEB CCN(CC)c1ccc(/C=N/c2sc3c(c2C(=O)OC)CC[C@@H](C)C3)c(O)c1 2736720 JWPKYLUMORLXQF-JMKVTYIUSA-N 400.544 4.962 30 40 HJEB Cc1oc2cc(OCC(=O)Nc3cccc(C#N)c3)ccc2c(=O)c1-c1ccccc1 3326179 KCBFZJJSZCNZIP-UHFFFAOYSA-N 410.429 4.658 30 40 HJEB Oc1c(Br)cc(Br)cc1/C=N/C1=NN(c2ccccc2)CC1 4210453 ACBHTRUGYUVYIZ-VXLYETTFSA-N 423.108 4.560 30 40 HJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccccc1C(F)(F)F)n1ncnc1N2 18197613 AMRSJLCOLTVGRR-VOJFVSQTSA-N 416.428 4.774 30 40 HJEB Cc1ccc(C)c(N/N=C2\C(=O)N(C3CSC3)c3ccc(C(F)(F)F)cc32)c1 223744965 YUFMRXQRUOMSPU-BWAHOGKJSA-N 405.445 4.600 30 40 HJEB CC1(C)SC(=S)N(/N=C/c2ccco2)[C@@H]1N(O)C(=O)Nc1ccc(Cl)cc1 1055045 VGABBJFDTZJZDX-LEBHLANCSA-N 424.935 4.629 30 40 HJEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1ccc(F)cc1 9363695 XOXWBPGRLHJGNG-ULJHMMPZSA-N 413.865 4.793 30 40 HJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccco2)cc1 13127466 HZWLCERKQSGFRA-GOSISDBHSA-N 424.478 4.535 30 40 HJEB C=CCn1cc(C(=O)Nc2ccc(C)c(Cl)c2)c2nn(-c3ccccc3)c(=O)c-2c1 17120780 XVLVBUWHHRPLBE-UHFFFAOYSA-N 418.884 4.539 30 40 HJEB COc1ccc(CN/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)cc1OC 20195913 NFRBKMMZXHQPOG-FSJBWODESA-N 415.833 4.649 30 40 HJEB O=C(/C=C\c1ccc2c(c1)OCO2)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1 33374234 PFMBCYDUCYEWJN-DAXSKMNVSA-N 406.419 4.766 30 40 HJEB C=CCSc1ccccc1NC(=O)COC(=O)c1cc2ccc(F)cc2nc1C 40023660 OYYRZGRJDSHQHP-UHFFFAOYSA-N 410.470 4.756 30 40 HJEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OC 409105742 LTSDIPKUXHTPAB-GZIVZEMBSA-N 418.213 4.716 30 40 HJEB C=CCc1cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cc(OC)c1OC 409330944 MPSPDGAALSPJHC-WOJGMQOQSA-N 415.511 4.977 30 40 HJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cccc(OC)c1 2444405 FFDUDCMWCSWKAL-UHFFFAOYSA-N 422.554 4.796 30 40 HJEB CCn1c(S[C@H](C)C(=O)Nc2ccccc2C#N)nnc1-c1ccc(Cl)cc1 3386243 UGEMLUGEZLSEDH-CYBMUJFWSA-N 411.918 4.609 30 40 HJEB COc1ccc([C@@H]2CC(=O)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)c(OC)c1 4944928 QWEILWBAFRWUNE-SFHVURJKSA-N 411.885 4.885 30 40 HJEB CC(C)Oc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 6824572 SENAZJLSYAKGGZ-ZDUSSCGKSA-N 413.568 4.659 30 40 HJEB N#CC1(C#N)[C@H](c2cccnc2)[C@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@H]21 13479750 KTXZSMKBHZIRLJ-RBZQAINGSA-N 420.447 4.505 30 40 HJEB CC(C)Oc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 17089676 VIPYOKIZOKRPGA-ZDUSSCGKSA-N 413.568 4.659 30 40 HJEB N#Cc1cc(NC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)ccc1Cl 58550574 XQINAONUULEMGV-UHFFFAOYSA-N 405.870 4.773 30 40 HJEB C=CCOc1ccc(C(=O)NCc2nc(C)c(-c3ccc(Cl)cc3)o2)cc1OC 79074035 QWPIHNCBURSRHO-UHFFFAOYSA-N 412.873 4.807 30 40 HJEB O=C(OCC(F)(F)[C@@H](F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F 169795668 MEVCLQPYAUIZFA-GSVOUGTGSA-N 408.110 4.508 30 40 HJEB C=CCOc1c(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)cccc1OC 408536402 ZHGLUIWQSBVGRG-AQTBWJFISA-N 413.520 4.674 30 40 HJEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1cccc2ccccc12 409353649 PAXHQFMFRXPIMX-UHFFFAOYSA-N 408.461 4.545 30 40 HJEB N#CC(C#N)=c1ccc2c(c1)N1C3=C(CCCC3)[C@H](c3ccccc3)[C@H]3CCCC[C@]31N=2 2294956 GCAYKRDFPMWOOZ-KEKPKEOLSA-N 418.544 4.836 30 40 HJEB CSc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1 4944115 OWZQPDXHJUMQPV-FPTDNZKUSA-N 419.550 4.656 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)c(OC)c1 11868594 ISJGWMUUZGMYOV-JJFYIABZSA-N 420.392 4.678 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(C(C)C)cc2)no1 13003379 PHYWMWKBDXDSIK-FQEVSTJZSA-N 406.438 4.791 30 40 HJEB COC(=O)Nc1sc(N/N=C\c2ccc(OC)c(OC)c2)nc1-c1cccs1 31829207 AISNRQLMMKMEKQ-GRSHGNNSSA-N 418.500 4.513 30 40 HJEB CCc1ccc(N2C=C(C(=O)c3ccc(OC)cc3)S(=O)(=O)c3ccccc32)cc1 32984184 RWZBNSPNGGNKJX-UHFFFAOYSA-N 419.502 4.907 30 40 HJEB Cc1c(C(=O)[C@@H](C#N)c2ncc(C(F)(F)F)cc2Cl)cnn1-c1ccc(F)cc1 58776418 HDFQBWHMKSJLIU-AWEZNQCLSA-N 422.769 4.877 30 40 HJEB CCOc1ccc(/N=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)cc1 100242812 WNAQGTDWXDAYFB-XYGWBWBKSA-N 404.466 4.862 30 40 HJEB CCCCCCCC[n+]1c(C)n(CC)c2cc(C(=O)OCC)c(C(=O)OCC)cc21 100494319 KFSMNSLDNYBKNY-UHFFFAOYSA-N 417.570 4.971 30 40 HJEB CCCCCCCCCC(=O)O[C@@H](COCc1ccccc1)CN1CCOCC1 100671740 CZGGPJTXLGFSOW-HSZRJFAPSA-N 405.579 4.588 30 40 HJEB COc1ccccc1/N=C1\SCCCN1C(=O)c1ccccc1Br 102010532 WUNHWUNQFJYGOI-ZZEZOPTASA-N 405.317 4.725 30 40 HJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c[nH]c2ccccc12 1531236142 QUAFLBAMQPAZQK-ZMOGYAJESA-N 423.314 4.865 30 40 HJEB Cc1ccc(N/C(S)=C(/C(=O)c2ccc(OC(F)F)cc2)[n+]2ccccc2)cc1 3341261 YJWBGGRLQWFAJJ-UHFFFAOYSA-O 413.469 4.935 30 40 HJEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1c(F)cccc1Cl 4918203 SXZILRUKYUQYNK-IIBYNOLFSA-N 402.849 4.807 30 40 HJEB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C#N)cc2)NC(=O)N1c1ccccc1 8728419 SPTVHJNRBJKXPM-QHCPKHFHSA-N 408.461 4.742 30 40 HJEB CCCCCCCC(=O)N[C@H]1C(=O)c2ccccc2N[C@H]1c1ccc(N(C)C)cc1 101165289 KZHVGGIWBWLYCT-BJKOFHAPSA-N 407.558 4.947 30 40 HJEB N#CCn1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c2ccccc21 409128897 LFTIEEYPASHPQL-RCCKNPSSSA-N 401.491 4.834 30 40 HJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1Oc1ccc([N+](=O)[O-])cn1 409208508 CQAXLVNCCXCHGH-UUYOSTAYSA-N 423.385 4.535 30 40 HJEB C/C(C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O)=C\c1ccco1 409297462 WREYVXPNFMMCFX-BDJZURQXSA-N 400.276 4.813 30 40 HJEB COc1ccc(/C=N/Nc2cc(C(F)(F)F)nc(-c3ccccc3)n2)c(OC)c1 4713122 NLKKVQMUFLTFQP-WYMPLXKRSA-N 402.376 4.626 30 40 HJEB COc1ccc(NC(C)=O)cc1NC(=O)c1ccccc1Sc1ccccc1C#N 6587096 VXWAXYFNENWHSS-UHFFFAOYSA-N 417.490 4.929 30 40 HJEB C#CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC 15083446 FANFQNSBNPTASQ-DEOSSOPVSA-N 402.494 4.929 30 40 HJEB CCOC(=O)/C(=C\NC(=S)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 17222527 SMSVSGFLSIBMMK-KAMYIIQDSA-N 423.321 4.610 30 40 HJEB CC(C)CNC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 21721988 PJWRYLZLNXDWAE-QHCPKHFHSA-N 409.555 4.501 30 40 HJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)N(c1ccccc1)C(C)C 32604061 NEYUYGXHXUIBNZ-UHFFFAOYSA-N 422.554 4.577 30 40 HJEB O=C1CCCC2=C1[C@H](c1ccccc1Cl)n1ncc(C(=O)Nc3ccccc3)c1N2 44859050 CPKMMCYVNFNUKG-NRFANRHFSA-N 418.884 4.811 30 40 HJEB CSc1nc2ccc(/N=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2s1 59483327 JNOWGYWQXCPXGC-UDWIEESQSA-N 414.512 4.514 30 40 HJEB CCOc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)cc1 98086648 GTNABLLBLAULCG-LPYMAVHISA-N 418.902 4.561 30 40 HJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccccc2F)sc1C 102878488 IJTBUUYVTKOQMI-IBOXJLQUSA-N 414.483 4.587 30 40 HJEB CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@@H]1C(=O)C=CC(=O)[C@@H]13 105366763 JEPJECUEGPLKEW-KTDYLLLESA-N 410.554 4.836 30 40 HJEB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1cc(C#N)c(C#N)c(O)n1 118913511 DJFWMEYJFDXCMF-LBVFDDLJSA-N 417.553 4.938 30 40 HJEB CCOc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(Br)c1OCC 408728683 RJZOIDJKEOMVAW-RGVLZGJSSA-N 403.280 4.569 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)cs3)S2)cc1 408952929 NEUMTMDFVNAUPQ-RIYZIHGNSA-N 409.330 4.801 30 40 HJEB C=CCSC1=NC(C)=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OC)cc2OC)N1 408975947 DCVJGNWCSJZDCL-OAQYLSRUSA-N 423.538 4.536 30 40 HJEB O=[N+]([O-])c1cc(/C=N/c2ccc3nc(-c4cccc(F)c4)oc3c2)c(O)c([N+](=O)[O-])c1 3113288 QTHCFINUDFHIOB-LSHDLFTRSA-N 422.328 4.907 30 40 HJEB C=CCN1C[C@@H](c2nc3ccccc3n2CCOc2ccc(Cl)c(C)c2)CC1=O 4910255 GYXWXSGHDDNYNE-KRWDZBQOSA-N 409.917 4.579 30 40 HJEB Cc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccc(F)cc1 9259264 XONPRHACGKQYTQ-MFKUBSTISA-N 421.497 4.699 30 40 HJEB CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccs2)s1 13733139 ZEEAZBFEJROLCQ-ZDUSSCGKSA-N 417.537 4.567 30 40 HJEB CCOC(=O)C1=C(C)N/C(=C\c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)C1=O 16682323 HCBSAHXOLQBZPS-MFOYZWKCSA-N 419.308 4.751 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)cc2)cc1 16973195 NJJZRQMOFVRMCP-FQEVSTJZSA-N 404.853 4.826 30 40 HJEB CN(Cc1ccccc1)Cc1c(O)ccc2c1O/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O 20533354 RATFXMYCNLGULU-XKZIYDEJSA-N 416.433 4.549 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1 102801255 SJGJWMNQNQFHOJ-GROYHEBESA-N 410.882 4.731 30 40 HJEB COc1cccc(/C=C2\SC(=Nc3cccc(F)c3)N(C)C2=O)c1OC(C)C 409013355 NBRMKHLKZPEVDX-DDOGFQLYSA-N 400.475 4.855 30 40 HJEB C=CCn1c(SCc2ccc(OCc3ccccn3)cc2)nnc1-c1ccco1 48325840 VHMPXVJGCCTQEM-UHFFFAOYSA-N 404.495 4.990 30 40 HJEB CCOc1ccccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409281421 MHJNXYZXDBBMCJ-UHFFFAOYSA-N 414.303 4.563 30 40 HJEB CC(C)(C)c1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(C#N)cc3)C2=O)cc1 3211699 RAJNBCWLUINZPQ-UDWIEESQSA-N 404.491 4.775 30 40 HJEB C=CCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nnc1C1CCCCC1 3423768 HPUYNVMWUGGWBK-HXUWFJFHSA-N 410.587 4.798 30 40 HJEB CCOc1cc([C@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(=O)CC)ccc1O 4663329 CQFDKDOUVRMURT-DEOSSOPVSA-N 406.482 4.708 30 40 HJEB CCOc1cc(/C=C2\S/C(=N\c3ccc(N(CC)CC)cc3)NC2=O)ccc1O 5519983 OGOHCDBUJKRXGJ-ZHZULCJRSA-N 411.527 4.529 30 40 HJEB CCCCOc1ccccc1/C=N/N=C1\NC(=O)[C@H](Cc2ccc(CC)cc2)S1 5546141 IJTAVIBLHHVUNC-DOZBRYHWSA-N 409.555 4.592 30 40 HJEB COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 8817468 AYGPQWUKYDHIQY-LJQANCHMSA-N 420.490 4.551 30 40 HJEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1 9328822 PVNLXTGSSUBNNV-IBGZPJMESA-N 411.816 4.851 30 40 HJEB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 19905023 UWQXWOJVNASZLI-QFIPXVFZSA-N 417.465 4.510 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1F 108002459 VMUXNXQOSBHNAZ-UHFFFAOYSA-N 402.882 4.654 30 40 HJEB COc1ccccc1NC(=O)c1sc(NC(=O)c2ccccc2F)c(C#N)c1C 838400 XJHIXWUPRYSDEL-UHFFFAOYSA-N 409.442 4.581 30 40 HJEB COC(=O)c1ccc(/N=C2\S/C(=C/Nc3ccc(C)c(Cl)c3)C(=O)N2C)cc1 6449764 VFSCOHMUVNGPRU-BPRJVQAXSA-N 415.902 4.581 30 40 HJEB Cc1cc(N2CCCC2)ccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 33714993 ZZKOARXGTAQNCG-OVVQPSECSA-N 408.505 4.854 30 40 HJEB C=CCN(C(=O)c1ccc(OCc2cccnc2)cc1)c1nc2c(s1)CCCC2 40129720 XZBUKGZFKGZBDP-UHFFFAOYSA-N 405.523 4.829 30 40 HJEB C=C[C@@H](C)N1C(=O)S/C(=C\c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)C1=O 408544459 TZLNSJRZPIWLIW-XTBHVRTMSA-N 422.462 4.592 30 40 HJEB Cc1cc(/C=N/N2C(=O)c3ccccc3C2=O)cc(C)c1OCc1ccc(F)cc1 408856019 HVEKKBFIGZKNCR-LGJNPRDNSA-N 402.425 4.652 30 40 HJEB CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1 1079940 FBZAUPJQFUEPEY-GOSISDBHSA-N 408.429 4.898 30 40 HJEB COCCCN1C(=O)/C(=C/c2ccc(Cl)cc2)S/C1=N\Cc1ccccc1 3305206 NEONLDGYILEWAS-IVTNFPRSSA-N 400.931 4.849 30 40 HJEB C=CCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2scc(C3CC3)c2c1=O 3443181 QBRQJZGWXDHFMN-UHFFFAOYSA-N 421.547 4.978 30 40 HJEB O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)C=C1c3cc4c(cc3CCN12)OCCCO4 5483152 YPNMUWBCZPEHRD-HXUWFJFHSA-N 417.480 4.991 30 40 HJEB CC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1 5786969 OFKBJCPTIOTZRE-HSZRJFAPSA-N 414.530 4.941 30 40 HJEB C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N(CCC#N)c1ccccc1 9816931 LCSRPSHHVOOZQK-OAHLLOKOSA-N 423.567 4.769 30 40 HJEB CCOc1cccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1O 12465733 AZSJZKVOKRNQEA-IMRQLAEWSA-N 413.521 4.512 30 40 HJEB C=CCN(C(=O)c1ccc2nc(CC)c(CC)nc2c1)c1nc2c(s1)CCCC2 23688551 GZQMRBIRBRNJQV-UHFFFAOYSA-N 406.555 4.923 30 40 HJEB CN(C)Cc1cc(C(=O)/C=C\c2c(Cl)cccc2Cl)cc(CN(C)C)c1O 31870597 BECHAMFDVUEQRA-HJWRWDBZSA-N 407.341 4.718 30 40 HJEB COc1cc(/C=N\OCC(=O)Nc2ccccc2Cl)ccc1OCc1ccccc1 35177960 YGTLZUWDFWZHHE-QFEZKATASA-N 424.884 4.917 30 40 HJEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(Cl)cc3)N(C)C1=O)S2 100496583 UGRTWDNLFVIPEF-HSHHTGOPSA-N 417.943 4.953 30 40 HJEB C=CCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 224965481 IOUCUHQSSMNWHZ-UHFFFAOYSA-N 405.825 4.749 30 40 HJEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2c(C)cccc2C)C1=O 408531067 LUSMNSVFMQMRRF-UYRXBGFRSA-N 422.506 4.543 30 40 HJEB CC(C)/N=C1\S/C(=C/c2ccc(N(C)C)c(Br)c2)C(=O)N1C(C)C 409212505 QQUGRAUJSWOERA-FBPBHIITSA-N 410.381 4.604 30 40 HJEB COC(=O)c1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc1OC 924063 SMDVIYQJDQOHKF-DEOSSOPVSA-N 414.461 4.703 30 40 HJEB C=C(C)CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4 2254659 JSQYYBVKTVIFGO-UHFFFAOYSA-N 422.579 4.701 30 40 HJEB C=C(C)Cn1c([C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)nc2ccccc21 4033377 VSFLWAFQBZNPGS-OAHLLOKOSA-N 410.315 4.895 30 40 HJEB COC(=O)[C@@H]1C2=C(C(=O)CC1(C)C)[C@H](c1cccnc1)c1c(ccc3ccccc13)N2 4708021 XIHBLSKXRGYKBR-OFNKIYASSA-N 412.489 4.835 30 40 HJEB N#Cc1c(NC(=O)CN2CCC(Cc3ccccc3)CC2)sc2c1CCCCC2 6640204 AAAOQVXOPURIEB-UHFFFAOYSA-N 407.583 4.782 30 40 HJEB N#Cc1c(NC(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)sc2c1CCC2 9712217 NIZKSPKGTQLFNY-CQSZACIVSA-N 422.579 4.536 30 40 HJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1cc(C)ccc1C 17084978 LVENAVCRUUWZSQ-KHUIZHDGSA-N 407.539 4.758 30 40 HJEB COc1ccc(C(=O)NC2(C#Cc3cncc4ccccc34)CCCCC2)cc1OC 19559884 KOGQNUWCEMANCU-UHFFFAOYSA-N 414.505 4.736 30 40 HJEB C=CCc1cc(C(=O)Nc2cccc(OCc3ccccn3)c2)cc(OC)c1OC 31454341 DIJSXZJHATXBBU-UHFFFAOYSA-N 404.466 4.659 30 40 HJEB CCc1ccc(-c2noc(CCC(=O)Nc3ccccc3SCCC#N)n2)cc1 95953494 PHPJJNWKZBZAKG-UHFFFAOYSA-N 406.511 4.876 30 40 HJEB C=CCOC(=O)/C=C/c1ccc(OCc2ccccc2)c(I)c1 226332376 BPRICTFPRACBHZ-PKNBQFBNSA-N 420.246 4.613 30 40 HJEB CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)C[C@H]1c1ccccc1 1080023 NXJYWPJCNNHJSB-AZUAARDMSA-N 403.400 4.937 30 40 HJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCc1cccc([N+](=O)[O-])c1 2621766 YLJUQYQLABVLBM-UHFFFAOYSA-N 410.499 4.806 30 40 HJEB N#Cc1ccc(C(=O)OCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)cc1 5463906 JXFNAMGHXQWHIS-NRFANRHFSA-N 414.486 4.595 30 40 HJEB C=CCn1c(C)cc(C(=O)CSc2nc(-c3cc(Cl)ccc3OC)n[nH]2)c1C 6060511 LXHQNRYXTUMETA-UHFFFAOYSA-N 416.934 4.713 30 40 HJEB C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1C1CCCCC1 8705613 JNDYABIXGLRMLZ-UHFFFAOYSA-N 400.548 4.634 30 40 HJEB N#Cc1c(NC(=O)COc2ncc(C(F)(F)F)cc2Cl)sc2c1CCCC2 9539896 QJQVNQCQPYCKEF-UHFFFAOYSA-N 415.824 4.583 30 40 HJEB C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(C)c1)C1=C(CC(C)(C)CC1=O)N2 33810392 DHAFEWBOIFKTDO-KRWDZBQOSA-N 407.539 4.557 30 40 HJEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)ccc1OCC 59136322 PJUAOFGHMMKFFT-DTQAZKPQSA-N 410.470 4.625 30 40 HJEB Cc1ccc(C(=O)O)cc1/N=C\c1cn(Cc2ccc(C(=O)O)o2)c2ccccc12 408544147 VATNYHUCIHHQQU-MYKKPKGFSA-N 402.406 4.738 30 40 HJEB CCc1ccc(NC(=O)COc2cccc(C=C3C(=O)c4ccccc4C3=O)c2)cc1 408576019 QILKECBMDMPNNZ-UHFFFAOYSA-N 411.457 4.729 30 40 HJEB COc1ccc(/N=C\c2ccc(OCC(=O)NCc3ccccc3)cc2)cc1Cl 408801141 UEZVIXHNJSRTAD-QFEZKATASA-N 408.885 4.794 30 40 HJEB Cc1cc(Br)ccc1/N=C\c1ccc(O)c(I)c1 408904718 NNTBCYWKIKTTHY-IUXPMGMMSA-N 416.056 4.818 30 40 HJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C1=O 409137799 YBVUIYCJOMNAJJ-LICLKQGHSA-N 421.255 4.790 30 40 HJEB Cc1c(/C=N/N2C(=O)CSC2=S)c2ccccc2n1Cc1ccccc1Cl 409331241 MXEKZZBDLVDEIJ-LSHDLFTRSA-N 413.955 4.846 30 40 HJEB C=CCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CCCC4 1836466 JIYLHPXHGAMGSQ-UHFFFAOYSA-N 408.552 4.560 30 40 HJEB O=S(=O)(c1ccc(Cl)cc1)[C@@H](N=C(Cl)Cl)C(Cl)(Cl)Cl 2694743 USTGCTLLLNIUHF-SSDOTTSWSA-N 403.929 4.644 30 40 HJEB CCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccccc1C 13098369 FUPYYBQMOGMNMW-NWIBBQCFSA-N 413.518 4.895 30 40 HJEB C=CCN1C(=O)[C@@]2(Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN32)c2ccccc21 13809728 XHLNUGWFNARFFG-SQHAQQRYSA-N 421.500 4.924 30 40 HJEB COC(=O)c1ccc(/C=N/c2ccc(/N=C/c3ccc(C(=O)OC)cc3)cc2)cc1 16194167 GZJQUSIBNNJMTJ-RYQLWAFASA-N 400.434 4.761 30 40 HJEB COc1cc(/C=C(\c2nc(C)cs2)c2nc3ccccc3n2C)ccc1OCC#N 36393164 NLOVKBYYGLHEIV-ATVHPVEESA-N 416.506 4.838 30 40 HJEB COc1ccccc1/C=N/N=C1\S[C@@H](C)C(=O)N1Cc1cccc2ccccc12 51366788 ZVGBBXYACOJTPT-HDKOPHNOSA-N 403.507 4.702 30 40 HJEB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@H](OC(C)=O)[C@]2(C)C(C(C)=O)=CC[C@@H]32)C1 118930636 UCOLWRRHMWHIQI-NOVBWGJXSA-N 416.558 4.628 30 40 HJEB COc1ccc(N=C2S/C(=C\c3ccc(N4CCCC4)cc3C)C(=O)N2C)cc1 408962274 XXNVCPCWRCNJMV-IRZHRRCCSA-N 407.539 4.838 30 40 HJEB COc1ccc(OC)c(COc2ccc(C=C3C(=O)CC(C)(C)CC3=O)cc2OC)c1 408986304 BRRRMFDLESTLAH-UHFFFAOYSA-N 424.493 4.633 30 40 HJEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2)S/C1=C\c1ccc(Sc2ccccn2)o1 408993862 XMWKCVDUPVCQTO-PTNGSMBKSA-N 424.463 4.626 30 40 HJEB CC(=O)c1sc(NS(=O)(=O)c2cccc3cccc(Cl)c23)c(C#N)c1C 409121462 XBNMEWBTVLEHAL-UHFFFAOYSA-N 404.900 4.738 30 40 HJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OC 409326230 ISNICHLPBDQZAQ-ZDUSSCGKSA-N 414.303 4.563 30 40 HJEB COc1ccccc1-n1c(SCc2ccccc2C#N)nc2ccsc2c1=O 1565520415 SDJMLHZAWWBTFG-UHFFFAOYSA-N 405.504 4.620 30 40 HJEB CCn1c(N/N=C/c2ccncc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 4837520 XHBUWGOIEFQPKI-WPWMEQJKSA-N 413.525 4.529 30 40 HJEB Cc1ccc(COc2cccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 6841199 SBSQHSLFKRVHIN-LPYMAVHISA-N 406.398 4.836 30 40 HJEB C=CCn1c(C)cc(C(=O)Cn2nc(-c3cccs3)c3ccccc3c2=O)c1C 12756934 XVTVPBYFRCWJOM-UHFFFAOYSA-N 403.507 4.612 30 40 HJEB COc1ccc(-c2c[n+](CC(=O)c3ccc(Cl)cc3Cl)c3n2CCC3)cc1 13786347 HQHUNZXLNNMUHY-UHFFFAOYSA-N 402.301 4.587 30 40 HJEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(C)c1 14133417 SSTKNNYJJYOMHG-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc(O)c(Br)c1 408532797 VXXZZNHDMIGNLB-ZSOIEALJSA-N 409.692 4.700 30 40 HJEB COc1cc(Cl)c(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 409102907 BRMDXKUNACLKCV-ODCIPOBUSA-N 403.744 4.730 30 40 HJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](CC(C)C)CC(=O)O4)C2=O)cc1 1081802636 LIJLTFZSNSVDLW-YDDPGSGASA-N 406.434 4.528 30 40 HJEB C=C(C)CSc1nnc2n(-c3ccccc3C)c(=O)c3c4c(sc3n12)CCCC4 986175 VSFQFTIBOPLQBR-UHFFFAOYSA-N 422.579 4.950 30 40 HJEB C=C(C)COc1ccc(/C=C/[C@@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)cc1OC 2131884 QOFJPCHQBQMWEG-TYBKAHOSSA-N 418.537 4.596 30 40 HJEB biogenic CC(=O)N1CCc2c(sc(NC(=O)c3ccccc3Oc3ccccc3)c2C#N)C1 4275230 PRVAMPZKLIRCNS-UHFFFAOYSA-N 417.490 4.569 30 40 HJEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1N/N=C/c1ccc2nccnc2c1 5458373 ASUQTPYTNSLFDG-CCVNUDIWSA-N 405.465 4.619 30 40 HJEB Cc1ccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cn3)o2)c(Br)c1 15228766 MYPVLIZSQCDEJR-KEBDBYFISA-N 401.220 4.767 30 40 HJEB N#CCCN(C(=O)COC(=O)CSc1ccccc1Cl)c1cccc(Cl)c1 22354315 QCCWEZZFUACUST-UHFFFAOYSA-N 423.321 4.576 30 40 HJEB Cc1ccc(C)c(NC(=S)NCCNc2nc3cc(C)c(C)cc3cc2C#N)c1 35312857 QPEKLQFWQMUNNO-UHFFFAOYSA-N 403.555 4.739 30 40 HJEB Cc1cccc(/N=C2/c3cc([N+](=O)[O-])ccc3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])c1 84459793 TXXZCDVOLGIYSQ-MRCUWXFGSA-N 404.338 4.869 30 40 HJEB N#Cc1c(NC(=S)NC(=O)Cc2ccc(Cl)cc2)sc2c1CCCCCC2 2316701 CTMKZARNONCIKV-UHFFFAOYSA-N 417.987 4.988 30 40 HJEB COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C/c1cccs1)C2=O 2402847 WEWNSFPLQIGOCZ-XDHOZWIPSA-N 408.431 4.601 30 40 HJEB CCCCCCC(=O)/N=C(/NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 3765405 IFYRNKAMYJELKH-UHFFFAOYSA-N 420.561 4.672 30 40 HJEB Cc1ccc(N/C(S)=C(\C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccccc2)c(C)c1 4773355 AYFZRHHEBAILKG-UHFFFAOYSA-O 406.487 4.550 30 40 HJEB N#CC1(C#N)[C@H](c2ccc(O)cc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 4797291 DBUOARVIJSYVHD-UBFVSLLYSA-N 417.468 4.676 30 40 HJEB N#CC1(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)CCCCC1 6114598 AHQBGPDUZMECBJ-UHFFFAOYSA-N 408.552 4.793 30 40 HJEB Cc1ccc(/N=C2/NC(=O)[C@H](CC(=O)Nc3cc(Cl)ccc3C)S2)cc1C 6755324 ULZJVFMKKKGVCW-KRWDZBQOSA-N 401.919 4.513 30 40 HJEB COc1ccc(NC(=O)c2ccc(N/N=C/c3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc1 13810534 GRWNEQWCNMYEMI-YDZHTSKRSA-N 424.844 4.955 30 40 HJEB C=CCc1cc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)ccc1OC 14397281 LIOCEXRSVWMGIO-UHFFFAOYSA-N 414.505 4.649 30 40 HJEB CCN(CC)c1ccc(/N=C/C(C(C)=O)=C2\C(=O)N(c3ccccc3)N=C2C)c(C)c1 16678402 VLLWIXGRPLDGNL-ASVBBNDWSA-N 416.525 4.852 30 40 HJEB C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC(C)C 19535904 XCGHYDJAAMSQJU-JOCHJYFZSA-N 409.526 4.807 30 40 HJEB C=C(C)CSc1nnc(SCC(=O)Nc2ccc(C(=O)OCCC)cc2)s1 24828235 KZRHEXZSHZOIRC-UHFFFAOYSA-N 423.585 4.504 30 40 HJEB COc1cc(/C=N\OCC(=O)Nc2cccc(C)c2)ccc1OCc1ccccc1 33666362 YPRXUYXBVOZXKN-MYYYXRDXSA-N 404.466 4.572 30 40 HJEB CCCCCCCCNCc1ccc(-c2cc(C(=O)OC)cc(C(=O)OC)c2)o1 105346398 DRVGMVAZJSFJEE-UHFFFAOYSA-N 401.503 4.970 30 40 HJEB C[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCCC#N 108823523 RYDKGMKMAJPXRL-LUKYLMHMSA-N 400.523 4.999 30 40 HJEB C=CCOc1ccccc1C=C1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O 408873463 UJTUSRVQRSCZDN-UHFFFAOYSA-N 424.456 4.835 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC)cc3OCC)S2)cc1 408955644 XZQYRYFNZZRDMI-DEDYPNTBSA-N 412.511 4.774 30 40 HJEB CCOc1ccc(/C=N/n2c(COc3ccccc3C)nc3ccccc3c2=O)cc1 1818679 QGPATKOLRKELIV-WGOQTCKBSA-N 413.477 4.565 30 40 HJEB O=C(c1ccccc1OCc1ccccc1)[C@@H]1O[C@@H]1c1ccc2c(c1)OCCCO2 2099812 ZIEYLJSUFBTLJJ-RPBOFIJWSA-N 402.446 4.750 30 40 HJEB biogenic CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccccc1Cl)[C@H]1C(=O)CC(C)(C)C[C@]1(O)O2 5734449 UKZIJXQQAJBULQ-PWHSHALESA-N 402.918 4.791 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccnc1 19848612 DLUAXWKOWKVCSL-VGOFRKELSA-N 422.912 4.660 30 40 HJEB COc1cc(/C=C/C(=O)OCCOc2c(Cl)cccc2Cl)ccc1OCC#N 39608968 IURUZHPYOITVLP-SOFGYWHQSA-N 422.264 4.540 30 40 HJEB CCCCCCCOc1ccc(CN[C@H](C)c2nnc3n2CCC3)cc1OCC 97971404 PGHGHCKSDMELRI-GOSISDBHSA-N 400.567 4.823 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Oc1ncn(Cc3ccccc3)c(=N)c1[C@@H]2c1ccccc1 101149676 GWUJQXSTGQOGDA-OAQYLSRUSA-N 411.505 4.578 30 40 HJEB C=CCNC(=O)C1(Cc2ccccc2-c2ccccc2C)CCN(C(=O)C2CC2)CC1 257217583 CZOPFDUGAXJAMT-UHFFFAOYSA-N 416.565 4.526 30 40 HJEB C#CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC 409075252 QEMKZCFRNYOSHM-UHFFFAOYSA-N 418.489 4.564 30 40 HJEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccccn4)c3C)S2)c1C 409232391 OOURGWARKLKJRF-MOSHPQCFSA-N 402.523 4.998 30 40 HJEB C#CCOc1ccc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC 409346168 NLQILAHVIMNDBP-LDADJPATSA-N 415.923 4.766 30 40 HJEB N#Cc1ccc(Nc2cccc(C3CCN(Cc4cccc5[nH]ccc45)CC3)n2)cn1 585294713 UJDKHYYXOCJJPE-UHFFFAOYSA-N 408.509 4.953 30 40 HJEB CCOc1cc(/C=N/Nc2nc(C)cs2)ccc1OC(=O)c1cccc(OC)c1 6351018 CQEUAVXSRAJMBV-WSDLNYQXSA-N 411.483 4.524 30 40 HJEB COc1ccc([C@@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)cc1 9360346 BRPZOXWHPDZOPK-NRFANRHFSA-N 416.481 4.592 30 40 HJEB CCN1C=C(C(=O)/C=C/c2ccc(Br)cc2)[C@@H](c2ccccc2)NC1=O 12389159 WZEGEKWYKPNZTN-XEDBTPMOSA-N 411.299 4.702 30 40 HJEB N#CCCN(C(=O)COC(=O)c1cc2c(s1)CCCCCC2)c1ccc(F)cc1 15126295 HYGIAZLSOXZQKF-UHFFFAOYSA-N 414.502 4.650 30 40 HJEB N#CCSc1ccccc1NC(=O)COc1ccc(Cl)cc1Br 22155263 DBYAGKGZYPQHHB-UHFFFAOYSA-N 411.708 4.736 30 40 HJEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NC2CCCCC2)cc1 32828677 QGOJQFIUSJMKJW-OAQYLSRUSA-N 420.538 4.721 30 40 HJEB Cc1ccc(-c2nc(N/N=C3/C(=O)Nc4c(C)cc(C)cc43)nc3ccccc23)cc1 46085404 OVPRYJVKHZBZJG-UHFFFAOYSA-N 407.477 4.990 30 40 HJEB C[C@]1(c2ccc(Cl)s2)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O 58323083 ODUMWJASJIMQLD-JOCHJYFZSA-N 421.909 4.907 30 40 HJEB CC[C@H]1CCCCN1c1ccc2c(c1)CCCN2C(=O)Cc1cccc(OCC#N)c1 96011158 COQZQPHMWVEMGY-QFIPXVFZSA-N 417.553 4.880 30 40 HJEB CN1/C(=N/c2ccc([N+](=O)[O-])cc2)c2ccccc2/C1=N\c1ccc([N+](=O)[O-])cc1 100710784 WHKRGDWLZMDJHJ-DQPVQCHKSA-N 401.382 4.605 30 40 HJEB C=CCN(c1ccc(C(=O)Nc2ccc(CC)cc2)cc1)S(=O)(=O)c1ccccc1 224370782 GUJBRMZTJWVQKX-UHFFFAOYSA-N 420.534 4.883 30 40 HJEB O=C1/C(=C/c2ccccc2)CN(C(=O)C(Cl)(Cl)Cl)C/C1=C\c1ccccc1 5889677 WGLNDYWITCIUGN-JYFOCSDGSA-N 420.723 4.935 30 40 HJEB COc1ccc(-n2c(CNc3cccc(C(F)(F)F)c3)nnc2SCC#N)cc1 6157223 MJEOICZLUMNPCF-UHFFFAOYSA-N 419.432 4.522 30 40 HJEB COC(=O)C1=C(O)c2cc(-c3ccccc3)c(-c3ccccc3)c(C#N)c2NC(=O)C1 6379014 GMVSBGAEOYADLZ-UHFFFAOYSA-N 410.429 4.677 30 40 HJEB Cc1cc(C)nc(N2NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2cccc(Cl)c2)n1 8558946 UIMYQNGXAZOXSY-KSFYIVLOSA-N 420.900 4.807 30 40 HJEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3ccc4ncccc4c32)cc(OC)c1OC 13564291 OJQMPHKRFITBDG-QFIPXVFZSA-N 416.477 4.825 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(Cl)cc1 19972779 QSMKUCGHENPPSQ-VLIAUNLRSA-N 413.926 4.936 30 40 HJEB Cc1ccc(/N=C2\c3cc([N+](=O)[O-])ccc3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 22243293 ZKFKWLVDFKIUNP-QZQOTICOSA-N 404.338 4.869 30 40 HJEB Cc1ccc(/C=C/c2nc(SCC(=O)c3cn(CCC#N)c4ccccc34)n[nH]2)o1 25045458 GYDSKCYPTSVDAV-MDZDMXLPSA-N 417.494 4.720 30 40 HJEB CCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC 59105896 WVDDCFYIJKEHPF-MHWRWJLKSA-N 406.866 4.778 30 40 HJEB O=C(O)c1ccc(COc2ccccc2/C=N\Nc2ccc(C(F)(F)F)cn2)cc1 408959783 FVAMUPNLJIQLLM-RAWMCFOBSA-N 415.371 4.824 30 40 HJEB C=CCSC1=NC(C)(C)C[C@@]2(C[C@H](c3ccccc3)c3ccc(O)c(O)c3O2)N1 5823673 IFGKIGVDILAGBM-HXOBKFHXSA-N 410.539 4.756 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(CCCC)cc2)nnc1-c1ccncc1 6138497 DFCWVCCVDLPRHF-UHFFFAOYSA-N 407.543 4.600 30 40 HJEB Cc1c(C(=O)Nc2ccccc2C#N)nnn1-c1ccc2noc(-c3ccccc3)c2c1 11689950 PFEQCRITBJJGSR-UHFFFAOYSA-N 420.432 4.508 30 40 HJEB CCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC)nn32)cc1 4369572 JLRTZEMURYMOMX-LJQANCHMSA-N 412.559 4.837 30 40 HJEB C=CCC1(O)[C@@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]1C 4819859 LDHOBSYIOMEWGH-CWGXUGAXSA-N 407.602 4.784 30 40 HJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(CC)cc1 5869420 GWKKNACREPPJHM-UHFFFAOYSA-N 422.554 4.645 30 40 HJEB C=CCN1C(=O)[C@@]2(OCc3ccccc3N2C(=O)Nc2ccccc2)c2ccccc21 10157839 PMRFPSOFOOPIKY-VWLOTQADSA-N 411.461 4.641 30 40 HJEB N#Cc1c(NC(=S)Nc2ccccc2)sc2c1CCN(Cc1ccccc1)C2 19904562 BNCHOUXHIKSPDQ-UHFFFAOYSA-N 404.564 4.987 30 40 HJEB Cc1ccccc1N/C=C1/C(=O)c2sccc2N(Cc2ccccc2)S1(=O)=O 20575597 BCARYQVAHYUYCO-UYRXBGFRSA-N 410.520 4.543 30 40 HJEB O=C1/C(=C/c2cccnc2)Oc2c1ccc1c2CN(Cc2ccccc2Cl)CO1 20647485 PASPFAWIUNLYHM-FBHDLOMBSA-N 404.853 4.703 30 40 HJEB O=C1C(=O)N(c2ccccn2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Cl)cc1 102492003 WFCCPQAWPQCWMX-LFVOPCPISA-N 408.816 4.500 30 40 HJEB CC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1ccc(Br)cc1 408731932 QWTLBVAXNSCHNJ-GOSISDBHSA-N 401.329 4.748 30 40 HJEB CCOc1cc(/C=N/n2c(C)nnc2S)ccc1OCc1c(C)cc(C)cc1C 408871775 ZXTZQLYTZCZWFN-FSJBWODESA-N 410.543 4.660 30 40 HJEB COc1cccc(/C=N/c2ccc([N+](=O)[O-])cc2C)c1OCc1ccc(C(=O)O)cc1 409186766 HPRKEGUVOIPKGJ-ZMOGYAJESA-N 420.421 4.940 30 40 HJEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)S2)c1 409248640 HNSMSBGWAGTZST-MOSHPQCFSA-N 417.490 4.684 30 40 HJEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccco1 409318177 UCXCEPDQJYRJDM-UHFFFAOYSA-N 400.276 4.682 30 40 HJEB COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccccc2)c1 969987 HDHKHXPFXONLTH-OAQYLSRUSA-N 419.502 4.578 30 40 HJEB Cc1cc(N(CCC#N)CCC#N)ccc1/C=C1\N=C(/C=C/c2ccccc2)OC1=O 1630732 XQHPEBMPKYNMKS-MUXFZUAMSA-N 410.477 4.638 30 40 HJEB Cc1cccc(/N=C/c2ccc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)c1 3117338 PAWHDTPMLBWRDP-LPYMAVHISA-N 405.366 4.781 30 40 HJEB CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)C1=O 3449260 UKVBRFDUFOTCHF-LJQANCHMSA-N 414.333 4.603 30 40 HJEB Fc1ccc(/C=N/Nc2nnc(N/N=C/c3ccc(F)cc3)c3ccccc23)cc1 4473117 QCKUQYGGOLXXPQ-BKHCZYBLSA-N 402.408 4.800 30 40 HJEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccccc1[N+](=O)[O-] 5110321 NIUJQSDNFZJSMF-LJQANCHMSA-N 400.434 4.532 30 40 HJEB N#Cc1ccc(CN(c2nc3ccccc3s2)S(=O)(=O)c2ccccc2)cc1 6550893 FCIYKEWVBYKRQS-UHFFFAOYSA-N 405.504 4.563 30 40 HJEB C/C(=N\Nc1ccccc1C(F)(F)F)c1ccc(OCC(=O)N2CCCC2)cc1 6673917 PWTFWACLYZWQNJ-MFKUBSTISA-N 405.420 4.543 30 40 HJEB Cc1cccc(-c2nc3n(n2)[C@@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N3)c1 6732548 APDXVMSYNGXISO-NRFANRHFSA-N 400.482 4.617 30 40 HJEB O=c1c2[nH]c3ccccc3c2nc(O)n1/N=C/c1c2ccccc2cc2ccccc12 8738396 JXQNYXSFPQBNFB-VULFUBBASA-N 404.429 4.772 30 40 HJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(Cl)s1 13482369 SKAPESQAESKZGL-AJPKGMEUSA-N 402.903 4.632 30 40 HJEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3Cl)N(C)C1=O)S2 18037405 KSFALLYKLXUHET-HSHHTGOPSA-N 417.943 4.953 30 40 HJEB CCOc1ccc(Nc2nc(C#N)c(C#N)nc2Nc2ccc(OCC)cc2)cc1 24754467 NEULOQCUEVUHGZ-UHFFFAOYSA-N 400.442 4.505 30 40 HJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc2ccccc12 102858420 LPUWJQAVKMLFLM-MRJHHRETSA-N 421.880 4.561 30 40 HJEB O=C(Cn1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c2ccccc21)Nc1ccccc1 408913460 UVKVWCTVVVYVCO-OYKKKHCWSA-N 413.437 4.634 30 40 HJEB Cc1cc(/C=N/Cc2ccc(C(=O)O)cc2)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 408949899 SPLZNORIBJZWRW-WYMPLXKRSA-N 410.857 4.763 30 40 HJEB C=CCc1ccccc1OCCCn1c([C@H]2CCCN2C(C)=O)nc2ccccc21 21787551 WPLUFMZVWMOJKB-HSZRJFAPSA-N 403.526 4.917 30 40 HJEB Cc1c(OCC(=O)OC(C)(C)C)ccc2c1O/C(=C\c1cn(C)c3ccccc13)C2=O 28182599 OAEGAMQEVBUYDT-MTJSOVHGSA-N 419.477 4.823 30 40 HJEB FC1(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)C1(F)F 97972142 NLQOEOVORMKOIY-XIXRPRMCSA-N 412.067 4.877 30 40 HJEB Fc1ccccc1COc1ccccc1/C=N/n1c(S)nnc1-c1ccccc1 409054280 IUGSOMOBRPBVBH-ZVHZXABRSA-N 404.470 4.834 30 40 HJEB N#CCOc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 409400585 ABSLTJVWNZCNNS-UHFFFAOYSA-N 414.852 4.501 30 40 HJEB C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4)o3)c2C#N)C1 925457 OHVAWMZECDBXHZ-LBPRGKRZSA-N 410.524 4.525 30 40 HJEB aggregator CCCC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2C)C1=O 2276412 VUEYFAFZKFQHEA-IIGRLWHBSA-N 424.526 4.928 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccccc1 2442903 TYSSCJHVLGKXLC-UHFFFAOYSA-N 414.918 4.524 30 40 HJEB CSc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1 5997463 PEOJFVWQTHMENC-LJQANCHMSA-N 403.507 4.864 30 40 HJEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9186551 XIPUPLDGKFTCPZ-IBGZPJMESA-N 420.490 4.551 30 40 HJEB CN(C)[C@H](CNC(=O)c1ccccc1Sc1ccccc1C#N)c1ccccc1 32037028 DEVYSZDOPHPYMU-OAQYLSRUSA-N 401.535 4.742 30 40 HJEB N#CCc1ccc(OCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)cc1 32738771 UTBBDLGDIURADE-SFHVURJKSA-N 407.520 4.632 30 40 HJEB CCOc1ccc(/C=N/c2ccc3ncccc3c2)cc1I 408904662 MTTZLVWZPRWGSE-CIAFOILYSA-N 402.235 4.989 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(F)cc2)cc1 1465793 ATYWPZMPEQTTTP-HSZRJFAPSA-N 421.468 4.546 30 40 HJEB COc1cc(/C=C/C(=O)c2ccc(Br)cc2)cc(Br)c1O 5788798 WBXWVYJCVRCZHQ-FARCUNLSSA-N 412.077 4.822 30 40 HJEB Cc1ccc(/N=C(\S)N(CCN(C)C)Cc2cc3cc(C)cc(C)c3nc2O)cc1 8686706 VQDRYCHKANBASD-UHFFFAOYSA-N 422.598 4.847 30 40 HJEB COc1ccc(Oc2cc(NC(=O)[C@@H](C)Oc3ccc(C#N)cc3)ccc2OC)cc1 11295086 CABSXCJRJPEECS-MRXNPFEDSA-N 418.449 4.774 30 40 HJEB Cc1ccc(CN2c3ccccc3C(=O)/C(=C\Nc3cccc(C)c3)S2(=O)=O)cc1 20558768 ZXRRIQMXICVPOB-HZHRSRAPSA-N 418.518 4.790 30 40 HJEB CCOc1cc(/C=N/NCc2ccccc2OC)ccc1OCc1cccc(C#N)c1 20763208 SAFBFLNOCFSIGN-JVWAILMASA-N 415.493 4.668 30 40 HJEB C=CCOc1cccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c1 225584126 UQFIVIAKIUVWRO-UHFFFAOYSA-N 402.897 4.895 30 40 HJEB COC(=O)[C@@H]1C(=O)C=C(Nc2cccc(C(F)(F)F)c2)C[C@@H]1c1ccc(OC)cc1 1080016 HWJJOBKUNHIIFR-QUCCMNQESA-N 419.399 4.556 30 40 HJEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1cccc(C)c1Cl 4656913 NQNNFNHPFYKAOD-MOHJPFBDSA-N 409.902 4.963 30 40 HJEB N#Cc1ccccc1OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 4847020 FCHAEQDXPZZNJW-LJQANCHMSA-N 405.841 4.561 30 40 HJEB N#Cc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)sc2c1CCCC2 6257426 CKFZVAUHQZBDDE-UHFFFAOYSA-N 410.499 4.649 30 40 HJEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC 19972693 BLDRABRNEUQOOP-UHFFFAOYSA-N 415.917 4.838 30 40 HJEB COc1cc(/C=N\Nc2ncnc3scc(-c4ccccc4)c23)cc(OC)c1OC 33898113 HKNJWUVXLDMTHJ-GATIEOLUSA-N 420.494 4.830 30 40 HJEB CCOc1cc(/C=C2/CCOc3ccc(F)cc3C2=O)cc(Br)c1O 98004195 GVBCGLAXMXDUFY-GHXNOFRVSA-N 407.235 4.741 30 40 HJEB C=CCOc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2cccc(C)c2)c1 223496594 KNJLDEUSOWUURX-JWGURIENSA-N 402.450 4.562 30 40 HJEB CC(C)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(Cl)cc3)c(=O)c2C#N)cc1 409198537 HNILJQMADQFOHQ-XGICHPGQSA-N 419.868 4.750 30 40 HJEB CSc1cccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)c1 2296113 OXISYDKDOQUHOH-LBPRGKRZSA-N 413.261 4.542 30 40 HJEB COCCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)S/C1=N\c1ccccc1 4106745 DGGBNESHZJHTAC-VAIDFFMQSA-N 421.566 4.927 30 40 HJEB CCOC(=O)c1cc2c(nc1C)-c1ccc([N+](=O)[O-])cc1/C2=N\c1ccc(OC)cc1 4762771 KMRQQMJWOOFCRG-YYDJUVGSSA-N 417.421 4.633 30 40 HJEB COc1ccc(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nc3ccccc32)cc1 5694290 LVINCDPTETYYNN-UHFFFAOYSA-N 414.490 4.637 30 40 HJEB CC(C)c1ccccc1-n1c(SC[C@H](C#N)CCC#N)nnc1-c1cccnc1 7033378 OZZXEFMPAKEZET-KRWDZBQOSA-N 402.527 4.988 30 40 HJEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)C(C)(C)C)C1 19081018 DTHFGKMHCDKWTL-AREMUKBSSA-N 422.544 4.602 30 40 HJEB COc1ccc(CN/N=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)cc1OC 20196422 GQCNISVOVJVKFG-JVWAILMASA-N 420.509 4.724 30 40 HJEB Cc1ccc(C)c(-c2nn(CN(C)Cc3cccc(C#N)c3)c(=O)c3ccccc23)c1 40083021 ZVYVXJMFWXMYOY-UHFFFAOYSA-N 408.505 4.642 30 40 HJEB COc1ccc(CN2C(=O)/C(=N\Nc3ccc(Cl)cc3)c3ccccc32)cc1OC 46085107 LOBSKWDUZSVVJU-ROMGYVFFSA-N 421.884 4.720 30 40 HJEB C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1 97464873 LZSMPFPWRKXGRG-RDHMHZQQSA-N 406.507 4.721 30 40 HJEB C=CCc1cc(CN2[C@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)cc(OC)c1OC 100765835 UXUCGNUHFAVIIJ-VXKWHMMOSA-N 411.517 4.586 30 40 HJEB Cc1cc(Cl)ccc1/N=C1/S[C@H](CC(=O)Nc2ccccc2C)C(=O)N1C 101651127 CBJKZTDBYJKUGV-LRWZUSMTSA-N 401.919 4.547 30 40 HJEB O=C1/C(=C\Nn2cnc3sc4c(c3c2=O)CCCC4)CCC/C1=C/c1ccccc1 104144010 JYFNJLVRDDYXOZ-JTFWXBGUSA-N 417.534 4.601 30 40 HJEB O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(-c3nc4ccccc4o3)c(O)c1)OCO2 1434923 FYWUWVLVIYEMTO-LSHDLFTRSA-N 403.350 4.588 30 40 HJEB Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)/C=C/c3ccccc3)c3ccccc32)c1 4556274 PVOSXLYXNFVXSP-BTUVCSFDSA-N 411.501 4.710 30 40 HJEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](C)CC2=O)N1 4944135 YGERFESBVITEGC-XMHCIUCPSA-N 421.928 4.896 30 40 HJEB O=C(O/N=C/c1ccccc1Cl)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 8986240 NAYHDVQAXGTJNA-UAHQCSBISA-N 420.896 4.923 30 40 HJEB CN(c1ccccc1)S(=O)(=O)c1cccc(/N=C/C=C/c2ccccc2[N+](=O)[O-])c1 9141121 XKIXTMYSEJDFKI-HYNLSVBPSA-N 421.478 4.836 30 40 HJEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccco1)c1ccccc1 9185760 VJKTXRHERJUZDK-QFIPXVFZSA-N 412.445 4.582 30 40 HJEB COc1ccc(/C=C2\Oc3c(ccc4c3CN(c3ccc(OC)cc3)CO4)C2=O)cc1 11865269 PUXFHSPVYYKELG-QRVIBDJDSA-N 415.445 4.677 30 40 HJEB CC(C)CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 14606302 HVSWZGGFPDZSQG-DEOSSOPVSA-N 421.541 4.668 30 40 HJEB C[C@]1(c2cc3ccccc3o2)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O 23492175 BURAGZCXRXMHGM-AREMUKBSSA-N 421.456 4.939 30 40 HJEB Cc1cccc(/N=C2\S/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)N2C[C@@H]2CCCO2)c1 105813159 VHKZJNCTMWJRGE-CAZFSMMQSA-N 423.494 4.686 30 40 HJEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 408818886 PHLJRDZFDNTNDD-UNOMPAQXSA-N 410.451 4.568 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC)c(Cl)c1 408841030 FDMWGVDXHDLETF-HXUWFJFHSA-N 423.896 4.870 30 40 HJEB Cc1cc(/N=C/c2cc(Br)c(I)o2)ccc1F 408949346 BGRQJFQSHPADON-OMCISZLKSA-N 408.008 4.845 30 40 HJEB COc1cc(OC)c(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc1Br 408981279 VOOPHYYWPQLWTM-UHFFFAOYSA-N 424.298 4.958 30 40 HJEB COc1c(Cl)cc(Br)cc1/C=N/n1c(S)nnc1-c1ccccc1 409056074 DVHDKBHLSFJMNQ-DJKKODMXSA-N 423.723 4.541 30 40 HJEB CCOc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1Br 409199499 DUPWQXOECXSJNG-FBPBHIITSA-N 411.365 4.937 30 40 HJEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(Br)cc1 4739367 ZUCGIHBALLKEJC-UFFVCSGVSA-N 414.263 4.606 30 40 HJEB CCC[C@@H]1S/C(=N/N=C/c2ccc(C)cc2C)N(Cc2ccc(OC)cc2)C1=O 5120447 OGAWVTFXORJNEL-HVAUEGPVSA-N 409.555 4.946 30 40 HJEB COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C\c2ccccc2OC)C3=O)cc1 5959322 DVRFRMYUNPTUQG-CFRMEGHHSA-N 416.429 4.582 30 40 HJEB biogenic C=CCNC(=S)NCc1c(Cl)cccc1O[C@H]1C[C@]2(C(C)C)CC[C@@]1(C)O2 12856167 XLRVJAYDQBPAOZ-TYPHKJRUSA-N 408.995 4.605 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cc2ccccc2o1 15018918 RZSIKBPKOJNLMX-UHFFFAOYSA-N 408.458 4.747 30 40 HJEB C/C(=N\OC(=O)Nc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 16310586 RGRVUKKUENLKTI-JJIBRWJFSA-N 423.494 4.769 30 40 HJEB COc1cccc(OC)c1/C(O)=N/c1c(NC2CCCC2)c2ccccc2oc1=O 20274538 HLOHZNMFGBGVMS-UHFFFAOYSA-N 408.454 4.801 30 40 HJEB CN(C)c1ccc(-n2cccc2/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc1 33291560 HYFLVSPHVAORHO-ZHZULCJRSA-N 406.486 4.574 30 40 HJEB O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(Cl)cc1 60510411 WEHDAHYWBISXAQ-UHFFFAOYSA-N 417.848 4.820 30 40 HJEB CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccc([N+](=O)[O-])s2)C(=O)C1 100004703 ISPZZBBUWYDOMS-LJQANCHMSA-N 419.499 4.516 30 40 HJEB O=[N+]([O-])c1ccc(/C=N/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 100478812 RKBMLDCHBLAONA-FYJGNVAPSA-N 416.842 4.767 30 40 HJEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](C(C)=O)[C@H](C(C#N)C#N)C[C@H]32)C1 253596360 QKUGQBYOVUWJNH-CKFVHAJFSA-N 422.569 4.976 30 40 HJEB COC(=O)c1cccc(/N=C\c2cn(Cc3ccc(C(=O)O)o3)c3ccccc23)c1 408540773 BORWQQYLPBIVAS-MSXFZWOLSA-N 402.406 4.518 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C(C)C)c(OC)cc1C 408799235 YLXPURGGCMIMNB-JOCHJYFZSA-N 417.505 4.868 30 40 HJEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N/c3ccc(NC(C)=O)cc3)c2C)c1 408968144 UKODLZPFRYZQHQ-MFKUBSTISA-N 403.482 4.980 30 40 HJEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)o1 409069074 UTMRUFDDPXBGLP-AUEPDCJTSA-N 406.320 4.723 30 40 HJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1c[nH]c2ccccc12 1531155980 RSQFLKBJNAJZSS-MSXFZWOLSA-N 423.314 4.820 30 40 HJEB CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 937260 VHZHUMRQUOZCHB-MEDUHNTESA-N 415.946 4.878 30 40 HJEB COc1ccccc1C(=O)Oc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1 5333919 PZZCTGNRXDZCOX-LICLKQGHSA-N 401.462 4.877 30 40 HJEB Cc1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@@H](Cc4cccc(C)c4)S3)o2)cc1 6438696 DHMYLNRZDXBYNT-JHXRPTDYSA-N 403.507 4.728 30 40 HJEB Cc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(N4CCCCC4)nc(N)c32)c1 20635535 GANYPYKIJJDRJT-IBGZPJMESA-N 417.557 4.558 30 40 HJEB N#Cc1ccccc1S(=O)(=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 24989880 HEQTVBHKBJGHJJ-UHFFFAOYSA-N 420.368 4.532 30 40 HJEB C=CCN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 224776058 BPTONGIABCWUEA-UHFFFAOYSA-N 401.271 4.591 30 40 HJEB CCN(CC)c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br 408931587 NPAZCRXJOXYQGD-XQNSMLJCSA-N 416.363 4.883 30 40 HJEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1ccc(Cl)s1 3412643 ORAYZEFSIMLQJB-UHFFFAOYSA-N 423.922 4.872 30 40 HJEB C=C(C)Cn1c([C@@H]2CC(=O)N(c3ccccc3Br)C2)nc2ccccc21 4033471 KUUYKOPSBDMDDU-OAHLLOKOSA-N 410.315 4.895 30 40 HJEB O=C1N/C(=N\c2ccccc2F)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 35646554 TZDVSSPJQBZART-WQRHYEAKSA-N 409.398 4.886 30 40 HJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(C(C)C)cc2)no1 102806411 ODZZNUSRHZDEKB-LFVOPCPISA-N 408.479 4.794 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C)c5)[C@H](C)C4)[C@H]3C[C@@H]12 105375275 BVOXDGZFFZFRNN-ZIGKEASCSA-N 422.613 4.820 30 40 HJEB biogenic CCC(=O)O[C@@H]1[C@H](OC(=O)CC)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 118928886 CEJCQFWDKRWGSH-FCMFHGFQSA-N 416.558 4.772 30 40 HJEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OCC)c2)C1=O 409071718 HZQYTOWTQIHVDI-FYJGNVAPSA-N 420.490 4.758 30 40 HJEB CCOC(=O)/C(=C/C(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1 409191062 ZFKJQRMJNDFTIZ-WJDWOHSUSA-N 408.679 4.844 30 40 HJEB N#CCCN(C(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccccc1 3310582 SOOQGZMHJAEUNQ-UHFFFAOYSA-N 424.456 4.786 30 40 HJEB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCc3ccc(C#N)cc3F)c2C)cc1 10875707 RQMJGMGEUQTKSY-ZHACJKMWSA-N 403.457 4.624 30 40 HJEB Cc1nn(CCC#N)c(C)c1CCC(=O)NCc1ccc(-c2ccc(Cl)cc2)o1 13007383 UCDFLRBVTGOQJO-UHFFFAOYSA-N 410.905 4.576 30 40 HJEB N#CCc1ccc(NC(=O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 20079931 HHFONLQFHLCPSN-UHFFFAOYSA-N 402.294 4.808 30 40 HJEB O=C1/C(=N\Nc2ccccc2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1 36289557 TZCHDSQHDWZWHL-WCTVFOPTSA-N 424.548 4.762 30 40 HJEB COc1cc(C(=O)/C=C/c2ccc(OCc3nccn3C)cc2)ccc1OC(F)F 40139742 ASZFJDGACIKHEX-WEVVVXLNSA-N 414.408 4.505 30 40 HJEB COC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccc(F)cc4)NC3=O)o2)cc1 59106019 AMNMNHBKXDLWDF-XDHOZWIPSA-N 422.437 4.764 30 40 HJEB CCc1ccc(/N=C2/S[C@@H](CC(=O)Nc3c(C)cc(C)cc3C)C(=O)N2C)cc1 101650736 RIRPKMLONJHMGS-SMIQVMJNSA-N 409.555 4.764 30 40 HJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccco3)sc2c1 796061 JZTLDRUFUWDHHU-QGZVFWFLSA-N 406.419 4.574 30 40 HJEB C=CCn1c(SCc2nnc(-c3ccccc3)o2)nc2sc(CC)cc2c1=O 2618986 SVKUUECMOPNEHJ-UHFFFAOYSA-N 410.524 4.549 30 40 HJEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nccc(C)n3)c2C#N)C1 13881210 QHYQUHJDEHRMPK-AWEZNQCLSA-N 414.600 4.990 30 40 HJEB CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 16807404 NMTAUSHAMAUDCS-CXAGYDPISA-N 409.555 4.861 30 40 HJEB CSc1ccc(NC(=O)COC(=O)c2ccccc2-c2ccccc2C#N)cc1 29497252 VFBWNFHPGGBSRD-UHFFFAOYSA-N 402.475 4.743 30 40 HJEB Cc1nc(COc2ccc(/C=C/C(=O)c3ccc(O[C@@H](C)C(=O)O)cc3)cc2)cs1 39982751 BAVLGYPDHNNOPQ-LYOQKUPSSA-N 423.490 4.779 30 40 HJEB CC(C)CCN1C(=O)/C(=N/c2ccc(I)cc2)c2ccccc21 102925138 CPMLEYQFNYVJRV-DYTRJAOYSA-N 418.278 4.805 30 40 HJEB CC1=C(C(=O)CC(=O)C(=O)Nc2cccc(Cl)c2C)Sc2ccccc2N1 102945443 PYZKPBQCESRDRH-UHFFFAOYSA-N 400.887 4.565 30 40 HJEB C=CCOc1ccc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1 409032804 DMDQJLWPXLRATG-UKTHLTGXSA-N 408.326 4.753 30 40 HJEB C#CCOc1ccc(/C=C2\SC(=O)N(CCCCC)C2=O)cc1Br 409200348 ICBDDAOEZSHQQH-VBKFSLOCSA-N 408.317 4.688 30 40 HJEB O=C(C1=C(C(F)(F)F)Nc2ncnn2[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 2731211 ARLWLIASBVKNIN-OAHLLOKOSA-N 422.769 4.785 30 40 HJEB CCc1ccc(N2C(=O)C[C@@H](c3cccc(OC)c3OC)C3=C2CCCC3=O)cc1 4944956 NRLDXBXYCQDNEW-IBGZPJMESA-N 405.494 4.794 30 40 HJEB CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2 6149626 QRRZVCIKMWROCI-OAQYLSRUSA-N 407.466 4.574 30 40 HJEB N#CCn1c(CN2CCC[C@H]3CCCC[C@@H]32)nc2scc(-c3ccccc3)c2c1=O 9516737 WDCIHNQTDOIYNM-QUCCMNQESA-N 418.566 4.803 30 40 HJEB C=CCn1c(-c2ccc(C)cc2)csc1=Nc1c(C)n(C)n(-c2ccccc2)c1=O 254371958 KJEQCCJGZCTZQM-UHFFFAOYSA-N 416.550 4.741 30 40 HJEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Cl)c1OC 408531401 LWFXHQLSFICMIQ-BOPFTXTBSA-N 402.903 4.947 30 40 HJEB Cc1cc(C(=O)O)ccc1/N=C/c1cn(Cc2ccc(C(=O)O)o2)c2ccccc12 408542431 JLRFIGOXBCZGDM-BHGWPJFGSA-N 402.406 4.738 30 40 HJEB COC(=O)c1cccc(Cn2cc(C=C3C(=O)c4ccccc4C3=O)c3ccccc32)c1 408543141 PKRNCUTVGDOJDC-UHFFFAOYSA-N 421.452 4.939 30 40 HJEB O=C(O)c1ccc(Cl)c(/N=C/c2cc(Br)c(Br)o2)c1 408950467 FFZLEKUVLYTMGR-FZSIALSZSA-N 407.445 4.907 30 40 HJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(SC)cc1 409314599 LUAOATKWHPUCED-UHFFFAOYSA-N 416.344 4.716 30 40 HJEB Cc1c(CN2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)[nH]c2ccccc12 585293703 KMXAYHDKGWGXMV-OAQYLSRUSA-N 414.538 5.280 30 40 HJEB Cn1cc(CN2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c2ccccc21 585295130 MSGABKOURLUWOI-DEOSSOPVSA-N 408.509 4.921 30 40 HJEB C=CCOc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382558 GAIHLWSZKUNZOA-YZSQISJMSA-N 411.461 4.519 30 40 HJEB CC(=O)c1ccc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)cc1 4270076 PTWQXHVNBMVYOI-UHFFFAOYSA-N 414.490 4.601 30 40 HJEB COc1ccc([C@H]2CC(=O)N(c3ccccc3Cl)C3=C2C(=O)CCC3)c(OC)c1 4944925 FDYHFIUIYJBQSD-MRXNPFEDSA-N 411.885 4.885 30 40 HJEB CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@@H](C)C1 5732868 QTQZDKBWESGGBV-CEXWTWQISA-N 408.546 4.843 30 40 HJEB O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)C1=C(N2)c2ccccc2C1=O 6720139 QNBBPZPUEBFGRC-SFHVURJKSA-N 406.279 4.751 30 40 HJEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(C)cc1 6845398 VNKNPNIFHGFYFK-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccccc1F 8554899 HWBCINFHLIUVBY-UHFFFAOYSA-N 402.882 4.654 30 40 HJEB CCOC(=O)Cc1ccc(-n2c(C)cc(/C=N/NCc3ccccc3Cl)c2C)cc1 8811722 AUYSDOAYCMTOOP-JVWAILMASA-N 423.944 4.977 30 40 HJEB COc1c2c(cc3c1[C@H](CC(=O)/C=C/[C@H]1CC=C(C)C[C@@H]1C)[N+](C)(C)CC3)OCO2 12659610 FNJKRRDEBYRSCF-ACARUREPSA-N 412.550 4.605 30 40 HJEB biogenic CCOc1c(Br)cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1OC 12791009 MBTBQNLTYBMFFP-SOFGYWHQSA-N 421.287 4.770 30 40 HJEB C/C(=N\OCC(=O)N1c2ccccc2CC[C@@H]1C)c1nc2ccccc2n1C(F)F 22188271 CMECFIMVFWPEEV-DNLAOKNZSA-N 412.440 4.540 30 40 HJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nc2sccc2c1=O 32946285 BBBGPXQUWZTBQT-UHFFFAOYSA-N 419.959 4.645 30 40 HJEB N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1NCc1ccc2c(c1)OCO2 32999854 OQANVNIBTWLBJX-UHFFFAOYSA-N 415.405 4.726 30 40 HJEB COc1ccc2ccccc2c1/C=C1/S/C(=N\c2cccc(C(=O)O)c2)N(C)C1=O 35656659 NJPDYPOOLBVLBJ-PGBYLALNSA-N 418.474 4.780 30 40 HJEB C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1nc2ccccc2s1 57286321 FMSRAWDVUOJUCV-AWEZNQCLSA-N 424.595 4.957 30 40 HJEB O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1 59105706 HBAHVSJBHAQEOF-WQRHYEAKSA-N 408.410 4.676 30 40 HJEB CCOc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc1OC 408864126 TUXVEVBCTKZYMR-WQRHYEAKSA-N 402.903 4.947 30 40 HJEB Cc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c(C#N)c2c1CCCC2 714276 UNGUQPXWIZYGSW-UHFFFAOYSA-N 405.445 4.890 30 40 HJEB C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(C(C)(C)C)cc1 1287744 VPPRCNJUIFKUHS-UHFFFAOYSA-N 423.538 4.815 30 40 HJEB Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(C(=O)c1ccc(Cl)cc1)[C@H]1CCCN21 6585694 BZFLYVSUGVXFCG-ZJSXRUAMSA-N 416.912 4.752 30 40 HJEB CCOC(=O)CC(=O)CSc1nc(-c2ccccc2)cc(-c2cccs2)c1C#N 8781275 VZSNSQPAFSYVJS-UHFFFAOYSA-N 422.531 4.963 30 40 HJEB C#CCOC(=O)/C=C/c1ccc(OCc2ccccc2Cl)c(Br)c1 226333623 KVJFCKOFQMJDTN-CSKARUKUSA-N 405.675 4.871 30 40 HJEB COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OCC(=O)OC(C)C 408605188 XJPTYHGAGGAGSZ-WYMPLXKRSA-N 412.511 4.588 30 40 HJEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N\NC(=S)Nc3ccccc3)c2C)c1 408965752 IHNFMRLEAGMORY-IWIPYMOSSA-N 420.538 4.591 30 40 HJEB C=CCOc1ccc(Br)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409035705 QBSUBAUXSGXIFC-QPJQQBGISA-N 423.126 4.728 30 40 HJEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c1 409329154 DDFRRYYXEKWNCW-DEDYPNTBSA-N 422.506 4.543 30 40 HJEB C=CCn1c(S[C@@H](C)C(=O)c2ccc(OC)cc2OC)nnc1-c1cccc(C)c1 3522570 TULJOJGDJUPVMG-INIZCTEOSA-N 423.538 4.820 30 40 HJEB C[C@H]1CCc2c(sc3ncn4nc(CO/N=C/c5ccccc5Cl)nc4c23)C1 5350544 XGZGTVFQKYPQOS-HBCQQBENSA-N 411.918 4.668 30 40 HJEB Cc1c(C)n(CC(C)C)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 6670236 NCDPERMGQXIOKX-PGGKNCGUSA-N 410.909 4.556 30 40 HJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCC)[C@H]2c2ccc(OC)cc2)cc1 16741469 CZASUDNBEAZCFH-QFIPXVFZSA-N 421.493 4.638 30 40 HJEB C/C(=N\N1CCN(Cc2ccc(C)cc2C)CC1)c1ccc(Br)cc1 20171081 BLBFIJHPWBAXCM-PTGBLXJZSA-N 400.364 4.608 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(C)c(C)c5)CC4)[C@H]3C[C@@H]12 61999459 HHTQSKQASDMSRX-ZANOAUCBSA-N 422.613 4.740 30 40 HJEB biogenic N#Cc1ccc(N2CCC([C@@H]3CCCCCN3C(=O)Nc3ccccc3)CC2)nc1 69877443 UTZJWPYAMBZABS-QFIPXVFZSA-N 403.530 4.646 30 40 HJEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccccc1Br 408751202 XRMNTRWOCQQCKM-FBHDLOMBSA-N 414.263 4.606 30 40 HJEB COc1ccc(C)cc1/N=C\c1ccc(OCC(=O)Nc2ccccc2OC)cc1 408806609 FUXMKNKPOBYHGP-MYYYXRDXSA-N 404.466 4.780 30 40 HJEB CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)C=CC(=O)[C@@H]13 4028746 JEPJECUEGPLKEW-PHRXHVBNSA-N 410.554 4.836 30 40 HJEB Cc1ccc([C@@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC(C)(C)C3)cc1 5797357 ZBDAZSKBMCUKKR-NRFANRHFSA-N 400.482 4.892 30 40 HJEB COc1cc(/C=C/C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1OCC#N 6288798 URZIRRKSWJNJCA-XVNBXDOJSA-N 410.779 4.922 30 40 HJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 8022656 OEHFRINJUKAOFG-HXUWFJFHSA-N 413.901 4.733 30 40 HJEB CCCCCCCCCCCCCCCCn1c(NC)nc2c1c(=O)[nH]c(=O)n2C 8398368 DRPOYKJLUXJDSZ-UHFFFAOYSA-N 419.614 4.946 30 40 HJEB CCOC(=O)C(/C=N/c1nc(-c2ccccc2)c(-c2ccccc2)s1)C(=O)OCC 11852396 PBRPICNBJZMOJF-BUVRLJJBSA-N 422.506 4.922 30 40 HJEB COc1cc(/C=C2\CSC/C(=C/c3cc(OC)cc(OC)c3)C2=O)cc(OC)c1 48331875 YJELGOQBXQUBMU-BBAUMNPJSA-N 412.507 4.504 30 40 HJEB COC(=O)c1ccc(/N=C/c2ccccc2OCc2ccc(C(=O)O)cc2)c(C)c1 59105067 CZSJPUXPITVZEQ-AFUMVMLFSA-N 403.434 4.809 30 40 HJEB C/C(=N\Cc1ccco1)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O 95483839 DKRJZKNQIJHILQ-LSHDLFTRSA-N 406.389 4.809 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 104107684 JWEDJTGGNGBWRQ-JBCNATCCSA-N 414.417 4.530 30 40 HJEB CCOc1cccc(/N=C\c2cc(Br)c(I)o2)c1 408845479 FSIGPUBHRCPGGA-PXNMLYILSA-N 420.044 4.796 30 40 HJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)C1=O 409147578 MWQOTTAIJLVPRT-WOJGMQOQSA-N 417.292 4.960 30 40 HJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=C/C(C)=C/c1ccco1 409303083 LHZNOEZEGYDHOP-PDXQUQBUSA-N 400.276 4.642 30 40 HJEB C=CCc1ccc(OCc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)o2)c(OC)c1 800741 WQNLAVGRLIBIDT-UHFFFAOYSA-N 421.449 4.619 30 40 HJEB N#Cc1ccc(CSc2nnc(NC(=O)c3ccccc3C(F)(F)F)s2)cc1 3360520 MBSQZYRDQBJFLJ-UHFFFAOYSA-N 420.441 4.973 30 40 HJEB N#Cc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c1 4463659 KWGMCSXURGFYHF-UHFFFAOYSA-N 401.466 4.748 30 40 HJEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1cccc(Br)c1 4712076 HXOHUSOHOQYKRI-FBHDLOMBSA-N 414.263 4.606 30 40 HJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccccc1F 8319957 XPGBBXGQBOJZCG-UHFFFAOYSA-N 416.909 4.963 30 40 HJEB N#CCN(C(=O)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 21325802 UFYXEVMGLXTQJW-UHFFFAOYSA-N 402.294 4.660 30 40 HJEB N#Cc1ccc(CN2CCC3(CC2)C[C@@H]3c2nnc(-c3cccc(F)c3)o2)c(F)c1 71890573 OFKCENOEZKNHOJ-LJQANCHMSA-N 406.436 4.656 30 40 HJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1C(F)(F)F 409284985 WCDGWYOAFDCRFX-UHFFFAOYSA-N 424.220 4.622 30 40 HJEB C#CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409286903 XHRKFKHRZAAJAA-UHFFFAOYSA-N 419.912 4.992 30 40 HJEB C=CCN(C(=O)Cc1ccsc1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 1364909 POBAWOAORDAGKV-QFIPXVFZSA-N 414.546 4.635 30 40 HJEB O=C(NOC(=O)c1c(F)cccc1Cl)c1sc2cc(F)ccc2c1Cl 4948786 WZMVRLLACKDZOL-UHFFFAOYSA-N 402.205 4.988 30 40 HJEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccs2)C3=O)cc1OC 5191707 DZLXJQAYABPFGS-NDENLUEZSA-N 408.431 4.601 30 40 HJEB C=C(Br)Cn1c([C@@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 13068620 NDUABMDIOSMPCA-MRXNPFEDSA-N 410.315 4.774 30 40 HJEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O)c1ccc([N+](=O)[O-])cc1 13807096 BRGWCFJEVXBYMK-JAIQZWGSSA-N 405.337 4.569 30 40 HJEB CC/N=C1/S[C@@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)N1C1CCCCCC1 16577106 MZKJDFVUVBAGST-XGIGFIBQSA-N 407.967 4.711 30 40 HJEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCCC)cc2)[C@@H]1c1ccc(OCC)cc1 16737269 HDLMLDDWDVVZRT-QFIPXVFZSA-N 421.493 4.638 30 40 HJEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(C)cc2)cc1 44859217 ASNKSCTWNXXVFJ-HSZRJFAPSA-N 412.493 4.774 30 40 HJEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1ccc(Cl)c(F)c1 97104989 KBEUVHCLKVLHMO-DYESRHJHSA-N 402.849 4.807 30 40 HJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccco3)sc2c1 796068 RIXYKGZLKVGKHO-SFHVURJKSA-N 420.446 4.882 30 40 HJEB Cc1nn(Cc2ccccc2)c(C)c1/C=N/Nc1ncnc2sc3c(c12)CCCC3 5528795 IQQSBODNLCKBNL-RPPGKUMJSA-N 416.554 4.878 30 40 HJEB CCOc1ccccc1/N=C1/NC(=O)/C(=C/c2cccc(Br)c2)S1 6870644 DJMUITBJNSHINR-WJDWOHSUSA-N 403.301 4.739 30 40 HJEB CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCc1ccccc1C#N 41082765 BLTIFKGZYITIKS-HMAPJEAMSA-N 424.456 4.880 30 40 HJEB Cc1c(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)sc2nc(C(F)(F)F)ccc12 89568296 SGPYCDQNGGIOAX-LLVKDONJSA-N 400.385 4.990 30 40 HJEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(C(=O)OC)cc3)c2C)cc1 100212125 PZRXLDKBCAQONZ-MFKUBSTISA-N 404.466 4.808 30 40 HJEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)c(C)c2)C1=O 408535772 WIWQLADPOJNDHL-MOSHPQCFSA-N 422.506 4.543 30 40 HJEB COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C(C)=O)cc3)n2)c1 662186 KLXFGKHDCVNWHU-UHFFFAOYSA-N 417.490 4.562 30 40 HJEB CCN(CC)c1ccc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)o1 2173454 ZJQZOTAENDYQHV-PTNGSMBKSA-N 420.332 4.780 30 40 HJEB O=S(=O)(c1ccc(Cl)cc1)[C@H](N=C(Cl)Cl)C(Cl)(Cl)Cl 2694742 USTGCTLLLNIUHF-ZETCQYMHSA-N 403.929 4.644 30 40 HJEB CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(=O)O)n2)cc1 3652510 BIEKTMXRMNPWKZ-UHFFFAOYSA-N 410.417 4.995 30 40 HJEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccn2)cc1 5408554 SQDJQMRTIMEQMX-QFIPXVFZSA-N 414.461 4.572 30 40 HJEB COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2C)cc1OC 5485348 ADMAXUBGHCJNKM-OAHLLOKOSA-N 420.509 4.808 30 40 HJEB COc1cc(-c2cc(-c3ccc4ccccc4c3)[nH]c(=O)c2C#N)cc(OC)c1OC 5929600 CZMUOKCUEYXVCG-UHFFFAOYSA-N 412.445 4.760 30 40 HJEB Cc1csc([C@@H](C#N)C(=O)CSc2nnc(Nc3ccc(C)c(C)c3)s2)n1 7183040 RZJJUKVXEKVMEG-AWEZNQCLSA-N 415.569 4.632 30 40 HJEB C=CCNc1nc(-c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)cs1 7843361 VHWAUAHRJUUPOV-UHFFFAOYSA-N 419.554 4.613 30 40 HJEB Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(C(=O)O)cc2)cc1 12348384 KIHZBXWVQJWULW-QFIPXVFZSA-N 413.477 4.752 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(C(=O)c5ccccc5)CC4)[C@H]3C[C@H]12 12885669 LZDLFICBKDIUQP-MKUPNNEXSA-N 421.581 4.896 30 40 HJEB biogenic Cc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccc(F)cc1 16268411 XONPRHACGKQYTQ-MYYYXRDXSA-N 421.497 4.699 30 40 HJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](C)CC2=O)N1 26456726 BRIRPYGSNNHHOK-PEBXRYMYSA-N 421.928 4.896 30 40 HJEB Cc1cc(-c2ccccc2)sc1C(=O)/C=C1\Nc2ccc([N+](=O)[O-])cc2OC1=O 100889966 JSNLOSRGNFMXKQ-WJDWOHSUSA-N 406.419 4.729 30 40 HJEB O=C1/C(=C\c2ccc(O)cc2O)S/C(=N\c2ccccc2)N1CCc1ccccc1 408913901 VASSZJYMFAVQQI-LBMUFILHSA-N 416.502 4.945 30 40 HJEB COc1ccc(Br)c2c1-c1nc(/N=C/c3ccc([N+](=O)[O-])o3)sc1C2 409043865 AZCLTSMKIFKIHL-CNHKJKLMSA-N 420.244 4.737 30 40 HJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccccc1Cl 409106315 RFLOUKSNLUGRLW-FSJBWODESA-N 412.833 4.677 30 40 HJEB COc1ccc(/C=N/Nc2cc(C(F)(F)F)nc(-c3ccccc3)n2)cc1OC 4713109 FCAPHJDHSXJWNY-WYMPLXKRSA-N 402.376 4.626 30 40 HJEB C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC2CCCCC2)C1 5071358 QPUWDSOFQLWOQR-ZHALLVOQSA-N 406.530 4.595 30 40 HJEB COc1cc(C#N)ccc1OCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 6590869 FKNXWVHAJOKVDX-HXUWFJFHSA-N 416.502 4.826 30 40 HJEB Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 6813227 STSYEDYMUVWGNM-KRWDZBQOSA-N 410.520 4.913 30 40 HJEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@H](C)C3)C2=O)cc1OC 13681201 WWXWGNFWMFEOGA-WSQWEHKVSA-N 423.509 4.504 30 40 HJEB biogenic C=CCN(Cc1cccs1)Cn1nc(-c2cc(Cl)ccc2OC)[nH]c1=S 14197691 WKMMSWKVZJJDOS-UHFFFAOYSA-N 406.964 4.977 30 40 HJEB O=[N+]([O-])c1ccc([C@]2(O)CS/C(=N\Cc3ccccc3)N2Cc2ccccc2)cc1 16737531 FZSSQEKAQBDCSS-UGUGFTGJSA-N 419.506 4.545 30 40 HJEB CC(C)n1c([C@@H]2CCCN(C/C(O)=N/c3nnc(C4CC4)s3)C2)nc2ccccc21 19658586 NCWMWHABJISJRC-MRXNPFEDSA-N 424.574 4.814 30 40 HJEB CN(C)c1ccc(-n2c(SCc3cccc(C#N)c3)nc3ccccc3c2=O)cc1 67259070 RDHYWGJVVHQUSC-UHFFFAOYSA-N 412.518 4.616 30 40 HJEB O=C1[C@@H](/C=N/Cc2cccs2)C(C(F)(F)F)=NN1c1nc2ccccc2s1 100057352 LNZKMAKLQPPYHY-PQDFQZGZSA-N 408.430 4.510 30 40 HJEB CCc1ccccc1/N=C1\S/C(=C/c2cc(OC)c(OC)c(OC)c2)C(=O)N1C 213161410 ACRDRIFVWSBCKE-NMSSZPRHSA-N 412.511 4.509 30 40 HJEB CCc1ccc(/N=C/c2cc(Br)c(I)o2)cc1 408953920 QQAZFUKWBDEFIP-LZYBPNLTSA-N 404.045 4.960 30 40 HJEB CCN1CCC[C@H]1C/N=C1/NCCCCCCOc2ccccc2Oc2ncccc21 643570498 HENZMGDWXXIMQM-FQEVSTJZSA-N 422.573 4.647 30 40 HJEB Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2NCCCN(C)C)cc1 5248897 CHXPZBDPWOHIFV-UHFFFAOYSA-N 411.553 4.930 30 40 HJEB C=CCNC(=O)[C@H](C)Sc1nnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1 7128694 ZJBJVUDGQGIVLG-KRWDZBQOSA-N 404.539 4.605 30 40 HJEB CCCCOc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)c1 409058323 MJNVKTUXCYRCEN-NMSSZPRHSA-N 410.495 4.798 30 40 HJEB Cc1ccsc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409285077 SQPBCJWFOLEDNM-UHFFFAOYSA-N 404.333 4.709 30 40 HJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)[nH]c2ccccc12 409335780 YCUWPXDWNXADCT-UHFFFAOYSA-N 423.314 4.783 30 40 HJEB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O 14187725 FWKHJYVYPVAWJK-DEOSSOPVSA-N 415.880 4.846 30 40 HJEB O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)n1ncc(C(=O)Nc3ccccc3)c1N2 44859248 IDQOYHDFJTXKMQ-OAQYLSRUSA-N 418.884 4.811 30 40 HJEB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccccc3[N+](=O)[O-])cc2)cc1 89639173 BNMNZJFPJNDTKP-XNTDXEJSSA-N 422.462 4.600 30 40 HJEB CCc1ccccc1NC(=O)COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1 408576211 UADPDKQCCNPPDI-UHFFFAOYSA-N 411.457 4.729 30 40 HJEB CCCCN1C(=O)/C(=C\c2ccc(OCC(=O)O)cc2)S/C1=N\c1ccc(C)cc1 408910224 GIWWMSQVPPRSSZ-ZSICUCBDSA-N 424.522 4.863 30 40 HJEB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409161907 WUKOYTFANCCENZ-OFNOZLENSA-N 422.506 4.981 30 40 HJEB O=S(=O)(Nc1ccc(C#Cc2ccccc2)cc1)c1ccc(Br)cc1 1384310 USOBMGNXBPSHHD-UHFFFAOYSA-N 412.308 4.650 30 40 HJEB O=C1C(Br)=C(c2ccccc2)C(=O)C(Br)=C1c1ccccc1 1703607 XVLOXELMPOZKBG-UHFFFAOYSA-N 418.084 4.751 30 40 HJEB Clc1ccc(CO/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1 3316089 CQZLVIQPFMQQDP-OEAKJJBVSA-N 413.930 4.851 30 40 HJEB N#Cc1ccc(C(=O)N(Cc2ccccn2)c2nc3c(F)cc(F)cc3s2)cc1 5265248 DWSNLLJSDVQBFY-UHFFFAOYSA-N 406.417 4.688 30 40 HJEB CC(=O)C(Cc1ccc(Cl)cc1)(Cc1ccc(Cl)cc1)C(=O)/C=C/N(C)C 5480827 OAETZMCJSDUWKV-OUKQBFOZSA-N 404.337 4.998 30 40 HJEB O=C1/C(=C/c2ccccc2Cl)Oc2c1ccc1c2CN(Cc2ccncc2)CO1 8993000 ZIJLICCZCKHIDX-NHDPSOOVSA-N 404.853 4.703 30 40 HJEB O=C1Nc2ccccc2/C1=N/c1cccc2c(/N=C3/C(=O)Nc4ccccc43)cccc12 18101483 VKTAFNXPBHOVHA-UHFFFAOYSA-N 416.440 4.986 30 40 HJEB N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(Cc2ccc(Cl)s2)CC1 23908657 NUUDZQINJVHQML-UHFFFAOYSA-N 421.953 4.898 30 40 HJEB Cn1ccnc1COc1ccc(C(=O)/C=C/c2cc(Br)cs2)cc1 47168555 BLTXFJHXUDBGRF-VOTSOKGWSA-N 403.301 4.719 30 40 HJEB Cc1ccc(-c2nnc([C@@H](C)O/N=C(/N)c3ccc(Oc4ccccc4)nc3)o2)cc1 78991560 GPWDWUMCQRMUJJ-MRXNPFEDSA-N 415.453 4.630 30 40 HJEB O=C(O)c1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1 408918554 LVZRLCOUUZOTHU-CUNLUVCHSA-N 404.447 4.782 30 40 HJEB C#CCOc1ccc(C[C@H]2S/C(=N/c3ccc(OCC)cc3)N(CCC)C2=O)cc1 409149322 BMEASIXQLLIMAQ-GJQPQMNHSA-N 422.550 4.682 30 40 HJEB C#CCOc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1Br 409203503 WRCORDHMRMGDPX-SMSCYPBYSA-N 421.360 4.550 30 40 HJEB N#CC(C#N)=c1ccc2c(c1)N1C3=C(CCCC3)[C@H](c3ccccc3)[C@@H]3CCCC[C@@]31N=2 4765312 GCAYKRDFPMWOOZ-RNCAPKPVSA-N 418.544 4.836 30 40 HJEB C=CCOc1ccc([C@@H]2CC(=O)Nc3[nH]nc(-c4ccc(Cl)cc4)c32)cc1OC 4944152 QYPYLMCYFBXWMH-INIZCTEOSA-N 409.873 4.778 30 40 HJEB CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 6782334 CVPUNFTWQMQUAK-XLIONFOSSA-N 411.523 4.629 30 40 HJEB CC(C)c1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)cc1 35288727 ODSOHRIPIVUIFG-UHFFFAOYSA-N 405.479 4.689 30 40 HJEB C=CCN(Cc1cc(Br)ccc1F)C(=O)c1ccn(-c2ccccc2)n1 60323079 RJYDDCGAMZAFNJ-UHFFFAOYSA-N 414.278 4.602 30 40 HJEB C=CCOc1ccc(Br)cc1[C@@H](C[N+](=O)[O-])c1c[nH]c2ccccc12 408571825 PPZAUFATGTVWSP-QGZVFWFLSA-N 401.260 4.904 30 40 HJEB N#Cc1c(N2CCN(c3ccccc3)CC2)cc(-c2cccs2)c2c1CC(=O)CC2 585145658 QLGYDOZWCJELFM-UHFFFAOYSA-N 413.546 4.671 30 40 HJEB C=CCOc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(C(C)C)cc3)S2)cc1 2670966 YKVXGIBKLJIHJD-SGSZHJQISA-N 407.539 4.539 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C(C)(C)C)cc2)o1 4114965 UGBSXRXZOACBIS-NQIIRXRSSA-N 423.509 4.643 30 40 HJEB CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCCO4)cc1 4794492 GLNBQXUDQCMQRN-HSZRJFAPSA-N 404.510 4.724 30 40 HJEB Cc1cccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)S2)c1 5705371 AYCJUCLNSTWANL-UNOMPAQXSA-N 404.447 4.845 30 40 HJEB COCc1cc(C)nc(N/N=C/c2ccccc2OCc2ccccc2F)c1C#N 6714403 UVDBSSKIWVFXMU-LGJNPRDNSA-N 404.445 4.572 30 40 HJEB CCOc1ccc(Nc2oc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc2C#N)cc1 6870460 QWYDVRCQEOKGIX-IZZDOVSWSA-N 421.453 4.885 30 40 HJEB Cc1sc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c(C#N)c1C 17092771 KBSGGEGMJHMMPD-UHFFFAOYSA-N 421.547 4.942 30 40 HJEB C[C@@H]1CCc2c(sc(NC(=O)CCCc3nc(-c4ccccc4)no3)c2C#N)C1 21524101 NLKYBZFYKWKHNJ-CQSZACIVSA-N 406.511 4.756 30 40 HJEB CC(C)n1c(/C=C/C(=O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 22060756 FSIBOMHNSMFWBF-CVTTXWKISA-N 409.457 4.836 30 40 HJEB in-vitro C=CCN1C(=O)COc2ccc(NC(=O)c3oc4cc(C)c(Cl)cc4c3C)cc21 32593378 BXTTVIRITPXTCP-UHFFFAOYSA-N 410.857 4.867 30 40 HJEB Cc1ccc(NC(=S)NCCNc2nc3c(C)cc(C)cc3cc2C#N)c(C)c1 35312866 ABLPCYWBQXXHAS-UHFFFAOYSA-N 403.555 4.739 30 40 HJEB CN1C(=O)/C(=C/c2ccc(Cl)cc2)S/C1=N/c1ccc(Cl)c(C(=O)O)c1 100260974 PUITXMXQJSWYSR-IRNZGAOUSA-N 407.278 4.925 30 40 HJEB CCC(=O)O[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3OC(=O)CC 118929750 ZUKPWZQOHOYJDV-SWCIJUTRSA-N 416.558 4.772 30 40 HJEB CC1=CC(C)(C)N(C)c2cc(C)c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc21 208456529 FPALMNCKIGVBAF-WSDLNYQXSA-N 409.446 4.889 30 40 HJEB CCOc1cc(OCC)c(/C=N/OCc2ccccc2C#N)cc1Br 408591767 KITNRSOPZJMQGH-WSDLNYQXSA-N 403.276 4.669 30 40 HJEB O=[N+]([O-])c1ccc(COc2ccc(/C=N/OCc3cccc([N+](=O)[O-])c3)cc2)cc1 408593451 PPMCDBYYUUWOOH-LPYMAVHISA-N 407.382 4.633 30 40 HJEB COc1cc(/C=N/c2cc(Cl)ccc2C)cc(I)c1O 409213125 SLJZEUMTWDZHIY-QGMBQPNBSA-N 401.631 4.718 30 40 HJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OC 409406334 XKOCUIXMVUOZCR-UHFFFAOYSA-N 419.868 4.616 30 40 HJEB COC(=O)COc1ccc(NC(=O)c2ccccc2Sc2ccccc2C#N)cc1 1426200 ALGZXRPIRUENRK-UHFFFAOYSA-N 418.474 4.514 30 40 HJEB N#Cc1cccc(CSc2nnc(CCc3ccccc3O)n2-c2ccccc2)c1 1426276 BXWAOVCBBPOSTP-UHFFFAOYSA-N 412.518 4.922 30 40 HJEB Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 5728586 IJDHJEHWBOFZAI-NRFANRHFSA-N 414.417 4.686 30 40 HJEB C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1ccc2c(c1)CCC2 9464364 XUDBMAKSZDVEAD-UHFFFAOYSA-N 423.513 4.646 30 40 HJEB Cc1ccc(Cl)cc1NC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2 13778608 YHCKTRPVNHRKFZ-UHFFFAOYSA-O 401.317 4.643 30 40 HJEB C=CCn1c(SCC(=O)OC(C)(C)C)nc2scc(-c3cccs3)c2c1=O 13987811 OLXJJIHHLPNBLS-UHFFFAOYSA-N 420.581 4.806 30 40 HJEB CN(C)c1ccc(/C=N/N=c2\scc(-c3ccccc3)n2Cc2ccco2)cc1 16711405 GXYHUOYIAWEURV-UXOTVQNASA-N 402.523 4.859 30 40 HJEB CCCCCCCOc1ccc(CN[C@@H](C)c2nnc3n2CCC3)cc1OCC 97971403 PGHGHCKSDMELRI-SFHVURJKSA-N 400.567 4.823 30 40 HJEB C=CCN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-] 224755298 BYSYZDOBQYVNAG-UHFFFAOYSA-N 420.796 4.648 30 40 HJEB CCOc1cc([C@@H]2NC(SC)=NC(C)=C2C(C)=O)ccc1OCc1ccccc1 408731935 QWWYBETTZZXENF-QFIPXVFZSA-N 410.539 4.891 30 40 HJEB C#CCOc1c(I)cc(CNc2cc(C)ccc2C)cc1OC 409112532 GTCBOOZHGBGQIB-UHFFFAOYSA-N 421.278 4.541 30 40 HJEB O=c1c2ccccc2nc(O)n1N=Cc1ccccc1OCc1cccc2ccccc12 409354450 FPDKWFFYFILJMC-UHFFFAOYSA-N 421.456 4.717 30 40 HJEB N#Cc1ccccc1Sc1ccc(C(=O)N2CC[C@@H](OCc3ccncc3)C2)cc1 509058401 SSIMOGMKUILZJS-OAQYLSRUSA-N 415.518 4.536 30 40 HJEB CCCc1ccc(CN2CCCC[C@@H]2c2csc(Nc3ccc(C#N)nc3)n2)o1 585294846 VKKPRQGMZNGSPB-OAQYLSRUSA-N 407.543 5.426 30 40 HJEB C=CCn1c(SCc2cc(=O)oc3cc(O)ccc23)nnc1-c1cccc(C)c1 3400542 MWXIZITZMKBMME-UHFFFAOYSA-N 405.479 4.544 30 40 HJEB CCc1cc(Br)cc2c1NC(=O)/C2=N\c1ccc(C(=O)OC(C)C)cc1 9425925 WXVXZQVTXTUZOS-UHFFFAOYSA-N 415.287 4.650 30 40 HJEB CCc1ccc2nc(N3CCCN(C(=O)Nc4ccccc4F)CC3)c(C#N)cc2c1 35311729 LTYZTAYYIRLPJW-UHFFFAOYSA-N 417.488 4.552 30 40 HJEB C=CCOc1ccccc1CN(C(=O)/C=C\c1ccco1)c1ccc2c(c1)OCO2 96586134 XLEFVSGRHFUJKR-BENRWUELSA-N 403.434 4.820 30 40 HJEB COC(=O)c1cccc(-c2ccc(/C=N/Nc3ccc(C(F)(F)F)cn3)o2)c1C 409094503 FOXDZHGVJCKQIR-OPEKNORGSA-N 403.360 4.901 30 40 HJEB C=CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCC3)nnc1-c1ccccc1OC 6076682 PKTNWKUQXHAQSU-MRXNPFEDSA-N 419.550 4.992 30 40 HJEB CC1(C)Cc2c(sc(NC(=O)N3CCC(Cc4ccccc4)CC3)c2C#N)CO1 6757873 NJEWCWRHSXGXNT-UHFFFAOYSA-N 409.555 4.958 30 40 HJEB Cc1nc(-c2ccccc2)sc1C(=O)[C@@H]1[C@@H](c2ccccc2[N+](=O)[O-])C1(C#N)C#N 12953791 ITWHASFVDJHMHL-MSOLQXFVSA-N 414.446 4.657 30 40 HJEB COc1ccc(/C=[N+](\[O-])c2ccc(-c3nc(-c4ccccc4)no3)cc2)cc1OC 80343887 XJLMYRKWIWMVBE-YSMPRRRNSA-N 401.422 4.682 30 40 HJEB CCN(CC)S(=O)(=O)c1cc(/N=C/c2cccs2)ccc1N1CCCCC1 100191420 COTMZVUYLZJWMD-LTGZKZEYSA-N 405.589 4.520 30 40 HJEB Cc1ccc(COc2ccccc2/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408942416 QSVXUMLWOJHAKQ-XKZIYDEJSA-N 406.398 4.836 30 40 HJEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1 409185596 NBOHHCUBVPIQBO-OINMWHHXSA-N 404.901 4.502 30 40 HJEB O=C(c1ccccc1OCc1ccccc1)[C@H]1O[C@H]1c1ccc2c(c1)OCCCO2 2099819 ZIEYLJSUFBTLJJ-LOSJGSFVSA-N 402.446 4.750 30 40 HJEB biogenic Cc1cc2c(c(/C=N/Nc3ccccc3)c1)O[C@]1(C=C2)Oc2ccccc2C(=O)N1C 4154921 CFMDDWSPDKEUSB-IPACTHBOSA-N 411.461 4.665 30 40 HJEB C=CCC1(O)[C@@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@@H]1C 4819854 LDHOBSYIOMEWGH-KDTOMHBFSA-N 407.602 4.784 30 40 HJEB CCCC[C@@H]1S/C(=N/N=C/c2ccccc2OC)N(Cc2ccc(F)cc2)C1=O 4909252 BPHVHZOEVDJPMK-HHKSSKBBSA-N 413.518 4.859 30 40 HJEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)c(Cl)c1 5741081 SSZYSDNQGVJFNA-RGVLZGJSSA-N 400.847 4.829 30 40 HJEB O=C(O)c1ccc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 6059060 YJERZTWILLUUHS-WYMPLXKRSA-N 408.479 4.599 30 40 HJEB C=CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccc(Cl)cc2)c2cccc(C)c21 32104268 IZOVECBTAFZBFV-QHCPKHFHSA-N 418.884 4.645 30 40 HJEB COc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1OCC#N 33154807 PTPAOPUFFXSAIK-YVLHZVERSA-N 416.911 4.657 30 40 HJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)S2)cc1 408763179 HZSNGXKQLKFYNH-UNOMPAQXSA-N 420.446 4.545 30 40 HJEB C#CCOc1ccc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OCC 408763581 PVCBIQFITTWOGT-QNGOZBTKSA-N 406.507 4.551 30 40 HJEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3cccc(C)c3C)NC2=O)cc1 408955411 XBNZZQONQMATQK-STZFKDTASA-N 403.507 4.994 30 40 HJEB Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)o1 408960963 KJNZGOALWIZEER-YBFXNURJSA-N 422.437 4.984 30 40 HJEB CCOc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1OC(=O)c1ccc(F)cc1 409198070 WFDNEGCXYZDPDE-AFUMVMLFSA-N 422.412 4.588 30 40 HJEB C=CCOc1c(I)cc(/C=N/c2ccc(C)cc2)cc1OC 409215221 YXOWYCBDMPRXBJ-UDWIEESQSA-N 407.251 4.924 30 40 HJEB COc1cc(Br)cc(/C=N/c2cccc(NC(=O)c3ccco3)c2)c1O 793923 KHKYLNQWJKBYNJ-SRZZPIQSSA-N 415.243 4.759 30 40 HJEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 1104587 SFEUVXZVFNWZBU-SRZZPIQSSA-N 409.294 4.874 30 40 HJEB Cc1ccccc1N/C(S)=C(/C(=O)c1ccc(OC(F)F)cc1)[n+]1ccccc1 3293769 ALBDNKSEJVTMEJ-UHFFFAOYSA-O 413.469 4.935 30 40 HJEB COc1cc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)ccc1OCc1ccccc1 5109463 MECARSRCRZNPBD-JXMROGBWSA-N 415.445 4.501 30 40 HJEB CCOC(=O)COc1ccc2c(c1C)O/C(=C/c1cn(CC)c3ccccc13)C2=O 8990948 LRDSYHQKCUALSN-CIAFOILYSA-N 405.450 4.528 30 40 HJEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(F)cc2)C3=O)cc1OC 9281970 NVMAYQHORYJBLM-JJFYIABZSA-N 420.392 4.678 30 40 HJEB CCOc1cc(Cl)cc(/C=N/CCCNc2ccc(Cl)cc2[N+](=O)[O-])c1O 16688198 BXSKJHWGBANEAC-SRZZPIQSSA-N 412.273 4.927 30 40 HJEB COc1ccc(-c2n[nH]cc2/C=N/N=C2c3ccccc3-c3ccccc32)cc1OC 17087925 ZOMYFAMNFVOVJO-JFLMPSFJSA-N 408.461 4.946 30 40 HJEB C=CCOc1cccc(/C=C2\C(=O)N([C@H](C)c3ccccc3)C(C)=C2C(=O)OC)c1 409002639 VVHKKEFEESTWOF-VULIGXMUSA-N 403.478 4.685 30 40 HJEB CCn1c(C)cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c1C 409068412 RJFOLVQPWFMDNO-YBEGLDIGSA-N 404.333 4.779 30 40 HJEB CC1(C)CC(=O)C(=CNc2nc(-c3ccc(Br)cc3)cs2)C(=O)C1 1636066 CKMMONRUKWLFJM-UHFFFAOYSA-N 405.317 4.827 30 40 HJEB CC(C)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 5444121 QOSHDVPZPIXUJN-GOSISDBHSA-N 414.299 4.683 30 40 HJEB C=CCSc1nnc2c(n1)O[C@@H](c1ccccc1C)N(C(C)=O)c1ccccc1-2 5885594 GELHLOAJRWYNPD-NRFANRHFSA-N 404.495 4.569 30 40 HJEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1Cl)c1ccc(F)cc1 6445617 YMSLOWUKPVKUNE-HXUWFJFHSA-N 422.843 4.653 30 40 HJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(F)cc2)sc1C 8837986 LOYMYWWFZCZKIT-MRXNPFEDSA-N 414.483 4.743 30 40 HJEB O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc(-c3ccccc3)cc1)n1nnnc1N2 18200954 RHVCJXAIWXDMCW-PXDATVDWSA-N 419.488 4.756 30 40 HJEB CCc1ccccc1N/C=C1/C(=O)c2sccc2N(Cc2ccccc2)S1(=O)=O 20575651 USSDAPNLJPLOAL-ZHZULCJRSA-N 424.547 4.797 30 40 HJEB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C/C(O)=N/c1ccccc1)CC2 36447050 HDPBRQUEBSVYGH-VWLOTQADSA-N 402.494 4.940 30 40 HJEB C/N=C1/S/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)N1C 101636120 UTLIRENFLLZYSW-NNBJUWIKSA-N 411.708 4.894 30 40 HJEB Cc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2nccs2)cc1 102709931 CBWPRSAGSMRGQK-WOOAAIBNSA-N 416.458 4.824 30 40 HJEB C=C[C@@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 242750722 ZWXVYWVIUDLPJE-ZQKGQXIQSA-N 415.557 4.888 30 40 HJEB COCCN1C(=O)/C(=C/c2cccc(C(F)(F)F)c2)S/C1=N\c1ccccc1 2783300 AJHBCIDKOXWEBH-AZYDPLRBSA-N 406.429 4.956 30 40 HJEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](C)CC2=O)N1 4944130 OSVSSNQVKQUWLM-ASSNKEHSSA-N 407.901 4.588 30 40 HJEB COC(=O)c1ccc(COc2ccc(/C=C/C(=O)c3ccc4c(c3)OCO4)cc2)cc1 6647654 WGHQVAMBYCOJDF-WUXMJOGZSA-N 416.429 4.677 30 40 HJEB Cc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2ccccc2C)C(=O)N1C 101651038 CPZKHNMZQRAARH-OLRQPGBRSA-N 401.919 4.547 30 40 HJEB Cc1cc(Cl)ccc1/N=C1/S[C@@H](CC(=O)Nc2ccccc2C)C(=O)N1C 101651134 CBJKZTDBYJKUGV-OLRQPGBRSA-N 401.919 4.547 30 40 HJEB C[C@@H]1S[C@@]2(c3ccccc3)S[C@H]1[C@H](c1ccccc1)C(C#N)(C#N)C2(C#N)C#N 102038599 MCFUULIWVCQKSO-GJPCKUABSA-N 412.543 4.941 30 40 HJEB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)c(Br)c1 218880220 SHKNPNLFYSCPRW-UHFFFAOYSA-N 401.304 4.830 30 40 HJEB C=CCN(c1ccc(Cl)c(C(=O)OCC)c1)S(=O)(=O)c1ccc(Cl)cc1 224720629 OBANGLFGTSRLCE-UHFFFAOYSA-N 414.310 4.551 30 40 HJEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O 408532286 NUEDLVYFAZYAPZ-UNOMPAQXSA-N 413.882 4.824 30 40 HJEB N#CCOc1ccccc1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)O 408633901 NBEGNFGVOSAWGC-WJDWOHSUSA-N 413.842 4.510 30 40 HJEB CCOC(=O)c1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1 575243180 RHTLHIWTXLOFHU-UHFFFAOYSA-N 402.234 4.576 30 40 HJEB C/C(=N\OCc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1N1CCOCC1 6261813 NJUOMCGKSJOSJH-DHRITJCHSA-N 413.827 4.531 30 40 HJEB CC1CCN(S(=O)(=O)c2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1 6591544 YPKKMIMLACTETM-NYYWCZLTSA-N 403.931 4.657 30 40 HJEB C=C(Br)Cn1c([C@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 7543796 SXKITTDUQHUJRH-INIZCTEOSA-N 410.315 4.774 30 40 HJEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1)c1cc2ccccc2o1 8739962 IHVLIVWYCNWQOM-GOSISDBHSA-N 402.431 4.672 30 40 HJEB CCc1cc[n+](/C(C(=O)c2ccc(OC)cc2)=C(/S)Nc2cccc(C)c2)cc1 16035379 VVKXZSANYOHOQJ-UHFFFAOYSA-O 405.543 4.904 30 40 HJEB Cc1ccc(/C(=N/C(Cl)=C(Cl)Cl)n2nc(-c3ccccc3)nc2N)cc1 41097496 ZOGLEWLWVWRXAR-QJOMJCCJSA-N 406.704 4.974 30 40 HJEB COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H]3O[C@@H]3[C@@]21C 119197073 KKMYMCYFRPKELI-BHEHNVPISA-N 404.591 4.583 30 40 HJEB C=CCOc1ccc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC 408894103 DLPAMRJKLZSOQJ-UHFFFAOYSA-N 407.510 4.693 30 40 HJEB CCCOc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br 408943481 SIUWXJDDSPFCJY-ZDLGFXPLSA-N 423.223 4.500 30 40 HJEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc1OCC 408946027 XYSQSHIYLNSYHK-LDADJPATSA-N 424.884 4.745 30 40 HJEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12 2621408 GLOYRUIBXRPBBC-QFIPXVFZSA-N 408.502 4.582 30 40 HJEB CC(=O)N1CCc2c(sc(NC(=O)c3cccc(Oc4ccccc4)c3)c2C#N)C1 4275217 SOXNBVGWBSNYND-UHFFFAOYSA-N 417.490 4.569 30 40 HJEB CCC(=O)NC(Nc1sc2c(c1C#N)CCCCC2)(C(F)(F)F)C(F)(F)F 4452538 RYQPGFQYUPVXLG-UHFFFAOYSA-N 413.387 4.648 30 40 HJEB CC(C)Cc1nc([C@@H](C#N)c2cccc(Cl)c2)c2nnn(Cc3ccccc3)c2n1 4985513 UUPIJQOSSUAJCF-IBGZPJMESA-N 416.916 4.777 30 40 HJEB Cc1csc([C@@H](C#N)C(=O)CSc2nc3ccccc3n2-c2ccccc2)n1 6909037 ZQKPNTHANOTWQL-INIZCTEOSA-N 404.520 4.759 30 40 HJEB C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N(C)C1(C#N)CCCCC1 8075820 ZTAQKCSSYSXYOY-AWEZNQCLSA-N 415.588 4.507 30 40 HJEB COc1cc(/C=N/NCc2ccccc2Cl)ccc1OCc1ccccc1C#N 8811855 WFPSWXOUTLOFAO-VULFUBBASA-N 405.885 4.923 30 40 HJEB COC(=O)Nc1sc(N/N=C/c2cccc(OC)c2OC)nc1-c1cccs1 8868392 BISQRKFHGJBRRD-VXLYETTFSA-N 418.500 4.513 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(OC(C)C)cc2)no1 8996254 YSLWBYBEAQFODK-LJQANCHMSA-N 424.478 4.615 30 40 HJEB Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(F)cc2)C3=O)cc1 9419185 OWKSITDNXDPVMQ-MTJSOVHGSA-N 410.422 4.518 30 40 HJEB C#CCOc1cccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c1 15107138 LUNHFAPRYRMDAQ-QGZVFWFLSA-N 403.459 4.599 30 40 HJEB Cc1c(Cl)cccc1NC(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F 104572125 RUQVXNDGYBXHTB-GFCCVEGCSA-N 415.639 4.782 30 40 HJEB C=CCN(c1ccc(C(=O)Nc2ccc(C)cc2)cc1)S(=O)(=O)c1ccccc1 224369377 GQDGCQUMBKDWGY-UHFFFAOYSA-N 406.507 4.629 30 40 HJEB CCN1C(=O)/C(=C\c2ccc(OCC#N)c(OC)c2)S/C1=N\c1cc(C)ccc1C 408906087 HGJCPDNOERDQII-LISDSOCTSA-N 421.522 4.838 30 40 HJEB C=C[C@@H](C)N1C(=O)S/C(=C\c2cc(C)n(-c3cccc(C(=O)OCC)c3)c2C)C1=O 408964139 BVMJJPLGGHZAJE-KELUXRKGSA-N 424.522 4.882 30 40 HJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c[nH]c2ccccc12 409291994 RSQFLKBJNAJZSS-UHFFFAOYSA-N 423.314 4.820 30 40 HJEB COc1cc(/C=C2\S/C(=N/c3ccccc3Br)N=C2O)ccc1O 6641572 SXQCFGHYESQTLV-DHDCSXOGSA-N 405.273 4.895 30 40 HJEB O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1cccc(Cl)c1 17246423 LQWXDVVFZQQNMU-UHFFFAOYSA-O 421.735 4.988 30 40 HJEB CCCCNc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(Cl)cc1 32828694 SCQROVMSBOXUCO-GOSISDBHSA-N 414.918 4.534 30 40 HJEB COc1cc(/C=N/O)c(Br)cc1OCc1ccc(Br)cc1 33572488 HDVZRLAIBGKOND-QGMBQPNBSA-N 415.081 4.607 30 40 HJEB Cc1cc2cc(C#N)c(N3CCCN(C(=O)Nc4ccccc4F)CC3)nc2cc1C 35313840 IRXLCCWNMJVQNN-UHFFFAOYSA-N 417.488 4.607 30 40 HJEB N#CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409276943 YJCNLEMXTTUZLO-UHFFFAOYSA-N 420.900 4.882 30 40 HJEB C=C(Cl)CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1 6141238 YLHYYMAKODWKIH-UHFFFAOYSA-N 411.708 4.645 30 40 HJEB CCn1cc(/C=C2/Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)c2ccccc21 9423206 KVTXZDSQIWZILW-SSDVNMTOSA-N 405.450 4.608 30 40 HJEB Cc1oc2cc3oc(=O)c(C/C(O)=N/c4ncn[nH]4)c(C)c3cc2c1-c1ccccc1 13685702 PZRHRXFYJNRDMP-UHFFFAOYSA-N 414.421 4.772 30 40 HJEB Cc1ccc(O)c([C@H]2C3=C(CCCC3=O)Oc3c2c(C)nn3Cc2ccccc2)c1 18196899 NYFLUEXSUIJDND-HSZRJFAPSA-N 400.478 4.785 30 40 HJEB C=CCc1cccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1O 19682444 IZPCWYMDCJRDDQ-TURZUDJPSA-N 409.533 4.842 30 40 HJEB CC(C)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)nc(N)c32)cc1 20673742 RMSPDWVOQWKUPV-HXUWFJFHSA-N 417.557 4.737 30 40 HJEB N#Cc1c(-c2ccc(Cl)c(Cl)c2)cc2n(c1=N)CCc1cc3c(cc1-2)OCO3 101373629 ZLLISZZHOJYVMQ-UHFFFAOYSA-N 410.260 4.765 30 40 HJEB O=S(=O)(O/C1=C\CCCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 104189984 HLIGCACEVBSZEY-VURMDHGXSA-N 408.282 4.997 30 40 HJEB CCN1C(=O)/C(=C\c2cn(CC#N)c3ccccc23)S/C1=N/c1ccc(F)cc1 409237305 HVNRWYBYJWLDRO-YMERHICUSA-N 404.470 4.928 30 40 HJEB Cc1ccc(OCCN2C(=O)S/C(=C\c3cn(CC#N)c4ccccc34)C2=O)cc1 409375723 OLKFWLBNBVXOKC-STZFKDTASA-N 417.490 4.589 30 40 HJEB CN(C)[C@@H](CNc1oc(-c2ccccc2C(F)(F)F)nc1C#N)c1ccccc1 526052379 GJOLLNPLBWPAQR-SFHVURJKSA-N 400.404 4.947 30 40 HJEB Cc1nn(C(C)C)c(C)c1CN1CCC[C@H]1c1cccc(Nc2ccc(C#N)nc2)n1 585294031 CYMWHXKNHVTWRI-QHCPKHFHSA-N 415.545 4.823 30 40 HJEB CCCn1c(C)cc(C(=O)CO/N=C/C(=O)Nc2c(C)cc(C)cc2Cl)c1C 3315083 JPOXSUFZIJOCNB-FOKLQQMPSA-N 403.910 4.609 30 40 HJEB COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCO3)c(OCc2ccccc2)c1 4026604 WKGMPTDXBKVASB-YRNVUSSQSA-N 402.446 4.942 30 40 HJEB biogenic CC1=C/C(=C(\c2cc(C)c(O)cc2C)c2ccccc2S(=O)(=O)O)C(C)=CC1=O 4501387 WRRLLJYTSAASLP-FCDQGJHFSA-N 410.491 4.533 30 40 HJEB CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@@H](C)C1 5086276 STBHQAWDISKHEI-SCTDSRPQSA-N 408.546 4.699 30 40 HJEB C=CCSc1nnc2c3c4c(sc3nc(SCCC)n12)COC(C)(C)C4 5100681 LZTXXGPTHNVEDB-UHFFFAOYSA-N 406.602 4.971 30 40 HJEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 6423868 YXVJETMHNLBRGZ-IBGZPJMESA-N 411.816 4.851 30 40 HJEB COCCN1C(=O)/C(=C\c2ccc(Br)s2)S/C1=N\c1ccccc1 9311548 KGEFCACLUSUQBX-XZYLENRPSA-N 423.357 4.761 30 40 HJEB C=CCn1c(C)cc(C(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)c1C 9789384 YIWXLUWHMHTQCP-UHFFFAOYSA-N 421.497 4.751 30 40 HJEB C=CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2cccc(Cl)c2)c2cc(C)ccc21 32100748 WGYNFLOVLNHYNK-QHCPKHFHSA-N 418.884 4.645 30 40 HJEB N#Cc1cc(NC(=O)COc2cccc(C(F)(F)F)c2)ccc1OCC(F)(F)F 58952021 QHBQIJBZXNZKNO-UHFFFAOYSA-N 418.293 4.536 30 40 HJEB CC/N=C1\S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C(=O)N1CC 59104116 OCUGHVWBRCEHKT-STCVOBJUSA-N 404.875 4.610 30 40 HJEB CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCC 101034896 YJGHMLJGPSVSLF-UHFFFAOYSA-N 402.572 4.827 30 40 HJEB C=CCOc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)Cc3ccccc3C2)cc1 225945357 AAPRDLVAUAYZJP-UHFFFAOYSA-N 413.473 4.655 30 40 HJEB CCOC(=O)c1ccc(-c2ccc(/C=N/Nc3nc4ccccc4n3CC)o2)cc1 408692399 LQEIRYCKGGGWCK-BUVRLJJBSA-N 402.454 4.939 30 40 HJEB O=C(COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1Cl)Nc1ccccc1 408913119 SQCMVFRCHIBEDL-QRVIBDJDSA-N 424.844 4.712 30 40 HJEB COC(=O)c1sc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c(C#N)c1C 997427 KVPRQYKENPORKB-UHFFFAOYSA-N 415.858 4.584 30 40 HJEB C[C@H](Oc1ccc(Br)cc1Cl)C(=O)N(CCC#N)c1ccccc1 3453934 YUWCBCKZYDQLPO-ZDUSSCGKSA-N 407.695 4.817 30 40 HJEB COc1ccccc1NC(=O)[C@]1(C#N)[C@@H](c2ccccc2)[C@@]1(C)C(=O)c1ccccc1 4726396 TZUXSDADSLXAND-HRNNMHKYSA-N 410.473 4.830 30 40 HJEB Cc1cc(C)nc(N/N=C/c2ccccc2OCc2ccc(Br)cc2)n1 4880603 CKCGYGMBVJZSSU-WSDLNYQXSA-N 411.303 4.881 30 40 HJEB C=CCN1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(C)cc2C)CC1=O 4910359 ZGNGCGXFIYXRRM-FQEVSTJZSA-N 403.526 4.624 30 40 HJEB CCC[C@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1ccc(Cl)cc1 6599536 HOLRDCJYLRPMKW-QLJPJBMISA-N 410.827 4.999 30 40 HJEB C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc4[nH]ccc4c3)c(=O)oc2c1 12891809 YNWCEIBTZKSOOO-UHFFFAOYSA-N 402.450 4.719 30 40 HJEB biogenic O=C(/C=C1/Nc2ccc([N+](=O)[O-])cc2N/C1=C/C(=O)c1ccccc1)c1ccccc1 16958898 YXYOJEMCUKCGOL-NNFYUIBOSA-N 411.417 4.966 30 40 HJEB N#CCc1ccc(OCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)cc1 32738770 UTBBDLGDIURADE-GOSISDBHSA-N 407.520 4.632 30 40 HJEB Cc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1 96183723 URMRJHDZHJOKQA-SANMLTNESA-N 409.533 4.723 30 40 HJEB O=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)F 169795683 ZIRDMXNMVFKDBP-UHFFFAOYSA-N 422.137 4.898 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4F)ccc3C2=O)c(OC)c1 2429430 XQJGGRJEFLBHRA-JJFYIABZSA-N 420.392 4.678 30 40 HJEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2)cc1 5926641 AJXVVJAUQHSRGN-FQEVSTJZSA-N 405.475 4.930 30 40 HJEB Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccc(C(=O)O)cc2)cc1 12348378 KIHZBXWVQJWULW-JOCHJYFZSA-N 413.477 4.752 30 40 HJEB C=CCn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nc2ccccc21 24759578 SIRINASLXPUCRC-UHFFFAOYSA-N 404.520 4.737 30 40 HJEB C=CCN1C(=O)N=C(O)/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O 35254519 WSGRRQLKEMWKRS-XDHOZWIPSA-N 419.868 4.831 30 40 HJEB C#CCN(C[C@@H]1CCCO1)C(=O)N[C@@H](C)c1sc(-c2ccc(Cl)cc2)nc1C 72270276 OBFLGLAGIWJFLQ-YJBOKZPZSA-N 417.962 4.657 30 40 HJEB O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc(Cl)cc1 104121993 LDVCJRAILAGZKO-MRJHHRETSA-N 403.865 4.962 30 40 HJEB CCOc1ccccc1C(=O)NC(Nc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F 3103651 ZRGMWKQBPOSPQD-UHFFFAOYSA-N 424.316 4.887 30 40 HJEB CSc1ccc(/C=C/C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1 3282415 PUJVKCNKKPUYAK-NODMLJAHSA-N 407.535 4.846 30 40 HJEB O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)C1c2ccccc2-c2ccccc21 5389365 RMHKKOCCHMMUHY-KQWNVCNZSA-N 409.485 4.716 30 40 HJEB Cc1csc([C@H](C#N)C(=O)CSc2nnc(Nc3ccc(C)c(C)c3)s2)n1 7183039 RZJJUKVXEKVMEG-CQSZACIVSA-N 415.569 4.632 30 40 HJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccco2)cc1 13127468 HZWLCERKQSGFRA-SFHVURJKSA-N 424.478 4.535 30 40 HJEB Cc1cc(C(F)(F)F)c(C#N)c(S[C@H](C)C(=O)N(C)Cc2cccc(F)c2)n1 36778923 YZYCPGRQMIMCGJ-GFCCVEGCSA-N 411.424 4.559 30 40 HJEB FC1(F)C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)C1(F)F 97972143 NLQOEOVORMKOIY-LWMBPPNESA-N 412.067 4.877 30 40 HJEB CCOc1cc(/C=N/N2C(=O)CSC2=S)cc(Cl)c1OCc1ccccc1 409328432 VDXVXYKJKSMLDI-UFFVCSGVSA-N 420.943 4.512 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccco4)nc3c1[C@@H]2c1ccccc1 2245015 JSUGDBGMJDAKOB-GOSISDBHSA-N 412.449 4.552 30 40 HJEB COc1cc(/C=N/NCc2ccccc2Cl)ccc1OCc1cccc(C#N)c1 8811858 NEFHMDXWDHMMIG-VULFUBBASA-N 405.885 4.923 30 40 HJEB CCN1C(=O)/C(=C\c2ccc(N(CC)CC)cc2)S/C1=N\c1cccc(C(=O)O)c1 35656640 KIVWWNIICOIEQF-ZSICUCBDSA-N 423.538 4.855 30 40 HJEB C=CCOc1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1Br 53064455 FVEJAWAYUVZEOL-UHFFFAOYSA-N 415.375 4.768 30 40 HJEB O=C(NCc1ccc(/C=N/c2ccccc2)o1)C(=O)Nc1cc(Cl)cc(Cl)c1 408866276 DQNKEMDUMDFMDY-FOKLQQMPSA-N 416.264 4.592 30 40 HJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(F)cc2)cc1 702734 CKNZCSZMAJQKCX-OAQYLSRUSA-N 421.424 4.596 30 40 HJEB CC1=C(C(=O)Nc2ncccc2C)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1 4780939 CRCOWAMYSPYFHY-OAQYLSRUSA-N 419.500 4.772 30 40 HJEB N#CC1(C#N)[C@@H](c2ccc(O)cc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21 4797287 DBUOARVIJSYVHD-DSNGMDLFSA-N 417.468 4.676 30 40 HJEB COc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 5257440 MDCAWMOKOPRRQI-LFVJCYFKSA-N 411.469 4.813 30 40 HJEB COc1cc2c(cc1OC)/C(=C/C(=O)CCCOc1ccc(Cl)cc1C)NCC2 5389428 GZJDCASTSALHTR-MOSHPQCFSA-N 415.917 4.581 30 40 HJEB COc1ccc2c(c1)c(/C=N/Nc1ncnc3sc4c(c13)CCCC4)c(C)n2C 5516275 IVLVNSCABZXXQU-OPEKNORGSA-N 405.527 4.825 30 40 HJEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(OCCC)cc1 13634768 NIIISQUUBMTYQJ-QFIPXVFZSA-N 403.482 4.843 30 40 HJEB N#CCCCSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F 39974803 OJHSCSGZLQENKU-UHFFFAOYSA-N 409.481 4.668 30 40 HJEB N#Cc1ccc(C(=O)Nc2ncc(Cc3ccc(C#N)cc3C(F)(F)F)s2)cc1 40110804 MYTPBOSDRMVGFR-UHFFFAOYSA-N 412.396 4.748 30 40 HJEB N#CCSc1ccccc1NC(=O)CN(c1ccccc1)C1Cc2ccccc2C1 72309004 PRUBXVNXDCIGHE-UHFFFAOYSA-N 413.546 4.915 30 40 HJEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(S[C@@H](C)C(C)=O)n2)cc1OC 804073 OBCQKRHEARPMDS-NSHDSACASA-N 410.417 4.726 30 40 HJEB COc1ccc2nc(SCC(=O)Nc3ccc4sc(C)nc4c3)c(C#N)cc2c1 917519 IYKZPWDGUSLDCE-UHFFFAOYSA-N 420.519 4.764 30 40 HJEB CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2cccc(Cl)c2C)o1 2792475 KOSUFOVJMMLSIC-ODCIPOBUSA-N 412.849 4.954 30 40 HJEB CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1 5086289 STBHQAWDISKHEI-LNLFQRSKSA-N 408.546 4.699 30 40 HJEB CCCC[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2C)C1=O 9334845 VUEYFAFZKFQHEA-ZNVYLOEZSA-N 424.526 4.928 30 40 HJEB C#CCOc1ccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)cc1OC 33726215 DNQBKXLKZCBYET-UHFFFAOYSA-N 412.533 4.724 30 40 HJEB C#CCN1C(=O)S/C(=C/c2cc(Br)c(Sc3ccccc3)o2)C1=O 409044684 WRLCOZREFLQSHW-GXDHUFHOSA-N 420.309 4.863 30 40 HJEB C=CCOc1c(Cl)cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1OCC 409085111 YJXDGIKDUADQDA-ATVHPVEESA-N 404.894 4.529 30 40 HJEB C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCC3 784797 CTAWNMDMNBHHQG-UHFFFAOYSA-N 416.955 4.761 30 40 HJEB COc1ccccc1C(=O)Nc1cccc(Oc2nc(C)c([N+](=O)[O-])c(C)c2C#N)c1 1437547 CGKIETLSLLASKA-UHFFFAOYSA-N 418.409 4.532 30 40 HJEB C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccncc1 2397545 RRRRXEWOXQJGPH-UHFFFAOYSA-N 420.325 4.564 30 40 HJEB N#Cc1c(NC(=O)c2ccn(COc3ccccc3F)n2)sc2c1CCCCC2 2798091 SVYXNDQZLSWROV-UHFFFAOYSA-N 410.474 4.513 30 40 HJEB CC1CCN(S(=O)(=O)c2cc(/C(O)=N/c3cccc(Cl)c3)ccc2F)CC1 3022310 KHZBZVBUTILHHH-UHFFFAOYSA-N 410.898 4.536 30 40 HJEB C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCCC 4066546 NAVJFZFNQLZZGA-QFIPXVFZSA-N 409.526 4.809 30 40 HJEB C=CCOc1ccccc1/C=N/n1cnnc1/N=N/Cc1ccccc1OCC=C 5377474 HELZEOJJTMLZLM-LBEGURLNSA-N 402.458 4.574 30 40 HJEB N#Cc1oc2ccccc2c1NC(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1 9124929 SDESJIMEHFCRCR-CMDGGOBGSA-N 414.339 4.518 30 40 HJEB C=CCOc1ccc(/C=C2/SC(=S)N(CCc3ccc(OC)cc3)C2=O)cc1 35040833 UMBBYLYMFKSVNQ-HMMYKYKNSA-N 411.548 4.704 30 40 HJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccccc2)cc1 102799318 QTQWPZWOQUVKRA-ZHHPLPSFSA-N 413.473 4.626 30 40 HJEB CCCN1C2=C(C(=O)CCC2)C(c2ccc(OCC)c(OC)c2)C2=C1CCCC2=O 408920721 KUZCFDAQYSULTL-UHFFFAOYSA-N 409.526 4.917 30 40 HJEB COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C)c(C)c3)n2)c1 662152 LPFXSAYOMCNKSK-UHFFFAOYSA-N 403.507 4.977 30 40 HJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccc(OC)cc1 2213639 WVFXNOQNMPBXOF-UHFFFAOYSA-N 422.554 4.796 30 40 HJEB COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3onc(C)c32)cc1 9576034 IKUVEDXQMAEFRC-PGRDOPGGSA-N 414.461 4.728 30 40 HJEB Cc1cccc(N/C(S)=N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)c1 13482081 HBPUWLQFICXANP-UHFFFAOYSA-N 409.536 4.528 30 40 HJEB CC1=NN(c2ncc(-c3ccc(Cl)cc3)s2)C(=O)/C1=N\Nc1ccc(F)cc1 13940714 YSQTVBCKOQPIQQ-ULJHMMPZSA-N 413.865 4.793 30 40 HJEB CCCCCCCCCn1c(O)c(C(=O)Nc2cnccn2)c(=O)c2ccccc21 102496944 LZRSWRWRISVBCS-UHFFFAOYSA-N 408.502 4.500 30 40 HJEB N#Cc1cc2c(nc1SCC(=O)Nc1ccc(C(F)(F)F)cn1)CCCCCC2 215712694 OCYBBOKDFZLCCH-UHFFFAOYSA-N 420.460 4.757 30 40 HJEB N#Cc1c(Cc2cccc3ccccc23)nn(Cc2ccc(Br)cc2)c1N 225843503 XDKRBAYQFWIMDA-UHFFFAOYSA-N 417.310 4.892 30 40 HJEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c(Cl)cc1OC 408959936 AUVVNMINKCTJSA-VCHYOVAHSA-N 402.903 4.947 30 40 HJEB C[C@@H](NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)c1ccccc1 3253854 RTSGDVZEQSRHFR-QGZVFWFLSA-N 416.502 4.744 30 40 HJEB O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1cccnc1)Nc1ccccc1N2 4079791 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COC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1 1409169 VPIIYIJSESGCSN-HSZRJFAPSA-N 418.493 4.636 30 40 HJEB CCc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)cc1 4632282 KXVAUPPNGKPBQZ-FQEVSTJZSA-N 413.539 4.704 30 40 HJEB COc1ccc(/C=N/Nn2cncn2)cc1COc1cc(C)c(Cl)cc1C(C)C 5164214 XRTISWLZMKEJME-YSURURNPSA-N 413.909 4.529 30 40 HJEB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C[N+](C)(C)CCOC(=O)c1ccc(Cl)cc1 5276196 ITJBREVQWVHROI-IOMROCGXSA-N 424.989 4.577 30 40 HJEB CCOc1ccc([C@H]2C3=C(C[C@H](c4ccc(C)cc4)CC3=O)Nc3nc(C)nn32)cc1 8559221 MGZOPKKARNUDBS-CYFREDJKSA-N 414.509 4.709 30 40 HJEB Cc1ccccc1NC(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c1C 8926584 DKWHSUALQIGTKX-UHFFFAOYSA-N 420.450 4.649 30 40 HJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 9435223 OJJYUAYGQOECKF-HXUWFJFHSA-N 423.852 4.720 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@H]2c1cccc(OCc2ccccc2)c1 12347617 JDAQKQZENXJBMP-FQEVSTJZSA-N 415.493 4.895 30 40 HJEB C=CCOc1ccc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc1 13618645 IVXUFKIBIIWWHI-BOPFTXTBSA-N 415.312 4.906 30 40 HJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2)cc1 18284296 NKOSMOJEHMAVRQ-QFIPXVFZSA-N 415.445 4.623 30 40 HJEB Cc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1 59459392 FIUFLPOTXLLXLX-UNOMPAQXSA-N 404.447 4.845 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2Cl)cc1 102507765 FLJYAFNKUGPIJR-YDJIHCHBSA-N 407.853 4.863 30 40 HJEB C/N=C1/S/C(=C/c2cc(Br)ccc2OCc2ccccc2)C(=O)N1C 408930568 YWIVBOCZENAKRU-WZOFUNJYSA-N 417.328 4.560 30 40 HJEB Cc1nc(N[C@H]2CCc3cc(C#N)ccc32)cc(N[C@@H]2CCc3cc(C#N)ccc32)n1 618693769 OXQDBCYTLVOGSI-ZRZAMGCNSA-N 406.493 4.727 30 40 HJEB O=C(COc1ccccc1F)Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F 3446206 QFTDDYWIAVWKMH-UHFFFAOYSA-N 411.273 4.803 30 40 HJEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/NC(=S)NCc3ccccc3)o2)c(Cl)c1 4576261 GLIXSLSZAZCGSN-WSDLNYQXSA-N 414.874 4.506 30 40 HJEB COC(=O)/C=C1/S/C(=N\c2cccc(C(F)(F)F)c2)N(C2CCCCC2)C1=O 4699804 HWFLIAXFAGHTTC-DLDXWAFKSA-N 412.433 4.658 30 40 HJEB C/C(=N/N=C(N/N=C(/C)c1ccccc1)N/N=C(/C)c1ccccc1)c1ccccc1 100930581 RXBDFPMHYLTZDJ-UNSCECRTSA-N 410.525 4.794 30 40 HJEB C=CCSc1nnc(NC(=O)CSCc2ccc(Cl)cc2Cl)s1 223357328 IGDFLMUSTQLODA-UHFFFAOYSA-N 406.385 4.995 30 40 HJEB C=CCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc2ccccc2c1 225068057 BBRPHGGOYFPUPX-UHFFFAOYSA-N 402.859 4.783 30 40 HJEB CCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1C#N 225780082 GGYFAQVZYWXKGA-UHFFFAOYSA-N 419.308 4.951 30 40 HJEB Cc1cc(/C=N\c2ccc(C(C)(C)C)cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 408968270 XRPOYRDBYZJRIM-MYYYXRDXSA-N 409.555 4.790 30 40 HJEB CCc1cc(C#N)c(NC(=O)c2ccc(Br)cc2Br)s1 512917134 OMSBLKQIMARMEL-UHFFFAOYSA-N 414.122 4.959 30 40 HJEB Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(CCCc3ccc(C)o3)CC2)n1 585293828 ASKDVNVOJAJCSJ-UHFFFAOYSA-N 416.529 4.509 30 40 HJEB N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Oc3ccccc3)cc1)CCC2 691765 SXGYNUROGBBXTN-UHFFFAOYSA-N 401.491 4.965 30 40 HJEB Cc1cc(N/N=C/c2cccc([N+](=O)[O-])c2)nc(-c2ccc(Br)cc2)n1 4713102 SDUNSMHBDPFEDD-RGVLZGJSSA-N 412.247 4.569 30 40 HJEB CSc1nc(NCCOC(=O)C(C)C)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1 7995336 JJTBRSFCJXNBCM-UHFFFAOYSA-N 412.559 4.646 30 40 HJEB N#Cc1c(NC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)sc2c1CCC2 8325638 FUNPAXWEQHRKAP-JOCHJYFZSA-N 419.575 4.756 30 40 HJEB CCOP(=O)(OCC)C(C)(C)C/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 8780885 LMXCKFXUIJIWBY-SFQUDFHCSA-N 416.371 4.726 30 40 HJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2Cl)cc1 9042995 FWQPRMKYFBIPTQ-HXUWFJFHSA-N 423.852 4.720 30 40 HJEB C=CCSc1nnc(NC(=O)C2=NN(c3ccccc3)[C@@H](c3ccccc3)C2)s1 12739292 OCAMVLNNUVTFIX-GOSISDBHSA-N 421.551 4.762 30 40 HJEB Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4C[C@H](C)O[C@H](C)C4)o3)o2)c1 33027125 MERWIMDUZOXLSR-CALCHBBNSA-N 407.470 4.616 30 40 HJEB Cc1ccc(C)c(NC(=S)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c1 35292300 ORKGTQVWPHWAGR-UHFFFAOYSA-N 403.555 4.739 30 40 HJEB Cc1ccnc(NC(=O)NC(O/N=C(\Cl)C(C)C)(C(F)(F)F)C(F)(F)F)c1 100708467 XZVNSBCFLUBAOS-MRUKODCESA-N 420.741 4.557 30 40 HJEB C#CCOC(=O)c1cc(Cl)c(OCc2cccc(Br)c2)c(OCC)c1 226326501 VLZJRGVQXFPRMR-UHFFFAOYSA-N 423.690 4.870 30 40 HJEB CCc1ccc(NC(=O)COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2)cc1 408576657 YKSZESPTTVKLBM-UHFFFAOYSA-N 411.457 4.729 30 40 HJEB COc1cc(/C=N\c2ccc(N(C)C)cc2)ccc1OCc1ccc(C(=O)O)cc1 408966924 PATRESJSRADPIU-MYYYXRDXSA-N 404.466 4.789 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cccs1 2322933 MKHZIEXZEHERHG-UHFFFAOYSA-N 424.473 4.942 30 40 HJEB CCN/C(S)=N/N=C\c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 5009723 YMWWZXYWBFLOBS-YVNNLAQVSA-N 412.342 4.810 30 40 HJEB CN1C(=O)N(C)C(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc2ccccc12 102865644 XVBDRQUFJNNQCQ-LJQANCHMSA-N 421.456 4.710 30 40 HJEB Cc1ccccc1/N=C1/S[C@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1C1CC1 102961030 SPTPOLDIUQAZPS-JQBIEYAESA-N 413.930 4.771 30 40 HJEB O=C1C(=O)N(c2nccs2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Cl)cc1 104187649 IJRLLKFEXDWBSI-IBOXJLQUSA-N 414.845 4.562 30 40 HJEB C#CCOC(=O)c1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1 216831847 BGEDPDAUHXGMSO-UHFFFAOYSA-N 423.690 4.870 30 40 HJEB CC(C)COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)c(C#N)c1 225779189 WPNTXQJDZZPCAK-UHFFFAOYSA-N 412.917 4.933 30 40 HJEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(OC)c(OC)cc2Cl)S1 408845367 GHBNQBXGEBJIIC-NVMNQCDNSA-N 418.902 4.566 30 40 HJEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(C)cc(C)c3)c2C)C(C(=O)OC)=C1C 409055912 QJVKQPSCZFNHGM-HMAPJEAMSA-N 404.510 4.570 30 40 HJEB O=c1c2ccccc2nc(O)n1N=Cc1ccccc1Sc1ccc(Cl)cc1 409353297 IRVZLNCAPXDPQD-UHFFFAOYSA-N 407.882 4.789 30 40 HJEB COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OC(C)C 409402026 GBKBJSQQEWQALC-UHFFFAOYSA-N 413.477 4.742 30 40 HJEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C#N)C1 5198015 AORQVCVHMJZNIX-IMJJTQAJSA-N 400.544 4.766 30 40 HJEB Cn1c(N/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)nc2ccccc21 7343323 LESCMNJPHHQSJO-OEAKJJBVSA-N 401.426 4.507 30 40 HJEB CCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc(Br)c1OCC 13140917 BVSQKGPNEOMEGL-FNORWQNLSA-N 419.271 4.871 30 40 HJEB COc1ccc(-c2csc(/C(C#N)=N\Nc3ccc(Br)cc3)n2)cc1 13408217 GIOMFQUQLYIVOT-KQWNVCNZSA-N 413.300 4.921 30 40 HJEB Cc1ccc(C(=O)/C=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] 15979077 FNUBDCXIRVHFAV-QPJJXVBHSA-N 422.422 4.649 30 40 HJEB O=C(CCNC(=O)c1ccccc1Cl)Nc1cccc(C#Cc2cccs2)c1 32907520 OMPOHTWGCQWWCJ-UHFFFAOYSA-N 408.910 4.560 30 40 HJEB CCNc1nc(CSc2nc(C(F)F)cc(C)c2C#N)c(C(=O)OCC)s1 36612854 HUDIMIMNVCZEIE-UHFFFAOYSA-N 412.487 4.557 30 40 HJEB Cc1ccc(/N=C2/S[C@@H](CC(=O)Nc3cccc(Cl)c3C)C(=O)N2C)cc1C 54979079 PUCFPGOKHIAEIW-MLSMKVKPSA-N 415.946 4.855 30 40 HJEB Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 100136878 XSHISFCRIYNALH-JBCNATCCSA-N 414.417 4.530 30 40 HJEB C=CCn1c(CCCCCCC)nnc1SCC(=O)N[C@@H](C)c1ccccc1 408560973 RVLPNMJAXFIZQN-SFHVURJKSA-N 400.592 4.947 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1ccccc1O 408599035 CYDIGYDPXSEDCH-UHFFFAOYSA-N 408.527 4.691 30 40 HJEB CC(=O)Oc1ccc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385116 PXJBLVBDRBZQAM-AFUMVMLFSA-N 417.852 4.524 30 40 HJEB O=C(c1ccccc1OCc1ccccc1)[C@H]1O[C@@H]1c1ccc2c(c1)OCCCO2 2099814 ZIEYLJSUFBTLJJ-JWQCQUIFSA-N 402.446 4.750 30 40 HJEB biogenic Cc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1C 2237038 MATGCBPXGHDKRM-GOTYSUTNSA-N 415.946 4.855 30 40 HJEB Cc1ccccc1-n1c(SCC(=O)c2ccc(C#N)cc2)nc2ccccc2c1=O 3221301 DITUHUHFWDLZLY-UHFFFAOYSA-N 411.486 4.541 30 40 HJEB Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)c2ccccc2n1 3390112 XNGNVNYKZYQJEB-UHFFFAOYSA-N 408.552 4.871 30 40 HJEB N#Cc1c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)sc2c1CCCC2 4150697 MDWSNYUHCPLOFD-UFWORHAWSA-N 406.261 4.625 30 40 HJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(C(C)(C)C)cc1 17747806 XQGTXIQBJKIGSP-HXUWFJFHSA-N 411.498 4.500 30 40 HJEB C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)C4CCCCC4)sc3C)cc21 19820217 CKENNPUOYQNZPY-UHFFFAOYSA-N 411.527 4.549 30 40 HJEB COc1ccc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc32)cc1 32984341 IQMUZEAGYKMZNG-UHFFFAOYSA-N 423.465 4.792 30 40 HJEB Cc1cccc(C)c1-n1c(C)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C 111460873 PPAFDDDKJDOZFD-UUYOSTAYSA-N 407.430 4.973 30 40 HJEB C=CCN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(=O)(=O)c1ccccc1 224373092 ZDEVUXMZHNCOAG-UHFFFAOYSA-N 412.555 4.521 30 40 HJEB O=C(Oc1cccc(/C=N/Nc2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])cc1 408724491 LEZNCUWPXHIGTG-LPYMAVHISA-N 418.434 4.870 30 40 HJEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2ccccc2C)NC1=O 409099320 QEBPLGJSZKVTLV-BKUYFWCQSA-N 423.538 4.504 30 40 HJEB COc1ccc(Cl)cc1C(=O)O/N=C1\CCc2c(Br)ccc(OC)c21 409159939 CMCOXHOGSNVNKG-KGENOOAVSA-N 424.678 4.627 30 40 HJEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(Sc2ccc(Cl)cc2)cc1 409354679 BBEQPKWGKIUBMU-UHFFFAOYSA-N 407.882 4.789 30 40 HJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)sc1C 5490366 ZCHJNLHISTYJPV-SFHVURJKSA-N 408.454 4.682 30 40 HJEB Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccn2)cc1 8996440 QHMQTLSSPCHZPT-HXUWFJFHSA-N 404.853 4.826 30 40 HJEB COc1ccc(/C=C2\Oc3cc(OC(=O)C4CCCCC4)ccc3C2=O)cc1OC 12861929 IRXAYJNQWRXLGZ-XKZIYDEJSA-N 408.450 4.806 30 40 HJEB biogenic COc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccc(C)cc4)c(N)c23)cc1 19940012 MOEBRGWPSPJURT-UHFFFAOYSA-N 414.490 4.547 30 40 HJEB aggregator O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NC1CCCCC1 21721945 HSVOCFQVRVQIDJ-RUZDIDTESA-N 419.525 4.709 30 40 HJEB Cc1ccc2[nH]c(CSc3nnc(/N=C(\O)c4cccs4)s3)cc(=O)c2c1 33063896 IMDAWXFMDWMFIZ-UHFFFAOYSA-N 414.537 4.678 30 40 HJEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Br)c1OCC 408587990 AVHSNNNVQKOVMV-RGVLZGJSSA-N 423.263 4.705 30 40 HJEB COc1cccc(/C=N/c2cccc(C(=O)O)c2C)c1OCc1ccc(C(=O)O)cc1 409185183 TVNRCTHMQZHJOL-DHRITJCHSA-N 419.433 4.730 30 40 HJEB Cc1ccc2cc(C#N)c(NCCCN=[S@](=O)(O)c3ccc(Cl)cc3)nc2c1 409416057 ZHNMPVAHALPYOK-UHFFFAOYSA-N 414.918 4.870 30 40 HJEB C=CCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4 2316760 LCGOXQWYTRAGBT-UHFFFAOYSA-N 408.552 4.560 30 40 HJEB N#Cc1ccccc1NC(=O)COc1ncnc2scc(-c3ccc(Cl)cc3)c12 3424509 WZNRDQBDJSTUIW-UHFFFAOYSA-N 420.881 4.901 30 40 HJEB O=C(O)c1ccccc1N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 5445369 LVNARFBJVLQCLG-AFUMVMLFSA-N 400.413 4.823 30 40 HJEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N/Nc3nc4ccccc4n3C)c2C)c1 7343444 DCZCOPQJNOKFGN-MFKUBSTISA-N 415.497 4.604 30 40 HJEB Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nccs2)cc1 8914755 OPOXNNUEBKUEOD-IBGZPJMESA-N 416.458 4.981 30 40 HJEB C=CCc1ccccc1OCCn1c([C@@H](C)NC(=O)c2ccco2)nc2ccccc21 11667252 QGABOLSVFBIZKQ-GOSISDBHSA-N 415.493 4.928 30 40 HJEB O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/Nc2nc3ccccc3s2)c1O 36476352 BLJJVGBEMRJBKU-LPYMAVHISA-N 404.451 4.947 30 40 HJEB CCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(F)cc3)c(OC)c2)cc1 100889459 QVGDQWVCNBTEBH-CVKSISIWSA-N 421.424 4.981 30 40 HJEB O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1Cl)Nc1ccccc1 408575318 JODZMDOMLXTUFF-UHFFFAOYSA-N 417.848 4.820 30 40 HJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCCC3)S2)c(C)c1 409006399 JCHOCLNVVXKYCB-MOSHPQCFSA-N 422.510 4.703 30 40 HJEB CC(=O)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl 409282180 OAWFSBFKHLFYGO-UHFFFAOYSA-N 423.900 4.905 30 40 HJEB CC(=O)Oc1ccccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409300846 AOKXMUVXBVZSOU-UHFFFAOYSA-N 423.428 4.617 30 40 HJEB C=CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 1033733 AQADWEXATQDSMD-CQSZACIVSA-N 410.564 4.744 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccccc1C 2353305 WOIJNMMPQPHSJM-UHFFFAOYSA-N 408.527 4.569 30 40 HJEB N#Cc1c(N[C@@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)sc2c1CCCC2 2682448 AEDPLXGWWMKSKX-JOCHJYFZSA-N 415.518 4.549 30 40 HJEB COc1ccc(Cl)cc1C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1 3380330 BBGZKOLEQODACB-UHFFFAOYSA-N 416.915 4.616 30 40 HJEB CCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC)nn32)cc1 4369573 JLRTZEMURYMOMX-IBGZPJMESA-N 412.559 4.837 30 40 HJEB N#CC1(C#N)[C@H](c2ccc(O)cc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21 13590289 DBUOARVIJSYVHD-GVAUOCQISA-N 417.468 4.676 30 40 HJEB O=C(/C=C\c1cc(Br)ccc1O)/C=C/c1cc(Br)ccc1O 16892189 GHQJYKKGXCSWOF-SOSXVSKCSA-N 424.088 4.919 30 40 HJEB C=CCN(Cc1ccc(Cl)s1)Cc1nnc(C(=O)Nc2ccc(F)cc2)s1 36703902 MWHFAYDKSUEKLA-UHFFFAOYSA-N 422.938 4.833 30 40 HJEB CCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1 102801762 PTUTWGLGOKCGLA-MOBKVPTQSA-N 423.509 4.706 30 40 HJEB CCc1cc2c(cc1N1CCC(=O)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 114803216 LTEDFQPRGZSPDR-UHFFFAOYSA-N 411.505 4.642 30 40 HJEB in-vitro C[C@H]1CC[C@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C=O)N2C1 118936285 LHZGBHHAQLAXEG-CAKNJAFZSA-N 411.630 4.834 30 40 HJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3ccc(OC)cc3)S2)cc1 408952220 LLXKSXXMXCZIRK-RCCKNPSSSA-N 419.506 4.776 30 40 HJEB O=S(=O)(Cc1ccccc1)Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1 6228615 HHAZFOGDXKFOER-LSDHQDQOSA-N 400.887 4.509 30 40 HJEB C[C@@H](Sc1ccc2c(c1)OCCO2)C(=O)Nc1sc2c(c1C#N)CCCCC2 9613803 JWTCUCQFURCRDO-CYBMUJFWSA-N 414.552 4.779 30 40 HJEB C[C@H]1CN(Cc2csc(/N=C(\O)COc3cccc4ccccc34)n2)C[C@H](C)O1 12943462 LOXIAPYTQZYNSO-HOTGVXAUSA-N 411.527 4.573 30 40 HJEB O=C1/C(=C/c2cccnc2)Oc2c1ccc1c2CN(Cc2c(F)cccc2Cl)CO1 13736529 YMPPFABWIPCQQV-NKVSQWTQSA-N 422.843 4.842 30 40 HJEB Cc1cc(C)nc(/N=C(\N=C(/O)C(C)C)NCCc2c[nH]c3ccc(Cl)cc23)n1 18066700 UXGJMULOFYUBBM-UHFFFAOYSA-N 412.925 4.660 30 40 HJEB CC(C)c1cc(N2CCN(Cc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N 19809206 GMYIAWPQAFOWQH-UHFFFAOYSA-N 409.537 4.805 30 40 HJEB COc1ccc(/C=C2/C(=O)/C(=C/c3ccc(OC)c(O)c3)c3ccccc32)cc1O 96792329 OZNUSJWABOKRPY-AYKLPDECSA-N 400.430 4.779 30 40 HJEB CC/N=C1\S/C(=C\c2ccc(OCCOc3ccc(C)cc3)cc2)C(=O)N1CC 103686454 HTPHWWNCWDGDBD-BLOQEJBCSA-N 410.539 4.765 30 40 HJEB C=CCOc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1 223185028 UKHWIUHJBOXXFN-PGMHBOJBSA-N 404.491 4.723 30 40 HJEB COc1ccccc1N=C1NC(=O)/C(=C/c2cc([N+](=O)[O-])c(Cl)cc2Cl)S1 408720654 BHEANIKXXRXVTE-CHHVJCJISA-N 424.265 4.802 30 40 HJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc(F)cc2)o1 408794009 RCDVEQXOMWCBMJ-OAQYLSRUSA-N 415.420 4.827 30 40 HJEB COc1cccc(/C=N\c2ccc(N(C)C)cc2)c1OCc1ccc(C(=O)O)cc1 409187133 MOERSWHWYWJSBH-MYYYXRDXSA-N 404.466 4.789 30 40 HJEB Cc1nc(Sc2ccc(/C=N/c3cccc(Br)c3)cc2[N+](=O)[O-])n[nH]1 409189564 QMRSTYTZJLWUFD-GIJQJNRQSA-N 418.276 4.686 30 40 HJEB Cc1ccc2c(c1)/C(=N/OC(=O)CC(C)C)C(=O)N2Cc1cccc(C(F)(F)F)c1 1397282 QGNKICAYHIEFPG-QOMWVZHYSA-N 418.415 4.854 30 40 HJEB O=C1N/C(=N/c2ccc(F)c(Cl)c2)S/C1=C/c1ccc(Br)o1 5376731 PUZKFUKMNMNHKM-IZZDOVSWSA-N 401.644 4.726 30 40 HJEB CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O 5966392 LXOVRPMQPZTSIE-WQRHYEAKSA-N 416.271 4.906 30 40 HJEB C=CCOc1ccccc1[C@@H]1Nc2ccccc2S(=O)(=O)N1Cc1ccccc1 6361787 CJNFPJUEASMLDB-HSZRJFAPSA-N 406.507 4.567 30 40 HJEB COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N3)cc1 6732554 TXXCMTJYAWROGB-NRFANRHFSA-N 418.472 4.751 30 40 HJEB COc1cc(OC)c(OC)cc1/C=N\Nc1nc(-c2ccc(Cl)cc2)cs1 12374263 BCSGSRJSJDVVRG-FBHDLOMBSA-N 403.891 4.935 30 40 HJEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)ccc1OCc1ccccc1 20195824 RENUKNQDRVUEBP-WPWMEQJKSA-N 420.509 4.805 30 40 HJEB COc1cc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)O)ccc1OCC#N 33472625 LCDIUQNUTZFVND-SSZFMOIBSA-N 400.434 4.721 30 40 HJEB Cc1nc(CSc2ccc(/C(O)=N/c3nc(-c4ccncc4)n[nH]3)cc2)cs1 58159184 XOBOGWQZZQQGSZ-UHFFFAOYSA-N 408.512 4.560 30 40 HJEB CC1(C)[C@@H]2CC[C@]1(C)/C(=N/N=C1\NC(=O)/C(=C\C=C\c3ccc([N+](=O)[O-])cc3)S1)C2 103774091 HBDJSDPWYIRZES-PVRXPVHFSA-N 424.526 4.913 30 40 HJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N/c1ccccc1 105757084 FHMWKTOJJZQWNE-LRJXLTTPSA-N 415.518 4.986 30 40 HJEB C=CCN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 225030924 QPMYUSNCXZXPBP-UHFFFAOYSA-N 420.796 4.648 30 40 HJEB N#Cc1ccnc(Nc2nc([C@@H]3CCCN3CCOCc3ccccc3)cs2)c1 585293863 BFTQEZLMMAJUKZ-FQEVSTJZSA-N 405.527 4.507 30 40 HJEB C=CCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CCCC)cc3)S2)cc1 5546158 LFMODBDTVPBAEJ-ALAMRGAJSA-N 421.566 4.758 30 40 HJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1c(C)cccc1C 6148509 WEZCFTVDDUQFQR-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB CCC[C@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@H]2c1ccc(Cl)cc1 6599514 HOLRDCJYLRPMKW-HWPZZCPQSA-N 410.827 4.999 30 40 HJEB O=C1/C(=N\Nc2nc3ccccc3[nH]2)c2ccccc2N1Cc1ccccc1Cl 6909219 GRTQIGORQLSUIX-QOMWVZHYSA-N 401.857 4.579 30 40 HJEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(Br)cc1 9496290 ZKTOPIITIVBDPI-LJQANCHMSA-N 424.298 4.817 30 40 HJEB C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)C(C)C)C1 19085391 UDLACCXBCORHTR-DEOSSOPVSA-N 410.583 4.525 30 40 HJEB CC(C)OC(=O)CC/C(=N/Nc1cc(C(F)(F)F)ccc1Cl)C(=O)OC(C)C 21548642 DRCAVMGIEKEWPJ-UCQKPKSFSA-N 422.831 4.810 30 40 HJEB O=C1NC2=C(C(=O)c3ccccc32)[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)N1 28465832 NMVYTSWEOQRXAT-XMMPIXPASA-N 418.456 4.501 30 40 HJEB COc1cc(/C=N\O)cc(Br)c1OC(=O)c1cccc2ccccc12 226364673 NIYCJONSKRKFNE-NHDPSOOVSA-N 400.228 4.638 30 40 HJEB COC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3nc4ccccc4s3)c2C)cc1 408592604 ZSEVZRTUZYPKIO-YDZHTSKRSA-N 404.495 4.936 30 40 HJEB COc1cc2c(cc1/C=C1/SC(=Nc3ccc(Cl)c(Cl)c3)NC1=O)OCO2 409067458 DEXLADWJIQCWPJ-FZSIALSZSA-N 423.277 4.622 30 40 HJEB CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 6785549 CVOJGXKHTBZOHE-QFIPXVFZSA-N 401.462 4.929 30 40 HJEB Cc1ccc(/N=C2\NC(=O)[C@@H](CC(=O)Nc3cccc(Cl)c3C)S2)cc1C 7883355 BIRGJNTVXRHWNB-QGZVFWFLSA-N 401.919 4.513 30 40 HJEB CCOC(=O)c1ccc(/N=C2\NC(=S)N(c3ccc(C)cc3)C23CCCC3)cc1 12285413 JSRTXLBZOVDWOS-UHFFFAOYSA-N 407.539 4.909 30 40 HJEB CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(C#N)cc2)NC(=S)N1C(C)C 12637624 NJZSMWGHGYZTPQ-FQEVSTJZSA-N 424.957 4.764 30 40 HJEB Cc1csc(N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)n1 15227615 DMDKRZJPARLBST-KEBDBYFISA-N 416.300 4.879 30 40 HJEB CCC(=O)O[C@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](OC(=O)CC)CC[C@H]3[C@H]12 17002470 ZUKPWZQOHOYJDV-UJRRAURJSA-N 416.558 4.772 30 40 HJEB COC(=O)c1ccccc1/N=C\c1ccc(OCc2cccc(C(=O)O)c2)c(OC)c1 408848944 XILGLEPNLMATCX-QFEZKATASA-N 419.433 4.510 30 40 HJEB O=C(O)c1cccc(-n2cccc2/C=N\c2ccc(I)cc2)c1 409097641 NAJOSAYPGNYSHK-NDENLUEZSA-N 416.218 4.531 30 40 HJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](CC(C)C)CC(=O)O4)C2=O)cc1 1081802637 LIJLTFZSNSVDLW-ZVCOJXFSSA-N 406.434 4.528 30 40 HJEB COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)OC1=C2C(=O)c2ccccc21 3175779 GVADFKJYDNGVED-QHCPKHFHSA-N 415.401 4.796 30 40 HJEB COc1cccc(COc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2OC)C3=O)c1 5932582 INQNBIBUMCEESQ-MSXFZWOLSA-N 418.445 4.908 30 40 HJEB biogenic N#Cc1ccc(CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cc1 9881756 ZAUNOLKHUZWYCL-UHFFFAOYSA-N 407.518 4.556 30 40 HJEB CC1=NC(C(F)(F)F)(C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1Cc1ccncc1 20546845 BKTVAHKKNUVKJA-UHFFFAOYSA-N 419.369 4.822 30 40 HJEB CCN(CC)C(=O)[C@@H](Sc1nc(C)cc(C(F)(F)F)c1C#N)c1ccccc1 36784201 UJQXRVGLSHBNQD-KRWDZBQOSA-N 407.461 4.982 30 40 HJEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1 100856040 WPUPDEUWSGIFDA-LGMDPLHJSA-N 407.557 4.712 30 40 HJEB CN(C)c1ccc(/C=N/c2cc(/N=C/c3ccc(N(C)C)cc3)[nH]c(=S)n2)cc1 101627373 JJKQVKPZTKSZDX-OZEVPFDHSA-N 404.543 4.772 30 40 HJEB CCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 102800865 FRZKPXLOZQFZAX-GHNGSUTGSA-N 414.299 4.671 30 40 HJEB CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)C=CC(=O)[C@@H]13 105366765 JEPJECUEGPLKEW-PFQYPJAUSA-N 410.554 4.836 30 40 HJEB CCCC[C@@H]1SC(=Nc2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1=O 252429299 YTORJWCNYGVRPS-SFHVURJKSA-N 402.541 4.506 30 40 HJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccccc1F 408751502 ZZEINELVOLIYGL-MSXFZWOLSA-N 410.405 4.553 30 40 HJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2sc(C)c(C)c2c1=O 2236003 ATXWBXTVJUMFCJ-UHFFFAOYSA-N 419.959 4.645 30 40 HJEB Cc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccccc2F)C(=O)N1CC(C)C 3591541 QRSMFEHOSUBGJF-IPQBESIJSA-N 413.518 4.750 30 40 HJEB CCOc1ccc(OCC)c(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)c1 4848995 NLBNGKPXOFBJBO-UHFFFAOYSA-N 421.522 4.943 30 40 HJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 5465724 PSYJGKPPVBOWDD-OAQYLSRUSA-N 421.928 4.978 30 40 HJEB C=CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1 6405329 FCKHLGNSIDMVIF-UHFFFAOYSA-N 407.539 4.623 30 40 HJEB O=C1/C(=C/c2ccccc2Cl)Oc2cc(OS(=O)(=O)c3ccccc3)ccc21 9419612 CPEZPQRYADURBA-NDENLUEZSA-N 412.850 4.724 30 40 HJEB COc1ccc(OC)c([C@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2ccccc2)c1 15830282 CFYSMNWWSLCZMQ-HSZRJFAPSA-N 415.493 4.762 30 40 HJEB Cc1ccccc1/N=C1\C=C(N2CCOCC2)c2noc3c2c1c(O)c1ccccc13 102798773 GKKOAMZKCLFMJN-LGUFXXKBSA-N 411.461 4.803 30 40 HJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3cccc4ccccc34)cc1)[C@H]1C=C[C@H]2C1 104750731 UEHLTPOYJYQMPQ-AZYSNENPSA-N 422.484 4.560 30 40 HJEB CCOC(=O)c1ccc(/N=C/c2cc(Br)c(Br)o2)cc1 408859121 WPUKNFZPGRFVBT-CAOOACKPSA-N 401.054 4.732 30 40 HJEB COc1cccc2c1OCC(C(=O)N[C@@H](C)c1ccc(-c3cccc(C#N)c3)cc1)=C2 1521689415 LQOBMWVQVHYAAF-KRWDZBQOSA-N 410.473 4.887 30 40 HJEB COc1ccc(OC)c([C@H]2CC(=O)N(c3cc(C)cc(C)c3)C3=C2C(=O)CCC3)c1 4944963 JOQAYMYFMYGQDW-HXUWFJFHSA-N 405.494 4.848 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1[C@H]2c1ccc(F)cc1 5839635 VHEGSYREVUGGDC-IBGZPJMESA-N 403.457 4.918 30 40 HJEB N#CCCN(C(=O)COC(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1F 5976213 GCKPWBCKIQZNBM-UHFFFAOYSA-N 418.424 4.722 30 40 HJEB Cn1c(N/N=C/c2cn(Cc3ccccc3C#N)c3ccccc23)nc2ccccc21 7343403 INHMSOUBNDQMGD-JFLMPSFJSA-N 404.477 4.894 30 40 HJEB CCc1cccc2c(/C=N/n3c(S)nnc3-c3ccc(OC(F)F)cc3)c[nH]c12 7737731 BMEPMEHAJSKBIL-BHGWPJFGSA-N 413.453 4.761 30 40 HJEB COc1ccc([C@H]2CCCCCN2C(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1 8185812 DRRMKIMPIZYZON-NGANZDCNSA-N 420.509 4.763 30 40 HJEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(Cl)ccc3C)c2C)C(O)=NC1=S 13712150 XECIHHGFGOXLOU-YVLHZVERSA-N 413.930 4.709 30 40 HJEB Cc1ccc(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1 68576132 PWMMWMJMFLILNH-SECBINFHSA-N 419.190 4.969 30 40 HJEB biogenic Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)no1 102714561 BFCWCTWLYAVIFG-MRJHHRETSA-N 402.450 4.733 30 40 HJEB Cc1cccc(NC2=C/C(=N/S(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)c1 103321573 MBCFJODJZRCWMS-QLYXXIJNSA-N 420.465 4.504 30 40 HJEB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(C)c(Cl)c3)o2)cc1C 408784647 VNNAHXYYMODIMR-BRJLIKDPSA-N 423.900 4.864 30 40 HJEB CCn1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)c2ccccc21 408899553 UWSWNVAIZFUVMK-UHFFFAOYSA-N 418.537 4.721 30 40 HJEB COc1ccc(CN2C(=O)/C(=C/c3cccn3C)SC2=Nc2ccccc2)cc1 409121983 ZOHGZYHDHYQWMW-IRZHRRCCSA-N 403.507 4.838 30 40 HJEB CN(C)c1ccc(-c2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N3)cc1 6732532 APYJWPSZUKTWLE-NRFANRHFSA-N 419.916 4.687 30 40 HJEB C#CCOc1ccc(C[C@@H]2S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)cc1OCC 6960592 YXJSDTUIGKWKEG-ZELUPATCSA-N 422.550 4.518 30 40 HJEB CC(=O)C1=C(c2ccc(Cl)cc2)N(C(C)=O)n2c(nnc2C2CCCCC2)S1 8601780 SFMQWJJPTKYSSM-UHFFFAOYSA-N 416.934 4.527 30 40 HJEB Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1-c1ccccc1 9507541 NUKSZKNJTANKSE-UHFFFAOYSA-N 423.567 4.509 30 40 HJEB CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@@H](C)C1 17995832 STBHQAWDISKHEI-ZIFCJYIRSA-N 408.546 4.699 30 40 HJEB COc1ccc(CN/N=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)cc1OC 20196417 VREYEFIDGOHONL-JFLMPSFJSA-N 424.472 4.554 30 40 HJEB COc1ccc(/N=C\c2ccc(N(CCC#N)S(=O)(=O)c3ccccc3)cc2)cc1 104296738 QLIBLEBTZXTNPJ-BWAHOGKJSA-N 419.506 4.555 30 40 HJEB COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1OC 408847964 XJBWNYQQJLSFBE-MXAYSNPKSA-N 424.522 4.918 30 40 HJEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)cc(OC)c1OC 408913742 UCOKLAJZYCGUON-NMSSZPRHSA-N 412.511 4.725 30 40 HJEB Cc1ccccc1N=C1NC(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)S1 408949308 ATJLNSZEMJINHJ-QNGOZBTKSA-N 402.523 4.743 30 40 HJEB Oc1c(I)cc(Br)cc1/C=N\c1ccccc1F 409101975 ZSLKIKAEWNKHOY-IDUWFGFVSA-N 420.019 4.649 30 40 HJEB Cc1ccc(/N=C/c2cc(Br)cc(I)c2O)cc1 409103186 VBPYBNJZNNPYBQ-CAOOACKPSA-N 416.056 4.818 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2Cl)n1/N=C/c1cccc([N+](=O)[O-])c1 1572530 KWFBBXFFNNJRRQ-YDZHTSKRSA-N 404.813 4.507 30 40 HJEB Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1 4997053 NJHMJUVJUQWKEK-UHFFFAOYSA-N 417.494 4.565 30 40 HJEB CCCC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C1=O 5093979 NQDZYPDSFMAGPI-KVZWLNNISA-N 413.518 4.859 30 40 HJEB O=C(O/N=C1\CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(F)cccc1F 8666971 BHBFPWGEQJNWRL-DOTVFMQRSA-N 419.340 4.652 30 40 HJEB CCOc1ccc(N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 12378360 GMJAUFRJLWVUFL-UHFFFAOYSA-N 414.914 4.986 30 40 HJEB Cc1ccc(NC(=O)CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)cc1 12916263 KJLQUJWUYCKWPQ-UHFFFAOYSA-N 415.518 4.729 30 40 HJEB CC(C)(C)c1ccc(OCCN2C(=O)/C(=N\O)c3cc(Cl)cc(Cl)c32)cc1 46084939 CYSCCPYXEUIJPU-QJOMJCCJSA-N 407.297 4.895 30 40 HJEB N#Cc1cc2c(nc1SCC(=O)Nc1cccc3ncccc13)CCCCCC2 215673349 BWQVTHKCXMOPJI-UHFFFAOYSA-N 402.523 4.891 30 40 HJEB C=CCOc1c(Br)cc(CNc2cccc([N+](=O)[O-])c2)cc1OCC 408554820 DJEGEUHTXAEKIP-UHFFFAOYSA-N 407.264 4.933 30 40 HJEB COc1ccc(Br)cc1/C=C1\SC(=Nc2cc(C)ccc2C)NC1=O 408720928 HCMURXRRVSNZNO-YVLHZVERSA-N 417.328 4.966 30 40 HJEB Cc1ccc(-n2c(C)cc(/C=C3/SC(=Nc4ccc(F)cc4)NC3=O)c2C)nc1 408963123 ACOQDPKVUBTKGI-YBFXNURJSA-N 406.486 4.828 30 40 HJEB C=C[C@H](C)N1C(=O)S/C(=C\c2cc(C)n(-c3cccc(C(=O)OCC)c3)c2C)C1=O 408964136 BVMJJPLGGHZAJE-DABDWFRDSA-N 424.522 4.882 30 40 HJEB COc1cc(N2CCCC2)ccc1/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409100612 QSAWVFODBAGIDH-FSJBWODESA-N 408.380 4.668 30 40 HJEB COC(=O)c1ccc(Cn2cc(C=C3C(=O)c4ccccc4C3=O)c3ccccc32)o1 409390249 DSWBPIBAHAKOJG-UHFFFAOYSA-N 411.413 4.532 30 40 HJEB Cc1cc2c(c(/C=N/Nc3ccccc3)c1)O[C@@]1(C=C2)Oc2ccccc2C(=O)N1C 4154922 CFMDDWSPDKEUSB-HLHNIQGOSA-N 411.461 4.665 30 40 HJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccs2)sc1C 4427084 YXQSEIKRKBXYIB-CQSZACIVSA-N 402.522 4.666 30 40 HJEB CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)ccc1OCC#N 4458495 ALVJBLGBNVPZLY-HSZRJFAPSA-N 417.440 4.898 30 40 HJEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC)cc1OC 8917152 GGAIHFJNUHKWNT-JOCHJYFZSA-N 419.477 4.630 30 40 HJEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1 13682427 KZQAPDKJFHZTHW-ZHRRBRCNSA-N 402.450 4.655 30 40 HJEB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[N+](C)(C)CCOC(=O)c1ccc(Cl)cc1 33374176 ITJBREVQWVHROI-UIFIKXQLSA-N 424.989 4.577 30 40 HJEB CCCCCCCCn1c(SCC(=O)Nc2ccc(C)cc2C)nc(O)cc1=O 102800682 YPYOOOFSYDNIRG-UHFFFAOYSA-N 417.575 4.657 30 40 HJEB C=CCNC(=O)C1(Cc2ccc(-c3cccc(C)c3)cc2)CCN(C(=O)C2CC2)CC1 257287877 PRVIPMNLTPWOPA-UHFFFAOYSA-N 416.565 4.526 30 40 HJEB CCOC(=O)c1ccc(Nc2sc(C(=O)c3ccc(C)cc3C)c(N)c2C#N)cc1 1735461 BBYXPUMZNBJZIU-UHFFFAOYSA-N 419.506 4.970 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccc(Cl)cc1 2453537 DXNHQFISTUKDTN-UHFFFAOYSA-N 414.918 4.524 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccc(OC)cc45)[C@H]3C[C@@H]12 4041773 MMBRMLRSVQKWSL-GUDBEXGGSA-N 422.569 4.623 30 40 HJEB biogenic CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C[N+](C)(C)CCOC(=O)c1ccc(Cl)cc1 5276211 ITJBREVQWVHROI-DZFGPLHGSA-N 424.989 4.577 30 40 HJEB N#CC1(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)CCCC1 5901574 XANIITMDLBDZDV-UHFFFAOYSA-N 402.523 4.788 30 40 HJEB COc1ccc(NC(=O)CCCSc2nc(C)cc(C(F)(F)F)c2C#N)cc1 9420878 DQMRFXSOSAWNFT-UHFFFAOYSA-N 409.433 4.800 30 40 HJEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCCC)cc2)[C@H]1c1ccc(OCC)cc1 16737267 HDLMLDDWDVVZRT-JOCHJYFZSA-N 421.493 4.638 30 40 HJEB O=[N+]([O-])c1ccc(-c2cnc(N/N=C\c3cc(Cl)cc(Cl)c3O)nc2)cc1 17186134 PKNHLRONKCNNQA-AFPJDJCSSA-N 404.213 4.510 30 40 HJEB C=CCOc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]nc(O)c32)cc1 18196490 LZRKYTJMVFVEHD-LIRRHRJNSA-N 419.506 4.700 30 40 HJEB Cc1cccc(NC(=S)NCCCNc2nc3c(C)c(C)ccc3cc2C#N)c1 35310892 BTUJBGRDRFZPMQ-UHFFFAOYSA-N 403.555 4.820 30 40 HJEB C=CCc1cccc(CN2CCC3(CC2)Nc2cc(OC)ccc2-n2cccc23)c1O 57719960 UFMJFGABFCJNIJ-UHFFFAOYSA-N 415.537 4.837 30 40 HJEB COc1c(/C=N/c2sc3c(c2C#N)CCCC3)cc(Br)cc1[N+](=O)[O-] 408720251 KKXOWWPFYVBBJR-AWQFTUOYSA-N 420.288 4.928 30 40 HJEB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)ccc1OCc1ccccc1C#N 409024451 SUVXFFFBFDNICY-RGVLZGJSSA-N 408.479 4.591 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1cccc(C)c1 5500562 BKHAAMOKWJDQSY-UHFFFAOYSA-N 408.527 4.569 30 40 HJEB Cc1sc(NC(=O)CCCC(=O)Nc2sc(C)c(C)c2C#N)c(C#N)c1C 6186775 UZYNVHOLRYAGKT-UHFFFAOYSA-N 400.529 4.534 30 40 HJEB COc1cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC#N 9233084 LOBOJFNWIAXWJS-XDHOZWIPSA-N 410.520 4.620 30 40 HJEB C=CCn1c(SCC(=O)NC2CCCCCC2)nnc1[C@H](C)Oc1ccccc1 17090105 RNLUVIORZXGUCL-KRWDZBQOSA-N 414.575 4.535 30 40 HJEB CC[C@@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@H]4[C@@H]5CC[C@@H](O5)[C@@H]4C3=O)c2C#N)cc1 17092312 OJTVFWALLWSIAH-JFVLEENZSA-N 420.534 4.776 30 40 HJEB O=[S@](OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C12CC3CC(CC(C3)C1)C2 95671333 AFFARESYALGFCS-ICYDBSEGSA-N 414.358 4.807 30 40 HJEB Cc1ccc(C)c(NC(=O)C(=O)[C@@H]2C(=O)C3=C(CC2(C)C)Nc2ccccc2S3)c1 102970542 BSSVDPAGLPDRAK-IBGZPJMESA-N 420.534 4.856 30 40 HJEB Cc1cccc(NC(=O)COc2ccccc2C=C2C(=O)c3ccccc3C2=O)c1C 408576184 SUFMSXKBPSBFQL-UHFFFAOYSA-N 411.457 4.784 30 40 HJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccco3)sc2c1 796060 JZTLDRUFUWDHHU-KRWDZBQOSA-N 406.419 4.574 30 40 HJEB COc1cc([N+](=O)[O-])cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCCC2)c1O 1844931 ZQYBGSFEXXRMQU-FOKLQQMPSA-N 409.364 4.679 30 40 HJEB O=C(/C=C/N1CCN(/C=C/C(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 2535338 QAPIXSNLKVJVHY-WGDLNXRISA-N 415.320 4.704 30 40 HJEB CC(C)c1nc(N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)cc(N(C)C)n1 4547220 IEHRKAYAKZSDAJ-AFUMVMLFSA-N 407.493 4.830 30 40 HJEB CCn1cc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)c2ccccc21 4688387 JHCVPYNPUZSYMV-YACCPEJUSA-N 405.523 4.912 30 40 HJEB CC1=C/C(=N\C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccccc2)C(C(C)C)=CC1=O 4746897 KOKHZVBJVLZJKA-BJOIAACASA-N 420.534 4.683 30 40 HJEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(OC)c2)C3=O)cc1 5959358 PQWXBXHBFJUDCU-XKZIYDEJSA-N 402.402 4.539 30 40 HJEB biogenic C=CCc1ccccc1OCCn1c(CN(C)C(=O)c2ccco2)nc2ccccc21 11667124 JYAHHAJQHNYHSY-UHFFFAOYSA-N 415.493 4.709 30 40 HJEB Cc1c(C#N)c(NC(=O)COC(=O)C[C@H](C)c2ccccc2)n(C2CCCC2)c1C 12239712 OHZFSIDSVBTGIS-INIZCTEOSA-N 407.514 4.767 30 40 HJEB Cc1c(C#N)c(NC(=O)CSc2nc3ccccc3[nH]2)n(-c2cccc(F)c2)c1C 12579597 DABPWRSYYILFNS-UHFFFAOYSA-N 419.485 4.712 30 40 HJEB CCc1ccc(N/N=C2/C(=O)N(c3ccccc3C)N=C2c2ccc(OC)cc2)cc1 18192728 BPGCSJDQWDXJQT-SOYKGTTHSA-N 412.493 4.785 30 40 HJEB C=CCn1c(S)nnc1-c1sc(NC(=O)c2cc3ccccc3s2)nc1C 24833345 OBHYHOWKWBDLLY-UHFFFAOYSA-N 413.553 4.652 30 40 HJEB CC1=C(/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)[C@@H](c2ccccc2)N1C 101185310 SFMNJYGIXLKXQK-SGCYSOCQSA-N 401.422 4.761 30 40 HJEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3cc(C)cc(C)c3)NC2=O)cc1 408949623 BPSDTJUXXMKLDV-STZFKDTASA-N 403.507 4.994 30 40 HJEB CCOCCN1/C(=C/C=Nc2ccccc2)N(CC)c2ccc(C(=O)OCC)cc21 409415775 HXPHYQSVXPZJJY-FITPJDDDSA-N 407.514 4.790 30 40 HJEB Cc1cc(Sc2nnc3c(n2)[nH]c2ccccc23)n2c(nc3ccccc32)c1C#N 3320317 BCFSOBOMKBNKOF-UHFFFAOYSA-N 407.462 4.638 30 40 HJEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3nc4ccccc4[nH]3)c2)c1O 5285462 NQAGZGRDYIYIOT-YDZHTSKRSA-N 402.410 4.993 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccc(Cl)c1 5477742 BPYYAXGYCSRGDM-UHFFFAOYSA-N 402.882 4.654 30 40 HJEB Cc1cc(NCC(=O)Nc2cccc(Cl)c2C)n2c(nc3ccccc32)c1C#N 24949912 QOCDZCPEPHAYRP-UHFFFAOYSA-N 403.873 4.680 30 40 HJEB Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)Nc3ccc(OCC#N)cc3)c12 40130676 UFVFXKIHKJAQLP-UHFFFAOYSA-N 405.502 4.773 30 40 HJEB O=C1[C@@H](Cc2ccccc2)S/C(=N\N=C\c2ccccc2)N1/N=C/c1ccccc1 103613835 ZBMBLUNPUQBZHZ-VNQZBHQGSA-N 412.518 4.597 30 40 HJEB Cc1c2ccccc2c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)c2ccccc12 408722947 JIENLXGZXNNYPL-BVHFGYLGSA-N 406.485 4.833 30 40 HJEB Cc1c(Br)cc(C=C2C(=O)c3ccccc3C2=O)cc1Br 409392797 RZRRJHLIMUVQKM-UHFFFAOYSA-N 406.073 4.983 30 40 HJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(Br)cc1 409405164 MTOMQQDPZPEDHC-UHFFFAOYSA-N 404.267 4.708 30 40 HJEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@@H](c2ccsc2)CC(=O)O3)C1=O 1081801527 JQSRBZGNYBHUMS-MWJIIQFGSA-N 404.443 4.814 30 40 HJEB CCCC/N=C1\Sc2nc3cc4c(cc3cc2CN1Cc1cccnc1)OCO4 4858511 VXXFVCBOFLBWGW-GYHWCHFESA-N 406.511 4.623 30 40 HJEB CCc1ccc(N2C(=O)C[C@H](c3cccc(OC)c3OC)C3=C2CCCC3=O)cc1 4944957 NRLDXBXYCQDNEW-LJQANCHMSA-N 405.494 4.794 30 40 HJEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)cc1 6786732 WZKPPCKKRPHCTN-HSZRJFAPSA-N 413.473 4.516 30 40 HJEB C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@H](C)CCc3ccco3)c(=O)oc2c1 12894961 BSCVFECVVMTPBB-QGZVFWFLSA-N 423.509 4.719 30 40 HJEB biogenic CO/N=C(/CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1 20389753 UMUHOPKSLBOUAI-FVDSYPCUSA-N 417.528 4.583 30 40 HJEB C=CCOc1ccc(CN(C)C(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)cc1 23526945 UDMYMTDUNHRQAT-UHFFFAOYSA-N 404.466 4.677 30 40 HJEB C#CCOC(=O)/C=C/c1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 226335395 MMWZNSJEYZRBHY-MDZDMXLPSA-N 415.283 4.535 30 40 HJEB O=C(COc1ccc(/C=N\c2cccc(Br)c2)cc1)NCc1ccccc1 408800788 PJYHMSWQSIIVND-OYKKKHCWSA-N 423.310 4.895 30 40 HJEB C=CCOc1cccc(/C=C2\C(=O)N(c3ccc(OCC)cc3)C(C)=C2C(=O)OC)c1 409002622 VTPFVSHTUGMSKF-JWGURIENSA-N 419.477 4.527 30 40 HJEB CCOc1ccc(Br)cc1/C=C1/S/C(=N\C(C)C)N(C(C)C)C1=O 409211551 OFUGGWCQVWLQKB-FBPBHIITSA-N 411.365 4.937 30 40 HJEB CCOc1cc(/C=C2\Cc3ccccc3C2=O)cc(I)c1OC 409368986 WFYGSBFLIDBWFD-RIYZIHGNSA-N 420.246 4.521 30 40 HJEB Cc1ccc(C[C@H](C#N)Sc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 6589527 OISUSPBSPDFAIT-LEWJYISDSA-N 422.529 4.799 30 40 HJEB O=C(CNc1cc(C(F)(F)F)ccc1OCC(F)(F)F)Nc1ccccc1F 7976478 DSDAKQIQDPWAQW-UHFFFAOYSA-N 410.289 4.836 30 40 HJEB CN(C)c1ccc([C@@H](CNC(=O)c2cccc(C#N)c2)c2c[nH]c3ccccc23)cc1 8395683 ABBQWZPWEPPRFH-HSZRJFAPSA-N 408.505 4.667 30 40 HJEB Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(C)c2)C3=O)cc1 8991363 CZDYUZTWYJDYCK-XKZIYDEJSA-N 406.459 4.687 30 40 HJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1sccc1C 20068949 SLPGLYKWEAYZFQ-VGSWGCGISA-N 407.535 4.981 30 40 HJEB O=C(C[n+]1ccc(Cc2ccc(Cl)cc2)cc1)c1ccc(Br)cc1 26442041 ZYGCDWRPAJHTIG-UHFFFAOYSA-N 401.711 4.864 30 40 HJEB Cc1cc(C)c(C#N)c(SCc2nc3ccc(Cl)cn3c2Br)n1 28465654 AEIPEEQHDPWYHH-UHFFFAOYSA-N 407.724 4.926 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Cl)c2)cc1 102925173 HFSSMRGYVRPMFG-WOOAAIBNSA-N 408.841 4.571 30 40 HJEB CN(C)c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 111464974 RHPVGBJUWJRLTI-QFEZKATASA-N 407.539 4.967 30 40 HJEB COc1cc(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn23)ccc1O 408720827 DYQRCHREGXVFDD-UFFVCSGVSA-N 412.243 4.822 30 40 HJEB C=CCOc1c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC 409030702 FHAQGYTUVXSVAD-FINSYCMTSA-N 408.701 4.627 30 40 HJEB Cc1ccc(Nc2nnc(S[C@H](C)C(=O)Nc3ccc(C#N)cc3)s2)cc1C 4835569 LCYJXMKXELETGF-CQSZACIVSA-N 409.540 4.890 30 40 HJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)cc1 4905389 KSLKQKGWJPEFNR-SFHVURJKSA-N 419.930 4.795 30 40 HJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1C1CCCCC1 6790045 DOLFTTAAJUYECB-UHFFFAOYSA-N 415.950 4.768 30 40 HJEB CCn1nc(C)c(C(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)c1C 12133290 QRQNSUOQQWBFLK-UHFFFAOYSA-N 400.526 4.552 30 40 HJEB COc1cc(N2[C@@]3(C#N)CCCC[C@H]3C[C@H]3CCCC[C@@]32C#N)cc(OC)c1OC 13511317 UMSNJLWXIOEGHP-GRJZNYKUSA-N 409.530 4.828 30 40 HJEB O=C1Nc2ccc(F)cc2/C1=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O 16672989 QCWYHWFOGKQAHG-OICHLTCNSA-N 415.449 4.957 30 40 HJEB COc1ccc(/C(O)=N/c2c(NC3CCCC3)c3ccccc3oc2=O)cc1OC 20258894 WTEDOHHBEFXJIS-UHFFFAOYSA-N 408.454 4.801 30 40 HJEB CC(C)c1ccc(-n2ccnc2SCc2nc3ccccc3c(=O)n2CC#N)cc1 36396333 XZQGSJPEDHPGRU-UHFFFAOYSA-N 415.522 4.521 30 40 HJEB COC(=O)C1=C(C)N(c2ccc(Cl)c(Cl)c2)/C(=C/c2ccc(O)cc2)C1=O 107733819 VFKXSKARSSILPF-RQZCQDPDSA-N 404.249 4.576 30 40 HJEB CCOc1cc(-c2nc3ccccn3c2/N=C/c2ccc(OC)c(OC)c2)ccc1O 166590070 TZLCMCYTXXAFAT-MFKUBSTISA-N 417.465 4.873 30 40 HJEB COc1cc(/C=N/c2ccc(NC(C)=O)cc2)ccc1OCc1ccc(C(=O)O)cc1 408965134 GYPGXWWURWWBFM-AFUMVMLFSA-N 418.449 4.681 30 40 HJEB CCN1C(=O)/C(=C\c2cc(Cl)c(O)c(OC)c2)S/C1=N/c1ccc(F)cc1 409230088 BHUAZGBIGHBKRY-ODJLBJFPSA-N 406.866 4.817 30 40 HJEB CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2C(F)(F)F)C[C@@H]1c1ccccc1 1079971 SKBWNLSKIXYEJF-UZLBHIALSA-N 403.400 4.937 30 40 HJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 5409082 YHRBVAGPNVBJJX-HXUWFJFHSA-N 404.853 4.826 30 40 HJEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1Cl)c1ccc(F)cc1 6445656 YMSLOWUKPVKUNE-FQEVSTJZSA-N 422.843 4.653 30 40 HJEB C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 8958749 NYABXQWTLYSNIW-UHFFFAOYSA-N 418.415 4.895 30 40 HJEB C=CCn1c(-c2ccoc2C)nn(CN(C)Cc2nc3ccccc3s2)c1=S 12862981 HRRBAYAQDBEGJZ-UHFFFAOYSA-N 411.556 4.868 30 40 HJEB CCN(CC)S(=O)(=O)c1cc(/N=C/c2ccccc2F)ccc1N1CCCCC1 100191391 GTAJNAPJYBFOPB-JJIBRWJFSA-N 417.550 4.597 30 40 HJEB O=C(/C=C/c1ccccc1)CC(=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 103565479 AIPIGXGZRHCDOY-FOCLMDBBSA-N 409.441 4.552 30 40 HJEB C#CCOc1c(I)cc(CNc2cccc(C)c2)cc1OCC 409111595 BBIMAKVSUJHCJW-UHFFFAOYSA-N 421.278 4.622 30 40 HJEB COc1cccc(/C=N/c2cccc(C(C)=O)c2)c1OCc1ccc(C(=O)O)cc1 409186878 IZZYLILIKHNTQD-AFUMVMLFSA-N 403.434 4.926 30 40 HJEB C[C@H](NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)c1ccccc1 3253852 RTSGDVZEQSRHFR-KRWDZBQOSA-N 416.502 4.744 30 40 HJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc2ccccc12 6303993 OFFCCIPZJFNGFZ-UHFFFAOYSA-N 414.534 4.939 30 40 HJEB C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@@H]1c1cccc(OCC)c1 6743314 CNHDOXHETNNYEG-QHCPKHFHSA-N 403.482 4.529 30 40 HJEB O=C1/C(=N\c2ccc(Cl)cc2)C(n2nnc3ccccc32)=C(O)c2ccccc21 9235106 IOUABSLTSQKAIW-CLCOLTQESA-N 400.825 4.938 30 40 HJEB Cc1ccc2[nH]c(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)nc2c1 9748860 CDWOBOHUWRDWNN-UHFFFAOYSA-N 419.510 4.533 30 40 HJEB COc1cc(/C=C2\S/C(=N\Nc3ccccc3)N(c3ccccc3)C2=O)ccc1O 16806758 FFOYPOGFSNIMCW-YVADOFBFSA-N 417.490 4.905 30 40 HJEB Cc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CC(=O)O)C2=C1C(=O)CC(C)(C)C2 20026302 GDRUNTDOYIRBQZ-UHFFFAOYSA-N 421.537 4.765 30 40 HJEB C=CCN(c1ccc(CC)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224620355 JRKFDLZQNDFSLW-UHFFFAOYSA-N 400.327 4.946 30 40 HJEB C=CCN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224622412 VLLHPXUZRNQQKH-UHFFFAOYSA-N 416.326 4.700 30 40 HJEB Clc1cccc(/N=C\c2cc(Br)c(N3CCOCC3)o2)c1Cl 408820792 YTZWPGVRHUHGIZ-OCKHKDLRSA-N 404.091 4.936 30 40 HJEB C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 630231 HGNGTSGNVMTWLY-LLVKDONJSA-N 403.598 4.826 30 40 HJEB CC(C)CN(CC(C)C)c1nc2ccccc2nc1[C@H](C#N)C(=O)NC1CCCCC1 2318749 RXDLWFHTNVSGHX-FQEVSTJZSA-N 421.589 4.804 30 40 HJEB N#Cc1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2ccc(Cl)cc2Cl)c1=O 3251458 KKOPGFRXVXVPPZ-UHFFFAOYSA-N 419.651 4.606 30 40 HJEB Cc1cc(C)nc(-n2nc(C)c3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2cccs2)n1 5021085 XSBKXROGTAYYGQ-HXUWFJFHSA-N 419.554 4.850 30 40 HJEB COc1ccc(/C=N/Nc2nc(-c3ccccc3F)nc3ccccc23)c(OC)c1 5032570 NAPOSJLYKGHIBA-AFUMVMLFSA-N 402.429 4.899 30 40 HJEB CSc1nc2n(n1)[C@H](c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2 8843462 DJHBCZWCJZOXPQ-OAHLLOKOSA-N 408.449 4.677 30 40 HJEB COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@H](C)C[C@@H](C)C3)C2=O)c1OC 20650867 GYIKUMODMFEJBP-NNMJQWOPSA-N 423.509 4.504 30 40 HJEB biogenic CC/N=C1\S/C(=C/c2ccc(-c3ccc(C(=O)OC(C)C)cc3)o2)C(=O)N1CC 102443861 LAGSSNVALJKICQ-NMSSZPRHSA-N 412.511 4.824 30 40 HJEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OC)c1OCc1ccccc1C#N 408819745 RQJTTWYDYHZHFL-NDENLUEZSA-N 420.490 4.540 30 40 HJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OC(C)C 409405744 VDQCPUCMVTZNLO-UHFFFAOYSA-N 413.477 4.742 30 40 HJEB Cc1ccc(/N=C(\O)c2ccc(F)c(S(=O)(=O)N[C@H]3CCCC[C@@H]3C)c2)cc1F 3022993 IMGZGBKHTIEVPU-LIRRHRJNSA-N 422.497 4.767 30 40 HJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(C(=O)c5ccccc5)CC4)[C@H]3C[C@H]12 4086785 LZDLFICBKDIUQP-XMPCBSOPSA-N 421.581 4.896 30 40 HJEB biogenic COc1ccc([C@@H]2CC(=O)N(c3cc(C)cc(C)c3)C3=C2C(=O)CCC3)c(OC)c1 4944960 DHULOYCMBDBVIP-FQEVSTJZSA-N 405.494 4.848 30 40 HJEB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)Nc1cccc(C#N)c1 8135565 IILFFQNIHPXPBR-UHFFFAOYSA-N 408.461 4.731 30 40 HJEB COc1cccc([C@@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2ccc(C)cc2)c1O 12348437 IVOWCPIUZVNHTB-QFIPXVFZSA-N 415.493 4.768 30 40 HJEB Cc1cccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccc(Cl)cc3)n2)c1C 15859808 KHMZWRDNLXANEN-UHFFFAOYSA-N 424.913 4.722 30 40 HJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccco3)c2C#N)C1 17089665 OBSSXFNETNKSGC-XOVSCCBYSA-N 413.568 4.890 30 40 HJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@H]32)cc1OC 19832532 UCJIQKLZPHMZRU-GGAORHGYSA-N 415.489 4.746 30 40 HJEB N#Cc1nc(-c2cccc3ccccc23)oc1NC[C@H](c1ccccc1)N1CCOCC1 27750367 OJTSGKQXENDRQP-XMMPIXPASA-N 424.504 4.852 30 40 HJEB N#CC1(C#N)[C@H](c2ccc(Cl)cc2Cl)O[C@@]23CCCC[C@@H]2[C@@]1(C#N)C(=N)O3 102788043 MVXDOCCYKQMGGU-LVFSCSRESA-N 401.253 4.502 30 40 HJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)cc2)cc1 102865502 SERPTTUKWCXHER-NHFXJNLRSA-N 423.852 4.564 30 40 HJEB O=c1oc2ccccc2cc1-c1cccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1 103769488 MWXPQSKFOGYVRV-WYMPLXKRSA-N 414.373 4.848 30 40 HJEB Cc1ccc(COc2nn(Cc3ccc(Cl)c(Cl)c3)c(N)c2C#N)c(C)c1 225847266 BWQXTBYKUALZNX-UHFFFAOYSA-N 401.297 4.888 30 40 HJEB CCOc1cc(/C=N/Nc2nc(C)cs2)ccc1OC(=O)c1ccccc1OC 409059911 YQQLBEFBBNFYLI-WSDLNYQXSA-N 411.483 4.524 30 40 HJEB C#CCOc1c(I)cc(/C=N/c2cc(C)ccc2C)cc1OC 409209615 HHKTXRBSLAXKAP-CIAFOILYSA-N 419.262 4.679 30 40 HJEB Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)/C=C/C=C/c2ccccc2)c2ccccc21 4592713 RVUMQYBQKFCNQI-GLURBNCKSA-N 423.512 4.958 30 40 HJEB CC(C)CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccnc1 5858718 AXFSPBHAYWIYEQ-QGZVFWFLSA-N 424.570 4.504 30 40 HJEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1ccccc1C 6207795 GCVZLDUGVDZOKD-HKOYGPOVSA-N 409.902 4.963 30 40 HJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 6307444 MUYLUBYRNDGYNP-UHFFFAOYSA-N 406.555 4.909 30 40 HJEB O=C(O/N=C/c1ccccc1Cl)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 8986236 NAYHDVQAXGTJNA-CRXVIZHGSA-N 420.896 4.923 30 40 HJEB COc1cc(/C=N/c2c(-c3ccco3)nc3ccccn23)cc(Br)c1O 100540321 NBESCRZOGMGZLP-SRZZPIQSSA-N 412.243 4.822 30 40 HJEB O=C(COc1ccc(Br)cc1/C=N\O)Nc1ccc(Cl)c(Cl)c1 105764295 PBKVDLLPAJONEM-GXHLCREISA-N 418.074 4.582 30 40 HJEB CCOc1ccc2ccc(OCC)c(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2c1 409005097 CMWKVXJKKSNAOY-XKZIYDEJSA-N 424.413 4.900 30 40 HJEB COc1ccccc1-c1cc(-c2ccccc2)c(C#N)c(SCC(=O)NC2CC2)n1 1073847 BYSLBHVECNHJCX-UHFFFAOYSA-N 415.518 4.667 30 40 HJEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3ccc4ncccc4c32)ccc1OC(C)=O 1102635 SXIXRQCKAUWELZ-HSZRJFAPSA-N 414.461 4.733 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1 2451019 ITMXEDYKZKBFOP-UHFFFAOYSA-N 402.882 4.654 30 40 HJEB COc1ccc(OC)c([C@H]2CC(=O)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)c1 4944931 ONTCWCJPVQNQJP-GOSISDBHSA-N 411.885 4.885 30 40 HJEB COc1cccc(/C=N/c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)c1O 6787460 SRTOLAUPLCNWKL-LPYMAVHISA-N 416.886 4.606 30 40 HJEB Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1Cl 6846331 UDVTVRPPMBCMAO-JTQLQIEISA-N 403.960 4.833 30 40 HJEB C[C@H]1C[C@@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2c[nH]c4ccccc24)C3=O)C1 13680914 NQZQNGUVDSIXDN-OZQRMPCGSA-N 402.494 4.968 30 40 HJEB Cc1ccc2c(c1)s/c(=N\N=C\c1cc([N+](=O)[O-])ccc1O)n2Cc1ccccc1 13939835 WLKQGIPITQHSBN-KRLZMICPSA-N 418.478 4.608 30 40 HJEB C#CCN(C[C@@H]1CCCO1)C(=O)N[C@H](C)c1sc(-c2ccc(Cl)cc2)nc1C 72270275 OBFLGLAGIWJFLQ-QAPCUYQASA-N 417.962 4.657 30 40 HJEB CCOc1ccc2nc(/N=C\c3cc(Br)cc([N+](=O)[O-])c3O)sc2c1 83304130 SNSBBBGLHNVSHJ-LSCVHKIXSA-N 422.260 4.822 30 40 HJEB CC[C@H](C)Nc1nc2c(C)cccn2c(=O)c1/C=N/c1ccc([N+](=O)[O-])cc1Cl 100812385 SINLXBZPDXZSAR-YSRRJJCPSA-N 413.865 4.526 30 40 HJEB C=CCN(c1ccc(C(=O)Nc2c(C)cccc2C)cc1)S(=O)(=O)c1ccccc1 224369585 XPSKTULBGPKYDQ-UHFFFAOYSA-N 420.534 4.937 30 40 HJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(C)c1C 409324868 VKCPQZJSKNQSEH-LBPRGKRZSA-N 415.335 4.510 30 40 HJEB CCc1c(C#N)c(SCC(=O)Nc2ccc(C)cc2)nc2c1C(=O)CC(C)(C)C2 630292 OEODNWXOKVDLDJ-UHFFFAOYSA-N 407.539 4.710 30 40 HJEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(C)(C)O[C@@]5(C#N)[C@@]4(C)CC[C@@H]32)C1 4040185 DMKUMCNIXLRUCC-WEPYGHLGSA-N 413.558 4.905 30 40 HJEB biogenic C[C@@H]1CCc2c(sc3ncn4nc(CO/N=C/c5ccc(Cl)cc5)nc4c23)C1 5346325 GYIULSYKBKNCKL-JUWYGBDMSA-N 411.918 4.668 30 40 HJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccccc2)no1 5800527 CVZSTQWFYKJAFE-NRFANRHFSA-N 418.449 4.553 30 40 HJEB Cc1oc(-c2ccccc2)nc1CC(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1 12777934 PJQGJYXNXAQUCR-UHFFFAOYSA-N 414.490 4.750 30 40 HJEB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N\c1ccc(C)c(Cl)c1 17242264 INAVTWYUQVZHJY-GLEDVZQVSA-N 415.946 4.937 30 40 HJEB C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)CC(C)C)[C@]2(C)[C@@H]3C(C)=CC(=O)[C@@H]2[C@@H]3C1(C)C 100062340 SCDIIKOGQOUENK-UFPXUZNVSA-N 416.558 4.650 30 40 HJEB biogenic,in-vitro CC1=C(C(=O)c2ccccc2)[C@H](c2ccc3c(c2)OCO3)n2c(nc3ccccc32)N1 1428562 JMKHMADLNUTQEP-QHCPKHFHSA-N 409.445 4.937 30 40 HJEB CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1OC(=O)CC 4216520 CEJCQFWDKRWGSH-ZJASCOGOSA-N 416.558 4.772 30 40 HJEB biogenic,in-vitro CC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccccc2Br)NC(=O)N1 5787982 QFZNTMVDZCZHPW-MRXNPFEDSA-N 405.679 4.613 30 40 HJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1CC 6356443 LLSGQGWCWZXCGO-UHFFFAOYSA-N 422.554 4.645 30 40 HJEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(C)c1 13879689 ZIRNQEWTFFTWEO-UHFFFAOYSA-N 422.554 4.699 30 40 HJEB C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3ccc(OC)cc3OC)c12 23957290 XREDCCZYGYZLJH-ACCUITESSA-N 401.466 4.697 30 40 HJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2)cc1C 26779487 QKQJSMYQQCFFKL-QFIPXVFZSA-N 414.461 4.572 30 40 HJEB Cc1ccc(/N=C2/S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1C 57999372 WQMUNXGSFZVVJJ-OLRQPGBRSA-N 401.919 4.547 30 40 HJEB CCOc1ccc(/N=C2/S/C(=C\c3cccc(OCC)c3O)C(=O)N2CC)cc1 97464914 FVTKMISGPMWXKT-UVOXWLTBSA-N 412.511 4.814 30 40 HJEB CCCCCCCCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 104303510 IDGIKJLJVKXEEM-LTGZKZEYSA-N 422.525 4.663 30 40 HJEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1 408727575 FNUQOQWRRCMFKL-KTPHCJDYSA-N 415.276 4.785 30 40 HJEB C[C@H]1CCc2c(sc(NC(=O)[C@H](C)Oc3cccc(Br)c3)c2C#N)C1 954562 WERGEMSSDPQAKC-RYUDHWBXSA-N 419.344 4.913 30 40 HJEB C=CCn1c(SCc2cc(=O)oc3cc(O)c(CC)cc23)nnc1-c1ccccc1 4285919 HQDBKVNGABUDMT-UHFFFAOYSA-N 419.506 4.798 30 40 HJEB C=CCn1c(S[C@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccccc1 7148590 MRBBIRWIHUOMGV-FQEVSTJZSA-N 404.539 4.587 30 40 HJEB COc1ccc2cc([C@H](C)C(=O)NCCSCc3ccccc3C#N)ccc2c1 8350367 BNJNRQPEKTVDDJ-KRWDZBQOSA-N 404.535 4.873 30 40 HJEB CN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1cccc(Cl)c1Cl 12417019 HCCAIRNAAGWRKH-ZLFSKHNOSA-N 408.310 4.584 30 40 HJEB Cc1ccc2cc(C#N)c(NCCNC(=S)Nc3ccccc3Cl)nc2c1C 35291969 QWJLSOULVWXYQG-UHFFFAOYSA-N 409.946 4.775 30 40 HJEB CC(=O)/N=C1\NC(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)S1 991480 CCZABMPRKXBDQX-IUXPMGMMSA-N 421.305 4.679 30 40 HJEB CCOc1ccc(/N=C2/S/C(=C\c3ccc(OC)cc3OC)C(=O)N2CC)cc1 1011887 LYQPYPHWUXRFFU-GSSCTWANSA-N 412.511 4.726 30 40 HJEB ClC(Cl)(Cl)c1nc(N/N=C/c2ccc3c(c2)OCO3)c2ccccc2n1 5259547 IJIOTJUTCGGIGD-ODCIPOBUSA-N 409.660 4.631 30 40 HJEB COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2OC)C3=O)c1 5932577 RJGZVHMHPWGQRO-XKZIYDEJSA-N 402.402 4.539 30 40 HJEB biogenic O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(F)cc1)c1cc2ccccc2o1 8827759 CSCRXXVEUCNFQX-GOSISDBHSA-N 420.421 4.811 30 40 HJEB CN(C)c1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Br 9261337 KTEKNOAICZBPES-MHWRWJLKSA-N 420.307 4.546 30 40 HJEB Cc1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1 19960020 WFGHROMAMDOTLS-FZKQIMNGSA-N 414.387 4.614 30 40 HJEB C=CCc1ccccc1OCCn1c([C@H]2CCCN2C(=O)CC)nc2ccccc21 33317636 XEMASCMAGOIEPF-JOCHJYFZSA-N 403.526 4.917 30 40 HJEB Cc1ccc(NC(=S)NCCCNc2nc3c(C)cc(C)cc3cc2C#N)cc1 35312791 PZNOZHGWWDUGSN-UHFFFAOYSA-N 403.555 4.820 30 40 HJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2cccc(F)c2)cc1 102798395 CROXJJDUUVVOPP-JBCNATCCSA-N 405.400 4.900 30 40 HJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)cc1 409319643 JNYWTOKCEHFNNL-ZDUSSCGKSA-N 414.303 4.563 30 40 HJEB Cc1nc2sccn2c1CN1CCC[C@H]1c1csc(Nc2cc(C#N)ccn2)n1 585295333 VRBYVXQSLIAKTH-INIZCTEOSA-N 421.555 4.508 30 40 HJEB N#Cc1cc2c(nc1SCC(=O)Nc1sc3c(c1C#N)CCCC3)CCCCC2 663315 JWLSBHSTFWAWBB-UHFFFAOYSA-N 422.579 4.765 30 40 HJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nc2ccccc2c1=O 8282336 LLEHJVJVLJPVND-UHFFFAOYSA-N 413.930 4.584 30 40 HJEB CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1ccccc1F 8385173 FWCFRFRSABWJQZ-DJUDNFEDSA-N 419.909 4.768 30 40 HJEB N#Cc1ccc(SCCCCSc2ccc(C#N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 16384397 OUKMITRMUVEVGA-UHFFFAOYSA-N 414.468 4.911 30 40 HJEB C[C@@H]1C[C@@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2c[nH]c4ccccc24)C3=O)C1 20649897 NQZQNGUVDSIXDN-ZYTDIZHASA-N 402.494 4.968 30 40 HJEB COc1ccccc1/C=N/N=C1/S[C@H](C)C(=O)N1Cc1cccc2ccccc12 31870578 ZVGBBXYACOJTPT-YSZAJZJBSA-N 403.507 4.702 30 40 HJEB CCn1c(-c2ccco2)nn(CN(Cc2ccc(C#N)cc2)CC(F)(F)F)c1=S 40118691 OUCOFFOQCWGATL-UHFFFAOYSA-N 421.448 4.588 30 40 HJEB O=S(=O)(N/N=C\c1cccn1-c1ccc(Cl)cc1)c1ccc2ccccc2c1 96585865 PIOHUDRMRZBKSE-HAHDFKILSA-N 409.898 4.596 30 40 HJEB CC(C)COc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)c(C#N)c1 225677553 DIDCNNRXYPWZON-UHFFFAOYSA-N 407.470 4.952 30 40 HJEB C#CCOc1ccc2ccccc2c1/C=C1\SC(=Nc2ccccc2F)NC1=O 408884064 SLAPNODTQRVFDQ-STZFKDTASA-N 402.450 4.883 30 40 HJEB CC[C@H](C)N1C(=O)/C(=C\c2ccc(OCC(=O)O)cc2)S/C1=N\c1ccc(C)cc1 408908671 AWWJAPVYNRXFFF-ADEAAYACSA-N 424.522 4.861 30 40 HJEB COc1cc(/C=N\c2ccc(C)c([N+](=O)[O-])c2)ccc1OCc1ccc(C(=O)O)cc1 408965088 GISKUFHBBVKVRS-CFRMEGHHSA-N 420.421 4.940 30 40 HJEB O=C(Oc1cccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1)c1ccccc1 2321650 FZGMGLQLWQUDQA-UHFFFAOYSA-N 403.821 4.847 30 40 HJEB O=C1CCCC2=C1[C@@H](c1cccs1)c1c([nH]c(SCc3ccccc3)nc1=O)N2 2719206 LRAOKMAZEJMFSJ-GOSISDBHSA-N 421.547 4.688 30 40 HJEB Cc1cc(Br)c(O)c(/C=N/CCNc2ccc([N+](=O)[O-])cc2Cl)c1 6796498 CZMNWKRAYIPOMC-DJKKODMXSA-N 412.671 4.556 30 40 HJEB N#Cc1ccc(OCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)c(Cl)c1 8325642 FCFIMBGPNMAQIP-INIZCTEOSA-N 411.870 4.623 30 40 HJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl 8426572 UFEZEBDVNPLXFZ-SFHVURJKSA-N 420.292 4.608 30 40 HJEB N#C[C@@H](/C(=N/S(=O)(=O)c1cccs1)c1ccccc1)c1ccc2ccccc2n1 9090635 IAKJATVTXKUZKO-JJEKXKKKSA-N 417.515 4.782 30 40 HJEB COc1ccc(N/N=C(/C#N)c2nc(-c3ccc(Br)cc3)cs2)cc1 9428175 BSCVHHGPLQPZIH-KQWNVCNZSA-N 413.300 4.921 30 40 HJEB N#Cc1ccc(Cc2cnc(NC(=O)c3ccc(F)cc3Br)s2)cc1 12784262 HKSBMYVGNVXGTM-UHFFFAOYSA-N 416.275 4.759 30 40 HJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 102723873 IXBTVVYFIXFCKZ-MRJHHRETSA-N 416.477 4.907 30 40 HJEB Cc1cc(C)cc(NC(=O)COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2)c1 408576682 YPDIVOCFNSBCFE-UHFFFAOYSA-N 411.457 4.784 30 40 HJEB C#CCOc1ccc(Br)cc1-c1c(C#N)c(N)nc(C)c1-c1ccccc1 408808693 FCVRLGVGZJKGEG-UHFFFAOYSA-N 418.294 4.952 30 40 HJEB COC(=O)c1cccc(/N=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)c1 408964551 DNFGWAAIIKNFBP-QFEZKATASA-N 419.433 4.510 30 40 HJEB Cc1ccccc1NC(=O)C[n+]1c2n(c3ccc(C(F)(F)F)cc31)CCCCC2 3211420 LCQAUBVPBYMCOA-UHFFFAOYSA-O 402.440 4.621 30 40 HJEB COCC/N=C1/Sc2nc3ccc(C)cc3cc2CN1Cc1ccc(OC)cc1 4858407 DPOASZVEIHVTOE-WCWDXBQESA-N 407.539 4.662 30 40 HJEB C=CCn1c(C)cc(C(=O)COC(=O)CCc2ncc(-c3ccc(C)cc3)o2)c1C 10045169 LAOZCMUAYRQMNQ-UHFFFAOYSA-N 406.482 4.613 30 40 HJEB C=CCSc1nnc(NC(=O)C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)s1 12739294 OCAMVLNNUVTFIX-SFHVURJKSA-N 421.551 4.762 30 40 HJEB N#CCSc1ccccc1NC(=O)CN1CCCc2cc(OC(F)(F)F)ccc21 29923196 SRRUYCZXQWNOSZ-UHFFFAOYSA-N 421.444 4.592 30 40 HJEB CCc1cc2c(=O)n(/N=C/c3sc(Nc4ccccc4)nc3Cl)cnc2s1 33043960 XVQJBJSOEGKICW-ZVBGSRNCSA-N 415.931 4.756 30 40 HJEB C=CCc1cc(OCC)cc(CN(C)Cc2ccc(OC(F)F)c(OC)c2)c1O 40149261 RJUCYDIGZHMQLX-UHFFFAOYSA-N 407.457 4.761 30 40 HJEB C=CCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(OC)c(OC)cc21 101035694 BYKHHRIAGNXCKF-QOCHGBHMSA-N 423.321 4.954 30 40 HJEB CC(C)n1c(SCc2ccccc2C#N)nnc1-c1ccc2c(c1)OCCCO2 101151877 QUFNTNCGWLKRGE-UHFFFAOYSA-N 406.511 4.851 30 40 HJEB O=C1C[C@H](c2ccc(OCCc3ccccc3)cc2)C2=C(O1)C(=O)c1ccccc1C2=O 101613245 XANDLPOTNPITJN-JOCHJYFZSA-N 424.452 4.672 30 40 HJEB COc1ccc(/C=N\CCCCCC/N=C\c2ccc(OC)c(OC)c2)cc1OC 104063637 OUENWPHFDAFGST-MFYXSQMNSA-N 412.530 4.819 30 40 HJEB C=CCN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 224649067 UBRAWMFTNUVYQO-UHFFFAOYSA-N 423.534 4.964 30 40 HJEB C=CCN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 224825904 CTSBYUQGRHGKNK-UHFFFAOYSA-N 423.490 4.631 30 40 HJEB C#CCOc1ccc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc1OCC 409055723 PNVZNWXCQWSRBK-UYRXBGFRSA-N 413.882 4.992 30 40 HJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)cc2F)C1=O 409172528 JZCYNENWXDTCEZ-CIAFOILYSA-N 421.497 4.924 30 40 HJEB C=CCN1C(=O)/C(=C\c2ccc(-c3cc(C)c(C)cc3[N+](=O)[O-])o2)SC1=S 409339705 KUUSAGDABNTSCY-LICLKQGHSA-N 400.481 4.859 30 40 HJEB COC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 2474060 YFMFDOQYINRNRW-UHFFFAOYSA-N 408.494 4.873 30 40 HJEB CCn1c(SCC(=O)N(CCC#N)c2ccc(C)cc2)nnc1-c1cccc(C)c1 3350729 WRYFLZPHFPXMIW-UHFFFAOYSA-N 419.554 4.621 30 40 HJEB Oc1c(Br)cc(/C=N/Nc2nc3ccccc3o2)cc1Br 19626329 JMWKMWDFVRWUMS-REZTVBANSA-N 411.053 4.504 30 40 HJEB N#Cc1ccc(CN(CC(F)(F)F)C(=O)c2csc(-c3ccsc3)n2)cc1 43243271 IJKIMFUJIFCBOB-UHFFFAOYSA-N 407.442 4.948 30 40 HJEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccc(F)cc2)cc1 44858789 KHVREVXOKUYYJG-QFIPXVFZSA-N 416.456 4.605 30 40 HJEB Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3cc(Br)ccc3O)S2)c1 59459423 STNVNIUBDZYWQQ-SXGWCWSVSA-N 403.301 4.663 30 40 HJEB O=C(Cc1coc(-c2ccc(Cl)cc2)n1)NCC#Cc1ccc(C(F)(F)F)cc1 78992259 VNKTUTDQVDCAOW-UHFFFAOYSA-N 418.802 4.724 30 40 HJEB CC[C@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@@H]4[C@@H]5CC[C@H](O5)[C@@H]4C3=O)c2C#N)cc1 101028194 OJTVFWALLWSIAH-XCXQFJARSA-N 420.534 4.776 30 40 HJEB C=CCN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 225034047 MOAQKFYQCOBSPD-UHFFFAOYSA-N 420.796 4.648 30 40 HJEB COc1ccc(/N=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)c(OC)c1 408813771 VASOZBPKWTVCGE-MYYYXRDXSA-N 404.466 4.780 30 40 HJEB CC(C)=CC[C@@]12CC=C(C)COc3cccc4c3[C@@H](NC4=O)C(=C(O)C=C1C)C2=O 1772591351 ACOXNSQKLAZJFG-RCZVLFRGSA-N 405.494 4.884 30 40 HJEB CCN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(C)c(Cl)c1 868551 XPVGZODXVBIDSB-HLGQQVFSSA-N 401.919 4.629 30 40 HJEB Cc1ccccc1NC(=O)CSc1nc2c(c(-c3ccncc3)c1C#N)CCCC2 1097821 KBXDPZFXMMQYOF-UHFFFAOYSA-N 414.534 4.933 30 40 HJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccccc1F 6201345 AYFJCPZELMMYQX-UHFFFAOYSA-N 410.518 4.926 30 40 HJEB O=C1CCCC2=C1[C@@H](c1ccc(OCc3c(F)cccc3Cl)cc1)n1ncnc1N2 27563764 RRVOYZDDEVIURW-OAQYLSRUSA-N 424.863 4.672 30 40 HJEB C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc2ccccc2c1 225064274 CNGCMNICMVPOLW-UHFFFAOYSA-N 415.898 4.661 30 40 HJEB CCn1c(N/N=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)nc2ccccc21 408692607 QOMNBHSZRKVMSA-MFKUBSTISA-N 415.497 4.696 30 40 HJEB Cc1ccc(N2C(=O)[C@@H](/C=N\c3ccc(C4CCCCC4)cc3)C(=O)NC2=S)cc1 408766396 PYLORQTWGFIQJI-BABSMXRMSA-N 419.550 4.809 30 40 HJEB N#C[C@@H](NC(=O)c1occc1COc1ccccc1)c1cccc(C(F)(F)F)c1 505923299 RZESDRDFTFXDAN-GOSISDBHSA-N 400.356 4.872 30 40 HJEB CC[C@@H](NC(=O)C1(C)CCN(c2ccc(Cl)cc2C#N)CC1)c1c(C)noc1C 576607578 AYFIDUSPARSVFT-GOSISDBHSA-N 414.937 4.691 30 40 HJEB CC(=O)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl 1531384072 ULCXPZJNTZVRMQ-AFUMVMLFSA-N 417.852 4.524 30 40 HJEB CCCc1nc([C@H](C#N)c2cccc(Cl)c2)c2nnn(Cc3ccccc3)c2n1 4985488 PWXAHHJPKCUMBI-GOSISDBHSA-N 402.889 4.531 30 40 HJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2)cc1 6783454 IHOQVLWJHQMHPZ-JOCHJYFZSA-N 414.461 4.653 30 40 HJEB O=C(COc1ccc(Oc2ccccn2)cc1)Nc1cccc(C#Cc2ccccn2)c1 12527917 YTKOHMXNPQGIQT-UHFFFAOYSA-N 421.456 4.686 30 40 HJEB C=CCc1cc(/C=N\c2ccc(Br)cc2C)cc(OC)c1OCC(=O)O 408853457 SXDJKWZMXDQCFN-JJFYIABZSA-N 418.287 4.709 30 40 HJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc(Cl)cc1 409160268 FMOAXPZIOXPFBA-VJKRPUOMSA-N 412.876 4.566 30 40 HJEB FC(F)Oc1ccc(/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1 3260826 AEUOOMGMOPYINE-ZVHZXABRSA-N 415.465 4.999 30 40 HJEB Cc1cc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc([N+](C)(C)C)cc2)ccc1N(C)C 4365938 XPIWPALOXVBQHJ-UHFFFAOYSA-N 401.598 4.899 30 40 HJEB in-vitro O=C(/C=C/c1ccco1)C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21 8874914 PHIDDHVJHGYWME-RTHBMQBDSA-N 423.468 4.840 30 40 HJEB COc1ccc(OCCSc2nc(C)c(C(=O)Nc3ccccc3)cc2C#N)cc1 9053861 LSASGAGPDXOXCO-UHFFFAOYSA-N 419.506 4.694 30 40 HJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1cccc(F)c1 9484423 YNKXCPJFUWSMOG-LJQANCHMSA-N 403.457 4.505 30 40 HJEB N#Cc1c(NC(=O)c2sc(Nc3ccccc3)nc2N)sc2c1CCCCC2 13573702 RIXJZGQEMRBVHL-UHFFFAOYSA-N 409.540 4.923 30 40 HJEB COc1ccc(C(=O)C2=CN(c3cc(C)cc(C)c3)c3ccccc3S2(=O)=O)cc1 32984186 DPODUPULWBNSQZ-UHFFFAOYSA-N 419.502 4.962 30 40 HJEB Oc1c(I)cc(Br)cc1/C=N/c1ccccc1 59426260 FIVZZMMBSDCNQY-LZYBPNLTSA-N 402.029 4.510 30 40 HJEB COc1cc(/C=N\OCC(=O)Nc2ccccc2C)ccc1OCc1ccccc1 108973837 MAZJXHRGSQLASG-MYYYXRDXSA-N 404.466 4.572 30 40 HJEB C=CCN(c1ccccc1C(=O)OCC)S(=O)(=O)c1cc(Cl)ccc1Cl 224931291 AUCPWULXOXQXDO-UHFFFAOYSA-N 414.310 4.551 30 40 HJEB C#CCOc1ccc(Br)cc1[C@H]1SCC(=O)N1c1ccc(Cl)cc1 408557381 NBLPJEPLSCFTNQ-GOSISDBHSA-N 422.731 4.893 30 40 HJEB C=CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409301434 FQTZALAMXGGAPF-UHFFFAOYSA-N 417.509 4.900 30 40 HJEB O=C1CSC(=S)N1/N=C\c1cc(Cl)ccc1OCc1cccc(Cl)c1 409338134 DQBFQXILJBZETP-ZBKNUEDVSA-N 411.335 4.767 30 40 HJEB COc1cc(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OC 409402720 IYMNQQXIZMEDSL-UHFFFAOYSA-N 419.868 4.616 30 40 HJEB COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccccc2)c1 4170998 HDHKHXPFXONLTH-NRFANRHFSA-N 419.502 4.578 30 40 HJEB CCCOc1ccc(-c2nc(SC)nc(N3CCC(C)CC3)c2C#N)cc1OC 5607420 MVOOZPDUOMIHKA-UHFFFAOYSA-N 412.559 4.771 30 40 HJEB COc1cc(/C=N/Nc2nc(-c3ccccc3)nc3ccccc23)cc(OC)c1OC 5675423 WJJSBQWJKFRGJI-MFKUBSTISA-N 414.465 4.769 30 40 HJEB C=CCN(Cc1ccc(Cl)s1)C(=O)NCc1cccc(NC(=O)C2CC2)c1 10216819 CEKPUMJSGMGHCW-UHFFFAOYSA-N 403.935 4.648 30 40 HJEB C=C(C)Cn1cnc2c(oc3nc(-c4ccccc4)c4c(c32)CC(C)(C)OC4)c1=O 12324692 WEAUCWOEYZXDFG-UHFFFAOYSA-N 401.466 4.632 30 40 HJEB CCC(=O)c1ccc(OC[C@H](O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1 12886781 LKVXBKQOJJTMJG-JOCHJYFZSA-N 401.462 4.637 30 40 HJEB O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1cccc2ccccc12 16993795 NDSDTHZRUTYWNY-UHFFFAOYSA-O 402.905 4.834 30 40 HJEB CCN(CC)c1ccc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)c(O)c1 59514403 CYOIUHHIHVXFQB-WOJGMQOQSA-N 401.919 4.783 30 40 HJEB C=CCOc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2C)c1 223147507 IYCSVHQDECRUMM-JWGURIENSA-N 402.450 4.562 30 40 HJEB C#CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccccc2)c(Br)c1 226340731 CHOMDSILFCMFHW-CMDGGOBGSA-N 405.675 4.871 30 40 HJEB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(Cl)cc3)o2)cc1C 408779834 LUWHPBGAXIUFTD-WYMPLXKRSA-N 409.873 4.555 30 40 HJEB COc1ccc(COc2ccc(-c3c(C#N)c(N)nc4c3CCCC4)cc2OC)cc1 408977978 GNUZNPBKLFTIOJ-UHFFFAOYSA-N 415.493 4.677 30 40 HJEB N#Cc1ccnc(Nc2nc([C@H]3CCCCN3CCOCc3ccccc3)cs2)c1 585295116 MCWGAPWSSMQFHP-OAQYLSRUSA-N 419.554 4.897 30 40 HJEB Cc1cc(C)c2cc(C#N)c(SCC(=O)NCCc3c[nH]c4ccccc34)nc2c1 1354469 BBXIAYNLXIAHKI-UHFFFAOYSA-N 414.534 4.656 30 40 HJEB CC(C)(C)[C@@H]1CCc2sc(C(=O)OCC(=O)Nc3sccc3C#N)cc2C1 5365376 IIGJHQLXFVDOIN-CQSZACIVSA-N 402.541 4.628 30 40 HJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cccc(OC)c1 5478465 HATOACZDDZSPEA-UHFFFAOYSA-N 414.918 4.524 30 40 HJEB Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(C(=O)c1ccc(Cl)cc1)[C@@H]1CCCN21 6585697 BZFLYVSUGVXFCG-XUZZJYLKSA-N 416.912 4.752 30 40 HJEB Clc1cccc(Cl)c1CN/N=C/c1cc2c(cc1Br)OCO2 9196196 PWUZBMWJRTXZHI-KPSZGOFPSA-N 402.075 4.608 30 40 HJEB COc1ccc(/C=C2\S/C(=N/c3ccccc3C(F)(F)F)NC2=O)c(OC)c1 13645796 SJOURWDQCHEWIZ-SXGWCWSVSA-N 408.401 4.614 30 40 HJEB COc1ccccc1CN/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C 20762505 OOXIERJYARVLRU-ZVHZXABRSA-N 412.331 4.989 30 40 HJEB C=CCN(C(=O)CCc1ncc(-c2ccccc2F)o1)c1nc2c(s1)CCCC2 36647544 RXIBMIIZCBYVCZ-UHFFFAOYSA-N 411.502 4.968 30 40 HJEB Cc1cccc(C(=O)Nc2ncc(Cc3ccc(C#N)cc3C(F)(F)F)s2)n1 40110814 AYUBCKHDMQTFSU-UHFFFAOYSA-N 402.401 4.580 30 40 HJEB C=CCN(c1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1)S(C)(=O)=O 223924100 JZMPEHZPKQUJIU-UHFFFAOYSA-N 420.490 4.790 30 40 HJEB CCOc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OC 408739048 SBXJFORGCFTFCK-WQRHYEAKSA-N 402.903 4.947 30 40 HJEB C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc(C)cc1 682060 IKJNDCXMNFBDGH-KGENOOAVSA-N 420.509 4.614 30 40 HJEB O=C(Nc1ccc(Cl)cc1Cl)C(=NO)C(=O)Nc1ccc(Cl)cc1Cl 1410192 OQGDOEDFJANHID-UHFFFAOYSA-N 421.067 4.708 30 40 HJEB O=C(C1=C2NC(=O)c3c(sc4c3CCCC4)N2Cc2ccccc21)c1ccccc1 6060006 IQAOZRGDIPRSEK-UHFFFAOYSA-N 412.514 4.942 30 40 HJEB N#CCCSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1 6839457 KUGZQENLRCSKFD-UHFFFAOYSA-N 413.344 4.956 30 40 HJEB C=CCOC(=O)COc1cc2c(-c3cc4cccc(OC)c4o3)cc(=O)oc2cc1C 9708083 AKDYPGKBOYFNBI-UHFFFAOYSA-N 420.417 4.631 30 40 HJEB biogenic Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccccc3)o2)n(C2CCCC2)c1C 11681580 KDMXPKXDXUJVMP-UHFFFAOYSA-N 421.526 4.873 30 40 HJEB COc1ccc(CN(Cc2cccnc2)/C(S)=N\CCc2ccccc2)cc1OC 13471609 YDBUMYVAKUJAOB-UHFFFAOYSA-N 421.566 4.630 30 40 HJEB C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)C2CCC2)CC1 19700467 MXBZOYNWOZQSEV-UHFFFAOYSA-N 416.565 4.607 30 40 HJEB Cc1cccc(C(=O)Nc2nnc(/N=C/c3ccc(Br)s3)s2)c1 100808899 XKXKCCWDAGUONT-CAOOACKPSA-N 407.318 4.673 30 40 HJEB Cc1cc(NC(=O)[C@@H](C)Sc2ccccc2/N=C/c2cccnc2Cl)no1 215717995 LDEBNIYQLWXMHY-XIJPWPHISA-N 400.891 4.901 30 40 HJEB COC(=O)c1ccc(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cc3)c2C)c(C)c1 408908353 BUZUXIIBMCIXTL-QRVIBDJDSA-N 406.442 4.543 30 40 HJEB C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OCC)c1OC 409072374 NEPMVGKNXIFLDX-UHFFFAOYSA-N 407.510 4.523 30 40 HJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=C/C=C/c1ccco1 409320927 CXCWYOOTFXKPRN-ZKLRGQQVSA-N 400.276 4.813 30 40 HJEB CCc1c(C)sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1C#N 2096560 VTLZPABKCRQSJI-UHFFFAOYSA-N 412.277 4.897 30 40 HJEB COc1ccc(/C=C2\S/C(=N\c3ccccc3C(F)(F)F)NC2=O)cc1OC 5376482 XRWYBLCRUDARRR-YBEGLDIGSA-N 408.401 4.614 30 40 HJEB CCN(Cc1ccccc1)c1ccc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)cc1 6405496 AJAFXLPWRJFGLT-KOEQRZSOSA-N 421.566 4.642 30 40 HJEB Cc1ccc(/N=C(\S)N(CCN(C)C)Cc2cc3cccc(C)c3nc2O)cc1 8685784 WCODYZYNBOBXPY-UHFFFAOYSA-N 408.571 4.538 30 40 HJEB O=C1/C(=C\c2ccc(F)cc2)CN(Cc2cccnc2)C/C1=C\c1ccc(F)cc1 58166578 YMFFSJWSBVHAKU-VZHHCOETSA-N 402.444 4.912 30 40 HJEB Cc1cc(/C=N/c2cccc3ccccc23)c(C)n1-c1ccc(S(N)(=O)=O)cc1 408963960 AULUQFPLFSOIOH-MFKUBSTISA-N 403.507 4.645 30 40 HJEB